diff --git "a/visnet_reactive_int/reactivity/result.json" "b/visnet_reactive_int/reactivity/result.json" deleted file mode 100644--- "a/visnet_reactive_int/reactivity/result.json" +++ /dev/null @@ -1,95697 +0,0 @@ -{ - "score": 0.7444133163353512, - "reaction_results": { - "005639": { - "activation_energy_pred": 53.09105658053886, - "activation_energy_ref": 57.32741022808477, - "activation_energy_abs_error": 4.236353647545911, - "enthalpy_of_reaction_pred": 33.14953776737093, - "enthalpy_of_reaction_ref": 30.50842661902425, - "enthalpy_of_reaction_abs_error": 2.641111148346681 - }, - "001299": { - "activation_energy_pred": 71.45617074440815, - "activation_energy_ref": 74.0419352001336, - "activation_energy_abs_error": 2.585764455725439, - "enthalpy_of_reaction_pred": 30.19940906658303, - "enthalpy_of_reaction_ref": 30.513387959770625, - "enthalpy_of_reaction_abs_error": 0.31397889318759553 - }, - "007952": { - "activation_energy_pred": 119.6491128790367, - "activation_energy_ref": 121.87497971748235, - "activation_energy_abs_error": 2.225866838445654, - "enthalpy_of_reaction_pred": 64.65511068617343, - "enthalpy_of_reaction_ref": 59.399704969488084, - "enthalpy_of_reaction_abs_error": 5.255405716685345 - }, - "008126": { - "activation_energy_pred": 66.07387487051892, - "activation_energy_ref": 72.14720950639457, - "activation_energy_abs_error": 6.0733346358756535, - "enthalpy_of_reaction_pred": 8.467544973187614, - "enthalpy_of_reaction_ref": 8.329424096009461, - "enthalpy_of_reaction_abs_error": 0.13812087717815302 - }, - "011837": { - "activation_energy_pred": 111.11400770657929, - "activation_energy_ref": 112.3855713941739, - "activation_energy_abs_error": 1.2715636875946075, - "enthalpy_of_reaction_pred": 31.28037225463777, - "enthalpy_of_reaction_ref": 30.732225542975357, - "enthalpy_of_reaction_abs_error": 0.5481467116624117 - }, - "006880": { - "activation_energy_pred": 101.25021861548885, - "activation_energy_ref": 102.48157234556857, - "activation_energy_abs_error": 1.231353730079718, - "enthalpy_of_reaction_pred": 49.071224724903004, - "enthalpy_of_reaction_ref": 49.3492545648769, - "enthalpy_of_reaction_abs_error": 0.27802983997389674 - }, - "008314": { - "activation_energy_pred": 45.49053416441893, - "activation_energy_ref": 46.01332891889615, - "activation_energy_abs_error": 0.5227947544772178, - "enthalpy_of_reaction_pred": 8.264864375407342, - "enthalpy_of_reaction_ref": 8.62562374267145, - "enthalpy_of_reaction_abs_error": 0.36075936726410873 - }, - "011239": { - "activation_energy_pred": 98.77301130950218, - "activation_energy_ref": 101.15748699216056, - "activation_energy_abs_error": 2.384475682658376, - "enthalpy_of_reaction_pred": 24.79459312625113, - "enthalpy_of_reaction_ref": 24.43951339047635, - "enthalpy_of_reaction_abs_error": 0.3550797357747797 - }, - "001897": { - "activation_energy_pred": 103.74994598791818, - "activation_energy_ref": 108.01062112109503, - "activation_energy_abs_error": 4.260675133176846, - "enthalpy_of_reaction_pred": 41.572042607702315, - "enthalpy_of_reaction_ref": 41.381592114747036, - "enthalpy_of_reaction_abs_error": 0.1904504929552786 - }, - "000945": { - "activation_energy_pred": 97.29794695912278, - "activation_energy_ref": 97.96056454142672, - "activation_energy_abs_error": 0.6626175823039375, - "enthalpy_of_reaction_pred": 21.168862432954484, - "enthalpy_of_reaction_ref": 20.23857933204272, - "enthalpy_of_reaction_abs_error": 0.9302831009117654 - }, - "000179": { - "activation_energy_pred": 82.62612368777627, - "activation_energy_ref": 84.02189150676713, - "activation_energy_abs_error": 1.395767818990862, - "enthalpy_of_reaction_pred": 40.26587875545374, - "enthalpy_of_reaction_ref": 44.061253253923496, - "enthalpy_of_reaction_abs_error": 3.795374498469755 - }, - "003398": { - "activation_energy_pred": 55.19668279061443, - "activation_energy_ref": 54.305868950585136, - "activation_energy_abs_error": 0.8908138400292955, - "enthalpy_of_reaction_pred": 23.285748676251387, - "enthalpy_of_reaction_ref": 21.695793702063384, - "enthalpy_of_reaction_abs_error": 1.5899549741880037 - }, - "008770": { - "activation_energy_pred": 65.19559228021535, - "activation_energy_ref": 65.58054837660166, - "activation_energy_abs_error": 0.3849560963863041, - "enthalpy_of_reaction_pred": -31.73077358302544, - "enthalpy_of_reaction_ref": -32.22403946638224, - "enthalpy_of_reaction_abs_error": 0.49326588335679844 - }, - "007738": { - "activation_energy_pred": 81.02719897212228, - "activation_energy_ref": 88.4168364899815, - "activation_energy_abs_error": 7.389637517859228, - "enthalpy_of_reaction_pred": 10.742071681423113, - "enthalpy_of_reaction_ref": 9.4452469064272, - "enthalpy_of_reaction_abs_error": 1.2968247749959119 - }, - "004981": { - "activation_energy_pred": 63.596667564532254, - "activation_energy_ref": 65.2247221544385, - "activation_energy_abs_error": 1.6280545899062417, - "enthalpy_of_reaction_pred": 6.01285773361451, - "enthalpy_of_reaction_ref": 4.453384059888776, - "enthalpy_of_reaction_abs_error": 1.5594736737257335 - }, - "005853": { - "activation_energy_pred": 85.31727162472089, - "activation_energy_ref": 88.72416539324331, - "activation_energy_abs_error": 3.4068937685224228, - "enthalpy_of_reaction_pred": 13.3881794855115, - "enthalpy_of_reaction_ref": 15.124021821509814, - "enthalpy_of_reaction_abs_error": 1.7358423359983135 - }, - "002078": { - "activation_energy_pred": 118.93973078686395, - "activation_energy_ref": 121.08969581616111, - "activation_energy_abs_error": 2.1499650292971637, - "enthalpy_of_reaction_pred": 22.891647513926728, - "enthalpy_of_reaction_ref": 23.568046274303924, - "enthalpy_of_reaction_abs_error": 0.6763987603771966 - }, - "009490": { - "activation_energy_pred": 91.40894959081197, - "activation_energy_ref": 92.56043275081902, - "activation_energy_abs_error": 1.1514831600070465, - "enthalpy_of_reaction_pred": 42.180084400984924, - "enthalpy_of_reaction_ref": 38.31597777368734, - "enthalpy_of_reaction_abs_error": 3.8641066272975877 - }, - "008542": { - "activation_energy_pred": 108.83948099837289, - "activation_energy_ref": 114.17252516347799, - "activation_energy_abs_error": 5.333044165105093, - "enthalpy_of_reaction_pred": 62.988625771249644, - "enthalpy_of_reaction_ref": 64.64860491160653, - "enthalpy_of_reaction_abs_error": 1.6599791403568815 - }, - "002844": { - "activation_energy_pred": 46.267476455832366, - "activation_energy_ref": 48.562982775387354, - "activation_energy_abs_error": 2.2955063195549883, - "enthalpy_of_reaction_pred": 16.034287289628992, - "enthalpy_of_reaction_ref": 17.755278701341012, - "enthalpy_of_reaction_abs_error": 1.7209914117120206 - }, - "003996": { - "activation_energy_pred": 74.1360586481751, - "activation_energy_ref": 79.03221835443401, - "activation_energy_abs_error": 4.8961597062589135, - "enthalpy_of_reaction_pred": 51.37953153275885, - "enthalpy_of_reaction_ref": 47.572515331732575, - "enthalpy_of_reaction_abs_error": 3.807016201026272 - }, - "009656": { - "activation_energy_pred": 93.93119702965487, - "activation_energy_ref": 94.4062633474241, - "activation_energy_abs_error": 0.47506631776923314, - "enthalpy_of_reaction_pred": 87.28777743631508, - "enthalpy_of_reaction_ref": 89.7904715584009, - "enthalpy_of_reaction_abs_error": 2.5026941220858134 - }, - "008784": { - "activation_energy_pred": 94.26899802588741, - "activation_energy_ref": 94.5647259245452, - "activation_energy_abs_error": 0.2957278986577876, - "enthalpy_of_reaction_pred": 72.33445333474083, - "enthalpy_of_reaction_ref": 74.31532399973366, - "enthalpy_of_reaction_abs_error": 1.9808706649928354 - }, - "004149": { - "activation_energy_pred": 168.01095551173785, - "activation_energy_ref": 169.24841729935724, - "activation_energy_abs_error": 1.2374617876193952, - "enthalpy_of_reaction_pred": 143.89196437803912, - "enthalpy_of_reaction_ref": 154.16768428005162, - "enthalpy_of_reaction_abs_error": 10.275719902012497 - }, - "004975": { - "activation_energy_pred": 76.23042482507299, - "activation_energy_ref": 77.98106993103283, - "activation_energy_abs_error": 1.7506451059598476, - "enthalpy_of_reaction_pred": 63.97950869365013, - "enthalpy_of_reaction_ref": 63.8814648812986, - "enthalpy_of_reaction_abs_error": 0.09804381235153414 - }, - "001609": { - "activation_energy_pred": 106.9928355520824, - "activation_energy_ref": 109.63050187955378, - "activation_energy_abs_error": 2.637666327471379, - "enthalpy_of_reaction_pred": 136.6517630246235, - "enthalpy_of_reaction_ref": 98.99489847259247, - "enthalpy_of_reaction_abs_error": 37.65686455203104 - }, - "009464": { - "activation_energy_pred": 61.975222782435594, - "activation_energy_ref": 68.84801851460361, - "activation_energy_abs_error": 6.872795732168015, - "enthalpy_of_reaction_pred": 51.25567116745515, - "enthalpy_of_reaction_ref": 50.62354886313551, - "enthalpy_of_reaction_abs_error": 0.6321223043196369 - }, - "010549": { - "activation_energy_pred": 87.31029750272864, - "activation_energy_ref": 80.82683564565377, - "activation_energy_abs_error": 6.483461857074872, - "enthalpy_of_reaction_pred": 35.04122334645945, - "enthalpy_of_reaction_ref": 36.42742212937446, - "enthalpy_of_reaction_abs_error": 1.3861987829150166 - }, - "003962": { - "activation_energy_pred": 104.51562824609573, - "activation_energy_ref": 108.47194159668288, - "activation_energy_abs_error": 3.956313350587152, - "enthalpy_of_reaction_pred": 34.5795619848941, - "enthalpy_of_reaction_ref": 36.23460673561203, - "enthalpy_of_reaction_abs_error": 1.6550447507179342 - }, - "010911": { - "activation_energy_pred": 68.7312427078432, - "activation_energy_ref": 69.58693059711368, - "activation_energy_abs_error": 0.8556878892704844, - "enthalpy_of_reaction_pred": 11.395153607503744, - "enthalpy_of_reaction_ref": 12.10104599467013, - "enthalpy_of_reaction_abs_error": 0.7058923871663865 - }, - "009000": { - "activation_energy_pred": 131.78742867833353, - "activation_energy_ref": 126.98409314427408, - "activation_energy_abs_error": 4.803335534059443, - "enthalpy_of_reaction_pred": 110.32580538195907, - "enthalpy_of_reaction_ref": 102.37080111421528, - "enthalpy_of_reaction_abs_error": 7.955004267743789 - }, - "006874": { - "activation_energy_pred": 92.62503317737719, - "activation_energy_ref": 93.07482515199808, - "activation_energy_abs_error": 0.4497919746208936, - "enthalpy_of_reaction_pred": -13.084158588870196, - "enthalpy_of_reaction_ref": -11.141294197266689, - "enthalpy_of_reaction_abs_error": 1.942864391603507 - }, - "006048": { - "activation_energy_pred": 75.81380359633476, - "activation_energy_ref": 77.34668492162018, - "activation_energy_abs_error": 1.532881325285416, - "enthalpy_of_reaction_pred": -1.002142955607269, - "enthalpy_of_reaction_ref": -2.2939118149806745, - "enthalpy_of_reaction_abs_error": 1.2917688593734056 - }, - "003708": { - "activation_energy_pred": 81.61272069896222, - "activation_energy_ref": 81.43248875430436, - "activation_energy_abs_error": 0.1802319446578622, - "enthalpy_of_reaction_pred": 17.385491274733795, - "enthalpy_of_reaction_ref": 16.600851760507794, - "enthalpy_of_reaction_abs_error": 0.7846395142260008 - }, - "009232": { - "activation_energy_pred": 84.33764873552718, - "activation_energy_ref": 91.86636117598391, - "activation_energy_abs_error": 7.528712440456729, - "enthalpy_of_reaction_pred": 12.408556596317794, - "enthalpy_of_reaction_ref": 13.988465093832929, - "enthalpy_of_reaction_abs_error": 1.5799084975151345 - }, - "001863": { - "activation_energy_pred": 79.34945402396261, - "activation_energy_ref": 80.51192931475816, - "activation_energy_abs_error": 1.1624752907955553, - "enthalpy_of_reaction_pred": 21.34902296430664, - "enthalpy_of_reaction_ref": 21.858564194350038, - "enthalpy_of_reaction_abs_error": 0.5095412300433964 - }, - "002047": { - "activation_energy_pred": 92.19715191543219, - "activation_energy_ref": 93.89053491587401, - "activation_energy_abs_error": 1.6933830004418269, - "enthalpy_of_reaction_pred": 76.81594655191293, - "enthalpy_of_reaction_ref": 82.12068251086748, - "enthalpy_of_reaction_abs_error": 5.304735958954552 - }, - "003195": { - "activation_energy_pred": 59.38541514435201, - "activation_energy_ref": 58.31491689395625, - "activation_energy_abs_error": 1.070498250395758, - "enthalpy_of_reaction_pred": 3.445570161944488, - "enthalpy_of_reaction_ref": 4.37977205569041, - "enthalpy_of_reaction_abs_error": 0.9342018937459216 - }, - "011450": { - "activation_energy_pred": 49.904467182350345, - "activation_energy_ref": 49.98103616310982, - "activation_energy_abs_error": 0.07656898075947538, - "enthalpy_of_reaction_pred": 1.8016053134342656, - "enthalpy_of_reaction_ref": 1.8608205423224717, - "enthalpy_of_reaction_abs_error": 0.059215228888206184 - }, - "007535": { - "activation_energy_pred": 91.72423052066006, - "activation_energy_ref": 92.03059822059004, - "activation_energy_abs_error": 0.3063676999299787, - "enthalpy_of_reaction_pred": 89.94514527363935, - "enthalpy_of_reaction_ref": 91.4303957845259, - "enthalpy_of_reaction_abs_error": 1.4852505108865444 - }, - "010582": { - "activation_energy_pred": 71.59129114294774, - "activation_energy_ref": 74.15079221394262, - "activation_energy_abs_error": 2.5595010709948838, - "enthalpy_of_reaction_pred": 65.80363407349796, - "enthalpy_of_reaction_ref": 70.22270108462544, - "enthalpy_of_reaction_abs_error": 4.419067011127481 - }, - "005262": { - "activation_energy_pred": 54.36344033316709, - "activation_energy_ref": 55.29186143615516, - "activation_energy_abs_error": 0.928421102988068, - "enthalpy_of_reaction_pred": 29.03962564608082, - "enthalpy_of_reaction_ref": 29.43266219215002, - "enthalpy_of_reaction_abs_error": 0.39303654606919736 - }, - "000710": { - "activation_energy_pred": 82.22076249227393, - "activation_energy_ref": 84.3890799798246, - "activation_energy_abs_error": 2.1683174875506666, - "enthalpy_of_reaction_pred": -25.312554653850384, - "enthalpy_of_reaction_ref": -23.592025104735512, - "enthalpy_of_reaction_abs_error": 1.7205295491148718 - }, - "004182": { - "activation_energy_pred": 93.81859669752885, - "activation_energy_ref": 95.22377651065472, - "activation_energy_abs_error": 1.4051798131258693, - "enthalpy_of_reaction_pred": 27.451960963575402, - "enthalpy_of_reaction_ref": 28.37799977857503, - "enthalpy_of_reaction_abs_error": 0.9260388149996288 - }, - "005050": { - "activation_energy_pred": 73.22399595825118, - "activation_energy_ref": 74.09988732948841, - "activation_energy_abs_error": 0.8758913712372305, - "enthalpy_of_reaction_pred": 56.67174714099383, - "enthalpy_of_reaction_ref": 48.01055062581145, - "enthalpy_of_reaction_abs_error": 8.661196515182382 - }, - "000522": { - "activation_energy_pred": 33.487338763603475, - "activation_energy_ref": 34.07990400175913, - "activation_energy_abs_error": 0.5925652381556574, - "enthalpy_of_reaction_pred": -8.411244807153707, - "enthalpy_of_reaction_ref": -7.738096400600625, - "enthalpy_of_reaction_abs_error": 0.6731484065530822 - }, - "002275": { - "activation_energy_pred": 72.55965399890556, - "activation_energy_ref": 75.40955282945652, - "activation_energy_abs_error": 2.8498988305509556, - "enthalpy_of_reaction_pred": 46.84173814949463, - "enthalpy_of_reaction_ref": 61.91183062331402, - "enthalpy_of_reaction_abs_error": 15.070092473819386 - }, - "011662": { - "activation_energy_pred": 89.24702321467339, - "activation_energy_ref": 91.18683564668754, - "activation_energy_abs_error": 1.9398124320141505, - "enthalpy_of_reaction_pred": 61.07442012571846, - "enthalpy_of_reaction_ref": 62.72236657177564, - "enthalpy_of_reaction_abs_error": 1.6479464460571762 - }, - "007707": { - "activation_energy_pred": 93.9086769632122, - "activation_energy_ref": 96.43977254536003, - "activation_energy_abs_error": 2.5310955821478274, - "enthalpy_of_reaction_pred": 87.01753663929412, - "enthalpy_of_reaction_ref": 87.46987753958092, - "enthalpy_of_reaction_abs_error": 0.4523409002867993 - }, - "005434": { - "activation_energy_pred": 79.11299332656199, - "activation_energy_ref": 80.3184704100131, - "activation_energy_abs_error": 1.2054770834511146, - "enthalpy_of_reaction_pred": 17.903452802362153, - "enthalpy_of_reaction_ref": 19.675497092073783, - "enthalpy_of_reaction_abs_error": 1.77204428971163 - }, - "001094": { - "activation_energy_pred": 101.37407898079255, - "activation_energy_ref": 102.418003630155, - "activation_energy_abs_error": 1.0439246493624523, - "enthalpy_of_reaction_pred": 82.14194225976826, - "enthalpy_of_reaction_ref": 81.30645341827767, - "enthalpy_of_reaction_abs_error": 0.8354888414905872 - }, - "000146": { - "activation_energy_pred": 56.68300717420061, - "activation_energy_ref": 57.82156312765437, - "activation_energy_abs_error": 1.1385559534537606, - "enthalpy_of_reaction_pred": -6.89114032391808, - "enthalpy_of_reaction_ref": -6.728193796938285, - "enthalpy_of_reaction_abs_error": 0.16294652697979473 - }, - "002611": { - "activation_energy_pred": 82.2432825586584, - "activation_energy_ref": 85.89034450930194, - "activation_energy_abs_error": 3.647061950643547, - "enthalpy_of_reaction_pred": -3.265409630635986, - "enthalpy_of_reaction_ref": -3.5797871138784103, - "enthalpy_of_reaction_abs_error": 0.3143774832424242 - }, - "007363": { - "activation_energy_pred": 51.48087183164898, - "activation_energy_ref": 54.10688896666397, - "activation_energy_abs_error": 2.6260171350149903, - "enthalpy_of_reaction_pred": 30.98761139123235, - "enthalpy_of_reaction_ref": 28.107057512854226, - "enthalpy_of_reaction_abs_error": 2.880553878378123 - }, - "011206": { - "activation_energy_pred": 122.39656098204432, - "activation_energy_ref": 127.99970570742153, - "activation_energy_abs_error": 5.603144725377206, - "enthalpy_of_reaction_pred": 96.58856486697914, - "enthalpy_of_reaction_ref": 94.10879305683193, - "enthalpy_of_reaction_abs_error": 2.479771810147213 - }, - "008119": { - "activation_energy_pred": 85.75641291987267, - "activation_energy_ref": 86.38835408195155, - "activation_energy_abs_error": 0.6319411620788742, - "enthalpy_of_reaction_pred": 18.151173532940447, - "enthalpy_of_reaction_ref": 16.00262503794511, - "enthalpy_of_reaction_abs_error": 2.148548494995339 - }, - "011808": { - "activation_energy_pred": 72.76233459668583, - "activation_energy_ref": 73.5625770909246, - "activation_energy_abs_error": 0.8002424942387734, - "enthalpy_of_reaction_pred": 12.678797393338755, - "enthalpy_of_reaction_ref": 12.310968425619649, - "enthalpy_of_reaction_abs_error": 0.367828967719106 - }, - "002423": { - "activation_energy_pred": 51.41331163237919, - "activation_energy_ref": 55.648629424511455, - "activation_energy_abs_error": 4.235317792132264, - "enthalpy_of_reaction_pred": 30.807450859894743, - "enthalpy_of_reaction_ref": 31.77789995042258, - "enthalpy_of_reaction_abs_error": 0.9704490905278362 - }, - "007151": { - "activation_energy_pred": 70.35268748993985, - "activation_energy_ref": 72.72882153571118, - "activation_energy_abs_error": 2.376134045771323, - "enthalpy_of_reaction_pred": 15.043404367257608, - "enthalpy_of_reaction_ref": 14.327042963763233, - "enthalpy_of_reaction_abs_error": 0.7163614034943748 - }, - "008925": { - "activation_energy_pred": 80.30655684671365, - "activation_energy_ref": 82.16875105260988, - "activation_energy_abs_error": 1.8621942058962304, - "enthalpy_of_reaction_pred": 21.371543030720204, - "enthalpy_of_reaction_ref": 20.95010407830705, - "enthalpy_of_reaction_abs_error": 0.42143895241315477 - }, - "011034": { - "activation_energy_pred": 78.66259199820342, - "activation_energy_ref": 76.45248357733362, - "activation_energy_abs_error": 2.210108420869801, - "enthalpy_of_reaction_pred": 6.1254580657114275, - "enthalpy_of_reaction_ref": 5.710967404971598, - "enthalpy_of_reaction_abs_error": 0.41449066073982976 - }, - "006083": { - "activation_energy_pred": 76.2867249911069, - "activation_energy_ref": 80.0910843910242, - "activation_energy_abs_error": 3.8043593999173027, - "enthalpy_of_reaction_pred": 54.611161063745385, - "enthalpy_of_reaction_ref": 56.94023419849691, - "enthalpy_of_reaction_abs_error": 2.3290731347515248 - }, - "005606": { - "activation_energy_pred": 60.60149873091723, - "activation_energy_ref": 62.740440475492505, - "activation_energy_abs_error": 2.138941744575277, - "enthalpy_of_reaction_pred": 50.39990864356514, - "enthalpy_of_reaction_ref": 46.7992636730487, - "enthalpy_of_reaction_abs_error": 3.6006449705164414 - }, - "000374": { - "activation_energy_pred": 60.500158432056196, - "activation_energy_ref": 60.16361263595172, - "activation_energy_abs_error": 0.336545796104474, - "enthalpy_of_reaction_pred": 12.791397725464776, - "enthalpy_of_reaction_ref": 12.627140756841982, - "enthalpy_of_reaction_abs_error": 0.16425696862279437 - }, - "004512": { - "activation_energy_pred": 59.18273454660084, - "activation_energy_ref": 57.94141234998824, - "activation_energy_abs_error": 1.2413221966126002, - "enthalpy_of_reaction_pred": 24.92971352476161, - "enthalpy_of_reaction_ref": 24.17950892818044, - "enthalpy_of_reaction_abs_error": 0.7502045965811703 - }, - "001060": { - "activation_energy_pred": 45.0176127696468, - "activation_energy_ref": 45.49942697910592, - "activation_energy_abs_error": 0.4818142094591167, - "enthalpy_of_reaction_pred": 5.438596039952245, - "enthalpy_of_reaction_ref": 5.179626600991469, - "enthalpy_of_reaction_abs_error": 0.25896943896077573 - }, - "003737": { - "activation_energy_pred": 64.23848945743521, - "activation_energy_ref": 68.03500120557146, - "activation_energy_abs_error": 3.796511748136254, - "enthalpy_of_reaction_pred": 50.61384927452309, - "enthalpy_of_reaction_ref": 51.322249763441505, - "enthalpy_of_reaction_abs_error": 0.7084004889184143 - }, - "010320": { - "activation_energy_pred": 106.09203289536526, - "activation_energy_ref": 109.65523510184721, - "activation_energy_abs_error": 3.5632022064819466, - "enthalpy_of_reaction_pred": 39.162395500956336, - "enthalpy_of_reaction_ref": 41.70856419741176, - "enthalpy_of_reaction_abs_error": 2.5461686964554247 - }, - "007397": { - "activation_energy_pred": 76.36554522358347, - "activation_energy_ref": 77.23933757012128, - "activation_energy_abs_error": 0.8737923465378117, - "enthalpy_of_reaction_pred": 18.03857320084353, - "enthalpy_of_reaction_ref": 17.310547944158316, - "enthalpy_of_reaction_abs_error": 0.7280252566852141 - }, - "006245": { - "activation_energy_pred": 93.03039437290863, - "activation_energy_ref": 96.74638037756085, - "activation_energy_abs_error": 3.7159860046522226, - "enthalpy_of_reaction_pred": 87.01753663929412, - "enthalpy_of_reaction_ref": 92.43444623507094, - "enthalpy_of_reaction_abs_error": 5.416909595776815 - }, - "007999": { - "activation_energy_pred": 107.55583721253788, - "activation_energy_ref": 110.7816235399223, - "activation_energy_abs_error": 3.2257863273844123, - "enthalpy_of_reaction_pred": 45.99723565884051, - "enthalpy_of_reaction_ref": 46.93933106167242, - "enthalpy_of_reaction_abs_error": 0.9420954028319102 - }, - "003505": { - "activation_energy_pred": 78.09959033774794, - "activation_energy_ref": 78.70755255731638, - "activation_energy_abs_error": 0.6079622195684351, - "enthalpy_of_reaction_pred": 37.75489134984673, - "enthalpy_of_reaction_ref": 33.45368540039635, - "enthalpy_of_reaction_abs_error": 4.301205949450377 - }, - "010112": { - "activation_energy_pred": 69.45188483322272, - "activation_energy_ref": 85.10648028529249, - "activation_energy_abs_error": 15.65459545206977, - "enthalpy_of_reaction_pred": -7.611782449297607, - "enthalpy_of_reaction_ref": -6.017595693934709, - "enthalpy_of_reaction_abs_error": 1.5941867553628981 - }, - "009803": { - "activation_energy_pred": 67.42507885559462, - "activation_energy_ref": 68.20155915664509, - "activation_energy_abs_error": 0.7764803010504693, - "enthalpy_of_reaction_pred": 54.66746122977929, - "enthalpy_of_reaction_ref": 50.98923689837102, - "enthalpy_of_reaction_abs_error": 3.6782243314082734 - }, - "006077": { - "activation_energy_pred": 60.65779889698024, - "activation_energy_ref": 56.591298218321754, - "activation_energy_abs_error": 4.066500678658485, - "enthalpy_of_reaction_pred": 21.16886243293993, - "enthalpy_of_reaction_ref": 20.95802707533585, - "enthalpy_of_reaction_abs_error": 0.21083535760408267 - }, - "004720": { - "activation_energy_pred": 107.08291581776575, - "activation_energy_ref": 107.79078730384936, - "activation_energy_abs_error": 0.7078714860836044, - "enthalpy_of_reaction_pred": 68.88888317276724, - "enthalpy_of_reaction_ref": 73.05149586888729, - "enthalpy_of_reaction_abs_error": 4.16261269612005 - }, - "001252": { - "activation_energy_pred": 80.63309780976851, - "activation_energy_ref": 81.55545331008034, - "activation_energy_abs_error": 0.9223555003118236, - "enthalpy_of_reaction_pred": 38.91467477034894, - "enthalpy_of_reaction_ref": 39.238401481095934, - "enthalpy_of_reaction_abs_error": 0.3237267107469961 - }, - "000380": { - "activation_energy_pred": 80.53175751090748, - "activation_energy_ref": 83.12428460590309, - "activation_energy_abs_error": 2.592527094995603, - "enthalpy_of_reaction_pred": 33.667499294970185, - "enthalpy_of_reaction_ref": 34.1982096763968, - "enthalpy_of_reaction_abs_error": 0.5307103814266156 - }, - "003161": { - "activation_energy_pred": 80.79073827472166, - "activation_energy_ref": 80.1607717628649, - "activation_energy_abs_error": 0.6299665118567646, - "enthalpy_of_reaction_pred": 68.4835219772649, - "enthalpy_of_reaction_ref": 63.43572603008943, - "enthalpy_of_reaction_abs_error": 5.047795947175473 - }, - "008589": { - "activation_energy_pred": 84.12370810456923, - "activation_energy_ref": 84.26156892988365, - "activation_energy_abs_error": 0.13786082531441934, - "enthalpy_of_reaction_pred": 78.54999166610651, - "enthalpy_of_reaction_ref": 80.05741493220557, - "enthalpy_of_reaction_abs_error": 1.5074232660990674 - }, - "006413": { - "activation_energy_pred": 129.33274143878953, - "activation_energy_ref": 132.89559907832881, - "activation_energy_abs_error": 3.5628576395392884, - "enthalpy_of_reaction_pred": 101.88078047518502, - "enthalpy_of_reaction_ref": 100.58083046771935, - "enthalpy_of_reaction_abs_error": 1.299950007465668 - }, - "010576": { - "activation_energy_pred": 74.98056113885832, - "activation_energy_ref": 80.69224534780369, - "activation_energy_abs_error": 5.711684208945371, - "enthalpy_of_reaction_pred": -5.292215608234983, - "enthalpy_of_reaction_ref": -4.618653169280151, - "enthalpy_of_reaction_abs_error": 0.673562438954832 - }, - "004344": { - "activation_energy_pred": 87.92959932923259, - "activation_energy_ref": 89.53878285140672, - "activation_energy_abs_error": 1.6091835221741349, - "enthalpy_of_reaction_pred": 86.89367627400497, - "enthalpy_of_reaction_ref": 89.0705143402156, - "enthalpy_of_reaction_abs_error": 2.176838066210621 - }, - "005296": { - "activation_energy_pred": 55.10660252493108, - "activation_energy_ref": 57.25764874738525, - "activation_energy_abs_error": 2.1510462224541698, - "enthalpy_of_reaction_pred": 6.575859394069994, - "enthalpy_of_reaction_ref": 6.884354920417536, - "enthalpy_of_reaction_abs_error": 0.3084955263475422 - }, - "001636": { - "activation_energy_pred": 103.16442426102003, - "activation_energy_ref": 104.67686860304093, - "activation_energy_abs_error": 1.512444342020899, - "enthalpy_of_reaction_pred": 84.33764873555629, - "enthalpy_of_reaction_ref": 79.7090033616696, - "enthalpy_of_reaction_abs_error": 4.628645373886684 - }, - "004176": { - "activation_energy_pred": 75.78002349671442, - "activation_energy_ref": 77.01169019346708, - "activation_energy_abs_error": 1.2316666967526544, - "enthalpy_of_reaction_pred": -3.535650427627843, - "enthalpy_of_reaction_ref": -4.063510429899907, - "enthalpy_of_reaction_abs_error": 0.5278600022720639 - }, - "001404": { - "activation_energy_pred": 100.37193602518528, - "activation_energy_ref": 104.94160178824677, - "activation_energy_abs_error": 4.569665763061494, - "enthalpy_of_reaction_pred": 21.236422632209724, - "enthalpy_of_reaction_ref": 25.901347171282396, - "enthalpy_of_reaction_abs_error": 4.664924539072672 - }, - "005898": { - "activation_energy_pred": 111.51936890213983, - "activation_energy_ref": 116.26684423157712, - "activation_energy_abs_error": 4.747475329437293, - "enthalpy_of_reaction_pred": 75.02560127168545, - "enthalpy_of_reaction_ref": 78.75496823817957, - "enthalpy_of_reaction_abs_error": 3.7293669664941262 - }, - "002281": { - "activation_energy_pred": 79.60843478777679, - "activation_energy_ref": 80.14010957090068, - "activation_energy_abs_error": 0.5316747831238899, - "enthalpy_of_reaction_pred": 26.438557974790456, - "enthalpy_of_reaction_ref": 28.238164756738115, - "enthalpy_of_reaction_abs_error": 1.7996067819476593 - }, - "009669": { - "activation_energy_pred": 50.26478824505466, - "activation_energy_ref": 50.431596106587676, - "activation_energy_abs_error": 0.16680786153301597, - "enthalpy_of_reaction_pred": 9.368347629904747, - "enthalpy_of_reaction_ref": 10.368830627790885, - "enthalpy_of_reaction_abs_error": 1.000482997886138 - }, - "003353": { - "activation_energy_pred": 64.11462909216061, - "activation_energy_ref": 66.00888124507037, - "activation_energy_abs_error": 1.8942521529097576, - "enthalpy_of_reaction_pred": 38.03639218007447, - "enthalpy_of_reaction_ref": 42.42878678929992, - "enthalpy_of_reaction_abs_error": 4.392394609225448 - }, - "006621": { - "activation_energy_pred": 86.81485604154295, - "activation_energy_ref": 88.58808256417979, - "activation_energy_abs_error": 1.7732265226368327, - "enthalpy_of_reaction_pred": 10.201590087381192, - "enthalpy_of_reaction_ref": 10.206267150875647, - "enthalpy_of_reaction_abs_error": 0.004677063494455069 - }, - "011696": { - "activation_energy_pred": 92.03951145053725, - "activation_energy_ref": 99.12291347541031, - "activation_energy_abs_error": 7.083402024873067, - "enthalpy_of_reaction_pred": 34.23050095542567, - "enthalpy_of_reaction_ref": 35.770826109248446, - "enthalpy_of_reaction_abs_error": 1.5403251538227778 - }, - "010744": { - "activation_energy_pred": 68.07816078173346, - "activation_energy_ref": 68.48447932279669, - "activation_energy_abs_error": 0.4063185410632286, - "enthalpy_of_reaction_pred": 59.94841680480749, - "enthalpy_of_reaction_ref": 56.703675183613086, - "enthalpy_of_reaction_abs_error": 3.2447416211944073 - }, - "009235": { - "activation_energy_pred": 90.44058673482505, - "activation_energy_ref": 92.09449173486792, - "activation_energy_abs_error": 1.6539050000428688, - "enthalpy_of_reaction_pred": 89.26954328108695, - "enthalpy_of_reaction_ref": 91.61749086488271, - "enthalpy_of_reaction_abs_error": 2.347947583795758 - }, - "010318": { - "activation_energy_pred": 77.37894821236841, - "activation_energy_ref": 82.72295484965434, - "activation_energy_abs_error": 5.344006637285929, - "enthalpy_of_reaction_pred": -3.7383310254081152, - "enthalpy_of_reaction_ref": -3.10903749303543, - "enthalpy_of_reaction_abs_error": 0.6292935323726851 - }, - "001864": { - "activation_energy_pred": 81.57894059934188, - "activation_energy_ref": 83.3526147128432, - "activation_energy_abs_error": 1.773674113501329, - "enthalpy_of_reaction_pred": 39.90555769277853, - "enthalpy_of_reaction_ref": 36.575868965446716, - "enthalpy_of_reaction_abs_error": 3.3296887273318134 - }, - "001058": { - "activation_energy_pred": 82.51352335567935, - "activation_energy_ref": 85.06211254332447, - "activation_energy_abs_error": 2.5485891876451205, - "enthalpy_of_reaction_pred": 48.463182931620395, - "enthalpy_of_reaction_ref": 48.302517909469316, - "enthalpy_of_reaction_abs_error": 0.16066502215107903 - }, - "004718": { - "activation_energy_pred": 65.51087321009254, - "activation_energy_ref": 67.23483133674017, - "activation_energy_abs_error": 1.7239581266476307, - "enthalpy_of_reaction_pred": 44.206890378613025, - "enthalpy_of_reaction_ref": 45.73543811548734, - "enthalpy_of_reaction_abs_error": 1.5285477368743159 - }, - "010916": { - "activation_energy_pred": 84.8781303295982, - "activation_energy_ref": 87.36346523990505, - "activation_energy_abs_error": 2.4853349103068467, - "enthalpy_of_reaction_pred": 10.516871017229278, - "enthalpy_of_reaction_ref": 11.961493289360078, - "enthalpy_of_reaction_abs_error": 1.4446222721308004 - }, - "006873": { - "activation_energy_pred": 69.04652363769128, - "activation_energy_ref": 70.33129109314177, - "activation_energy_abs_error": 1.284767455450492, - "enthalpy_of_reaction_pred": 21.258942698623287, - "enthalpy_of_reaction_ref": 23.241869622754166, - "enthalpy_of_reaction_abs_error": 1.9829269241308793 - }, - "009007": { - "activation_energy_pred": 54.90392192717991, - "activation_energy_ref": 57.523771803302225, - "activation_energy_abs_error": 2.6198498761223163, - "enthalpy_of_reaction_pred": -11.28255327543593, - "enthalpy_of_reaction_ref": -11.16229411488166, - "enthalpy_of_reaction_abs_error": 0.12025916055426933 - }, - "009463": { - "activation_energy_pred": 82.98644475048059, - "activation_energy_ref": 83.3046949536074, - "activation_energy_abs_error": 0.31825020312680863, - "enthalpy_of_reaction_pred": 40.220838622626616, - "enthalpy_of_reaction_ref": 37.55144805717282, - "enthalpy_of_reaction_abs_error": 2.6693905654537957 - }, - "003159": { - "activation_energy_pred": 83.45936614525272, - "activation_energy_ref": 85.015286344802, - "activation_energy_abs_error": 1.5559201995492913, - "enthalpy_of_reaction_pred": 31.21281205539708, - "enthalpy_of_reaction_ref": 30.760187615116592, - "enthalpy_of_reaction_abs_error": 0.45262444028048776 - }, - "003965": { - "activation_energy_pred": 100.68721695506247, - "activation_energy_ref": 98.72448889963562, - "activation_energy_abs_error": 1.962728055426851, - "enthalpy_of_reaction_pred": 67.9317803500162, - "enthalpy_of_reaction_ref": 69.27795981537201, - "enthalpy_of_reaction_abs_error": 1.3461794653558172 - }, - "009651": { - "activation_energy_pred": 51.03047050329042, - "activation_energy_ref": 53.231852514029015, - "activation_energy_abs_error": 2.201382010738598, - "enthalpy_of_reaction_pred": -7.183901187352603, - "enthalpy_of_reaction_ref": -5.851529961248161, - "enthalpy_of_reaction_abs_error": 1.332371226104442 - }, - "008783": { - "activation_energy_pred": 112.80301268794574, - "activation_energy_ref": 114.3678575604572, - "activation_energy_abs_error": 1.5648448725114577, - "enthalpy_of_reaction_pred": 31.34793245390756, - "enthalpy_of_reaction_ref": 30.97455927633564, - "enthalpy_of_reaction_abs_error": 0.3733731775719207 - }, - "006619": { - "activation_energy_pred": 47.42725987639278, - "activation_energy_ref": 47.98788184692967, - "activation_energy_abs_error": 0.5606219705368858, - "enthalpy_of_reaction_pred": 10.944752279174281, - "enthalpy_of_reaction_ref": 11.83593649204704, - "enthalpy_of_reaction_abs_error": 0.8911842128727585 - }, - "004972": { - "activation_energy_pred": 124.17564622906502, - "activation_energy_ref": 126.06284752313513, - "activation_energy_abs_error": 1.8872012940701097, - "enthalpy_of_reaction_pred": 55.12912259137374, - "enthalpy_of_reaction_ref": 53.401818029698916, - "enthalpy_of_reaction_abs_error": 1.7273045616748277 - }, - "004388": { - "activation_energy_pred": 97.08400632816483, - "activation_energy_ref": 92.64024417186738, - "activation_energy_abs_error": 4.443762156297453, - "enthalpy_of_reaction_pred": 16.788709514657967, - "enthalpy_of_reaction_ref": 16.23725923031452, - "enthalpy_of_reaction_abs_error": 0.5514502843434457 - }, - "000728": { - "activation_energy_pred": 79.43953428964596, - "activation_energy_ref": 81.92507419799222, - "activation_energy_abs_error": 2.4855399083462544, - "enthalpy_of_reaction_pred": 20.33561997549259, - "enthalpy_of_reaction_ref": 21.829667133104522, - "enthalpy_of_reaction_abs_error": 1.4940471576119307 - }, - "009497": { - "activation_energy_pred": 51.68355242940015, - "activation_energy_ref": 51.110374585870886, - "activation_energy_abs_error": 0.5731778435292654, - "enthalpy_of_reaction_pred": 24.614432594913524, - "enthalpy_of_reaction_ref": 24.830856271117227, - "enthalpy_of_reaction_abs_error": 0.2164236762037035 - }, - "008545": { - "activation_energy_pred": 45.31037363311043, - "activation_energy_ref": 59.19325191283133, - "activation_energy_abs_error": 13.882878279720899, - "enthalpy_of_reaction_pred": 0.2252006641938351, - "enthalpy_of_reaction_ref": -0.8254316422971897, - "enthalpy_of_reaction_abs_error": 1.0506323064910248 - }, - "011468": { - "activation_energy_pred": 78.3698311347689, - "activation_energy_ref": 81.19161517269094, - "activation_energy_abs_error": 2.8217840379220434, - "enthalpy_of_reaction_pred": 57.04332823690493, - "enthalpy_of_reaction_ref": 57.49637543092831, - "enthalpy_of_reaction_abs_error": 0.4530471940233838 - }, - "002843": { - "activation_energy_pred": 71.2422301134502, - "activation_energy_ref": 72.21726466150722, - "activation_energy_abs_error": 0.9750345480570104, - "enthalpy_of_reaction_pred": 57.09962840290973, - "enthalpy_of_reaction_ref": 56.41017476885463, - "enthalpy_of_reaction_abs_error": 0.6894536340550985 - }, - "003991": { - "activation_energy_pred": 98.28882988152327, - "activation_energy_ref": 99.43639661482302, - "activation_energy_abs_error": 1.1475667332997546, - "enthalpy_of_reaction_pred": 69.54196509890608, - "enthalpy_of_reaction_ref": 63.75647792531527, - "enthalpy_of_reaction_abs_error": 5.785487173590809 - }, - "008777": { - "activation_energy_pred": 127.62121639100951, - "activation_energy_ref": 129.14831940075965, - "activation_energy_abs_error": 1.5271030097501352, - "enthalpy_of_reaction_pred": 71.02828948249226, - "enthalpy_of_reaction_ref": 69.57090526074171, - "enthalpy_of_reaction_abs_error": 1.4573842217505444 - }, - "010788": { - "activation_energy_pred": 103.45718512445455, - "activation_energy_ref": 106.57159141023294, - "activation_energy_abs_error": 3.1144062857783865, - "enthalpy_of_reaction_pred": 65.82615413991152, - "enthalpy_of_reaction_ref": 65.42084125996917, - "enthalpy_of_reaction_abs_error": 0.40531287994235754 - }, - "005068": { - "activation_energy_pred": 103.862546319986, - "activation_energy_ref": 105.970251864288, - "activation_energy_abs_error": 2.107705544302007, - "enthalpy_of_reaction_pred": 32.06857457928709, - "enthalpy_of_reaction_ref": 31.821661141788354, - "enthalpy_of_reaction_abs_error": 0.2469134374987334 - }, - "004986": { - "activation_energy_pred": 88.49260098967352, - "activation_energy_ref": 88.93408343163901, - "activation_energy_abs_error": 0.4414824419654906, - "enthalpy_of_reaction_pred": 59.68943604102242, - "enthalpy_of_reaction_ref": 58.80043319272227, - "enthalpy_of_reaction_abs_error": 0.8890028483001515 - }, - "005854": { - "activation_energy_pred": 94.48293865687447, - "activation_energy_ref": 97.16970829339698, - "activation_energy_abs_error": 2.686769636522513, - "enthalpy_of_reaction_pred": 21.180122466175817, - "enthalpy_of_reaction_ref": 21.080160181067185, - "enthalpy_of_reaction_abs_error": 0.09996228510863148 - }, - "008313": { - "activation_energy_pred": 64.49747022124939, - "activation_energy_ref": 66.13043967771227, - "activation_energy_abs_error": 1.632969456462888, - "enthalpy_of_reaction_pred": 58.39453222195152, - "enthalpy_of_reaction_ref": 57.626956884691026, - "enthalpy_of_reaction_abs_error": 0.7675753372604959 - }, - "002629": { - "activation_energy_pred": 61.86262245033868, - "activation_energy_ref": 64.18267337110592, - "activation_energy_abs_error": 2.320050920767244, - "enthalpy_of_reaction_pred": 28.03748269044445, - "enthalpy_of_reaction_ref": 26.570394924259745, - "enthalpy_of_reaction_abs_error": 1.4670877661847044 - }, - "006289": { - "activation_energy_pred": 68.79880290711299, - "activation_energy_ref": 70.49157903253217, - "activation_energy_abs_error": 1.6927761254191864, - "enthalpy_of_reaction_pred": 13.669680315768346, - "enthalpy_of_reaction_ref": 14.76681564329192, - "enthalpy_of_reaction_abs_error": 1.0971353275235742 - }, - "001890": { - "activation_energy_pred": 120.27967473873287, - "activation_energy_ref": 127.36575298930984, - "activation_energy_abs_error": 7.086078250576975, - "enthalpy_of_reaction_pred": 26.573678373300936, - "enthalpy_of_reaction_ref": 25.855667997326236, - "enthalpy_of_reaction_abs_error": 0.7180103759746999 - }, - "000942": { - "activation_energy_pred": 50.89535010475083, - "activation_energy_ref": 49.74975651074783, - "activation_energy_abs_error": 1.145593594003003, - "enthalpy_of_reaction_pred": -19.029456123244017, - "enthalpy_of_reaction_ref": -20.021539124136325, - "enthalpy_of_reaction_abs_error": 0.9920830008923076 - }, - "008121": { - "activation_energy_pred": 81.00467890567961, - "activation_energy_ref": 81.91096144774929, - "activation_energy_abs_error": 0.9062825420696754, - "enthalpy_of_reaction_pred": 41.07660114648752, - "enthalpy_of_reaction_ref": 41.99456650170032, - "enthalpy_of_reaction_abs_error": 0.9179653552128002 - }, - "007955": { - "activation_energy_pred": 104.24538744907477, - "activation_energy_ref": 109.12398829881568, - "activation_energy_abs_error": 4.878600849740906, - "enthalpy_of_reaction_pred": 78.1896706034313, - "enthalpy_of_reaction_ref": 43.73026385574485, - "enthalpy_of_reaction_abs_error": 34.459406747686444 - }, - "006887": { - "activation_energy_pred": 114.94241899764165, - "activation_energy_ref": 122.4421609119745, - "activation_energy_abs_error": 7.499741914332844, - "enthalpy_of_reaction_pred": 68.2358012466284, - "enthalpy_of_reaction_ref": 68.67928235273575, - "enthalpy_of_reaction_abs_error": 0.443481106107356 - }, - "011830": { - "activation_energy_pred": 80.32907691312721, - "activation_energy_ref": 79.82262072485173, - "activation_energy_abs_error": 0.5064561882754788, - "enthalpy_of_reaction_pred": 39.83799749350874, - "enthalpy_of_reaction_ref": 39.51650908894953, - "enthalpy_of_reaction_abs_error": 0.32148840455920435 - }, - "007169": { - "activation_energy_pred": 101.8357403423579, - "activation_energy_ref": 102.56037391570862, - "activation_energy_abs_error": 0.7246335733507294, - "enthalpy_of_reaction_pred": 11.777994736621622, - "enthalpy_of_reaction_ref": 13.683294634858612, - "enthalpy_of_reaction_abs_error": 1.90529989823699 - }, - "004171": { - "activation_energy_pred": 119.26627174991881, - "activation_energy_ref": 122.23228397543426, - "activation_energy_abs_error": 2.966012225515442, - "enthalpy_of_reaction_pred": 89.53978407810791, - "enthalpy_of_reaction_ref": 94.12123851451906, - "enthalpy_of_reaction_abs_error": 4.58145443641115 - }, - "001403": { - "activation_energy_pred": 70.2626072242856, - "activation_energy_ref": 71.82720698302728, - "activation_energy_abs_error": 1.5645997587416787, - "enthalpy_of_reaction_pred": 21.912024624762125, - "enthalpy_of_reaction_ref": 21.614054760168074, - "enthalpy_of_reaction_abs_error": 0.2979698645940516 - }, - "002286": { - "activation_energy_pred": 140.2774937179638, - "activation_energy_ref": 145.59644063192536, - "activation_energy_abs_error": 5.318946913961554, - "enthalpy_of_reaction_pred": 116.04590225216816, - "enthalpy_of_reaction_ref": 116.50372848458937, - "enthalpy_of_reaction_abs_error": 0.4578262324212119 - }, - "003354": { - "activation_energy_pred": 67.17735812501633, - "activation_energy_ref": 71.15128844080027, - "activation_energy_abs_error": 3.973930315783946, - "enthalpy_of_reaction_pred": -8.445024906744948, - "enthalpy_of_reaction_ref": -7.600643906625919, - "enthalpy_of_reaction_abs_error": 0.8443810001190286 - }, - "011691": { - "activation_energy_pred": 87.96337942886748, - "activation_energy_ref": 90.71347571205115, - "activation_energy_abs_error": 2.750096283183666, - "enthalpy_of_reaction_pred": 65.39827287799562, - "enthalpy_of_reaction_ref": 57.88879587082192, - "enthalpy_of_reaction_abs_error": 7.5094770071737 - }, - "006626": { - "activation_energy_pred": 59.475495410035364, - "activation_energy_ref": 62.83585924885119, - "activation_energy_abs_error": 3.360363838815829, - "enthalpy_of_reaction_pred": 49.52162605326157, - "enthalpy_of_reaction_ref": 45.41807684212108, - "enthalpy_of_reaction_abs_error": 4.103549211140489 - }, - "010743": { - "activation_energy_pred": 88.45882089005318, - "activation_energy_ref": 88.70789256718126, - "activation_energy_abs_error": 0.24907167712808587, - "enthalpy_of_reaction_pred": 5.021974811214022, - "enthalpy_of_reaction_ref": 0.877000808250159, - "enthalpy_of_reaction_abs_error": 4.144974002963863 - }, - "003166": { - "activation_energy_pred": 100.3606759919785, - "activation_energy_ref": 102.8647504497203, - "activation_energy_abs_error": 2.504074457741808, - "enthalpy_of_reaction_pred": 31.381712553527905, - "enthalpy_of_reaction_ref": 28.854282840533415, - "enthalpy_of_reaction_abs_error": 2.52742971299449 - }, - "006414": { - "activation_energy_pred": 57.110888436145615, - "activation_energy_ref": 57.491603472590214, - "activation_energy_abs_error": 0.3807150364445988, - "enthalpy_of_reaction_pred": 23.263228609837824, - "enthalpy_of_reaction_ref": 24.737055907346075, - "enthalpy_of_reaction_abs_error": 1.473827297508251 - }, - "002888": { - "activation_energy_pred": 62.504444343270734, - "activation_energy_ref": 64.52388929075096, - "activation_energy_abs_error": 2.019444947480224, - "enthalpy_of_reaction_pred": 40.423519220377784, - "enthalpy_of_reaction_ref": 39.607958488573786, - "enthalpy_of_reaction_abs_error": 0.8155607318039984 - }, - "010571": { - "activation_energy_pred": 66.29907553471276, - "activation_energy_ref": 67.59143786691129, - "activation_energy_abs_error": 1.292362332198536, - "enthalpy_of_reaction_pred": 48.192942134599434, - "enthalpy_of_reaction_ref": 48.499492310395, - "enthalpy_of_reaction_abs_error": 0.30655017579556443 - }, - "004343": { - "activation_energy_pred": 86.39823481280473, - "activation_energy_ref": 85.20748401829042, - "activation_energy_abs_error": 1.1907507945143152, - "enthalpy_of_reaction_pred": 76.60200592095498, - "enthalpy_of_reaction_ref": 70.61195310376934, - "enthalpy_of_reaction_abs_error": 5.990052817185642 - }, - "005291": { - "activation_energy_pred": 86.00413365048007, - "activation_energy_ref": 88.09385756377014, - "activation_energy_abs_error": 2.0897239132900722, - "enthalpy_of_reaction_pred": 49.09374479131657, - "enthalpy_of_reaction_ref": 52.9227211526304, - "enthalpy_of_reaction_abs_error": 3.828976361313835 - }, - "001631": { - "activation_energy_pred": 97.12904646099196, - "activation_energy_ref": 100.57629257036024, - "activation_energy_abs_error": 3.4472461093682796, - "enthalpy_of_reaction_pred": 46.54897728608921, - "enthalpy_of_reaction_ref": 48.99657461233437, - "enthalpy_of_reaction_abs_error": 2.447597326245159 - }, - "010929": { - "activation_energy_pred": 70.42024768918054, - "activation_energy_ref": 72.0029434520693, - "activation_energy_abs_error": 1.5826957628887612, - "enthalpy_of_reaction_pred": 2.31956684103352, - "enthalpy_of_reaction_ref": 1.230122088221833, - "enthalpy_of_reaction_abs_error": 1.089444752811687 - }, - "003502": { - "activation_energy_pred": 37.56347078527324, - "activation_energy_ref": 39.68883774243295, - "activation_energy_abs_error": 2.125366957159713, - "enthalpy_of_reaction_pred": -1.3286839186912403, - "enthalpy_of_reaction_ref": -0.3407888367364649, - "enthalpy_of_reaction_abs_error": 0.9878950819547754 - }, - "009038": { - "activation_energy_pred": 131.53970794775523, - "activation_energy_ref": 134.73989378276747, - "activation_energy_abs_error": 3.2001858350122347, - "enthalpy_of_reaction_pred": 85.8690132519987, - "enthalpy_of_reaction_ref": 83.29655527757131, - "enthalpy_of_reaction_abs_error": 2.5724579744273797 - }, - "010115": { - "activation_energy_pred": 97.62448792217765, - "activation_energy_ref": 101.38777919564745, - "activation_energy_abs_error": 3.763291273469804, - "enthalpy_of_reaction_pred": 15.40372542993282, - "enthalpy_of_reaction_ref": 16.839291170152137, - "enthalpy_of_reaction_abs_error": 1.4355657402193174 - }, - "006070": { - "activation_energy_pred": 69.22668416902889, - "activation_energy_ref": 70.77190695711761, - "activation_energy_abs_error": 1.5452227880887222, - "enthalpy_of_reaction_pred": 24.513092296023387, - "enthalpy_of_reaction_ref": 26.525160654447973, - "enthalpy_of_reaction_abs_error": 2.0120683584245853 - }, - "009804": { - "activation_energy_pred": 50.163447946164524, - "activation_energy_ref": 50.78946694286424, - "activation_energy_abs_error": 0.6260189966997132, - "enthalpy_of_reaction_pred": 29.11844587852829, - "enthalpy_of_reaction_ref": 30.47515299313818, - "enthalpy_of_reaction_abs_error": 1.3567071146098897 - }, - "004727": { - "activation_energy_pred": 95.21484081546078, - "activation_energy_ref": 99.77623483751086, - "activation_energy_abs_error": 4.561394022050081, - "enthalpy_of_reaction_pred": 69.73338566345046, - "enthalpy_of_reaction_ref": 74.54323204382672, - "enthalpy_of_reaction_abs_error": 4.809846380376257 - }, - "001255": { - "activation_energy_pred": 60.73661912945681, - "activation_energy_ref": 80.70052100520115, - "activation_energy_abs_error": 19.96390187574434, - "enthalpy_of_reaction_pred": 1.6890049813664518, - "enthalpy_of_reaction_ref": -6.311259825859452, - "enthalpy_of_reaction_abs_error": 8.000264807225903 - }, - "000387": { - "activation_energy_pred": 66.95215746082249, - "activation_energy_ref": 69.2950979770103, - "activation_energy_abs_error": 2.3429405161878094, - "enthalpy_of_reaction_pred": 6.981220589601435, - "enthalpy_of_reaction_ref": 8.034812613012036, - "enthalpy_of_reaction_abs_error": 1.0535920234106015 - }, - "000989": { - "activation_energy_pred": 78.27975086908555, - "activation_energy_ref": 82.3780732707528, - "activation_energy_abs_error": 4.098322401667247, - "enthalpy_of_reaction_pred": 44.11681011292967, - "enthalpy_of_reaction_ref": 45.12187054386595, - "enthalpy_of_reaction_abs_error": 1.0050604309362825 - }, - "004515": { - "activation_energy_pred": 83.21164541464532, - "activation_energy_ref": 87.04350268881535, - "activation_energy_abs_error": 3.8318572741700336, - "enthalpy_of_reaction_pred": 47.47230000921991, - "enthalpy_of_reaction_ref": 48.39484594782698, - "enthalpy_of_reaction_abs_error": 0.9225459386070725 - }, - "001067": { - "activation_energy_pred": 76.60200592095498, - "activation_energy_ref": 79.23334347936907, - "activation_energy_abs_error": 2.6313375584140886, - "enthalpy_of_reaction_pred": 48.12538193532964, - "enthalpy_of_reaction_ref": 49.41957013643696, - "enthalpy_of_reaction_abs_error": 1.2941882011073176 - }, - "003730": { - "activation_energy_pred": 82.32210279113497, - "activation_energy_ref": 83.96645707081188, - "activation_energy_abs_error": 1.644354279676918, - "enthalpy_of_reaction_pred": 49.003664525662316, - "enthalpy_of_reaction_ref": 49.82165290406556, - "enthalpy_of_reaction_abs_error": 0.8179883784032427 - }, - "007390": { - "activation_energy_pred": 87.78321889750077, - "activation_energy_ref": 86.18440252894652, - "activation_energy_abs_error": 1.5988163685542531, - "enthalpy_of_reaction_pred": 2.49972737240023, - "enthalpy_of_reaction_ref": 1.380839818273671, - "enthalpy_of_reaction_abs_error": 1.1188875541265588 - }, - "010327": { - "activation_energy_pred": 109.33492245955858, - "activation_energy_ref": 118.91711464780383, - "activation_energy_abs_error": 9.582192188245244, - "enthalpy_of_reaction_pred": 26.07823691208614, - "enthalpy_of_reaction_ref": 24.82007038765005, - "enthalpy_of_reaction_abs_error": 1.258166524436092 - }, - "006242": { - "activation_energy_pred": 99.44861330205458, - "activation_energy_ref": 102.35873460947187, - "activation_energy_abs_error": 2.9101213074172847, - "enthalpy_of_reaction_pred": 32.46267574161175, - "enthalpy_of_reaction_ref": 36.774182597058825, - "enthalpy_of_reaction_abs_error": 4.311506855447078 - }, - "002424": { - "activation_energy_pred": 53.93555907119298, - "activation_energy_ref": 54.716109717584914, - "activation_energy_abs_error": 0.7805506463919301, - "enthalpy_of_reaction_pred": 47.596160374523606, - "enthalpy_of_reaction_ref": 41.6995635155763, - "enthalpy_of_reaction_abs_error": 5.896596858947305 - }, - "008922": { - "activation_energy_pred": 74.78914057431393, - "activation_energy_ref": 78.80105290879146, - "activation_energy_abs_error": 4.011912334477529, - "enthalpy_of_reaction_pred": 6.958700523187872, - "enthalpy_of_reaction_ref": 7.378609790321207, - "enthalpy_of_reaction_abs_error": 0.41990926713333465 - }, - "007156": { - "activation_energy_pred": 47.20205921219895, - "activation_energy_ref": 48.86195846111514, - "activation_energy_abs_error": 1.6598992489161901, - "enthalpy_of_reaction_pred": 32.06857457928709, - "enthalpy_of_reaction_ref": 29.454486280563287, - "enthalpy_of_reaction_abs_error": 2.6140882987238 - }, - "006084": { - "activation_energy_pred": 60.87173952796729, - "activation_energy_ref": 64.61429325959762, - "activation_energy_abs_error": 3.7425537316303235, - "enthalpy_of_reaction_pred": 55.55700385331875, - "enthalpy_of_reaction_ref": 53.26731144156656, - "enthalpy_of_reaction_abs_error": 2.289692411752185 - }, - "011033": { - "activation_energy_pred": 56.72804730702774, - "activation_energy_ref": 57.85206629932509, - "activation_energy_abs_error": 1.1240189922973514, - "enthalpy_of_reaction_pred": 32.721656505425926, - "enthalpy_of_reaction_ref": 33.77797619785997, - "enthalpy_of_reaction_abs_error": 1.0563196924340446 - }, - "005601": { - "activation_energy_pred": 78.93283279522439, - "activation_energy_ref": 78.63240666897036, - "activation_energy_abs_error": 0.300426126254024, - "enthalpy_of_reaction_pred": 31.82085384867969, - "enthalpy_of_reaction_ref": 31.463021857460262, - "enthalpy_of_reaction_abs_error": 0.35783199121942744 - }, - "000373": { - "activation_energy_pred": 96.80250549793709, - "activation_energy_ref": 97.59594038577052, - "activation_energy_abs_error": 0.7934348878334276, - "enthalpy_of_reaction_pred": 83.80842717472115, - "enthalpy_of_reaction_ref": 80.06120929360623, - "enthalpy_of_reaction_abs_error": 3.7472178811149206 - }, - "005433": { - "activation_energy_pred": 84.93443049561756, - "activation_energy_ref": 85.3325052990549, - "activation_energy_abs_error": 0.39807480343733914, - "enthalpy_of_reaction_pred": 25.549015351265552, - "enthalpy_of_reaction_ref": 24.82021885640279, - "enthalpy_of_reaction_abs_error": 0.7287964948627632 - }, - "001093": { - "activation_energy_pred": 116.3837032484007, - "activation_energy_ref": 120.14390873961383, - "activation_energy_abs_error": 3.760205491213128, - "enthalpy_of_reaction_pred": 78.60629183214041, - "enthalpy_of_reaction_ref": 89.62909005829715, - "enthalpy_of_reaction_abs_error": 11.022798226156738 - }, - "000141": { - "activation_energy_pred": 85.35105172437034, - "activation_energy_ref": 84.47424619001686, - "activation_energy_abs_error": 0.8768055343534797, - "enthalpy_of_reaction_pred": 59.880856605566805, - "enthalpy_of_reaction_ref": 57.545280944759725, - "enthalpy_of_reaction_abs_error": 2.3355756608070806 - }, - "002616": { - "activation_energy_pred": 77.10870741534745, - "activation_energy_ref": 81.21578269518795, - "activation_energy_abs_error": 4.107075279840501, - "enthalpy_of_reaction_pred": 40.98652088083327, - "enthalpy_of_reaction_ref": 39.45640378649114, - "enthalpy_of_reaction_abs_error": 1.5301170943421312 - }, - "007364": { - "activation_energy_pred": 106.29471349314554, - "activation_energy_ref": 109.8775632691395, - "activation_energy_abs_error": 3.5828497759939637, - "enthalpy_of_reaction_pred": -19.209616654581623, - "enthalpy_of_reaction_ref": -18.343329040450044, - "enthalpy_of_reaction_abs_error": 0.8662876141315792 - }, - "011201": { - "activation_energy_pred": 97.1065263945784, - "activation_energy_ref": 99.43814943698817, - "activation_energy_abs_error": 2.331623042409774, - "enthalpy_of_reaction_pred": 39.63531689575757, - "enthalpy_of_reaction_ref": 37.26519744738471, - "enthalpy_of_reaction_abs_error": 2.3701194483728614 - }, - "004185": { - "activation_energy_pred": 104.718308843876, - "activation_energy_ref": 108.0635937746847, - "activation_energy_abs_error": 3.3452849308087025, - "enthalpy_of_reaction_pred": 63.529107365291566, - "enthalpy_of_reaction_ref": 61.58764995378442, - "enthalpy_of_reaction_abs_error": 1.9414574115071446 - }, - "005057": { - "activation_energy_pred": 62.34680387831759, - "activation_energy_ref": 67.30368418374564, - "activation_energy_abs_error": 4.956880305428058, - "enthalpy_of_reaction_pred": -18.331334064278053, - "enthalpy_of_reaction_ref": -17.5455250077066, - "enthalpy_of_reaction_abs_error": 0.785809056571452 - }, - "000525": { - "activation_energy_pred": 70.90442911718856, - "activation_energy_ref": 70.2272595015238, - "activation_energy_abs_error": 0.6771696156647522, - "enthalpy_of_reaction_pred": 23.972610701981466, - "enthalpy_of_reaction_ref": 26.340763425454497, - "enthalpy_of_reaction_abs_error": 2.368152723473031 - }, - "002272": { - "activation_energy_pred": 92.15211178260506, - "activation_energy_ref": 99.4427939481975, - "activation_energy_abs_error": 7.290682165592443, - "enthalpy_of_reaction_pred": 44.04924991365988, - "enthalpy_of_reaction_ref": 43.540955675038276, - "enthalpy_of_reaction_abs_error": 0.5082942386216018 - }, - "008748": { - "activation_energy_pred": 73.55053692130605, - "activation_energy_ref": 75.0177460310806, - "activation_energy_abs_error": 1.4672091097745579, - "enthalpy_of_reaction_pred": 4.8418142798764165, - "enthalpy_of_reaction_ref": 6.259764141286723, - "enthalpy_of_reaction_abs_error": 1.4179498614103068 - }, - "011665": { - "activation_energy_pred": 59.340375011524884, - "activation_energy_ref": 62.34655756212305, - "activation_energy_abs_error": 3.0061825505981687, - "enthalpy_of_reaction_pred": 49.72430665101274, - "enthalpy_of_reaction_ref": 48.25769277586369, - "enthalpy_of_reaction_abs_error": 1.4666138751490507 - }, - "007700": { - "activation_energy_pred": 76.50066562206484, - "activation_energy_ref": 79.9870026614517, - "activation_energy_abs_error": 3.4863370393868536, - "enthalpy_of_reaction_pred": 40.94148074800614, - "enthalpy_of_reaction_ref": 39.652309664321365, - "enthalpy_of_reaction_abs_error": 1.2891710836847778 - }, - "002040": { - "activation_energy_pred": 111.15904783943552, - "activation_energy_ref": 115.1561573977524, - "activation_energy_abs_error": 3.997109558316879, - "enthalpy_of_reaction_pred": 77.24382781385793, - "enthalpy_of_reaction_ref": 73.43464510762715, - "enthalpy_of_reaction_abs_error": 3.8091827062307857 - }, - "003192": { - "activation_energy_pred": 112.67915232265659, - "activation_energy_ref": 114.27826671832008, - "activation_energy_abs_error": 1.5991143956634915, - "enthalpy_of_reaction_pred": 35.31146414348041, - "enthalpy_of_reaction_ref": 35.76394101277401, - "enthalpy_of_reaction_abs_error": 0.452476869293605 - }, - "011457": { - "activation_energy_pred": 98.79553137591574, - "activation_energy_ref": 101.65839653706644, - "activation_energy_abs_error": 2.862865161150694, - "enthalpy_of_reaction_pred": 29.65892747254111, - "enthalpy_of_reaction_ref": 32.64441783679649, - "enthalpy_of_reaction_abs_error": 2.9854903642553836 - }, - "010585": { - "activation_energy_pred": 91.16122886023368, - "activation_energy_ref": 91.45966382935876, - "activation_energy_abs_error": 0.2984349691250827, - "enthalpy_of_reaction_pred": -3.468090228358051, - "enthalpy_of_reaction_ref": -2.5964022438565735, - "enthalpy_of_reaction_abs_error": 0.8716879845014773 - }, - "007532": { - "activation_energy_pred": 56.322686111496296, - "activation_energy_ref": 60.53469718966517, - "activation_energy_abs_error": 4.212011078168871, - "enthalpy_of_reaction_pred": 18.669135060539702, - "enthalpy_of_reaction_ref": 19.876563231169712, - "enthalpy_of_reaction_abs_error": 1.2074281706300098 - }, - "005265": { - "activation_energy_pred": 121.61961869063089, - "activation_energy_ref": 124.60679084531148, - "activation_energy_abs_error": 2.987172154680593, - "enthalpy_of_reaction_pred": 114.24429693870479, - "enthalpy_of_reaction_ref": 111.67796029889723, - "enthalpy_of_reaction_abs_error": 2.5663366398075595 - }, - "000717": { - "activation_energy_pred": 70.5103279548639, - "activation_energy_ref": 73.42093659890816, - "activation_energy_abs_error": 2.9106086440442596, - "enthalpy_of_reaction_pred": 11.22625310937292, - "enthalpy_of_reaction_ref": 12.625107563479105, - "enthalpy_of_reaction_abs_error": 1.3988544541061856 - }, - "008587": { - "activation_energy_pred": 103.10812409498612, - "activation_energy_ref": 101.97354056852055, - "activation_energy_abs_error": 1.1345835264655761, - "enthalpy_of_reaction_pred": 67.41381882238784, - "enthalpy_of_reaction_ref": 67.41347995167598, - "enthalpy_of_reaction_abs_error": 0.000338870711857453 - }, - "009455": { - "activation_energy_pred": 117.50970656931167, - "activation_energy_ref": 122.8788658233243, - "activation_energy_abs_error": 5.369159254012629, - "enthalpy_of_reaction_pred": 80.48671737805125, - "enthalpy_of_reaction_ref": 76.10210294491844, - "enthalpy_of_reaction_abs_error": 4.3846144331328105 - }, - "003953": { - "activation_energy_pred": 56.356466211145744, - "activation_energy_ref": 59.91366991124232, - "activation_energy_abs_error": 3.5572037000965793, - "enthalpy_of_reaction_pred": 48.00152157005505, - "enthalpy_of_reaction_ref": 50.244481887173606, - "enthalpy_of_reaction_abs_error": 2.242960317118559 - }, - "010578": { - "activation_energy_pred": 79.77733528590761, - "activation_energy_ref": 81.40474913426442, - "activation_energy_abs_error": 1.6274138483568095, - "enthalpy_of_reaction_pred": -3.096509132476058, - "enthalpy_of_reaction_ref": -3.509560272214003, - "enthalpy_of_reaction_abs_error": 0.41305113973794505 - }, - "002881": { - "activation_energy_pred": 70.12748682577512, - "activation_energy_ref": 71.54648535902379, - "activation_energy_abs_error": 1.4189985332486685, - "enthalpy_of_reaction_pred": 9.638588426925708, - "enthalpy_of_reaction_ref": 11.38990873558214, - "enthalpy_of_reaction_abs_error": 1.7513203086564317 - }, - "005298": { - "activation_energy_pred": 62.08782311453251, - "activation_energy_ref": 62.73789755618782, - "activation_energy_abs_error": 0.6500744416553061, - "enthalpy_of_reaction_pred": -33.37473843153566, - "enthalpy_of_reaction_ref": -32.01752466271864, - "enthalpy_of_reaction_abs_error": 1.3572137688170187 - }, - "001638": { - "activation_energy_pred": 109.40248265882838, - "activation_energy_ref": 112.97251631252584, - "activation_energy_abs_error": 3.5700336536974646, - "enthalpy_of_reaction_pred": 81.18483943701722, - "enthalpy_of_reaction_ref": 81.73514020210132, - "enthalpy_of_reaction_abs_error": 0.5503007650841027 - }, - "004178": { - "activation_energy_pred": 86.58965537734912, - "activation_energy_ref": 87.10918052625493, - "activation_energy_abs_error": 0.5195251489058137, - "enthalpy_of_reaction_pred": 26.258397443423746, - "enthalpy_of_reaction_ref": 25.933654871885665, - "enthalpy_of_reaction_abs_error": 0.3247425715380814 - }, - "005896": { - "activation_energy_pred": 80.57679764373461, - "activation_energy_ref": 82.44404133135686, - "activation_energy_abs_error": 1.8672436876222491, - "enthalpy_of_reaction_pred": 36.40368736474193, - "enthalpy_of_reaction_ref": 36.5533425056783, - "enthalpy_of_reaction_abs_error": 0.14965514093637466 - }, - "004944": { - "activation_energy_pred": 96.92636586321169, - "activation_energy_ref": 99.35475041891914, - "activation_energy_abs_error": 2.428384555707453, - "enthalpy_of_reaction_pred": 20.515780506830197, - "enthalpy_of_reaction_ref": 18.406836824666243, - "enthalpy_of_reaction_abs_error": 2.108943682163954 - }, - "009667": { - "activation_energy_pred": 63.43902709960821, - "activation_energy_ref": 67.96879713865928, - "activation_energy_abs_error": 4.529770039051073, - "enthalpy_of_reaction_pred": 53.71035840702825, - "enthalpy_of_reaction_ref": 56.26551514060702, - "enthalpy_of_reaction_abs_error": 2.5551567335787695 - }, - "011698": { - "activation_energy_pred": 66.00631467127823, - "activation_energy_ref": 71.7139967479452, - "activation_energy_abs_error": 5.70768207666697, - "enthalpy_of_reaction_pred": 54.126979635766475, - "enthalpy_of_reaction_ref": 54.04172825979185, - "enthalpy_of_reaction_abs_error": 0.08525137597462162 - }, - "000980": { - "activation_energy_pred": 63.84438829513965, - "activation_energy_ref": 63.361995301180286, - "activation_energy_abs_error": 0.4823929939593654, - "enthalpy_of_reaction_pred": 53.248697045462904, - "enthalpy_of_reaction_ref": 55.60520514298696, - "enthalpy_of_reaction_abs_error": 2.356508097524056 - }, - "001852": { - "activation_energy_pred": 79.37197409034707, - "activation_energy_ref": 78.54715260749799, - "activation_energy_abs_error": 0.8248214828490745, - "enthalpy_of_reaction_pred": 2.1844464425521437, - "enthalpy_of_reaction_ref": 2.582176604657434, - "enthalpy_of_reaction_abs_error": 0.3977301621052902 - }, - "009203": { - "activation_energy_pred": 72.7172944638296, - "activation_energy_ref": 73.35919042190653, - "activation_energy_abs_error": 0.6418959580769297, - "enthalpy_of_reaction_pred": -2.724928036594065, - "enthalpy_of_reaction_ref": -3.624452609103173, - "enthalpy_of_reaction_abs_error": 0.8995245725091081 - }, - "003739": { - "activation_energy_pred": 73.8883379175677, - "activation_energy_ref": 75.35585860273568, - "activation_energy_abs_error": 1.4675206851679832, - "enthalpy_of_reaction_pred": 14.40158247432555, - "enthalpy_of_reaction_ref": 14.9608515430009, - "enthalpy_of_reaction_abs_error": 0.5592690686753485 - }, - "007399": { - "activation_energy_pred": 87.62557843260583, - "activation_energy_ref": 87.87831007534987, - "activation_energy_abs_error": 0.25273164274403825, - "enthalpy_of_reaction_pred": 64.1821892914304, - "enthalpy_of_reaction_ref": 61.689101289230166, - "enthalpy_of_reaction_abs_error": 2.4930880022002384 - }, - "006845": { - "activation_energy_pred": 120.82015633277479, - "activation_energy_ref": 125.8711543045356, - "activation_energy_abs_error": 5.050997971760808, - "enthalpy_of_reaction_pred": 42.540405463660136, - "enthalpy_of_reaction_ref": 40.41191242769128, - "enthalpy_of_reaction_abs_error": 2.1284930359688587 - }, - "009031": { - "activation_energy_pred": 91.25130912588793, - "activation_energy_ref": 100.98930837243097, - "activation_energy_abs_error": 9.73799924654304, - "enthalpy_of_reaction_pred": 21.934544691175688, - "enthalpy_of_reaction_ref": 22.443498321430525, - "enthalpy_of_reaction_abs_error": 0.5089536302548368 - }, - "010920": { - "activation_energy_pred": 136.13380149705335, - "activation_energy_ref": 138.60131284868112, - "activation_energy_abs_error": 2.4675113516277634, - "enthalpy_of_reaction_pred": 106.94779541925527, - "enthalpy_of_reaction_ref": 107.3354433538334, - "enthalpy_of_reaction_abs_error": 0.3876479345781263 - }, - "007997": { - "activation_energy_pred": 95.89044280801318, - "activation_energy_ref": 98.64404262724565, - "activation_energy_abs_error": 2.753599819232477, - "enthalpy_of_reaction_pred": 1.4075041511387099, - "enthalpy_of_reaction_ref": 0.9814167494187132, - "enthalpy_of_reaction_abs_error": 0.4260874017199967 - }, - "006079": { - "activation_energy_pred": 82.18698239262449, - "activation_energy_ref": 82.88799058829318, - "activation_energy_abs_error": 0.7010081956686918, - "enthalpy_of_reaction_pred": -1.0246630220208317, - "enthalpy_of_reaction_ref": -1.690092916454887, - "enthalpy_of_reaction_abs_error": 0.6654298944340553 - }, - "000974": { - "activation_energy_pred": 89.56230414455058, - "activation_energy_ref": 102.10340747720329, - "activation_energy_abs_error": 12.54110333265271, - "enthalpy_of_reaction_pred": 37.23692982221837, - "enthalpy_of_reaction_ref": 39.000635577278445, - "enthalpy_of_reaction_abs_error": 1.763705755060073 - }, - "000148": { - "activation_energy_pred": 62.22294351304299, - "activation_energy_ref": 62.74836460207007, - "activation_energy_abs_error": 0.525421089027077, - "enthalpy_of_reaction_pred": 17.250370876223315, - "enthalpy_of_reaction_ref": 14.655541776883183, - "enthalpy_of_reaction_abs_error": 2.5948290993401315 - }, - "008325": { - "activation_energy_pred": 82.1757223594177, - "activation_energy_ref": 82.47292665808345, - "activation_energy_abs_error": 0.29720429866574705, - "enthalpy_of_reaction_pred": -19.907738713547587, - "enthalpy_of_reaction_ref": -21.176884801592678, - "enthalpy_of_reaction_abs_error": 1.2691460880450904 - }, - "011208": { - "activation_energy_pred": 65.9049743723881, - "activation_energy_ref": 68.70000898992294, - "activation_energy_abs_error": 2.7950346175348386, - "enthalpy_of_reaction_pred": 35.64926513977116, - "enthalpy_of_reaction_ref": 37.27073615952395, - "enthalpy_of_reaction_abs_error": 1.6214710197527893 - }, - "011806": { - "activation_energy_pred": 67.92052031680942, - "activation_energy_ref": 68.72181701415684, - "activation_energy_abs_error": 0.8012966973474249, - "enthalpy_of_reaction_pred": -30.559730129287345, - "enthalpy_of_reaction_ref": -30.00450622109929, - "enthalpy_of_reaction_abs_error": 0.5552239081880543 - }, - "008117": { - "activation_energy_pred": 68.55108217650559, - "activation_energy_ref": 70.23238932856475, - "activation_energy_abs_error": 1.681307152059162, - "enthalpy_of_reaction_pred": 28.17260308895493, - "enthalpy_of_reaction_ref": 29.52680618010345, - "enthalpy_of_reaction_abs_error": 1.3542030911485199 - }, - "007963": { - "activation_energy_pred": 95.66524214381934, - "activation_energy_ref": 99.44354432402179, - "activation_energy_abs_error": 3.778302180202445, - "enthalpy_of_reaction_pred": 83.75212700868724, - "enthalpy_of_reaction_ref": 85.5263253354351, - "enthalpy_of_reaction_abs_error": 1.7741983267478645 - }, - "005608": { - "activation_energy_pred": 108.99712146329693, - "activation_energy_ref": 111.2998049686721, - "activation_energy_abs_error": 2.302683505375171, - "enthalpy_of_reaction_pred": 16.664849149354268, - "enthalpy_of_reaction_ref": 16.586242336430587, - "enthalpy_of_reaction_abs_error": 0.07860681292368099 - }, - "008573": { - "activation_energy_pred": 103.40088495842065, - "activation_energy_ref": 104.13615456499974, - "activation_energy_abs_error": 0.7352696065790951, - "enthalpy_of_reaction_pred": 48.18168210139265, - "enthalpy_of_reaction_ref": 49.93429543139064, - "enthalpy_of_reaction_abs_error": 1.7526133299979847 - }, - "002049": { - "activation_energy_pred": 115.39282032602932, - "activation_energy_ref": 117.1503002922982, - "activation_energy_abs_error": 1.7574799662688747, - "enthalpy_of_reaction_pred": 34.072860490501625, - "enthalpy_of_reaction_ref": 35.11199075879995, - "enthalpy_of_reaction_abs_error": 1.0391302682983223 - }, - "002875": { - "activation_energy_pred": 104.42554798044148, - "activation_energy_ref": 106.91928912597359, - "activation_energy_abs_error": 2.4937411455321126, - "enthalpy_of_reaction_pred": 73.5167568216857, - "enthalpy_of_reaction_ref": 77.66178477642825, - "enthalpy_of_reaction_abs_error": 4.145027954742545 - }, - "005862": { - "activation_energy_pred": 120.54991553575383, - "activation_energy_ref": 123.4842378704634, - "activation_energy_abs_error": 2.9343223347095773, - "enthalpy_of_reaction_pred": 71.94035217241617, - "enthalpy_of_reaction_ref": 71.07941595555167, - "enthalpy_of_reaction_abs_error": 0.8609362168645021 - }, - "008741": { - "activation_energy_pred": 99.58373370056506, - "activation_energy_ref": 105.43773937472724, - "activation_energy_abs_error": 5.854005674162181, - "enthalpy_of_reaction_pred": 30.221929133025697, - "enthalpy_of_reaction_ref": 30.45911918542697, - "enthalpy_of_reaction_abs_error": 0.23719005240127444 - }, - "009693": { - "activation_energy_pred": 89.49474394528079, - "activation_energy_ref": 90.06120768730761, - "activation_energy_abs_error": 0.5664637420268264, - "enthalpy_of_reaction_pred": 23.938830602361122, - "enthalpy_of_reaction_ref": 24.3079424170719, - "enthalpy_of_reaction_abs_error": 0.36911181471077725 - }, - "007709": { - "activation_energy_pred": 64.27226955708466, - "activation_energy_ref": 67.9985472362896, - "activation_energy_abs_error": 3.726277679204941, - "enthalpy_of_reaction_pred": 54.31840020031086, - "enthalpy_of_reaction_ref": 60.62270714720944, - "enthalpy_of_reaction_abs_error": 6.304306946898578 - }, - "004711": { - "activation_energy_pred": 112.2737911271106, - "activation_energy_ref": 116.48369687690865, - "activation_energy_abs_error": 4.209905749798054, - "enthalpy_of_reaction_pred": 65.62347354216035, - "enthalpy_of_reaction_ref": 67.81068038201192, - "enthalpy_of_reaction_abs_error": 2.1872068398515694 - }, - "001263": { - "activation_energy_pred": 62.921065572008956, - "activation_energy_ref": 63.054142364737345, - "activation_energy_abs_error": 0.13307679272838868, - "enthalpy_of_reaction_pred": 52.8208157835179, - "enthalpy_of_reaction_ref": 52.03395234589698, - "enthalpy_of_reaction_abs_error": 0.7868634376209229 - }, - "003534": { - "activation_energy_pred": 114.27807703832514, - "activation_energy_ref": 119.34960796669475, - "activation_energy_abs_error": 5.0715309283696115, - "enthalpy_of_reaction_pred": 15.077184466877952, - "enthalpy_of_reaction_ref": 17.070700152253266, - "enthalpy_of_reaction_abs_error": 1.9935156853753142 - }, - "006046": { - "activation_energy_pred": 69.63204536458943, - "activation_energy_ref": 73.28005771504832, - "activation_energy_abs_error": 3.6480123504588846, - "enthalpy_of_reaction_pred": 35.41280444237054, - "enthalpy_of_reaction_ref": 24.648406078398693, - "enthalpy_of_reaction_abs_error": 10.76439836397185 - }, - "009832": { - "activation_energy_pred": 106.42983389165602, - "activation_energy_ref": 110.46008957971935, - "activation_energy_abs_error": 4.030255688063335, - "enthalpy_of_reaction_pred": 59.58809574213228, - "enthalpy_of_reaction_ref": 60.80322668157169, - "enthalpy_of_reaction_abs_error": 1.2151309394394048 - }, - "010123": { - "activation_energy_pred": 108.5242000685248, - "activation_energy_ref": 114.90690449415706, - "activation_energy_abs_error": 6.382704425632255, - "enthalpy_of_reaction_pred": 79.74355518628727, - "enthalpy_of_reaction_ref": 77.27386778366053, - "enthalpy_of_reaction_abs_error": 2.4696874026267324 - }, - "007194": { - "activation_energy_pred": 75.62238303176127, - "activation_energy_ref": 77.44643275719136, - "activation_energy_abs_error": 1.8240497254300863, - "enthalpy_of_reaction_pred": -23.803710203879746, - "enthalpy_of_reaction_ref": -24.56682338641258, - "enthalpy_of_reaction_abs_error": 0.7631131825328339 - }, - "003706": { - "activation_energy_pred": 52.53931495329016, - "activation_energy_ref": 53.499647192365956, - "activation_energy_abs_error": 0.9603322390757967, - "enthalpy_of_reaction_pred": -17.250370876223315, - "enthalpy_of_reaction_ref": -16.418448505486595, - "enthalpy_of_reaction_abs_error": 0.83192237073672 - }, - "006274": { - "activation_energy_pred": 70.42024768920965, - "activation_energy_ref": 72.90872880909592, - "activation_energy_abs_error": 2.4884811198862735, - "enthalpy_of_reaction_pred": 8.872906168719055, - "enthalpy_of_reaction_ref": 13.690775363269495, - "enthalpy_of_reaction_abs_error": 4.81786919455044 - }, - "010311": { - "activation_energy_pred": 72.13177273698966, - "activation_energy_ref": 73.86471900108154, - "activation_energy_abs_error": 1.7329462640918791, - "enthalpy_of_reaction_pred": 13.984961245616432, - "enthalpy_of_reaction_ref": 14.748685263766674, - "enthalpy_of_reaction_abs_error": 0.763724018150242 - }, - "004523": { - "activation_energy_pred": 56.41276637717965, - "activation_energy_ref": 57.09624817103031, - "activation_energy_abs_error": 0.6834817938506603, - "enthalpy_of_reaction_pred": 28.623004417313496, - "enthalpy_of_reaction_ref": 28.31580606184434, - "enthalpy_of_reaction_abs_error": 0.3071983554691542 - }, - "000183": { - "activation_energy_pred": 85.0695508941426, - "activation_energy_ref": 86.4917093438853, - "activation_energy_abs_error": 1.4221584497427102, - "enthalpy_of_reaction_pred": 76.02774422729271, - "enthalpy_of_reaction_ref": 68.17030391492881, - "enthalpy_of_reaction_abs_error": 7.857440312363906 - }, - "001051": { - "activation_energy_pred": 76.23042482504388, - "activation_energy_ref": 78.44119631889043, - "activation_energy_abs_error": 2.2107714938465506, - "enthalpy_of_reaction_pred": 44.09429004651611, - "enthalpy_of_reaction_ref": 47.001584140758496, - "enthalpy_of_reaction_abs_error": 2.9072940942423884 - }, - "003362": { - "activation_energy_pred": 68.3033614459273, - "activation_energy_ref": 69.6590738526429, - "activation_energy_abs_error": 1.355712406715611, - "enthalpy_of_reaction_pred": -18.624094927712576, - "enthalpy_of_reaction_ref": -18.7183583068836, - "enthalpy_of_reaction_abs_error": 0.09426337917102501 - }, - "009658": { - "activation_energy_pred": 106.29471349314554, - "activation_energy_ref": 111.50381387607194, - "activation_energy_abs_error": 5.209100382926408, - "enthalpy_of_reaction_pred": 84.47276913406677, - "enthalpy_of_reaction_ref": 84.19707953257603, - "enthalpy_of_reaction_abs_error": 0.27568960149073973 - }, - "010775": { - "activation_energy_pred": 126.38261273803073, - "activation_energy_ref": 129.92554407278658, - "activation_energy_abs_error": 3.542931334755849, - "enthalpy_of_reaction_pred": 66.81703706231201, - "enthalpy_of_reaction_ref": 79.14425784512423, - "enthalpy_of_reaction_abs_error": 12.32722078281222 - }, - "006610": { - "activation_energy_pred": 69.654565431003, - "activation_energy_ref": 72.05241140263388, - "activation_energy_abs_error": 2.397845971630886, - "enthalpy_of_reaction_pred": 23.803710203879746, - "enthalpy_of_reaction_ref": 25.2321200761653, - "enthalpy_of_reaction_abs_error": 1.428409872285556 - }, - "005095": { - "activation_energy_pred": 112.98317321928334, - "activation_energy_ref": 114.60349539143499, - "activation_energy_abs_error": 1.6203221721516456, - "enthalpy_of_reaction_pred": 42.10126416850835, - "enthalpy_of_reaction_ref": 41.256663203414064, - "enthalpy_of_reaction_abs_error": 0.844600965094287 - }, - "004147": { - "activation_energy_pred": 50.74896967303357, - "activation_energy_ref": 51.71253121190239, - "activation_energy_abs_error": 0.9635615388688166, - "enthalpy_of_reaction_pred": 17.65573207172565, - "enthalpy_of_reaction_ref": 17.92052929927013, - "enthalpy_of_reaction_abs_error": 0.2647972275444772 - }, - "001435": { - "activation_energy_pred": 111.83464983195881, - "activation_energy_ref": 116.31260567202116, - "activation_energy_abs_error": 4.47795584006235, - "enthalpy_of_reaction_pred": 67.69531965261558, - "enthalpy_of_reaction_ref": 68.35621237489977, - "enthalpy_of_reaction_abs_error": 0.6608927222841885 - }, - "004375": { - "activation_energy_pred": 123.83784523277427, - "activation_energy_ref": 138.88501834284398, - "activation_energy_abs_error": 15.047173110069707, - "enthalpy_of_reaction_pred": 112.8930929536291, - "enthalpy_of_reaction_ref": 126.62655752355931, - "enthalpy_of_reaction_abs_error": 13.73346456993022 - }, - "001607": { - "activation_energy_pred": 74.36125931233983, - "activation_energy_ref": 74.89159454312176, - "activation_energy_abs_error": 0.5303352307819296, - "enthalpy_of_reaction_pred": 37.338270121079404, - "enthalpy_of_reaction_ref": 36.47635406136396, - "enthalpy_of_reaction_abs_error": 0.8619160597154405 - }, - "003150": { - "activation_energy_pred": 77.49154854446533, - "activation_energy_ref": 79.49844557739561, - "activation_energy_abs_error": 2.006897032930283, - "enthalpy_of_reaction_pred": 72.23311303585069, - "enthalpy_of_reaction_ref": 72.87849822751014, - "enthalpy_of_reaction_abs_error": 0.6453851916594431 - }, - "002082": { - "activation_energy_pred": 93.79607663111528, - "activation_energy_ref": 92.89805059405626, - "activation_energy_abs_error": 0.8980260370590258, - "enthalpy_of_reaction_pred": 20.391920141526498, - "enthalpy_of_reaction_ref": 19.58403288325644, - "enthalpy_of_reaction_abs_error": 0.8078872582700569 - }, - "010547": { - "activation_energy_pred": 107.48827701329719, - "activation_energy_ref": 110.27113976964029, - "activation_energy_abs_error": 2.7828627563430928, - "enthalpy_of_reaction_pred": 7.093820921698352, - "enthalpy_of_reaction_ref": 7.42720418490353, - "enthalpy_of_reaction_abs_error": 0.3333832632051781 - }, - "006422": { - "activation_energy_pred": 117.19442563946359, - "activation_energy_ref": 117.72621026876732, - "activation_energy_abs_error": 0.5317846293037292, - "enthalpy_of_reaction_pred": 29.50128700764617, - "enthalpy_of_reaction_ref": 29.291221750172554, - "enthalpy_of_reaction_abs_error": 0.21006525747361593 - }, - "011495": { - "activation_energy_pred": 74.90174090638175, - "activation_energy_ref": 77.09645806072513, - "activation_energy_abs_error": 2.1947171543433797, - "enthalpy_of_reaction_pred": -14.728123437409522, - "enthalpy_of_reaction_ref": -14.433868039166555, - "enthalpy_of_reaction_abs_error": 0.2942553982429672 - }, - "003396": { - "activation_energy_pred": 56.00740518164821, - "activation_energy_ref": 56.02137248576037, - "activation_energy_abs_error": 0.013967304112156853, - "enthalpy_of_reaction_pred": -17.28415097584366, - "enthalpy_of_reaction_ref": -18.300035971129546, - "enthalpy_of_reaction_abs_error": 1.0158849952858873 - }, - "002244": { - "activation_energy_pred": 61.41222112198011, - "activation_energy_ref": 58.446091657853685, - "activation_energy_abs_error": 2.966129464126425, - "enthalpy_of_reaction_pred": 21.303982831450412, - "enthalpy_of_reaction_ref": 21.369625898310915, - "enthalpy_of_reaction_abs_error": 0.06564306686050259 - }, - "007736": { - "activation_energy_pred": 86.34193464674172, - "activation_energy_ref": 86.97803023521556, - "activation_energy_abs_error": 0.636095588473836, - "enthalpy_of_reaction_pred": 22.992987812816864, - "enthalpy_of_reaction_ref": 21.862365081819007, - "enthalpy_of_reaction_abs_error": 1.1306227309978567 - }, - "010781": { - "activation_energy_pred": 58.19185162422946, - "activation_energy_ref": 64.46981567182229, - "activation_energy_abs_error": 6.277964047592832, - "enthalpy_of_reaction_pred": -32.36133544272161, - "enthalpy_of_reaction_ref": -31.98735996967298, - "enthalpy_of_reaction_abs_error": 0.3739754730486311 - }, - "011653": { - "activation_energy_pred": 92.96283417363884, - "activation_energy_ref": 113.28227581095416, - "activation_energy_abs_error": 20.31944163731532, - "enthalpy_of_reaction_pred": 17.790852470236132, - "enthalpy_of_reaction_ref": 17.46751943338313, - "enthalpy_of_reaction_abs_error": 0.3233330368530005 - }, - "005061": { - "activation_energy_pred": 73.2690360910783, - "activation_energy_ref": 75.40453325587441, - "activation_energy_abs_error": 2.1354971647961065, - "enthalpy_of_reaction_pred": 64.27226955705555, - "enthalpy_of_reaction_ref": 68.42364021073445, - "enthalpy_of_reaction_abs_error": 4.151370653678896 - }, - "000513": { - "activation_energy_pred": 111.21534800546942, - "activation_energy_ref": 113.57749804886407, - "activation_energy_abs_error": 2.3621500433946494, - "enthalpy_of_reaction_pred": 57.065848303289386, - "enthalpy_of_reaction_ref": 56.16856411466142, - "enthalpy_of_reaction_abs_error": 0.8972841886279639 - }, - "005253": { - "activation_energy_pred": 85.11459102696972, - "activation_energy_ref": 86.31552859811927, - "activation_energy_abs_error": 1.2009375711495522, - "enthalpy_of_reaction_pred": 67.65027951978846, - "enthalpy_of_reaction_ref": 64.17864137189463, - "enthalpy_of_reaction_abs_error": 3.4716381478938274 - }, - "004381": { - "activation_energy_pred": 85.08081092732027, - "activation_energy_ref": 89.33791249530623, - "activation_energy_abs_error": 4.257101567985956, - "enthalpy_of_reaction_pred": 70.4427677555941, - "enthalpy_of_reaction_ref": 70.50259929074673, - "enthalpy_of_reaction_abs_error": 0.05983153515262529 - }, - "000721": { - "activation_energy_pred": 62.459404210414505, - "activation_energy_ref": 61.95045979137649, - "activation_energy_abs_error": 0.5089444190380163, - "enthalpy_of_reaction_pred": 6.384438829525607, - "enthalpy_of_reaction_ref": 7.018792984454194, - "enthalpy_of_reaction_abs_error": 0.6343541549285874 - }, - "002076": { - "activation_energy_pred": 92.90653400760493, - "activation_energy_ref": 95.7586939301691, - "activation_energy_abs_error": 2.8521599225641694, - "enthalpy_of_reaction_pred": 32.552756007266, - "enthalpy_of_reaction_ref": 33.276421071292134, - "enthalpy_of_reaction_abs_error": 0.723665064026136 - }, - "003998": { - "activation_energy_pred": 79.92371571762487, - "activation_energy_ref": 81.58961279102368, - "activation_energy_abs_error": 1.6658970733988099, - "enthalpy_of_reaction_pred": 32.21495501100435, - "enthalpy_of_reaction_ref": 29.568745648750337, - "enthalpy_of_reaction_abs_error": 2.6462093622540124 - }, - "007504": { - "activation_energy_pred": 85.3735717907839, - "activation_energy_ref": 91.38457222061697, - "activation_energy_abs_error": 6.011000429833075, - "enthalpy_of_reaction_pred": -2.004285911185434, - "enthalpy_of_reaction_ref": -0.7103508015279658, - "enthalpy_of_reaction_abs_error": 1.2939351096574683 - }, - "011461": { - "activation_energy_pred": 78.54999166610651, - "activation_energy_ref": 79.72249519143952, - "activation_energy_abs_error": 1.1725035253330134, - "enthalpy_of_reaction_pred": -12.1608358657395, - "enthalpy_of_reaction_ref": -12.051878683880204, - "enthalpy_of_reaction_abs_error": 0.10895718185929582 - }, - "005637": { - "activation_energy_pred": 68.08942081494024, - "activation_energy_ref": 70.11722728802124, - "activation_energy_abs_error": 2.027806473081, - "enthalpy_of_reaction_pred": 34.08412052370841, - "enthalpy_of_reaction_ref": 33.15066949505126, - "enthalpy_of_reaction_abs_error": 0.9334510286571458 - }, - "000345": { - "activation_energy_pred": 65.57843340933323, - "activation_energy_ref": 66.48439673747635, - "activation_energy_abs_error": 0.9059633281431161, - "enthalpy_of_reaction_pred": -3.974791722779628, - "enthalpy_of_reaction_ref": -2.2407928261964116, - "enthalpy_of_reaction_abs_error": 1.7339988965832163 - }, - "001297": { - "activation_energy_pred": 105.91187236399855, - "activation_energy_ref": 109.18482207701891, - "activation_energy_abs_error": 3.2729497130203526, - "enthalpy_of_reaction_pred": 51.95379322639201, - "enthalpy_of_reaction_ref": 51.98106810837635, - "enthalpy_of_reaction_abs_error": 0.027274881984340027 - }, - "002412": { - "activation_energy_pred": 77.28886794671416, - "activation_energy_ref": 80.06025146320462, - "activation_energy_abs_error": 2.7713835164904594, - "enthalpy_of_reaction_pred": 31.25785218825331, - "enthalpy_of_reaction_ref": 31.394731007923838, - "enthalpy_of_reaction_abs_error": 0.13687881967052817 - }, - "011839": { - "activation_energy_pred": 86.45453497883864, - "activation_energy_ref": 87.6534938958066, - "activation_energy_abs_error": 1.1989589169679675, - "enthalpy_of_reaction_pred": 3.220369497779757, - "enthalpy_of_reaction_ref": 2.8031304634641856, - "enthalpy_of_reaction_abs_error": 0.4172390343155712 - }, - "008128": { - "activation_energy_pred": 107.55583721253788, - "activation_energy_ref": 113.51715379074449, - "activation_energy_abs_error": 5.961316578206606, - "enthalpy_of_reaction_pred": 36.57258786287275, - "enthalpy_of_reaction_ref": 36.14437639861717, - "enthalpy_of_reaction_abs_error": 0.42821146425558254 - }, - "011005": { - "activation_energy_pred": 87.17517710421816, - "activation_energy_ref": 89.34875993747846, - "activation_energy_abs_error": 2.1735828332602978, - "enthalpy_of_reaction_pred": 11.620354271697579, - "enthalpy_of_reaction_ref": 13.230229422624689, - "enthalpy_of_reaction_abs_error": 1.6098751509271096 - }, - "008914": { - "activation_energy_pred": 91.2062689930608, - "activation_energy_ref": 92.6351482931641, - "activation_energy_abs_error": 1.42887930010329, - "enthalpy_of_reaction_pred": 111.18156790584908, - "enthalpy_of_reaction_ref": 86.833219628199, - "enthalpy_of_reaction_abs_error": 24.348348277650075 - }, - "007160": { - "activation_energy_pred": 106.36227369238622, - "activation_energy_ref": 103.81307021711837, - "activation_energy_abs_error": 2.549203475267859, - "enthalpy_of_reaction_pred": 38.5093135748466, - "enthalpy_of_reaction_ref": 40.63816064648563, - "enthalpy_of_reaction_abs_error": 2.1288470716390293 - }, - "002620": { - "activation_energy_pred": 85.22719135906664, - "activation_energy_ref": 85.90380320651457, - "activation_energy_abs_error": 0.6766118474479299, - "enthalpy_of_reaction_pred": 63.68674783021561, - "enthalpy_of_reaction_ref": 58.754239084461005, - "enthalpy_of_reaction_abs_error": 4.932508745754603 - }, - "011237": { - "activation_energy_pred": 102.28614167071646, - "activation_energy_ref": 103.23970359924715, - "activation_energy_abs_error": 0.9535619285306893, - "enthalpy_of_reaction_pred": 26.68627870536875, - "enthalpy_of_reaction_ref": 26.906880238384474, - "enthalpy_of_reaction_abs_error": 0.22060153301572427 - }, - "006280": { - "activation_energy_pred": 81.36499996838393, - "activation_energy_ref": 81.36568447467289, - "activation_energy_abs_error": 0.0006845062889624387, - "enthalpy_of_reaction_pred": 8.24234430899378, - "enthalpy_of_reaction_ref": 8.960057038086234, - "enthalpy_of_reaction_abs_error": 0.7177127290924545 - }, - "007352": { - "activation_energy_pred": 110.97888730809791, - "activation_energy_ref": 116.5735868527554, - "activation_energy_abs_error": 5.594699544657487, - "enthalpy_of_reaction_pred": 81.88296149598318, - "enthalpy_of_reaction_ref": 70.77515300072264, - "enthalpy_of_reaction_abs_error": 11.107808495260542 - }, - "005405": { - "activation_energy_pred": 80.37411704598344, - "activation_energy_ref": 84.00881640607258, - "activation_energy_abs_error": 3.6346993600891437, - "enthalpy_of_reaction_pred": 20.53830057324376, - "enthalpy_of_reaction_ref": 19.52283960484783, - "enthalpy_of_reaction_abs_error": 1.015460968395928 - }, - "001899": { - "activation_energy_pred": 69.72212563024368, - "activation_energy_ref": 71.27914367974154, - "activation_energy_abs_error": 1.5570180494978558, - "enthalpy_of_reaction_pred": 24.738292960217223, - "enthalpy_of_reaction_ref": 26.65708340963465, - "enthalpy_of_reaction_abs_error": 1.918790449417429 - }, - "000177": { - "activation_energy_pred": 61.59238165334682, - "activation_energy_ref": 63.07948169839801, - "activation_energy_abs_error": 1.4871000450511929, - "enthalpy_of_reaction_pred": 8.715265703795012, - "enthalpy_of_reaction_ref": 9.776396131230285, - "enthalpy_of_reaction_abs_error": 1.0611304274352733 - }, - "005059": { - "activation_energy_pred": 94.9558600516466, - "activation_energy_ref": 97.16042918566382, - "activation_energy_abs_error": 2.2045691340172198, - "enthalpy_of_reaction_pred": 61.89640254995902, - "enthalpy_of_reaction_ref": 57.83505382787553, - "enthalpy_of_reaction_abs_error": 4.061348722083494 - }, - "005865": { - "activation_energy_pred": 87.47919800085947, - "activation_energy_ref": 89.05597017711261, - "activation_energy_abs_error": 1.5767721762531437, - "enthalpy_of_reaction_pred": 60.6803189633938, - "enthalpy_of_reaction_ref": 64.87947643184452, - "enthalpy_of_reaction_abs_error": 4.199157468450721 - }, - "008746": { - "activation_energy_pred": 46.41385688757873, - "activation_energy_ref": 48.135252880776534, - "activation_energy_abs_error": 1.7213959931978025, - "enthalpy_of_reaction_pred": 18.96189592400333, - "enthalpy_of_reaction_ref": 20.360597352526383, - "enthalpy_of_reaction_abs_error": 1.3987014285230543 - }, - "009694": { - "activation_energy_pred": 76.29798502431368, - "activation_energy_ref": 79.27134557720274, - "activation_energy_abs_error": 2.973360552889062, - "enthalpy_of_reaction_pred": 71.72641154142912, - "enthalpy_of_reaction_ref": 72.63807055412326, - "enthalpy_of_reaction_abs_error": 0.9116590126941446 - }, - "008574": { - "activation_energy_pred": 91.99447131768102, - "activation_energy_ref": 95.84649630766944, - "activation_energy_abs_error": 3.852024989988422, - "enthalpy_of_reaction_pred": 19.108276355691487, - "enthalpy_of_reaction_ref": 20.073957310407422, - "enthalpy_of_reaction_abs_error": 0.9656809547159355 - }, - "002872": { - "activation_energy_pred": 71.81649180711247, - "activation_energy_ref": 72.73470136206015, - "activation_energy_abs_error": 0.9182095549476799, - "enthalpy_of_reaction_pred": 47.111978946544696, - "enthalpy_of_reaction_ref": 38.69755478750449, - "enthalpy_of_reaction_abs_error": 8.414424159040209 - }, - "011459": { - "activation_energy_pred": 76.90602681759628, - "activation_energy_ref": 79.14062123963959, - "activation_energy_abs_error": 2.234594422043301, - "enthalpy_of_reaction_pred": 14.435362573945895, - "enthalpy_of_reaction_ref": 15.10333032492781, - "enthalpy_of_reaction_abs_error": 0.6679677509819157 - }, - "000719": { - "activation_energy_pred": 56.26638594546239, - "activation_energy_ref": 57.28515248664189, - "activation_energy_abs_error": 1.0187665411795024, - "enthalpy_of_reaction_pred": -31.910934114363045, - "enthalpy_of_reaction_ref": -32.29997469877708, - "enthalpy_of_reaction_abs_error": 0.3890405844140332 - }, - "011801": { - "activation_energy_pred": 56.16504564657225, - "activation_energy_ref": 56.89234104563366, - "activation_energy_abs_error": 0.7272953990614042, - "enthalpy_of_reaction_pred": 30.53721006284468, - "enthalpy_of_reaction_ref": 29.713660924317082, - "enthalpy_of_reaction_abs_error": 0.8235491385275964 - }, - "007964": { - "activation_energy_pred": 67.10979792574653, - "activation_energy_ref": 67.30979712982662, - "activation_energy_abs_error": 0.1999992040800862, - "enthalpy_of_reaction_pred": -5.87773733510403, - "enthalpy_of_reaction_ref": -5.389125149347819, - "enthalpy_of_reaction_abs_error": 0.48861218575621024 - }, - "008110": { - "activation_energy_pred": 112.3976514924143, - "activation_energy_ref": 115.55132199919899, - "activation_energy_abs_error": 3.1536705067846924, - "enthalpy_of_reaction_pred": 75.73498336382909, - "enthalpy_of_reaction_ref": 48.761991373758065, - "enthalpy_of_reaction_abs_error": 26.972991990071023 - }, - "007158": { - "activation_energy_pred": 75.01434123847866, - "activation_energy_ref": 71.96134447003715, - "activation_energy_abs_error": 3.052996768441517, - "enthalpy_of_reaction_pred": -16.372088285919745, - "enthalpy_of_reaction_ref": -17.560834857838927, - "enthalpy_of_reaction_abs_error": 1.1887465719191823 - }, - "000973": { - "activation_energy_pred": 90.05774560570717, - "activation_energy_ref": 91.16391460897285, - "activation_energy_abs_error": 1.106169003265677, - "enthalpy_of_reaction_pred": 45.8170751275029, - "enthalpy_of_reaction_ref": 44.02665966184577, - "enthalpy_of_reaction_abs_error": 1.7904154656571336 - }, - "002618": { - "activation_energy_pred": 58.957533882407006, - "activation_energy_ref": 60.9873652512033, - "activation_energy_abs_error": 2.0298313687962946, - "enthalpy_of_reaction_pred": -1.035923055227613, - "enthalpy_of_reaction_ref": -0.8447290639451239, - "enthalpy_of_reaction_abs_error": 0.19119399128248915 - }, - "008322": { - "activation_energy_pred": 76.23042482507299, - "activation_energy_ref": 78.23572914223769, - "activation_energy_abs_error": 2.0053043171647005, - "enthalpy_of_reaction_pred": 10.584431216469966, - "enthalpy_of_reaction_ref": 11.773290466488106, - "enthalpy_of_reaction_abs_error": 1.1888592500181403 - }, - "009036": { - "activation_energy_pred": 118.79335035514669, - "activation_energy_ref": 126.59718342966517, - "activation_energy_abs_error": 7.803833074518479, - "enthalpy_of_reaction_pred": 42.63048572934349, - "enthalpy_of_reaction_ref": 42.95808235171717, - "enthalpy_of_reaction_abs_error": 0.3275966223736759 - }, - "006842": { - "activation_energy_pred": 85.82397311914247, - "activation_energy_ref": 87.59476547458326, - "activation_energy_abs_error": 1.7707923554407898, - "enthalpy_of_reaction_pred": 85.08081092734938, - "enthalpy_of_reaction_ref": 80.55469715865911, - "enthalpy_of_reaction_abs_error": 4.526113768690266 - }, - "007990": { - "activation_energy_pred": 74.74410044148681, - "activation_energy_ref": 77.80278633837588, - "activation_energy_abs_error": 3.0586858968890738, - "enthalpy_of_reaction_pred": 54.28462010069052, - "enthalpy_of_reaction_ref": 54.87454932791297, - "enthalpy_of_reaction_abs_error": 0.5899292272224557 - }, - "010927": { - "activation_energy_pred": 76.95106695042341, - "activation_energy_ref": 79.82213252256042, - "activation_energy_abs_error": 2.871065572137013, - "enthalpy_of_reaction_pred": 4.436453084344976, - "enthalpy_of_reaction_ref": 4.818989765888546, - "enthalpy_of_reaction_abs_error": 0.38253668154357 - }, - "004729": { - "activation_energy_pred": 107.40945678082062, - "activation_energy_ref": 110.32511945039732, - "activation_energy_abs_error": 2.9156626695767045, - "enthalpy_of_reaction_pred": 27.339360631478485, - "enthalpy_of_reaction_ref": 27.30913632415468, - "enthalpy_of_reaction_abs_error": 0.030224307323805988 - }, - "000389": { - "activation_energy_pred": 110.91132710882812, - "activation_energy_ref": 113.89191818539985, - "activation_energy_abs_error": 2.980591076571727, - "enthalpy_of_reaction_pred": 27.947402424790198, - "enthalpy_of_reaction_ref": 28.181982204056112, - "enthalpy_of_reaction_abs_error": 0.2345797792659141 - }, - "000987": { - "activation_energy_pred": 101.04753801770858, - "activation_energy_ref": 105.5402571625018, - "activation_energy_abs_error": 4.492719144793227, - "enthalpy_of_reaction_pred": 94.53923882290837, - "enthalpy_of_reaction_ref": 99.84815338192857, - "enthalpy_of_reaction_abs_error": 5.308914559020195 - }, - "001855": { - "activation_energy_pred": 94.86577978596324, - "activation_energy_ref": 103.21247533665155, - "activation_energy_abs_error": 8.34669555068831, - "enthalpy_of_reaction_pred": 18.65787502733292, - "enthalpy_of_reaction_ref": 20.964127847750206, - "enthalpy_of_reaction_abs_error": 2.306252820417285 - }, - "001069": { - "activation_energy_pred": 82.04060196090722, - "activation_energy_ref": 83.33619536328479, - "activation_energy_abs_error": 1.2955934023775626, - "enthalpy_of_reaction_pred": 7.645562548917951, - "enthalpy_of_reaction_ref": 7.468533086852403, - "enthalpy_of_reaction_abs_error": 0.1770294620655477 - }, - "009204": { - "activation_energy_pred": 124.62604755742359, - "activation_energy_ref": 127.8341724165657, - "activation_energy_abs_error": 3.208124859142117, - "enthalpy_of_reaction_pred": 65.06047188170487, - "enthalpy_of_reaction_ref": 61.8556192679971, - "enthalpy_of_reaction_abs_error": 3.2048526137077715 - }, - "010329": { - "activation_energy_pred": 109.40248265882838, - "activation_energy_ref": 111.37009700856288, - "activation_energy_abs_error": 1.9676143497345038, - "enthalpy_of_reaction_pred": 31.775813715852564, - "enthalpy_of_reaction_ref": 31.951880585285835, - "enthalpy_of_reaction_abs_error": 0.17606686943327077 - }, - "005891": { - "activation_energy_pred": 69.05778367089806, - "activation_energy_ref": 70.64039591091569, - "activation_energy_abs_error": 1.5826122400176246, - "enthalpy_of_reaction_pred": 25.256254487816477, - "enthalpy_of_reaction_ref": 26.75287034281064, - "enthalpy_of_reaction_abs_error": 1.496615854994161 - }, - "004943": { - "activation_energy_pred": 63.43902709960821, - "activation_energy_ref": 71.50009948387742, - "activation_energy_abs_error": 8.06107238426921, - "enthalpy_of_reaction_pred": 55.41062342157238, - "enthalpy_of_reaction_ref": 56.22301492947736, - "enthalpy_of_reaction_abs_error": 0.8123915079049766 - }, - "009660": { - "activation_energy_pred": 117.05930524095311, - "activation_energy_ref": 123.70090740852174, - "activation_energy_abs_error": 6.641602167568635, - "enthalpy_of_reaction_pred": 29.546327140473295, - "enthalpy_of_reaction_ref": 29.302041456336156, - "enthalpy_of_reaction_abs_error": 0.24428568413713947 - }, - "002288": { - "activation_energy_pred": 114.15421667305054, - "activation_energy_ref": 117.208927182568, - "activation_energy_abs_error": 3.054710509517463, - "enthalpy_of_reaction_pred": 39.815477427095175, - "enthalpy_of_reaction_ref": 39.29506571003003, - "enthalpy_of_reaction_abs_error": 0.5204117170651443 - }, - "006628": { - "activation_energy_pred": 57.92161082717939, - "activation_energy_ref": 56.84820912173018, - "activation_energy_abs_error": 1.0734017054492142, - "enthalpy_of_reaction_pred": 37.56347078527324, - "enthalpy_of_reaction_ref": 29.196760493388865, - "enthalpy_of_reaction_abs_error": 8.366710291884374 - }, - "008580": { - "activation_energy_pred": 46.830478116316954, - "activation_energy_ref": 47.97503967775265, - "activation_energy_abs_error": 1.1445615614356939, - "enthalpy_of_reaction_pred": 11.305073341849493, - "enthalpy_of_reaction_ref": 11.249730968062067, - "enthalpy_of_reaction_abs_error": 0.05534237378742546 - }, - "003168": { - "activation_energy_pred": 83.17786531502497, - "activation_energy_ref": 85.18049954314483, - "activation_energy_abs_error": 2.0026342281198595, - "enthalpy_of_reaction_pred": 16.383348319126526, - "enthalpy_of_reaction_ref": 17.070759828406153, - "enthalpy_of_reaction_abs_error": 0.6874115092796274 - }, - "009452": { - "activation_energy_pred": 47.20205921219895, - "activation_energy_ref": 47.49573973863153, - "activation_energy_abs_error": 0.29368052643258125, - "enthalpy_of_reaction_pred": 0.9908829224004876, - "enthalpy_of_reaction_ref": 2.1545201912813354, - "enthalpy_of_reaction_abs_error": 1.1636372688808478 - }, - "003954": { - "activation_energy_pred": 85.59877245494863, - "activation_energy_ref": 87.94052111133351, - "activation_energy_abs_error": 2.3417486563848797, - "enthalpy_of_reaction_pred": 58.02295112606953, - "enthalpy_of_reaction_ref": 60.31977018262842, - "enthalpy_of_reaction_abs_error": 2.2968190565588884 - }, - "002886": { - "activation_energy_pred": 104.65074864463531, - "activation_energy_ref": 115.114192138426, - "activation_energy_abs_error": 10.463443493790692, - "enthalpy_of_reaction_pred": -5.866477301897248, - "enthalpy_of_reaction_ref": -4.645494446827797, - "enthalpy_of_reaction_abs_error": 1.220982855069451 - }, - "002627": { - "activation_energy_pred": 85.08081092734938, - "activation_energy_ref": 85.69036590686301, - "activation_energy_abs_error": 0.6095549795136321, - "enthalpy_of_reaction_pred": 18.96189592400333, - "enthalpy_of_reaction_ref": 21.72342651998042, - "enthalpy_of_reaction_abs_error": 2.761530595977092 - }, - "006287": { - "activation_energy_pred": 117.23946577231982, - "activation_energy_ref": 119.30380153376609, - "activation_energy_abs_error": 2.064335761446273, - "enthalpy_of_reaction_pred": 75.0593813713349, - "enthalpy_of_reaction_ref": 76.84376584054553, - "enthalpy_of_reaction_abs_error": 1.7843844692106359 - }, - "011230": { - "activation_energy_pred": 96.88132573041366, - "activation_energy_ref": 94.81323240557685, - "activation_energy_abs_error": 2.068093324836809, - "enthalpy_of_reaction_pred": 60.33125793392537, - "enthalpy_of_reaction_ref": 62.48896600017906, - "enthalpy_of_reaction_abs_error": 2.15770806625369 - }, - "007355": { - "activation_energy_pred": 57.381129233166575, - "activation_energy_ref": 59.28326331175049, - "activation_energy_abs_error": 1.902134078583913, - "enthalpy_of_reaction_pred": 41.4594422756054, - "enthalpy_of_reaction_ref": 42.25644276186358, - "enthalpy_of_reaction_abs_error": 0.7970004862581845 - }, - "005402": { - "activation_energy_pred": 75.99396412767237, - "activation_energy_ref": 79.2685256752593, - "activation_energy_abs_error": 3.274561547586927, - "enthalpy_of_reaction_pred": 38.64443397335708, - "enthalpy_of_reaction_ref": 39.389440433180425, - "enthalpy_of_reaction_abs_error": 0.7450064598233439 - }, - "000170": { - "activation_energy_pred": 68.2358012466575, - "activation_energy_ref": 69.96166587539483, - "activation_energy_abs_error": 1.7258646287373267, - "enthalpy_of_reaction_pred": 7.611782449297607, - "enthalpy_of_reaction_ref": 9.409589246643009, - "enthalpy_of_reaction_abs_error": 1.7978067973454017 - }, - "005630": { - "activation_energy_pred": 59.531795576098375, - "activation_energy_ref": 60.132232645264594, - "activation_energy_abs_error": 0.6004370691662189, - "enthalpy_of_reaction_pred": -16.101847488898784, - "enthalpy_of_reaction_ref": -11.909992584696738, - "enthalpy_of_reaction_abs_error": 4.191854904202046 - }, - "000342": { - "activation_energy_pred": 86.08295388295664, - "activation_energy_ref": 87.00441863917513, - "activation_energy_abs_error": 0.9214647562184837, - "enthalpy_of_reaction_pred": 8.411244807153707, - "enthalpy_of_reaction_ref": 5.028347626590403, - "enthalpy_of_reaction_abs_error": 3.3828971805633046 - }, - "001290": { - "activation_energy_pred": 47.449779942806344, - "activation_energy_ref": 48.47207635972882, - "activation_energy_abs_error": 1.0222964169224724, - "enthalpy_of_reaction_pred": 13.602120116498554, - "enthalpy_of_reaction_ref": 14.838384664966725, - "enthalpy_of_reaction_abs_error": 1.2362645484681707 - }, - "002415": { - "activation_energy_pred": 84.08992800494889, - "activation_energy_ref": 86.3636352296744, - "activation_energy_abs_error": 2.273707224725513, - "enthalpy_of_reaction_pred": 46.3125165887177, - "enthalpy_of_reaction_ref": 44.00761782482732, - "enthalpy_of_reaction_abs_error": 2.304898763890378 - }, - "006889": { - "activation_energy_pred": 91.52154992290889, - "activation_energy_ref": 92.48819969868055, - "activation_energy_abs_error": 0.966649775771657, - "enthalpy_of_reaction_pred": 67.62775945337489, - "enthalpy_of_reaction_ref": 65.45752025418915, - "enthalpy_of_reaction_abs_error": 2.170239199185744 - }, - "011002": { - "activation_energy_pred": 106.70007468864787, - "activation_energy_ref": 105.00180397822987, - "activation_energy_abs_error": 1.6982707104180008, - "enthalpy_of_reaction_pred": -0.6530819261388388, - "enthalpy_of_reaction_ref": -0.9038944201020058, - "enthalpy_of_reaction_abs_error": 0.25081249396316707 - }, - "007167": { - "activation_energy_pred": 83.36928587956936, - "activation_energy_ref": 70.3590879420226, - "activation_energy_abs_error": 13.010197937546764, - "enthalpy_of_reaction_pred": 30.13184886734234, - "enthalpy_of_reaction_ref": 31.796026376687223, - "enthalpy_of_reaction_abs_error": 1.6641775093448814 - }, - "008913": { - "activation_energy_pred": 104.56066837892286, - "activation_energy_ref": 107.14326187007828, - "activation_energy_abs_error": 2.5825934911554214, - "enthalpy_of_reaction_pred": 59.38541514435201, - "enthalpy_of_reaction_ref": 52.479726463061525, - "enthalpy_of_reaction_abs_error": 6.905688681290485 - }, - "005254": { - "activation_energy_pred": 78.41487126759603, - "activation_energy_ref": 78.52135807849118, - "activation_energy_abs_error": 0.10648681089514866, - "enthalpy_of_reaction_pred": 52.47175475402037, - "enthalpy_of_reaction_ref": 43.799521132634254, - "enthalpy_of_reaction_abs_error": 8.672233621386113 - }, - "004386": { - "activation_energy_pred": 111.23786807191209, - "activation_energy_ref": 111.55159997576266, - "activation_energy_abs_error": 0.3137319038505666, - "enthalpy_of_reaction_pred": 95.28240101473057, - "enthalpy_of_reaction_ref": 94.34446207506699, - "enthalpy_of_reaction_abs_error": 0.9379389396635816 - }, - "000726": { - "activation_energy_pred": 67.10979792574653, - "activation_energy_ref": 69.9812253449345, - "activation_energy_abs_error": 2.8714274191879667, - "enthalpy_of_reaction_pred": 11.519013972836547, - "enthalpy_of_reaction_ref": 13.245337340165861, - "enthalpy_of_reaction_abs_error": 1.7263233673293144 - }, - "009499": { - "activation_energy_pred": 86.02665371689363, - "activation_energy_ref": 86.93783492909279, - "activation_energy_abs_error": 0.9111812121991534, - "enthalpy_of_reaction_pred": 67.89800025036675, - "enthalpy_of_reaction_ref": 69.34681787074078, - "enthalpy_of_reaction_abs_error": 1.4488176203740295 - }, - "002071": { - "activation_energy_pred": 66.41167586678057, - "activation_energy_ref": 67.19270832152688, - "activation_energy_abs_error": 0.7810324547463097, - "enthalpy_of_reaction_pred": 59.53179557606927, - "enthalpy_of_reaction_ref": 58.54821223215549, - "enthalpy_of_reaction_abs_error": 0.9835833439137787 - }, - "007503": { - "activation_energy_pred": 86.88241624078364, - "activation_energy_ref": 88.01008524029749, - "activation_energy_abs_error": 1.127668999513844, - "enthalpy_of_reaction_pred": 23.781190137466183, - "enthalpy_of_reaction_ref": 26.10529859882081, - "enthalpy_of_reaction_abs_error": 2.3241084613546263 - }, - "011466": { - "activation_energy_pred": 86.76981590871583, - "activation_energy_ref": 91.40194011342828, - "activation_energy_abs_error": 4.632124204712454, - "enthalpy_of_reaction_pred": 70.17252695860225, - "enthalpy_of_reaction_ref": 70.69396752220928, - "enthalpy_of_reaction_abs_error": 0.5214405636070296 - }, - "008779": { - "activation_energy_pred": 95.0797204169503, - "activation_energy_ref": 96.10977015685057, - "activation_energy_abs_error": 1.030049739900278, - "enthalpy_of_reaction_pred": 12.543676994828274, - "enthalpy_of_reaction_ref": 13.235885039786808, - "enthalpy_of_reaction_abs_error": 0.6922080449585337 - }, - "003391": { - "activation_energy_pred": 71.76019164107856, - "activation_energy_ref": 74.78153315043892, - "activation_energy_abs_error": 3.0213415093603544, - "enthalpy_of_reaction_pred": 26.055716845672578, - "enthalpy_of_reaction_ref": 31.42537072559935, - "enthalpy_of_reaction_abs_error": 5.369653879926773 - }, - "002243": { - "activation_energy_pred": 70.73552861905773, - "activation_energy_ref": 70.61798422259744, - "activation_energy_abs_error": 0.11754439646028914, - "enthalpy_of_reaction_pred": 7.8820232463185675, - "enthalpy_of_reaction_ref": 8.603682309912983, - "enthalpy_of_reaction_abs_error": 0.7216590635944158 - }, - "010786": { - "activation_energy_pred": 96.70116519904695, - "activation_energy_ref": 97.9016902242438, - "activation_energy_abs_error": 1.2005250251968391, - "enthalpy_of_reaction_pred": 73.52801685486338, - "enthalpy_of_reaction_ref": 72.57354940491496, - "enthalpy_of_reaction_abs_error": 0.9544674499484245 - }, - "007731": { - "activation_energy_pred": 82.44596315643867, - "activation_energy_ref": 86.72693716021604, - "activation_energy_abs_error": 4.280974003777374, - "enthalpy_of_reaction_pred": 24.952233591204276, - "enthalpy_of_reaction_ref": 25.634483591478784, - "enthalpy_of_reaction_abs_error": 0.6822500002745073 - }, - "011654": { - "activation_energy_pred": 85.21593132585986, - "activation_energy_ref": 87.68609972615377, - "activation_energy_abs_error": 2.4701684002939146, - "enthalpy_of_reaction_pred": 10.629471349326195, - "enthalpy_of_reaction_ref": 12.129838701104745, - "enthalpy_of_reaction_abs_error": 1.50036735177855 - }, - "005066": { - "activation_energy_pred": 89.4271837460401, - "activation_energy_ref": 90.64022458856925, - "activation_energy_abs_error": 1.2130408425291535, - "enthalpy_of_reaction_pred": 25.74043591582449, - "enthalpy_of_reaction_ref": 25.752988876833115, - "enthalpy_of_reaction_abs_error": 0.012552961008623242 - }, - "004988": { - "activation_energy_pred": 98.67167101064115, - "activation_energy_ref": 99.97205863709678, - "activation_energy_abs_error": 1.300387626455631, - "enthalpy_of_reaction_pred": 91.43146965722553, - "enthalpy_of_reaction_ref": 91.37467915762682, - "enthalpy_of_reaction_abs_error": 0.05679049959871918 - }, - "000514": { - "activation_energy_pred": 95.66524214381934, - "activation_energy_ref": 96.24763122224249, - "activation_energy_abs_error": 0.582389078423148, - "enthalpy_of_reaction_pred": 76.45562548920861, - "enthalpy_of_reaction_ref": 71.52911872116965, - "enthalpy_of_reaction_abs_error": 4.926506768038962 - }, - "004372": { - "activation_energy_pred": 87.44541790123913, - "activation_energy_ref": 91.02509351685876, - "activation_energy_abs_error": 3.579675615619635, - "enthalpy_of_reaction_pred": 69.47440489963628, - "enthalpy_of_reaction_ref": 68.55206127488054, - "enthalpy_of_reaction_abs_error": 0.9223436247557402 - }, - "001600": { - "activation_energy_pred": 71.63633127577486, - "activation_energy_ref": 73.25439019396435, - "activation_energy_abs_error": 1.6180589181894902, - "enthalpy_of_reaction_pred": 39.410116231563734, - "enthalpy_of_reaction_ref": 40.37856186911813, - "enthalpy_of_reaction_abs_error": 0.9684456375543959 - }, - "003157": { - "activation_energy_pred": 97.55692772293696, - "activation_energy_ref": 101.05400409482536, - "activation_energy_abs_error": 3.4970763718883973, - "enthalpy_of_reaction_pred": 31.550613051687833, - "enthalpy_of_reaction_ref": 32.2117104116478, - "enthalpy_of_reaction_abs_error": 0.6610973599599674 - }, - "002085": { - "activation_energy_pred": 94.24647795947385, - "activation_energy_ref": 96.31729223867296, - "activation_energy_abs_error": 2.070814279199112, - "enthalpy_of_reaction_pred": 22.475026285188505, - "enthalpy_of_reaction_ref": 22.920234570716275, - "enthalpy_of_reaction_abs_error": 0.4452082855277695 - }, - "010540": { - "activation_energy_pred": 74.67654024221702, - "activation_energy_ref": 77.28418567060726, - "activation_energy_abs_error": 2.607645428390242, - "enthalpy_of_reaction_pred": 70.73552861905773, - "enthalpy_of_reaction_ref": 38.41440991021227, - "enthalpy_of_reaction_abs_error": 32.32111870884546 - }, - "011492": { - "activation_energy_pred": 70.53284802127746, - "activation_energy_ref": 72.98299423893332, - "activation_energy_abs_error": 2.450146217655856, - "enthalpy_of_reaction_pred": 35.896985870349454, - "enthalpy_of_reaction_ref": 40.524210766045144, - "enthalpy_of_reaction_abs_error": 4.62722489569569 - }, - "006425": { - "activation_energy_pred": 97.48936752369627, - "activation_energy_ref": 97.29720271436963, - "activation_energy_abs_error": 0.19216480932664126, - "enthalpy_of_reaction_pred": 19.209616654581623, - "enthalpy_of_reaction_ref": 19.429783153551398, - "enthalpy_of_reaction_abs_error": 0.2201664989697747 - }, - "003365": { - "activation_energy_pred": 51.61599223013036, - "activation_energy_ref": 42.22987062315224, - "activation_energy_abs_error": 9.386121606978122, - "enthalpy_of_reaction_pred": 14.39032244111877, - "enthalpy_of_reaction_ref": 13.097630714270053, - "enthalpy_of_reaction_abs_error": 1.292691726848716 - }, - "010772": { - "activation_energy_pred": 74.65402017580345, - "activation_energy_ref": 74.99101293625426, - "activation_energy_abs_error": 0.33699276045081206, - "enthalpy_of_reaction_pred": 38.89215470396448, - "enthalpy_of_reaction_ref": 41.81664404069306, - "enthalpy_of_reaction_abs_error": 2.924489336728584 - }, - "006617": { - "activation_energy_pred": 87.24273730348796, - "activation_energy_ref": 87.73081008830923, - "activation_energy_abs_error": 0.48807278482127003, - "enthalpy_of_reaction_pred": 26.86643923673546, - "enthalpy_of_reaction_ref": 27.257370684994385, - "enthalpy_of_reaction_abs_error": 0.39093144825892523 - }, - "005092": { - "activation_energy_pred": 73.11139562615426, - "activation_energy_ref": 75.96217781267478, - "activation_energy_abs_error": 2.8507821865205187, - "enthalpy_of_reaction_pred": 67.0647577928903, - "enthalpy_of_reaction_ref": 70.91807417682139, - "enthalpy_of_reaction_abs_error": 3.8533163839310873 - }, - "004140": { - "activation_energy_pred": 95.0121602176805, - "activation_energy_ref": 97.40499848415493, - "activation_energy_abs_error": 2.3928382664744277, - "enthalpy_of_reaction_pred": 9.368347629904747, - "enthalpy_of_reaction_ref": 8.568580372520955, - "enthalpy_of_reaction_abs_error": 0.7997672573837917 - }, - "001432": { - "activation_energy_pred": 81.04971903850674, - "activation_energy_ref": 81.39961077310727, - "activation_energy_abs_error": 0.3498917346005328, - "enthalpy_of_reaction_pred": 24.366711864306126, - "enthalpy_of_reaction_ref": 23.48255570445326, - "enthalpy_of_reaction_abs_error": 0.8841561598528642 - }, - "003701": { - "activation_energy_pred": 100.46201629086863, - "activation_energy_ref": 110.08093889401061, - "activation_energy_abs_error": 9.618922603141982, - "enthalpy_of_reaction_pred": 66.77199692948489, - "enthalpy_of_reaction_ref": 67.48913280488341, - "enthalpy_of_reaction_abs_error": 0.717135875398526 - }, - "006273": { - "activation_energy_pred": 62.96610570480698, - "activation_energy_ref": 63.26520811789669, - "activation_energy_abs_error": 0.2991024130897131, - "enthalpy_of_reaction_pred": -4.796774147049291, - "enthalpy_of_reaction_ref": -3.076417292788392, - "enthalpy_of_reaction_abs_error": 1.7203568542608991 - }, - "010316": { - "activation_energy_pred": 68.39344171158154, - "activation_energy_ref": 69.92870901626884, - "activation_energy_abs_error": 1.535267304687295, - "enthalpy_of_reaction_pred": 36.57258786287275, - "enthalpy_of_reaction_ref": 38.48926388117252, - "enthalpy_of_reaction_abs_error": 1.9166760182997677 - }, - "004524": { - "activation_energy_pred": 65.533393276477, - "activation_energy_ref": 68.3936079221312, - "activation_energy_abs_error": 2.860214645654196, - "enthalpy_of_reaction_pred": 38.892154703935375, - "enthalpy_of_reaction_ref": 34.123004990426125, - "enthalpy_of_reaction_abs_error": 4.76914971350925 - }, - "000184": { - "activation_energy_pred": 106.89149525319226, - "activation_energy_ref": 108.23254178377101, - "activation_energy_abs_error": 1.3410465305787511, - "enthalpy_of_reaction_pred": 83.26794558067922, - "enthalpy_of_reaction_ref": 85.35536785286968, - "enthalpy_of_reaction_abs_error": 2.0874222721904516 - }, - "001056": { - "activation_energy_pred": 72.537133932492, - "activation_energy_ref": 72.40317048606812, - "activation_energy_abs_error": 0.13396344642387703, - "enthalpy_of_reaction_pred": 27.29432049865136, - "enthalpy_of_reaction_ref": 28.699110797431786, - "enthalpy_of_reaction_abs_error": 1.4047902987804264 - }, - "004716": { - "activation_energy_pred": 101.5880196117796, - "activation_energy_ref": 116.69302731545758, - "activation_energy_abs_error": 15.105007703677984, - "enthalpy_of_reaction_pred": 67.92052031680942, - "enthalpy_of_reaction_ref": 69.58226104825735, - "enthalpy_of_reaction_abs_error": 1.661740731447935 - }, - "001264": { - "activation_energy_pred": 122.97082267570659, - "activation_energy_ref": 124.31769586069277, - "activation_energy_abs_error": 1.3468731849861797, - "enthalpy_of_reaction_pred": 59.64439590816619, - "enthalpy_of_reaction_ref": 50.44081754627405, - "enthalpy_of_reaction_abs_error": 9.203578361892141 - }, - "009009": { - "activation_energy_pred": 51.54843203088967, - "activation_energy_ref": 53.76556593118585, - "activation_energy_abs_error": 2.217133900296176, - "enthalpy_of_reaction_pred": -3.3780099627038, - "enthalpy_of_reaction_ref": -4.015570025629131, - "enthalpy_of_reaction_abs_error": 0.6375600629253313 - }, - "003533": { - "activation_energy_pred": 144.4549660384946, - "activation_energy_ref": 148.5417382561136, - "activation_energy_abs_error": 4.086772217619, - "enthalpy_of_reaction_pred": 88.21110015944578, - "enthalpy_of_reaction_ref": 91.36692351731472, - "enthalpy_of_reaction_abs_error": 3.1558233578689396 - }, - "010918": { - "activation_energy_pred": 115.21265979466261, - "activation_energy_ref": 117.26497337745968, - "activation_energy_abs_error": 2.052313582797069, - "enthalpy_of_reaction_pred": 22.22730555461021, - "enthalpy_of_reaction_ref": 22.441315216070507, - "enthalpy_of_reaction_abs_error": 0.21400966146029532 - }, - "009835": { - "activation_energy_pred": 91.2062689930608, - "activation_energy_ref": 95.84207688408787, - "activation_energy_abs_error": 4.635807891027071, - "enthalpy_of_reaction_pred": -34.545781885273755, - "enthalpy_of_reaction_ref": -34.77613069509971, - "enthalpy_of_reaction_abs_error": 0.23034880982595496 - }, - "006041": { - "activation_energy_pred": 101.49793934609625, - "activation_energy_ref": 111.84832415761775, - "activation_energy_abs_error": 10.350384811521508, - "enthalpy_of_reaction_pred": 54.948962060007034, - "enthalpy_of_reaction_ref": 55.233892991556786, - "enthalpy_of_reaction_abs_error": 0.28493093154975213 - }, - "007193": { - "activation_energy_pred": 88.52638108929386, - "activation_energy_ref": 89.54485946471686, - "activation_energy_abs_error": 1.0184783754230011, - "enthalpy_of_reaction_pred": 69.69960556380101, - "enthalpy_of_reaction_ref": 64.50462506432086, - "enthalpy_of_reaction_abs_error": 5.1949804994801525 - }, - "010124": { - "activation_energy_pred": 90.44058673485415, - "activation_energy_ref": 96.28772104397649, - "activation_energy_abs_error": 5.847134309122339, - "enthalpy_of_reaction_pred": 19.029456123244017, - "enthalpy_of_reaction_ref": 20.24372685479466, - "enthalpy_of_reaction_abs_error": 1.2142707315506414 - }, - "011056": { - "activation_energy_pred": 120.09951420739526, - "activation_energy_ref": 122.20347658536048, - "activation_energy_abs_error": 2.1039623779652175, - "enthalpy_of_reaction_pred": 39.74791722782538, - "enthalpy_of_reaction_ref": 37.951342260086676, - "enthalpy_of_reaction_abs_error": 1.7965749677387066 - }, - "009895": { - "activation_energy_pred": 76.74838635267224, - "activation_energy_ref": 80.16179466605536, - "activation_energy_abs_error": 3.4134083133831155, - "enthalpy_of_reaction_pred": 54.881401860766346, - "enthalpy_of_reaction_ref": 52.31178115136572, - "enthalpy_of_reaction_abs_error": 2.569620709400624 - }, - "008947": { - "activation_energy_pred": 84.22504840345937, - "activation_energy_ref": 86.78197124510189, - "activation_energy_abs_error": 2.5569228416425176, - "enthalpy_of_reaction_pred": 79.31567392431316, - "enthalpy_of_reaction_ref": 77.67511947778985, - "enthalpy_of_reaction_abs_error": 1.6405544465233106 - }, - "010184": { - "activation_energy_pred": 98.8180514423293, - "activation_energy_ref": 101.66189985949313, - "activation_energy_abs_error": 2.8438484171638265, - "enthalpy_of_reaction_pred": 60.53393853167654, - "enthalpy_of_reaction_ref": 60.93231641984312, - "enthalpy_of_reaction_abs_error": 0.3983778881665785 - }, - "007133": { - "activation_energy_pred": 102.60142260059365, - "activation_energy_ref": 112.14766335944296, - "activation_energy_abs_error": 9.546240758849308, - "enthalpy_of_reaction_pred": 18.08361333369976, - "enthalpy_of_reaction_ref": 20.316597456578165, - "enthalpy_of_reaction_abs_error": 2.232984122878406 - }, - "002441": { - "activation_energy_pred": 100.84485741998651, - "activation_energy_ref": 109.58166758809239, - "activation_energy_abs_error": 8.736810168105876, - "enthalpy_of_reaction_pred": 59.49801547644893, - "enthalpy_of_reaction_ref": 60.09879724748316, - "enthalpy_of_reaction_abs_error": 0.6007817710342351 - }, - "003593": { - "activation_energy_pred": 72.55965399890556, - "activation_energy_ref": 75.54292124087806, - "activation_energy_abs_error": 2.9832672419724986, - "enthalpy_of_reaction_pred": 20.729721137788147, - "enthalpy_of_reaction_ref": 19.593297997518675, - "enthalpy_of_reaction_abs_error": 1.1364231402694713 - }, - "000316": { - "activation_energy_pred": 77.78430940789985, - "activation_energy_ref": 79.39735938969534, - "activation_energy_abs_error": 1.6130499817954842, - "enthalpy_of_reaction_pred": 71.88405200638226, - "enthalpy_of_reaction_ref": 65.86488652584376, - "enthalpy_of_reaction_abs_error": 6.019165480538504 - }, - "005664": { - "activation_energy_pred": 110.22446508306894, - "activation_energy_ref": 112.11070411957917, - "activation_energy_abs_error": 1.8862390365102328, - "enthalpy_of_reaction_pred": 46.72913781742682, - "enthalpy_of_reaction_ref": 46.89793369840481, - "enthalpy_of_reaction_abs_error": 0.1687958809779957 - }, - "000124": { - "activation_energy_pred": 83.12156514896196, - "activation_energy_ref": 86.83505371279898, - "activation_energy_abs_error": 3.713488563837018, - "enthalpy_of_reaction_pred": 65.66851367498748, - "enthalpy_of_reaction_ref": 65.87956453667721, - "enthalpy_of_reaction_abs_error": 0.21105086168972775 - }, - "000918": { - "activation_energy_pred": 99.09955227255705, - "activation_energy_ref": 101.88094188529067, - "activation_energy_abs_error": 2.7813896127336193, - "enthalpy_of_reaction_pred": 80.5204974777007, - "enthalpy_of_reaction_ref": 76.8457027739496, - "enthalpy_of_reaction_abs_error": 3.674794703751104 - }, - "004584": { - "activation_energy_pred": 69.32802446791902, - "activation_energy_ref": 72.24176332075149, - "activation_energy_abs_error": 2.9137388528324664, - "enthalpy_of_reaction_pred": 10.05520965566393, - "enthalpy_of_reaction_ref": 11.068234903446864, - "enthalpy_of_reaction_abs_error": 1.0130252477829345 - }, - "005456": { - "activation_energy_pred": 100.86737748640007, - "activation_energy_ref": 103.83865007513668, - "activation_energy_abs_error": 2.9712725887366105, - "enthalpy_of_reaction_pred": 43.328607788309455, - "enthalpy_of_reaction_ref": 39.26401622866979, - "enthalpy_of_reaction_abs_error": 4.064591559639666 - }, - "011264": { - "activation_energy_pred": 52.80955575031112, - "activation_energy_ref": 53.485842298163334, - "activation_energy_abs_error": 0.6762865478522144, - "enthalpy_of_reaction_pred": 18.286293931450928, - "enthalpy_of_reaction_ref": 17.525750114087714, - "enthalpy_of_reaction_abs_error": 0.7605438173632137 - }, - "007301": { - "activation_energy_pred": 93.70599636546103, - "activation_energy_ref": 87.71506957849488, - "activation_energy_abs_error": 5.990926786966156, - "enthalpy_of_reaction_pred": 63.32642676751129, - "enthalpy_of_reaction_ref": 60.967720879561966, - "enthalpy_of_reaction_abs_error": 2.358705887949327 - }, - "002673": { - "activation_energy_pred": 96.3070640367223, - "activation_energy_ref": 99.84518940380076, - "activation_energy_abs_error": 3.5381253670784645, - "enthalpy_of_reaction_pred": 68.43848184440867, - "enthalpy_of_reaction_ref": 70.44190588637139, - "enthalpy_of_reaction_abs_error": 2.0034240419627167 - }, - "008349": { - "activation_energy_pred": 63.48406723246444, - "activation_energy_ref": 70.10348683909979, - "activation_energy_abs_error": 6.619419606635347, - "enthalpy_of_reaction_pred": 18.939375857589766, - "enthalpy_of_reaction_ref": 7.488870479952311, - "enthalpy_of_reaction_abs_error": 11.450505377637455 - }, - "001492": { - "activation_energy_pred": 117.75742729991907, - "activation_energy_ref": 120.56753748346819, - "activation_energy_abs_error": 2.8101101835491136, - "enthalpy_of_reaction_pred": 54.19453983500716, - "enthalpy_of_reaction_ref": 51.94635554056731, - "enthalpy_of_reaction_abs_error": 2.2481842944398522 - }, - "000540": { - "activation_energy_pred": 59.92589673839393, - "activation_energy_ref": 60.280773168517044, - "activation_energy_abs_error": 0.3548764301231131, - "enthalpy_of_reaction_pred": 29.073405745701166, - "enthalpy_of_reaction_ref": 32.29868999874452, - "enthalpy_of_reaction_abs_error": 3.2252842530433554 - }, - "005032": { - "activation_energy_pred": 48.204202167806216, - "activation_energy_ref": 50.27116082800785, - "activation_energy_abs_error": 2.066958660201635, - "enthalpy_of_reaction_pred": 16.07932742248522, - "enthalpy_of_reaction_ref": 17.413900005776668, - "enthalpy_of_reaction_abs_error": 1.3345725832914468 - }, - "007765": { - "activation_energy_pred": 128.16169798505143, - "activation_energy_ref": 146.03339378605597, - "activation_energy_abs_error": 17.871695801004535, - "enthalpy_of_reaction_pred": 113.59121501259506, - "enthalpy_of_reaction_ref": 106.44541268833564, - "enthalpy_of_reaction_abs_error": 7.145802324259421 - }, - "011600": { - "activation_energy_pred": 40.31091888828087, - "activation_energy_ref": 40.847003008122556, - "activation_energy_abs_error": 0.5360841198416892, - "enthalpy_of_reaction_pred": 26.68627870536875, - "enthalpy_of_reaction_ref": 25.08818277399405, - "enthalpy_of_reaction_abs_error": 1.5980959313747007 - }, - "002217": { - "activation_energy_pred": 86.85989617437008, - "activation_energy_ref": 88.7194170919829, - "activation_energy_abs_error": 1.8595209176128265, - "enthalpy_of_reaction_pred": 8.017143644799944, - "enthalpy_of_reaction_ref": 6.272335853864206, - "enthalpy_of_reaction_abs_error": 1.744807790935738 - }, - "007557": { - "activation_energy_pred": 81.77036116391537, - "activation_energy_ref": 85.86135740045574, - "activation_energy_abs_error": 4.090996236540377, - "enthalpy_of_reaction_pred": 28.656784516962944, - "enthalpy_of_reaction_ref": 20.07641043307376, - "enthalpy_of_reaction_abs_error": 8.580374083889183 - }, - "006485": { - "activation_energy_pred": 80.86955850716913, - "activation_energy_ref": 82.04798083461355, - "activation_energy_abs_error": 1.178422327444423, - "enthalpy_of_reaction_pred": 74.0684984489344, - "enthalpy_of_reaction_ref": 72.97717044915771, - "enthalpy_of_reaction_abs_error": 1.091327999776695 - }, - "011432": { - "activation_energy_pred": 90.82342786394292, - "activation_energy_ref": 91.82192566295271, - "activation_energy_abs_error": 0.9984977990097832, - "enthalpy_of_reaction_pred": 72.7172944638296, - "enthalpy_of_reaction_ref": 74.77585588415968, - "enthalpy_of_reaction_abs_error": 2.0585614203300793 - }, - "002819": { - "activation_energy_pred": 108.37781963677844, - "activation_energy_ref": 110.03259293030715, - "activation_energy_abs_error": 1.6547732935287058, - "enthalpy_of_reaction_pred": 34.19672085577622, - "enthalpy_of_reaction_ref": 33.826739329786506, - "enthalpy_of_reaction_abs_error": 0.369981525989715 - }, - "002025": { - "activation_energy_pred": 84.34890876876307, - "activation_energy_ref": 83.11888959340286, - "activation_energy_abs_error": 1.230019175360212, - "enthalpy_of_reaction_pred": 11.226253109402023, - "enthalpy_of_reaction_ref": 9.577239691687282, - "enthalpy_of_reaction_abs_error": 1.649013417714741 - }, - "000772": { - "activation_energy_pred": 113.76011551072588, - "activation_energy_ref": 117.44804204339744, - "activation_energy_abs_error": 3.687926532671554, - "enthalpy_of_reaction_pred": 30.210669099818915, - "enthalpy_of_reaction_ref": 32.8388618058525, - "enthalpy_of_reaction_abs_error": 2.6281927060335875 - }, - "005200": { - "activation_energy_pred": 54.63368113015895, - "activation_energy_ref": 57.99097160313977, - "activation_energy_abs_error": 3.3572904729808215, - "enthalpy_of_reaction_pred": 46.75165788384038, - "enthalpy_of_reaction_ref": 43.93550324640819, - "enthalpy_of_reaction_abs_error": 2.8161546374321915 - }, - "001466": { - "activation_energy_pred": 96.74620533187408, - "activation_energy_ref": 101.57837960656616, - "activation_energy_abs_error": 4.832174274692079, - "enthalpy_of_reaction_pred": 85.6775926874252, - "enthalpy_of_reaction_ref": 92.51942921249429, - "enthalpy_of_reaction_abs_error": 6.841836525069084 - }, - "004928": { - "activation_energy_pred": 89.47222387886723, - "activation_energy_ref": 91.82236968862708, - "activation_energy_abs_error": 2.3501458097598515, - "enthalpy_of_reaction_pred": 75.32962216832675, - "enthalpy_of_reaction_ref": 76.44583530296222, - "enthalpy_of_reaction_abs_error": 1.1162131346354727 - }, - "004114": { - "activation_energy_pred": 86.28563448070781, - "activation_energy_ref": 87.50455019780202, - "activation_energy_abs_error": 1.2189157170942053, - "enthalpy_of_reaction_pred": 70.40898765600286, - "enthalpy_of_reaction_ref": 40.33763777348213, - "enthalpy_of_reaction_abs_error": 30.071349882520735 - }, - "007791": { - "activation_energy_pred": 132.1702698074514, - "activation_energy_ref": 134.3835921594291, - "activation_energy_abs_error": 2.213322351977695, - "enthalpy_of_reaction_pred": 80.77947824151488, - "enthalpy_of_reaction_ref": 74.18505385349272, - "enthalpy_of_reaction_abs_error": 6.594424388022162 - }, - "010726": { - "activation_energy_pred": 46.81921808311017, - "activation_energy_ref": 47.58144441471086, - "activation_energy_abs_error": 0.7622263316006865, - "enthalpy_of_reaction_pred": 12.94903819038882, - "enthalpy_of_reaction_ref": 13.681277944997419, - "enthalpy_of_reaction_abs_error": 0.7322397546085995 - }, - "006643": { - "activation_energy_pred": 66.83955712872557, - "activation_energy_ref": 74.18230674255756, - "activation_energy_abs_error": 7.342749613831984, - "enthalpy_of_reaction_pred": 20.53830057324376, - "enthalpy_of_reaction_ref": 22.600553520402173, - "enthalpy_of_reaction_abs_error": 2.062252947158413 - }, - "003331": { - "activation_energy_pred": 81.84918139636284, - "activation_energy_ref": 82.21287262262194, - "activation_energy_abs_error": 0.36369122625910677, - "enthalpy_of_reaction_pred": 73.05509546012036, - "enthalpy_of_reaction_ref": 76.76631071747397, - "enthalpy_of_reaction_abs_error": 3.711215257353615 - }, - "010514": { - "activation_energy_pred": 66.05135480410536, - "activation_energy_ref": 61.85251447671908, - "activation_energy_abs_error": 4.198840327386279, - "enthalpy_of_reaction_pred": 33.98278022481827, - "enthalpy_of_reaction_ref": 35.51141150589683, - "enthalpy_of_reaction_abs_error": 1.5286312810785603 - }, - "006471": { - "activation_energy_pred": 66.18647520261584, - "activation_energy_ref": 67.43603308059392, - "activation_energy_abs_error": 1.2495578779780772, - "enthalpy_of_reaction_pred": 28.060002756887116, - "enthalpy_of_reaction_ref": 28.44566004385706, - "enthalpy_of_reaction_abs_error": 0.38565728696994483 - }, - "003103": { - "activation_energy_pred": 51.63851229654392, - "activation_energy_ref": 54.22609543110593, - "activation_energy_abs_error": 2.58758313456201, - "enthalpy_of_reaction_pred": 31.133991822920507, - "enthalpy_of_reaction_ref": 30.097890044067753, - "enthalpy_of_reaction_abs_error": 1.0361017788527533 - }, - "009439": { - "activation_energy_pred": 118.34294902678812, - "activation_energy_ref": 128.15482949503348, - "activation_energy_abs_error": 9.811880468245363, - "enthalpy_of_reaction_pred": -2.1168862433114555, - "enthalpy_of_reaction_ref": -1.8849416919110809, - "enthalpy_of_reaction_abs_error": 0.23194455140037462 - }, - "001654": { - "activation_energy_pred": 67.22239825784345, - "activation_energy_ref": 69.59887178821373, - "activation_energy_abs_error": 2.3764735303702764, - "enthalpy_of_reaction_pred": 58.19185162420035, - "enthalpy_of_reaction_ref": 61.70378419465851, - "enthalpy_of_reaction_abs_error": 3.511932570458157 - }, - "000786": { - "activation_energy_pred": 73.34785632355488, - "activation_energy_ref": 79.11231246846728, - "activation_energy_abs_error": 5.764456144912401, - "enthalpy_of_reaction_pred": 49.40902572116465, - "enthalpy_of_reaction_ref": 48.004490014049225, - "enthalpy_of_reaction_abs_error": 1.4045357071154285 - }, - "004326": { - "activation_energy_pred": 99.89901463041315, - "activation_energy_ref": 101.94818993966328, - "activation_energy_abs_error": 2.0491753092501312, - "enthalpy_of_reaction_pred": 39.680357028584694, - "enthalpy_of_reaction_ref": 38.103133533208165, - "enthalpy_of_reaction_abs_error": 1.5772234953765292 - }, - "006015": { - "activation_energy_pred": 66.4567159996077, - "activation_energy_ref": 68.49828748003347, - "activation_energy_abs_error": 2.041571480425773, - "enthalpy_of_reaction_pred": 63.23634650182794, - "enthalpy_of_reaction_ref": 65.15036548482021, - "enthalpy_of_reaction_abs_error": 1.9140189829922747 - }, - "009861": { - "activation_energy_pred": 69.85724602875416, - "activation_energy_ref": 70.88347914151382, - "activation_energy_abs_error": 1.0262331127596553, - "enthalpy_of_reaction_pred": 30.46964986360399, - "enthalpy_of_reaction_ref": 34.852238680876326, - "enthalpy_of_reaction_abs_error": 4.382588817272335 - }, - "010170": { - "activation_energy_pred": 47.179539145785384, - "activation_energy_ref": 48.626130808494054, - "activation_energy_abs_error": 1.44659166270867, - "enthalpy_of_reaction_pred": 12.138315799325937, - "enthalpy_of_reaction_ref": 14.18477998234448, - "enthalpy_of_reaction_abs_error": 2.046464183018543 - }, - "006829": { - "activation_energy_pred": 77.13122748176102, - "activation_energy_ref": 99.73483609373216, - "activation_energy_abs_error": 22.60360861197114, - "enthalpy_of_reaction_pred": 0.04504013282712549, - "enthalpy_of_reaction_ref": 0.6717880867654458, - "enthalpy_of_reaction_abs_error": 0.6267479539383203 - }, - "003567": { - "activation_energy_pred": 70.5103279548639, - "activation_energy_ref": 73.4369929342065, - "activation_energy_abs_error": 2.926664979342604, - "enthalpy_of_reaction_pred": -0.18016053136670962, - "enthalpy_of_reaction_ref": -0.569486915221205, - "enthalpy_of_reaction_abs_error": 0.38932638385449536 - }, - "001230": { - "activation_energy_pred": 85.53121225570794, - "activation_energy_ref": 87.55353170301532, - "activation_energy_abs_error": 2.022319447307382, - "enthalpy_of_reaction_pred": 81.72532103105914, - "enthalpy_of_reaction_ref": 75.07827879302204, - "enthalpy_of_reaction_abs_error": 6.647042238037102 - }, - "004742": { - "activation_energy_pred": 129.31022137237596, - "activation_energy_ref": 127.13854411616921, - "activation_energy_abs_error": 2.171677256206749, - "enthalpy_of_reaction_pred": 109.80784385435982, - "enthalpy_of_reaction_ref": 101.86708710412495, - "enthalpy_of_reaction_abs_error": 7.940756750234868 - }, - "005690": { - "activation_energy_pred": 54.419740499171894, - "activation_energy_ref": 57.87267609423725, - "activation_energy_abs_error": 3.4529355950653553, - "enthalpy_of_reaction_pred": 45.71573482861277, - "enthalpy_of_reaction_ref": 45.57485938820173, - "enthalpy_of_reaction_abs_error": 0.14087544041103683 - }, - "001002": { - "activation_energy_pred": 55.489443654048955, - "activation_energy_ref": 56.69178293825826, - "activation_energy_abs_error": 1.2023392842093017, - "enthalpy_of_reaction_pred": -15.426245496346382, - "enthalpy_of_reaction_ref": -15.408666132658254, - "enthalpy_of_reaction_abs_error": 0.01757936368812807 - }, - "004570": { - "activation_energy_pred": 84.75426996429451, - "activation_energy_ref": 88.84183370647952, - "activation_energy_abs_error": 4.0875637421850115, - "enthalpy_of_reaction_pred": 46.751657883869484, - "enthalpy_of_reaction_ref": 55.683077371591935, - "enthalpy_of_reaction_abs_error": 8.93141948772245 - }, - "011290": { - "activation_energy_pred": 60.759139195870375, - "activation_energy_ref": 61.003515148186125, - "activation_energy_abs_error": 0.2443759523157496, - "enthalpy_of_reaction_pred": 58.98005394884967, - "enthalpy_of_reaction_ref": 54.312501725478796, - "enthalpy_of_reaction_abs_error": 4.667552223370876 - }, - "006227": { - "activation_energy_pred": 141.29089670674875, - "activation_energy_ref": 146.04828979363083, - "activation_energy_abs_error": 4.757393086882075, - "enthalpy_of_reaction_pred": 95.27114098149468, - "enthalpy_of_reaction_ref": 92.23689935720176, - "enthalpy_of_reaction_abs_error": 3.0342416242929175 - }, - "010342": { - "activation_energy_pred": 108.47915993566858, - "activation_energy_ref": 108.4237889687065, - "activation_energy_abs_error": 0.055370966962073, - "enthalpy_of_reaction_pred": 49.22886518982705, - "enthalpy_of_reaction_ref": 54.302340464957524, - "enthalpy_of_reaction_abs_error": 5.073475275130477 - }, - "002687": { - "activation_energy_pred": 84.67544973181793, - "activation_energy_ref": 85.43456575789605, - "activation_energy_abs_error": 0.759116026078118, - "enthalpy_of_reaction_pred": 0.34906102949753404, - "enthalpy_of_reaction_ref": 0.162204227730399, - "enthalpy_of_reaction_abs_error": 0.18685680176713504 - }, - "003755": { - "activation_energy_pred": 86.64595554338302, - "activation_energy_ref": 91.98589030571748, - "activation_energy_abs_error": 5.339934762334451, - "enthalpy_of_reaction_pred": 29.25356627703877, - "enthalpy_of_reaction_ref": 27.16591777134454, - "enthalpy_of_reaction_abs_error": 2.087648505694233 - }, - "007568": { - "activation_energy_pred": 93.2330749706598, - "activation_energy_ref": 98.86991703871172, - "activation_energy_abs_error": 5.636842068051919, - "enthalpy_of_reaction_pred": 15.561365894856863, - "enthalpy_of_reaction_ref": 15.413756677560741, - "enthalpy_of_reaction_abs_error": 0.14760921729612164 - }, - "002826": { - "activation_energy_pred": 127.53113612532616, - "activation_energy_ref": 130.2408766708104, - "activation_energy_abs_error": 2.7097405454842374, - "enthalpy_of_reaction_pred": 98.68293104381883, - "enthalpy_of_reaction_ref": 96.75386518472806, - "enthalpy_of_reaction_abs_error": 1.9290658590907697 - }, - "008520": { - "activation_energy_pred": 71.70389147504466, - "activation_energy_ref": 69.35713475360535, - "activation_energy_abs_error": 2.3467567214393057, - "enthalpy_of_reaction_pred": 22.02462495682994, - "enthalpy_of_reaction_ref": 21.305304297042312, - "enthalpy_of_reaction_abs_error": 0.7193206597876269 - }, - "006688": { - "activation_energy_pred": 78.8652725959546, - "activation_energy_ref": 79.41814865227207, - "activation_energy_abs_error": 0.5528760563174728, - "enthalpy_of_reaction_pred": 10.742071681394009, - "enthalpy_of_reaction_ref": 10.6659535918443, - "enthalpy_of_reaction_abs_error": 0.07611808954970911 - }, - "008712": { - "activation_energy_pred": 88.77410181987216, - "activation_energy_ref": 88.6974908450211, - "activation_energy_abs_error": 0.07661097485106438, - "enthalpy_of_reaction_pred": 48.95862439280609, - "enthalpy_of_reaction_ref": 49.92303772360901, - "enthalpy_of_reaction_abs_error": 0.9644133308029268 - }, - "002228": { - "activation_energy_pred": 87.01753663929412, - "activation_energy_ref": 87.29713291008375, - "activation_energy_abs_error": 0.2795962707896251, - "enthalpy_of_reaction_pred": 66.17521516940906, - "enthalpy_of_reaction_ref": 68.1349047262047, - "enthalpy_of_reaction_abs_error": 1.959689556795638 - }, - "005831": { - "activation_energy_pred": 74.60898004297633, - "activation_energy_ref": 75.53703582979506, - "activation_energy_abs_error": 0.9280557868187316, - "enthalpy_of_reaction_pred": 49.003664525662316, - "enthalpy_of_reaction_ref": 44.90163650113391, - "enthalpy_of_reaction_abs_error": 4.102028024528408 - }, - "010389": { - "activation_energy_pred": 70.62292828696081, - "activation_energy_ref": 71.73325545221451, - "activation_energy_abs_error": 1.1103271652536932, - "enthalpy_of_reaction_pred": 25.042313856858527, - "enthalpy_of_reaction_ref": 25.80067062168382, - "enthalpy_of_reaction_abs_error": 0.7583567648252938 - }, - "008376": { - "activation_energy_pred": 61.68246191900107, - "activation_energy_ref": 62.41865827253787, - "activation_energy_abs_error": 0.7361963535367977, - "enthalpy_of_reaction_pred": 37.29322998825228, - "enthalpy_of_reaction_ref": 28.089174936787458, - "enthalpy_of_reaction_abs_error": 9.20405505146482 - }, - "000927": { - "activation_energy_pred": 71.26475017989287, - "activation_energy_ref": 74.81203142754384, - "activation_energy_abs_error": 3.5472812476509716, - "enthalpy_of_reaction_pred": 52.40419455477968, - "enthalpy_of_reaction_ref": 54.98637634390616, - "enthalpy_of_reaction_abs_error": 2.58218178912648 - }, - "005469": { - "activation_energy_pred": 87.81699899712112, - "activation_energy_ref": 89.042290847603, - "activation_energy_abs_error": 1.2252918504818808, - "enthalpy_of_reaction_pred": -14.04126141165034, - "enthalpy_of_reaction_ref": -16.1396031974582, - "enthalpy_of_reaction_abs_error": 2.098341785807861 - }, - "000329": { - "activation_energy_pred": 86.31941458032816, - "activation_energy_ref": 89.43814119137824, - "activation_energy_abs_error": 3.1187266110500786, - "enthalpy_of_reaction_pred": 71.05080954890582, - "enthalpy_of_reaction_ref": 65.19019043483422, - "enthalpy_of_reaction_abs_error": 5.860619114071596 - }, - "004789": { - "activation_energy_pred": 122.7794021111331, - "activation_energy_ref": 125.12400521920063, - "activation_energy_abs_error": 2.344603108067531, - "enthalpy_of_reaction_pred": 71.63633127577486, - "enthalpy_of_reaction_ref": 67.62707902328111, - "enthalpy_of_reaction_abs_error": 4.009252252493752 - }, - "011069": { - "activation_energy_pred": 57.448689432407264, - "activation_energy_ref": 59.24377583630849, - "activation_energy_abs_error": 1.795086403901223, - "enthalpy_of_reaction_pred": 9.683628559752833, - "enthalpy_of_reaction_ref": 7.1349314924445935, - "enthalpy_of_reaction_abs_error": 2.5486970673082396 - }, - "008978": { - "activation_energy_pred": 112.26253109390382, - "activation_energy_ref": 116.13793546703528, - "activation_energy_abs_error": 3.8754043731314596, - "enthalpy_of_reaction_pred": 101.74566007670364, - "enthalpy_of_reaction_ref": 94.42847435813746, - "enthalpy_of_reaction_abs_error": 7.317185718566179 - }, - "009096": { - "activation_energy_pred": 126.81049399997573, - "activation_energy_ref": 130.48905891773757, - "activation_energy_abs_error": 3.6785649177618325, - "enthalpy_of_reaction_pred": 38.86963463752181, - "enthalpy_of_reaction_ref": 40.376094250939786, - "enthalpy_of_reaction_abs_error": 1.5064596134179737 - }, - "011855": { - "activation_energy_pred": 93.72851643184549, - "activation_energy_ref": 89.52627345049405, - "activation_energy_abs_error": 4.202242981351446, - "enthalpy_of_reaction_pred": 10.1340298881114, - "enthalpy_of_reaction_ref": 8.069875017361483, - "enthalpy_of_reaction_abs_error": 2.064154870749917 - }, - "010987": { - "activation_energy_pred": 102.44378213566961, - "activation_energy_ref": 106.57490691912244, - "activation_energy_abs_error": 4.131124783452833, - "enthalpy_of_reaction_pred": 55.19668279061443, - "enthalpy_of_reaction_ref": 59.709735426469706, - "enthalpy_of_reaction_abs_error": 4.513052635855274 - }, - "008144": { - "activation_energy_pred": 51.976313292834675, - "activation_energy_ref": 53.93115544694592, - "activation_energy_abs_error": 1.9548421541112475, - "enthalpy_of_reaction_pred": -35.71682533901185, - "enthalpy_of_reaction_ref": -34.918640224961564, - "enthalpy_of_reaction_abs_error": 0.798185114050284 - }, - "007930": { - "activation_energy_pred": 79.81111538552796, - "activation_energy_ref": 85.9526059970085, - "activation_energy_abs_error": 6.141490611480549, - "enthalpy_of_reaction_pred": 80.6443578430044, - "enthalpy_of_reaction_ref": 45.62026948615676, - "enthalpy_of_reaction_abs_error": 35.02408835684764 - }, - "006218": { - "activation_energy_pred": 106.76763488791767, - "activation_energy_ref": 111.81422824322362, - "activation_energy_abs_error": 5.0465933553059585, - "enthalpy_of_reaction_pred": 13.91740104634664, - "enthalpy_of_reaction_ref": 16.348983711272012, - "enthalpy_of_reaction_abs_error": 2.4315826649253722 - }, - "009250": { - "activation_energy_pred": 63.77682809589896, - "activation_energy_ref": 64.5941484492214, - "activation_energy_abs_error": 0.8173203533224296, - "enthalpy_of_reaction_pred": 5.517416272428818, - "enthalpy_of_reaction_ref": 5.41166817539488, - "enthalpy_of_reaction_abs_error": 0.10574809703393839 - }, - "008382": { - "activation_energy_pred": 134.66999717985163, - "activation_energy_ref": 141.28252399884514, - "activation_energy_abs_error": 6.612526818993501, - "enthalpy_of_reaction_pred": 74.84544074034784, - "enthalpy_of_reaction_ref": 67.67115541259409, - "enthalpy_of_reaction_abs_error": 7.174285327753751 - }, - "001801": { - "activation_energy_pred": 81.11727923774743, - "activation_energy_ref": 82.81928872008575, - "activation_energy_abs_error": 1.702009482338326, - "enthalpy_of_reaction_pred": 70.82560888471198, - "enthalpy_of_reaction_ref": 68.01367705388111, - "enthalpy_of_reaction_abs_error": 2.811931830830872 - }, - "006816": { - "activation_energy_pred": 111.8459098651656, - "activation_energy_ref": 112.63865342317149, - "activation_energy_abs_error": 0.7927435580058955, - "enthalpy_of_reaction_pred": 36.00958620241727, - "enthalpy_of_reaction_ref": 34.40575924309087, - "enthalpy_of_reaction_abs_error": 1.6038269593263976 - }, - "009062": { - "activation_energy_pred": 186.1058288786444, - "activation_energy_ref": 203.7290415574389, - "activation_energy_abs_error": 17.623212678794516, - "enthalpy_of_reaction_pred": 163.4956821949454, - "enthalpy_of_reaction_ref": 176.72487808961887, - "enthalpy_of_reaction_abs_error": 13.229195894673467 - }, - "010973": { - "activation_energy_pred": 89.87758507436956, - "activation_energy_ref": 92.58068040999933, - "activation_energy_abs_error": 2.7030953356297687, - "enthalpy_of_reaction_pred": 75.44222250042367, - "enthalpy_of_reaction_ref": 77.06442891148617, - "enthalpy_of_reaction_abs_error": 1.622206411062507 - }, - "003558": { - "activation_energy_pred": 71.74893160784268, - "activation_energy_ref": 74.94901542289881, - "activation_energy_abs_error": 3.200083815056132, - "enthalpy_of_reaction_pred": 63.810608195490204, - "enthalpy_of_reaction_ref": 68.57009853204363, - "enthalpy_of_reaction_abs_error": 4.7594903365534265 - }, - "004319": { - "activation_energy_pred": 113.20837388347718, - "activation_energy_ref": 116.46885276431567, - "activation_energy_abs_error": 3.260478880838491, - "enthalpy_of_reaction_pred": 78.82023246312747, - "enthalpy_of_reaction_ref": 80.57841852187994, - "enthalpy_of_reaction_abs_error": 1.7581860587524716 - }, - "003900": { - "activation_energy_pred": 104.2228673826612, - "activation_energy_ref": 107.10233212684398, - "activation_energy_abs_error": 2.879464744182769, - "enthalpy_of_reaction_pred": 75.9714440612297, - "enthalpy_of_reaction_ref": 75.33212017122423, - "enthalpy_of_reaction_abs_error": 0.6393238900054712 - }, - "009406": { - "activation_energy_pred": 85.57625238853507, - "activation_energy_ref": 87.53369499975815, - "activation_energy_abs_error": 1.9574426112230867, - "enthalpy_of_reaction_pred": 16.056807356042555, - "enthalpy_of_reaction_ref": 15.387465600360883, - "enthalpy_of_reaction_abs_error": 0.6693417556816712 - }, - "010719": { - "activation_energy_pred": 67.8079199847125, - "activation_energy_ref": 72.87269809492864, - "activation_energy_abs_error": 5.064778110216139, - "enthalpy_of_reaction_pred": 23.96135066880379, - "enthalpy_of_reaction_ref": 23.178077576623764, - "enthalpy_of_reaction_abs_error": 0.7832730921800248 - }, - "009634": { - "activation_energy_pred": 74.58645997653366, - "activation_energy_ref": 78.26155705476413, - "activation_energy_abs_error": 3.675097078230465, - "enthalpy_of_reaction_pred": 66.27655546827009, - "enthalpy_of_reaction_ref": 70.21626472022035, - "enthalpy_of_reaction_abs_error": 3.939709251950262 - }, - "001459": { - "activation_energy_pred": 68.6636825086025, - "activation_energy_ref": 71.57229036738863, - "activation_energy_abs_error": 2.9086078587861266, - "enthalpy_of_reaction_pred": 59.824556439503795, - "enthalpy_of_reaction_ref": 60.60496902381419, - "enthalpy_of_reaction_abs_error": 0.7804125843103975 - }, - "004917": { - "activation_energy_pred": 88.97678241765243, - "activation_energy_ref": 91.82288851344492, - "activation_energy_abs_error": 2.846106095792493, - "enthalpy_of_reaction_pred": 60.015977004077286, - "enthalpy_of_reaction_ref": 58.490038717514835, - "enthalpy_of_reaction_abs_error": 1.5259382865624502 - }, - "001005": { - "activation_energy_pred": 52.674435351771535, - "activation_energy_ref": 53.10657721746247, - "activation_energy_abs_error": 0.43214186569093727, - "enthalpy_of_reaction_pred": 7.882023246289464, - "enthalpy_of_reaction_ref": 7.817946350725833, - "enthalpy_of_reaction_abs_error": 0.06407689556363039 - }, - "004577": { - "activation_energy_pred": 39.950597825605655, - "activation_energy_ref": 40.078951081086416, - "activation_energy_abs_error": 0.1283532554807607, - "enthalpy_of_reaction_pred": 1.0471830884634983, - "enthalpy_of_reaction_ref": 4.479816075734561, - "enthalpy_of_reaction_abs_error": 3.432632987271063 - }, - "001839": { - "activation_energy_pred": 76.72586628625868, - "activation_energy_ref": 76.74592255894095, - "activation_energy_abs_error": 0.020056272682268173, - "enthalpy_of_reaction_pred": 5.742616936593549, - "enthalpy_of_reaction_ref": 6.022146329720272, - "enthalpy_of_reaction_abs_error": 0.2795293931267224 - }, - "006220": { - "activation_energy_pred": 95.89044280801318, - "activation_energy_ref": 100.3055612105527, - "activation_energy_abs_error": 4.41511840253952, - "enthalpy_of_reaction_pred": 83.03148488330771, - "enthalpy_of_reaction_ref": 86.89708590859664, - "enthalpy_of_reaction_abs_error": 3.8656010252889246 - }, - "011297": { - "activation_energy_pred": 70.46528782203677, - "activation_energy_ref": 72.63530687705497, - "activation_energy_abs_error": 2.1700190550182015, - "enthalpy_of_reaction_pred": 66.8845972615527, - "enthalpy_of_reaction_ref": 67.6645687596465, - "enthalpy_of_reaction_abs_error": 0.7799714980938006 - }, - "010345": { - "activation_energy_pred": 48.598303330130875, - "activation_energy_ref": 49.26672144711483, - "activation_energy_abs_error": 0.6684181169839576, - "enthalpy_of_reaction_pred": 14.750643503823085, - "enthalpy_of_reaction_ref": 15.775156501476886, - "enthalpy_of_reaction_abs_error": 1.024512997653801 - }, - "009268": { - "activation_energy_pred": 84.31512866911362, - "activation_energy_ref": 92.60101886984194, - "activation_energy_abs_error": 8.285890200728318, - "enthalpy_of_reaction_pred": -16.507208684430225, - "enthalpy_of_reaction_ref": -16.3569079634035, - "enthalpy_of_reaction_abs_error": 0.1503007210267242 - }, - "002680": { - "activation_energy_pred": 119.85179347678786, - "activation_energy_ref": 123.87390806191252, - "activation_energy_abs_error": 4.022114585124655, - "enthalpy_of_reaction_pred": 69.50818499928573, - "enthalpy_of_reaction_ref": 70.30479889913113, - "enthalpy_of_reaction_abs_error": 0.7966138998453971 - }, - "003752": { - "activation_energy_pred": 124.50218719211989, - "activation_energy_ref": 127.78021494965651, - "activation_energy_abs_error": 3.27802775753662, - "enthalpy_of_reaction_pred": 70.0148864936782, - "enthalpy_of_reaction_ref": 69.2682212452055, - "enthalpy_of_reaction_abs_error": 0.7466652484727092 - }, - "009866": { - "activation_energy_pred": 125.86465121040237, - "activation_energy_ref": 127.40935441674083, - "activation_energy_abs_error": 1.544703206338454, - "enthalpy_of_reaction_pred": 38.37419317633612, - "enthalpy_of_reaction_ref": 39.365172697464004, - "enthalpy_of_reaction_abs_error": 0.9909795211278833 - }, - "006012": { - "activation_energy_pred": 95.14728061619098, - "activation_energy_ref": 94.65559927042341, - "activation_energy_abs_error": 0.4916813457675744, - "enthalpy_of_reaction_pred": 41.97740380320465, - "enthalpy_of_reaction_ref": 37.50311470642919, - "enthalpy_of_reaction_abs_error": 4.474289096775465 - }, - "010177": { - "activation_energy_pred": 97.21912672667531, - "activation_energy_ref": 99.34232604553108, - "activation_energy_abs_error": 2.123199318855768, - "enthalpy_of_reaction_pred": 18.950635890767444, - "enthalpy_of_reaction_ref": 20.97137426410336, - "enthalpy_of_reaction_abs_error": 2.0207383733359165 - }, - "011899": { - "activation_energy_pred": 76.29798502431368, - "activation_energy_ref": 79.73800760152517, - "activation_energy_abs_error": 3.4400225772114936, - "enthalpy_of_reaction_pred": 26.88895930311992, - "enthalpy_of_reaction_ref": 28.50960074691102, - "enthalpy_of_reaction_abs_error": 1.6206414437911008 - }, - "008188": { - "activation_energy_pred": 73.68565731981653, - "activation_energy_ref": 76.89664374018321, - "activation_energy_abs_error": 3.2109864203666802, - "enthalpy_of_reaction_pred": -13.241799053794239, - "enthalpy_of_reaction_ref": -14.920492080360418, - "enthalpy_of_reaction_abs_error": 1.6786930265661795 - }, - "003560": { - "activation_energy_pred": 94.94460001843981, - "activation_energy_ref": 102.37700636690715, - "activation_energy_abs_error": 7.432406348467339, - "enthalpy_of_reaction_pred": -0.6530819261388388, - "enthalpy_of_reaction_ref": 1.4866443122446071, - "enthalpy_of_reaction_abs_error": 2.139726238383446 - }, - "001237": { - "activation_energy_pred": 54.847621761146, - "activation_energy_ref": 55.79322291328572, - "activation_energy_abs_error": 0.9456011521397159, - "enthalpy_of_reaction_pred": 23.916310535976663, - "enthalpy_of_reaction_ref": 24.05207299112226, - "enthalpy_of_reaction_abs_error": 0.1357624551455956 - }, - "004745": { - "activation_energy_pred": 44.905012437549885, - "activation_energy_ref": 44.33616031255224, - "activation_energy_abs_error": 0.5688521249976475, - "enthalpy_of_reaction_pred": -2.9050885679316707, - "enthalpy_of_reaction_ref": -2.7938049200747628, - "enthalpy_of_reaction_abs_error": 0.11128364785690792 - }, - "005697": { - "activation_energy_pred": 74.21487888062256, - "activation_energy_ref": 77.23734585510101, - "activation_energy_abs_error": 3.022466974478448, - "enthalpy_of_reaction_pred": 67.2561783574638, - "enthalpy_of_reaction_ref": 70.4468873073929, - "enthalpy_of_reaction_abs_error": 3.1907089499291033 - }, - "010513": { - "activation_energy_pred": 65.961274538422, - "activation_energy_ref": 67.09623934837873, - "activation_energy_abs_error": 1.1349648099567275, - "enthalpy_of_reaction_pred": 51.63851229654392, - "enthalpy_of_reaction_ref": 54.13510267014499, - "enthalpy_of_reaction_abs_error": 2.496590373601066 - }, - "003938": { - "activation_energy_pred": 85.41861192361102, - "activation_energy_ref": 88.98705784228514, - "activation_energy_abs_error": 3.568445918674115, - "enthalpy_of_reaction_pred": 21.844464425521437, - "enthalpy_of_reaction_ref": 17.389460206934018, - "enthalpy_of_reaction_abs_error": 4.455004218587419 - }, - "006476": { - "activation_energy_pred": 85.98161358406651, - "activation_energy_ref": 88.66344776697224, - "activation_energy_abs_error": 2.6818341829057317, - "enthalpy_of_reaction_pred": 17.90345280233305, - "enthalpy_of_reaction_ref": 19.205083753506187, - "enthalpy_of_reaction_abs_error": 1.3016309511731379 - }, - "003104": { - "activation_energy_pred": 67.54893922089832, - "activation_energy_ref": 69.94311255443608, - "activation_energy_abs_error": 2.394173333537765, - "enthalpy_of_reaction_pred": -11.879335035511758, - "enthalpy_of_reaction_ref": -9.790353259217227, - "enthalpy_of_reaction_abs_error": 2.0889817762945313 - }, - "001653": { - "activation_energy_pred": 58.57469275331823, - "activation_energy_ref": 57.928815035062144, - "activation_energy_abs_error": 0.645877718256088, - "enthalpy_of_reaction_pred": 23.555989473272348, - "enthalpy_of_reaction_ref": 13.166222580126487, - "enthalpy_of_reaction_abs_error": 10.389766893145861 - }, - "000781": { - "activation_energy_pred": 68.4835219772649, - "activation_energy_ref": 68.52819382739835, - "activation_energy_abs_error": 0.04467185013345443, - "enthalpy_of_reaction_pred": 35.896985870349454, - "enthalpy_of_reaction_ref": 41.61721827412839, - "enthalpy_of_reaction_abs_error": 5.720232403778937 - }, - "004321": { - "activation_energy_pred": 104.35798778120079, - "activation_energy_ref": 108.06478039504145, - "activation_energy_abs_error": 3.706792613840662, - "enthalpy_of_reaction_pred": 38.757034305454, - "enthalpy_of_reaction_ref": 40.12787824397674, - "enthalpy_of_reaction_abs_error": 1.3708439385227393 - }, - "001461": { - "activation_energy_pred": 55.34306322233169, - "activation_energy_ref": 58.97944337857189, - "activation_energy_abs_error": 3.636380156240193, - "enthalpy_of_reaction_pred": 17.76833240382257, - "enthalpy_of_reaction_ref": 18.029789111373248, - "enthalpy_of_reaction_abs_error": 0.2614567075506784 - }, - "004113": { - "activation_energy_pred": 85.32853165795677, - "activation_energy_ref": 86.04120480944403, - "activation_energy_abs_error": 0.7126731514872517, - "enthalpy_of_reaction_pred": 80.49797741128714, - "enthalpy_of_reaction_ref": 82.43901027427637, - "enthalpy_of_reaction_abs_error": 1.941032862989232 - }, - "010721": { - "activation_energy_pred": 81.7478410974727, - "activation_energy_ref": 83.25543715598178, - "activation_energy_abs_error": 1.5075960585090797, - "enthalpy_of_reaction_pred": 43.82404924949515, - "enthalpy_of_reaction_ref": 44.18914946913719, - "enthalpy_of_reaction_abs_error": 0.365100219642045 - }, - "007796": { - "activation_energy_pred": 59.543055609305156, - "activation_energy_ref": 59.85692040374852, - "activation_energy_abs_error": 0.31386479444336146, - "enthalpy_of_reaction_pred": 41.234241611440666, - "enthalpy_of_reaction_ref": 37.072966704145074, - "enthalpy_of_reaction_abs_error": 4.161274907295592 - }, - "006644": { - "activation_energy_pred": 85.19341125941719, - "activation_energy_ref": 89.18381481114193, - "activation_energy_abs_error": 3.9904035517247394, - "enthalpy_of_reaction_pred": 44.00420978083275, - "enthalpy_of_reaction_ref": 41.8544117010606, - "enthalpy_of_reaction_abs_error": 2.149798079772154 - }, - "003336": { - "activation_energy_pred": 59.92589673839393, - "activation_energy_ref": 64.96709783549886, - "activation_energy_abs_error": 5.041201097104931, - "enthalpy_of_reaction_pred": 46.852998182730516, - "enthalpy_of_reaction_ref": 44.52109638391994, - "enthalpy_of_reaction_abs_error": 2.331901798810577 - }, - "007550": { - "activation_energy_pred": 90.12530580497696, - "activation_energy_ref": 89.87234259097022, - "activation_energy_abs_error": 0.2529632140067406, - "enthalpy_of_reaction_pred": 22.56510655087186, - "enthalpy_of_reaction_ref": 22.744006196939154, - "enthalpy_of_reaction_abs_error": 0.17889964606729336 - }, - "011435": { - "activation_energy_pred": 124.62604755739449, - "activation_energy_ref": 126.39799912873423, - "activation_energy_abs_error": 1.7719515713397413, - "enthalpy_of_reaction_pred": 87.01753663929412, - "enthalpy_of_reaction_ref": 89.24049635941628, - "enthalpy_of_reaction_abs_error": 2.2229597201221623 - }, - "006482": { - "activation_energy_pred": 93.00787430649507, - "activation_energy_ref": 94.8535993983096, - "activation_energy_abs_error": 1.8457250918145292, - "enthalpy_of_reaction_pred": 27.249280365824234, - "enthalpy_of_reaction_ref": 27.46945526250056, - "enthalpy_of_reaction_abs_error": 0.22017489667632617 - }, - "008518": { - "activation_energy_pred": 79.00039299446507, - "activation_energy_ref": 81.13688655939768, - "activation_energy_abs_error": 2.136493564932607, - "enthalpy_of_reaction_pred": 34.86106281512184, - "enthalpy_of_reaction_ref": 38.1535911289684, - "enthalpy_of_reaction_abs_error": 3.29252831384656 - }, - "002022": { - "activation_energy_pred": 103.31080469273729, - "activation_energy_ref": 107.62637066602474, - "activation_energy_abs_error": 4.315565973287448, - "enthalpy_of_reaction_pred": 58.04547119248309, - "enthalpy_of_reaction_ref": 55.119971537264064, - "enthalpy_of_reaction_abs_error": 2.9254996552190278 - }, - "000775": { - "activation_energy_pred": 37.56347078530234, - "activation_energy_ref": 41.17140920468955, - "activation_energy_abs_error": 3.60793841938721, - "enthalpy_of_reaction_pred": -46.13235605735099, - "enthalpy_of_reaction_ref": -43.90775659822975, - "enthalpy_of_reaction_abs_error": 2.2245994591212366 - }, - "005207": { - "activation_energy_pred": 64.4862101880426, - "activation_energy_ref": 61.07317032877472, - "activation_energy_abs_error": 3.413039859267883, - "enthalpy_of_reaction_pred": 22.790307215051143, - "enthalpy_of_reaction_ref": 22.10551871905045, - "enthalpy_of_reaction_abs_error": 0.6847884960006922 - }, - "001495": { - "activation_energy_pred": 71.01702944928547, - "activation_energy_ref": 73.18683484822395, - "activation_energy_abs_error": 2.169805398938479, - "enthalpy_of_reaction_pred": 68.43848184440867, - "enthalpy_of_reaction_ref": 68.85456557176076, - "enthalpy_of_reaction_abs_error": 0.4160837273520883 - }, - "005809": { - "activation_energy_pred": 53.3725574107375, - "activation_energy_ref": 54.45601131717558, - "activation_energy_abs_error": 1.0834539064380806, - "enthalpy_of_reaction_pred": -24.31041169827222, - "enthalpy_of_reaction_ref": -24.412443887791596, - "enthalpy_of_reaction_abs_error": 0.10203218951937743 - }, - "000547": { - "activation_energy_pred": 101.99338080731104, - "activation_energy_ref": 109.62785523294588, - "activation_energy_abs_error": 7.634474425634835, - "enthalpy_of_reaction_pred": 85.59877245497773, - "enthalpy_of_reaction_ref": 82.71053066450986, - "enthalpy_of_reaction_abs_error": 2.888241790467873 - }, - "005035": { - "activation_energy_pred": 47.20205921219895, - "activation_energy_ref": 49.898486541816965, - "activation_energy_abs_error": 2.696427329618018, - "enthalpy_of_reaction_pred": 16.02302725642221, - "enthalpy_of_reaction_ref": 20.647393017046852, - "enthalpy_of_reaction_abs_error": 4.6243657606246416 - }, - "007762": { - "activation_energy_pred": 63.7543080294854, - "activation_energy_ref": 68.88483468245249, - "activation_energy_abs_error": 5.130526652967092, - "enthalpy_of_reaction_pred": 11.372633541119285, - "enthalpy_of_reaction_ref": 12.703184987680288, - "enthalpy_of_reaction_abs_error": 1.330551446561003 - }, - "011607": { - "activation_energy_pred": 55.89480484955129, - "activation_energy_ref": 55.55593711696565, - "activation_energy_abs_error": 0.3388677325856406, - "enthalpy_of_reaction_pred": 7.228941320179729, - "enthalpy_of_reaction_ref": -1.9388224771537352, - "enthalpy_of_reaction_abs_error": 9.167763797333464 - }, - "002210": { - "activation_energy_pred": 47.78758093906799, - "activation_energy_ref": 49.90228862155345, - "activation_energy_abs_error": 2.1147076824854594, - "enthalpy_of_reaction_pred": -20.71846110461047, - "enthalpy_of_reaction_ref": -22.19588403328089, - "enthalpy_of_reaction_abs_error": 1.4774229286704212 - }, - "000123": { - "activation_energy_pred": 101.85826040877146, - "activation_energy_ref": 105.39845571428305, - "activation_energy_abs_error": 3.5401953055115882, - "enthalpy_of_reaction_pred": 42.270164666639175, - "enthalpy_of_reaction_ref": 38.84486934548477, - "enthalpy_of_reaction_abs_error": 3.425295321154408 - }, - "004583": { - "activation_energy_pred": 75.64490309820394, - "activation_energy_ref": 77.02142468478996, - "activation_energy_abs_error": 1.3765215865860227, - "enthalpy_of_reaction_pred": -2.3871270403033122, - "enthalpy_of_reaction_ref": -0.8835428452875931, - "enthalpy_of_reaction_abs_error": 1.5035841950157192 - }, - "005451": { - "activation_energy_pred": 100.64217682220624, - "activation_energy_ref": 105.0159081944148, - "activation_energy_abs_error": 4.373731372208567, - "enthalpy_of_reaction_pred": 60.26369773465558, - "enthalpy_of_reaction_ref": 63.718400275334716, - "enthalpy_of_reaction_abs_error": 3.4547025406791363 - }, - "011263": { - "activation_energy_pred": 78.95535286163795, - "activation_energy_ref": 80.30316376022529, - "activation_energy_abs_error": 1.3478108985873405, - "enthalpy_of_reaction_pred": 21.934544691146584, - "enthalpy_of_reaction_ref": 20.694058510358445, - "enthalpy_of_reaction_abs_error": 1.2404861807881389 - }, - "007306": { - "activation_energy_pred": 89.29206334752962, - "activation_energy_ref": 90.09027781561599, - "activation_energy_abs_error": 0.7982144680863712, - "enthalpy_of_reaction_pred": 5.112055076897377, - "enthalpy_of_reaction_ref": 4.910977756837383, - "enthalpy_of_reaction_abs_error": 0.20107732005999424 - }, - "002674": { - "activation_energy_pred": 78.40361123438925, - "activation_energy_ref": 84.02714871818898, - "activation_energy_abs_error": 5.623537483799737, - "enthalpy_of_reaction_pred": -0.2702407970209606, - "enthalpy_of_reaction_ref": 0.8472815841669217, - "enthalpy_of_reaction_abs_error": 1.1175223811878823 - }, - "009892": { - "activation_energy_pred": 108.70436059986241, - "activation_energy_ref": 112.21067961561494, - "activation_energy_abs_error": 3.506319015752524, - "enthalpy_of_reaction_pred": 66.7044367302442, - "enthalpy_of_reaction_ref": 57.85755098293885, - "enthalpy_of_reaction_abs_error": 8.84688574730535 - }, - "011051": { - "activation_energy_pred": 94.13387762740604, - "activation_energy_ref": 95.73093661438907, - "activation_energy_abs_error": 1.5970589869830292, - "enthalpy_of_reaction_pred": 74.60898004297633, - "enthalpy_of_reaction_ref": 75.70800372899976, - "enthalpy_of_reaction_abs_error": 1.099023686023429 - }, - "007134": { - "activation_energy_pred": 110.73116657746141, - "activation_energy_ref": 118.86037229391513, - "activation_energy_abs_error": 8.129205716453725, - "enthalpy_of_reaction_pred": 2.31956684103352, - "enthalpy_of_reaction_ref": 2.0856593121716287, - "enthalpy_of_reaction_abs_error": 0.23390752886189148 - }, - "010183": { - "activation_energy_pred": 95.28240101470146, - "activation_energy_ref": 98.93019032548182, - "activation_energy_abs_error": 3.647789310780354, - "enthalpy_of_reaction_pred": 69.85724602872506, - "enthalpy_of_reaction_ref": 74.36006900039501, - "enthalpy_of_reaction_abs_error": 4.502822971669957 - }, - "008940": { - "activation_energy_pred": 85.32853165795677, - "activation_energy_ref": 88.19471973064356, - "activation_energy_abs_error": 2.866188072686782, - "enthalpy_of_reaction_pred": 22.36242595312069, - "enthalpy_of_reaction_ref": 25.84461416734848, - "enthalpy_of_reaction_abs_error": 3.48218821422779 - }, - "002446": { - "activation_energy_pred": 70.35268748993985, - "activation_energy_ref": 71.37745533441193, - "activation_energy_abs_error": 1.0247678444720805, - "enthalpy_of_reaction_pred": 53.09105658050976, - "enthalpy_of_reaction_ref": 43.268136654020054, - "enthalpy_of_reaction_abs_error": 9.822919926489703 - }, - "007908": { - "activation_energy_pred": 59.56557567571872, - "activation_energy_ref": 61.295523470966145, - "activation_energy_abs_error": 1.7299477952474263, - "enthalpy_of_reaction_pred": 29.749007738224464, - "enthalpy_of_reaction_ref": 27.860403251455864, - "enthalpy_of_reaction_abs_error": 1.8886044867685996 - }, - "003594": { - "activation_energy_pred": 113.11829361779382, - "activation_energy_ref": 116.95879564023926, - "activation_energy_abs_error": 3.8405020224454347, - "enthalpy_of_reaction_pred": -2.42090713995276, - "enthalpy_of_reaction_ref": -4.791730316064786, - "enthalpy_of_reaction_abs_error": 2.370823176112026 - }, - "000311": { - "activation_energy_pred": 95.00090018450283, - "activation_energy_ref": 97.10692409024341, - "activation_energy_abs_error": 2.106023905740585, - "enthalpy_of_reaction_pred": 63.044925937312655, - "enthalpy_of_reaction_ref": 57.96149095814326, - "enthalpy_of_reaction_abs_error": 5.083434979169397 - }, - "005663": { - "activation_energy_pred": 45.49053416441893, - "activation_energy_ref": 44.966686829109676, - "activation_energy_abs_error": 0.5238473353092559, - "enthalpy_of_reaction_pred": 11.63161430490436, - "enthalpy_of_reaction_ref": 11.166965106967837, - "enthalpy_of_reaction_abs_error": 0.4646491979365237 - }, - "003309": { - "activation_energy_pred": 73.0888755597407, - "activation_energy_ref": 75.40561991400318, - "activation_energy_abs_error": 2.3167443542624824, - "enthalpy_of_reaction_pred": 11.789254769857507, - "enthalpy_of_reaction_ref": 8.148699052311713, - "enthalpy_of_reaction_abs_error": 3.6405557175457943 - }, - "009633": { - "activation_energy_pred": 69.27172430188511, - "activation_energy_ref": 77.48637342001894, - "activation_energy_abs_error": 8.21464911813382, - "enthalpy_of_reaction_pred": -18.44393439637497, - "enthalpy_of_reaction_ref": -16.423388510913355, - "enthalpy_of_reaction_abs_error": 2.0205458854616154 - }, - "004910": { - "activation_energy_pred": 82.87384441838367, - "activation_energy_ref": 85.8320838335203, - "activation_energy_abs_error": 2.9582394151366316, - "enthalpy_of_reaction_pred": 46.796698016667506, - "enthalpy_of_reaction_ref": 48.48389775925898, - "enthalpy_of_reaction_abs_error": 1.6871997425914742 - }, - "003907": { - "activation_energy_pred": 91.28508922550827, - "activation_energy_ref": 92.91681952722138, - "activation_energy_abs_error": 1.6317303017131053, - "enthalpy_of_reaction_pred": 80.19395651461673, - "enthalpy_of_reaction_ref": 80.57361487433081, - "enthalpy_of_reaction_abs_error": 0.37965835971408524 - }, - "006449": { - "activation_energy_pred": 114.40193740362884, - "activation_energy_ref": 117.8181707120093, - "activation_energy_abs_error": 3.4162333083804697, - "enthalpy_of_reaction_pred": 64.76771101827035, - "enthalpy_of_reaction_ref": 64.44448976684362, - "enthalpy_of_reaction_abs_error": 0.3232212514267303 - }, - "009401": { - "activation_energy_pred": 92.37731244676979, - "activation_energy_ref": 92.52069276556722, - "activation_energy_abs_error": 0.1433803187974263, - "enthalpy_of_reaction_pred": 22.069665089657065, - "enthalpy_of_reaction_ref": 19.855688125186134, - "enthalpy_of_reaction_abs_error": 2.2139769644709304 - }, - "001208": { - "activation_energy_pred": 51.42457166558597, - "activation_energy_ref": 53.80752265636693, - "activation_energy_abs_error": 2.382950990780955, - "enthalpy_of_reaction_pred": 43.45246815358405, - "enthalpy_of_reaction_ref": 46.35320466657868, - "enthalpy_of_reaction_abs_error": 2.9007365129946265 - }, - "009859": { - "activation_energy_pred": 103.56978545655147, - "activation_energy_ref": 103.59847453504335, - "activation_energy_abs_error": 0.028689078491879627, - "enthalpy_of_reaction_pred": 32.06857457928709, - "enthalpy_of_reaction_ref": 32.96079530083807, - "enthalpy_of_reaction_abs_error": 0.8922207215509843 - }, - "010148": { - "activation_energy_pred": 50.89535010475083, - "activation_energy_ref": 57.739109578047646, - "activation_energy_abs_error": 6.843759473296814, - "enthalpy_of_reaction_pred": -12.903998057561694, - "enthalpy_of_reaction_ref": -9.00508328853175, - "enthalpy_of_reaction_abs_error": 3.8989147690299433 - }, - "009065": { - "activation_energy_pred": 81.2523996362579, - "activation_energy_ref": 81.05755028850399, - "activation_energy_abs_error": 0.19484934775391594, - "enthalpy_of_reaction_pred": 14.255202042608289, - "enthalpy_of_reaction_ref": 14.89243468947825, - "enthalpy_of_reaction_abs_error": 0.6372326468699612 - }, - "006811": { - "activation_energy_pred": 102.9392235968262, - "activation_energy_ref": 103.66915694862837, - "activation_energy_abs_error": 0.729933351802174, - "enthalpy_of_reaction_pred": 16.732409348594956, - "enthalpy_of_reaction_ref": 16.576782066753367, - "enthalpy_of_reaction_abs_error": 0.15562728184158914 - }, - "010974": { - "activation_energy_pred": 63.461547166021774, - "activation_energy_ref": 66.81136417653761, - "activation_energy_abs_error": 3.349817010515835, - "enthalpy_of_reaction_pred": -32.586536106915446, - "enthalpy_of_reaction_ref": -33.19325467100134, - "enthalpy_of_reaction_abs_error": 0.6067185640858952 - }, - "009257": { - "activation_energy_pred": 95.48508161248174, - "activation_energy_ref": 97.42327570097405, - "activation_energy_abs_error": 1.9381940884923097, - "enthalpy_of_reaction_pred": 34.500741752417525, - "enthalpy_of_reaction_ref": 35.329306192405056, - "enthalpy_of_reaction_abs_error": 0.8285644399875309 - }, - "008385": { - "activation_energy_pred": 44.97257263681968, - "activation_energy_ref": 46.8226869693608, - "activation_energy_abs_error": 1.850114332541125, - "enthalpy_of_reaction_pred": -19.097016322484706, - "enthalpy_of_reaction_ref": -20.705016707914183, - "enthalpy_of_reaction_abs_error": 1.6080003854294773 - }, - "004548": { - "activation_energy_pred": 68.29210141272051, - "activation_energy_ref": 67.92886362952413, - "activation_energy_abs_error": 0.3632377831963822, - "enthalpy_of_reaction_pred": 28.825685015093768, - "enthalpy_of_reaction_ref": 29.673929410462733, - "enthalpy_of_reaction_abs_error": 0.8482443953689653 - }, - "001806": { - "activation_energy_pred": 82.73872401987319, - "activation_energy_ref": 83.14994811094948, - "activation_energy_abs_error": 0.4112240910762921, - "enthalpy_of_reaction_pred": 78.25723080270109, - "enthalpy_of_reaction_ref": 79.69335415447131, - "enthalpy_of_reaction_abs_error": 1.4361233517702203 - }, - "011852": { - "activation_energy_pred": 75.17198170343181, - "activation_energy_ref": 75.30619882253814, - "activation_energy_abs_error": 0.1342171191063244, - "enthalpy_of_reaction_pred": 31.302892321080435, - "enthalpy_of_reaction_ref": 27.643675605941098, - "enthalpy_of_reaction_abs_error": 3.659216715139337 - }, - "009091": { - "activation_energy_pred": 74.85670077355462, - "activation_energy_ref": 78.83630369149614, - "activation_energy_abs_error": 3.97960291794152, - "enthalpy_of_reaction_pred": 13.061638522456633, - "enthalpy_of_reaction_ref": 14.300288282567635, - "enthalpy_of_reaction_abs_error": 1.2386497601110023 - }, - "002479": { - "activation_energy_pred": 169.7562606591673, - "activation_energy_ref": 176.1519440767297, - "activation_energy_abs_error": 6.395683417562395, - "enthalpy_of_reaction_pred": 138.52092853735667, - "enthalpy_of_reaction_ref": 154.93284037651028, - "enthalpy_of_reaction_abs_error": 16.411911839153618 - }, - "007937": { - "activation_energy_pred": 86.63469551020535, - "activation_energy_ref": 89.51812429900747, - "activation_energy_abs_error": 2.883428788802121, - "enthalpy_of_reaction_pred": 62.87602543915273, - "enthalpy_of_reaction_ref": 66.75671751599293, - "enthalpy_of_reaction_abs_error": 3.880692076840205 - }, - "008143": { - "activation_energy_pred": 52.51679488684749, - "activation_energy_ref": 53.58360281132627, - "activation_energy_abs_error": 1.0668079244787805, - "enthalpy_of_reaction_pred": 25.53775531804422, - "enthalpy_of_reaction_ref": 6.363119905203348, - "enthalpy_of_reaction_abs_error": 19.17463541284087 - }, - "010980": { - "activation_energy_pred": 83.75212700868724, - "activation_energy_ref": 99.04328767160769, - "activation_energy_abs_error": 15.291160662920447, - "enthalpy_of_reaction_pred": -13.30935925306403, - "enthalpy_of_reaction_ref": -10.665774186956696, - "enthalpy_of_reaction_abs_error": 2.6435850661073346 - }, - "007339": { - "activation_energy_pred": 83.63952667659032, - "activation_energy_ref": 78.59207456579315, - "activation_energy_abs_error": 5.047452110797167, - "enthalpy_of_reaction_pred": 64.56503042051918, - "enthalpy_of_reaction_ref": 56.04026560304919, - "enthalpy_of_reaction_abs_error": 8.524764817469986 - }, - "008371": { - "activation_energy_pred": 53.89051893836586, - "activation_energy_ref": 56.10883845537319, - "activation_energy_abs_error": 2.2183195170073304, - "enthalpy_of_reaction_pred": 4.9318945455306675, - "enthalpy_of_reaction_ref": 5.316981391748413, - "enthalpy_of_reaction_abs_error": 0.3850868462177459 - }, - "003799": { - "activation_energy_pred": 67.45885895521496, - "activation_energy_ref": 67.95762678020401, - "activation_energy_abs_error": 0.49876782498904504, - "enthalpy_of_reaction_pred": 57.02080817046226, - "enthalpy_of_reaction_ref": 54.329760055203224, - "enthalpy_of_reaction_abs_error": 2.6910481152590364 - }, - "000920": { - "activation_energy_pred": 84.96821059525246, - "activation_energy_ref": 86.52238300984027, - "activation_energy_abs_error": 1.5541724145878106, - "enthalpy_of_reaction_pred": 79.28189382469282, - "enthalpy_of_reaction_ref": 75.61445625155466, - "enthalpy_of_reaction_abs_error": 3.6674375731381588 - }, - "011638": { - "activation_energy_pred": 95.259880948317, - "activation_energy_ref": 95.58347672520904, - "activation_energy_abs_error": 0.32359577689203434, - "enthalpy_of_reaction_pred": 23.308268742694054, - "enthalpy_of_reaction_ref": 23.042001712921774, - "enthalpy_of_reaction_abs_error": 0.2662670297722798 - }, - "008715": { - "activation_energy_pred": 85.66633265418932, - "activation_energy_ref": 86.67145873588743, - "activation_energy_abs_error": 1.0051260816981085, - "enthalpy_of_reaction_pred": 19.547417650843272, - "enthalpy_of_reaction_ref": 20.084131434879964, - "enthalpy_of_reaction_abs_error": 0.5367137840366922 - }, - "005836": { - "activation_energy_pred": 90.30546633634367, - "activation_energy_ref": 90.92911864467897, - "activation_energy_abs_error": 0.623652308335295, - "enthalpy_of_reaction_pred": 27.046599768073065, - "enthalpy_of_reaction_ref": 25.93683753706864, - "enthalpy_of_reaction_abs_error": 1.1097622310044244 - }, - "000578": { - "activation_energy_pred": 101.72314001029008, - "activation_energy_ref": 102.9605367553886, - "activation_energy_abs_error": 1.237396745098522, - "enthalpy_of_reaction_pred": 93.66095623263391, - "enthalpy_of_reaction_ref": 93.50541498372331, - "enthalpy_of_reaction_abs_error": 0.15554124891059473 - }, - "001698": { - "activation_energy_pred": 64.32856972314767, - "activation_energy_ref": 69.1522401793627, - "activation_energy_abs_error": 4.823670456215041, - "enthalpy_of_reaction_pred": 9.987649456423242, - "enthalpy_of_reaction_ref": 9.412466816720553, - "enthalpy_of_reaction_abs_error": 0.5751826397026889 - }, - "005238": { - "activation_energy_pred": 100.31563585912227, - "activation_energy_ref": 104.18341945530847, - "activation_energy_abs_error": 3.8677835961862, - "enthalpy_of_reaction_pred": 82.2995827246923, - "enthalpy_of_reaction_ref": 83.94356307882117, - "enthalpy_of_reaction_abs_error": 1.6439803541288711 - }, - "002821": { - "activation_energy_pred": 112.34135132638039, - "activation_energy_ref": 114.05456010100897, - "activation_energy_abs_error": 1.7132087746285833, - "enthalpy_of_reaction_pred": 80.55427757732105, - "enthalpy_of_reaction_ref": 76.89515685653896, - "enthalpy_of_reaction_abs_error": 3.6591207207820844 - }, - "008527": { - "activation_energy_pred": 104.78586904311669, - "activation_energy_ref": 104.0486001165118, - "activation_energy_abs_error": 0.7372689266048837, - "enthalpy_of_reaction_pred": 95.82288260874338, - "enthalpy_of_reaction_ref": 92.91449253394967, - "enthalpy_of_reaction_abs_error": 2.908390074793715 - }, - "001665": { - "activation_energy_pred": 96.20572373783216, - "activation_energy_ref": 95.46916816034354, - "activation_energy_abs_error": 0.7365555774886161, - "enthalpy_of_reaction_pred": 82.22076249224483, - "enthalpy_of_reaction_ref": 81.48665292284568, - "enthalpy_of_reaction_abs_error": 0.734109569399152 - }, - "004317": { - "activation_energy_pred": 72.95375516123022, - "activation_energy_ref": 73.60451423775521, - "activation_energy_abs_error": 0.6507590765249915, - "enthalpy_of_reaction_pred": 62.8309853063256, - "enthalpy_of_reaction_ref": 66.82464779863949, - "enthalpy_of_reaction_abs_error": 3.993662492313888 - }, - "006440": { - "activation_energy_pred": 125.02014871974825, - "activation_energy_ref": 128.67892206279794, - "activation_energy_abs_error": 3.6587733430496883, - "enthalpy_of_reaction_pred": 57.08836836973205, - "enthalpy_of_reaction_ref": 49.154068189440295, - "enthalpy_of_reaction_abs_error": 7.934300180291757 - }, - "007592": { - "activation_energy_pred": 112.73545248867595, - "activation_energy_ref": 117.14800442347769, - "activation_energy_abs_error": 4.412551934801741, - "enthalpy_of_reaction_pred": 74.87922083996818, - "enthalpy_of_reaction_ref": 74.12358553762897, - "enthalpy_of_reaction_abs_error": 0.7556353023392148 - }, - "010525": { - "activation_energy_pred": 85.10333099376294, - "activation_energy_ref": 86.23202704498544, - "activation_energy_abs_error": 1.128696051222505, - "enthalpy_of_reaction_pred": 30.672330461384263, - "enthalpy_of_reaction_ref": 29.740494671743363, - "enthalpy_of_reaction_abs_error": 0.9318357896408997 - }, - "009408": { - "activation_energy_pred": 74.20361884741578, - "activation_energy_ref": 75.28487918895553, - "activation_energy_abs_error": 1.0812603415397462, - "enthalpy_of_reaction_pred": 7.76942291422165, - "enthalpy_of_reaction_ref": 8.337592763040448, - "enthalpy_of_reaction_abs_error": 0.5681698488187976 - }, - "003132": { - "activation_energy_pred": 79.28189382469282, - "activation_energy_ref": 80.18025555482018, - "activation_energy_abs_error": 0.8983617301273625, - "enthalpy_of_reaction_pred": 24.73829296018812, - "enthalpy_of_reaction_ref": 24.775084862601943, - "enthalpy_of_reaction_abs_error": 0.03679190241382457 - }, - "006672": { - "activation_energy_pred": 69.5870052317332, - "activation_energy_ref": 73.24228083033813, - "activation_energy_abs_error": 3.6552755986049306, - "enthalpy_of_reaction_pred": 12.588717127684504, - "enthalpy_of_reaction_ref": 14.586036445543868, - "enthalpy_of_reaction_abs_error": 1.9973193178593647 - }, - "010717": { - "activation_energy_pred": 42.990806792047806, - "activation_energy_ref": 46.40738364434219, - "activation_energy_abs_error": 3.4165768522943836, - "enthalpy_of_reaction_pred": -17.925972868746612, - "enthalpy_of_reaction_ref": -18.669843354902696, - "enthalpy_of_reaction_abs_error": 0.7438704861560836 - }, - "003300": { - "activation_energy_pred": 84.85561026315554, - "activation_energy_ref": 83.77845988288755, - "activation_energy_abs_error": 1.0771503802679945, - "enthalpy_of_reaction_pred": 37.439610419998644, - "enthalpy_of_reaction_ref": 38.05292223501601, - "enthalpy_of_reaction_abs_error": 0.6133118150173686 - }, - "004919": { - "activation_energy_pred": 95.41752141321194, - "activation_energy_ref": 98.34578280430287, - "activation_energy_abs_error": 2.9282613910909276, - "enthalpy_of_reaction_pred": 95.64272207740578, - "enthalpy_of_reaction_ref": 95.78474837361136, - "enthalpy_of_reaction_abs_error": 0.14202629620558582 - }, - "000585": { - "activation_energy_pred": 111.50810886890395, - "activation_energy_ref": 113.93548478608136, - "activation_energy_abs_error": 2.4273759171774145, - "enthalpy_of_reaction_pred": 41.42566217598505, - "enthalpy_of_reaction_ref": 38.31496898949263, - "enthalpy_of_reaction_abs_error": 3.1106931864924263 - }, - "001457": { - "activation_energy_pred": 84.04488787212176, - "activation_energy_ref": 88.58312047043, - "activation_energy_abs_error": 4.538232598308241, - "enthalpy_of_reaction_pred": 9.953869356773794, - "enthalpy_of_reaction_ref": 16.230298330716323, - "enthalpy_of_reaction_abs_error": 6.276428973942529 - }, - "004125": { - "activation_energy_pred": 88.05345969452173, - "activation_energy_ref": 90.46084530162625, - "activation_energy_abs_error": 2.4073856071045157, - "enthalpy_of_reaction_pred": 83.84220727434149, - "enthalpy_of_reaction_ref": 85.10577176435618, - "enthalpy_of_reaction_abs_error": 1.2635644900146872 - }, - "010373": { - "activation_energy_pred": 95.7553224095027, - "activation_energy_ref": 99.44438788495609, - "activation_energy_abs_error": 3.68906547545339, - "enthalpy_of_reaction_pred": 63.258866568270605, - "enthalpy_of_reaction_ref": 60.46706346803694, - "enthalpy_of_reaction_abs_error": 2.7918031002336647 - }, - "006216": { - "activation_energy_pred": 83.75212700868724, - "activation_energy_ref": 87.57113051929628, - "activation_energy_abs_error": 3.8190035106090363, - "enthalpy_of_reaction_pred": 74.85670077355462, - "enthalpy_of_reaction_ref": 78.43914863004466, - "enthalpy_of_reaction_abs_error": 3.5824478564900346 - }, - "003764": { - "activation_energy_pred": 46.81921808311017, - "activation_energy_ref": 47.41250224143732, - "activation_energy_abs_error": 0.5932841583271511, - "enthalpy_of_reaction_pred": 20.25679974304512, - "enthalpy_of_reaction_ref": 18.774957651272416, - "enthalpy_of_reaction_abs_error": 1.4818420917727053 - }, - "001033": { - "activation_energy_pred": 67.76287985188537, - "activation_energy_ref": 70.76552179743885, - "activation_energy_abs_error": 3.002641945553478, - "enthalpy_of_reaction_pred": 63.92320852760167, - "enthalpy_of_reaction_ref": 65.29347842773132, - "enthalpy_of_reaction_abs_error": 1.3702699001296423 - }, - "005493": { - "activation_energy_pred": 89.88884510760545, - "activation_energy_ref": 87.91412291821325, - "activation_energy_abs_error": 1.974722189392196, - "enthalpy_of_reaction_pred": 19.31095695347176, - "enthalpy_of_reaction_ref": 22.557632877927972, - "enthalpy_of_reaction_abs_error": 3.2466759244562127 - }, - "004541": { - "activation_energy_pred": 83.56070644411375, - "activation_energy_ref": 85.67191599949729, - "activation_energy_abs_error": 2.111209555383539, - "enthalpy_of_reaction_pred": 59.16021448018728, - "enthalpy_of_reaction_ref": 54.518898557376815, - "enthalpy_of_reaction_abs_error": 4.641315922810463 - }, - "001201": { - "activation_energy_pred": 76.41058535641059, - "activation_energy_ref": 78.55691922729602, - "activation_energy_abs_error": 2.146333870885428, - "enthalpy_of_reaction_pred": -1.4863243835861795, - "enthalpy_of_reaction_ref": 0.635913308680756, - "enthalpy_of_reaction_abs_error": 2.1222376922669355 - }, - "004773": { - "activation_energy_pred": 57.45994946564315, - "activation_energy_ref": 61.75349994865246, - "activation_energy_abs_error": 4.293550483009312, - "enthalpy_of_reaction_pred": 20.98870190163143, - "enthalpy_of_reaction_ref": 21.21167248231359, - "enthalpy_of_reaction_abs_error": 0.22297058068215847 - }, - "010141": { - "activation_energy_pred": 49.296425389067736, - "activation_energy_ref": 52.023099758138414, - "activation_energy_abs_error": 2.726674369070679, - "enthalpy_of_reaction_pred": -13.331879319477594, - "enthalpy_of_reaction_ref": -10.365737571002683, - "enthalpy_of_reaction_abs_error": 2.966141748474911 - }, - "008982": { - "activation_energy_pred": 123.74776496712002, - "activation_energy_ref": 124.78934558105539, - "activation_energy_abs_error": 1.0415806139353663, - "enthalpy_of_reaction_pred": 64.11462909216061, - "enthalpy_of_reaction_ref": 64.66791105561424, - "enthalpy_of_reaction_abs_error": 0.5532819634536281 - }, - "009850": { - "activation_energy_pred": 84.40520893482608, - "activation_energy_ref": 87.09941302787047, - "activation_energy_abs_error": 2.694204093044391, - "enthalpy_of_reaction_pred": 70.2626072242856, - "enthalpy_of_reaction_ref": 66.80235703135259, - "enthalpy_of_reaction_abs_error": 3.4602501929330174 - }, - "011093": { - "activation_energy_pred": 113.02821335213957, - "activation_energy_ref": 114.76173099840526, - "activation_energy_abs_error": 1.7335176462656818, - "enthalpy_of_reaction_pred": 30.85249099272187, - "enthalpy_of_reaction_ref": 31.573551309411414, - "enthalpy_of_reaction_abs_error": 0.7210603166895453 - }, - "006024": { - "activation_energy_pred": 72.99879529408645, - "activation_energy_ref": 77.31852066598367, - "activation_energy_abs_error": 4.319725371897221, - "enthalpy_of_reaction_pred": 16.113107522105565, - "enthalpy_of_reaction_ref": 17.201652401330648, - "enthalpy_of_reaction_abs_error": 1.0885448792250827 - }, - "003556": { - "activation_energy_pred": 75.34088220153353, - "activation_energy_ref": 78.3668442927883, - "activation_energy_abs_error": 3.025962091254769, - "enthalpy_of_reaction_pred": 37.11306945691467, - "enthalpy_of_reaction_ref": 38.56391516642179, - "enthalpy_of_reaction_abs_error": 1.4508457095071208 - }, - "002484": { - "activation_energy_pred": 141.2683766403643, - "activation_energy_ref": 145.31051099320757, - "activation_energy_abs_error": 4.042134352843277, - "enthalpy_of_reaction_pred": 66.36663573395344, - "enthalpy_of_reaction_ref": 67.73765340488171, - "enthalpy_of_reaction_abs_error": 1.3710176709282678 - }, - "006818": { - "activation_energy_pred": 56.637967041373486, - "activation_energy_ref": 57.17298510952969, - "activation_energy_abs_error": 0.5350180681562051, - "enthalpy_of_reaction_pred": 21.844464425492333, - "enthalpy_of_reaction_ref": 12.360924829525175, - "enthalpy_of_reaction_abs_error": 9.483539595967159 - }, - "010387": { - "activation_energy_pred": 90.05774560573627, - "activation_energy_ref": 91.97552479087608, - "activation_energy_abs_error": 1.917779185139807, - "enthalpy_of_reaction_pred": 21.34902296430664, - "enthalpy_of_reaction_ref": 21.532258087478112, - "enthalpy_of_reaction_abs_error": 0.18323512317147106 - }, - "007330": { - "activation_energy_pred": 79.51835452209343, - "activation_energy_ref": 81.84192505417741, - "activation_energy_abs_error": 2.323570532083977, - "enthalpy_of_reaction_pred": 49.566666186088696, - "enthalpy_of_reaction_ref": 58.8075453848287, - "enthalpy_of_reaction_abs_error": 9.240879198740004 - }, - "011255": { - "activation_energy_pred": 76.63578602057532, - "activation_energy_ref": 77.14935723293456, - "activation_energy_abs_error": 0.5135712123592384, - "enthalpy_of_reaction_pred": 28.600484350899933, - "enthalpy_of_reaction_ref": 29.06266373177641, - "enthalpy_of_reaction_abs_error": 0.4621793808764778 - }, - "003790": { - "activation_energy_pred": 86.45453497883864, - "activation_energy_ref": 92.06690290538245, - "activation_energy_abs_error": 5.612367926543811, - "enthalpy_of_reaction_pred": 6.71097979255137, - "enthalpy_of_reaction_ref": 4.71399488451425, - "enthalpy_of_reaction_abs_error": 1.9969849080371205 - }, - "008378": { - "activation_energy_pred": 69.96984636082198, - "activation_energy_ref": 73.82491074275458, - "activation_energy_abs_error": 3.855064381932607, - "enthalpy_of_reaction_pred": 7.8144630470487755, - "enthalpy_of_reaction_ref": 10.001122012152337, - "enthalpy_of_reaction_abs_error": 2.186658965103561 - }, - "002642": { - "activation_energy_pred": 74.620240076154, - "activation_energy_ref": 78.26594315760303, - "activation_energy_abs_error": 3.645703081449028, - "enthalpy_of_reaction_pred": 55.9511050156143, - "enthalpy_of_reaction_ref": 51.666989023186034, - "enthalpy_of_reaction_abs_error": 4.284115992428269 - }, - "000115": { - "activation_energy_pred": 65.37575281155296, - "activation_energy_ref": 67.04379210842308, - "activation_energy_abs_error": 1.6680392968701199, - "enthalpy_of_reaction_pred": 30.492169930017553, - "enthalpy_of_reaction_ref": 31.64935589436209, - "enthalpy_of_reaction_abs_error": 1.157185964344535 - }, - "005467": { - "activation_energy_pred": 63.68674783021561, - "activation_energy_ref": 59.006781267089536, - "activation_energy_abs_error": 4.679966563126072, - "enthalpy_of_reaction_pred": 62.62830470857443, - "enthalpy_of_reaction_ref": 55.12843607499963, - "enthalpy_of_reaction_abs_error": 7.499868633574806 - }, - "000929": { - "activation_energy_pred": 91.2062689930317, - "activation_energy_ref": 92.69167591325822, - "activation_energy_abs_error": 1.4854069202265237, - "enthalpy_of_reaction_pred": 63.10122610334656, - "enthalpy_of_reaction_ref": 63.49822772847256, - "enthalpy_of_reaction_abs_error": 0.3970016251259949 - }, - "000327": { - "activation_energy_pred": 66.13017503655283, - "activation_energy_ref": 65.83291793140233, - "activation_energy_abs_error": 0.29725710515049286, - "enthalpy_of_reaction_pred": -9.987649456394138, - "enthalpy_of_reaction_ref": -10.538716700742953, - "enthalpy_of_reaction_abs_error": 0.5510672443488147 - }, - "005655": { - "activation_energy_pred": 91.34138939157128, - "activation_energy_ref": 91.67857520768302, - "activation_energy_abs_error": 0.3371858161117416, - "enthalpy_of_reaction_pred": 90.21538607066032, - "enthalpy_of_reaction_ref": 91.27727757985122, - "enthalpy_of_reaction_abs_error": 1.0618915091909003 - }, - "004787": { - "activation_energy_pred": 85.08081092734938, - "activation_energy_ref": 88.16852340736659, - "activation_energy_abs_error": 3.087712480017217, - "enthalpy_of_reaction_pred": 63.270126601477386, - "enthalpy_of_reaction_ref": 60.81684118937119, - "enthalpy_of_reaction_abs_error": 2.4532854121061973 - }, - "007102": { - "activation_energy_pred": 84.40520893482608, - "activation_energy_ref": 86.2030255033751, - "activation_energy_abs_error": 1.797816568549024, - "enthalpy_of_reaction_pred": 45.760774961469, - "enthalpy_of_reaction_ref": 36.78536362320301, - "enthalpy_of_reaction_abs_error": 8.975411338265985 - }, - "008976": { - "activation_energy_pred": 93.77355656470172, - "activation_energy_ref": 94.33927702720393, - "activation_energy_abs_error": 0.5657204625022132, - "enthalpy_of_reaction_pred": 92.19715191543219, - "enthalpy_of_reaction_ref": 51.78142547447351, - "enthalpy_of_reaction_abs_error": 40.41572644095868 - }, - "011067": { - "activation_energy_pred": 63.37146690033842, - "activation_energy_ref": 65.49678075950942, - "activation_energy_abs_error": 2.1253138591710012, - "enthalpy_of_reaction_pred": -10.26915028662188, - "enthalpy_of_reaction_ref": -10.558044744830113, - "enthalpy_of_reaction_abs_error": 0.2888944582082331 - }, - "010989": { - "activation_energy_pred": 74.94678103920887, - "activation_energy_ref": 75.90743388817646, - "activation_energy_abs_error": 0.9606528489675839, - "enthalpy_of_reaction_pred": 29.79404787105159, - "enthalpy_of_reaction_ref": 31.661563275003573, - "enthalpy_of_reaction_abs_error": 1.867515403951984 - }, - "002470": { - "activation_energy_pred": 82.00682186128688, - "activation_energy_ref": 84.41319962334819, - "activation_energy_abs_error": 2.406377762061311, - "enthalpy_of_reaction_pred": 16.56350885046413, - "enthalpy_of_reaction_ref": 19.38909437393886, - "enthalpy_of_reaction_abs_error": 2.8255855234747287 - }, - "009098": { - "activation_energy_pred": 102.30866173715913, - "activation_energy_ref": 101.996128900646, - "activation_energy_abs_error": 0.31253283651312813, - "enthalpy_of_reaction_pred": 57.246008834656095, - "enthalpy_of_reaction_ref": 55.79982274392387, - "enthalpy_of_reaction_abs_error": 1.4461860907322261 - }, - "000743": { - "activation_energy_pred": 99.04325210652314, - "activation_energy_ref": 100.76748855051119, - "activation_energy_abs_error": 1.7242364439880475, - "enthalpy_of_reaction_pred": 98.17622954942635, - "enthalpy_of_reaction_ref": 98.46730107627809, - "enthalpy_of_reaction_abs_error": 0.29107152685173787 - }, - "001691": { - "activation_energy_pred": 52.201513956999406, - "activation_energy_ref": 52.86617834671051, - "activation_energy_abs_error": 0.6646643897111062, - "enthalpy_of_reaction_pred": 17.115250477712834, - "enthalpy_of_reaction_ref": 18.947077281336533, - "enthalpy_of_reaction_abs_error": 1.8318268036236987 - }, - "005231": { - "activation_energy_pred": 105.2700504711247, - "activation_energy_ref": 105.73893669489189, - "activation_energy_abs_error": 0.4688862237671856, - "enthalpy_of_reaction_pred": 66.74947686307132, - "enthalpy_of_reaction_ref": 48.173525999940466, - "enthalpy_of_reaction_abs_error": 18.575950863130856 - }, - "002828": { - "activation_energy_pred": 76.51192565527163, - "activation_energy_ref": 80.47116893634666, - "activation_energy_abs_error": 3.9592432810750324, - "enthalpy_of_reaction_pred": -0.5967817600758281, - "enthalpy_of_reaction_ref": 0.04596374952234328, - "enthalpy_of_reaction_abs_error": 0.6427455095981713 - }, - "011403": { - "activation_energy_pred": 103.09686406177934, - "activation_energy_ref": 107.66409546748037, - "activation_energy_abs_error": 4.567231405701023, - "enthalpy_of_reaction_pred": 21.619263761327602, - "enthalpy_of_reaction_ref": 22.72122584687895, - "enthalpy_of_reaction_abs_error": 1.1019620855513494 - }, - "007566": { - "activation_energy_pred": 70.15000689218869, - "activation_energy_ref": 73.2808431686426, - "activation_energy_abs_error": 3.1308362764539197, - "enthalpy_of_reaction_pred": 68.12320091456058, - "enthalpy_of_reaction_ref": 69.6028151831124, - "enthalpy_of_reaction_abs_error": 1.4796142685518134 - }, - "002014": { - "activation_energy_pred": 55.489443654048955, - "activation_energy_ref": 57.760857926128665, - "activation_energy_abs_error": 2.27141427207971, - "enthalpy_of_reaction_pred": -34.759722516231705, - "enthalpy_of_reaction_ref": -33.91630958960741, - "enthalpy_of_reaction_abs_error": 0.8434129266242962 - }, - "006686": { - "activation_energy_pred": 124.62604755739449, - "activation_energy_ref": 129.97631692918367, - "activation_energy_abs_error": 5.350269371789182, - "enthalpy_of_reaction_pred": 53.552717942075105, - "enthalpy_of_reaction_ref": 54.799734513566364, - "enthalpy_of_reaction_abs_error": 1.2470165714912582 - }, - "011631": { - "activation_energy_pred": 91.27382919230149, - "activation_energy_ref": 92.74940201369463, - "activation_energy_abs_error": 1.4755728213931434, - "enthalpy_of_reaction_pred": 60.849219461524626, - "enthalpy_of_reaction_ref": 63.65413289083517, - "enthalpy_of_reaction_abs_error": 2.8049134293105453 - }, - "007754": { - "activation_energy_pred": 106.76763488788856, - "activation_energy_ref": 108.63231814041501, - "activation_energy_abs_error": 1.8646832525264472, - "enthalpy_of_reaction_pred": 28.105042889685137, - "enthalpy_of_reaction_ref": 28.821032683510566, - "enthalpy_of_reaction_abs_error": 0.7159897938254289 - }, - "002226": { - "activation_energy_pred": 101.35155891437898, - "activation_energy_ref": 102.93527523291414, - "activation_energy_abs_error": 1.5837163185351528, - "enthalpy_of_reaction_pred": 29.140965944941854, - "enthalpy_of_reaction_ref": 28.51794361055363, - "enthalpy_of_reaction_abs_error": 0.6230223343882244 - }, - "000571": { - "activation_energy_pred": 104.25664748231065, - "activation_energy_ref": 108.59854388743406, - "activation_energy_abs_error": 4.341896405123407, - "enthalpy_of_reaction_pred": 19.70505811579642, - "enthalpy_of_reaction_ref": 20.53568077253294, - "enthalpy_of_reaction_abs_error": 0.8306226567365229 - }, - "005003": { - "activation_energy_pred": 86.06043381654308, - "activation_energy_ref": 89.01908962693415, - "activation_energy_abs_error": 2.9586558103910647, - "enthalpy_of_reaction_pred": 61.73876208506408, - "enthalpy_of_reaction_ref": 58.42862857185537, - "enthalpy_of_reaction_abs_error": 3.3101335132087115 - }, - "003569": { - "activation_energy_pred": 76.99610708325054, - "activation_energy_ref": 80.6434755641967, - "activation_energy_abs_error": 3.64736848094617, - "enthalpy_of_reaction_pred": 0.9908829223713838, - "enthalpy_of_reaction_ref": 0.8108918717771303, - "enthalpy_of_reaction_abs_error": 0.17999105059425347 - }, - "008181": { - "activation_energy_pred": 99.47113336846814, - "activation_energy_ref": 104.02864305695402, - "activation_energy_abs_error": 4.5575096884858795, - "enthalpy_of_reaction_pred": 88.2561402922729, - "enthalpy_of_reaction_ref": 89.19910464365967, - "enthalpy_of_reaction_abs_error": 0.9429643513867632 - }, - "010942": { - "activation_energy_pred": 86.70225570944604, - "activation_energy_ref": 88.47564692675951, - "activation_energy_abs_error": 1.773391217313474, - "enthalpy_of_reaction_pred": 57.13340850255918, - "enthalpy_of_reaction_ref": 49.23800335160922, - "enthalpy_of_reaction_abs_error": 7.895405150949955 - }, - "011890": { - "activation_energy_pred": 58.86745361672365, - "activation_energy_ref": 60.32148177738418, - "activation_energy_abs_error": 1.4540281606605276, - "enthalpy_of_reaction_pred": 22.992987812816864, - "enthalpy_of_reaction_ref": 15.066216592123965, - "enthalpy_of_reaction_abs_error": 7.926771220692899 - }, - "009053": { - "activation_energy_pred": 90.7783877311158, - "activation_energy_ref": 91.83665939662023, - "activation_energy_abs_error": 1.058271665504435, - "enthalpy_of_reaction_pred": 26.641238572541624, - "enthalpy_of_reaction_ref": 23.446377588348696, - "enthalpy_of_reaction_abs_error": 3.1948609841929283 - }, - "006827": { - "activation_energy_pred": 88.18858009303221, - "activation_energy_ref": 89.41623194993008, - "activation_energy_abs_error": 1.2276518568978645, - "enthalpy_of_reaction_pred": 13.30935925306403, - "enthalpy_of_reaction_ref": 14.569456077064388, - "enthalpy_of_reaction_abs_error": 1.2600968240003567 - }, - "001830": { - "activation_energy_pred": 87.90707926280447, - "activation_energy_ref": 92.48752914203214, - "activation_energy_abs_error": 4.580449879227672, - "enthalpy_of_reaction_pred": 37.55221075206646, - "enthalpy_of_reaction_ref": 37.59376854955917, - "enthalpy_of_reaction_abs_error": 0.0415577974927146 - }, - "006229": { - "activation_energy_pred": 119.96439380888478, - "activation_energy_ref": 125.02678279540851, - "activation_energy_abs_error": 5.062388986523729, - "enthalpy_of_reaction_pred": 44.330750743916724, - "enthalpy_of_reaction_ref": 40.65215467198868, - "enthalpy_of_reaction_abs_error": 3.678596071928041 - }, - "002689": { - "activation_energy_pred": 73.93337805042393, - "activation_energy_ref": 76.0269546720665, - "activation_energy_abs_error": 2.093576621642569, - "enthalpy_of_reaction_pred": 7.679342648567399, - "enthalpy_of_reaction_ref": 8.523942424915731, - "enthalpy_of_reaction_abs_error": 0.8445997763483319 - }, - "009261": { - "activation_energy_pred": 110.16816491703503, - "activation_energy_ref": 112.67985155218048, - "activation_energy_abs_error": 2.511686635145452, - "enthalpy_of_reaction_pred": 34.973663147189654, - "enthalpy_of_reaction_ref": 34.35392614669399, - "enthalpy_of_reaction_abs_error": 0.619737000495661 - }, - "004926": { - "activation_energy_pred": 80.91459863999626, - "activation_energy_ref": 79.8644666946202, - "activation_energy_abs_error": 1.0501319453760516, - "enthalpy_of_reaction_pred": 73.30281619069865, - "enthalpy_of_reaction_ref": 71.52894352053409, - "enthalpy_of_reaction_abs_error": 1.7738726701645646 - }, - "001468": { - "activation_energy_pred": 109.43626275844872, - "activation_energy_ref": 114.49486792064272, - "activation_energy_abs_error": 5.058605162193999, - "enthalpy_of_reaction_pred": 95.36122124717804, - "enthalpy_of_reaction_ref": 89.61349193038768, - "enthalpy_of_reaction_abs_error": 5.747729316790355 - }, - "010728": { - "activation_energy_pred": 105.73171183269005, - "activation_energy_ref": 108.99294750820263, - "activation_energy_abs_error": 3.26123567551258, - "enthalpy_of_reaction_pred": 102.21858147147577, - "enthalpy_of_reaction_ref": 105.35494565227418, - "enthalpy_of_reaction_abs_error": 3.1363641807984095 - }, - "009605": { - "activation_energy_pred": 111.31668830433046, - "activation_energy_ref": 113.159181548981, - "activation_energy_abs_error": 1.8424932446505409, - "enthalpy_of_reaction_pred": 31.460532785975374, - "enthalpy_of_reaction_ref": 34.6074171862856, - "enthalpy_of_reaction_abs_error": 3.1468844003102276 - }, - "003931": { - "activation_energy_pred": 102.98426372968243, - "activation_energy_ref": 102.39626375347143, - "activation_energy_abs_error": 0.5879999762109946, - "enthalpy_of_reaction_pred": 75.70120326423785, - "enthalpy_of_reaction_ref": 70.56638775998726, - "enthalpy_of_reaction_abs_error": 5.134815504250582 - }, - "009437": { - "activation_energy_pred": 126.85553413280286, - "activation_energy_ref": 127.27838227566099, - "activation_energy_abs_error": 0.422848142858129, - "enthalpy_of_reaction_pred": 49.92698724879301, - "enthalpy_of_reaction_ref": 49.47276762666297, - "enthalpy_of_reaction_abs_error": 0.4542196221300401 - }, - "000788": { - "activation_energy_pred": 49.49910598684801, - "activation_energy_ref": 50.9731545841787, - "activation_energy_abs_error": 1.4740485973306932, - "enthalpy_of_reaction_pred": 23.78119013743708, - "enthalpy_of_reaction_ref": 22.372503721911926, - "enthalpy_of_reaction_abs_error": 1.4086864155251533 - }, - "004328": { - "activation_energy_pred": 95.02342025091639, - "activation_energy_ref": 105.46924141593627, - "activation_energy_abs_error": 10.44582116501988, - "enthalpy_of_reaction_pred": 35.27768404386006, - "enthalpy_of_reaction_ref": 33.56831204981427, - "enthalpy_of_reaction_abs_error": 1.7093719940457959 - }, - "005800": { - "activation_energy_pred": 81.71406099785236, - "activation_energy_ref": 82.66395365001517, - "activation_energy_abs_error": 0.9498926521628164, - "enthalpy_of_reaction_pred": 69.81220589589793, - "enthalpy_of_reaction_ref": 68.41877782825031, - "enthalpy_of_reaction_abs_error": 1.3934280676476192 - }, - "002219": { - "activation_energy_pred": 75.18324173660949, - "activation_energy_ref": 77.19384777845698, - "activation_energy_abs_error": 2.0106060418474954, - "enthalpy_of_reaction_pred": 29.343646542693023, - "enthalpy_of_reaction_ref": 30.528125583950896, - "enthalpy_of_reaction_abs_error": 1.1844790412578732 - }, - "008723": { - "activation_energy_pred": 72.76233459665673, - "activation_energy_ref": 70.94240874229581, - "activation_energy_abs_error": 1.8199258543609176, - "enthalpy_of_reaction_pred": 41.639602806943, - "enthalpy_of_reaction_ref": 43.08607796445722, - "enthalpy_of_reaction_abs_error": 1.4464751575142145 - }, - "002817": { - "activation_energy_pred": 90.99232836207375, - "activation_energy_ref": 93.81097707134904, - "activation_energy_abs_error": 2.818648709275294, - "enthalpy_of_reaction_pred": 83.14408521537553, - "enthalpy_of_reaction_ref": 85.42824962429586, - "enthalpy_of_reaction_abs_error": 2.284164408920333 - }, - "007559": { - "activation_energy_pred": 71.12962978138239, - "activation_energy_ref": 73.69591387591208, - "activation_energy_abs_error": 2.566284094529692, - "enthalpy_of_reaction_pred": 27.89110225875629, - "enthalpy_of_reaction_ref": 30.234091660706326, - "enthalpy_of_reaction_abs_error": 2.3429894019500352 - }, - "008511": { - "activation_energy_pred": 45.9409354928066, - "activation_energy_ref": 62.22761013361742, - "activation_energy_abs_error": 16.286674640810816, - "enthalpy_of_reaction_pred": 25.830516181478743, - "enthalpy_of_reaction_ref": 23.584924458758906, - "enthalpy_of_reaction_abs_error": 2.245591722719837 - }, - "008949": { - "activation_energy_pred": 60.10605726973154, - "activation_energy_ref": 58.70303594478173, - "activation_energy_abs_error": 1.4030213249498047, - "enthalpy_of_reaction_pred": 29.613887339713983, - "enthalpy_of_reaction_ref": 29.452637700509513, - "enthalpy_of_reaction_abs_error": 0.16124963920447044 - }, - "011058": { - "activation_energy_pred": 68.21328118024394, - "activation_energy_ref": 68.29858849578886, - "activation_energy_abs_error": 0.08530731554492377, - "enthalpy_of_reaction_pred": 65.69103374140104, - "enthalpy_of_reaction_ref": 65.74349406958208, - "enthalpy_of_reaction_abs_error": 0.052460328181041405 - }, - "007901": { - "activation_energy_pred": 64.90283141680993, - "activation_energy_ref": 65.91476003581192, - "activation_energy_abs_error": 1.011928619001992, - "enthalpy_of_reaction_pred": 20.808541370293824, - "enthalpy_of_reaction_ref": 16.63013718734146, - "enthalpy_of_reaction_abs_error": 4.178404182952363 - }, - "008175": { - "activation_energy_pred": 106.18211316104862, - "activation_energy_ref": 112.60559352699784, - "activation_energy_abs_error": 6.423480365949217, - "enthalpy_of_reaction_pred": 87.24273730345885, - "enthalpy_of_reaction_ref": 88.91175551584456, - "enthalpy_of_reaction_abs_error": 1.6690182123857085 - }, - "011864": { - "activation_energy_pred": 70.96072928325157, - "activation_energy_ref": 74.24612483030069, - "activation_energy_abs_error": 3.28539554704912, - "enthalpy_of_reaction_pred": 27.857322159106843, - "enthalpy_of_reaction_ref": 29.724210550513817, - "enthalpy_of_reaction_abs_error": 1.8668883914069738 - }, - "000318": { - "activation_energy_pred": 92.9853542400815, - "activation_energy_ref": 95.20327320406795, - "activation_energy_abs_error": 2.217918963986449, - "enthalpy_of_reaction_pred": 71.05080954890582, - "enthalpy_of_reaction_ref": 68.6862573713006, - "enthalpy_of_reaction_abs_error": 2.364552177605219 - }, - "005458": { - "activation_energy_pred": 95.23736088187434, - "activation_energy_ref": 95.89070980777615, - "activation_energy_abs_error": 0.6533489259018097, - "enthalpy_of_reaction_pred": 74.94678103923798, - "enthalpy_of_reaction_ref": 75.57855574562564, - "enthalpy_of_reaction_abs_error": 0.6317747063876595 - }, - "000916": { - "activation_energy_pred": 129.11880080780247, - "activation_energy_ref": 131.13137194429873, - "activation_energy_abs_error": 2.0125711364962626, - "enthalpy_of_reaction_pred": 97.81590848675114, - "enthalpy_of_reaction_ref": 96.70253811194561, - "enthalpy_of_reaction_abs_error": 1.1133703748055268 - }, - "008347": { - "activation_energy_pred": 70.42024768920965, - "activation_energy_ref": 90.996017427271, - "activation_energy_abs_error": 20.575769738061354, - "enthalpy_of_reaction_pred": 23.263228609837824, - "enthalpy_of_reaction_ref": 33.77915246432531, - "enthalpy_of_reaction_abs_error": 10.515923854487482 - }, - "009295": { - "activation_energy_pred": 89.62986434379127, - "activation_energy_ref": 91.71649503905792, - "activation_energy_abs_error": 2.086630695266649, - "enthalpy_of_reaction_pred": 38.17151257855585, - "enthalpy_of_reaction_ref": 39.70086433761753, - "enthalpy_of_reaction_abs_error": 1.529351759061683 - }, - "011636": { - "activation_energy_pred": 83.63952667659032, - "activation_energy_ref": 85.17152038490167, - "activation_energy_abs_error": 1.5319937083113473, - "enthalpy_of_reaction_pred": 16.169407688139472, - "enthalpy_of_reaction_ref": 15.517493276973255, - "enthalpy_of_reaction_abs_error": 0.6519144111662172 - }, - "006681": { - "activation_energy_pred": 98.00732905129553, - "activation_energy_ref": 99.40677233287715, - "activation_energy_abs_error": 1.3994432815816253, - "enthalpy_of_reaction_pred": 2.657367837324273, - "enthalpy_of_reaction_ref": 3.2951099212805275, - "enthalpy_of_reaction_abs_error": 0.6377420839562546 - }, - "007753": { - "activation_energy_pred": 94.80947961992933, - "activation_energy_ref": 98.4944052802748, - "activation_energy_abs_error": 3.6849256603454705, - "enthalpy_of_reaction_pred": 0.0, - "enthalpy_of_reaction_ref": -0.33802340252441354, - "enthalpy_of_reaction_abs_error": 0.33802340252441354 - }, - "002221": { - "activation_energy_pred": 68.87762313956046, - "activation_energy_ref": 70.43151131781633, - "activation_energy_abs_error": 1.5538881782558747, - "enthalpy_of_reaction_pred": 55.174162724171765, - "enthalpy_of_reaction_ref": 53.30978717983817, - "enthalpy_of_reaction_abs_error": 1.8643755443335976 - }, - "000576": { - "activation_energy_pred": 99.35853303640033, - "activation_energy_ref": 102.67994308052585, - "activation_energy_abs_error": 3.321410044125514, - "enthalpy_of_reaction_pred": 10.122769854933722, - "enthalpy_of_reaction_ref": 12.063794586341828, - "enthalpy_of_reaction_abs_error": 1.9410247314081062 - }, - "005838": { - "activation_energy_pred": 90.08026567214984, - "activation_energy_ref": 92.28659722727025, - "activation_energy_abs_error": 2.206331555120414, - "enthalpy_of_reaction_pred": 20.538300573272863, - "enthalpy_of_reaction_ref": 19.82652631777455, - "enthalpy_of_reaction_abs_error": 0.7117742554983124 - }, - "005004": { - "activation_energy_pred": 44.63477164055803, - "activation_energy_ref": 46.43743381695822, - "activation_energy_abs_error": 1.8026621764001902, - "enthalpy_of_reaction_pred": -15.989247156801866, - "enthalpy_of_reaction_ref": -14.726577917521354, - "enthalpy_of_reaction_abs_error": 1.2626692392805126 - }, - "000744": { - "activation_energy_pred": 73.25777605787152, - "activation_energy_ref": 75.85234094291809, - "activation_energy_abs_error": 2.594564885046566, - "enthalpy_of_reaction_pred": 8.38872474071104, - "enthalpy_of_reaction_ref": 10.073276813869597, - "enthalpy_of_reaction_abs_error": 1.6845520731585566 - }, - "001696": { - "activation_energy_pred": 70.25134719107882, - "activation_energy_ref": 71.2144791445462, - "activation_energy_abs_error": 0.9631319534673821, - "enthalpy_of_reaction_pred": -22.182265421753982, - "enthalpy_of_reaction_ref": -24.381962176936213, - "enthalpy_of_reaction_abs_error": 2.199696755182231 - }, - "005236": { - "activation_energy_pred": 104.62822857819265, - "activation_energy_ref": 105.38999895771849, - "activation_energy_abs_error": 0.7617703795258421, - "enthalpy_of_reaction_pred": 28.476623985596234, - "enthalpy_of_reaction_ref": 29.55878086143639, - "enthalpy_of_reaction_abs_error": 1.0821568758401554 - }, - "011404": { - "activation_energy_pred": 74.20361884741578, - "activation_energy_ref": 74.99332549682003, - "activation_energy_abs_error": 0.789706649404252, - "enthalpy_of_reaction_pred": 70.80308881829842, - "enthalpy_of_reaction_ref": 69.55539761966793, - "enthalpy_of_reaction_abs_error": 1.2476911986304913 - }, - "007561": { - "activation_energy_pred": 69.27172430188511, - "activation_energy_ref": 73.47495970327873, - "activation_energy_abs_error": 4.203235401393613, - "enthalpy_of_reaction_pred": -17.486831573594827, - "enthalpy_of_reaction_ref": -17.261794601363363, - "enthalpy_of_reaction_abs_error": 0.22503697223146446 - }, - "002013": { - "activation_energy_pred": 58.72107318503549, - "activation_energy_ref": 60.45968866322073, - "activation_energy_abs_error": 1.7386154781852383, - "enthalpy_of_reaction_pred": 30.06428866807255, - "enthalpy_of_reaction_ref": 28.202508791175205, - "enthalpy_of_reaction_abs_error": 1.8617798768973444 - }, - "008529": { - "activation_energy_pred": 79.18055352580268, - "activation_energy_ref": 81.39453993199277, - "activation_energy_abs_error": 2.213986406190088, - "enthalpy_of_reaction_pred": 40.46855935320491, - "enthalpy_of_reaction_ref": 38.61274845391745, - "enthalpy_of_reaction_abs_error": 1.8558108992874622 - }, - "000320": { - "activation_energy_pred": 61.00685992647777, - "activation_energy_ref": 68.0447540829482, - "activation_energy_abs_error": 7.037894156470429, - "enthalpy_of_reaction_pred": 15.40372542993282, - "enthalpy_of_reaction_ref": 17.150639647967182, - "enthalpy_of_reaction_abs_error": 1.7469142180343624 - }, - "005652": { - "activation_energy_pred": 89.53978407810791, - "activation_energy_ref": 94.28444261586992, - "activation_energy_abs_error": 4.744658537762007, - "enthalpy_of_reaction_pred": 57.15592856897274, - "enthalpy_of_reaction_ref": 62.92669676398509, - "enthalpy_of_reaction_abs_error": 5.7707681950123515 - }, - "004780": { - "activation_energy_pred": 75.71246329744463, - "activation_energy_ref": 77.73727366139065, - "activation_energy_abs_error": 2.024810363946017, - "enthalpy_of_reaction_pred": 16.75492941500852, - "enthalpy_of_reaction_ref": 17.883172406611266, - "enthalpy_of_reaction_abs_error": 1.1282429916027468 - }, - "008971": { - "activation_energy_pred": 124.49092715891311, - "activation_energy_ref": 108.9335840473068, - "activation_energy_abs_error": 15.557343111606315, - "enthalpy_of_reaction_pred": 122.01371985292644, - "enthalpy_of_reaction_ref": 107.6794046900468, - "enthalpy_of_reaction_abs_error": 14.334315162879648 - }, - "007105": { - "activation_energy_pred": 82.80628421911388, - "activation_energy_ref": 82.13583981335978, - "activation_energy_abs_error": 0.6704444057540968, - "enthalpy_of_reaction_pred": 9.143146965740016, - "enthalpy_of_reaction_ref": 10.341114727576496, - "enthalpy_of_reaction_abs_error": 1.1979677618364803 - }, - "011060": { - "activation_energy_pred": 109.08720172898029, - "activation_energy_ref": 112.12657351983944, - "activation_energy_abs_error": 3.0393717908591498, - "enthalpy_of_reaction_pred": 2.7024079701513983, - "enthalpy_of_reaction_ref": 1.8765744808479212, - "enthalpy_of_reaction_abs_error": 0.8258334893034771 - }, - "007939": { - "activation_energy_pred": 99.67381396621931, - "activation_energy_ref": 101.6725632531743, - "activation_energy_abs_error": 1.9987492869549897, - "enthalpy_of_reaction_pred": 69.38432463395293, - "enthalpy_of_reaction_ref": 67.85564350499772, - "enthalpy_of_reaction_abs_error": 1.5286811289552134 - }, - "002477": { - "activation_energy_pred": 105.90061233082088, - "activation_energy_ref": 107.64416388474638, - "activation_energy_abs_error": 1.7435515539254993, - "enthalpy_of_reaction_pred": 38.396713242749684, - "enthalpy_of_reaction_ref": 35.42598211814766, - "enthalpy_of_reaction_abs_error": 2.9707311246020254 - }, - "007337": { - "activation_energy_pred": 58.39453222195152, - "activation_energy_ref": 60.058500159299, - "activation_energy_abs_error": 1.6639679373474792, - "enthalpy_of_reaction_pred": 67.71783971902914, - "enthalpy_of_reaction_ref": 44.15859019814525, - "enthalpy_of_reaction_abs_error": 23.559249520883895 - }, - "010380": { - "activation_energy_pred": 61.34466092273942, - "activation_energy_ref": 63.82295339004486, - "activation_energy_abs_error": 2.4782924673054367, - "enthalpy_of_reaction_pred": 39.072315235302085, - "enthalpy_of_reaction_ref": 38.66691532082041, - "enthalpy_of_reaction_abs_error": 0.4053999144816771 - }, - "011252": { - "activation_energy_pred": 74.1360586481751, - "activation_energy_ref": 74.77479376169504, - "activation_energy_abs_error": 0.6387351135199424, - "enthalpy_of_reaction_pred": 69.5870052317332, - "enthalpy_of_reaction_ref": 69.55193866207264, - "enthalpy_of_reaction_abs_error": 0.035066569660557434 - }, - "003797": { - "activation_energy_pred": 120.36975500438712, - "activation_energy_ref": 131.59218150170636, - "activation_energy_abs_error": 11.222426497319248, - "enthalpy_of_reaction_pred": 62.110343180946074, - "enthalpy_of_reaction_ref": 61.5853423505032, - "enthalpy_of_reaction_abs_error": 0.5250008304428775 - }, - "002645": { - "activation_energy_pred": 49.39776568795787, - "activation_energy_ref": 50.56441444324446, - "activation_energy_abs_error": 1.1666487552865874, - "enthalpy_of_reaction_pred": 25.40263491953374, - "enthalpy_of_reaction_ref": 30.58229728261358, - "enthalpy_of_reaction_abs_error": 5.179662363079842 - }, - "000112": { - "activation_energy_pred": 57.53876969809062, - "activation_energy_ref": 51.695874600991374, - "activation_energy_abs_error": 5.842895097099245, - "enthalpy_of_reaction_pred": -61.310880823089974, - "enthalpy_of_reaction_ref": -59.90361062096781, - "enthalpy_of_reaction_abs_error": 1.407270202122163 - }, - "005460": { - "activation_energy_pred": 92.87275390798459, - "activation_energy_ref": 95.20285321210395, - "activation_energy_abs_error": 2.330099304119358, - "enthalpy_of_reaction_pred": 67.62775945337489, - "enthalpy_of_reaction_ref": 71.7496731702995, - "enthalpy_of_reaction_abs_error": 4.12191371692461 - }, - "001206": { - "activation_energy_pred": 77.43524837840232, - "activation_energy_ref": 77.78569203964435, - "activation_energy_abs_error": 0.350443661242025, - "enthalpy_of_reaction_pred": 4.222512453387026, - "enthalpy_of_reaction_ref": -1.0883975726610515, - "enthalpy_of_reaction_abs_error": 5.310910026048077 - }, - "004774": { - "activation_energy_pred": 113.54617487973883, - "activation_energy_ref": 114.30209067938267, - "activation_energy_abs_error": 0.7559157996438444, - "enthalpy_of_reaction_pred": 37.788671449467074, - "enthalpy_of_reaction_ref": 35.377942567371065, - "enthalpy_of_reaction_abs_error": 2.4107288820960093 - }, - "008985": { - "activation_energy_pred": 120.752596133505, - "activation_energy_ref": 123.32376330974512, - "activation_energy_abs_error": 2.571167176240124, - "enthalpy_of_reaction_pred": 121.40567805964383, - "enthalpy_of_reaction_ref": 109.14525258608046, - "enthalpy_of_reaction_abs_error": 12.260425473563373 - }, - "010146": { - "activation_energy_pred": 63.16878630258725, - "activation_energy_ref": 62.56213780652615, - "activation_energy_abs_error": 0.6066484960610978, - "enthalpy_of_reaction_pred": 50.19722804578487, - "enthalpy_of_reaction_ref": 52.67791365151061, - "enthalpy_of_reaction_abs_error": 2.480685605725739 - }, - "006023": { - "activation_energy_pred": 102.24110153788934, - "activation_energy_ref": 103.09961173779448, - "activation_energy_abs_error": 0.8585101999051403, - "enthalpy_of_reaction_pred": 14.243942009401508, - "enthalpy_of_reaction_ref": 13.836302523355698, - "enthalpy_of_reaction_abs_error": 0.40763948604580946 - }, - "011094": { - "activation_energy_pred": 102.64646273339167, - "activation_energy_ref": 104.33609074773267, - "activation_energy_abs_error": 1.6896280143409967, - "enthalpy_of_reaction_pred": 73.91085798398126, - "enthalpy_of_reaction_ref": 68.01567535771756, - "enthalpy_of_reaction_abs_error": 5.895182626263704 - }, - "009857": { - "activation_energy_pred": 70.57788815413369, - "activation_energy_ref": 72.52333785564406, - "activation_energy_abs_error": 1.9454497015103698, - "enthalpy_of_reaction_pred": 26.033196779259015, - "enthalpy_of_reaction_ref": 29.226263352291426, - "enthalpy_of_reaction_abs_error": 3.193066573032411 - }, - "003551": { - "activation_energy_pred": 92.56873301134328, - "activation_energy_ref": 104.73942125518806, - "activation_energy_abs_error": 12.17068824384478, - "enthalpy_of_reaction_pred": 39.66909699534881, - "enthalpy_of_reaction_ref": 36.008069987932686, - "enthalpy_of_reaction_abs_error": 3.6610270074161235 - }, - "002483": { - "activation_energy_pred": 107.37567668120028, - "activation_energy_ref": 109.9525205907994, - "activation_energy_abs_error": 2.57684390959912, - "enthalpy_of_reaction_pred": 56.21008577942848, - "enthalpy_of_reaction_ref": 57.99481560057029, - "enthalpy_of_reaction_abs_error": 1.7847298211418092 - }, - "010374": { - "activation_energy_pred": 78.57251173254917, - "activation_energy_ref": 78.16355024420773, - "activation_energy_abs_error": 0.40896148834144697, - "enthalpy_of_reaction_pred": 52.87711594955181, - "enthalpy_of_reaction_ref": 42.23947879689513, - "enthalpy_of_reaction_abs_error": 10.63763715265668 - }, - "006211": { - "activation_energy_pred": 78.68511206461699, - "activation_energy_ref": 83.96746867883485, - "activation_energy_abs_error": 5.282356614217861, - "enthalpy_of_reaction_pred": 45.490534164448036, - "enthalpy_of_reaction_ref": 46.62824682801147, - "enthalpy_of_reaction_abs_error": 1.137712663563434 - }, - "003763": { - "activation_energy_pred": 139.08393019781215, - "activation_energy_ref": 142.45008916786173, - "activation_energy_abs_error": 3.3661589700495824, - "enthalpy_of_reaction_pred": 86.06043381654308, - "enthalpy_of_reaction_ref": 85.58227012481075, - "enthalpy_of_reaction_abs_error": 0.478163691732334 - }, - "009259": { - "activation_energy_pred": 124.46840709249955, - "activation_energy_ref": 130.84749532831484, - "activation_energy_abs_error": 6.3790882358152885, - "enthalpy_of_reaction_pred": 68.93392330562347, - "enthalpy_of_reaction_ref": 73.5815407402988, - "enthalpy_of_reaction_abs_error": 4.64761743467534 - }, - "001034": { - "activation_energy_pred": 92.72637347626733, - "activation_energy_ref": 98.08755770788412, - "activation_energy_abs_error": 5.3611842316167895, - "enthalpy_of_reaction_pred": 74.07975848211208, - "enthalpy_of_reaction_ref": 63.98460321317543, - "enthalpy_of_reaction_abs_error": 10.09515526893665 - }, - "005494": { - "activation_energy_pred": 64.90283141678083, - "activation_energy_ref": 65.46269501087954, - "activation_energy_abs_error": 0.5598635940987151, - "enthalpy_of_reaction_pred": 19.738838215416763, - "enthalpy_of_reaction_ref": 17.924959515978117, - "enthalpy_of_reaction_abs_error": 1.8138786994386464 - }, - "001808": { - "activation_energy_pred": 127.37349566043122, - "activation_energy_ref": 134.3247118180734, - "activation_energy_abs_error": 6.951216157642193, - "enthalpy_of_reaction_pred": -0.28150083022774197, - "enthalpy_of_reaction_ref": -0.43522323603974655, - "enthalpy_of_reaction_abs_error": 0.15372240581200458 - }, - "004546": { - "activation_energy_pred": 50.72644960664911, - "activation_energy_ref": 51.78636591913528, - "activation_energy_abs_error": 1.0599163124861661, - "enthalpy_of_reaction_pred": 24.11899113372783, - "enthalpy_of_reaction_ref": 25.343034191406332, - "enthalpy_of_reaction_abs_error": 1.2240430576785002 - }, - "006675": { - "activation_energy_pred": 66.92963739437982, - "activation_energy_ref": 76.32672208646545, - "activation_energy_abs_error": 9.397084692085627, - "enthalpy_of_reaction_pred": -10.899712146347156, - "enthalpy_of_reaction_ref": -11.129009256575955, - "enthalpy_of_reaction_abs_error": 0.22929711022879928 - }, - "010710": { - "activation_energy_pred": 89.855065007956, - "activation_energy_ref": 92.31695877001039, - "activation_energy_abs_error": 2.4618937620543875, - "enthalpy_of_reaction_pred": 24.09647106731427, - "enthalpy_of_reaction_ref": 26.699980771460105, - "enthalpy_of_reaction_abs_error": 2.6035097041458357 - }, - "003307": { - "activation_energy_pred": 84.76552999750129, - "activation_energy_ref": 87.37502553273225, - "activation_energy_abs_error": 2.6094955352309626, - "enthalpy_of_reaction_pred": 78.88779266239726, - "enthalpy_of_reaction_ref": 79.62616332896869, - "enthalpy_of_reaction_abs_error": 0.7383706665714271 - }, - "000582": { - "activation_energy_pred": 94.2126978598535, - "activation_energy_ref": 94.54386280404287, - "activation_energy_abs_error": 0.3311649441893678, - "enthalpy_of_reaction_pred": 75.59986296534771, - "enthalpy_of_reaction_ref": 74.29599037076696, - "enthalpy_of_reaction_abs_error": 1.3038725945807528 - }, - "001450": { - "activation_energy_pred": 81.8154012967425, - "activation_energy_ref": 85.28720237972448, - "activation_energy_abs_error": 3.471801082981983, - "enthalpy_of_reaction_pred": 75.10442150416202, - "enthalpy_of_reaction_ref": 77.25211190548725, - "enthalpy_of_reaction_abs_error": 2.147690401325235 - }, - "004122": { - "activation_energy_pred": 87.46793796765269, - "activation_energy_ref": 90.54842190112686, - "activation_energy_abs_error": 3.08048393347417, - "enthalpy_of_reaction_pred": 61.727502051828196, - "enthalpy_of_reaction_ref": 60.33507564011961, - "enthalpy_of_reaction_abs_error": 1.392426411708584 - }, - "001662": { - "activation_energy_pred": 113.47861468049814, - "activation_energy_ref": 123.82928969265777, - "activation_energy_abs_error": 10.350675012159627, - "enthalpy_of_reaction_pred": -5.922777467931155, - "enthalpy_of_reaction_ref": -6.019325360946823, - "enthalpy_of_reaction_abs_error": 0.0965478930156678 - }, - "004310": { - "activation_energy_pred": 69.09156377054751, - "activation_energy_ref": 71.2720052577206, - "activation_energy_abs_error": 2.180441487173084, - "enthalpy_of_reaction_pred": 63.61918763096037, - "enthalpy_of_reaction_ref": 65.7910460455023, - "enthalpy_of_reaction_abs_error": 2.17185841454193 - }, - "006447": { - "activation_energy_pred": 72.109252670547, - "activation_energy_ref": 73.85736553152674, - "activation_energy_abs_error": 1.7481128609797452, - "enthalpy_of_reaction_pred": 8.625185438111657, - "enthalpy_of_reaction_ref": 10.061316922947299, - "enthalpy_of_reaction_abs_error": 1.4361314848356415 - }, - "003909": { - "activation_energy_pred": 88.9993024840951, - "activation_energy_ref": 90.89858290523989, - "activation_energy_abs_error": 1.8992804211447947, - "enthalpy_of_reaction_pred": 81.79288123029983, - "enthalpy_of_reaction_ref": 82.00783183870954, - "enthalpy_of_reaction_abs_error": 0.21495060840970837 - }, - "010522": { - "activation_energy_pred": 83.36928587956936, - "activation_energy_ref": 84.79907193937106, - "activation_energy_abs_error": 1.4297860598016996, - "enthalpy_of_reaction_pred": 50.2422681786411, - "enthalpy_of_reaction_ref": 51.32475540871383, - "enthalpy_of_reaction_abs_error": 1.0824872300727293 - }, - "007595": { - "activation_energy_pred": 44.38705090995063, - "activation_energy_ref": 45.10362175325281, - "activation_energy_abs_error": 0.7165708433021791, - "enthalpy_of_reaction_pred": 8.422504840331385, - "enthalpy_of_reaction_ref": 9.370119466941105, - "enthalpy_of_reaction_abs_error": 0.9476146266097203 - }, - "003135": { - "activation_energy_pred": 114.19925680587767, - "activation_energy_ref": 116.79213126358809, - "activation_energy_abs_error": 2.5928744577104226, - "enthalpy_of_reaction_pred": 86.85989617437008, - "enthalpy_of_reaction_ref": 84.53076264049741, - "enthalpy_of_reaction_abs_error": 2.329133533872664 - }, - "000911": { - "activation_energy_pred": 126.48395303689176, - "activation_energy_ref": 126.0560940154246, - "activation_energy_abs_error": 0.4278590214671567, - "enthalpy_of_reaction_pred": 117.1268654401938, - "enthalpy_of_reaction_ref": 109.91362786878017, - "enthalpy_of_reaction_abs_error": 7.213237571413629 - }, - "007308": { - "activation_energy_pred": 99.89901463041315, - "activation_energy_ref": 102.27959926711628, - "activation_energy_abs_error": 2.3805846367031336, - "enthalpy_of_reaction_pred": 21.1913824993826, - "enthalpy_of_reaction_ref": 22.417280913796276, - "enthalpy_of_reaction_abs_error": 1.2258984144136775 - }, - "008340": { - "activation_energy_pred": 65.7811140070844, - "activation_energy_ref": 65.92412297878764, - "activation_energy_abs_error": 0.14300897170323879, - "enthalpy_of_reaction_pred": 5.675056737352861, - "enthalpy_of_reaction_ref": 6.018893822678365, - "enthalpy_of_reaction_abs_error": 0.3438370853255037 - }, - "009292": { - "activation_energy_pred": 98.97569190725335, - "activation_energy_ref": 100.36157377093332, - "activation_energy_abs_error": 1.3858818636799697, - "enthalpy_of_reaction_pred": 19.862698580691358, - "enthalpy_of_reaction_ref": 19.98151305731153, - "enthalpy_of_reaction_abs_error": 0.11881447662017308 - }, - "008172": { - "activation_energy_pred": 65.39827287796652, - "activation_energy_ref": 67.65860239978065, - "activation_energy_abs_error": 2.2603295218141284, - "enthalpy_of_reaction_pred": 18.534014662058325, - "enthalpy_of_reaction_ref": 18.629914049990475, - "enthalpy_of_reaction_abs_error": 0.0958993879321497 - }, - "007906": { - "activation_energy_pred": 133.61155405821046, - "activation_energy_ref": 135.7477697819122, - "activation_energy_abs_error": 2.1362157237017527, - "enthalpy_of_reaction_pred": 104.290427581931, - "enthalpy_of_reaction_ref": 98.35705400360166, - "enthalpy_of_reaction_abs_error": 5.933373578329338 - }, - "002448": { - "activation_energy_pred": 113.46735464729136, - "activation_energy_ref": 114.60826527903555, - "activation_energy_abs_error": 1.140910631744191, - "enthalpy_of_reaction_pred": 28.668044550169725, - "enthalpy_of_reaction_ref": 28.900559717265423, - "enthalpy_of_reaction_abs_error": 0.23251516709569842 - }, - "011863": { - "activation_energy_pred": 75.80254356312798, - "activation_energy_ref": 77.62057152448688, - "activation_energy_abs_error": 1.8180279613588937, - "enthalpy_of_reaction_pred": 23.62354967254214, - "enthalpy_of_reaction_ref": 23.60456876765238, - "enthalpy_of_reaction_abs_error": 0.018980904889758676 - }, - "002810": { - "activation_energy_pred": 106.04699276250903, - "activation_energy_ref": 107.96447263282607, - "activation_energy_abs_error": 1.9174798703170381, - "enthalpy_of_reaction_pred": 77.96446993923746, - "enthalpy_of_reaction_ref": 75.35081650156644, - "enthalpy_of_reaction_abs_error": 2.6136534376710188 - }, - "008516": { - "activation_energy_pred": 84.81057013032841, - "activation_energy_ref": 87.37932441174053, - "activation_energy_abs_error": 2.5687542814121116, - "enthalpy_of_reaction_pred": 58.37201215556706, - "enthalpy_of_reaction_ref": 61.59359190351097, - "enthalpy_of_reaction_abs_error": 3.221579747943906 - }, - "005209": { - "activation_energy_pred": 117.96010789767024, - "activation_energy_ref": 118.75843181481468, - "activation_energy_abs_error": 0.7983239171444438, - "enthalpy_of_reaction_pred": 22.407466085947817, - "enthalpy_of_reaction_ref": 22.316039856727002, - "enthalpy_of_reaction_abs_error": 0.091426229220815 - }, - "000549": { - "activation_energy_pred": 66.52427619890659, - "activation_energy_ref": 70.14035747465095, - "activation_energy_abs_error": 3.6160812757443637, - "enthalpy_of_reaction_pred": -0.7656822582066525, - "enthalpy_of_reaction_ref": -1.524391641287366, - "enthalpy_of_reaction_abs_error": 0.7587093830807135 - }, - "005807": { - "activation_energy_pred": 54.07067946973257, - "activation_energy_ref": 54.40135888350778, - "activation_energy_abs_error": 0.3306794137752149, - "enthalpy_of_reaction_pred": -24.01765083480859, - "enthalpy_of_reaction_ref": -24.175933128368342, - "enthalpy_of_reaction_abs_error": 0.15828229355975054 - }, - "011609": { - "activation_energy_pred": 77.6942291422165, - "activation_energy_ref": 76.27500802854775, - "activation_energy_abs_error": 1.4192211136687547, - "enthalpy_of_reaction_pred": 49.54414611967513, - "enthalpy_of_reaction_ref": 47.795259914244525, - "enthalpy_of_reaction_abs_error": 1.7488862054306082 - }, - "008724": { - "activation_energy_pred": 49.49910598684801, - "activation_energy_ref": 51.391597652691416, - "activation_energy_abs_error": 1.8924916658434086, - "enthalpy_of_reaction_pred": 25.064833923301194, - "enthalpy_of_reaction_ref": 25.358799613342853, - "enthalpy_of_reaction_abs_error": 0.2939656900416594 - }, - "006478": { - "activation_energy_pred": 62.02026291529182, - "activation_energy_ref": 63.104680846387055, - "activation_energy_abs_error": 1.0844179310952313, - "enthalpy_of_reaction_pred": 23.420869074761868, - "enthalpy_of_reaction_ref": 23.8321819450357, - "enthalpy_of_reaction_abs_error": 0.41131287027383223 - }, - "003936": { - "activation_energy_pred": 74.4963797108503, - "activation_energy_ref": 75.99282474679057, - "activation_energy_abs_error": 1.496445035940269, - "enthalpy_of_reaction_pred": 17.02517021202948, - "enthalpy_of_reaction_ref": 18.57269573022495, - "enthalpy_of_reaction_abs_error": 1.5475255181954708 - }, - "009430": { - "activation_energy_pred": 87.4003777683829, - "activation_energy_ref": 91.59163471451029, - "activation_energy_abs_error": 4.191256946127396, - "enthalpy_of_reaction_pred": 54.948962060007034, - "enthalpy_of_reaction_ref": 53.87813252984779, - "enthalpy_of_reaction_abs_error": 1.0708295301592443 - }, - "004921": { - "activation_energy_pred": 84.08992800494889, - "activation_energy_ref": 82.33921637953608, - "activation_energy_abs_error": 1.750711625412805, - "enthalpy_of_reaction_pred": 21.844464425492333, - "enthalpy_of_reaction_ref": 22.377075128257275, - "enthalpy_of_reaction_abs_error": 0.5326107027649414 - }, - "007798": { - "activation_energy_pred": 112.53277189092478, - "activation_energy_ref": 116.61384817294311, - "activation_energy_abs_error": 4.08107628201833, - "enthalpy_of_reaction_pred": 42.02244393606088, - "enthalpy_of_reaction_ref": 44.47416514038923, - "enthalpy_of_reaction_abs_error": 2.4517212043283507 - }, - "009602": { - "activation_energy_pred": 48.03530166967539, - "activation_energy_ref": 49.46333935993607, - "activation_energy_abs_error": 1.4280376902606804, - "enthalpy_of_reaction_pred": -13.444479651545407, - "enthalpy_of_reaction_ref": -12.983402156824013, - "enthalpy_of_reaction_abs_error": 0.46107749472139403 - }, - "003338": { - "activation_energy_pred": 59.543055609305156, - "activation_energy_ref": 64.43239646748407, - "activation_energy_abs_error": 4.889340858178912, - "enthalpy_of_reaction_pred": -17.621951972105308, - "enthalpy_of_reaction_ref": -16.109313881082926, - "enthalpy_of_reaction_abs_error": 1.5126380910223816 - }, - "001837": { - "activation_energy_pred": 89.32584344714996, - "activation_energy_ref": 91.49857587867882, - "activation_energy_abs_error": 2.172732431528857, - "enthalpy_of_reaction_pred": 39.65783696217113, - "enthalpy_of_reaction_ref": 39.27654947488918, - "enthalpy_of_reaction_abs_error": 0.38128748728195205 - }, - "004579": { - "activation_energy_pred": 64.47495015483582, - "activation_energy_ref": 66.14515389580629, - "activation_energy_abs_error": 1.6702037409704644, - "enthalpy_of_reaction_pred": -13.196758920967113, - "enthalpy_of_reaction_ref": -11.182754688052228, - "enthalpy_of_reaction_abs_error": 2.0140042329148855 - }, - "011299": { - "activation_energy_pred": 105.32635063715861, - "activation_energy_ref": 117.20674269666779, - "activation_energy_abs_error": 11.880392059509177, - "enthalpy_of_reaction_pred": 25.853036247892305, - "enthalpy_of_reaction_ref": 25.82963877977454, - "enthalpy_of_reaction_abs_error": 0.02339746811776422 - }, - "009266": { - "activation_energy_pred": 60.87173952793819, - "activation_energy_ref": 61.47710443750839, - "activation_energy_abs_error": 0.6053649095701985, - "enthalpy_of_reaction_pred": 51.27819123386871, - "enthalpy_of_reaction_ref": 55.2346747428237, - "enthalpy_of_reaction_abs_error": 3.956483508954989 - }, - "010179": { - "activation_energy_pred": 69.73338566345046, - "activation_energy_ref": 69.22353730117902, - "activation_energy_abs_error": 0.5098483622714411, - "enthalpy_of_reaction_pred": 37.4058303203783, - "enthalpy_of_reaction_ref": 34.107905920769554, - "enthalpy_of_reaction_abs_error": 3.297924399608746 - }, - "009868": { - "activation_energy_pred": 81.25239963628701, - "activation_energy_ref": 85.2001728429459, - "activation_energy_abs_error": 3.947773206658894, - "enthalpy_of_reaction_pred": 75.21702183622983, - "enthalpy_of_reaction_ref": 72.00723109868704, - "enthalpy_of_reaction_abs_error": 3.2097907375427894 - }, - "010945": { - "activation_energy_pred": 129.62550230222405, - "activation_energy_ref": 132.87540808322956, - "activation_energy_abs_error": 3.249905781005509, - "enthalpy_of_reaction_pred": 89.76498474230175, - "enthalpy_of_reaction_ref": 81.65387032358558, - "enthalpy_of_reaction_abs_error": 8.11111441871617 - }, - "008186": { - "activation_energy_pred": 106.76763488791767, - "activation_energy_ref": 107.82124422810739, - "activation_energy_abs_error": 1.0536093401897233, - "enthalpy_of_reaction_pred": 31.61817325092852, - "enthalpy_of_reaction_ref": 30.20314433783642, - "enthalpy_of_reaction_abs_error": 1.415028913092101 - }, - "006820": { - "activation_energy_pred": 70.60040822054725, - "activation_energy_ref": 76.75226592645049, - "activation_energy_abs_error": 6.1518577059032395, - "enthalpy_of_reaction_pred": 0.5404815940128174, - "enthalpy_of_reaction_ref": 0.1369048664928414, - "enthalpy_of_reaction_abs_error": 0.403576727519976 - }, - "009054": { - "activation_energy_pred": 81.0722391049203, - "activation_energy_ref": 84.30483614577679, - "activation_energy_abs_error": 3.23259704085649, - "enthalpy_of_reaction_pred": -6.913660390331643, - "enthalpy_of_reaction_ref": -5.966673678427469, - "enthalpy_of_reaction_abs_error": 0.9469867119041737 - }, - "011897": { - "activation_energy_pred": 56.88568777195178, - "activation_energy_ref": 53.65004941061488, - "activation_energy_abs_error": 3.235638361336896, - "enthalpy_of_reaction_pred": -9.976389423187356, - "enthalpy_of_reaction_ref": -9.029399656224996, - "enthalpy_of_reaction_abs_error": 0.9469897669623606 - }, - "001239": { - "activation_energy_pred": 68.2358012466575, - "activation_energy_ref": 68.8110768450133, - "activation_energy_abs_error": 0.5752755983558018, - "enthalpy_of_reaction_pred": 29.523807074059732, - "enthalpy_of_reaction_ref": 18.49388173542684, - "enthalpy_of_reaction_abs_error": 11.029925338632893 - }, - "005699": { - "activation_energy_pred": 65.97253457162878, - "activation_energy_ref": 67.73129171406617, - "activation_energy_abs_error": 1.7587571424373891, - "enthalpy_of_reaction_pred": -7.893283279525349, - "enthalpy_of_reaction_ref": -6.35452227271162, - "enthalpy_of_reaction_abs_error": 1.5387610068137292 - }, - "001068": { - "activation_energy_pred": 127.02443463093368, - "activation_energy_ref": 132.53003560373327, - "activation_energy_abs_error": 5.505600972799584, - "enthalpy_of_reaction_pred": 111.89094999802182, - "enthalpy_of_reaction_ref": 100.6961195160984, - "enthalpy_of_reaction_abs_error": 11.194830481923418 - }, - "000986": { - "activation_energy_pred": 68.06690074852668, - "activation_energy_ref": 68.56255015812349, - "activation_energy_abs_error": 0.49564940959680825, - "enthalpy_of_reaction_pred": 48.7672038282617, - "enthalpy_of_reaction_ref": 52.053173336869804, - "enthalpy_of_reaction_abs_error": 3.2859695086081047 - }, - "001854": { - "activation_energy_pred": 114.07539644054486, - "activation_energy_ref": 118.1057906729402, - "activation_energy_abs_error": 4.030394232395338, - "enthalpy_of_reaction_pred": 20.1441994109191, - "enthalpy_of_reaction_ref": 22.071429644624004, - "enthalpy_of_reaction_abs_error": 1.927230233704904 - }, - "010328": { - "activation_energy_pred": 111.69952943344833, - "activation_energy_ref": 111.99893238718505, - "activation_energy_abs_error": 0.2994029537367169, - "enthalpy_of_reaction_pred": 30.98761139123235, - "enthalpy_of_reaction_ref": 31.758116020733723, - "enthalpy_of_reaction_abs_error": 0.7705046295013744 - }, - "009205": { - "activation_energy_pred": 100.57461662296555, - "activation_energy_ref": 100.937093059998, - "activation_energy_abs_error": 0.3624764370324556, - "enthalpy_of_reaction_pred": 60.51141846526298, - "enthalpy_of_reaction_ref": 54.49935577949509, - "enthalpy_of_reaction_abs_error": 6.012062685767887 - }, - "006843": { - "activation_energy_pred": 91.4539897236391, - "activation_energy_ref": 93.69729877699865, - "activation_energy_abs_error": 2.243309053359553, - "enthalpy_of_reaction_pred": -16.82248961427831, - "enthalpy_of_reaction_ref": -18.668766046641394, - "enthalpy_of_reaction_abs_error": 1.8462764323630836 - }, - "009037": { - "activation_energy_pred": 73.16769579221727, - "activation_energy_ref": 76.3892628159083, - "activation_energy_abs_error": 3.2215670236910228, - "enthalpy_of_reaction_pred": 18.30881399786449, - "enthalpy_of_reaction_ref": 18.564133614767343, - "enthalpy_of_reaction_abs_error": 0.25531961690285243 - }, - "010926": { - "activation_energy_pred": 83.5269263444934, - "activation_energy_ref": 86.7541746472125, - "activation_energy_abs_error": 3.22724830271909, - "enthalpy_of_reaction_pred": 3.2428895641933195, - "enthalpy_of_reaction_ref": 4.053426792292157, - "enthalpy_of_reaction_abs_error": 0.8105372280988377 - }, - "007991": { - "activation_energy_pred": 56.54788677569013, - "activation_energy_ref": 59.74180310469819, - "activation_energy_abs_error": 3.1939163290080614, - "enthalpy_of_reaction_pred": 48.74468376184814, - "enthalpy_of_reaction_ref": 49.86838296818314, - "enthalpy_of_reaction_abs_error": 1.1236992063350044 - }, - "000388": { - "activation_energy_pred": 64.81275115112658, - "activation_energy_ref": 62.747732323536184, - "activation_energy_abs_error": 2.065018827590393, - "enthalpy_of_reaction_pred": 34.478221686033066, - "enthalpy_of_reaction_ref": 35.98626993308426, - "enthalpy_of_reaction_abs_error": 1.5080482470511924 - }, - "004728": { - "activation_energy_pred": 97.80464845351526, - "activation_energy_ref": 98.06504568079254, - "activation_energy_abs_error": 0.26039722727728076, - "enthalpy_of_reaction_pred": 61.34466092271032, - "enthalpy_of_reaction_ref": 63.130472363351146, - "enthalpy_of_reaction_abs_error": 1.7858114406408276 - }, - "003955": { - "activation_energy_pred": 86.75855587547994, - "activation_energy_ref": 88.72397764242487, - "activation_energy_abs_error": 1.965421766944928, - "enthalpy_of_reaction_pred": 2.1731864093453623, - "enthalpy_of_reaction_ref": 2.554049120983109, - "enthalpy_of_reaction_abs_error": 0.38086271163774654 - }, - "002887": { - "activation_energy_pred": 77.87438967358321, - "activation_energy_ref": 78.17724074338912, - "activation_energy_abs_error": 0.3028510698059108, - "enthalpy_of_reaction_pred": 75.73498336385819, - "enthalpy_of_reaction_ref": 76.06915342764114, - "enthalpy_of_reaction_abs_error": 0.334170063782949 - }, - "003169": { - "activation_energy_pred": 55.24172292344156, - "activation_energy_ref": 59.00582061285968, - "activation_energy_abs_error": 3.764097689418122, - "enthalpy_of_reaction_pred": 30.289489332266385, - "enthalpy_of_reaction_ref": 24.581704773037927, - "enthalpy_of_reaction_abs_error": 5.7077845592284575 - }, - "008581": { - "activation_energy_pred": 109.23358216069755, - "activation_energy_ref": 112.14044398878468, - "activation_energy_abs_error": 2.9068618280871306, - "enthalpy_of_reaction_pred": 44.24067047823337, - "enthalpy_of_reaction_ref": 46.00512950390112, - "enthalpy_of_reaction_abs_error": 1.7644590256677475 - }, - "009453": { - "activation_energy_pred": 52.56183501970372, - "activation_energy_ref": 52.91581346583553, - "activation_energy_abs_error": 0.35397844613180496, - "enthalpy_of_reaction_pred": 17.43053140756092, - "enthalpy_of_reaction_ref": 18.647493162483443, - "enthalpy_of_reaction_abs_error": 1.2169617549225222 - }, - "005890": { - "activation_energy_pred": 103.52474532369524, - "activation_energy_ref": 105.71064059948549, - "activation_energy_abs_error": 2.1858952757902443, - "enthalpy_of_reaction_pred": 34.71468238340458, - "enthalpy_of_reaction_ref": 36.22950138148735, - "enthalpy_of_reaction_abs_error": 1.5148189980827738 - }, - "004942": { - "activation_energy_pred": 83.33550577994902, - "activation_energy_ref": 86.30466189145227, - "activation_energy_abs_error": 2.9691561115032528, - "enthalpy_of_reaction_pred": 18.196213665767573, - "enthalpy_of_reaction_ref": 17.563359579333337, - "enthalpy_of_reaction_abs_error": 0.6328540864342358 - }, - "006629": { - "activation_energy_pred": 63.529107365291566, - "activation_energy_ref": 66.73166476588813, - "activation_energy_abs_error": 3.202557400596561, - "enthalpy_of_reaction_pred": 5.720096870179987, - "enthalpy_of_reaction_ref": 5.062799777952023, - "enthalpy_of_reaction_abs_error": 0.6572970922279637 - }, - "002289": { - "activation_energy_pred": 117.96010789769934, - "activation_energy_ref": 124.75460992092849, - "activation_energy_abs_error": 6.794502023229143, - "enthalpy_of_reaction_pred": 35.58170494050137, - "enthalpy_of_reaction_ref": 37.525538693909766, - "enthalpy_of_reaction_abs_error": 1.9438337534083985 - }, - "009661": { - "activation_energy_pred": 82.82880428555654, - "activation_energy_ref": 85.69031620814349, - "activation_energy_abs_error": 2.861511922586942, - "enthalpy_of_reaction_pred": 67.92052031680942, - "enthalpy_of_reaction_ref": 66.85148091852898, - "enthalpy_of_reaction_abs_error": 1.069039398280438 - }, - "002873": { - "activation_energy_pred": 142.77722109036404, - "activation_energy_ref": 146.29611574069713, - "activation_energy_abs_error": 3.5188946503330953, - "enthalpy_of_reaction_pred": 112.42017155885696, - "enthalpy_of_reaction_ref": 141.8942929401237, - "enthalpy_of_reaction_abs_error": 29.47412138126674 - }, - "011458": { - "activation_energy_pred": 89.62986434379127, - "activation_energy_ref": 92.7072584789712, - "activation_energy_abs_error": 3.0773941351799294, - "enthalpy_of_reaction_pred": 86.11673398257699, - "enthalpy_of_reaction_ref": 88.17931757390033, - "enthalpy_of_reaction_abs_error": 2.062583591323346 - }, - "008575": { - "activation_energy_pred": 104.97728960769018, - "activation_energy_ref": 107.67286685734871, - "activation_energy_abs_error": 2.695577249658527, - "enthalpy_of_reaction_pred": 76.24168485827977, - "enthalpy_of_reaction_ref": 77.0066937749798, - "enthalpy_of_reaction_abs_error": 0.765008916700026 - }, - "000718": { - "activation_energy_pred": 89.76498474230175, - "activation_energy_ref": 91.54963870724896, - "activation_energy_abs_error": 1.7846539649472106, - "enthalpy_of_reaction_pred": 65.60095347574679, - "enthalpy_of_reaction_ref": 66.55415690047084, - "enthalpy_of_reaction_abs_error": 0.9532034247240517 - }, - "005864": { - "activation_energy_pred": 111.26038813829655, - "activation_energy_ref": 113.84382504530367, - "activation_energy_abs_error": 2.583436907007126, - "enthalpy_of_reaction_pred": 31.94471421398339, - "enthalpy_of_reaction_ref": 33.59006359815248, - "enthalpy_of_reaction_abs_error": 1.6453493841690943 - }, - "005058": { - "activation_energy_pred": 63.84438829513965, - "activation_energy_ref": 72.75177294493187, - "activation_energy_abs_error": 8.90738464979222, - "enthalpy_of_reaction_pred": 54.30714016707498, - "enthalpy_of_reaction_ref": 52.3093101446575, - "enthalpy_of_reaction_abs_error": 1.9978300224174745 - }, - "008747": { - "activation_energy_pred": 75.75750343027175, - "activation_energy_ref": 76.53600113198627, - "activation_energy_abs_error": 0.7784977017145138, - "enthalpy_of_reaction_pred": 21.101302233699244, - "enthalpy_of_reaction_ref": 22.785925899108406, - "enthalpy_of_reaction_abs_error": 1.6846236654091626 - }, - "009695": { - "activation_energy_pred": 83.45936614525272, - "activation_energy_ref": 87.42321945083677, - "activation_energy_abs_error": 3.9638533055840526, - "enthalpy_of_reaction_pred": 10.291670353035443, - "enthalpy_of_reaction_ref": 13.217182622640394, - "enthalpy_of_reaction_abs_error": 2.925512269604951 - }, - "000972": { - "activation_energy_pred": 122.99334274209104, - "activation_energy_ref": 125.19275603318238, - "activation_energy_abs_error": 2.199413291091332, - "enthalpy_of_reaction_pred": 59.84707650591736, - "enthalpy_of_reaction_ref": 60.464734278444666, - "enthalpy_of_reaction_abs_error": 0.6176577725273091 - }, - "002619": { - "activation_energy_pred": 58.7773733510694, - "activation_energy_ref": 62.35845300779329, - "activation_energy_abs_error": 3.5810796567238867, - "enthalpy_of_reaction_pred": 21.48414336281712, - "enthalpy_of_reaction_ref": 21.583853859861847, - "enthalpy_of_reaction_abs_error": 0.09971049704472534 - }, - "008323": { - "activation_energy_pred": 109.65020338943577, - "activation_energy_ref": 111.00468532851664, - "activation_energy_abs_error": 1.3544819390808698, - "enthalpy_of_reaction_pred": 32.09109464570065, - "enthalpy_of_reaction_ref": 33.87256032091682, - "enthalpy_of_reaction_abs_error": 1.7814656752161682 - }, - "007159": { - "activation_energy_pred": 104.290427581931, - "activation_energy_ref": 106.5542870213103, - "activation_energy_abs_error": 2.263859439379303, - "enthalpy_of_reaction_pred": 66.34411566753988, - "enthalpy_of_reaction_ref": 69.56468199848314, - "enthalpy_of_reaction_abs_error": 3.2205663309432566 - }, - "011800": { - "activation_energy_pred": 98.52529057889478, - "activation_energy_ref": 99.7249625462864, - "activation_energy_abs_error": 1.1996719673916232, - "enthalpy_of_reaction_pred": 44.61225157411536, - "enthalpy_of_reaction_ref": 40.22425465955166, - "enthalpy_of_reaction_abs_error": 4.387996914563701 - }, - "008111": { - "activation_energy_pred": 92.53495291169384, - "activation_energy_ref": 95.02346771277371, - "activation_energy_abs_error": 2.488514801079873, - "enthalpy_of_reaction_pred": 37.405830320349196, - "enthalpy_of_reaction_ref": 39.408816042530816, - "enthalpy_of_reaction_abs_error": 2.00298572218162 - }, - "007965": { - "activation_energy_pred": 80.28403678030008, - "activation_energy_ref": 82.3830638534273, - "activation_energy_abs_error": 2.0990270731272176, - "enthalpy_of_reaction_pred": -0.6305618596961722, - "enthalpy_of_reaction_ref": 4.097543907002546, - "enthalpy_of_reaction_abs_error": 4.728105766698718 - }, - "010773": { - "activation_energy_pred": 74.51889977729297, - "activation_energy_ref": 73.31388210595469, - "activation_energy_abs_error": 1.2050176713382825, - "enthalpy_of_reaction_pred": 38.2615928442392, - "enthalpy_of_reaction_ref": 39.8975896172924, - "enthalpy_of_reaction_abs_error": 1.6359967730531935 - }, - "006616": { - "activation_energy_pred": 102.53386240132386, - "activation_energy_ref": 107.19822197163012, - "activation_energy_abs_error": 4.66435957030626, - "enthalpy_of_reaction_pred": 35.17634374496993, - "enthalpy_of_reaction_ref": 37.20740294843563, - "enthalpy_of_reaction_abs_error": 2.031059203465702 - }, - "003364": { - "activation_energy_pred": 81.65776083181845, - "activation_energy_ref": 81.9525679598446, - "activation_energy_abs_error": 0.29480712802615017, - "enthalpy_of_reaction_pred": 53.98059920404921, - "enthalpy_of_reaction_ref": 54.21843103063293, - "enthalpy_of_reaction_abs_error": 0.23783182658371516 - }, - "001433": { - "activation_energy_pred": 102.4437821356405, - "activation_energy_ref": 104.45264924777439, - "activation_energy_abs_error": 2.008867112133885, - "enthalpy_of_reaction_pred": 27.992442557617323, - "enthalpy_of_reaction_ref": 28.666013438953087, - "enthalpy_of_reaction_abs_error": 0.6735708813357633 - }, - "005093": { - "activation_energy_pred": 63.91194849438034, - "activation_energy_ref": 70.63361504374188, - "activation_energy_abs_error": 6.721666549361544, - "enthalpy_of_reaction_pred": 57.08836836970295, - "enthalpy_of_reaction_ref": 56.02355276735034, - "enthalpy_of_reaction_abs_error": 1.0648156023526099 - }, - "004141": { - "activation_energy_pred": 78.16715053698863, - "activation_energy_ref": 77.95034229927114, - "activation_energy_abs_error": 0.21680823771748692, - "enthalpy_of_reaction_pred": -2.004285911214538, - "enthalpy_of_reaction_ref": -1.945991772605339, - "enthalpy_of_reaction_abs_error": 0.05829413860919885 - }, - "001601": { - "activation_energy_pred": 61.18702045781538, - "activation_energy_ref": 62.91286105912877, - "activation_energy_abs_error": 1.7258406013133936, - "enthalpy_of_reaction_pred": 28.037482690473553, - "enthalpy_of_reaction_ref": 13.365129710145993, - "enthalpy_of_reaction_abs_error": 14.67235298032756 - }, - "004373": { - "activation_energy_pred": 74.45133957802318, - "activation_energy_ref": 76.23666996214888, - "activation_energy_abs_error": 1.7853303841257002, - "enthalpy_of_reaction_pred": -1.0134029888140503, - "enthalpy_of_reaction_ref": -2.0461515681818128, - "enthalpy_of_reaction_abs_error": 1.0327485793677624 - }, - "010541": { - "activation_energy_pred": 58.91249374957988, - "activation_energy_ref": 59.788492380670505, - "activation_energy_abs_error": 0.8759986310906243, - "enthalpy_of_reaction_pred": 16.2144478209957, - "enthalpy_of_reaction_ref": 14.196295784844551, - "enthalpy_of_reaction_abs_error": 2.0181520361511502 - }, - "006424": { - "activation_energy_pred": 56.502846642863005, - "activation_energy_ref": 56.09190680712345, - "activation_energy_abs_error": 0.41093983573955484, - "enthalpy_of_reaction_pred": 33.599939095729496, - "enthalpy_of_reaction_ref": 32.15142451194697, - "enthalpy_of_reaction_abs_error": 1.4485145837825257 - }, - "011493": { - "activation_energy_pred": 70.87064901753911, - "activation_energy_ref": 73.81942248239648, - "activation_energy_abs_error": 2.948773464857368, - "enthalpy_of_reaction_pred": 15.899166891118512, - "enthalpy_of_reaction_ref": 16.954925725323847, - "enthalpy_of_reaction_abs_error": 1.055758834205335 - }, - "003156": { - "activation_energy_pred": 96.37462423599209, - "activation_energy_ref": 96.02027011537575, - "activation_energy_abs_error": 0.3543541206163354, - "enthalpy_of_reaction_pred": 96.75746536510997, - "enthalpy_of_reaction_ref": 93.73148059728555, - "enthalpy_of_reaction_abs_error": 3.0259847678244114 - }, - "002084": { - "activation_energy_pred": 47.14575904616504, - "activation_energy_ref": 48.52088605289464, - "activation_energy_abs_error": 1.375127006729599, - "enthalpy_of_reaction_pred": 13.928661079553422, - "enthalpy_of_reaction_ref": 13.408218964352272, - "enthalpy_of_reaction_abs_error": 0.5204421152011491 - }, - "001265": { - "activation_energy_pred": 152.28068911877926, - "activation_energy_ref": 156.10740007966524, - "activation_energy_abs_error": 3.8267109608859755, - "enthalpy_of_reaction_pred": 101.72314001029008, - "enthalpy_of_reaction_ref": 97.87326398334699, - "enthalpy_of_reaction_abs_error": 3.849876026943093 - }, - "004717": { - "activation_energy_pred": 57.06584830331849, - "activation_energy_ref": 57.745266449812334, - "activation_energy_abs_error": 0.6794181464938447, - "enthalpy_of_reaction_pred": 3.760851091821678, - "enthalpy_of_reaction_ref": 3.1009942651726305, - "enthalpy_of_reaction_abs_error": 0.6598568266490474 - }, - "006040": { - "activation_energy_pred": 96.858805663971, - "activation_energy_ref": 99.13896027256851, - "activation_energy_abs_error": 2.2801546085975133, - "enthalpy_of_reaction_pred": 79.94623578403844, - "enthalpy_of_reaction_ref": 81.53517860520515, - "enthalpy_of_reaction_abs_error": 1.588942821166711 - }, - "009834": { - "activation_energy_pred": 62.67334484140156, - "activation_energy_ref": 66.03923663831665, - "activation_energy_abs_error": 3.3658917969150934, - "enthalpy_of_reaction_pred": 1.5088444499997422, - "enthalpy_of_reaction_ref": 5.746515627106419, - "enthalpy_of_reaction_abs_error": 4.237671177106677 - }, - "010125": { - "activation_energy_pred": 52.47175475404947, - "activation_energy_ref": 55.992423278454226, - "activation_energy_abs_error": 3.520668524404755, - "enthalpy_of_reaction_pred": 13.0841585888993, - "enthalpy_of_reaction_ref": 15.236730990320211, - "enthalpy_of_reaction_abs_error": 2.1525724014209118 - }, - "007192": { - "activation_energy_pred": 91.53280995611567, - "activation_energy_ref": 93.40281850623433, - "activation_energy_abs_error": 1.870008550118655, - "enthalpy_of_reaction_pred": 40.54737958568148, - "enthalpy_of_reaction_ref": 41.2162118733977, - "enthalpy_of_reaction_abs_error": 0.6688322877162136 - }, - "009008": { - "activation_energy_pred": 58.1017713585461, - "activation_energy_ref": 59.840504066232825, - "activation_energy_abs_error": 1.7387327076867223, - "enthalpy_of_reaction_pred": 27.767241893452592, - "enthalpy_of_reaction_ref": 29.694671735313023, - "enthalpy_of_reaction_abs_error": 1.9274298418604303 - }, - "003532": { - "activation_energy_pred": 73.49423675527214, - "activation_energy_ref": 75.05153321070247, - "activation_energy_abs_error": 1.5572964554303326, - "enthalpy_of_reaction_pred": 31.528092985245166, - "enthalpy_of_reaction_ref": 30.60879016687977, - "enthalpy_of_reaction_abs_error": 0.9193028183653951 - }, - "010919": { - "activation_energy_pred": 88.70654162063147, - "activation_energy_ref": 90.37167777738068, - "activation_energy_abs_error": 1.6651361567492131, - "enthalpy_of_reaction_pred": 62.13286324735964, - "enthalpy_of_reaction_ref": 63.28989226894919, - "enthalpy_of_reaction_abs_error": 1.1570290215895511 - }, - "006272": { - "activation_energy_pred": 105.19123023867724, - "activation_energy_ref": 108.63537411138532, - "activation_energy_abs_error": 3.444143872708082, - "enthalpy_of_reaction_pred": 15.628926094126655, - "enthalpy_of_reaction_ref": 16.88451878837077, - "enthalpy_of_reaction_abs_error": 1.2555926942441147 - }, - "010317": { - "activation_energy_pred": 72.80737472951296, - "activation_energy_ref": 75.2460815347149, - "activation_energy_abs_error": 2.438706805201946, - "enthalpy_of_reaction_pred": 27.56456129567232, - "enthalpy_of_reaction_ref": 29.15248794463696, - "enthalpy_of_reaction_abs_error": 1.5879266489646398 - }, - "003700": { - "activation_energy_pred": 58.349492089124396, - "activation_energy_ref": 60.13782469579019, - "activation_energy_abs_error": 1.78833260666579, - "enthalpy_of_reaction_pred": 20.9436617687752, - "enthalpy_of_reaction_ref": 21.62658788097906, - "enthalpy_of_reaction_abs_error": 0.6829261122038588 - }, - "000185": { - "activation_energy_pred": 67.75161981867859, - "activation_energy_ref": 68.33640510187251, - "activation_energy_abs_error": 0.5847852831939235, - "enthalpy_of_reaction_pred": 63.70926789662917, - "enthalpy_of_reaction_ref": 62.76603934704326, - "enthalpy_of_reaction_abs_error": 0.9432285495859105 - }, - "001057": { - "activation_energy_pred": 93.14299470500555, - "activation_energy_ref": 96.38421982395812, - "activation_energy_abs_error": 3.2412251189525705, - "enthalpy_of_reaction_pred": 45.24281343384064, - "enthalpy_of_reaction_ref": 42.30816729916842, - "enthalpy_of_reaction_abs_error": 2.934646134672221 - }, - "004525": { - "activation_energy_pred": 88.48134095646674, - "activation_energy_ref": 90.07282627586392, - "activation_energy_abs_error": 1.5914853193971794, - "enthalpy_of_reaction_pred": 73.70817738623009, - "enthalpy_of_reaction_ref": 77.48502904380439, - "enthalpy_of_reaction_abs_error": 3.776851657574298 - }, - "000343": { - "activation_energy_pred": 68.67494254180929, - "activation_energy_ref": 70.16705586831085, - "activation_energy_abs_error": 1.492113326501567, - "enthalpy_of_reaction_pred": 47.64120050735073, - "enthalpy_of_reaction_ref": 50.21362498844974, - "enthalpy_of_reaction_abs_error": 2.572424481099006 - }, - "001291": { - "activation_energy_pred": 65.7135538078146, - "activation_energy_ref": 69.04156778074685, - "activation_energy_abs_error": 3.32801397293224, - "enthalpy_of_reaction_pred": 11.710434537380934, - "enthalpy_of_reaction_ref": 13.235126820130972, - "enthalpy_of_reaction_abs_error": 1.5246922827500384 - }, - "005631": { - "activation_energy_pred": 84.12370810456923, - "activation_energy_ref": 88.4508569148602, - "activation_energy_abs_error": 4.327148810290964, - "enthalpy_of_reaction_pred": 68.68620257501607, - "enthalpy_of_reaction_ref": 67.5523049342737, - "enthalpy_of_reaction_abs_error": 1.1338976407423615 - }, - "011003": { - "activation_energy_pred": 107.26307634910336, - "activation_energy_ref": 111.88997252457193, - "activation_energy_abs_error": 4.626896175468573, - "enthalpy_of_reaction_pred": 73.03257539367769, - "enthalpy_of_reaction_ref": 72.83660211981623, - "enthalpy_of_reaction_abs_error": 0.1959732738614548 - }, - "008912": { - "activation_energy_pred": 80.03631604972179, - "activation_energy_ref": 81.24239499456598, - "activation_energy_abs_error": 1.2060789448441938, - "enthalpy_of_reaction_pred": 73.70817738623009, - "enthalpy_of_reaction_ref": 64.97633100961684, - "enthalpy_of_reaction_abs_error": 8.731846376613248 - }, - "007166": { - "activation_energy_pred": 83.00896481686505, - "activation_energy_ref": 90.48130066643353, - "activation_energy_abs_error": 7.472335849568481, - "enthalpy_of_reaction_pred": -15.764046492637135, - "enthalpy_of_reaction_ref": -14.391573839442572, - "enthalpy_of_reaction_abs_error": 1.3724726531945635 - }, - "006888": { - "activation_energy_pred": 70.55536808772013, - "activation_energy_ref": 71.06103093270212, - "activation_energy_abs_error": 0.5056628449819982, - "enthalpy_of_reaction_pred": 63.95698862723657, - "enthalpy_of_reaction_ref": 64.75912156241247, - "enthalpy_of_reaction_abs_error": 0.802132935175905 - }, - "002414": { - "activation_energy_pred": 67.24491832425701, - "activation_energy_ref": 69.9047722289688, - "activation_energy_abs_error": 2.659853904711781, - "enthalpy_of_reaction_pred": 66.2089952690294, - "enthalpy_of_reaction_ref": 66.89051526942058, - "enthalpy_of_reaction_abs_error": 0.6815200003911741 - }, - "011231": { - "activation_energy_pred": 71.59129114294774, - "activation_energy_ref": 73.49901126199984, - "activation_energy_abs_error": 1.907720119052101, - "enthalpy_of_reaction_pred": 56.66048710778705, - "enthalpy_of_reaction_ref": 56.09167500509648, - "enthalpy_of_reaction_abs_error": 0.5688121026905719 - }, - "006286": { - "activation_energy_pred": 70.98324934966513, - "activation_energy_ref": 72.25314853849704, - "activation_energy_abs_error": 1.2698991888319142, - "enthalpy_of_reaction_pred": 12.521156928443816, - "enthalpy_of_reaction_ref": 11.389863241114654, - "enthalpy_of_reaction_abs_error": 1.131293687329162 - }, - "007354": { - "activation_energy_pred": 85.77893298631534, - "activation_energy_ref": 84.7458954079193, - "activation_energy_abs_error": 1.0330375783960335, - "enthalpy_of_reaction_pred": 83.48188621166628, - "enthalpy_of_reaction_ref": 81.52364535801462, - "enthalpy_of_reaction_abs_error": 1.9582408536516596 - }, - "002626": { - "activation_energy_pred": 67.26743839067058, - "activation_energy_ref": 69.67678223215626, - "activation_energy_abs_error": 2.409343841485679, - "enthalpy_of_reaction_pred": 48.77846386146848, - "enthalpy_of_reaction_ref": 48.87196604456403, - "enthalpy_of_reaction_abs_error": 0.09350218309555203 - }, - "000171": { - "activation_energy_pred": 79.18055352583178, - "activation_energy_ref": 81.58584955413244, - "activation_energy_abs_error": 2.405296028300654, - "enthalpy_of_reaction_pred": -6.981220589572331, - "enthalpy_of_reaction_ref": -5.354440317430999, - "enthalpy_of_reaction_abs_error": 1.6267802721413318 - }, - "005403": { - "activation_energy_pred": 114.76225846633315, - "activation_energy_ref": 118.4255498481798, - "activation_energy_abs_error": 3.6632913818466477, - "enthalpy_of_reaction_pred": 79.86741555156186, - "enthalpy_of_reaction_ref": 82.38501308602281, - "enthalpy_of_reaction_abs_error": 2.517597534460947 - }, - "007730": { - "activation_energy_pred": 104.9660295744834, - "activation_energy_ref": 104.92550052326987, - "activation_energy_abs_error": 0.040529051213525236, - "enthalpy_of_reaction_pred": 96.65612506621983, - "enthalpy_of_reaction_ref": 98.41310289676767, - "enthalpy_of_reaction_abs_error": 1.7569778305478394 - }, - "010787": { - "activation_energy_pred": 61.14198032495915, - "activation_energy_ref": 66.7619507565687, - "activation_energy_abs_error": 5.619970431609545, - "enthalpy_of_reaction_pred": 59.99345693763462, - "enthalpy_of_reaction_ref": 58.89440103873494, - "enthalpy_of_reaction_abs_error": 1.0990558988996781 - }, - "011655": { - "activation_energy_pred": 100.59713668937911, - "activation_energy_ref": 98.9889333677711, - "activation_energy_abs_error": 1.6082033216080163, - "enthalpy_of_reaction_pred": 23.263228609837824, - "enthalpy_of_reaction_ref": 23.46499096194748, - "enthalpy_of_reaction_abs_error": 0.20176235210965388 - }, - "003390": { - "activation_energy_pred": 101.2164385158685, - "activation_energy_ref": 105.064501271263, - "activation_energy_abs_error": 3.848062755394494, - "enthalpy_of_reaction_pred": 25.346334753499832, - "enthalpy_of_reaction_ref": 22.2242031582864, - "enthalpy_of_reaction_abs_error": 3.122131595213432 - }, - "008778": { - "activation_energy_pred": 69.42936476680916, - "activation_energy_ref": 80.10000355940429, - "activation_energy_abs_error": 10.670638792595128, - "enthalpy_of_reaction_pred": 2.815008302248316, - "enthalpy_of_reaction_ref": 2.770482589985477, - "enthalpy_of_reaction_abs_error": 0.04452571226283908 - }, - "002242": { - "activation_energy_pred": 103.29954465953051, - "activation_energy_ref": 104.8982140905573, - "activation_energy_abs_error": 1.5986694310267922, - "enthalpy_of_reaction_pred": 65.01543174884864, - "enthalpy_of_reaction_ref": 56.699784625001485, - "enthalpy_of_reaction_abs_error": 8.315647123847157 - }, - "000515": { - "activation_energy_pred": 106.47487402445404, - "activation_energy_ref": 110.44676278499537, - "activation_energy_abs_error": 3.971888760541333, - "enthalpy_of_reaction_pred": 34.54578188524465, - "enthalpy_of_reaction_ref": 33.53274901842815, - "enthalpy_of_reaction_abs_error": 1.013032866816502 - }, - "004989": { - "activation_energy_pred": 95.5076016788953, - "activation_energy_ref": 95.95862145337742, - "activation_energy_abs_error": 0.45101977448211983, - "enthalpy_of_reaction_pred": 84.1462281710119, - "enthalpy_of_reaction_ref": 84.47807845301577, - "enthalpy_of_reaction_abs_error": 0.33185028200387023 - }, - "005067": { - "activation_energy_pred": 96.7349452986964, - "activation_energy_ref": 97.86136941620498, - "activation_energy_abs_error": 1.1264241175085772, - "enthalpy_of_reaction_pred": 28.206383188604377, - "enthalpy_of_reaction_ref": 24.51681050666957, - "enthalpy_of_reaction_abs_error": 3.6895726819348056 - }, - "000727": { - "activation_energy_pred": 112.37513142600073, - "activation_energy_ref": 112.51565768016735, - "activation_energy_abs_error": 0.14052625416661613, - "enthalpy_of_reaction_pred": 20.279319809458684, - "enthalpy_of_reaction_ref": 20.928533252619673, - "enthalpy_of_reaction_abs_error": 0.6492134431609884 - }, - "005255": { - "activation_energy_pred": 62.921065572008956, - "activation_energy_ref": 64.37583013004041, - "activation_energy_abs_error": 1.4547645580314565, - "enthalpy_of_reaction_pred": -6.688459726166911, - "enthalpy_of_reaction_ref": -6.087645954452455, - "enthalpy_of_reaction_abs_error": 0.6008137717144564 - }, - "004387": { - "activation_energy_pred": 90.30546633634367, - "activation_energy_ref": 93.10107293105102, - "activation_energy_abs_error": 2.795606594707351, - "enthalpy_of_reaction_pred": 81.02719897209317, - "enthalpy_of_reaction_ref": 83.41109325987054, - "enthalpy_of_reaction_abs_error": 2.383894287777366 - }, - "007502": { - "activation_energy_pred": 94.80947961992933, - "activation_energy_ref": 96.74578794586705, - "activation_energy_abs_error": 1.9363083259377163, - "enthalpy_of_reaction_pred": 63.911948494409444, - "enthalpy_of_reaction_ref": 65.95183655721485, - "enthalpy_of_reaction_abs_error": 2.039888062805403 - }, - "011467": { - "activation_energy_pred": 107.69095761104836, - "activation_energy_ref": 113.50863773445599, - "activation_energy_abs_error": 5.8176801234076265, - "enthalpy_of_reaction_pred": 36.95542899199063, - "enthalpy_of_reaction_ref": 32.86027688361355, - "enthalpy_of_reaction_abs_error": 4.0951521083770785 - }, - "002070": { - "activation_energy_pred": 89.07812271654257, - "activation_energy_ref": 92.29299324279418, - "activation_energy_abs_error": 3.214870526251616, - "enthalpy_of_reaction_pred": 43.68892885098467, - "enthalpy_of_reaction_ref": 45.10106546798488, - "enthalpy_of_reaction_abs_error": 1.4121366170002148 - }, - "009498": { - "activation_energy_pred": 86.56713531093556, - "activation_energy_ref": 85.15016190847382, - "activation_energy_abs_error": 1.4169734024617355, - "enthalpy_of_reaction_pred": 81.45508023403818, - "enthalpy_of_reaction_ref": 74.11833397380542, - "enthalpy_of_reaction_abs_error": 7.336746260232758 - }, - "011807": { - "activation_energy_pred": 75.37466230115388, - "activation_energy_ref": 77.49237717944197, - "activation_energy_abs_error": 2.1177148782880977, - "enthalpy_of_reaction_pred": 58.37201215553796, - "enthalpy_of_reaction_ref": 61.01733290631091, - "enthalpy_of_reaction_abs_error": 2.645320750772953 - }, - "007962": { - "activation_energy_pred": 76.36554522355436, - "activation_energy_ref": 80.08620688560768, - "activation_energy_abs_error": 3.720661662053317, - "enthalpy_of_reaction_pred": 41.662122873356566, - "enthalpy_of_reaction_ref": 34.08322164422134, - "enthalpy_of_reaction_abs_error": 7.5789012291352265 - }, - "008116": { - "activation_energy_pred": 105.6416315670067, - "activation_energy_ref": 108.44678869607742, - "activation_energy_abs_error": 2.8051571290707216, - "enthalpy_of_reaction_pred": 41.797243271867046, - "enthalpy_of_reaction_ref": 42.61067843588535, - "enthalpy_of_reaction_abs_error": 0.8134351640183013 - }, - "005609": { - "activation_energy_pred": 87.17517710421816, - "activation_energy_ref": 88.23937324041617, - "activation_energy_abs_error": 1.0641961361980066, - "enthalpy_of_reaction_pred": 68.50604204367846, - "enthalpy_of_reaction_ref": 70.74249458513805, - "enthalpy_of_reaction_abs_error": 2.2364525414595846 - }, - "000149": { - "activation_energy_pred": 82.33336282434175, - "activation_energy_ref": 83.1636228596326, - "activation_energy_abs_error": 0.8302600352908485, - "enthalpy_of_reaction_pred": 73.2127359250444, - "enthalpy_of_reaction_ref": 69.9938492035435, - "enthalpy_of_reaction_abs_error": 3.218886721500894 - }, - "000975": { - "activation_energy_pred": 66.37789576716023, - "activation_energy_ref": 66.38129160084645, - "activation_energy_abs_error": 0.003395833686226979, - "enthalpy_of_reaction_pred": 65.88245430597453, - "enthalpy_of_reaction_ref": 34.699874177837046, - "enthalpy_of_reaction_abs_error": 31.182580128137488 - }, - "011209": { - "activation_energy_pred": 91.44272969046142, - "activation_energy_ref": 94.68911429919535, - "activation_energy_abs_error": 3.2463846087339334, - "enthalpy_of_reaction_pred": 39.02727510247496, - "enthalpy_of_reaction_ref": 36.446695266407914, - "enthalpy_of_reaction_abs_error": 2.580579836067045 - }, - "008324": { - "activation_energy_pred": 113.59121501259506, - "activation_energy_ref": 121.31716265832074, - "activation_energy_abs_error": 7.725947645725682, - "enthalpy_of_reaction_pred": -3.0852490992692765, - "enthalpy_of_reaction_ref": -2.9792929486720823, - "enthalpy_of_reaction_abs_error": 0.10595615059719421 - }, - "005863": { - "activation_energy_pred": 133.1611527298519, - "activation_energy_ref": 137.86356071737828, - "activation_energy_abs_error": 4.702407987526385, - "enthalpy_of_reaction_pred": 28.611744384106714, - "enthalpy_of_reaction_ref": 28.423913892096607, - "enthalpy_of_reaction_abs_error": 0.18783049201010726 - }, - "007708": { - "activation_energy_pred": 61.164500391401816, - "activation_energy_ref": 64.89217320710304, - "activation_energy_abs_error": 3.7276728157012258, - "enthalpy_of_reaction_pred": -3.850931357475929, - "enthalpy_of_reaction_ref": -0.9752887430367991, - "enthalpy_of_reaction_abs_error": 2.87564261443913 - }, - "008740": { - "activation_energy_pred": 101.36281894758577, - "activation_energy_ref": 78.32079972006613, - "activation_energy_abs_error": 23.04201922751963, - "enthalpy_of_reaction_pred": 17.94849293518928, - "enthalpy_of_reaction_ref": 16.926608043548185, - "enthalpy_of_reaction_abs_error": 1.0218848916410934 - }, - "009692": { - "activation_energy_pred": 85.5537323221215, - "activation_energy_ref": 87.40986109239748, - "activation_energy_abs_error": 1.8561287702759728, - "enthalpy_of_reaction_pred": 2.8600484350754414, - "enthalpy_of_reaction_ref": 4.0794745213061105, - "enthalpy_of_reaction_abs_error": 1.2194260862306692 - }, - "002874": { - "activation_energy_pred": 69.60952529814676, - "activation_energy_ref": 69.33957622337039, - "activation_energy_abs_error": 0.26994907477637753, - "enthalpy_of_reaction_pred": 11.169952943339013, - "enthalpy_of_reaction_ref": 12.380730157310609, - "enthalpy_of_reaction_abs_error": 1.2107772139715962 - }, - "008572": { - "activation_energy_pred": 156.7396622695378, - "activation_energy_ref": 160.21497359569184, - "activation_energy_abs_error": 3.475311326154042, - "enthalpy_of_reaction_pred": 92.06203151695081, - "enthalpy_of_reaction_ref": 89.74733178969473, - "enthalpy_of_reaction_abs_error": 2.314699727256084 - }, - "002048": { - "activation_energy_pred": 82.94140461762436, - "activation_energy_ref": 83.39660268608714, - "activation_energy_abs_error": 0.4551980684627779, - "enthalpy_of_reaction_pred": 46.27873648906825, - "enthalpy_of_reaction_ref": 45.53352860370069, - "enthalpy_of_reaction_abs_error": 0.745207885367563 - }, - "005897": { - "activation_energy_pred": 62.650824774987996, - "activation_energy_ref": 64.82868920543115, - "activation_energy_abs_error": 2.177864430443151, - "enthalpy_of_reaction_pred": -9.424647795938654, - "enthalpy_of_reaction_ref": -7.166046423051739, - "enthalpy_of_reaction_abs_error": 2.2586013728869148 - }, - "004945": { - "activation_energy_pred": 74.42881951160962, - "activation_energy_ref": 77.2742106548103, - "activation_energy_abs_error": 2.845391143200686, - "enthalpy_of_reaction_pred": 67.99934054925689, - "enthalpy_of_reaction_ref": 71.51895049528684, - "enthalpy_of_reaction_abs_error": 3.5196099460299592 - }, - "004179": { - "activation_energy_pred": 52.651915285387076, - "activation_energy_ref": 56.09648837908753, - "activation_energy_abs_error": 3.4445730937004555, - "enthalpy_of_reaction_pred": 15.448765562789049, - "enthalpy_of_reaction_ref": 17.2697723172314, - "enthalpy_of_reaction_abs_error": 1.821006754442351 - }, - "011699": { - "activation_energy_pred": 103.34458479235764, - "activation_energy_ref": 108.03343893354759, - "activation_energy_abs_error": 4.68885414118995, - "enthalpy_of_reaction_pred": -12.9602982235956, - "enthalpy_of_reaction_ref": -9.665712374669965, - "enthalpy_of_reaction_abs_error": 3.294585848925635 - }, - "009666": { - "activation_energy_pred": 81.77036116388626, - "activation_energy_ref": 86.54269454951282, - "activation_energy_abs_error": 4.772333385626553, - "enthalpy_of_reaction_pred": 57.49372956526349, - "enthalpy_of_reaction_ref": 55.414063756150426, - "enthalpy_of_reaction_abs_error": 2.0796658091130666 - }, - "003952": { - "activation_energy_pred": 103.63734565579216, - "activation_energy_ref": 105.31967089872342, - "activation_energy_abs_error": 1.682325242931256, - "enthalpy_of_reaction_pred": 55.162902690964984, - "enthalpy_of_reaction_ref": 51.87450683795032, - "enthalpy_of_reaction_abs_error": 3.288395853014663 - }, - "010579": { - "activation_energy_pred": 79.98001588365878, - "activation_energy_ref": 80.194038611633, - "activation_energy_abs_error": 0.21402272797422484, - "enthalpy_of_reaction_pred": 37.25944988866104, - "enthalpy_of_reaction_ref": 34.49899685633136, - "enthalpy_of_reaction_abs_error": 2.7604530323296785 - }, - "002880": { - "activation_energy_pred": 62.53822444289108, - "activation_energy_ref": 64.23939213063568, - "activation_energy_abs_error": 1.7011676877446007, - "enthalpy_of_reaction_pred": 48.62082339654444, - "enthalpy_of_reaction_ref": 51.97005726280622, - "enthalpy_of_reaction_abs_error": 3.349233866261784 - }, - "008586": { - "activation_energy_pred": 133.05981243096176, - "activation_energy_ref": 137.13383493409492, - "activation_energy_abs_error": 4.074022503133165, - "enthalpy_of_reaction_pred": 83.02022485010093, - "enthalpy_of_reaction_ref": 83.43596597749274, - "enthalpy_of_reaction_abs_error": 0.41574112739181146 - }, - "009454": { - "activation_energy_pred": 96.6110849333636, - "activation_energy_ref": 98.76345836601104, - "activation_energy_abs_error": 2.152373432647437, - "enthalpy_of_reaction_pred": -11.327593408263056, - "enthalpy_of_reaction_ref": -12.586635523795849, - "enthalpy_of_reaction_abs_error": 1.259042115532793 - }, - "001639": { - "activation_energy_pred": 69.74464569665724, - "activation_energy_ref": 70.27150883243303, - "activation_energy_abs_error": 0.526863135775784, - "enthalpy_of_reaction_pred": 39.815477427095175, - "enthalpy_of_reaction_ref": 42.46971797582228, - "enthalpy_of_reaction_abs_error": 2.6542405487271026 - }, - "005299": { - "activation_energy_pred": 64.92535148319439, - "activation_energy_ref": 67.61758304823888, - "activation_energy_abs_error": 2.6922315650444943, - "enthalpy_of_reaction_pred": -34.74846248302492, - "enthalpy_of_reaction_ref": -33.57674696907634, - "enthalpy_of_reaction_abs_error": 1.171715513948584 - }, - "006078": { - "activation_energy_pred": 95.22610084866756, - "activation_energy_ref": 93.78011389751919, - "activation_energy_abs_error": 1.4459869511483703, - "enthalpy_of_reaction_pred": 41.27928174423869, - "enthalpy_of_reaction_ref": 36.892043618427124, - "enthalpy_of_reaction_abs_error": 4.387238125811564 - }, - "009030": { - "activation_energy_pred": 115.64054105663672, - "activation_energy_ref": 119.0939744215575, - "activation_energy_abs_error": 3.453433364920784, - "enthalpy_of_reaction_pred": 72.62721419817535, - "enthalpy_of_reaction_ref": 73.7418410416285, - "enthalpy_of_reaction_abs_error": 1.114626843453152 - }, - "006844": { - "activation_energy_pred": 90.66578739901888, - "activation_energy_ref": 92.97351306086057, - "activation_energy_abs_error": 2.307725661841687, - "enthalpy_of_reaction_pred": 49.97202738162014, - "enthalpy_of_reaction_ref": 50.05409501772374, - "enthalpy_of_reaction_abs_error": 0.08206763610360213 - }, - "007996": { - "activation_energy_pred": 64.46369012162904, - "activation_energy_ref": 66.56456238764804, - "activation_energy_abs_error": 2.100872266018996, - "enthalpy_of_reaction_pred": -7.352801685483428, - "enthalpy_of_reaction_ref": -6.2561801837873645, - "enthalpy_of_reaction_abs_error": 1.0966215016960632 - }, - "010921": { - "activation_energy_pred": 132.93595206568716, - "activation_energy_ref": 137.06032954371767, - "activation_energy_abs_error": 4.12437747803051, - "enthalpy_of_reaction_pred": 102.0159008737246, - "enthalpy_of_reaction_ref": 106.02469753354671, - "enthalpy_of_reaction_abs_error": 4.00879665982211 - }, - "000981": { - "activation_energy_pred": 88.16606002661865, - "activation_energy_ref": 89.88613079345669, - "activation_energy_abs_error": 1.7200707668380346, - "enthalpy_of_reaction_pred": 10.956012312381063, - "enthalpy_of_reaction_ref": 10.614208786020754, - "enthalpy_of_reaction_abs_error": 0.34180352636030875 - }, - "001853": { - "activation_energy_pred": 64.77897105147713, - "activation_energy_ref": 66.8705257048714, - "activation_energy_abs_error": 2.091554653394269, - "enthalpy_of_reaction_pred": -7.015000689221779, - "enthalpy_of_reaction_ref": -5.181571001798147, - "enthalpy_of_reaction_abs_error": 1.8334296874236315 - }, - "007398": { - "activation_energy_pred": 121.49575832529808, - "activation_energy_ref": 125.93034796128632, - "activation_energy_abs_error": 4.434589635988232, - "enthalpy_of_reaction_pred": 99.26845277071698, - "enthalpy_of_reaction_ref": 102.40189194850973, - "enthalpy_of_reaction_abs_error": 3.133439177792752 - }, - "009202": { - "activation_energy_pred": 110.70864651107695, - "activation_energy_ref": 112.36223061539931, - "activation_energy_abs_error": 1.6535841043223627, - "enthalpy_of_reaction_pred": 64.24974949067109, - "enthalpy_of_reaction_ref": 60.15638460559421, - "enthalpy_of_reaction_abs_error": 4.0933648850768805 - }, - "003738": { - "activation_energy_pred": 113.15207371741417, - "activation_energy_ref": 113.65720856640837, - "activation_energy_abs_error": 0.5051348489942029, - "enthalpy_of_reaction_pred": 41.13290131255053, - "enthalpy_of_reaction_ref": 37.55415758021991, - "enthalpy_of_reaction_abs_error": 3.578743732330622 - }, - "000720": { - "activation_energy_pred": 59.72321614064276, - "activation_energy_ref": 60.72374514222611, - "activation_energy_abs_error": 1.0005290015833452, - "enthalpy_of_reaction_pred": 47.720020739827305, - "enthalpy_of_reaction_ref": 42.176397091534454, - "enthalpy_of_reaction_abs_error": 5.543623648292851 - }, - "005252": { - "activation_energy_pred": 72.76233459668583, - "activation_energy_ref": 72.23214422841556, - "activation_energy_abs_error": 0.5301903682702687, - "enthalpy_of_reaction_pred": 41.13290131255053, - "enthalpy_of_reaction_ref": 38.579612754663685, - "enthalpy_of_reaction_abs_error": 2.5532885578868445 - }, - "004380": { - "activation_energy_pred": 53.80043867271161, - "activation_energy_ref": 55.49474835663568, - "activation_energy_abs_error": 1.6943096839240752, - "enthalpy_of_reaction_pred": 4.008571822429076, - "enthalpy_of_reaction_ref": 4.596620998694561, - "enthalpy_of_reaction_abs_error": 0.5880491762654856 - }, - "007505": { - "activation_energy_pred": 46.99937861444778, - "activation_energy_ref": 44.430391900852555, - "activation_energy_abs_error": 2.5689867135952227, - "enthalpy_of_reaction_pred": 42.63048572934349, - "enthalpy_of_reaction_ref": 42.26094332241337, - "enthalpy_of_reaction_abs_error": 0.3695424069301225 - }, - "003999": { - "activation_energy_pred": 78.85401256277692, - "activation_energy_ref": 78.89678324060515, - "activation_energy_abs_error": 0.042770677828229964, - "enthalpy_of_reaction_pred": -5.157095209724503, - "enthalpy_of_reaction_ref": -5.4044845726457424, - "enthalpy_of_reaction_abs_error": 0.2473893629212398 - }, - "011460": { - "activation_energy_pred": 70.87064901753911, - "activation_energy_ref": 72.81283745841938, - "activation_energy_abs_error": 1.9421884408802725, - "enthalpy_of_reaction_pred": 35.851945737493224, - "enthalpy_of_reaction_ref": 38.219972530030645, - "enthalpy_of_reaction_abs_error": 2.368026792537421 - }, - "002077": { - "activation_energy_pred": 72.75107456347905, - "activation_energy_ref": 75.46006451649009, - "activation_energy_abs_error": 2.7089899530110415, - "enthalpy_of_reaction_pred": 10.719551614980446, - "enthalpy_of_reaction_ref": 12.540091202536132, - "enthalpy_of_reaction_abs_error": 1.820539587555686 - }, - "010780": { - "activation_energy_pred": 68.79880290708388, - "activation_energy_ref": 69.4593716681702, - "activation_energy_abs_error": 0.6605687610863242, - "enthalpy_of_reaction_pred": 19.299696920235874, - "enthalpy_of_reaction_ref": 17.64635837188689, - "enthalpy_of_reaction_abs_error": 1.6533385483489837 - }, - "007737": { - "activation_energy_pred": 62.78594517346937, - "activation_energy_ref": 64.70418223144952, - "activation_energy_abs_error": 1.91823705798015, - "enthalpy_of_reaction_pred": 29.366166609106585, - "enthalpy_of_reaction_ref": 30.47085022358806, - "enthalpy_of_reaction_abs_error": 1.1046836144814733 - }, - "011652": { - "activation_energy_pred": 72.1092526705761, - "activation_energy_ref": 74.5310961365467, - "activation_energy_abs_error": 2.4218434659705963, - "enthalpy_of_reaction_pred": 8.242344309022883, - "enthalpy_of_reaction_ref": 9.880394464882556, - "enthalpy_of_reaction_abs_error": 1.6380501558596734 - }, - "003397": { - "activation_energy_pred": 70.05992662650533, - "activation_energy_ref": 74.03515301528387, - "activation_energy_abs_error": 3.9752263887785375, - "enthalpy_of_reaction_pred": 2.5560275384341367, - "enthalpy_of_reaction_ref": 2.738455072394572, - "enthalpy_of_reaction_abs_error": 0.18242753396043554 - }, - "002245": { - "activation_energy_pred": 104.74082891028957, - "activation_energy_ref": 108.52789642615244, - "activation_energy_abs_error": 3.787067515862873, - "enthalpy_of_reaction_pred": 75.68994323100196, - "enthalpy_of_reaction_ref": 79.19542000841466, - "enthalpy_of_reaction_abs_error": 3.505476777412696 - }, - "000512": { - "activation_energy_pred": 62.52696440965519, - "activation_energy_ref": 64.60325223082327, - "activation_energy_abs_error": 2.07628782116808, - "enthalpy_of_reaction_pred": 10.167809987731744, - "enthalpy_of_reaction_ref": 10.843753876746632, - "enthalpy_of_reaction_abs_error": 0.6759438890148886 - }, - "005060": { - "activation_energy_pred": 61.41222112198011, - "activation_energy_ref": 65.11934304903843, - "activation_energy_abs_error": 3.707121927058324, - "enthalpy_of_reaction_pred": -4.796774147049291, - "enthalpy_of_reaction_ref": -2.0381262870214414, - "enthalpy_of_reaction_abs_error": 2.7586478600278497 - }, - "006281": { - "activation_energy_pred": 121.02283693052595, - "activation_energy_ref": 123.82690126620582, - "activation_energy_abs_error": 2.8040643356798682, - "enthalpy_of_reaction_pred": 75.17198170343181, - "enthalpy_of_reaction_ref": 75.25837124450481, - "enthalpy_of_reaction_abs_error": 0.08638954107300378 - }, - "011236": { - "activation_energy_pred": 101.79070020953077, - "activation_energy_ref": 105.10988030751469, - "activation_energy_abs_error": 3.319180097983917, - "enthalpy_of_reaction_pred": 41.14416134575731, - "enthalpy_of_reaction_ref": 40.09930673468625, - "enthalpy_of_reaction_abs_error": 1.0448546110710595 - }, - "007353": { - "activation_energy_pred": 67.74035978547181, - "activation_energy_ref": 62.368340799672296, - "activation_energy_abs_error": 5.372018985799514, - "enthalpy_of_reaction_pred": 34.72594241661136, - "enthalpy_of_reaction_ref": 28.677311119099613, - "enthalpy_of_reaction_abs_error": 6.048631297511747 - }, - "002621": { - "activation_energy_pred": 96.62234496659948, - "activation_energy_ref": 96.82323422105401, - "activation_energy_abs_error": 0.20088925445452332, - "enthalpy_of_reaction_pred": 24.11899113372783, - "enthalpy_of_reaction_ref": 25.238627411890775, - "enthalpy_of_reaction_abs_error": 1.1196362781629432 - }, - "000176": { - "activation_energy_pred": 81.0722391049494, - "activation_energy_ref": 83.35203213311615, - "activation_energy_abs_error": 2.2797930281667504, - "enthalpy_of_reaction_pred": 14.322762241878081, - "enthalpy_of_reaction_ref": 13.864969163114438, - "enthalpy_of_reaction_abs_error": 0.4577930787636433 - }, - "001898": { - "activation_energy_pred": 112.71293242229149, - "activation_energy_ref": 118.83949687425047, - "activation_energy_abs_error": 6.126564451958984, - "enthalpy_of_reaction_pred": 41.358101976744365, - "enthalpy_of_reaction_ref": 41.15443727027741, - "enthalpy_of_reaction_abs_error": 0.20366470646695234 - }, - "005404": { - "activation_energy_pred": 113.42231451443513, - "activation_energy_ref": 118.06735722511075, - "activation_energy_abs_error": 4.645042710675625, - "enthalpy_of_reaction_pred": 80.46419731163769, - "enthalpy_of_reaction_ref": 82.56495763346902, - "enthalpy_of_reaction_abs_error": 2.1007603218313307 - }, - "000344": { - "activation_energy_pred": 76.08404439332662, - "activation_energy_ref": 77.44283938710578, - "activation_energy_abs_error": 1.3587949937791564, - "enthalpy_of_reaction_pred": 46.27873648906825, - "enthalpy_of_reaction_ref": 37.1794745735242, - "enthalpy_of_reaction_abs_error": 9.099261915544048 - }, - "001296": { - "activation_energy_pred": 87.5805382997205, - "activation_energy_ref": 87.8476010177983, - "activation_energy_abs_error": 0.2670627180777956, - "enthalpy_of_reaction_pred": 13.849840847076848, - "enthalpy_of_reaction_ref": 10.330042260611663, - "enthalpy_of_reaction_abs_error": 3.5197985864651855 - }, - "005636": { - "activation_energy_pred": 67.30121849032003, - "activation_energy_ref": 70.67581034800969, - "activation_energy_abs_error": 3.3745918576896656, - "enthalpy_of_reaction_pred": 7.341541652276646, - "enthalpy_of_reaction_ref": 6.322965638159076, - "enthalpy_of_reaction_abs_error": 1.0185760141175706 - }, - "011004": { - "activation_energy_pred": 62.04278298167628, - "activation_energy_ref": 63.79480438280734, - "activation_energy_abs_error": 1.75202140113106, - "enthalpy_of_reaction_pred": 15.426245496346382, - "enthalpy_of_reaction_ref": 15.08154181620921, - "enthalpy_of_reaction_abs_error": 0.34470368013717234 - }, - "007161": { - "activation_energy_pred": 90.0352255392936, - "activation_energy_ref": 100.71950647962512, - "activation_energy_abs_error": 10.684280940331519, - "enthalpy_of_reaction_pred": 45.89589535995037, - "enthalpy_of_reaction_ref": 42.55992063964368, - "enthalpy_of_reaction_abs_error": 3.3359747203066945 - }, - "008915": { - "activation_energy_pred": 96.07060333935078, - "activation_energy_ref": 100.01348128900281, - "activation_energy_abs_error": 3.942877949652029, - "enthalpy_of_reaction_pred": 6.485779128415743, - "enthalpy_of_reaction_ref": 7.051610975759104, - "enthalpy_of_reaction_abs_error": 0.565831847343361 - }, - "002413": { - "activation_energy_pred": 75.3634022679762, - "activation_energy_ref": 77.06813554710243, - "activation_energy_abs_error": 1.7047332791262306, - "enthalpy_of_reaction_pred": 56.142525580187794, - "enthalpy_of_reaction_ref": 58.40908830409171, - "enthalpy_of_reaction_abs_error": 2.2665627239039168 - }, - "011838": { - "activation_energy_pred": 60.8041793286975, - "activation_energy_ref": 62.05654396637692, - "activation_energy_abs_error": 1.2523646376794204, - "enthalpy_of_reaction_pred": 35.17634374496993, - "enthalpy_of_reaction_ref": 31.83368623087881, - "enthalpy_of_reaction_abs_error": 3.3426575140911154 - }, - "008129": { - "activation_energy_pred": 81.02719897209317, - "activation_energy_ref": 82.31367235232028, - "activation_energy_abs_error": 1.2864733802271076, - "enthalpy_of_reaction_pred": 28.758124815823976, - "enthalpy_of_reaction_ref": 27.860652749222936, - "enthalpy_of_reaction_abs_error": 0.8974720666010398 - }, - "006275": { - "activation_energy_pred": 63.61918763097492, - "activation_energy_ref": 63.530914695729734, - "activation_energy_abs_error": 0.08827293524518609, - "enthalpy_of_reaction_pred": -6.553339327627327, - "enthalpy_of_reaction_ref": -4.282363324397011, - "enthalpy_of_reaction_abs_error": 2.2709760032303166 - }, - "010310": { - "activation_energy_pred": 112.96065315286978, - "activation_energy_ref": 114.87001666487777, - "activation_energy_abs_error": 1.9093635120079853, - "enthalpy_of_reaction_pred": 34.343101287522586, - "enthalpy_of_reaction_ref": 35.56972533167573, - "enthalpy_of_reaction_abs_error": 1.2266240441531409 - }, - "003707": { - "activation_energy_pred": 52.516794886876596, - "activation_energy_ref": 51.168534922850085, - "activation_energy_abs_error": 1.3482599640265107, - "enthalpy_of_reaction_pred": 27.271800432237796, - "enthalpy_of_reaction_ref": 27.72444291220745, - "enthalpy_of_reaction_abs_error": 0.45264247996965423 - }, - "000182": { - "activation_energy_pred": 78.02077010530047, - "activation_energy_ref": 81.21478106462746, - "activation_energy_abs_error": 3.194010959326988, - "enthalpy_of_reaction_pred": 69.31676443474134, - "enthalpy_of_reaction_ref": 73.6360152749985, - "enthalpy_of_reaction_abs_error": 4.319250840257155 - }, - "001050": { - "activation_energy_pred": 73.57305698771961, - "activation_energy_ref": 74.07369345345069, - "activation_energy_abs_error": 0.5006364657310769, - "enthalpy_of_reaction_pred": 20.358140041906154, - "enthalpy_of_reaction_ref": 19.932689245208167, - "enthalpy_of_reaction_abs_error": 0.42545079669798724 - }, - "004522": { - "activation_energy_pred": 69.85724602875416, - "activation_energy_ref": 69.0136696517875, - "activation_energy_abs_error": 0.8435763769666664, - "enthalpy_of_reaction_pred": 22.452506218774943, - "enthalpy_of_reaction_ref": 22.342681397974957, - "enthalpy_of_reaction_abs_error": 0.1098248207999859 - }, - "001262": { - "activation_energy_pred": 48.13664196856553, - "activation_energy_ref": 48.936830692517105, - "activation_energy_abs_error": 0.8001887239515781, - "enthalpy_of_reaction_pred": 16.304528086679056, - "enthalpy_of_reaction_ref": 16.37633553048363, - "enthalpy_of_reaction_abs_error": 0.07180744380457327 - }, - "004710": { - "activation_energy_pred": 106.27219342670287, - "activation_energy_ref": 130.69293592264876, - "activation_energy_abs_error": 24.420742495945888, - "enthalpy_of_reaction_pred": 69.86850606196094, - "enthalpy_of_reaction_ref": 71.2696274361515, - "enthalpy_of_reaction_abs_error": 1.4011213741905522 - }, - "009833": { - "activation_energy_pred": 83.16660528181819, - "activation_energy_ref": 83.19928735931171, - "activation_energy_abs_error": 0.03268207749351859, - "enthalpy_of_reaction_pred": 61.38970105556655, - "enthalpy_of_reaction_ref": 60.521233346895315, - "enthalpy_of_reaction_abs_error": 0.8684677086712327 - }, - "006047": { - "activation_energy_pred": 51.69481246260693, - "activation_energy_ref": 52.07349560695002, - "activation_energy_abs_error": 0.3786831443430856, - "enthalpy_of_reaction_pred": 8.658965537732001, - "enthalpy_of_reaction_ref": 6.63939436970395, - "enthalpy_of_reaction_abs_error": 2.019571168028051 - }, - "007195": { - "activation_energy_pred": 68.41596177799511, - "activation_energy_ref": 60.96891546930419, - "activation_energy_abs_error": 7.447046308690915, - "enthalpy_of_reaction_pred": 4.594093549269019, - "enthalpy_of_reaction_ref": 1.7446820971090347, - "enthalpy_of_reaction_abs_error": 2.849411452159984 - }, - "010122": { - "activation_energy_pred": 66.95215746082249, - "activation_energy_ref": 69.96705887978896, - "activation_energy_abs_error": 3.014901418966474, - "enthalpy_of_reaction_pred": 11.620354271697579, - "enthalpy_of_reaction_ref": 10.837315629789373, - "enthalpy_of_reaction_abs_error": 0.783038641908206 - }, - "003535": { - "activation_energy_pred": 58.2256317238498, - "activation_energy_ref": 59.901635785994586, - "activation_energy_abs_error": 1.6760040621447843, - "enthalpy_of_reaction_pred": 32.81173677108018, - "enthalpy_of_reaction_ref": 34.974376806698274, - "enthalpy_of_reaction_abs_error": 2.1626400356180966 - }, - "001606": { - "activation_energy_pred": 78.8652725959546, - "activation_energy_ref": 80.76453060875065, - "activation_energy_abs_error": 1.8992580127960537, - "enthalpy_of_reaction_pred": 44.36453084353707, - "enthalpy_of_reaction_ref": 44.77369579541846, - "enthalpy_of_reaction_abs_error": 0.4091649518813938 - }, - "004374": { - "activation_energy_pred": 67.24491832425701, - "activation_energy_ref": 71.22525574086467, - "activation_energy_abs_error": 3.9803374166076537, - "enthalpy_of_reaction_pred": -10.685771515360102, - "enthalpy_of_reaction_ref": -8.842671794409398, - "enthalpy_of_reaction_abs_error": 1.843099720950704 - }, - "010546": { - "activation_energy_pred": 97.286686925916, - "activation_energy_ref": 105.14220062104869, - "activation_energy_abs_error": 7.855513695132686, - "enthalpy_of_reaction_pred": 18.08361333369976, - "enthalpy_of_reaction_ref": 17.960450258280616, - "enthalpy_of_reaction_abs_error": 0.12316307541914284 - }, - "011494": { - "activation_energy_pred": 63.7543080294563, - "activation_energy_ref": 64.11399716805317, - "activation_energy_abs_error": 0.35968913859687746, - "enthalpy_of_reaction_pred": -21.1913824993826, - "enthalpy_of_reaction_ref": -19.9748359801888, - "enthalpy_of_reaction_abs_error": 1.2165465191937983 - }, - "006423": { - "activation_energy_pred": 59.543055609305156, - "activation_energy_ref": 64.18194916244829, - "activation_energy_abs_error": 4.638893553143134, - "enthalpy_of_reaction_pred": 19.074496256071143, - "enthalpy_of_reaction_ref": 19.948891790234484, - "enthalpy_of_reaction_abs_error": 0.8743955341633409 - }, - "003151": { - "activation_energy_pred": 104.95476954127662, - "activation_energy_ref": 114.31923266881495, - "activation_energy_abs_error": 9.364463127538329, - "enthalpy_of_reaction_pred": 28.09378285650746, - "enthalpy_of_reaction_ref": 28.958695706824074, - "enthalpy_of_reaction_abs_error": 0.8649128503166139 - }, - "002083": { - "activation_energy_pred": 91.87061095237732, - "activation_energy_ref": 93.50272880404373, - "activation_energy_abs_error": 1.6321178516664077, - "enthalpy_of_reaction_pred": 14.255202042608289, - "enthalpy_of_reaction_ref": 15.520154419064056, - "enthalpy_of_reaction_abs_error": 1.264952376455767 - }, - "010774": { - "activation_energy_pred": 83.86472734078416, - "activation_energy_ref": 85.5863057008537, - "activation_energy_abs_error": 1.7215783600695431, - "enthalpy_of_reaction_pred": 58.30445195629727, - "enthalpy_of_reaction_ref": 53.76383300111047, - "enthalpy_of_reaction_abs_error": 4.540618955186801 - }, - "006611": { - "activation_energy_pred": 103.3671048588003, - "activation_energy_ref": 101.52205247574602, - "activation_energy_abs_error": 1.8450523830542807, - "enthalpy_of_reaction_pred": 62.988625771249644, - "enthalpy_of_reaction_ref": 62.38329497742234, - "enthalpy_of_reaction_abs_error": 0.6053307938273065 - }, - "003363": { - "activation_energy_pred": 81.16231937060365, - "activation_energy_ref": 80.33388731314335, - "activation_energy_abs_error": 0.8284320574603043, - "enthalpy_of_reaction_pred": 16.05680735607166, - "enthalpy_of_reaction_ref": 16.613111412589205, - "enthalpy_of_reaction_abs_error": 0.556304056517547 - }, - "009659": { - "activation_energy_pred": 108.68184053344885, - "activation_energy_ref": 112.58944400653127, - "activation_energy_abs_error": 3.9076034730824176, - "enthalpy_of_reaction_pred": 103.09686406177934, - "enthalpy_of_reaction_ref": 107.27387049494428, - "enthalpy_of_reaction_abs_error": 4.177006433164934 - }, - "001434": { - "activation_energy_pred": 82.10816216017702, - "activation_energy_ref": 83.61601381294895, - "activation_energy_abs_error": 1.507851652771933, - "enthalpy_of_reaction_pred": 71.8615319399687, - "enthalpy_of_reaction_ref": 66.90732342377305, - "enthalpy_of_reaction_abs_error": 4.954208516195649 - }, - "005094": { - "activation_energy_pred": 114.4807576360763, - "activation_energy_ref": 120.17294391567702, - "activation_energy_abs_error": 5.692186279600719, - "enthalpy_of_reaction_pred": 87.59179833292728, - "enthalpy_of_reaction_ref": 89.57307900398155, - "enthalpy_of_reaction_abs_error": 1.9812806710542645 - }, - "004146": { - "activation_energy_pred": 88.41378075722605, - "activation_energy_ref": 88.87170221508131, - "activation_energy_abs_error": 0.4579214578552637, - "enthalpy_of_reaction_pred": 93.89741693000542, - "enthalpy_of_reaction_ref": 46.22066883469233, - "enthalpy_of_reaction_abs_error": 47.67674809531309 - }, - "010789": { - "activation_energy_pred": 102.10598113934975, - "activation_energy_ref": 106.02952226545312, - "activation_energy_abs_error": 3.9235411261033732, - "enthalpy_of_reaction_pred": 90.71082753184601, - "enthalpy_of_reaction_ref": 94.32126750599127, - "enthalpy_of_reaction_abs_error": 3.6104399741452653 - }, - "008776": { - "activation_energy_pred": 75.4872626332508, - "activation_energy_ref": 78.99009157420369, - "activation_energy_abs_error": 3.502828940952895, - "enthalpy_of_reaction_pred": 52.854595883138245, - "enthalpy_of_reaction_ref": 53.21981474925997, - "enthalpy_of_reaction_abs_error": 0.3652188661217224 - }, - "004987": { - "activation_energy_pred": 131.5059278481349, - "activation_energy_ref": 133.97507886317908, - "activation_energy_abs_error": 2.46915101504419, - "enthalpy_of_reaction_pred": 96.1832036714477, - "enthalpy_of_reaction_ref": 100.95319319548435, - "enthalpy_of_reaction_abs_error": 4.769989524036646 - }, - "005855": { - "activation_energy_pred": 87.49045803406625, - "activation_energy_ref": 87.9031809104199, - "activation_energy_abs_error": 0.412722876353655, - "enthalpy_of_reaction_pred": 68.02186061567045, - "enthalpy_of_reaction_ref": 70.9006462940597, - "enthalpy_of_reaction_abs_error": 2.8787856783892494 - }, - "005069": { - "activation_energy_pred": 96.87006569720688, - "activation_energy_ref": 97.94059041360742, - "activation_energy_abs_error": 1.0705247164005414, - "enthalpy_of_reaction_pred": 36.6063679625222, - "enthalpy_of_reaction_ref": 36.12224978787708, - "enthalpy_of_reaction_abs_error": 0.4841181746451184 - }, - "000729": { - "activation_energy_pred": 97.4105472912197, - "activation_energy_ref": 102.40534262295114, - "activation_energy_abs_error": 4.994795331731439, - "enthalpy_of_reaction_pred": 15.493805695616174, - "enthalpy_of_reaction_ref": 16.83503201251733, - "enthalpy_of_reaction_abs_error": 1.3412263169011567 - }, - "004389": { - "activation_energy_pred": 152.24690901912982, - "activation_energy_ref": 159.39435570387286, - "activation_energy_abs_error": 7.147446684743045, - "enthalpy_of_reaction_pred": 61.81758231751155, - "enthalpy_of_reaction_ref": 62.68851494693081, - "enthalpy_of_reaction_abs_error": 0.8709326294192579 - }, - "011469": { - "activation_energy_pred": 74.49637971087941, - "activation_energy_ref": 90.5674640519428, - "activation_energy_abs_error": 16.071084341063397, - "enthalpy_of_reaction_pred": -5.224655408965191, - "enthalpy_of_reaction_ref": -4.755937553476542, - "enthalpy_of_reaction_abs_error": 0.46871785548864864 - }, - "002842": { - "activation_energy_pred": 77.19878768103081, - "activation_energy_ref": 78.7593581060355, - "activation_energy_abs_error": 1.5605704250046983, - "enthalpy_of_reaction_pred": 64.65511068620253, - "enthalpy_of_reaction_ref": 62.59409146627877, - "enthalpy_of_reaction_abs_error": 2.0610192199237645 - }, - "003990": { - "activation_energy_pred": 49.476585920434445, - "activation_energy_ref": 51.420275587646756, - "activation_energy_abs_error": 1.9436896672123112, - "enthalpy_of_reaction_pred": 25.098614022892434, - "enthalpy_of_reaction_ref": 25.93380026583327, - "enthalpy_of_reaction_abs_error": 0.8351862429408357 - }, - "009496": { - "activation_energy_pred": 91.47650979005266, - "activation_energy_ref": 94.3687629433698, - "activation_energy_abs_error": 2.8922531533171423, - "enthalpy_of_reaction_pred": 17.475571540388046, - "enthalpy_of_reaction_ref": 18.465711706667207, - "enthalpy_of_reaction_abs_error": 0.9901401662791613 - }, - "008544": { - "activation_energy_pred": 49.25138525624061, - "activation_energy_ref": 51.600723397685215, - "activation_energy_abs_error": 2.349338141444605, - "enthalpy_of_reaction_pred": -7.476662050787127, - "enthalpy_of_reaction_ref": -6.7101493861409836, - "enthalpy_of_reaction_abs_error": 0.7665126646461431 - }, - "007168": { - "activation_energy_pred": 92.94031410722528, - "activation_energy_ref": 97.54980532615446, - "activation_energy_abs_error": 4.609491218929179, - "enthalpy_of_reaction_pred": -17.8133725366788, - "enthalpy_of_reaction_ref": -16.941402582859155, - "enthalpy_of_reaction_abs_error": 0.8719699538196437 - }, - "007954": { - "activation_energy_pred": 100.34941595877171, - "activation_energy_ref": 98.44731966932886, - "activation_energy_abs_error": 1.9020962894428521, - "enthalpy_of_reaction_pred": 93.4807957012672, - "enthalpy_of_reaction_ref": 92.66923529680935, - "enthalpy_of_reaction_abs_error": 0.8115604044578504 - }, - "008120": { - "activation_energy_pred": 75.2395419026434, - "activation_energy_ref": 77.91382796355174, - "activation_energy_abs_error": 2.6742860609083436, - "enthalpy_of_reaction_pred": 17.340451141877566, - "enthalpy_of_reaction_ref": 18.602832750126254, - "enthalpy_of_reaction_abs_error": 1.2623816082486883 - }, - "011831": { - "activation_energy_pred": 70.39772762276698, - "activation_energy_ref": 70.82858612074051, - "activation_energy_abs_error": 0.4308584979735315, - "enthalpy_of_reaction_pred": 55.42188345477916, - "enthalpy_of_reaction_ref": 56.8937490513199, - "enthalpy_of_reaction_abs_error": 1.471865596540738 - }, - "006886": { - "activation_energy_pred": 105.2137503050617, - "activation_energy_ref": 108.62546699220547, - "activation_energy_abs_error": 3.4117166871437803, - "enthalpy_of_reaction_pred": 94.85451975275646, - "enthalpy_of_reaction_ref": 100.41681072959909, - "enthalpy_of_reaction_abs_error": 5.5622909768426325 - }, - "006288": { - "activation_energy_pred": 87.49045803406625, - "activation_energy_ref": 88.79734278441174, - "activation_energy_abs_error": 1.306884750345489, - "enthalpy_of_reaction_pred": 71.14088981458917, - "enthalpy_of_reaction_ref": 71.59806036078953, - "enthalpy_of_reaction_abs_error": 0.45717054620035924 - }, - "008312": { - "activation_energy_pred": 71.23097008024342, - "activation_energy_ref": 73.51138323836494, - "activation_energy_abs_error": 2.280413158121519, - "enthalpy_of_reaction_pred": 31.640693317342084, - "enthalpy_of_reaction_ref": 28.142286583723035, - "enthalpy_of_reaction_abs_error": 3.498406733619049 - }, - "002628": { - "activation_energy_pred": 66.86207719516824, - "activation_energy_ref": 69.12260416298523, - "activation_energy_abs_error": 2.260526967816986, - "enthalpy_of_reaction_pred": 59.22777467942797, - "enthalpy_of_reaction_ref": 58.38044400361832, - "enthalpy_of_reaction_abs_error": 0.8473306758096442 - }, - "001891": { - "activation_energy_pred": 89.06686268333578, - "activation_energy_ref": 91.14409660550882, - "activation_energy_abs_error": 2.0772339221730363, - "enthalpy_of_reaction_pred": 66.36663573395344, - "enthalpy_of_reaction_ref": 67.17449517353089, - "enthalpy_of_reaction_abs_error": 0.8078594395774417 - }, - "000943": { - "activation_energy_pred": 67.3800387227675, - "activation_energy_ref": 67.7240434778796, - "activation_energy_abs_error": 0.3440047551121097, - "enthalpy_of_reaction_pred": -27.451960963604506, - "enthalpy_of_reaction_ref": -28.11153479278437, - "enthalpy_of_reaction_abs_error": 0.6595738291798625 - }, - "004719": { - "activation_energy_pred": 52.854595883138245, - "activation_energy_ref": 54.61463654480758, - "activation_energy_abs_error": 1.7600406616693363, - "enthalpy_of_reaction_pred": 4.8418142798764165, - "enthalpy_of_reaction_ref": 15.078222165757325, - "enthalpy_of_reaction_abs_error": 10.236407885880908 - }, - "010917": { - "activation_energy_pred": 70.53284802130656, - "activation_energy_ref": 69.83449499827111, - "activation_energy_abs_error": 0.6983530230354518, - "enthalpy_of_reaction_pred": 21.32650289789308, - "enthalpy_of_reaction_ref": 19.876352638966637, - "enthalpy_of_reaction_abs_error": 1.450150258926442 - }, - "009006": { - "activation_energy_pred": 104.42554798044148, - "activation_energy_ref": 104.38957011522143, - "activation_energy_abs_error": 0.035977865220047534, - "enthalpy_of_reaction_pred": 80.84703844075557, - "enthalpy_of_reaction_ref": 60.39646194042871, - "enthalpy_of_reaction_abs_error": 20.45057650032686 - }, - "006872": { - "activation_energy_pred": 102.80410319834482, - "activation_energy_ref": 104.99222040292807, - "activation_energy_abs_error": 2.18811720458325, - "enthalpy_of_reaction_pred": 74.18109878100222, - "enthalpy_of_reaction_ref": 64.1519645646622, - "enthalpy_of_reaction_abs_error": 10.029134216340026 - }, - "010319": { - "activation_energy_pred": 106.65503455582075, - "activation_energy_ref": 110.80915200308664, - "activation_energy_abs_error": 4.1541174472658895, - "enthalpy_of_reaction_pred": 77.8743896735541, - "enthalpy_of_reaction_ref": 77.82603688133531, - "enthalpy_of_reaction_abs_error": 0.048352792218793184 - }, - "009234": { - "activation_energy_pred": 82.55856348850648, - "activation_energy_ref": 83.72185143950628, - "activation_energy_abs_error": 1.163287950999802, - "enthalpy_of_reaction_pred": 75.57734289890504, - "enthalpy_of_reaction_ref": 77.40941873574047, - "enthalpy_of_reaction_abs_error": 1.832075836835429 - }, - "001059": { - "activation_energy_pred": 103.23198446028982, - "activation_energy_ref": 103.14589219138725, - "activation_energy_abs_error": 0.0860922689025756, - "enthalpy_of_reaction_pred": 21.574223628471373, - "enthalpy_of_reaction_ref": 21.494967208855087, - "enthalpy_of_reaction_abs_error": 0.07925641961628571 - }, - "001865": { - "activation_energy_pred": 67.2561783574638, - "activation_energy_ref": 67.87143936112989, - "activation_energy_abs_error": 0.6152610036660917, - "enthalpy_of_reaction_pred": -19.828918481071014, - "enthalpy_of_reaction_ref": -20.881480836949777, - "enthalpy_of_reaction_abs_error": 1.052562355878763 - }, - "006618": { - "activation_energy_pred": 90.41806666844059, - "activation_energy_ref": 93.14615653580404, - "activation_energy_abs_error": 2.728089867363451, - "enthalpy_of_reaction_pred": 28.668044550169725, - "enthalpy_of_reaction_ref": 27.217168099741684, - "enthalpy_of_reaction_abs_error": 1.4508764504280407 - }, - "009650": { - "activation_energy_pred": 123.83784523280337, - "activation_energy_ref": 134.5640197636385, - "activation_energy_abs_error": 10.726174530835124, - "enthalpy_of_reaction_pred": 107.08291581776575, - "enthalpy_of_reaction_ref": 115.38477860629791, - "enthalpy_of_reaction_abs_error": 8.301862788532162 - }, - "008782": { - "activation_energy_pred": 128.09413778581074, - "activation_energy_ref": 132.9789839774312, - "activation_energy_abs_error": 4.884846191620454, - "enthalpy_of_reaction_pred": 26.5961984397145, - "enthalpy_of_reaction_ref": 28.018408311443636, - "enthalpy_of_reaction_abs_error": 1.4222098717291374 - }, - "004973": { - "activation_energy_pred": 126.27001240593381, - "activation_energy_ref": 128.83613093881286, - "activation_energy_abs_error": 2.5661185328790452, - "enthalpy_of_reaction_pred": 48.733423728641355, - "enthalpy_of_reaction_ref": 50.91228648117976, - "enthalpy_of_reaction_abs_error": 2.178862752538407 - }, - "003964": { - "activation_energy_pred": 124.02926579731866, - "activation_energy_ref": 131.95755377420573, - "activation_energy_abs_error": 7.928287976887077, - "enthalpy_of_reaction_pred": 86.6572155765898, - "enthalpy_of_reaction_ref": 80.26160839013755, - "enthalpy_of_reaction_abs_error": 6.395607186452253 - }, - "009462": { - "activation_energy_pred": 47.67498060700018, - "activation_energy_ref": 47.37152374078869, - "activation_energy_abs_error": 0.3034568662114907, - "enthalpy_of_reaction_pred": 9.368347629904747, - "enthalpy_of_reaction_ref": 8.286299763974966, - "enthalpy_of_reaction_abs_error": 1.0820478659297805 - }, - "003158": { - "activation_energy_pred": 90.13656583821285, - "activation_energy_ref": 91.0315942010493, - "activation_energy_abs_error": 0.8950283628364559, - "enthalpy_of_reaction_pred": 80.11513628216926, - "enthalpy_of_reaction_ref": 81.91586355151958, - "enthalpy_of_reaction_abs_error": 1.8007272693503182 - }, - "001092": { - "activation_energy_pred": 106.04699276250903, - "activation_energy_ref": 108.7915371801646, - "activation_energy_abs_error": 2.744544417655561, - "enthalpy_of_reaction_pred": 71.79397174069891, - "enthalpy_of_reaction_ref": 62.14041254980839, - "enthalpy_of_reaction_abs_error": 9.653559190890519 - }, - "000140": { - "activation_energy_pred": 92.67007331023342, - "activation_energy_ref": 95.66352440358605, - "activation_energy_abs_error": 2.9934510933526326, - "enthalpy_of_reaction_pred": 71.07332961531938, - "enthalpy_of_reaction_ref": 70.94146352485404, - "enthalpy_of_reaction_abs_error": 0.13186609046533704 - }, - "005432": { - "activation_energy_pred": 52.33663435550989, - "activation_energy_ref": 52.88650350339594, - "activation_energy_abs_error": 0.5498691478860565, - "enthalpy_of_reaction_pred": 16.957610012759687, - "enthalpy_of_reaction_ref": 17.581881901307497, - "enthalpy_of_reaction_abs_error": 0.6242718885478098 - }, - "007365": { - "activation_energy_pred": 83.72960694227368, - "activation_energy_ref": 84.91205714951502, - "activation_energy_abs_error": 1.1824502072413452, - "enthalpy_of_reaction_pred": 68.6636825086025, - "enthalpy_of_reaction_ref": 65.99780062050559, - "enthalpy_of_reaction_abs_error": 2.6658818880969193 - }, - "011200": { - "activation_energy_pred": 133.74667445672094, - "activation_energy_ref": 139.67056460594176, - "activation_energy_abs_error": 5.923890149220824, - "enthalpy_of_reaction_pred": 54.948962060007034, - "enthalpy_of_reaction_ref": 58.65400254452834, - "enthalpy_of_reaction_abs_error": 3.705040484521305 - }, - "002617": { - "activation_energy_pred": 69.45188483322272, - "activation_energy_ref": 70.71954047767213, - "activation_energy_abs_error": 1.2676556444494054, - "enthalpy_of_reaction_pred": 60.98433986003511, - "enthalpy_of_reaction_ref": 62.7411831956706, - "enthalpy_of_reaction_abs_error": 1.7568433356354944 - }, - "007157": { - "activation_energy_pred": 64.33982975632534, - "activation_energy_ref": 64.10931720252847, - "activation_energy_abs_error": 0.23051255379687063, - "enthalpy_of_reaction_pred": -8.399984773917822, - "enthalpy_of_reaction_ref": -6.505041960743256, - "enthalpy_of_reaction_abs_error": 1.8949428131745663 - }, - "008923": { - "activation_energy_pred": 96.430924402026, - "activation_energy_ref": 96.33590987935895, - "activation_energy_abs_error": 0.09501452266704291, - "enthalpy_of_reaction_pred": 27.001559635216836, - "enthalpy_of_reaction_ref": 27.362304384208983, - "enthalpy_of_reaction_abs_error": 0.3607447489921469 - }, - "011032": { - "activation_energy_pred": 108.0963188065798, - "activation_energy_ref": 111.96054167268449, - "activation_energy_abs_error": 3.864222866104683, - "enthalpy_of_reaction_pred": 25.290034587465925, - "enthalpy_of_reaction_ref": 27.237811905681156, - "enthalpy_of_reaction_abs_error": 1.9477773182152305 - }, - "006085": { - "activation_energy_pred": 69.22668416905799, - "activation_energy_ref": 70.7892768579477, - "activation_energy_abs_error": 1.5625926888897084, - "enthalpy_of_reaction_pred": -6.0015977004077286, - "enthalpy_of_reaction_ref": -5.269414606620558, - "enthalpy_of_reaction_abs_error": 0.732183093787171 - }, - "002425": { - "activation_energy_pred": 72.69477439744514, - "activation_energy_ref": 73.87793196554412, - "activation_energy_abs_error": 1.1831575680989772, - "enthalpy_of_reaction_pred": 39.39885619835695, - "enthalpy_of_reaction_ref": 38.67653560542385, - "enthalpy_of_reaction_abs_error": 0.7223205929331016 - }, - "000372": { - "activation_energy_pred": 59.85833653915324, - "activation_energy_ref": 61.299375877017155, - "activation_energy_abs_error": 1.4410393378639128, - "enthalpy_of_reaction_pred": 7.375321751926094, - "enthalpy_of_reaction_ref": 7.909570323477965, - "enthalpy_of_reaction_abs_error": 0.5342485715518706 - }, - "005600": { - "activation_energy_pred": 56.81812757271109, - "activation_energy_ref": 58.55014508680324, - "activation_energy_abs_error": 1.7320175140921492, - "enthalpy_of_reaction_pred": 25.33507472029305, - "enthalpy_of_reaction_ref": 23.784036219643895, - "enthalpy_of_reaction_abs_error": 1.551038500649156 - }, - "011456": { - "activation_energy_pred": 82.58108355492004, - "activation_energy_ref": 85.39738532103365, - "activation_energy_abs_error": 2.816301766113611, - "enthalpy_of_reaction_pred": 74.94678103920887, - "enthalpy_of_reaction_ref": 74.05026570189511, - "enthalpy_of_reaction_abs_error": 0.8965153373137582 - }, - "007533": { - "activation_energy_pred": 64.09210902571795, - "activation_energy_ref": 65.24796573203639, - "activation_energy_abs_error": 1.1558567063184455, - "enthalpy_of_reaction_pred": 13.376919452304719, - "enthalpy_of_reaction_ref": 14.056158428895287, - "enthalpy_of_reaction_abs_error": 0.6792389765905682 - }, - "010584": { - "activation_energy_pred": 77.35642814595485, - "activation_energy_ref": 77.17755411908729, - "activation_energy_abs_error": 0.17887402686756104, - "enthalpy_of_reaction_pred": 48.54200316409697, - "enthalpy_of_reaction_ref": 46.981613087729784, - "enthalpy_of_reaction_abs_error": 1.5603900763671845 - }, - "002041": { - "activation_energy_pred": 96.07060333935078, - "activation_energy_ref": 97.44019134773407, - "activation_energy_abs_error": 1.369588008383289, - "enthalpy_of_reaction_pred": 94.5842789557646, - "enthalpy_of_reaction_ref": 93.39261193948914, - "enthalpy_of_reaction_abs_error": 1.19166701627546 - }, - "003193": { - "activation_energy_pred": 88.94300231803209, - "activation_energy_ref": 90.3805908588547, - "activation_energy_abs_error": 1.4375885408226168, - "enthalpy_of_reaction_pred": 22.722747015795903, - "enthalpy_of_reaction_ref": 22.79846134161926, - "enthalpy_of_reaction_abs_error": 0.07571432582335547 - }, - "000716": { - "activation_energy_pred": 82.01808189449366, - "activation_energy_ref": 84.52531228170847, - "activation_energy_abs_error": 2.507230387214804, - "enthalpy_of_reaction_pred": 16.991390112409135, - "enthalpy_of_reaction_ref": 18.07813953034929, - "enthalpy_of_reaction_abs_error": 1.0867494179401547 - }, - "005264": { - "activation_energy_pred": 88.3237004915427, - "activation_energy_ref": 90.1252624715562, - "activation_energy_abs_error": 1.8015619800135028, - "enthalpy_of_reaction_pred": 73.31407622393453, - "enthalpy_of_reaction_ref": 73.80592964860261, - "enthalpy_of_reaction_abs_error": 0.49185342466807924 - }, - "000524": { - "activation_energy_pred": 73.17895582539495, - "activation_energy_ref": 80.77000261662761, - "activation_energy_abs_error": 7.591046791232657, - "enthalpy_of_reaction_pred": 17.937232901953394, - "enthalpy_of_reaction_ref": 15.684429302462377, - "enthalpy_of_reaction_abs_error": 2.252803599491017 - }, - "004184": { - "activation_energy_pred": 76.0953044265625, - "activation_energy_ref": 77.73681150068296, - "activation_energy_abs_error": 1.6415070741204545, - "enthalpy_of_reaction_pred": 20.628380838927114, - "enthalpy_of_reaction_ref": 20.13457622937858, - "enthalpy_of_reaction_abs_error": 0.49380460954853334 - }, - "005056": { - "activation_energy_pred": 72.7848546630994, - "activation_energy_ref": 75.89743421133608, - "activation_energy_abs_error": 3.112579548236681, - "enthalpy_of_reaction_pred": 64.51999028766295, - "enthalpy_of_reaction_ref": 69.27984541852493, - "enthalpy_of_reaction_abs_error": 4.759855130861979 - }, - "011664": { - "activation_energy_pred": 78.03203013847815, - "activation_energy_ref": 80.97562999642105, - "activation_energy_abs_error": 2.9435998579428997, - "enthalpy_of_reaction_pred": 16.23696788738016, - "enthalpy_of_reaction_ref": 15.997464713960653, - "enthalpy_of_reaction_abs_error": 0.23950317341950722 - }, - "007701": { - "activation_energy_pred": 65.75859394067083, - "activation_energy_ref": 69.48236926202662, - "activation_energy_abs_error": 3.723775321355788, - "enthalpy_of_reaction_pred": -4.931894545559771, - "enthalpy_of_reaction_ref": -2.772368381381966, - "enthalpy_of_reaction_abs_error": 2.159526164177805 - }, - "002273": { - "activation_energy_pred": 85.84649318552692, - "activation_energy_ref": 86.00012013415108, - "activation_energy_abs_error": 0.15362694862415083, - "enthalpy_of_reaction_pred": 43.10340712411562, - "enthalpy_of_reaction_ref": 41.12244200662826, - "enthalpy_of_reaction_abs_error": 1.980965117487358 - }, - "008749": { - "activation_energy_pred": 50.37738857715158, - "activation_energy_ref": 52.54681211794377, - "activation_energy_abs_error": 2.169423540792195, - "enthalpy_of_reaction_pred": 21.056262100872118, - "enthalpy_of_reaction_ref": 17.79962190776132, - "enthalpy_of_reaction_abs_error": 3.2566401931107976 - }, - "002889": { - "activation_energy_pred": 67.66153955299524, - "activation_energy_ref": 69.1113687317993, - "activation_energy_abs_error": 1.449829178804066, - "enthalpy_of_reaction_pred": 66.73821682986454, - "enthalpy_of_reaction_ref": 66.58221705228789, - "enthalpy_of_reaction_abs_error": 0.1559997775766533 - }, - "006415": { - "activation_energy_pred": 81.995561828051, - "activation_energy_ref": 81.3582804906473, - "activation_energy_abs_error": 0.6372813374036923, - "enthalpy_of_reaction_pred": 53.687838340585586, - "enthalpy_of_reaction_ref": 48.2412273043592, - "enthalpy_of_reaction_abs_error": 5.446611036226386 - }, - "010570": { - "activation_energy_pred": 90.73334759825957, - "activation_energy_ref": 91.64508327122894, - "activation_energy_abs_error": 0.9117356729693711, - "enthalpy_of_reaction_pred": 20.853581503091846, - "enthalpy_of_reaction_ref": 18.92784901126288, - "enthalpy_of_reaction_abs_error": 1.9257324918289669 - }, - "003167": { - "activation_energy_pred": 48.17042206818587, - "activation_energy_ref": 51.13279022750794, - "activation_energy_abs_error": 2.962368159322068, - "enthalpy_of_reaction_pred": 17.869672702712705, - "enthalpy_of_reaction_ref": 19.101294380583568, - "enthalpy_of_reaction_abs_error": 1.2316216778708622 - }, - "001630": { - "activation_energy_pred": 77.91942980641034, - "activation_energy_ref": 82.04863959405338, - "activation_energy_abs_error": 4.129209787643049, - "enthalpy_of_reaction_pred": 45.355413765937556, - "enthalpy_of_reaction_ref": 48.163866370450705, - "enthalpy_of_reaction_abs_error": 2.8084526045131497 - }, - "004342": { - "activation_energy_pred": 116.56386377976742, - "activation_energy_ref": 116.75820866745198, - "activation_energy_abs_error": 0.19434488768456504, - "enthalpy_of_reaction_pred": 81.4438202008314, - "enthalpy_of_reaction_ref": 70.68851609664853, - "enthalpy_of_reaction_abs_error": 10.75530410418287 - }, - "005290": { - "activation_energy_pred": 39.38759616515017, - "activation_energy_ref": 47.33324629170238, - "activation_energy_abs_error": 7.945650126552209, - "enthalpy_of_reaction_pred": -37.33827012110851, - "enthalpy_of_reaction_ref": -36.87651577158249, - "enthalpy_of_reaction_abs_error": 0.4617543495260179 - }, - "001402": { - "activation_energy_pred": 59.29533487869776, - "activation_energy_ref": 61.44509844345157, - "activation_energy_abs_error": 2.149763564753812, - "enthalpy_of_reaction_pred": 2.657367837324273, - "enthalpy_of_reaction_ref": 3.9448377877415624, - "enthalpy_of_reaction_abs_error": 1.2874699504172895 - }, - "004170": { - "activation_energy_pred": 92.5574729781365, - "activation_energy_ref": 92.58475871940027, - "activation_energy_abs_error": 0.027285741263767704, - "enthalpy_of_reaction_pred": 88.2561402922729, - "enthalpy_of_reaction_ref": 90.18744897190481, - "enthalpy_of_reaction_abs_error": 1.9313086796319112 - }, - "006627": { - "activation_energy_pred": 36.93290892557707, - "activation_energy_ref": 38.02466146834195, - "activation_energy_abs_error": 1.0917525427648798, - "enthalpy_of_reaction_pred": 3.5581704940414056, - "enthalpy_of_reaction_ref": -2.511569554975722, - "enthalpy_of_reaction_abs_error": 6.069740049017128 - }, - "011690": { - "activation_energy_pred": 136.94452388808713, - "activation_energy_ref": 141.23283190192888, - "activation_energy_abs_error": 4.288308013841743, - "enthalpy_of_reaction_pred": 69.90228616161039, - "enthalpy_of_reaction_ref": 68.53624282844248, - "enthalpy_of_reaction_abs_error": 1.3660433331679087 - }, - "010742": { - "activation_energy_pred": 42.27016466666828, - "activation_energy_ref": 42.94602268683957, - "activation_energy_abs_error": 0.6758580201712903, - "enthalpy_of_reaction_pred": 17.745812337409006, - "enthalpy_of_reaction_ref": 11.781480908102822, - "enthalpy_of_reaction_abs_error": 5.964331429306185 - }, - "002287": { - "activation_energy_pred": 95.28240101473057, - "activation_energy_ref": 95.34092819539364, - "activation_energy_abs_error": 0.05852718066307716, - "enthalpy_of_reaction_pred": 79.540874588507, - "enthalpy_of_reaction_ref": 78.27573236779426, - "enthalpy_of_reaction_abs_error": 1.2651422207127325 - }, - "003355": { - "activation_energy_pred": 79.27063379148603, - "activation_energy_ref": 80.75773436759482, - "activation_energy_abs_error": 1.4871005761087872, - "enthalpy_of_reaction_pred": 24.36671186433523, - "enthalpy_of_reaction_ref": 24.276212966418825, - "enthalpy_of_reaction_abs_error": 0.09049889791640453 - }, - "001066": { - "activation_energy_pred": 96.74620533187408, - "activation_energy_ref": 98.89664185044239, - "activation_energy_abs_error": 2.1504365185683127, - "enthalpy_of_reaction_pred": 7.949583445559256, - "enthalpy_of_reaction_ref": 7.8743625251809135, - "enthalpy_of_reaction_abs_error": 0.07522092037834227 - }, - "004514": { - "activation_energy_pred": 33.532378896459704, - "activation_energy_ref": 33.855557262082584, - "activation_energy_abs_error": 0.32317836562287994, - "enthalpy_of_reaction_pred": -29.681447538983775, - "enthalpy_of_reaction_ref": -30.221696905762656, - "enthalpy_of_reaction_abs_error": 0.5402493667788804 - }, - "000988": { - "activation_energy_pred": 62.42562411079416, - "activation_energy_ref": 71.54929559733137, - "activation_energy_abs_error": 9.123671486537205, - "enthalpy_of_reaction_pred": 56.9982881040487, - "enthalpy_of_reaction_ref": 57.04556385613978, - "enthalpy_of_reaction_abs_error": 0.04727575209108181 - }, - "010326": { - "activation_energy_pred": 104.24538744910387, - "activation_energy_ref": 106.85350994579494, - "activation_energy_abs_error": 2.6081224966910668, - "enthalpy_of_reaction_pred": 16.07932742248522, - "enthalpy_of_reaction_ref": 16.07241224651807, - "enthalpy_of_reaction_abs_error": 0.006915175967151299 - }, - "007391": { - "activation_energy_pred": 115.25769992748974, - "activation_energy_ref": 117.9955041926878, - "activation_energy_abs_error": 2.737804265198065, - "enthalpy_of_reaction_pred": 37.8337115822942, - "enthalpy_of_reaction_ref": 39.9453063144756, - "enthalpy_of_reaction_abs_error": 2.111594732181402 - }, - "006243": { - "activation_energy_pred": 67.51515912127797, - "activation_energy_ref": 61.88267967174761, - "activation_energy_abs_error": 5.632479449530365, - "enthalpy_of_reaction_pred": 61.80632228430477, - "enthalpy_of_reaction_ref": 60.23053112233174, - "enthalpy_of_reaction_abs_error": 1.5757911619730294 - }, - "003731": { - "activation_energy_pred": 70.56662812092691, - "activation_energy_ref": 73.9607119455759, - "activation_energy_abs_error": 3.3940838246489875, - "enthalpy_of_reaction_pred": 13.29809921985725, - "enthalpy_of_reaction_ref": 12.95244862162508, - "enthalpy_of_reaction_abs_error": 0.3456505982321687 - }, - "010114": { - "activation_energy_pred": 82.06312202732079, - "activation_energy_ref": 84.05717466890928, - "activation_energy_abs_error": 1.994052641588496, - "enthalpy_of_reaction_pred": 12.43107666276046, - "enthalpy_of_reaction_ref": 14.731075905263424, - "enthalpy_of_reaction_abs_error": 2.299999242502963 - }, - "009805": { - "activation_energy_pred": 118.45554935885593, - "activation_energy_ref": 124.71000504307449, - "activation_energy_abs_error": 6.254455684218556, - "enthalpy_of_reaction_pred": 84.0223678056791, - "enthalpy_of_reaction_ref": 88.02523068286246, - "enthalpy_of_reaction_abs_error": 4.002862877183361 - }, - "006071": { - "activation_energy_pred": 82.68242385381018, - "activation_energy_ref": 86.51531574741239, - "activation_energy_abs_error": 3.832891893602209, - "enthalpy_of_reaction_pred": 35.17634374496993, - "enthalpy_of_reaction_ref": 35.79960733218468, - "enthalpy_of_reaction_abs_error": 0.6232635872147512 - }, - "010928": { - "activation_energy_pred": 91.56659005573601, - "activation_energy_ref": 92.70709802480997, - "activation_energy_abs_error": 1.1405079690739512, - "enthalpy_of_reaction_pred": 25.74043591582449, - "enthalpy_of_reaction_ref": 25.176158281305106, - "enthalpy_of_reaction_abs_error": 0.5642776345193852 - }, - "003503": { - "activation_energy_pred": 57.369869199959794, - "activation_energy_ref": 59.584258762100944, - "activation_energy_abs_error": 2.2143895621411502, - "enthalpy_of_reaction_pred": 20.68468100496102, - "enthalpy_of_reaction_ref": 17.028195360326208, - "enthalpy_of_reaction_abs_error": 3.656485644634813 - }, - "009039": { - "activation_energy_pred": 124.1306060962088, - "activation_energy_ref": 124.83683919865871, - "activation_energy_abs_error": 0.7062331024499144, - "enthalpy_of_reaction_pred": 99.15585243862006, - "enthalpy_of_reaction_ref": 99.0533405613096, - "enthalpy_of_reaction_abs_error": 0.1025118773104623 - }, - "001254": { - "activation_energy_pred": 98.34513004755718, - "activation_energy_ref": 102.50055569875985, - "activation_energy_abs_error": 4.155425651202677, - "enthalpy_of_reaction_pred": 80.71191804224509, - "enthalpy_of_reaction_ref": 71.84510160732316, - "enthalpy_of_reaction_abs_error": 8.86681643492193 - }, - "000386": { - "activation_energy_pred": 80.396637112397, - "activation_energy_ref": 83.56905269992421, - "activation_energy_abs_error": 3.1724155875272118, - "enthalpy_of_reaction_pred": 35.829425671108766, - "enthalpy_of_reaction_ref": 39.71861049317522, - "enthalpy_of_reaction_abs_error": 3.889184822066454 - }, - "004726": { - "activation_energy_pred": 67.07601782609709, - "activation_energy_ref": 71.90991787423263, - "activation_energy_abs_error": 4.833900048135547, - "enthalpy_of_reaction_pred": -18.106133400113322, - "enthalpy_of_reaction_ref": -17.946887771016918, - "enthalpy_of_reaction_abs_error": 0.15924562909640372 - }, - "001608": { - "activation_energy_pred": 79.51835452209343, - "activation_energy_ref": 85.17898868859629, - "activation_energy_abs_error": 5.660634166502859, - "enthalpy_of_reaction_pred": 59.610615808545845, - "enthalpy_of_reaction_ref": 56.94696800239035, - "enthalpy_of_reaction_abs_error": 2.6636478061554953 - }, - "010548": { - "activation_energy_pred": 85.75641291990178, - "activation_energy_ref": 85.42193443197175, - "activation_energy_abs_error": 0.33447848793002777, - "enthalpy_of_reaction_pred": 74.94678103923798, - "enthalpy_of_reaction_ref": 78.2077107198129, - "enthalpy_of_reaction_abs_error": 3.260929680574918 - }, - "003963": { - "activation_energy_pred": 84.64166963219759, - "activation_energy_ref": 85.67778773096506, - "activation_energy_abs_error": 1.0361180987674743, - "enthalpy_of_reaction_pred": 25.909336413955316, - "enthalpy_of_reaction_ref": 25.785951195313828, - "enthalpy_of_reaction_abs_error": 0.12338521864148788 - }, - "009465": { - "activation_energy_pred": 59.137694413773715, - "activation_energy_ref": 62.38966664564214, - "activation_energy_abs_error": 3.2519722318684217, - "enthalpy_of_reaction_pred": 29.658927472570213, - "enthalpy_of_reaction_ref": 30.494673306151526, - "enthalpy_of_reaction_abs_error": 0.8357458335813135 - }, - "009657": { - "activation_energy_pred": 134.8726777776319, - "activation_energy_ref": 142.4508610672492, - "activation_energy_abs_error": 7.5781832896173, - "enthalpy_of_reaction_pred": 97.69204812144744, - "enthalpy_of_reaction_ref": 100.78204783657566, - "enthalpy_of_reaction_abs_error": 3.089999715128215 - }, - "008785": { - "activation_energy_pred": 89.11190281616291, - "activation_energy_ref": 92.89884476998122, - "activation_energy_abs_error": 3.7869419538183138, - "enthalpy_of_reaction_pred": 11.034832544828532, - "enthalpy_of_reaction_ref": 12.63671993961907, - "enthalpy_of_reaction_abs_error": 1.6018873947905377 - }, - "004974": { - "activation_energy_pred": 60.87173952796729, - "activation_energy_ref": 63.52411412488436, - "activation_energy_abs_error": 2.6523745969170704, - "enthalpy_of_reaction_pred": 12.138315799325937, - "enthalpy_of_reaction_ref": 12.063851689716103, - "enthalpy_of_reaction_abs_error": 0.07446410960983485 - }, - "004148": { - "activation_energy_pred": 50.219748112227535, - "activation_energy_ref": 50.95534423441859, - "activation_energy_abs_error": 0.7355961221910547, - "enthalpy_of_reaction_pred": 18.522754628851544, - "enthalpy_of_reaction_ref": 18.458118403039407, - "enthalpy_of_reaction_abs_error": 0.06463622581213713 - }, - "003709": { - "activation_energy_pred": 77.17626761461725, - "activation_energy_ref": 80.25514303473756, - "activation_energy_abs_error": 3.078875420120312, - "enthalpy_of_reaction_pred": 10.764591747836675, - "enthalpy_of_reaction_ref": 10.766008781560231, - "enthalpy_of_reaction_abs_error": 0.0014170337235555053 - }, - "009233": { - "activation_energy_pred": 81.36499996835482, - "activation_energy_ref": 83.19843463669531, - "activation_energy_abs_error": 1.8334346683404874, - "enthalpy_of_reaction_pred": 69.11408383693197, - "enthalpy_of_reaction_ref": 60.09690737724304, - "enthalpy_of_reaction_abs_error": 9.017176459688926 - }, - "001862": { - "activation_energy_pred": 97.286686925916, - "activation_energy_ref": 99.13108120116522, - "activation_energy_abs_error": 1.8443942752492148, - "enthalpy_of_reaction_pred": 1.8466454462904949, - "enthalpy_of_reaction_ref": 0.17501157015794888, - "enthalpy_of_reaction_abs_error": 1.671633876132546 - }, - "006049": { - "activation_energy_pred": 73.06635549332714, - "activation_energy_ref": 72.29597442699014, - "activation_energy_abs_error": 0.770381066336995, - "enthalpy_of_reaction_pred": 44.84871227151598, - "enthalpy_of_reaction_ref": 40.57228413957637, - "enthalpy_of_reaction_abs_error": 4.2764281319396105 - }, - "010910": { - "activation_energy_pred": 81.83792136312695, - "activation_energy_ref": 84.74752636777703, - "activation_energy_abs_error": 2.909605004650075, - "enthalpy_of_reaction_pred": 12.5887171276554, - "enthalpy_of_reaction_ref": 13.626727481634589, - "enthalpy_of_reaction_abs_error": 1.038010353979189 - }, - "006875": { - "activation_energy_pred": 101.90330054162769, - "activation_energy_ref": 103.50177972123493, - "activation_energy_abs_error": 1.5984791796072386, - "enthalpy_of_reaction_pred": 76.79342648549937, - "enthalpy_of_reaction_ref": 75.56429527964792, - "enthalpy_of_reaction_abs_error": 1.229131205851445 - }, - "009001": { - "activation_energy_pred": 52.04387349207536, - "activation_energy_ref": 51.710319805832114, - "activation_energy_abs_error": 0.3335536862432491, - "enthalpy_of_reaction_pred": 71.29853027948411, - "enthalpy_of_reaction_ref": 35.37232027098071, - "enthalpy_of_reaction_abs_error": 35.9262100085034 - }, - "011238": { - "activation_energy_pred": 111.65448930062121, - "activation_energy_ref": 109.45658776070923, - "activation_energy_abs_error": 2.1979015399119817, - "enthalpy_of_reaction_pred": 27.56456129567232, - "enthalpy_of_reaction_ref": 28.459485457628034, - "enthalpy_of_reaction_abs_error": 0.8949241619557142 - }, - "008315": { - "activation_energy_pred": 73.25777605787152, - "activation_energy_ref": 73.30588594131405, - "activation_energy_abs_error": 0.048109883442521095, - "enthalpy_of_reaction_pred": 73.25777605787152, - "enthalpy_of_reaction_ref": 70.98758948556497, - "enthalpy_of_reaction_abs_error": 2.2701865723065566 - }, - "000178": { - "activation_energy_pred": 70.84812895115465, - "activation_energy_ref": 71.79626637458568, - "activation_energy_abs_error": 0.9481374234310351, - "enthalpy_of_reaction_pred": 16.59728895011358, - "enthalpy_of_reaction_ref": 17.556401754554827, - "enthalpy_of_reaction_abs_error": 0.9591128044412471 - }, - "001896": { - "activation_energy_pred": 101.36281894758577, - "activation_energy_ref": 103.96914053999353, - "activation_energy_abs_error": 2.6063215924077667, - "enthalpy_of_reaction_pred": 95.98052307366743, - "enthalpy_of_reaction_ref": 95.80410528316861, - "enthalpy_of_reaction_abs_error": 0.17641779049881734 - }, - "000944": { - "activation_energy_pred": 135.43567943807284, - "activation_energy_ref": 138.43230095910258, - "activation_energy_abs_error": 2.996621521029738, - "enthalpy_of_reaction_pred": 24.299151665050886, - "enthalpy_of_reaction_ref": 23.485437290612026, - "enthalpy_of_reaction_abs_error": 0.8137143744388595 - }, - "001298": { - "activation_energy_pred": 85.86901325196959, - "activation_energy_ref": 88.39916852212627, - "activation_energy_abs_error": 2.5301552701566834, - "enthalpy_of_reaction_pred": 30.28948933223728, - "enthalpy_of_reaction_ref": 31.811338674015133, - "enthalpy_of_reaction_abs_error": 1.5218493417778518 - }, - "005638": { - "activation_energy_pred": 106.82393505398068, - "activation_energy_ref": 112.86772650128114, - "activation_energy_abs_error": 6.043791447300464, - "enthalpy_of_reaction_pred": 65.36449277837528, - "enthalpy_of_reaction_ref": 64.45277697042911, - "enthalpy_of_reaction_abs_error": 0.911715807946166 - }, - "008127": { - "activation_energy_pred": 111.51936890211073, - "activation_energy_ref": 112.06725881647435, - "activation_energy_abs_error": 0.5478899143636227, - "enthalpy_of_reaction_pred": 65.533393276477, - "enthalpy_of_reaction_ref": 63.105170366499806, - "enthalpy_of_reaction_abs_error": 2.428222909977194 - }, - "007953": { - "activation_energy_pred": 96.79124546473031, - "activation_energy_ref": 99.35208055441035, - "activation_energy_abs_error": 2.5608350896800403, - "enthalpy_of_reaction_pred": 81.47760030045174, - "enthalpy_of_reaction_ref": 82.28083628872992, - "enthalpy_of_reaction_abs_error": 0.8032359882781748 - }, - "006881": { - "activation_energy_pred": 61.99774284884916, - "activation_energy_ref": 61.52765220636502, - "activation_energy_abs_error": 0.4700906424841378, - "enthalpy_of_reaction_pred": 38.59939384050085, - "enthalpy_of_reaction_ref": 34.8503317424329, - "enthalpy_of_reaction_abs_error": 3.7490620980679523 - }, - "011836": { - "activation_energy_pred": 51.25567116745515, - "activation_energy_ref": 49.049038669531, - "activation_energy_abs_error": 2.206632497924147, - "enthalpy_of_reaction_pred": 32.20369497779757, - "enthalpy_of_reaction_ref": 30.335666866536485, - "enthalpy_of_reaction_abs_error": 1.8680281112610828 - }, - "002845": { - "activation_energy_pred": 52.91089604917215, - "activation_energy_ref": 55.83715478720842, - "activation_energy_abs_error": 2.9262587380362675, - "enthalpy_of_reaction_pred": 34.365621353907045, - "enthalpy_of_reaction_ref": 29.091141804907238, - "enthalpy_of_reaction_abs_error": 5.274479548999807 - }, - "003997": { - "activation_energy_pred": 80.59931771017727, - "activation_energy_ref": 80.80645470344462, - "activation_energy_abs_error": 0.20713699326734059, - "enthalpy_of_reaction_pred": 45.27659353346098, - "enthalpy_of_reaction_ref": 51.94852804104448, - "enthalpy_of_reaction_abs_error": 6.671934507583501 - }, - "009491": { - "activation_energy_pred": 116.36118318198714, - "activation_energy_ref": 118.31727171188686, - "activation_energy_abs_error": 1.9560885298997164, - "enthalpy_of_reaction_pred": 116.74402431110502, - "enthalpy_of_reaction_ref": 108.63029329292476, - "enthalpy_of_reaction_abs_error": 8.11373101818026 - }, - "002079": { - "activation_energy_pred": 96.07060333935078, - "activation_energy_ref": 95.5981736240501, - "activation_energy_abs_error": 0.47242971530067734, - "enthalpy_of_reaction_pred": 17.982273034809623, - "enthalpy_of_reaction_ref": 18.25908991266624, - "enthalpy_of_reaction_abs_error": 0.2768168778566178 - }, - "008543": { - "activation_energy_pred": 78.82023246312747, - "activation_energy_ref": 81.79694373346865, - "activation_energy_abs_error": 2.976711270341184, - "enthalpy_of_reaction_pred": 71.79397174069891, - "enthalpy_of_reaction_ref": 73.98196437291335, - "enthalpy_of_reaction_abs_error": 2.1879926322144456 - }, - "007739": { - "activation_energy_pred": 89.44970381245366, - "activation_energy_ref": 90.77848920525867, - "activation_energy_abs_error": 1.3287853928050026, - "enthalpy_of_reaction_pred": 3.197849431366194, - "enthalpy_of_reaction_ref": 3.479521959554404, - "enthalpy_of_reaction_abs_error": 0.28167252818821 - }, - "008771": { - "activation_energy_pred": 50.28730831146822, - "activation_energy_ref": 49.85375013796147, - "activation_energy_abs_error": 0.4335581735067535, - "enthalpy_of_reaction_pred": 28.848205081478227, - "enthalpy_of_reaction_ref": 24.340489010501187, - "enthalpy_of_reaction_abs_error": 4.50771607097704 - }, - "003399": { - "activation_energy_pred": 57.62884996377397, - "activation_energy_ref": 59.85939517553197, - "activation_energy_abs_error": 2.230545211757999, - "enthalpy_of_reaction_pred": 33.926480058784364, - "enthalpy_of_reaction_ref": 36.55164132753271, - "enthalpy_of_reaction_abs_error": 2.625161268748343 - }, - "004980": { - "activation_energy_pred": 58.93501381602255, - "activation_energy_ref": 60.74098452110775, - "activation_energy_abs_error": 1.8059707050852012, - "enthalpy_of_reaction_pred": -16.394608352333307, - "enthalpy_of_reaction_ref": -17.949915253120707, - "enthalpy_of_reaction_abs_error": 1.5553069007874 - }, - "005852": { - "activation_energy_pred": 72.45831370004453, - "activation_energy_ref": 76.91728240056545, - "activation_energy_abs_error": 4.458968700520927, - "enthalpy_of_reaction_pred": 35.288944077066844, - "enthalpy_of_reaction_ref": 33.0540943472879, - "enthalpy_of_reaction_abs_error": 2.2348497297789436 - }, - "010113": { - "activation_energy_pred": 78.75267226388678, - "activation_energy_ref": 81.29116151496419, - "activation_energy_abs_error": 2.538489251077408, - "enthalpy_of_reaction_pred": 56.14252558015869, - "enthalpy_of_reaction_ref": 57.155657314520795, - "enthalpy_of_reaction_abs_error": 1.013131734362105 - }, - "006076": { - "activation_energy_pred": 75.04812133809901, - "activation_energy_ref": 73.57101521050208, - "activation_energy_abs_error": 1.477106127596926, - "enthalpy_of_reaction_pred": -41.38062204315793, - "enthalpy_of_reaction_ref": -42.02763198269531, - "enthalpy_of_reaction_abs_error": 0.6470099395373836 - }, - "009802": { - "activation_energy_pred": 105.11241000620066, - "activation_energy_ref": 106.0293416682689, - "activation_energy_abs_error": 0.9169316620682366, - "enthalpy_of_reaction_pred": 100.3606759919785, - "enthalpy_of_reaction_ref": 85.54260042056558, - "enthalpy_of_reaction_abs_error": 14.818075571412919 - }, - "003504": { - "activation_energy_pred": 27.857322159106843, - "activation_energy_ref": 26.873414908361156, - "activation_energy_abs_error": 0.9839072507456876, - "enthalpy_of_reaction_pred": 26.303437576279975, - "enthalpy_of_reaction_ref": 9.71954961080337, - "enthalpy_of_reaction_abs_error": 16.583887965476606 - }, - "007998": { - "activation_energy_pred": 109.06468166256673, - "activation_energy_ref": 112.21784131822642, - "activation_energy_abs_error": 3.1531596556596924, - "enthalpy_of_reaction_pred": 46.48141708684852, - "enthalpy_of_reaction_ref": 35.77612285380019, - "enthalpy_of_reaction_abs_error": 10.705294233048335 - }, - "001253": { - "activation_energy_pred": 46.053535824874416, - "activation_energy_ref": 44.90263731594314, - "activation_energy_abs_error": 1.1508985089312773, - "enthalpy_of_reaction_pred": 43.19348738976987, - "enthalpy_of_reaction_ref": 42.71828394479235, - "enthalpy_of_reaction_abs_error": 0.47520344497752376 - }, - "000381": { - "activation_energy_pred": 99.29097283713054, - "activation_energy_ref": 99.03971425630152, - "activation_energy_abs_error": 0.25125858082901686, - "enthalpy_of_reaction_pred": 27.49700109643163, - "enthalpy_of_reaction_ref": 27.394230056990637, - "enthalpy_of_reaction_abs_error": 0.10277103944099508 - }, - "004721": { - "activation_energy_pred": 80.75695817507221, - "activation_energy_ref": 85.20659207637073, - "activation_energy_abs_error": 4.449633901298512, - "enthalpy_of_reaction_pred": 39.556496663280996, - "enthalpy_of_reaction_ref": 39.09195853371057, - "enthalpy_of_reaction_abs_error": 0.4645381295704283 - }, - "001061": { - "activation_energy_pred": 81.5001203668653, - "activation_energy_ref": 82.93321350013139, - "activation_energy_abs_error": 1.433093133266084, - "enthalpy_of_reaction_pred": 72.49209379963577, - "enthalpy_of_reaction_ref": 67.18239601951791, - "enthalpy_of_reaction_abs_error": 5.309697780117858 - }, - "004513": { - "activation_energy_pred": 55.53448378687608, - "activation_energy_ref": 56.76753154935432, - "activation_energy_abs_error": 1.233047762478236, - "enthalpy_of_reaction_pred": -28.555444218072807, - "enthalpy_of_reaction_ref": -30.19814785660128, - "enthalpy_of_reaction_abs_error": 1.6427036385284737 - }, - "007396": { - "activation_energy_pred": 81.90548156239674, - "activation_energy_ref": 86.73658712609904, - "activation_energy_abs_error": 4.831105563702295, - "enthalpy_of_reaction_pred": -3.3780099627038, - "enthalpy_of_reaction_ref": -4.330609388474841, - "enthalpy_of_reaction_abs_error": 0.9525994257710408 - }, - "010321": { - "activation_energy_pred": 113.61373507897952, - "activation_energy_ref": 115.1964565567323, - "activation_energy_abs_error": 1.5827214777527843, - "enthalpy_of_reaction_pred": 29.366166609106585, - "enthalpy_of_reaction_ref": 29.895310666033765, - "enthalpy_of_reaction_abs_error": 0.5291440569271799 - }, - "006244": { - "activation_energy_pred": 71.95161220562295, - "activation_energy_ref": 76.87348682168522, - "activation_energy_abs_error": 4.921874616062269, - "enthalpy_of_reaction_pred": 8.186044142959872, - "enthalpy_of_reaction_ref": 12.169299319182755, - "enthalpy_of_reaction_abs_error": 3.983255176222883 - }, - "003736": { - "activation_energy_pred": 71.1859299474163, - "activation_energy_ref": 74.37834031859529, - "activation_energy_abs_error": 3.192410371178994, - "enthalpy_of_reaction_pred": 26.753838904609438, - "enthalpy_of_reaction_ref": 28.16780268671573, - "enthalpy_of_reaction_abs_error": 1.4139637821062934 - }, - "005899": { - "activation_energy_pred": 76.78216645232169, - "activation_energy_ref": 80.47568926346139, - "activation_energy_abs_error": 3.693522811139701, - "enthalpy_of_reaction_pred": 49.03744462528266, - "enthalpy_of_reaction_ref": 48.97550617076922, - "enthalpy_of_reaction_abs_error": 0.061938454513438046 - }, - "001405": { - "activation_energy_pred": 99.92153469682671, - "activation_energy_ref": 104.33418983331649, - "activation_energy_abs_error": 4.412655136489775, - "enthalpy_of_reaction_pred": 28.03748269044445, - "enthalpy_of_reaction_ref": 27.691218357533216, - "enthalpy_of_reaction_abs_error": 0.3462643329112325 - }, - "004177": { - "activation_energy_pred": 92.85023384154192, - "activation_energy_ref": 93.52677791545284, - "activation_energy_abs_error": 0.6765440739109181, - "enthalpy_of_reaction_pred": 32.54149597405922, - "enthalpy_of_reaction_ref": 31.405615410330938, - "enthalpy_of_reaction_abs_error": 1.1358805637282785 - }, - "011697": { - "activation_energy_pred": 59.002574015263235, - "activation_energy_ref": 61.53236687311437, - "activation_energy_abs_error": 2.5297928578511346, - "enthalpy_of_reaction_pred": 24.940973557997495, - "enthalpy_of_reaction_ref": 21.499192606512224, - "enthalpy_of_reaction_abs_error": 3.4417809514852706 - }, - "006620": { - "activation_energy_pred": 86.9049363071972, - "activation_energy_ref": 88.93773930173484, - "activation_energy_abs_error": 2.032802994537633, - "enthalpy_of_reaction_pred": 15.426245496375486, - "enthalpy_of_reaction_ref": 17.65604900039034, - "enthalpy_of_reaction_abs_error": 2.2298035040148534 - }, - "010745": { - "activation_energy_pred": 80.01379598327912, - "activation_energy_ref": 81.70556957228109, - "activation_energy_abs_error": 1.6917735890019685, - "enthalpy_of_reaction_pred": 75.84758369595511, - "enthalpy_of_reaction_ref": 77.68871861163643, - "enthalpy_of_reaction_abs_error": 1.841134915681323 - }, - "009668": { - "activation_energy_pred": 34.09538055691519, - "activation_energy_ref": 34.254367065936094, - "activation_energy_abs_error": 0.15898650902090594, - "enthalpy_of_reaction_pred": -17.36297120829113, - "enthalpy_of_reaction_ref": -16.73389179626247, - "enthalpy_of_reaction_abs_error": 0.6290794120286591 - }, - "002280": { - "activation_energy_pred": 101.22769854907528, - "activation_energy_ref": 107.11161380741396, - "activation_energy_abs_error": 5.883915258338675, - "enthalpy_of_reaction_pred": 67.58271932054777, - "enthalpy_of_reaction_ref": 66.79463772385498, - "enthalpy_of_reaction_abs_error": 0.7880815966927912 - }, - "003352": { - "activation_energy_pred": 58.05673122571898, - "activation_energy_ref": 59.93454815464793, - "activation_energy_abs_error": 1.8778169289289508, - "enthalpy_of_reaction_pred": 34.09538055691519, - "enthalpy_of_reaction_ref": 35.41815236894763, - "enthalpy_of_reaction_abs_error": 1.3227718120324425 - }, - "006412": { - "activation_energy_pred": 78.82023246312747, - "activation_energy_ref": 80.15894771838794, - "activation_energy_abs_error": 1.3387152552604675, - "enthalpy_of_reaction_pred": 68.34840157872532, - "enthalpy_of_reaction_ref": 70.39109280658886, - "enthalpy_of_reaction_abs_error": 2.0426912278635427 - }, - "010577": { - "activation_energy_pred": 68.41596177799511, - "activation_energy_ref": 86.04144671431277, - "activation_energy_abs_error": 17.625484936317662, - "enthalpy_of_reaction_pred": -3.006428866792703, - "enthalpy_of_reaction_ref": -2.3009583696257323, - "enthalpy_of_reaction_abs_error": 0.7054704971669707 - }, - "008588": { - "activation_energy_pred": 120.29093477193965, - "activation_energy_ref": 122.82224727707217, - "activation_energy_abs_error": 2.5313125051325187, - "enthalpy_of_reaction_pred": 42.90072652636445, - "enthalpy_of_reaction_ref": 42.13060596989817, - "enthalpy_of_reaction_abs_error": 0.7701205564662814 - }, - "003160": { - "activation_energy_pred": 80.47545734487358, - "activation_energy_ref": 87.02289634521003, - "activation_energy_abs_error": 6.547439000336453, - "enthalpy_of_reaction_pred": 49.003664525662316, - "enthalpy_of_reaction_ref": 45.85380779602565, - "enthalpy_of_reaction_abs_error": 3.1498567296366673 - }, - "001637": { - "activation_energy_pred": 66.52427619887749, - "activation_energy_ref": 67.23343851676327, - "activation_energy_abs_error": 0.7091623178857844, - "enthalpy_of_reaction_pred": 18.44393439637497, - "enthalpy_of_reaction_ref": 19.866834073589416, - "enthalpy_of_reaction_abs_error": 1.4228996772144455 - }, - "004345": { - "activation_energy_pred": 82.45722318964545, - "activation_energy_ref": 84.24169143848121, - "activation_energy_abs_error": 1.7844682488357648, - "enthalpy_of_reaction_pred": 48.44066286520683, - "enthalpy_of_reaction_ref": 49.77720446436433, - "enthalpy_of_reaction_abs_error": 1.3365415991574991 - }, - "005297": { - "activation_energy_pred": 48.8910641935654, - "activation_energy_ref": 52.42845216381829, - "activation_energy_abs_error": 3.537387970252894, - "enthalpy_of_reaction_pred": 26.798879037465667, - "enthalpy_of_reaction_ref": 29.31011110235704, - "enthalpy_of_reaction_abs_error": 2.5112320648913737 - }, - "000523": { - "activation_energy_pred": 59.90337667198037, - "activation_energy_ref": 60.87145183086977, - "activation_energy_abs_error": 0.9680751588894054, - "enthalpy_of_reaction_pred": 49.01492455883999, - "enthalpy_of_reaction_ref": 41.93197845801478, - "enthalpy_of_reaction_abs_error": 7.082946100825211 - }, - "004183": { - "activation_energy_pred": 86.27437444750103, - "activation_energy_ref": 86.32838745901245, - "activation_energy_abs_error": 0.05401301151141524, - "enthalpy_of_reaction_pred": 65.21811234665802, - "enthalpy_of_reaction_ref": 58.64441583165899, - "enthalpy_of_reaction_abs_error": 6.573696514999028 - }, - "005051": { - "activation_energy_pred": 69.06904370410484, - "activation_energy_ref": 70.09993337854394, - "activation_energy_abs_error": 1.030889674439095, - "enthalpy_of_reaction_pred": 16.867529747105436, - "enthalpy_of_reaction_ref": 17.3570227373566, - "enthalpy_of_reaction_abs_error": 0.4894929902511649 - }, - "011663": { - "activation_energy_pred": 67.89800025036675, - "activation_energy_ref": 69.1992974896275, - "activation_energy_abs_error": 1.301297239260748, - "enthalpy_of_reaction_pred": 50.039587580860825, - "enthalpy_of_reaction_ref": 55.930427729239454, - "enthalpy_of_reaction_abs_error": 5.890840148378629 - }, - "007706": { - "activation_energy_pred": 88.09849982737796, - "activation_energy_ref": 84.19190998421982, - "activation_energy_abs_error": 3.9065898431581445, - "enthalpy_of_reaction_pred": 32.29377524348092, - "enthalpy_of_reaction_ref": 35.055427119659726, - "enthalpy_of_reaction_abs_error": 2.761651876178803 - }, - "002274": { - "activation_energy_pred": 120.67377590102842, - "activation_energy_ref": 121.25271285689087, - "activation_energy_abs_error": 0.5789369558624458, - "enthalpy_of_reaction_pred": 73.87707788436092, - "enthalpy_of_reaction_ref": 64.25138728751335, - "enthalpy_of_reaction_abs_error": 9.625690596847562 - }, - "011451": { - "activation_energy_pred": 136.17884162988048, - "activation_energy_ref": 141.2004969046975, - "activation_energy_abs_error": 5.021655274817022, - "enthalpy_of_reaction_pred": 122.17136031785049, - "enthalpy_of_reaction_ref": 122.17485293000937, - "enthalpy_of_reaction_abs_error": 0.0034926121588796377 - }, - "010583": { - "activation_energy_pred": 91.40894959081197, - "activation_energy_ref": 95.73310509879957, - "activation_energy_abs_error": 4.324155507987598, - "enthalpy_of_reaction_pred": 56.108745480538346, - "enthalpy_of_reaction_ref": 58.883849530044245, - "enthalpy_of_reaction_abs_error": 2.7751040495058987 - }, - "007534": { - "activation_energy_pred": 81.90548156239674, - "activation_energy_ref": 83.5614405082597, - "activation_energy_abs_error": 1.655958945862949, - "enthalpy_of_reaction_pred": 28.39780375311966, - "enthalpy_of_reaction_ref": 27.116107890877174, - "enthalpy_of_reaction_abs_error": 1.2816958622424863 - }, - "002046": { - "activation_energy_pred": 99.8089343647298, - "activation_energy_ref": 104.49809398423531, - "activation_energy_abs_error": 4.689159619505517, - "enthalpy_of_reaction_pred": 34.09538055691519, - "enthalpy_of_reaction_ref": 31.740372186963214, - "enthalpy_of_reaction_abs_error": 2.3550083699519746 - }, - "003194": { - "activation_energy_pred": 129.83944293319655, - "activation_energy_ref": 133.04707000791677, - "activation_energy_abs_error": 3.2076270747202216, - "enthalpy_of_reaction_pred": 94.82073965315067, - "enthalpy_of_reaction_ref": 98.07905125249818, - "enthalpy_of_reaction_abs_error": 3.2583115993475076 - }, - "000711": { - "activation_energy_pred": 107.47701698009041, - "activation_energy_ref": 113.91958068453823, - "activation_energy_abs_error": 6.442563704447821, - "enthalpy_of_reaction_pred": 35.67178520618472, - "enthalpy_of_reaction_ref": 35.22967890134896, - "enthalpy_of_reaction_abs_error": 0.44210630483576097 - }, - "005263": { - "activation_energy_pred": 91.05988856134354, - "activation_energy_ref": 100.88021974492585, - "activation_energy_abs_error": 9.820331183582311, - "enthalpy_of_reaction_pred": 9.143146965740016, - "enthalpy_of_reaction_ref": 10.969102968432708, - "enthalpy_of_reaction_abs_error": 1.825956002692692 - }, - "008924": { - "activation_energy_pred": 76.1628646258032, - "activation_energy_ref": 75.82663828134537, - "activation_energy_abs_error": 0.3362263444578275, - "enthalpy_of_reaction_pred": 25.042313856858527, - "enthalpy_of_reaction_ref": 23.617897695919964, - "enthalpy_of_reaction_abs_error": 1.4244161609385628 - }, - "007150": { - "activation_energy_pred": 74.94678103920887, - "activation_energy_ref": 75.43968846881762, - "activation_energy_abs_error": 0.4929074296087492, - "enthalpy_of_reaction_pred": 14.120081644097809, - "enthalpy_of_reaction_ref": 14.947827835305361, - "enthalpy_of_reaction_abs_error": 0.8277461912075523 - }, - "006082": { - "activation_energy_pred": 83.4706261784595, - "activation_energy_ref": 87.25498178246198, - "activation_energy_abs_error": 3.784355604002485, - "enthalpy_of_reaction_pred": 53.66531827420113, - "enthalpy_of_reaction_ref": 53.75903889161418, - "enthalpy_of_reaction_abs_error": 0.09372061741305515 - }, - "011035": { - "activation_energy_pred": 68.16824104741681, - "activation_energy_ref": 71.77480498651857, - "activation_energy_abs_error": 3.606563939101761, - "enthalpy_of_reaction_pred": -10.449310817959486, - "enthalpy_of_reaction_ref": -9.505116641928907, - "enthalpy_of_reaction_abs_error": 0.9441941760305781 - }, - "008118": { - "activation_energy_pred": 99.76389423190267, - "activation_energy_ref": 100.6384178258595, - "activation_energy_abs_error": 0.8745235939568374, - "enthalpy_of_reaction_pred": 70.53284802127746, - "enthalpy_of_reaction_ref": 68.36531634477433, - "enthalpy_of_reaction_abs_error": 2.167531676503131 - }, - "011809": { - "activation_energy_pred": 65.64599360857392, - "activation_energy_ref": 73.79722025670344, - "activation_energy_abs_error": 8.151226648129523, - "enthalpy_of_reaction_pred": 26.46107804120402, - "enthalpy_of_reaction_ref": 23.3355001823802, - "enthalpy_of_reaction_abs_error": 3.1255778588238172 - }, - "002422": { - "activation_energy_pred": 104.99980967410374, - "activation_energy_ref": 114.29254425261752, - "activation_energy_abs_error": 9.292734578513773, - "enthalpy_of_reaction_pred": -24.468052163196262, - "enthalpy_of_reaction_ref": -22.696662177651888, - "enthalpy_of_reaction_abs_error": 1.7713899855443742 - }, - "000375": { - "activation_energy_pred": 91.4539897236391, - "activation_energy_ref": 91.6788866406423, - "activation_energy_abs_error": 0.2248969170032069, - "enthalpy_of_reaction_pred": 25.71791584941093, - "enthalpy_of_reaction_ref": 22.012916584615596, - "enthalpy_of_reaction_abs_error": 3.704999264795333 - }, - "005607": { - "activation_energy_pred": 128.71343961227103, - "activation_energy_ref": 129.7782232396712, - "activation_energy_abs_error": 1.0647836274001747, - "enthalpy_of_reaction_pred": -4.4364530843740795, - "enthalpy_of_reaction_ref": -3.8664905972837005, - "enthalpy_of_reaction_abs_error": 0.569962487090379 - }, - "001095": { - "activation_energy_pred": 79.42827425641008, - "activation_energy_ref": 80.34196185384644, - "activation_energy_abs_error": 0.9136875974363647, - "enthalpy_of_reaction_pred": 66.87333722834592, - "enthalpy_of_reaction_ref": 64.50358007286559, - "enthalpy_of_reaction_abs_error": 2.369757155480329 - }, - "000147": { - "activation_energy_pred": 92.96283417366794, - "activation_energy_ref": 92.95769197877962, - "activation_energy_abs_error": 0.005142194888321683, - "enthalpy_of_reaction_pred": -20.177979510568548, - "enthalpy_of_reaction_ref": -20.252581891661976, - "enthalpy_of_reaction_abs_error": 0.07460238109342754 - }, - "005435": { - "activation_energy_pred": 54.476040665234905, - "activation_energy_ref": 55.08027767392923, - "activation_energy_abs_error": 0.6042370086943265, - "enthalpy_of_reaction_pred": 35.44658454199089, - "enthalpy_of_reaction_ref": 40.12340102682356, - "enthalpy_of_reaction_abs_error": 4.6768164848326705 - }, - "007362": { - "activation_energy_pred": 60.33125793392537, - "activation_energy_ref": 62.718040333362296, - "activation_energy_abs_error": 2.3867823994369246, - "enthalpy_of_reaction_pred": 12.093275666498812, - "enthalpy_of_reaction_ref": 11.846333256864455, - "enthalpy_of_reaction_abs_error": 0.24694240963435732 - }, - "011207": { - "activation_energy_pred": 105.65289160024258, - "activation_energy_ref": 107.33692107579554, - "activation_energy_abs_error": 1.6840294755529612, - "enthalpy_of_reaction_pred": 37.21440975580481, - "enthalpy_of_reaction_ref": 34.41515412629815, - "enthalpy_of_reaction_abs_error": 2.7992556295066606 - }, - "002610": { - "activation_energy_pred": 111.02392744092504, - "activation_energy_ref": 119.09828710573493, - "activation_energy_abs_error": 8.07435966480989, - "enthalpy_of_reaction_pred": 51.48087183161988, - "enthalpy_of_reaction_ref": 55.07753853243776, - "enthalpy_of_reaction_abs_error": 3.5966667008178774 - }, - "003762": { - "activation_energy_pred": 86.36445471315528, - "activation_energy_ref": 90.98243918947992, - "activation_energy_abs_error": 4.6179844763246365, - "enthalpy_of_reaction_pred": 65.70229377460782, - "enthalpy_of_reaction_ref": 64.92417788333842, - "enthalpy_of_reaction_abs_error": 0.7781158912694082 - }, - "009258": { - "activation_energy_pred": 64.20470935781486, - "activation_energy_ref": 66.71861307136714, - "activation_energy_abs_error": 2.5139037135522813, - "enthalpy_of_reaction_pred": 3.94101162313018, - "enthalpy_of_reaction_ref": 4.805151927488623, - "enthalpy_of_reaction_abs_error": 0.8641403043584432 - }, - "010375": { - "activation_energy_pred": 107.98371847451199, - "activation_energy_ref": 112.93987760075834, - "activation_energy_abs_error": 4.956159126246348, - "enthalpy_of_reaction_pred": 74.85670077355462, - "enthalpy_of_reaction_ref": 68.45676888190792, - "enthalpy_of_reaction_abs_error": 6.399931891646702 - }, - "006210": { - "activation_energy_pred": 63.01114583766321, - "activation_energy_ref": 64.44009914601338, - "activation_energy_abs_error": 1.4289533083501738, - "enthalpy_of_reaction_pred": 31.708253516611876, - "enthalpy_of_reaction_ref": 35.3646438223368, - "enthalpy_of_reaction_abs_error": 3.6563903057249263 - }, - "001809": { - "activation_energy_pred": 128.01531755333417, - "activation_energy_ref": 129.66534439232782, - "activation_energy_abs_error": 1.6500268389936537, - "enthalpy_of_reaction_pred": 30.45838983039721, - "enthalpy_of_reaction_ref": 29.20373168415972, - "enthalpy_of_reaction_abs_error": 1.2546581462374888 - }, - "005495": { - "activation_energy_pred": 96.47596453485312, - "activation_energy_ref": 100.60474767669803, - "activation_energy_abs_error": 4.128783141844906, - "enthalpy_of_reaction_pred": 28.487884018803015, - "enthalpy_of_reaction_ref": 27.02845134664676, - "enthalpy_of_reaction_abs_error": 1.4594326721562538 - }, - "004547": { - "activation_energy_pred": 67.10979792574653, - "activation_energy_ref": 69.14377168830833, - "activation_energy_abs_error": 2.0339737625618, - "enthalpy_of_reaction_pred": 8.91794630154618, - "enthalpy_of_reaction_ref": 9.871050284360535, - "enthalpy_of_reaction_abs_error": 0.9531039828143548 - }, - "001035": { - "activation_energy_pred": 87.60305836616317, - "activation_energy_ref": 89.47823590776534, - "activation_energy_abs_error": 1.87517754160217, - "enthalpy_of_reaction_pred": 86.09421391613432, - "enthalpy_of_reaction_ref": 67.08909979686723, - "enthalpy_of_reaction_abs_error": 19.00511411926709 - }, - "004775": { - "activation_energy_pred": 97.60196785579319, - "activation_energy_ref": 101.2580696035584, - "activation_energy_abs_error": 3.656101747765206, - "enthalpy_of_reaction_pred": 29.658927472570213, - "enthalpy_of_reaction_ref": 28.34152114816243, - "enthalpy_of_reaction_abs_error": 1.3174063244077843 - }, - "001207": { - "activation_energy_pred": 81.623980732169, - "activation_energy_ref": 82.17246145327226, - "activation_energy_abs_error": 0.5484807211032603, - "enthalpy_of_reaction_pred": 50.27604827826144, - "enthalpy_of_reaction_ref": 46.518580640869914, - "enthalpy_of_reaction_abs_error": 3.757467637391528 - }, - "003550": { - "activation_energy_pred": 52.50553485364071, - "activation_energy_ref": 51.40766565973172, - "activation_energy_abs_error": 1.0978691939089913, - "enthalpy_of_reaction_pred": 33.825139759865124, - "enthalpy_of_reaction_ref": 31.66161868412746, - "enthalpy_of_reaction_abs_error": 2.1635210757376626 - }, - "002482": { - "activation_energy_pred": 46.68409768459969, - "activation_energy_ref": 46.67309304597438, - "activation_energy_abs_error": 0.011004638625308871, - "enthalpy_of_reaction_pred": 10.246630220208317, - "enthalpy_of_reaction_ref": 10.383326284354553, - "enthalpy_of_reaction_abs_error": 0.13669606414623559 - }, - "008984": { - "activation_energy_pred": 104.1102670505934, - "activation_energy_ref": 106.4160048343474, - "activation_energy_abs_error": 2.3057377837540116, - "enthalpy_of_reaction_pred": 28.600484350899933, - "enthalpy_of_reaction_ref": 29.507515598263126, - "enthalpy_of_reaction_abs_error": 0.907031247363193 - }, - "010147": { - "activation_energy_pred": 107.15047601703554, - "activation_energy_ref": 116.6633343839494, - "activation_energy_abs_error": 9.51285836691386, - "enthalpy_of_reaction_pred": -19.88521864710492, - "enthalpy_of_reaction_ref": -15.645051327446708, - "enthalpy_of_reaction_abs_error": 4.240167319658212 - }, - "011095": { - "activation_energy_pred": 86.38697477959795, - "activation_energy_ref": 88.0578557777335, - "activation_energy_abs_error": 1.6708809981355444, - "enthalpy_of_reaction_pred": 80.66687790941796, - "enthalpy_of_reaction_ref": 79.53927209525136, - "enthalpy_of_reaction_abs_error": 1.1276058141665999 - }, - "009856": { - "activation_energy_pred": 53.41759754359373, - "activation_energy_ref": 54.09621101486846, - "activation_energy_abs_error": 0.6786134712747298, - "enthalpy_of_reaction_pred": 30.829970926308306, - "enthalpy_of_reaction_ref": 26.225302000209922, - "enthalpy_of_reaction_abs_error": 4.604668926098384 - }, - "006022": { - "activation_energy_pred": 83.79716714151436, - "activation_energy_ref": 84.8162858413416, - "activation_energy_abs_error": 1.0191186998272315, - "enthalpy_of_reaction_pred": 80.84703844075557, - "enthalpy_of_reaction_ref": 79.5253401932132, - "enthalpy_of_reaction_abs_error": 1.321698247542372 - }, - "004311": { - "activation_energy_pred": 106.27219342673197, - "activation_energy_ref": 111.14757550563081, - "activation_energy_abs_error": 4.875382078898838, - "enthalpy_of_reaction_pred": 14.829463736299658, - "enthalpy_of_reaction_ref": 16.890175723354332, - "enthalpy_of_reaction_abs_error": 2.060711987054674 - }, - "001663": { - "activation_energy_pred": 72.7172944638296, - "activation_energy_ref": 75.97805336254532, - "activation_energy_abs_error": 3.2607588987157214, - "enthalpy_of_reaction_pred": 22.317385820264462, - "enthalpy_of_reaction_ref": 21.369060951517895, - "enthalpy_of_reaction_abs_error": 0.9483248687465675 - }, - "003134": { - "activation_energy_pred": 115.78692148832488, - "activation_energy_ref": 119.2810785380425, - "activation_energy_abs_error": 3.4941570497176144, - "enthalpy_of_reaction_pred": 62.4031040443806, - "enthalpy_of_reaction_ref": 59.62205108357011, - "enthalpy_of_reaction_abs_error": 2.7810529608104844 - }, - "006446": { - "activation_energy_pred": 80.1489163817896, - "activation_energy_ref": 84.46983065700624, - "activation_energy_abs_error": 4.320914275216637, - "enthalpy_of_reaction_pred": 19.52489758442971, - "enthalpy_of_reaction_ref": 19.523446908482583, - "enthalpy_of_reaction_abs_error": 0.0014506759471260011 - }, - "007594": { - "activation_energy_pred": 102.24110153788934, - "activation_energy_ref": 105.43377840955509, - "activation_energy_abs_error": 3.1926768716657534, - "enthalpy_of_reaction_pred": 37.85623164870776, - "enthalpy_of_reaction_ref": 36.13103109234362, - "enthalpy_of_reaction_abs_error": 1.7252005563641433 - }, - "003908": { - "activation_energy_pred": 62.48192427682807, - "activation_energy_ref": 62.211806245322805, - "activation_energy_abs_error": 0.2701180315052625, - "enthalpy_of_reaction_pred": 24.98601369082462, - "enthalpy_of_reaction_ref": 23.667150034190854, - "enthalpy_of_reaction_abs_error": 1.3188636566337664 - }, - "010523": { - "activation_energy_pred": 55.17416272420087, - "activation_energy_ref": 56.041346488083946, - "activation_energy_abs_error": 0.8671837638830766, - "enthalpy_of_reaction_pred": -16.439648485160433, - "enthalpy_of_reaction_ref": -17.69838599624927, - "enthalpy_of_reaction_abs_error": 1.2587375110888388 - }, - "003306": { - "activation_energy_pred": 81.79288123029983, - "activation_energy_ref": 83.3347544760909, - "activation_energy_abs_error": 1.5418732457910664, - "enthalpy_of_reaction_pred": 49.735566684248624, - "enthalpy_of_reaction_ref": 51.73758145191823, - "enthalpy_of_reaction_abs_error": 2.002014767669607 - }, - "006674": { - "activation_energy_pred": 65.57843340930413, - "activation_energy_ref": 68.06510233189329, - "activation_energy_abs_error": 2.4866689225891605, - "enthalpy_of_reaction_pred": 41.301801810681354, - "enthalpy_of_reaction_ref": 41.110730672226055, - "enthalpy_of_reaction_abs_error": 0.19107113845529966 - }, - "010711": { - "activation_energy_pred": 80.86955850716913, - "activation_energy_ref": 82.78973879796104, - "activation_energy_abs_error": 1.9201802907919046, - "enthalpy_of_reaction_pred": 38.058912246488035, - "enthalpy_of_reaction_ref": 40.47036505854339, - "enthalpy_of_reaction_abs_error": 2.4114528120553587 - }, - "004123": { - "activation_energy_pred": 69.47440489963628, - "activation_energy_ref": 70.94486293179216, - "activation_energy_abs_error": 1.4704580321558751, - "enthalpy_of_reaction_pred": 2.657367837324273, - "enthalpy_of_reaction_ref": 1.5055420103890356, - "enthalpy_of_reaction_abs_error": 1.1518258269352373 - }, - "000583": { - "activation_energy_pred": 54.10445956932381, - "activation_energy_ref": 55.192679927829886, - "activation_energy_abs_error": 1.088220358506078, - "enthalpy_of_reaction_pred": 48.31680249987403, - "enthalpy_of_reaction_ref": 49.637155524571426, - "enthalpy_of_reaction_abs_error": 1.320353024697397 - }, - "001451": { - "activation_energy_pred": 49.72430665104184, - "activation_energy_ref": 49.5094381494564, - "activation_energy_abs_error": 0.21486850158544257, - "enthalpy_of_reaction_pred": 46.79669801669661, - "enthalpy_of_reaction_ref": 46.80013114208123, - "enthalpy_of_reaction_abs_error": 0.003433125384617597 - }, - "005237": { - "activation_energy_pred": 92.05077148371493, - "activation_energy_ref": 94.7115775688435, - "activation_energy_abs_error": 2.66080608512857, - "enthalpy_of_reaction_pred": 67.9880805160501, - "enthalpy_of_reaction_ref": 65.66083268885268, - "enthalpy_of_reaction_abs_error": 2.327247827197425 - }, - "000745": { - "activation_energy_pred": 57.15592856897274, - "activation_energy_ref": 62.24731920144404, - "activation_energy_abs_error": 5.0913906324713025, - "enthalpy_of_reaction_pred": 21.29272279824363, - "enthalpy_of_reaction_ref": 21.51729066928965, - "enthalpy_of_reaction_abs_error": 0.22456787104601972 - }, - "001697": { - "activation_energy_pred": 89.93388524043257, - "activation_energy_ref": 94.73020242582425, - "activation_energy_abs_error": 4.796317185391672, - "enthalpy_of_reaction_pred": -8.546365205635084, - "enthalpy_of_reaction_ref": -8.620239335054066, - "enthalpy_of_reaction_abs_error": 0.07387412941898219 - }, - "002012": { - "activation_energy_pred": 48.249242300662445, - "activation_energy_ref": 50.0456225106027, - "activation_energy_abs_error": 1.7963802099402528, - "enthalpy_of_reaction_pred": -2.7812282026279718, - "enthalpy_of_reaction_ref": 2.736356492503546, - "enthalpy_of_reaction_abs_error": 5.517584695131518 - }, - "008528": { - "activation_energy_pred": 132.08018954179715, - "activation_energy_ref": 137.3810506282316, - "activation_energy_abs_error": 5.300861086434452, - "enthalpy_of_reaction_pred": 109.33492245955858, - "enthalpy_of_reaction_ref": 98.6925062489172, - "enthalpy_of_reaction_abs_error": 10.642416210641386 - }, - "011405": { - "activation_energy_pred": 63.799348162312526, - "activation_energy_ref": 60.257061782613164, - "activation_energy_abs_error": 3.5422863796993624, - "enthalpy_of_reaction_pred": 16.86752974713454, - "enthalpy_of_reaction_ref": 17.613694057712564, - "enthalpy_of_reaction_abs_error": 0.746164310578024 - }, - "007560": { - "activation_energy_pred": 65.20685231342213, - "activation_energy_ref": 67.39534593254211, - "activation_energy_abs_error": 2.1884936191199813, - "enthalpy_of_reaction_pred": -8.399984773917822, - "enthalpy_of_reaction_ref": -7.4834575834102, - "enthalpy_of_reaction_abs_error": 0.9165271905076224 - }, - "002220": { - "activation_energy_pred": 71.3097903126909, - "activation_energy_ref": 75.5948293247202, - "activation_energy_abs_error": 4.285039012029301, - "enthalpy_of_reaction_pred": 25.605315517284907, - "enthalpy_of_reaction_ref": 17.900259739981266, - "enthalpy_of_reaction_abs_error": 7.705055777303642 - }, - "006680": { - "activation_energy_pred": 77.24382781385793, - "activation_energy_ref": 78.78224795655115, - "activation_energy_abs_error": 1.5384201426932123, - "enthalpy_of_reaction_pred": 4.526533349999227, - "enthalpy_of_reaction_ref": 5.570599000056973, - "enthalpy_of_reaction_abs_error": 1.044065650057746 - }, - "011637": { - "activation_energy_pred": 93.86363683038508, - "activation_energy_ref": 96.03172454741434, - "activation_energy_abs_error": 2.168087717029266, - "enthalpy_of_reaction_pred": 18.196213665767573, - "enthalpy_of_reaction_ref": 17.992504758847645, - "enthalpy_of_reaction_abs_error": 0.20370890691992827 - }, - "007752": { - "activation_energy_pred": 81.86044142954051, - "activation_energy_ref": 82.76285566561273, - "activation_energy_abs_error": 0.902414236072218, - "enthalpy_of_reaction_pred": 31.30289232105133, - "enthalpy_of_reaction_ref": 31.54009846682311, - "enthalpy_of_reaction_abs_error": 0.23720614577177912 - }, - "005005": { - "activation_energy_pred": 60.87173952796729, - "activation_energy_ref": 63.57385956009966, - "activation_energy_abs_error": 2.7021200321323704, - "enthalpy_of_reaction_pred": 50.44494877642137, - "enthalpy_of_reaction_ref": 46.776015138137154, - "enthalpy_of_reaction_abs_error": 3.6689336382842157 - }, - "000577": { - "activation_energy_pred": 56.00740518167731, - "activation_energy_ref": 56.56319188175257, - "activation_energy_abs_error": 0.5557867000752594, - "enthalpy_of_reaction_pred": 28.43158385276911, - "enthalpy_of_reaction_ref": 27.20351205082261, - "enthalpy_of_reaction_abs_error": 1.2280718019464985 - }, - "005839": { - "activation_energy_pred": 84.74300993108773, - "activation_energy_ref": 86.22748619833146, - "activation_energy_abs_error": 1.4844762672437355, - "enthalpy_of_reaction_pred": 79.20307359224535, - "enthalpy_of_reaction_ref": 78.79377630920499, - "enthalpy_of_reaction_abs_error": 0.4092972830403596 - }, - "003796": { - "activation_energy_pred": 97.77086835389491, - "activation_energy_ref": 104.17160840966972, - "activation_energy_abs_error": 6.400740055774804, - "enthalpy_of_reaction_pred": 20.358140041906154, - "enthalpy_of_reaction_ref": 21.55254465228063, - "enthalpy_of_reaction_abs_error": 1.1944046103744768 - }, - "002644": { - "activation_energy_pred": 107.30811648195959, - "activation_energy_ref": 111.24908118342864, - "activation_energy_abs_error": 3.9409647014690563, - "enthalpy_of_reaction_pred": -1.283643785835011, - "enthalpy_of_reaction_ref": 1.089504624804249, - "enthalpy_of_reaction_abs_error": 2.37314841063926 - }, - "010381": { - "activation_energy_pred": 70.78056875191396, - "activation_energy_ref": 72.46159324748442, - "activation_energy_abs_error": 1.6810244955704547, - "enthalpy_of_reaction_pred": 21.506663429230684, - "enthalpy_of_reaction_ref": 22.828904272377258, - "enthalpy_of_reaction_abs_error": 1.3222408431465738 - }, - "007336": { - "activation_energy_pred": 59.65565594137297, - "activation_energy_ref": 61.61248012626311, - "activation_energy_abs_error": 1.956824184890138, - "enthalpy_of_reaction_pred": 51.435831698792754, - "enthalpy_of_reaction_ref": 48.53604253966478, - "enthalpy_of_reaction_abs_error": 2.8997891591279767 - }, - "011253": { - "activation_energy_pred": 51.435831698792754, - "activation_energy_ref": 49.61020556240692, - "activation_energy_abs_error": 1.8256261363858357, - "enthalpy_of_reaction_pred": 20.13293937771232, - "enthalpy_of_reaction_ref": 18.89551231978112, - "enthalpy_of_reaction_abs_error": 1.2374270579311997 - }, - "005461": { - "activation_energy_pred": 73.53927688807016, - "activation_energy_ref": 75.08714393281844, - "activation_energy_abs_error": 1.5478670447482727, - "enthalpy_of_reaction_pred": 12.307216297456762, - "enthalpy_of_reaction_ref": 16.523967357265064, - "enthalpy_of_reaction_abs_error": 4.216751059808303 - }, - "000113": { - "activation_energy_pred": 63.731787963042734, - "activation_energy_ref": 67.70834896451561, - "activation_energy_abs_error": 3.9765610014728736, - "enthalpy_of_reaction_pred": -18.70291516018915, - "enthalpy_of_reaction_ref": -14.906580007605953, - "enthalpy_of_reaction_abs_error": 3.7963351525831968 - }, - "005653": { - "activation_energy_pred": 82.01808189449366, - "activation_energy_ref": 84.47975678977673, - "activation_energy_abs_error": 2.4616748952830676, - "enthalpy_of_reaction_pred": 2.139406309725018, - "enthalpy_of_reaction_ref": 2.0757292888883967, - "enthalpy_of_reaction_abs_error": 0.06367702083662152 - }, - "004781": { - "activation_energy_pred": 85.61003248815541, - "activation_energy_ref": 86.0839219505433, - "activation_energy_abs_error": 0.47388946238788776, - "enthalpy_of_reaction_pred": 16.54098878405057, - "enthalpy_of_reaction_ref": 14.37610246843542, - "enthalpy_of_reaction_abs_error": 2.164886315615149 - }, - "000321": { - "activation_energy_pred": 85.8014530527289, - "activation_energy_ref": 87.36147798021557, - "activation_energy_abs_error": 1.5600249274866655, - "enthalpy_of_reaction_pred": 25.357594786706613, - "enthalpy_of_reaction_ref": 39.31664745428134, - "enthalpy_of_reaction_abs_error": 13.959052667574724 - }, - "007938": { - "activation_energy_pred": 83.75212700868724, - "activation_energy_ref": 85.99123679663171, - "activation_energy_abs_error": 2.2391097879444715, - "enthalpy_of_reaction_pred": 49.026184592046775, - "enthalpy_of_reaction_ref": 32.54717464244459, - "enthalpy_of_reaction_abs_error": 16.479009949602187 - }, - "002476": { - "activation_energy_pred": 65.17307221380179, - "activation_energy_ref": 68.83287338574883, - "activation_energy_abs_error": 3.659801171947038, - "enthalpy_of_reaction_pred": 48.204202167806216, - "enthalpy_of_reaction_ref": 41.05903550237417, - "enthalpy_of_reaction_abs_error": 7.145166665432043 - }, - "007104": { - "activation_energy_pred": 125.95473147608573, - "activation_energy_ref": 128.59801720650285, - "activation_energy_abs_error": 2.6432857304171193, - "enthalpy_of_reaction_pred": 78.07707027133438, - "enthalpy_of_reaction_ref": 79.91950517203077, - "enthalpy_of_reaction_abs_error": 1.8424349006963894 - }, - "008970": { - "activation_energy_pred": 134.53487678137026, - "activation_energy_ref": 139.1129360505729, - "activation_energy_abs_error": 4.57805926920264, - "enthalpy_of_reaction_pred": 80.80199830792844, - "enthalpy_of_reaction_ref": 82.95275608968223, - "enthalpy_of_reaction_abs_error": 2.150757781753782 - }, - "011061": { - "activation_energy_pred": 86.34193464674172, - "activation_energy_ref": 91.3858315066318, - "activation_energy_abs_error": 5.043896859890083, - "enthalpy_of_reaction_pred": 29.52380707403063, - "enthalpy_of_reaction_ref": 27.515242493653204, - "enthalpy_of_reaction_abs_error": 2.008564580377424 - }, - "004920": { - "activation_energy_pred": 93.77355656470172, - "activation_energy_ref": 118.91030980978394, - "activation_energy_abs_error": 25.136753245082218, - "enthalpy_of_reaction_pred": 64.74519095185678, - "enthalpy_of_reaction_ref": 66.16017245597322, - "enthalpy_of_reaction_abs_error": 1.4149815041164402 - }, - "009603": { - "activation_energy_pred": 81.16231937060365, - "activation_energy_ref": 80.8608648556401, - "activation_energy_abs_error": 0.30145451496355236, - "enthalpy_of_reaction_pred": 0.5855217268690467, - "enthalpy_of_reaction_ref": -3.3432552074082196, - "enthalpy_of_reaction_abs_error": 3.9287769342772663 - }, - "003339": { - "activation_energy_pred": 59.93715677160071, - "activation_energy_ref": 64.94795597344637, - "activation_energy_abs_error": 5.010799201845657, - "enthalpy_of_reaction_pred": 51.638512296573026, - "enthalpy_of_reaction_ref": 45.796467300126096, - "enthalpy_of_reaction_abs_error": 5.84204499644693 - }, - "007799": { - "activation_energy_pred": 52.516794886876596, - "activation_energy_ref": 54.84845779868192, - "activation_energy_abs_error": 2.3316629118053243, - "enthalpy_of_reaction_pred": 12.02571546722902, - "enthalpy_of_reaction_ref": 14.068306949106045, - "enthalpy_of_reaction_abs_error": 2.042591481877025 - }, - "009431": { - "activation_energy_pred": 101.79070020953077, - "activation_energy_ref": 104.25207030703314, - "activation_energy_abs_error": 2.4613700975023676, - "enthalpy_of_reaction_pred": 93.03039437290863, - "enthalpy_of_reaction_ref": 94.57663894045982, - "enthalpy_of_reaction_abs_error": 1.5462445675511844 - }, - "006479": { - "activation_energy_pred": 62.785945173498476, - "activation_energy_ref": 65.74316399957752, - "activation_energy_abs_error": 2.9572188260790426, - "enthalpy_of_reaction_pred": 60.218657601828454, - "enthalpy_of_reaction_ref": 59.22542476162198, - "enthalpy_of_reaction_abs_error": 0.9932328402064741 - }, - "003937": { - "activation_energy_pred": 45.963455559220165, - "activation_energy_ref": 48.13208477382432, - "activation_energy_abs_error": 2.1686292146041524, - "enthalpy_of_reaction_pred": 12.768877659051213, - "enthalpy_of_reaction_ref": 12.80388494336512, - "enthalpy_of_reaction_abs_error": 0.035007284313905984 - }, - "010944": { - "activation_energy_pred": 77.64918900938937, - "activation_energy_ref": 80.01297333234106, - "activation_energy_abs_error": 2.3637843229516875, - "enthalpy_of_reaction_pred": 62.47066424365039, - "enthalpy_of_reaction_ref": 63.63192558242008, - "enthalpy_of_reaction_abs_error": 1.161261338769691 - }, - "008187": { - "activation_energy_pred": 53.05727648088941, - "activation_energy_ref": 48.62343942045118, - "activation_energy_abs_error": 4.433837060438236, - "enthalpy_of_reaction_pred": 32.654096306156134, - "enthalpy_of_reaction_ref": 31.30556687223725, - "enthalpy_of_reaction_abs_error": 1.348529433918884 - }, - "009055": { - "activation_energy_pred": 93.2330749706598, - "activation_energy_ref": 91.78284449983039, - "activation_energy_abs_error": 1.4502304708294105, - "enthalpy_of_reaction_pred": 55.51196372046252, - "enthalpy_of_reaction_ref": 48.87114068144001, - "enthalpy_of_reaction_abs_error": 6.640823039022507 - }, - "011896": { - "activation_energy_pred": 137.19224461866543, - "activation_energy_ref": 141.64184952751384, - "activation_energy_abs_error": 4.449604908848414, - "enthalpy_of_reaction_pred": 104.44806804685504, - "enthalpy_of_reaction_ref": 96.59851762725157, - "enthalpy_of_reaction_abs_error": 7.849550419603474 - }, - "006821": { - "activation_energy_pred": 110.46092578046955, - "activation_energy_ref": 112.16597082224325, - "activation_energy_abs_error": 1.705045041773701, - "enthalpy_of_reaction_pred": 51.81867282788153, - "enthalpy_of_reaction_ref": 55.23667731374735, - "enthalpy_of_reaction_abs_error": 3.418004485865822 - }, - "010178": { - "activation_energy_pred": 78.68511206461699, - "activation_energy_ref": 83.46120528609026, - "activation_energy_abs_error": 4.776093221473275, - "enthalpy_of_reaction_pred": 67.70657968582236, - "enthalpy_of_reaction_ref": 67.4446361096634, - "enthalpy_of_reaction_abs_error": 0.2619435761589557 - }, - "009869": { - "activation_energy_pred": 63.66422776377294, - "activation_energy_ref": 63.03515763106407, - "activation_energy_abs_error": 0.6290701327088755, - "enthalpy_of_reaction_pred": -20.60586077251355, - "enthalpy_of_reaction_ref": -19.030112218490103, - "enthalpy_of_reaction_abs_error": 1.5757485540234484 - }, - "005698": { - "activation_energy_pred": 143.76810401273542, - "activation_energy_ref": 146.32902647787705, - "activation_energy_abs_error": 2.56092246514163, - "enthalpy_of_reaction_pred": 87.86203912994824, - "enthalpy_of_reaction_ref": 88.4910718620522, - "enthalpy_of_reaction_abs_error": 0.6290327321039513 - }, - "001238": { - "activation_energy_pred": 68.28084137951373, - "activation_energy_ref": 68.398896948318, - "activation_energy_abs_error": 0.11805556880426593, - "enthalpy_of_reaction_pred": 69.19290406943765, - "enthalpy_of_reaction_ref": 61.711641491478076, - "enthalpy_of_reaction_abs_error": 7.481262577959569 - }, - "001836": { - "activation_energy_pred": 92.73763350947411, - "activation_energy_ref": 92.60419061640278, - "activation_energy_abs_error": 0.13344289307133295, - "enthalpy_of_reaction_pred": 78.56125169931329, - "enthalpy_of_reaction_ref": 78.65976488881279, - "enthalpy_of_reaction_abs_error": 0.09851318949949928 - }, - "004578": { - "activation_energy_pred": 60.72535909625003, - "activation_energy_ref": 63.103078501007985, - "activation_energy_abs_error": 2.377719404757954, - "enthalpy_of_reaction_pred": -8.028403678006725, - "enthalpy_of_reaction_ref": -4.703134954936104, - "enthalpy_of_reaction_abs_error": 3.3252687230706215 - }, - "009267": { - "activation_energy_pred": 112.28505116031738, - "activation_energy_ref": 115.51642186875688, - "activation_energy_abs_error": 3.231370708439499, - "enthalpy_of_reaction_pred": 91.09366866096389, - "enthalpy_of_reaction_ref": 76.90506108923, - "enthalpy_of_reaction_abs_error": 14.188607571733883 - }, - "011298": { - "activation_energy_pred": 103.41214499162743, - "activation_energy_ref": 103.46597729501082, - "activation_energy_abs_error": 0.053832303383387625, - "enthalpy_of_reaction_pred": 42.29268473308184, - "enthalpy_of_reaction_ref": 42.12999333237531, - "enthalpy_of_reaction_abs_error": 0.1626914007065352 - }, - "007907": { - "activation_energy_pred": 46.41385688757873, - "activation_energy_ref": 47.92194302834105, - "activation_energy_abs_error": 1.508086140762316, - "enthalpy_of_reaction_pred": 13.106678655312862, - "enthalpy_of_reaction_ref": 14.255437985848403, - "enthalpy_of_reaction_abs_error": 1.1487593305355404 - }, - "008173": { - "activation_energy_pred": 130.95418622088619, - "activation_energy_ref": 142.31262657098705, - "activation_energy_abs_error": 11.358440350100864, - "enthalpy_of_reaction_pred": 51.72859256222728, - "enthalpy_of_reaction_ref": 52.25218651603791, - "enthalpy_of_reaction_abs_error": 0.5235939538106322 - }, - "002449": { - "activation_energy_pred": 53.09105658053886, - "activation_energy_ref": 55.42386714805616, - "activation_energy_abs_error": 2.332810567517299, - "enthalpy_of_reaction_pred": 33.532378896459704, - "enthalpy_of_reaction_ref": 29.084324604977155, - "enthalpy_of_reaction_abs_error": 4.448054291482549 - }, - "011862": { - "activation_energy_pred": 97.37676719159936, - "activation_energy_ref": 104.575049547042, - "activation_energy_abs_error": 7.198282355442643, - "enthalpy_of_reaction_pred": 1.1260033209109679, - "enthalpy_of_reaction_ref": 0.7467723913432565, - "enthalpy_of_reaction_abs_error": 0.37923092956771143 - }, - "000910": { - "activation_energy_pred": 78.59503179893363, - "activation_energy_ref": 79.81346467172261, - "activation_energy_abs_error": 1.2184328727889806, - "enthalpy_of_reaction_pred": 71.08458964852616, - "enthalpy_of_reaction_ref": 68.55141312038177, - "enthalpy_of_reaction_abs_error": 2.533176528144395 - }, - "008341": { - "activation_energy_pred": 56.95324797122157, - "activation_energy_ref": 58.40024016977986, - "activation_energy_abs_error": 1.4469921985582914, - "enthalpy_of_reaction_pred": 33.69001936138375, - "enthalpy_of_reaction_ref": 10.31312673931825, - "enthalpy_of_reaction_abs_error": 23.376892622065498 - }, - "009293": { - "activation_energy_pred": 87.6480984989903, - "activation_energy_ref": 91.36933836192475, - "activation_energy_abs_error": 3.7212398629344534, - "enthalpy_of_reaction_pred": 19.592457783670397, - "enthalpy_of_reaction_ref": 19.259297495300416, - "enthalpy_of_reaction_abs_error": 0.33316028836998157 - }, - "007309": { - "activation_energy_pred": 156.0640602769854, - "activation_energy_ref": 159.44844513601856, - "activation_energy_abs_error": 3.3843848590331618, - "enthalpy_of_reaction_pred": 104.83090917597292, - "enthalpy_of_reaction_ref": 97.50061266394914, - "enthalpy_of_reaction_abs_error": 7.330296512023779 - }, - "000548": { - "activation_energy_pred": 50.17470797940041, - "activation_energy_ref": 52.82846502875327, - "activation_energy_abs_error": 2.653757049352862, - "enthalpy_of_reaction_pred": 47.04441874730401, - "enthalpy_of_reaction_ref": 47.16732902784133, - "enthalpy_of_reaction_abs_error": 0.12291028053732589 - }, - "005806": { - "activation_energy_pred": 80.93711870640982, - "activation_energy_ref": 83.30436275008833, - "activation_energy_abs_error": 2.367244043678511, - "enthalpy_of_reaction_pred": 49.04870465848944, - "enthalpy_of_reaction_ref": 52.05987024324713, - "enthalpy_of_reaction_abs_error": 3.0111655847576912 - }, - "008725": { - "activation_energy_pred": 89.56230414455058, - "activation_energy_ref": 90.23445545384311, - "activation_energy_abs_error": 0.6721513092925306, - "enthalpy_of_reaction_pred": 67.96556044963654, - "enthalpy_of_reaction_ref": 64.82251934421947, - "enthalpy_of_reaction_abs_error": 3.143041105417069 - }, - "011608": { - "activation_energy_pred": 92.91779404081171, - "activation_energy_ref": 97.66318454948487, - "activation_energy_abs_error": 4.745390508673154, - "enthalpy_of_reaction_pred": -0.6981220589659642, - "enthalpy_of_reaction_ref": -1.1634111819730606, - "enthalpy_of_reaction_abs_error": 0.46528912300709635 - }, - "008517": { - "activation_energy_pred": 63.03366590407677, - "activation_energy_ref": 65.04181927643367, - "activation_energy_abs_error": 2.008153372356901, - "enthalpy_of_reaction_pred": 37.06802932408755, - "enthalpy_of_reaction_ref": 37.6595238216687, - "enthalpy_of_reaction_abs_error": 0.5914944975811522 - }, - "002811": { - "activation_energy_pred": 75.71246329741552, - "activation_energy_ref": 79.03503430305864, - "activation_energy_abs_error": 3.3225710056431126, - "enthalpy_of_reaction_pred": 44.07176998007344, - "enthalpy_of_reaction_ref": 46.11699743347708, - "enthalpy_of_reaction_abs_error": 2.0452274534036405 - }, - "005208": { - "activation_energy_pred": 97.34298709194991, - "activation_energy_ref": 100.44013720119256, - "activation_energy_abs_error": 3.097150109242648, - "enthalpy_of_reaction_pred": 21.619263761298498, - "enthalpy_of_reaction_ref": 22.72347233069013, - "enthalpy_of_reaction_abs_error": 1.1042085693916306 - }, - "005654": { - "activation_energy_pred": 76.38806528996793, - "activation_energy_ref": 79.60746831647702, - "activation_energy_abs_error": 3.2194030265090987, - "enthalpy_of_reaction_pred": 69.51944503249251, - "enthalpy_of_reaction_ref": 73.55919355995138, - "enthalpy_of_reaction_abs_error": 4.039748527458869 - }, - "004786": { - "activation_energy_pred": 62.13286324738874, - "activation_energy_ref": 63.909147774480516, - "activation_energy_abs_error": 1.776284527091775, - "enthalpy_of_reaction_pred": -1.5201044832065236, - "enthalpy_of_reaction_ref": 0.20586282134172507, - "enthalpy_of_reaction_abs_error": 1.7259673045482486 - }, - "000326": { - "activation_energy_pred": 75.10442150413292, - "activation_energy_ref": 78.43573077430483, - "activation_energy_abs_error": 3.3313092701719142, - "enthalpy_of_reaction_pred": -0.07882023247657344, - "enthalpy_of_reaction_ref": 1.8429889827675652, - "enthalpy_of_reaction_abs_error": 1.9218092152441386 - }, - "010988": { - "activation_energy_pred": 55.084082458517514, - "activation_energy_ref": 58.077320982469246, - "activation_energy_abs_error": 2.9932385239517316, - "enthalpy_of_reaction_pred": 43.77900911663892, - "enthalpy_of_reaction_ref": 33.58159560908098, - "enthalpy_of_reaction_abs_error": 10.19741350755794 - }, - "009099": { - "activation_energy_pred": 60.66905893018702, - "activation_energy_ref": 62.99003750522388, - "activation_energy_abs_error": 2.320978575036861, - "enthalpy_of_reaction_pred": 54.00311927043367, - "enthalpy_of_reaction_ref": 55.594874580419855, - "enthalpy_of_reaction_abs_error": 1.5917553099861834 - }, - "002471": { - "activation_energy_pred": 54.7237613958423, - "activation_energy_ref": 54.8788479558425, - "activation_energy_abs_error": 0.15508656000019982, - "enthalpy_of_reaction_pred": 22.655186816555215, - "enthalpy_of_reaction_ref": 16.319658123829868, - "enthalpy_of_reaction_abs_error": 6.335528692725347 - }, - "008977": { - "activation_energy_pred": 105.66415163344936, - "activation_energy_ref": 112.2098772819445, - "activation_energy_abs_error": 6.545725648495136, - "enthalpy_of_reaction_pred": -10.516871017229278, - "enthalpy_of_reaction_ref": -10.8495583391923, - "enthalpy_of_reaction_abs_error": 0.33268732196302153 - }, - "007103": { - "activation_energy_pred": 100.57461662296555, - "activation_energy_ref": 103.16004623170011, - "activation_energy_abs_error": 2.5854296087345574, - "enthalpy_of_reaction_pred": -4.233772486593807, - "enthalpy_of_reaction_ref": -4.286957572068786, - "enthalpy_of_reaction_abs_error": 0.05318508547497913 - }, - "011066": { - "activation_energy_pred": 56.074965380918, - "activation_energy_ref": 56.12788161018398, - "activation_energy_abs_error": 0.052916229265974835, - "enthalpy_of_reaction_pred": 27.36188069792115, - "enthalpy_of_reaction_ref": 27.00060931709595, - "enthalpy_of_reaction_abs_error": 0.36127138082520105 - }, - "008379": { - "activation_energy_pred": 136.46034246007912, - "activation_energy_ref": 133.3583864827815, - "activation_energy_abs_error": 3.101955977297621, - "enthalpy_of_reaction_pred": 110.02178448531777, - "enthalpy_of_reaction_ref": 106.09242632289534, - "enthalpy_of_reaction_abs_error": 3.9293581624224316 - }, - "003791": { - "activation_energy_pred": 65.25189244624926, - "activation_energy_ref": 64.5518418874999, - "activation_energy_abs_error": 0.7000505587493535, - "enthalpy_of_reaction_pred": -6.665939659753349, - "enthalpy_of_reaction_ref": -6.555894699122291, - "enthalpy_of_reaction_abs_error": 0.11004496063105762 - }, - "002643": { - "activation_energy_pred": 74.63150010938989, - "activation_energy_ref": 78.26377178664552, - "activation_energy_abs_error": 3.6322716772556305, - "enthalpy_of_reaction_pred": 60.51141846526298, - "enthalpy_of_reaction_ref": 63.35003704178962, - "enthalpy_of_reaction_abs_error": 2.838618576526642 - }, - "007331": { - "activation_energy_pred": 140.41261411644518, - "activation_energy_ref": 142.9908012606902, - "activation_energy_abs_error": 2.578187144245021, - "enthalpy_of_reaction_pred": 82.64864375418983, - "enthalpy_of_reaction_ref": 63.51057146687526, - "enthalpy_of_reaction_abs_error": 19.13807228731457 - }, - "010386": { - "activation_energy_pred": 128.58957924696733, - "activation_energy_ref": 133.04259592824383, - "activation_energy_abs_error": 4.453016681276495, - "enthalpy_of_reaction_pred": 83.279205613886, - "enthalpy_of_reaction_ref": 83.32075586976134, - "enthalpy_of_reaction_abs_error": 0.041550255875336006 - }, - "011254": { - "activation_energy_pred": 78.16715053698863, - "activation_energy_ref": 78.11487822665367, - "activation_energy_abs_error": 0.05227231033495627, - "enthalpy_of_reaction_pred": 43.44120812037727, - "enthalpy_of_reaction_ref": 44.08082960348111, - "enthalpy_of_reaction_abs_error": 0.6396214831038378 - }, - "005466": { - "activation_energy_pred": 72.37949346756795, - "activation_energy_ref": 74.12572176809772, - "activation_energy_abs_error": 1.746228300529765, - "enthalpy_of_reaction_pred": -1.441284250759054, - "enthalpy_of_reaction_ref": -0.625747969315853, - "enthalpy_of_reaction_abs_error": 0.815536281443201 - }, - "000928": { - "activation_energy_pred": 107.43197684726329, - "activation_energy_ref": 115.14288513359497, - "activation_energy_abs_error": 7.710908286331687, - "enthalpy_of_reaction_pred": 0.29276086343452334, - "enthalpy_of_reaction_ref": 1.1864694560063072, - "enthalpy_of_reaction_abs_error": 0.8937085925717838 - }, - "000114": { - "activation_energy_pred": 65.75859394067083, - "activation_energy_ref": 65.52357359326561, - "activation_energy_abs_error": 0.23502034740522504, - "enthalpy_of_reaction_pred": -8.557625238841865, - "enthalpy_of_reaction_ref": -10.176273014920298, - "enthalpy_of_reaction_abs_error": 1.6186477760784328 - }, - "002227": { - "activation_energy_pred": 88.627721388184, - "activation_energy_ref": 89.75653911035624, - "activation_energy_abs_error": 1.1288177221722435, - "enthalpy_of_reaction_pred": 88.199840126239, - "enthalpy_of_reaction_ref": 89.40148422276252, - "enthalpy_of_reaction_abs_error": 1.2016440965235233 - }, - "011630": { - "activation_energy_pred": 26.41603790834779, - "activation_energy_ref": 25.3942171879753, - "activation_energy_abs_error": 1.0218207203724887, - "enthalpy_of_reaction_pred": -4.458973150787642, - "enthalpy_of_reaction_ref": -7.625642063387204, - "enthalpy_of_reaction_abs_error": 3.1666689125995617 - }, - "006687": { - "activation_energy_pred": 79.33819399072672, - "activation_energy_ref": 81.92815150434035, - "activation_energy_abs_error": 2.5899575136136264, - "enthalpy_of_reaction_pred": 16.41712841874687, - "enthalpy_of_reaction_ref": 18.174395777808968, - "enthalpy_of_reaction_abs_error": 1.757267359062098 - }, - "007755": { - "activation_energy_pred": 102.51134233488119, - "activation_energy_ref": 104.72598395604291, - "activation_energy_abs_error": 2.214641621161718, - "enthalpy_of_reaction_pred": 10.629471349297091, - "enthalpy_of_reaction_ref": 10.416612585977418, - "enthalpy_of_reaction_abs_error": 0.21285876331967302 - }, - "005002": { - "activation_energy_pred": 112.45395165847731, - "activation_energy_ref": 119.36430957188713, - "activation_energy_abs_error": 6.910357913409825, - "enthalpy_of_reaction_pred": 45.32163366631721, - "enthalpy_of_reaction_ref": 48.43450178409694, - "enthalpy_of_reaction_abs_error": 3.112868117779726 - }, - "000570": { - "activation_energy_pred": 108.38907967001433, - "activation_energy_ref": 111.10362756744144, - "activation_energy_abs_error": 2.71454789742711, - "enthalpy_of_reaction_pred": 99.0094720069028, - "enthalpy_of_reaction_ref": 99.6175405838585, - "enthalpy_of_reaction_abs_error": 0.6080685769557022 - }, - "005230": { - "activation_energy_pred": 70.6341883201676, - "activation_energy_ref": 71.91057098610327, - "activation_energy_abs_error": 1.276382665935671, - "enthalpy_of_reaction_pred": 56.25512591225561, - "enthalpy_of_reaction_ref": 45.85055930510862, - "enthalpy_of_reaction_abs_error": 10.40456660714699 - }, - "000742": { - "activation_energy_pred": 83.24542551426566, - "activation_energy_ref": 84.5958176747954, - "activation_energy_abs_error": 1.3503921605297364, - "enthalpy_of_reaction_pred": 38.98223496961873, - "enthalpy_of_reaction_ref": 38.42190055325045, - "enthalpy_of_reaction_abs_error": 0.5603344163682777 - }, - "001690": { - "activation_energy_pred": 80.8920785735827, - "activation_energy_ref": 86.82374291770975, - "activation_energy_abs_error": 5.931664344127057, - "enthalpy_of_reaction_pred": 25.244994454609696, - "enthalpy_of_reaction_ref": 26.292776899208548, - "enthalpy_of_reaction_abs_error": 1.0477824445988517 - }, - "002015": { - "activation_energy_pred": 80.3403369463631, - "activation_energy_ref": 81.77156580801238, - "activation_energy_abs_error": 1.4312288616492879, - "enthalpy_of_reaction_pred": 56.61544697495992, - "enthalpy_of_reaction_ref": 55.742498500534566, - "enthalpy_of_reaction_abs_error": 0.8729484744253568 - }, - "002829": { - "activation_energy_pred": 124.77242798914085, - "activation_energy_ref": 125.29461273978814, - "activation_energy_abs_error": 0.5221847506472841, - "enthalpy_of_reaction_pred": 54.960222093213815, - "enthalpy_of_reaction_ref": 52.513108773564454, - "enthalpy_of_reaction_abs_error": 2.447113319649361 - }, - "011402": { - "activation_energy_pred": 95.77784247591626, - "activation_energy_ref": 97.07402665633708, - "activation_energy_abs_error": 1.2961841804208234, - "enthalpy_of_reaction_pred": 86.20681424826034, - "enthalpy_of_reaction_ref": 52.709936400089646, - "enthalpy_of_reaction_abs_error": 33.4968778481707 - }, - "007567": { - "activation_energy_pred": 67.69531965261558, - "activation_energy_ref": 68.9232894028246, - "activation_energy_abs_error": 1.227969750209013, - "enthalpy_of_reaction_pred": 65.961274538422, - "enthalpy_of_reaction_ref": 64.99073674404644, - "enthalpy_of_reaction_abs_error": 0.9705377943755593 - }, - "003301": { - "activation_energy_pred": 86.2968945139146, - "activation_energy_ref": 89.33331410607207, - "activation_energy_abs_error": 3.036419592157472, - "enthalpy_of_reaction_pred": 10.043949622457149, - "enthalpy_of_reaction_ref": 10.336594463296933, - "enthalpy_of_reaction_abs_error": 0.2926448408397846 - }, - "006673": { - "activation_energy_pred": 61.727502051828196, - "activation_energy_ref": 64.69296675498481, - "activation_energy_abs_error": 2.965464703156613, - "enthalpy_of_reaction_pred": 49.65674645177205, - "enthalpy_of_reaction_ref": 49.43295215195394, - "enthalpy_of_reaction_abs_error": 0.22379429981810972 - }, - "010716": { - "activation_energy_pred": 94.80947961992933, - "activation_energy_ref": 98.54482597843162, - "activation_energy_abs_error": 3.7353463585022837, - "enthalpy_of_reaction_pred": 36.7302283278259, - "enthalpy_of_reaction_ref": 36.72015735908644, - "enthalpy_of_reaction_abs_error": 0.010070968739455566 - }, - "004124": { - "activation_energy_pred": 87.1526570378046, - "activation_energy_ref": 90.12460703792749, - "activation_energy_abs_error": 2.971950000122888, - "enthalpy_of_reaction_pred": 69.92480622802395, - "enthalpy_of_reaction_ref": 69.38734324683901, - "enthalpy_of_reaction_abs_error": 0.5374629811849445 - }, - "000584": { - "activation_energy_pred": 86.8486361411342, - "activation_energy_ref": 88.82209953825804, - "activation_energy_abs_error": 1.9734633971238509, - "enthalpy_of_reaction_pred": 26.69753873857553, - "enthalpy_of_reaction_ref": 27.96651051880326, - "enthalpy_of_reaction_abs_error": 1.26897178022773 - }, - "004918": { - "activation_energy_pred": 65.91623440559488, - "activation_energy_ref": 68.63232908357168, - "activation_energy_abs_error": 2.7160946779767983, - "enthalpy_of_reaction_pred": 32.8567769039073, - "enthalpy_of_reaction_ref": 37.79108506863122, - "enthalpy_of_reaction_abs_error": 4.934308164723916 - }, - "001456": { - "activation_energy_pred": 90.91350812962628, - "activation_energy_ref": 93.37785800002166, - "activation_energy_abs_error": 2.464349870395381, - "enthalpy_of_reaction_pred": 33.41977856436279, - "enthalpy_of_reaction_ref": 35.30693441364565, - "enthalpy_of_reaction_abs_error": 1.8871558492828626 - }, - "004316": { - "activation_energy_pred": 70.3864675895893, - "activation_energy_ref": 74.26524949856685, - "activation_energy_abs_error": 3.878781908977544, - "enthalpy_of_reaction_pred": 9.66110849333927, - "enthalpy_of_reaction_ref": 11.642162138276035, - "enthalpy_of_reaction_abs_error": 1.9810536449367646 - }, - "001664": { - "activation_energy_pred": 76.95106695042341, - "activation_energy_ref": 76.39980754745193, - "activation_energy_abs_error": 0.5512594029714819, - "enthalpy_of_reaction_pred": 59.205254613014404, - "enthalpy_of_reaction_ref": 60.88696198200341, - "enthalpy_of_reaction_abs_error": 1.6817073689890094 - }, - "009409": { - "activation_energy_pred": 93.14299470500555, - "activation_energy_ref": 95.02504351449898, - "activation_energy_abs_error": 1.8820488094934262, - "enthalpy_of_reaction_pred": 84.96821059525246, - "enthalpy_of_reaction_ref": 81.85197455532034, - "enthalpy_of_reaction_abs_error": 3.1162360399321187 - }, - "003133": { - "activation_energy_pred": 158.72142811430967, - "activation_energy_ref": 161.92492342120386, - "activation_energy_abs_error": 3.203495306894183, - "enthalpy_of_reaction_pred": 94.59553898897138, - "enthalpy_of_reaction_ref": 94.35971262553358, - "enthalpy_of_reaction_abs_error": 0.23582636343780905 - }, - "006441": { - "activation_energy_pred": 109.67272345584934, - "activation_energy_ref": 112.54156302739284, - "activation_energy_abs_error": 2.8688395715435036, - "enthalpy_of_reaction_pred": 43.56506848568097, - "enthalpy_of_reaction_ref": 40.96441485831747, - "enthalpy_of_reaction_abs_error": 2.6006536273634993 - }, - "010524": { - "activation_energy_pred": 43.598848585330416, - "activation_energy_ref": 43.24484061662224, - "activation_energy_abs_error": 0.3540079687081743, - "enthalpy_of_reaction_pred": 4.639133682125248, - "enthalpy_of_reaction_ref": 1.9945372842776123, - "enthalpy_of_reaction_abs_error": 2.6445963978476357 - }, - "007593": { - "activation_energy_pred": 70.73552861905773, - "activation_energy_ref": 73.19808282962185, - "activation_energy_abs_error": 2.4625542105641216, - "enthalpy_of_reaction_pred": 11.14743287692545, - "enthalpy_of_reaction_ref": 13.447760593902785, - "enthalpy_of_reaction_abs_error": 2.3003277169773355 - }, - "004772": { - "activation_energy_pred": 96.97140599606792, - "activation_energy_ref": 97.89313469760236, - "activation_energy_abs_error": 0.9217287015344482, - "enthalpy_of_reaction_pred": 24.299151665065438, - "enthalpy_of_reaction_ref": 25.199254896113416, - "enthalpy_of_reaction_abs_error": 0.9001032310479786 - }, - "001200": { - "activation_energy_pred": 69.64330539779621, - "activation_energy_ref": 71.68039004001184, - "activation_energy_abs_error": 2.037084642215632, - "enthalpy_of_reaction_pred": 60.488898398849415, - "enthalpy_of_reaction_ref": 58.16443435449037, - "enthalpy_of_reaction_abs_error": 2.324464044359047 - }, - "003557": { - "activation_energy_pred": 77.9982500388578, - "activation_energy_ref": 79.15816615283256, - "activation_energy_abs_error": 1.1599161139747594, - "enthalpy_of_reaction_pred": -0.9120626899239141, - "enthalpy_of_reaction_ref": 0.15906310366699472, - "enthalpy_of_reaction_abs_error": 1.0711257935909089 - }, - "006819": { - "activation_energy_pred": 73.34785632352578, - "activation_energy_ref": 89.17785660893423, - "activation_energy_abs_error": 15.83000028540846, - "enthalpy_of_reaction_pred": 4.729213947779499, - "enthalpy_of_reaction_ref": 4.3028483076777775, - "enthalpy_of_reaction_abs_error": 0.4263656401017215 - }, - "002485": { - "activation_energy_pred": 73.1451757257746, - "activation_energy_ref": 73.8516330444545, - "activation_energy_abs_error": 0.7064573186798953, - "enthalpy_of_reaction_pred": 33.44229863077635, - "enthalpy_of_reaction_ref": 31.03264035884058, - "enthalpy_of_reaction_abs_error": 2.4096582719357684 - }, - "010140": { - "activation_energy_pred": 67.49263905486441, - "activation_energy_ref": 69.80461011163425, - "activation_energy_abs_error": 2.311971056769835, - "enthalpy_of_reaction_pred": 48.95862439283519, - "enthalpy_of_reaction_ref": 47.91243362450041, - "enthalpy_of_reaction_abs_error": 1.0461907683347818 - }, - "008983": { - "activation_energy_pred": 92.69259337664698, - "activation_energy_ref": 91.67993407938047, - "activation_energy_abs_error": 1.0126592972665094, - "enthalpy_of_reaction_pred": 88.12101989379153, - "enthalpy_of_reaction_ref": 88.35099324103794, - "enthalpy_of_reaction_abs_error": 0.22997334724641405 - }, - "006025": { - "activation_energy_pred": 89.66364444341161, - "activation_energy_ref": 96.73960597376572, - "activation_energy_abs_error": 7.075961530354107, - "enthalpy_of_reaction_pred": 81.12853927098331, - "enthalpy_of_reaction_ref": 86.57364871224854, - "enthalpy_of_reaction_abs_error": 5.445109441265231 - }, - "009851": { - "activation_energy_pred": 70.19504702501581, - "activation_energy_ref": 72.59890266924049, - "activation_energy_abs_error": 2.4038556442246772, - "enthalpy_of_reaction_pred": 14.300242175464518, - "enthalpy_of_reaction_ref": 13.400629237527028, - "enthalpy_of_reaction_abs_error": 0.8996129379374906 - }, - "011092": { - "activation_energy_pred": 123.65768470143666, - "activation_energy_ref": 128.21165932371514, - "activation_energy_abs_error": 4.553974622278474, - "enthalpy_of_reaction_pred": 88.95426235123887, - "enthalpy_of_reaction_ref": 92.00218503191718, - "enthalpy_of_reaction_abs_error": 3.0479226806783117 - }, - "003765": { - "activation_energy_pred": 111.46306873607682, - "activation_energy_ref": 118.16164403417497, - "activation_energy_abs_error": 6.698575298098149, - "enthalpy_of_reaction_pred": 45.46801409803447, - "enthalpy_of_reaction_ref": 44.48455017074593, - "enthalpy_of_reaction_abs_error": 0.9834639272885397 - }, - "010372": { - "activation_energy_pred": 71.95161220565205, - "activation_energy_ref": 71.72579160385067, - "activation_energy_abs_error": 0.22582060180138797, - "enthalpy_of_reaction_pred": 68.93392330562347, - "enthalpy_of_reaction_ref": 67.13913319614949, - "enthalpy_of_reaction_abs_error": 1.794790109473979 - }, - "006217": { - "activation_energy_pred": 68.9114032392099, - "activation_energy_ref": 69.23994416330243, - "activation_energy_abs_error": 0.3285409240925219, - "enthalpy_of_reaction_pred": -7.431621917930897, - "enthalpy_of_reaction_ref": -6.270102610520553, - "enthalpy_of_reaction_abs_error": 1.1615193074103445 - }, - "005492": { - "activation_energy_pred": 68.95644337203703, - "activation_energy_ref": 70.3938742421742, - "activation_energy_abs_error": 1.4374308701371774, - "enthalpy_of_reaction_pred": 53.63153817455168, - "enthalpy_of_reaction_ref": 51.463649417390116, - "enthalpy_of_reaction_abs_error": 2.1678887571615633 - }, - "004540": { - "activation_energy_pred": 98.67167101061204, - "activation_energy_ref": 99.44756873039296, - "activation_energy_abs_error": 0.7758977197809145, - "enthalpy_of_reaction_pred": 13.951181145966984, - "enthalpy_of_reaction_ref": 13.505325863690814, - "enthalpy_of_reaction_abs_error": 0.44585528227617033 - }, - "001032": { - "activation_energy_pred": 118.41050922602881, - "activation_energy_ref": 120.91933522054751, - "activation_energy_abs_error": 2.508825994518702, - "enthalpy_of_reaction_pred": 91.47650979005266, - "enthalpy_of_reaction_ref": 92.60040761290293, - "enthalpy_of_reaction_abs_error": 1.1238978228502674 - }, - "008510": { - "activation_energy_pred": 80.59931771017727, - "activation_energy_ref": 79.25604978337651, - "activation_energy_abs_error": 1.3432679268007632, - "enthalpy_of_reaction_pred": 0.5855217268690467, - "enthalpy_of_reaction_ref": -1.8063781360688154, - "enthalpy_of_reaction_abs_error": 2.391899862937862 - }, - "002816": { - "activation_energy_pred": 91.510289889673, - "activation_energy_ref": 104.9283164718945, - "activation_energy_abs_error": 13.4180265822215, - "enthalpy_of_reaction_pred": 6.159238165331772, - "enthalpy_of_reaction_ref": 4.708244325127453, - "enthalpy_of_reaction_abs_error": 1.450993840204319 - }, - "007558": { - "activation_energy_pred": 54.66746122977929, - "activation_energy_ref": 55.69760942374705, - "activation_energy_abs_error": 1.0301481939677615, - "enthalpy_of_reaction_pred": 30.402089664363302, - "enthalpy_of_reaction_ref": 27.95581135712564, - "enthalpy_of_reaction_abs_error": 2.4462783072376624 - }, - "005801": { - "activation_energy_pred": 79.65347492057481, - "activation_energy_ref": 82.13604563652189, - "activation_energy_abs_error": 2.4825707159470767, - "enthalpy_of_reaction_pred": 68.87762313956046, - "enthalpy_of_reaction_ref": 67.83170063083526, - "enthalpy_of_reaction_abs_error": 1.045922508725198 - }, - "002218": { - "activation_energy_pred": 123.19602333987132, - "activation_energy_ref": 127.97997310801293, - "activation_energy_abs_error": 4.7839497681416105, - "enthalpy_of_reaction_pred": 66.4567159996077, - "enthalpy_of_reaction_ref": 60.78686468640808, - "enthalpy_of_reaction_abs_error": 5.669851313199615 - }, - "008722": { - "activation_energy_pred": 63.93446856082301, - "activation_energy_ref": 64.37620707493625, - "activation_energy_abs_error": 0.44173851411323994, - "enthalpy_of_reaction_pred": 23.893790469533997, - "enthalpy_of_reaction_ref": 26.2984097377921, - "enthalpy_of_reaction_abs_error": 2.4046192682581022 - }, - "005459": { - "activation_energy_pred": 121.608358657395, - "activation_energy_ref": 124.80625313299242, - "activation_energy_abs_error": 3.1978944755974226, - "enthalpy_of_reaction_pred": 80.50923744449392, - "enthalpy_of_reaction_ref": 79.74188058983418, - "enthalpy_of_reaction_abs_error": 0.767356854659738 - }, - "000917": { - "activation_energy_pred": 87.16391707101138, - "activation_energy_ref": 88.5153295576456, - "activation_energy_abs_error": 1.3514124866342172, - "enthalpy_of_reaction_pred": 85.32853165795677, - "enthalpy_of_reaction_ref": 80.03695912810508, - "enthalpy_of_reaction_abs_error": 5.291572529851692 - }, - "008346": { - "activation_energy_pred": 77.96446993926656, - "activation_energy_ref": 76.1787378504232, - "activation_energy_abs_error": 1.7857320888433605, - "enthalpy_of_reaction_pred": -11.41767367394641, - "enthalpy_of_reaction_ref": -12.980498419579817, - "enthalpy_of_reaction_abs_error": 1.5628247456334066 - }, - "009294": { - "activation_energy_pred": 107.75851781028905, - "activation_energy_ref": 110.63549026846886, - "activation_energy_abs_error": 2.8769724581798073, - "enthalpy_of_reaction_pred": 58.957533882407006, - "enthalpy_of_reaction_ref": 60.36782473089988, - "enthalpy_of_reaction_abs_error": 1.4102908484928776 - }, - "008174": { - "activation_energy_pred": 80.86955850716913, - "activation_energy_ref": 92.98178269414348, - "activation_energy_abs_error": 12.112224186974345, - "enthalpy_of_reaction_pred": 39.47767643080442, - "enthalpy_of_reaction_ref": 37.127048668888165, - "enthalpy_of_reaction_abs_error": 2.3506277619162574 - }, - "007900": { - "activation_energy_pred": 74.0684984489053, - "activation_energy_ref": 77.08068140628166, - "activation_energy_abs_error": 3.0121829573763534, - "enthalpy_of_reaction_pred": 68.70872264142963, - "enthalpy_of_reaction_ref": 71.7930886039394, - "enthalpy_of_reaction_abs_error": 3.0843659625097644 - }, - "011865": { - "activation_energy_pred": 91.2062689930608, - "activation_energy_ref": 93.53300845681224, - "activation_energy_abs_error": 2.326739463751437, - "enthalpy_of_reaction_pred": 39.16239550098544, - "enthalpy_of_reaction_ref": 38.51144232414663, - "enthalpy_of_reaction_abs_error": 0.6509531768388115 - }, - "008948": { - "activation_energy_pred": 108.25395927150385, - "activation_energy_ref": 94.98633521748707, - "activation_energy_abs_error": 13.267624054016778, - "enthalpy_of_reaction_pred": 77.71674920865917, - "enthalpy_of_reaction_ref": 76.56067373685073, - "enthalpy_of_reaction_abs_error": 1.1560754718084354 - }, - "011059": { - "activation_energy_pred": 41.97740380320465, - "activation_energy_ref": 45.449964738916606, - "activation_energy_abs_error": 3.472560935711954, - "enthalpy_of_reaction_pred": -25.177434255369008, - "enthalpy_of_reaction_ref": -26.228316367371008, - "enthalpy_of_reaction_abs_error": 1.0508821120020002 - }, - "000319": { - "activation_energy_pred": 81.65776083181845, - "activation_energy_ref": 83.665242117655, - "activation_energy_abs_error": 2.0074812858365476, - "enthalpy_of_reaction_pred": 39.00475503603229, - "enthalpy_of_reaction_ref": 41.85545593948336, - "enthalpy_of_reaction_abs_error": 2.85070090345107 - }, - "001831": { - "activation_energy_pred": 77.49154854446533, - "activation_energy_ref": 79.7779834048415, - "activation_energy_abs_error": 2.2864348603761755, - "enthalpy_of_reaction_pred": 70.07118665971211, - "enthalpy_of_reaction_ref": 70.29399331184686, - "enthalpy_of_reaction_abs_error": 0.22280665213475004 - }, - "009260": { - "activation_energy_pred": 91.00358839528053, - "activation_energy_ref": 93.01206460600952, - "activation_energy_abs_error": 2.008476210728986, - "enthalpy_of_reaction_pred": 13.061638522456633, - "enthalpy_of_reaction_ref": 13.829814640397672, - "enthalpy_of_reaction_abs_error": 0.7681761179410387 - }, - "002688": { - "activation_energy_pred": 77.72800924186595, - "activation_energy_ref": 76.38529250083957, - "activation_energy_abs_error": 1.3427167410263792, - "enthalpy_of_reaction_pred": 26.686278705397854, - "enthalpy_of_reaction_ref": 32.67723457302782, - "enthalpy_of_reaction_abs_error": 5.990955867629964 - }, - "006228": { - "activation_energy_pred": 84.66418969861115, - "activation_energy_ref": 86.84622344380477, - "activation_energy_abs_error": 2.182033745193621, - "enthalpy_of_reaction_pred": 5.2471754754078574, - "enthalpy_of_reaction_ref": 5.967308843508363, - "enthalpy_of_reaction_abs_error": 0.7201333681005053 - }, - "008180": { - "activation_energy_pred": 64.92535148319439, - "activation_energy_ref": 68.55345189859509, - "activation_energy_abs_error": 3.628100415400695, - "enthalpy_of_reaction_pred": 32.06857457928709, - "enthalpy_of_reaction_ref": 31.323648117802804, - "enthalpy_of_reaction_abs_error": 0.7449264614842832 - }, - "003568": { - "activation_energy_pred": 110.30328531554551, - "activation_energy_ref": 122.46677566040307, - "activation_energy_abs_error": 12.163490344857564, - "enthalpy_of_reaction_pred": 47.24709934502607, - "enthalpy_of_reaction_ref": 48.02561210768181, - "enthalpy_of_reaction_abs_error": 0.7785127626557369 - }, - "010943": { - "activation_energy_pred": 86.70225570944604, - "activation_energy_ref": 88.48192804533755, - "activation_energy_abs_error": 1.7796723358915187, - "enthalpy_of_reaction_pred": 36.34738719870802, - "enthalpy_of_reaction_ref": 36.56446573822177, - "enthalpy_of_reaction_abs_error": 0.21707853951375 - }, - "006826": { - "activation_energy_pred": 84.33764873552718, - "activation_energy_ref": 90.73803160016541, - "activation_energy_abs_error": 6.400382864638232, - "enthalpy_of_reaction_pred": -39.950597825605655, - "enthalpy_of_reaction_ref": -37.934509695565794, - "enthalpy_of_reaction_abs_error": 2.0160881300398614 - }, - "011891": { - "activation_energy_pred": 51.81867282788153, - "activation_energy_ref": 56.09222614663304, - "activation_energy_abs_error": 4.27355331875151, - "enthalpy_of_reaction_pred": 14.683083304553293, - "enthalpy_of_reaction_ref": 16.32768051844323, - "enthalpy_of_reaction_abs_error": 1.6445972138899378 - }, - "009052": { - "activation_energy_pred": 75.28458203549962, - "activation_energy_ref": 89.29064873448806, - "activation_energy_abs_error": 14.006066698988434, - "enthalpy_of_reaction_pred": -10.787111814250238, - "enthalpy_of_reaction_ref": -9.686335786536802, - "enthalpy_of_reaction_abs_error": 1.1007760277134366 - }, - "009436": { - "activation_energy_pred": 94.60679902217817, - "activation_energy_ref": 99.64426056377124, - "activation_energy_abs_error": 5.037461541593075, - "enthalpy_of_reaction_pred": -23.465909207588993, - "enthalpy_of_reaction_ref": -23.134254450094886, - "enthalpy_of_reaction_abs_error": 0.3316547574941069 - }, - "003930": { - "activation_energy_pred": 114.3568972707726, - "activation_energy_ref": 116.92045280477032, - "activation_energy_abs_error": 2.5635555339977145, - "enthalpy_of_reaction_pred": 17.047690278443042, - "enthalpy_of_reaction_ref": 16.36307544002193, - "enthalpy_of_reaction_abs_error": 0.6846148384211119 - }, - "004329": { - "activation_energy_pred": 85.19341125941719, - "activation_energy_ref": 85.50128049199702, - "activation_energy_abs_error": 0.3078692325798329, - "enthalpy_of_reaction_pred": 28.4991440520389, - "enthalpy_of_reaction_ref": 26.92594817985082, - "enthalpy_of_reaction_abs_error": 1.57319587218808 - }, - "000789": { - "activation_energy_pred": 68.82132297352655, - "activation_energy_ref": 69.99685886444058, - "activation_energy_abs_error": 1.175535890914034, - "enthalpy_of_reaction_pred": 58.48461248763488, - "enthalpy_of_reaction_ref": 49.73658947995864, - "enthalpy_of_reaction_abs_error": 8.748023007676238 - }, - "004927": { - "activation_energy_pred": 78.09959033774794, - "activation_energy_ref": 82.69923518056748, - "activation_energy_abs_error": 4.5996448428195436, - "enthalpy_of_reaction_pred": 15.719006359780906, - "enthalpy_of_reaction_ref": 16.25564249616582, - "enthalpy_of_reaction_abs_error": 0.5366361363849137 - }, - "001469": { - "activation_energy_pred": 94.10009752775659, - "activation_energy_ref": 96.9228137586033, - "activation_energy_abs_error": 2.8227162308467086, - "enthalpy_of_reaction_pred": 73.02131536047091, - "enthalpy_of_reaction_ref": 55.679273534798995, - "enthalpy_of_reaction_abs_error": 17.342041825671913 - }, - "009604": { - "activation_energy_pred": 94.67435922144796, - "activation_energy_ref": 98.98218851964339, - "activation_energy_abs_error": 4.307829298195429, - "enthalpy_of_reaction_pred": 76.63578602060443, - "enthalpy_of_reaction_ref": 78.03416676874622, - "enthalpy_of_reaction_abs_error": 1.3983807481417898 - }, - "010729": { - "activation_energy_pred": 100.79981728713028, - "activation_energy_ref": 101.35780030817841, - "activation_energy_abs_error": 0.5579830210481305, - "enthalpy_of_reaction_pred": 4.368892885104287, - "enthalpy_of_reaction_ref": 3.0885608557146043, - "enthalpy_of_reaction_abs_error": 1.2803320293896832 - }, - "005034": { - "activation_energy_pred": 77.08618734893389, - "activation_energy_ref": 75.60419207948144, - "activation_energy_abs_error": 1.4819952694524545, - "enthalpy_of_reaction_pred": 23.218188476981595, - "enthalpy_of_reaction_ref": 21.213464523811126, - "enthalpy_of_reaction_abs_error": 2.004723953170469 - }, - "005808": { - "activation_energy_pred": 79.93497575083165, - "activation_energy_ref": 81.24992592367926, - "activation_energy_abs_error": 1.3149501728476025, - "enthalpy_of_reaction_pred": 50.92913020440028, - "enthalpy_of_reaction_ref": 49.645952014805516, - "enthalpy_of_reaction_abs_error": 1.2831781895947643 - }, - "001494": { - "activation_energy_pred": 117.54348666896112, - "activation_energy_ref": 119.36236096677021, - "activation_energy_abs_error": 1.8188742978090886, - "enthalpy_of_reaction_pred": 17.802112503472017, - "enthalpy_of_reaction_ref": 19.005593541718554, - "enthalpy_of_reaction_abs_error": 1.2034810382465366 - }, - "000546": { - "activation_energy_pred": 83.59448654373409, - "activation_energy_ref": 85.52401459467364, - "activation_energy_abs_error": 1.9295280509395525, - "enthalpy_of_reaction_pred": 56.390246310736984, - "enthalpy_of_reaction_ref": 48.805301762302406, - "enthalpy_of_reaction_abs_error": 7.584944548434578 - }, - "002211": { - "activation_energy_pred": 64.81275115109747, - "activation_energy_ref": 68.32257617410505, - "activation_energy_abs_error": 3.509825023007579, - "enthalpy_of_reaction_pred": 41.301801810681354, - "enthalpy_of_reaction_ref": 38.98925525415689, - "enthalpy_of_reaction_abs_error": 2.3125465565244667 - }, - "007763": { - "activation_energy_pred": 99.42609323564102, - "activation_energy_ref": 101.92024204926565, - "activation_energy_abs_error": 2.4941488136246335, - "enthalpy_of_reaction_pred": 91.13870879379101, - "enthalpy_of_reaction_ref": 86.5167833037849, - "enthalpy_of_reaction_abs_error": 4.621925490006106 - }, - "011606": { - "activation_energy_pred": 67.40255878918106, - "activation_energy_ref": 68.00807088444708, - "activation_energy_abs_error": 0.6055120952660218, - "enthalpy_of_reaction_pred": 64.92535148319439, - "enthalpy_of_reaction_ref": 63.183608859661035, - "enthalpy_of_reaction_abs_error": 1.741742623533355 - }, - "008519": { - "activation_energy_pred": 60.3762980667525, - "activation_energy_ref": 60.639757771306904, - "activation_energy_abs_error": 0.2634597045544069, - "enthalpy_of_reaction_pred": 34.86106281512184, - "enthalpy_of_reaction_ref": 33.71722625489929, - "enthalpy_of_reaction_abs_error": 1.143836560222553 - }, - "002023": { - "activation_energy_pred": 90.89098806318361, - "activation_energy_ref": 91.28011091056396, - "activation_energy_abs_error": 0.3891228473803494, - "enthalpy_of_reaction_pred": 27.046599768073065, - "enthalpy_of_reaction_ref": 27.044349675095873, - "enthalpy_of_reaction_abs_error": 0.002250092977192253 - }, - "007551": { - "activation_energy_pred": 97.4668474572536, - "activation_energy_ref": 105.06176539280568, - "activation_energy_abs_error": 7.5949179355520755, - "enthalpy_of_reaction_pred": -2.477207305986667, - "enthalpy_of_reaction_ref": -3.078661517618457, - "enthalpy_of_reaction_abs_error": 0.6014542116317898 - }, - "006483": { - "activation_energy_pred": 87.2202172370744, - "activation_energy_ref": 87.25989631097764, - "activation_energy_abs_error": 0.03967907390324399, - "enthalpy_of_reaction_pred": 63.731787963042734, - "enthalpy_of_reaction_ref": 60.33199438045267, - "enthalpy_of_reaction_abs_error": 3.399793582590064 - }, - "011434": { - "activation_energy_pred": 94.06631742813624, - "activation_energy_ref": 98.80716471304186, - "activation_energy_abs_error": 4.7408472849056125, - "enthalpy_of_reaction_pred": 24.997273724031402, - "enthalpy_of_reaction_ref": 26.12319435257814, - "enthalpy_of_reaction_abs_error": 1.1259206285467371 - }, - "005206": { - "activation_energy_pred": 106.68881465545564, - "activation_energy_ref": 111.59156046787393, - "activation_energy_abs_error": 4.9027458124182886, - "enthalpy_of_reaction_pred": 67.3462586231326, - "enthalpy_of_reaction_ref": 67.96715839777607, - "enthalpy_of_reaction_abs_error": 0.6208997746434761 - }, - "000774": { - "activation_energy_pred": 88.28992039192235, - "activation_energy_ref": 93.34538639400853, - "activation_energy_abs_error": 5.0554660020861775, - "enthalpy_of_reaction_pred": 48.114121902151965, - "enthalpy_of_reaction_ref": 50.67998442769749, - "enthalpy_of_reaction_abs_error": 2.5658625255455263 - }, - "002447": { - "activation_energy_pred": 95.69902224343969, - "activation_energy_ref": 106.08637399424333, - "activation_energy_abs_error": 10.387351750803646, - "enthalpy_of_reaction_pred": 43.44120812037727, - "enthalpy_of_reaction_ref": 41.11609192471951, - "enthalpy_of_reaction_abs_error": 2.325116195657756 - }, - "003595": { - "activation_energy_pred": 76.95106695045251, - "activation_energy_ref": 78.40463567301049, - "activation_energy_abs_error": 1.453568722557975, - "enthalpy_of_reaction_pred": 18.44393439637497, - "enthalpy_of_reaction_ref": 19.237856375897536, - "enthalpy_of_reaction_abs_error": 0.7939219795225654 - }, - "007909": { - "activation_energy_pred": 95.48508161248174, - "activation_energy_ref": 99.93379976239521, - "activation_energy_abs_error": 4.448718149913475, - "enthalpy_of_reaction_pred": 12.43107666276046, - "enthalpy_of_reaction_ref": 8.521780152892461, - "enthalpy_of_reaction_abs_error": 3.9092965098679997 - }, - "009893": { - "activation_energy_pred": 93.2330749706598, - "activation_energy_ref": 108.03556280201883, - "activation_energy_abs_error": 14.80248783135903, - "enthalpy_of_reaction_pred": 86.11673398254788, - "enthalpy_of_reaction_ref": 66.13972280151211, - "enthalpy_of_reaction_abs_error": 19.977011181035778 - }, - "011050": { - "activation_energy_pred": 120.14455434022238, - "activation_energy_ref": 131.42245161585743, - "activation_energy_abs_error": 11.277897275635041, - "enthalpy_of_reaction_pred": 72.69477439741604, - "enthalpy_of_reaction_ref": 72.77894171964726, - "enthalpy_of_reaction_abs_error": 0.0841673222312238 - }, - "010182": { - "activation_energy_pred": 80.62183777656173, - "activation_energy_ref": 85.00804250122746, - "activation_energy_abs_error": 4.386204724665731, - "enthalpy_of_reaction_pred": 39.38759616512107, - "enthalpy_of_reaction_ref": 38.851724698004546, - "enthalpy_of_reaction_abs_error": 0.5358714671165217 - }, - "008941": { - "activation_energy_pred": 92.64755324379075, - "activation_energy_ref": 92.56827699547284, - "activation_energy_abs_error": 0.07927624831791036, - "enthalpy_of_reaction_pred": 78.6175518653763, - "enthalpy_of_reaction_ref": 71.95008205596241, - "enthalpy_of_reaction_abs_error": 6.667469809413888 - }, - "007135": { - "activation_energy_pred": 80.41915717878146, - "activation_energy_ref": 76.66521925863344, - "activation_energy_abs_error": 3.7539379201480187, - "enthalpy_of_reaction_pred": 35.44658454196178, - "enthalpy_of_reaction_ref": 41.15302832328598, - "enthalpy_of_reaction_abs_error": 5.706443781324197 - }, - "005662": { - "activation_energy_pred": 85.76767295307945, - "activation_energy_ref": 87.45736286760075, - "activation_energy_abs_error": 1.6896899145212956, - "enthalpy_of_reaction_pred": 74.51889977729297, - "enthalpy_of_reaction_ref": 75.83253323056852, - "enthalpy_of_reaction_abs_error": 1.3136334532755427 - }, - "000310": { - "activation_energy_pred": 84.56284939972102, - "activation_energy_ref": 87.65202408042387, - "activation_energy_abs_error": 3.089174680702854, - "enthalpy_of_reaction_pred": 7.2852414862427395, - "enthalpy_of_reaction_ref": 8.322553118516225, - "enthalpy_of_reaction_abs_error": 1.0373116322734859 - }, - "004582": { - "activation_energy_pred": 49.138784924172796, - "activation_energy_ref": 51.65049518828164, - "activation_energy_abs_error": 2.5117102641088422, - "enthalpy_of_reaction_pred": 39.736657194647705, - "enthalpy_of_reaction_ref": 44.341596928949, - "enthalpy_of_reaction_abs_error": 4.604939734301297 - }, - "005450": { - "activation_energy_pred": 131.7423885455064, - "activation_energy_ref": 132.55847439478384, - "activation_energy_abs_error": 0.8160858492774423, - "enthalpy_of_reaction_pred": 66.0288347376918, - "enthalpy_of_reaction_ref": 63.81595201606979, - "enthalpy_of_reaction_abs_error": 2.212882721622009 - }, - "000122": { - "activation_energy_pred": 68.84384303994011, - "activation_energy_ref": 72.61922713561216, - "activation_energy_abs_error": 3.7753840956720524, - "enthalpy_of_reaction_pred": 8.309904508234467, - "enthalpy_of_reaction_ref": 10.02591340453364, - "enthalpy_of_reaction_abs_error": 1.7160088962991722 - }, - "002675": { - "activation_energy_pred": 74.32747921271948, - "activation_energy_ref": 76.23253379637026, - "activation_energy_abs_error": 1.9050545836507808, - "enthalpy_of_reaction_pred": 21.42784319675411, - "enthalpy_of_reaction_ref": 21.65371379678254, - "enthalpy_of_reaction_abs_error": 0.22587060002842918 - }, - "011262": { - "activation_energy_pred": 69.29424436829868, - "activation_energy_ref": 71.9206874424417, - "activation_energy_abs_error": 2.626443074143026, - "enthalpy_of_reaction_pred": 11.665394404524704, - "enthalpy_of_reaction_ref": 13.122612618491985, - "enthalpy_of_reaction_abs_error": 1.4572182139672805 - }, - "007307": { - "activation_energy_pred": 66.68191666380153, - "activation_energy_ref": 61.595480895164656, - "activation_energy_abs_error": 5.086435768636875, - "enthalpy_of_reaction_pred": 36.79778852706659, - "enthalpy_of_reaction_ref": 32.68045043348684, - "enthalpy_of_reaction_abs_error": 4.117338093579747 - }, - "011898": { - "activation_energy_pred": 104.11026705056429, - "activation_energy_ref": 109.5636048540182, - "activation_energy_abs_error": 5.4533378034539055, - "enthalpy_of_reaction_pred": 80.03631604969269, - "enthalpy_of_reaction_ref": 79.70145894106827, - "enthalpy_of_reaction_abs_error": 0.3348571086244192 - }, - "003561": { - "activation_energy_pred": 88.28992039192235, - "activation_energy_ref": 92.47480199532583, - "activation_energy_abs_error": 4.184881603403483, - "enthalpy_of_reaction_pred": 9.469687928794883, - "enthalpy_of_reaction_ref": 10.425961535482202, - "enthalpy_of_reaction_abs_error": 0.9562736066873185 - }, - "008189": { - "activation_energy_pred": 75.89262382878223, - "activation_energy_ref": 78.04275185105507, - "activation_energy_abs_error": 2.1501280222728383, - "enthalpy_of_reaction_pred": -5.855217268690467, - "enthalpy_of_reaction_ref": -5.845072198746493, - "enthalpy_of_reaction_abs_error": 0.010145069943973795 - }, - "006013": { - "activation_energy_pred": 56.48032657642034, - "activation_energy_ref": 57.61455284259864, - "activation_energy_abs_error": 1.1342262661783025, - "enthalpy_of_reaction_pred": 34.207980888983, - "enthalpy_of_reaction_ref": 32.30548278847709, - "enthalpy_of_reaction_abs_error": 1.902498100505909 - }, - "009867": { - "activation_energy_pred": 98.99821197366691, - "activation_energy_ref": 105.18734559623408, - "activation_energy_abs_error": 6.189133622567169, - "enthalpy_of_reaction_pred": 30.28948933223728, - "enthalpy_of_reaction_ref": 30.115490491938544, - "enthalpy_of_reaction_abs_error": 0.17399884029873647 - }, - "010176": { - "activation_energy_pred": 68.44974187761545, - "activation_energy_ref": 68.46557597705396, - "activation_energy_abs_error": 0.01583409943850711, - "enthalpy_of_reaction_pred": 53.48515774283442, - "enthalpy_of_reaction_ref": 52.4901777584455, - "enthalpy_of_reaction_abs_error": 0.9949799843889195 - }, - "004744": { - "activation_energy_pred": 56.14252558015869, - "activation_energy_ref": 44.61458525195485, - "activation_energy_abs_error": 11.52794032820384, - "enthalpy_of_reaction_pred": 24.028910868044477, - "enthalpy_of_reaction_ref": 26.600194406782975, - "enthalpy_of_reaction_abs_error": 2.5712835387384985 - }, - "005696": { - "activation_energy_pred": 90.57570713333553, - "activation_energy_ref": 94.11795343982521, - "activation_energy_abs_error": 3.5422463064896874, - "enthalpy_of_reaction_pred": 73.32533625711221, - "enthalpy_of_reaction_ref": 73.6869120018091, - "enthalpy_of_reaction_abs_error": 0.3615757446968928 - }, - "001236": { - "activation_energy_pred": 123.00460277532693, - "activation_energy_ref": 126.61077108007157, - "activation_energy_abs_error": 3.6061683047446422, - "enthalpy_of_reaction_pred": 38.35167310992256, - "enthalpy_of_reaction_ref": 35.36320023686858, - "enthalpy_of_reaction_abs_error": 2.988472873053979 - }, - "004576": { - "activation_energy_pred": 44.57847147452412, - "activation_energy_ref": 48.3821837483556, - "activation_energy_abs_error": 3.8037122738314793, - "enthalpy_of_reaction_pred": -14.818203703063773, - "enthalpy_of_reaction_ref": -12.899456389743136, - "enthalpy_of_reaction_abs_error": 1.9187473133206367 - }, - "001838": { - "activation_energy_pred": 68.40470174478833, - "activation_energy_ref": 69.04292332666228, - "activation_energy_abs_error": 0.6382215818739496, - "enthalpy_of_reaction_pred": 30.80745085986564, - "enthalpy_of_reaction_ref": 30.284046119311824, - "enthalpy_of_reaction_abs_error": 0.5234047405538149 - }, - "001004": { - "activation_energy_pred": 101.22769854907528, - "activation_energy_ref": 103.33281947570504, - "activation_energy_abs_error": 2.105120926629752, - "enthalpy_of_reaction_pred": 6.485779128386639, - "enthalpy_of_reaction_ref": 7.818566957605071, - "enthalpy_of_reaction_abs_error": 1.3327878292184323 - }, - "002681": { - "activation_energy_pred": 66.85081716193235, - "activation_energy_ref": 69.01696332340362, - "activation_energy_abs_error": 2.1661461614712607, - "enthalpy_of_reaction_pred": -3.974791722779628, - "enthalpy_of_reaction_ref": -4.021854658261873, - "enthalpy_of_reaction_abs_error": 0.04706293548224494 - }, - "009269": { - "activation_energy_pred": 52.325374322303105, - "activation_energy_ref": 54.36839505904936, - "activation_energy_abs_error": 2.043020736746257, - "enthalpy_of_reaction_pred": -27.49700109643163, - "enthalpy_of_reaction_ref": -26.241855385829695, - "enthalpy_of_reaction_abs_error": 1.255145710601937 - }, - "003753": { - "activation_energy_pred": 63.2588665682415, - "activation_energy_ref": 64.4178777813504, - "activation_energy_abs_error": 1.1590112131088972, - "enthalpy_of_reaction_pred": 53.58649804169545, - "enthalpy_of_reaction_ref": 56.16587216188782, - "enthalpy_of_reaction_abs_error": 2.5793741201923694 - }, - "011296": { - "activation_energy_pred": 128.6796595126798, - "activation_energy_ref": 131.63707854790846, - "activation_energy_abs_error": 2.957419035228668, - "enthalpy_of_reaction_pred": 95.86792274159961, - "enthalpy_of_reaction_ref": 95.07083576574223, - "enthalpy_of_reaction_abs_error": 0.7970869758573826 - }, - "006221": { - "activation_energy_pred": 74.51889977729297, - "activation_energy_ref": 75.8117260839208, - "activation_energy_abs_error": 1.2928263066278305, - "enthalpy_of_reaction_pred": 29.9742084024183, - "enthalpy_of_reaction_ref": 30.4938119238941, - "enthalpy_of_reaction_abs_error": 0.5196035214758012 - }, - "010344": { - "activation_energy_pred": 49.071224724903004, - "activation_energy_ref": 51.491902089182986, - "activation_energy_abs_error": 2.4206773642799817, - "enthalpy_of_reaction_pred": 23.98387073521735, - "enthalpy_of_reaction_ref": 26.432604955742136, - "enthalpy_of_reaction_abs_error": 2.448734220524784 - }, - "004112": { - "activation_energy_pred": 49.37524562154431, - "activation_energy_ref": 50.490259957150556, - "activation_energy_abs_error": 1.1150143356062472, - "enthalpy_of_reaction_pred": -3.7495910586148966, - "enthalpy_of_reaction_ref": -4.654473228525603, - "enthalpy_of_reaction_abs_error": 0.9048821699107066 - }, - "001460": { - "activation_energy_pred": 115.39282032602932, - "activation_energy_ref": 118.73779403298977, - "activation_energy_abs_error": 3.3449737069604453, - "enthalpy_of_reaction_pred": 83.63952667659032, - "enthalpy_of_reaction_ref": 84.8770914444176, - "enthalpy_of_reaction_abs_error": 1.2375647678272799 - }, - "003337": { - "activation_energy_pred": 30.762410727038514, - "activation_energy_ref": 37.79571583736106, - "activation_energy_abs_error": 7.033305110322544, - "enthalpy_of_reaction_pred": -64.44117005521548, - "enthalpy_of_reaction_ref": -61.40702951588901, - "enthalpy_of_reaction_abs_error": 3.034140539326472 - }, - "007797": { - "activation_energy_pred": 91.16122886023368, - "activation_energy_ref": 93.11741076712497, - "activation_energy_abs_error": 1.9561819068912882, - "enthalpy_of_reaction_pred": 48.08034180250252, - "enthalpy_of_reaction_ref": 49.215335639426485, - "enthalpy_of_reaction_abs_error": 1.134993836923968 - }, - "010720": { - "activation_energy_pred": 67.85296011753962, - "activation_energy_ref": 70.84228709936724, - "activation_energy_abs_error": 2.9893269818276167, - "enthalpy_of_reaction_pred": 8.535105172428302, - "enthalpy_of_reaction_ref": 9.452033734909492, - "enthalpy_of_reaction_abs_error": 0.9169285624811891 - }, - "006645": { - "activation_energy_pred": 62.53822444289108, - "activation_energy_ref": 65.88477970499662, - "activation_energy_abs_error": 3.3465552621055394, - "enthalpy_of_reaction_pred": 5.990337667200947, - "enthalpy_of_reaction_ref": 7.965376997977728, - "enthalpy_of_reaction_abs_error": 1.9750393307767808 - }, - "003105": { - "activation_energy_pred": 107.9724584412761, - "activation_energy_ref": 113.20899337471928, - "activation_energy_abs_error": 5.236534933443181, - "enthalpy_of_reaction_pred": 63.23634650185704, - "enthalpy_of_reaction_ref": 59.138830402633175, - "enthalpy_of_reaction_abs_error": 4.097516099223867 - }, - "010512": { - "activation_energy_pred": 73.50549678844982, - "activation_energy_ref": 75.70371037212317, - "activation_energy_abs_error": 2.1982135836733505, - "enthalpy_of_reaction_pred": 6.620899526897119, - "enthalpy_of_reaction_ref": 8.028512292628875, - "enthalpy_of_reaction_abs_error": 1.4076127657317556 - }, - "003939": { - "activation_energy_pred": 86.94997644005343, - "activation_energy_ref": 88.72228424542118, - "activation_energy_abs_error": 1.7723078053677455, - "enthalpy_of_reaction_pred": 53.35003734435304, - "enthalpy_of_reaction_ref": 54.78962822287576, - "enthalpy_of_reaction_abs_error": 1.439590878522722 - }, - "006477": { - "activation_energy_pred": 45.33289369952399, - "activation_energy_ref": 46.885446009313455, - "activation_energy_abs_error": 1.552552309789462, - "enthalpy_of_reaction_pred": 10.156549954554066, - "enthalpy_of_reaction_ref": 11.650219673407264, - "enthalpy_of_reaction_abs_error": 1.493669718853198 - }, - "004320": { - "activation_energy_pred": 76.23042482504388, - "activation_energy_ref": 79.04013651964488, - "activation_energy_abs_error": 2.809711694600992, - "enthalpy_of_reaction_pred": 0.9458427895733621, - "enthalpy_of_reaction_ref": 0.8248186283162795, - "enthalpy_of_reaction_abs_error": 0.1210241612570826 - }, - "001652": { - "activation_energy_pred": 52.96719621523516, - "activation_energy_ref": 81.76534273402649, - "activation_energy_abs_error": 28.798146518791327, - "enthalpy_of_reaction_pred": 24.974753657588735, - "enthalpy_of_reaction_ref": 23.394588794122683, - "enthalpy_of_reaction_abs_error": 1.5801648634660523 - }, - "000780": { - "activation_energy_pred": 70.30764735711273, - "activation_energy_ref": 80.26086968593881, - "activation_energy_abs_error": 9.953222328826087, - "enthalpy_of_reaction_pred": 4.909374479146209, - "enthalpy_of_reaction_ref": 7.91784780062153, - "enthalpy_of_reaction_abs_error": 3.0084733214753214 - }, - "003798": { - "activation_energy_pred": 65.24063241304248, - "activation_energy_ref": 64.55380994538427, - "activation_energy_abs_error": 0.6868224676582031, - "enthalpy_of_reaction_pred": 55.095342491724296, - "enthalpy_of_reaction_ref": 57.00785900952178, - "enthalpy_of_reaction_abs_error": 1.912516517797485 - }, - "008370": { - "activation_energy_pred": 76.07278436011984, - "activation_energy_ref": 80.78299601562321, - "activation_energy_abs_error": 4.710211655503372, - "enthalpy_of_reaction_pred": 32.54149597405922, - "enthalpy_of_reaction_ref": 33.529333672777284, - "enthalpy_of_reaction_abs_error": 0.9878376987180673 - }, - "007338": { - "activation_energy_pred": 83.81968720792793, - "activation_energy_ref": 85.50520154755213, - "activation_energy_abs_error": 1.6855143396242056, - "enthalpy_of_reaction_pred": 85.10333099376294, - "enthalpy_of_reaction_ref": 73.33952113817213, - "enthalpy_of_reaction_abs_error": 11.763809855590807 - }, - "000921": { - "activation_energy_pred": 126.38261273803073, - "activation_energy_ref": 132.6170050878136, - "activation_energy_abs_error": 6.2343923497828655, - "enthalpy_of_reaction_pred": 17.317931075464003, - "enthalpy_of_reaction_ref": 20.547415512992302, - "enthalpy_of_reaction_abs_error": 3.229484437528299 - }, - "011853": { - "activation_energy_pred": 82.06312202732079, - "activation_energy_ref": 83.16867393418215, - "activation_energy_abs_error": 1.1055519068613648, - "enthalpy_of_reaction_pred": 17.227850809780648, - "enthalpy_of_reaction_ref": 16.916538148390828, - "enthalpy_of_reaction_abs_error": 0.3113126613898203 - }, - "002478": { - "activation_energy_pred": 59.54305560927605, - "activation_energy_ref": 62.279886188945966, - "activation_energy_abs_error": 2.7368305796699133, - "enthalpy_of_reaction_pred": 51.03047050326131, - "enthalpy_of_reaction_ref": 48.740613883710466, - "enthalpy_of_reaction_abs_error": 2.2898566195508465 - }, - "009090": { - "activation_energy_pred": 83.16660528178909, - "activation_energy_ref": 84.83292870977311, - "activation_energy_abs_error": 1.6663234279840253, - "enthalpy_of_reaction_pred": 40.9640008143906, - "enthalpy_of_reaction_ref": 38.539655776578, - "enthalpy_of_reaction_abs_error": 2.4243450378126 - }, - "008142": { - "activation_energy_pred": 78.7977123967139, - "activation_energy_ref": 96.89143063043593, - "activation_energy_abs_error": 18.09371823372203, - "enthalpy_of_reaction_pred": -26.753838904638542, - "enthalpy_of_reaction_ref": -20.29861529477057, - "enthalpy_of_reaction_abs_error": 6.455223609867971 - }, - "010981": { - "activation_energy_pred": 35.851945737493224, - "activation_energy_ref": 39.20447832014179, - "activation_energy_abs_error": 3.352532582648564, - "enthalpy_of_reaction_pred": 18.061093267257093, - "enthalpy_of_reaction_ref": 14.170478100684704, - "enthalpy_of_reaction_abs_error": 3.8906151665723883 - }, - "007936": { - "activation_energy_pred": 107.69095761104836, - "activation_energy_ref": 115.03891089634271, - "activation_energy_abs_error": 7.347953285294352, - "enthalpy_of_reaction_pred": 58.95753388243611, - "enthalpy_of_reaction_ref": 52.91925629641628, - "enthalpy_of_reaction_abs_error": 6.038277586019831 - }, - "005239": { - "activation_energy_pred": 120.53865550251794, - "activation_energy_ref": 122.95646916414262, - "activation_energy_abs_error": 2.4178136616246775, - "enthalpy_of_reaction_pred": 108.5242000684957, - "enthalpy_of_reaction_ref": 106.92901483224705, - "enthalpy_of_reaction_abs_error": 1.5951852362486534 - }, - "001699": { - "activation_energy_pred": 89.90010514081223, - "activation_energy_ref": 94.76283599206363, - "activation_energy_abs_error": 4.862730851251399, - "enthalpy_of_reaction_pred": -3.817151257855585, - "enthalpy_of_reaction_ref": -3.0969328357605264, - "enthalpy_of_reaction_abs_error": 0.7202184220950585 - }, - "008526": { - "activation_energy_pred": 78.50495153327938, - "activation_energy_ref": 88.29720846473356, - "activation_energy_abs_error": 9.792256931454176, - "enthalpy_of_reaction_pred": 16.41712841874687, - "enthalpy_of_reaction_ref": 16.670183710957645, - "enthalpy_of_reaction_abs_error": 0.2530552922107745 - }, - "002820": { - "activation_energy_pred": 92.48991277886671, - "activation_energy_ref": 92.82187577846344, - "activation_energy_abs_error": 0.33196299959672615, - "enthalpy_of_reaction_pred": 45.35541376590845, - "enthalpy_of_reaction_ref": 44.86787128431024, - "enthalpy_of_reaction_abs_error": 0.48754248159821145 - }, - "008714": { - "activation_energy_pred": 107.01535561852506, - "activation_energy_ref": 108.08060731296428, - "activation_energy_abs_error": 1.0652516944392119, - "enthalpy_of_reaction_pred": 77.46902847805177, - "enthalpy_of_reaction_ref": 74.00389783628634, - "enthalpy_of_reaction_abs_error": 3.465130641765427 - }, - "011639": { - "activation_energy_pred": 86.16177411540411, - "activation_energy_ref": 85.35710254003061, - "activation_energy_abs_error": 0.8046715753735043, - "enthalpy_of_reaction_pred": 67.06475779291941, - "enthalpy_of_reaction_ref": 65.89915594653576, - "enthalpy_of_reaction_abs_error": 1.1656018463836517 - }, - "005837": { - "activation_energy_pred": 99.92153469682671, - "activation_energy_ref": 100.37945164073608, - "activation_energy_abs_error": 0.45791694390936755, - "enthalpy_of_reaction_pred": 55.759684451069916, - "enthalpy_of_reaction_ref": 54.13973117986461, - "enthalpy_of_reaction_abs_error": 1.6199532712053042 - }, - "000579": { - "activation_energy_pred": 70.91568915039534, - "activation_energy_ref": 72.44576626681373, - "activation_energy_abs_error": 1.530077116418397, - "enthalpy_of_reaction_pred": 56.31142607831862, - "enthalpy_of_reaction_ref": 58.24455764776212, - "enthalpy_of_reaction_abs_error": 1.9331315694435034 - }, - "009400": { - "activation_energy_pred": 83.03148488330771, - "activation_energy_ref": 86.75823883761768, - "activation_energy_abs_error": 3.72675395430997, - "enthalpy_of_reaction_pred": 57.4261693659937, - "enthalpy_of_reaction_ref": 54.16845849980018, - "enthalpy_of_reaction_abs_error": 3.25771086619352 - }, - "003906": { - "activation_energy_pred": 88.98804245085921, - "activation_energy_ref": 92.92837950633839, - "activation_energy_abs_error": 3.9403370554791763, - "enthalpy_of_reaction_pred": 58.64225295255892, - "enthalpy_of_reaction_ref": 56.12183329756954, - "enthalpy_of_reaction_abs_error": 2.5204196549893823 - }, - "006448": { - "activation_energy_pred": 78.30227093552821, - "activation_energy_ref": 78.9641692842415, - "activation_energy_abs_error": 0.6618983487132937, - "enthalpy_of_reaction_pred": -8.872906168719055, - "enthalpy_of_reaction_ref": -7.6195106058439706, - "enthalpy_of_reaction_abs_error": 1.2533955628750846 - }, - "003308": { - "activation_energy_pred": 80.47545734487358, - "activation_energy_ref": 83.05693746783072, - "activation_energy_abs_error": 2.581480122957146, - "enthalpy_of_reaction_pred": 1.9705058115941938, - "enthalpy_of_reaction_ref": 1.8631420135498047, - "enthalpy_of_reaction_abs_error": 0.10736379804438911 - }, - "009632": { - "activation_energy_pred": 114.94241899764165, - "activation_energy_ref": 115.34923421195708, - "activation_energy_abs_error": 0.40681521431542933, - "enthalpy_of_reaction_pred": 57.673890096571995, - "enthalpy_of_reaction_ref": 55.521408283908386, - "enthalpy_of_reaction_abs_error": 2.152481812663609 - }, - "004911": { - "activation_energy_pred": 97.88346868599183, - "activation_energy_ref": 99.36331404035445, - "activation_energy_abs_error": 1.4798453543626238, - "enthalpy_of_reaction_pred": 19.761358281830326, - "enthalpy_of_reaction_ref": 19.19716533724568, - "enthalpy_of_reaction_abs_error": 0.5641929445846472 - }, - "009256": { - "activation_energy_pred": 45.06265290247393, - "activation_energy_ref": 48.021245645941235, - "activation_energy_abs_error": 2.9585927434673067, - "enthalpy_of_reaction_pred": 18.849295591877308, - "enthalpy_of_reaction_ref": 25.09091043213266, - "enthalpy_of_reaction_abs_error": 6.241614840255352 - }, - "008384": { - "activation_energy_pred": 73.67439728660975, - "activation_energy_ref": 76.93598098991788, - "activation_energy_abs_error": 3.2615837033081334, - "enthalpy_of_reaction_pred": 36.18974673378398, - "enthalpy_of_reaction_ref": 37.039808728237404, - "enthalpy_of_reaction_abs_error": 0.8500619944534265 - }, - "004549": { - "activation_energy_pred": 84.88939036280499, - "activation_energy_ref": 85.08274059876567, - "activation_energy_abs_error": 0.19335023596067913, - "enthalpy_of_reaction_pred": 76.81594655194203, - "enthalpy_of_reaction_ref": 66.75393112306483, - "enthalpy_of_reaction_abs_error": 10.062015428877203 - }, - "001807": { - "activation_energy_pred": 119.97565384209156, - "activation_energy_ref": 121.08925938329776, - "activation_energy_abs_error": 1.1136055412061978, - "enthalpy_of_reaction_pred": 88.71780165386735, - "enthalpy_of_reaction_ref": 89.87091406571562, - "enthalpy_of_reaction_abs_error": 1.1531124118482694 - }, - "001209": { - "activation_energy_pred": 76.29798502431368, - "activation_energy_ref": 77.8123728002538, - "activation_energy_abs_error": 1.514387775940122, - "enthalpy_of_reaction_pred": 51.37953153275885, - "enthalpy_of_reaction_ref": 52.75804102359689, - "enthalpy_of_reaction_abs_error": 1.3785094908380415 - }, - "006810": { - "activation_energy_pred": 113.76011551069678, - "activation_energy_ref": 112.55838009243598, - "activation_energy_abs_error": 1.201735418260796, - "enthalpy_of_reaction_pred": 38.17151257855585, - "enthalpy_of_reaction_ref": 35.61983503610827, - "enthalpy_of_reaction_abs_error": 2.551677542447578 - }, - "009064": { - "activation_energy_pred": 69.99236642723554, - "activation_energy_ref": 72.71905140182935, - "activation_energy_abs_error": 2.726684974593809, - "enthalpy_of_reaction_pred": 1.6214447820966598, - "enthalpy_of_reaction_ref": 2.140033006115118, - "enthalpy_of_reaction_abs_error": 0.5185882240184583 - }, - "010975": { - "activation_energy_pred": 73.8883379175677, - "activation_energy_ref": 79.00146888534073, - "activation_energy_abs_error": 5.113130967773031, - "enthalpy_of_reaction_pred": 46.75165788384038, - "enthalpy_of_reaction_ref": 51.28414098903886, - "enthalpy_of_reaction_abs_error": 4.53248310519848 - }, - "009858": { - "activation_energy_pred": 91.22878905947437, - "activation_energy_ref": 101.86832700009109, - "activation_energy_abs_error": 10.63953794061672, - "enthalpy_of_reaction_pred": 11.845554935891414, - "enthalpy_of_reaction_ref": 13.013886942440877, - "enthalpy_of_reaction_abs_error": 1.1683320065494627 - }, - "010149": { - "activation_energy_pred": 87.42289783479646, - "activation_energy_ref": 89.44335165334633, - "activation_energy_abs_error": 2.0204538185498677, - "enthalpy_of_reaction_pred": 38.55435370767373, - "enthalpy_of_reaction_ref": 43.52757108665537, - "enthalpy_of_reaction_abs_error": 4.973217378981644 - }, - "003102": { - "activation_energy_pred": 69.42936476680916, - "activation_energy_ref": 82.31614574356354, - "activation_energy_abs_error": 12.88678097675438, - "enthalpy_of_reaction_pred": -9.514728061622009, - "enthalpy_of_reaction_ref": -7.648755181755405, - "enthalpy_of_reaction_abs_error": 1.8659728798666038 - }, - "009438": { - "activation_energy_pred": 96.27328393710195, - "activation_energy_ref": 100.9445060173748, - "activation_energy_abs_error": 4.671222080272855, - "enthalpy_of_reaction_pred": 18.669135060539702, - "enthalpy_of_reaction_ref": 20.242023417638848, - "enthalpy_of_reaction_abs_error": 1.5728883570991457 - }, - "010515": { - "activation_energy_pred": 75.87010376236867, - "activation_energy_ref": 76.44061913067708, - "activation_energy_abs_error": 0.5705153683084063, - "enthalpy_of_reaction_pred": 28.555444218072807, - "enthalpy_of_reaction_ref": 28.21306124117109, - "enthalpy_of_reaction_abs_error": 0.3423829769017175 - }, - "006470": { - "activation_energy_pred": 75.62238303176127, - "activation_energy_ref": 77.630058337847, - "activation_energy_abs_error": 2.00767530608573, - "enthalpy_of_reaction_pred": 42.044964002474444, - "enthalpy_of_reaction_ref": 40.920020007906714, - "enthalpy_of_reaction_abs_error": 1.1249439945677295 - }, - "004327": { - "activation_energy_pred": 85.35105172437034, - "activation_energy_ref": 85.77748166344827, - "activation_energy_abs_error": 0.42642993907793425, - "enthalpy_of_reaction_pred": 12.363516463519773, - "enthalpy_of_reaction_ref": 13.665943245519884, - "enthalpy_of_reaction_abs_error": 1.3024267820001114 - }, - "001655": { - "activation_energy_pred": 83.41432601239649, - "activation_energy_ref": 74.77809640669147, - "activation_energy_abs_error": 8.636229605705012, - "enthalpy_of_reaction_pred": 101.36281894758577, - "enthalpy_of_reaction_ref": 47.45811847629375, - "enthalpy_of_reaction_abs_error": 53.90470047129202 - }, - "000787": { - "activation_energy_pred": 104.0427068513236, - "activation_energy_ref": 107.62807598576182, - "activation_energy_abs_error": 3.585369134438224, - "enthalpy_of_reaction_pred": 78.27975086908555, - "enthalpy_of_reaction_ref": 79.81877114265808, - "enthalpy_of_reaction_abs_error": 1.5390202735725325 - }, - "004115": { - "activation_energy_pred": 112.48773175809765, - "activation_energy_ref": 117.27820077468641, - "activation_energy_abs_error": 4.790469016588759, - "enthalpy_of_reaction_pred": 38.29537294385955, - "enthalpy_of_reaction_ref": 40.276516470417846, - "enthalpy_of_reaction_abs_error": 1.9811435265582986 - }, - "001467": { - "activation_energy_pred": 69.81220589592704, - "activation_energy_ref": 67.00506586467964, - "activation_energy_abs_error": 2.8071400312473997, - "enthalpy_of_reaction_pred": 28.397803753148764, - "enthalpy_of_reaction_ref": 30.10969751290395, - "enthalpy_of_reaction_abs_error": 1.7118937597551849 - }, - "004929": { - "activation_energy_pred": 78.1896706034313, - "activation_energy_ref": 80.50890471920138, - "activation_energy_abs_error": 2.3192341157700866, - "enthalpy_of_reaction_pred": 13.466999717988074, - "enthalpy_of_reaction_ref": 15.806073076324537, - "enthalpy_of_reaction_abs_error": 2.3390733583364636 - }, - "003330": { - "activation_energy_pred": 82.84006431873422, - "activation_energy_ref": 86.18067882509786, - "activation_energy_abs_error": 3.340614506363636, - "enthalpy_of_reaction_pred": 3.2766696638136636, - "enthalpy_of_reaction_ref": -1.5716705878730863, - "enthalpy_of_reaction_abs_error": 4.84834025168675 - }, - "010727": { - "activation_energy_pred": 79.45079432282364, - "activation_energy_ref": 81.31099752802402, - "activation_energy_abs_error": 1.8602032052003779, - "enthalpy_of_reaction_pred": 31.843373915122356, - "enthalpy_of_reaction_ref": 31.285935552819865, - "enthalpy_of_reaction_abs_error": 0.5574383623024914 - }, - "007790": { - "activation_energy_pred": 112.91561302004266, - "activation_energy_ref": 115.45683545386419, - "activation_energy_abs_error": 2.541222433821531, - "enthalpy_of_reaction_pred": 87.85077909677057, - "enthalpy_of_reaction_ref": 87.37221717691864, - "enthalpy_of_reaction_abs_error": 0.4785619198519271 - }, - "006642": { - "activation_energy_pred": 77.9419498728239, - "activation_energy_ref": 83.29618084261892, - "activation_energy_abs_error": 5.354230969795026, - "enthalpy_of_reaction_pred": 53.53019787566154, - "enthalpy_of_reaction_ref": 54.60413178554154, - "enthalpy_of_reaction_abs_error": 1.0739339098799974 - }, - "004571": { - "activation_energy_pred": 69.75590572986403, - "activation_energy_ref": 72.32173262321157, - "activation_energy_abs_error": 2.5658268933475483, - "enthalpy_of_reaction_pred": 62.290503712312784, - "enthalpy_of_reaction_ref": 58.619840679020854, - "enthalpy_of_reaction_abs_error": 3.6706630332919303 - }, - "001003": { - "activation_energy_pred": 98.41269024682697, - "activation_energy_ref": 106.86711447621929, - "activation_energy_abs_error": 8.454424229392316, - "enthalpy_of_reaction_pred": 13.241799053823343, - "enthalpy_of_reaction_ref": 14.298274228262017, - "enthalpy_of_reaction_abs_error": 1.056475174438674 - }, - "002686": { - "activation_energy_pred": 73.86581785118324, - "activation_energy_ref": 92.15036636870354, - "activation_energy_abs_error": 18.284548517520307, - "enthalpy_of_reaction_pred": 17.00265014564502, - "enthalpy_of_reaction_ref": 16.55909847386647, - "enthalpy_of_reaction_abs_error": 0.44355167177855037 - }, - "003754": { - "activation_energy_pred": 75.9151438951958, - "activation_energy_ref": 75.90057037805673, - "activation_energy_abs_error": 0.014573517139069736, - "enthalpy_of_reaction_pred": 13.91740104634664, - "enthalpy_of_reaction_ref": 14.499133728415472, - "enthalpy_of_reaction_abs_error": 0.5817326820688322 - }, - "006226": { - "activation_energy_pred": 91.67919038783293, - "activation_energy_ref": 94.70330278994516, - "activation_energy_abs_error": 3.024112402112223, - "enthalpy_of_reaction_pred": 50.37738857715158, - "enthalpy_of_reaction_ref": 49.134457138512516, - "enthalpy_of_reaction_abs_error": 1.2429314386390615 - }, - "011291": { - "activation_energy_pred": 110.01052445211099, - "activation_energy_ref": 110.88490877178265, - "activation_energy_abs_error": 0.8743843196716625, - "enthalpy_of_reaction_pred": 19.412297252361896, - "enthalpy_of_reaction_ref": 18.51510253630113, - "enthalpy_of_reaction_abs_error": 0.897194716060767 - }, - "010343": { - "activation_energy_pred": 68.86636310635367, - "activation_energy_ref": 71.39517701711156, - "activation_energy_abs_error": 2.52881391075789, - "enthalpy_of_reaction_pred": 56.232605845842045, - "enthalpy_of_reaction_ref": 60.221726725430926, - "enthalpy_of_reaction_abs_error": 3.9891208795888815 - }, - "006828": { - "activation_energy_pred": 110.73116657749051, - "activation_energy_ref": 111.1196425499802, - "activation_energy_abs_error": 0.3884759724896867, - "enthalpy_of_reaction_pred": 18.78173539263662, - "enthalpy_of_reaction_ref": 20.648788660822902, - "enthalpy_of_reaction_abs_error": 1.8670532681862824 - }, - "003566": { - "activation_energy_pred": 112.24001102749025, - "activation_energy_ref": 112.46466205787146, - "activation_energy_abs_error": 0.22465103038121015, - "enthalpy_of_reaction_pred": 33.41977856436279, - "enthalpy_of_reaction_ref": 34.26663901723805, - "enthalpy_of_reaction_abs_error": 0.8468604528752621 - }, - "009860": { - "activation_energy_pred": 62.515704376477515, - "activation_energy_ref": 63.98193805501796, - "activation_energy_abs_error": 1.4662336785404477, - "enthalpy_of_reaction_pred": -12.183355932153063, - "enthalpy_of_reaction_ref": -13.089134173555067, - "enthalpy_of_reaction_abs_error": 0.9057782414020039 - }, - "006014": { - "activation_energy_pred": 66.41167586678057, - "activation_energy_ref": 68.49679883933277, - "activation_energy_abs_error": 2.085122972552199, - "enthalpy_of_reaction_pred": -10.922232212760719, - "enthalpy_of_reaction_ref": -9.96767042457941, - "enthalpy_of_reaction_abs_error": 0.9545617881813087 - }, - "010171": { - "activation_energy_pred": 83.79716714151436, - "activation_energy_ref": 86.06225241770153, - "activation_energy_abs_error": 2.2650852761871647, - "enthalpy_of_reaction_pred": 14.05252144485712, - "enthalpy_of_reaction_ref": 13.190990629111184, - "enthalpy_of_reaction_abs_error": 0.8615308157459367 - }, - "004743": { - "activation_energy_pred": 78.70763213103055, - "activation_energy_ref": 80.90301127688144, - "activation_energy_abs_error": 2.195379145850893, - "enthalpy_of_reaction_pred": 30.154368933755904, - "enthalpy_of_reaction_ref": 31.004619802784873, - "enthalpy_of_reaction_abs_error": 0.8502508690289687 - }, - "005691": { - "activation_energy_pred": 50.20848807899165, - "activation_energy_ref": 54.785714822937734, - "activation_energy_abs_error": 4.577226743946085, - "enthalpy_of_reaction_pred": 15.414985463139601, - "enthalpy_of_reaction_ref": 17.03003986159456, - "enthalpy_of_reaction_abs_error": 1.6150543984549586 - }, - "001231": { - "activation_energy_pred": 76.02774422729271, - "activation_energy_ref": 76.4626944111078, - "activation_energy_abs_error": 0.43495018381509, - "enthalpy_of_reaction_pred": 69.29424436829868, - "enthalpy_of_reaction_ref": 65.09484018548392, - "enthalpy_of_reaction_abs_error": 4.19940418281476 - }, - "004585": { - "activation_energy_pred": 114.73973839989048, - "activation_energy_ref": 116.54311900990433, - "activation_energy_abs_error": 1.8033806100138463, - "enthalpy_of_reaction_pred": 34.87232284832862, - "enthalpy_of_reaction_ref": 36.27986987080658, - "enthalpy_of_reaction_abs_error": 1.4075470224779565 - }, - "000919": { - "activation_energy_pred": 78.6175518653763, - "activation_energy_ref": 79.81405553463264, - "activation_energy_abs_error": 1.1965036692563444, - "enthalpy_of_reaction_pred": 76.7709064190858, - "enthalpy_of_reaction_ref": 77.64445183586213, - "enthalpy_of_reaction_abs_error": 0.8735454167763237 - }, - "005457": { - "activation_energy_pred": 87.94085936245392, - "activation_energy_ref": 89.19541633137851, - "activation_energy_abs_error": 1.2545569689245895, - "enthalpy_of_reaction_pred": 82.31084275792819, - "enthalpy_of_reaction_ref": 83.67782029364025, - "enthalpy_of_reaction_abs_error": 1.366977535712067 - }, - "000125": { - "activation_energy_pred": 80.26151671388652, - "activation_energy_ref": 82.16524666332407, - "activation_energy_abs_error": 1.9037299494375475, - "enthalpy_of_reaction_pred": 64.06958895933349, - "enthalpy_of_reaction_ref": 68.07251001824625, - "enthalpy_of_reaction_abs_error": 4.0029210589127615 - }, - "002672": { - "activation_energy_pred": 77.57036877692735, - "activation_energy_ref": 84.69626750522002, - "activation_energy_abs_error": 7.125898728292668, - "enthalpy_of_reaction_pred": 53.23743701224157, - "enthalpy_of_reaction_ref": 55.074079261059524, - "enthalpy_of_reaction_abs_error": 1.8366422488179523 - }, - "008348": { - "activation_energy_pred": 73.14517572580371, - "activation_energy_ref": 76.20346442106529, - "activation_energy_abs_error": 3.058288695261581, - "enthalpy_of_reaction_pred": -3.760851091792574, - "enthalpy_of_reaction_ref": -4.7150645998481195, - "enthalpy_of_reaction_abs_error": 0.9542135080555454 - }, - "011265": { - "activation_energy_pred": 68.46100191082223, - "activation_energy_ref": 70.3456485721108, - "activation_energy_abs_error": 1.8846466612885706, - "enthalpy_of_reaction_pred": 14.345282308291644, - "enthalpy_of_reaction_ref": 16.105243603728013, - "enthalpy_of_reaction_abs_error": 1.7599612954363693 - }, - "007300": { - "activation_energy_pred": 96.81376553114387, - "activation_energy_ref": 95.9986017748015, - "activation_energy_abs_error": 0.8151637563423719, - "enthalpy_of_reaction_pred": 37.09054939050111, - "enthalpy_of_reaction_ref": 32.17549470771337, - "enthalpy_of_reaction_abs_error": 4.915054682787741 - }, - "002440": { - "activation_energy_pred": 91.09366866096389, - "activation_energy_ref": 99.65677824788145, - "activation_energy_abs_error": 8.563109586917562, - "enthalpy_of_reaction_pred": 40.31091888828087, - "enthalpy_of_reaction_ref": 39.97283019675524, - "enthalpy_of_reaction_abs_error": 0.3380886915256269 - }, - "003592": { - "activation_energy_pred": 72.73981453024317, - "activation_energy_ref": 72.81272149461438, - "activation_energy_abs_error": 0.07290696437121369, - "enthalpy_of_reaction_pred": 37.60851091812947, - "enthalpy_of_reaction_ref": 35.3278125943616, - "enthalpy_of_reaction_abs_error": 2.280698323767865 - }, - "011057": { - "activation_energy_pred": 102.57890253415098, - "activation_energy_ref": 104.58109478486585, - "activation_energy_abs_error": 2.00219225071487, - "enthalpy_of_reaction_pred": 53.71035840699915, - "enthalpy_of_reaction_ref": 53.33037419617176, - "enthalpy_of_reaction_abs_error": 0.37998421082738787 - }, - "009894": { - "activation_energy_pred": 104.87594930880005, - "activation_energy_ref": 108.65104402645375, - "activation_energy_abs_error": 3.775094717653701, - "enthalpy_of_reaction_pred": 22.137225288926857, - "enthalpy_of_reaction_ref": 25.01655482922797, - "enthalpy_of_reaction_abs_error": 2.8793295403011143 - }, - "007132": { - "activation_energy_pred": 95.73280234308913, - "activation_energy_ref": 97.47540397779085, - "activation_energy_abs_error": 1.742601634701714, - "enthalpy_of_reaction_pred": 87.04005670570768, - "enthalpy_of_reaction_ref": 86.3536920286424, - "enthalpy_of_reaction_abs_error": 0.6863646770652849 - }, - "008946": { - "activation_energy_pred": 85.35105172437034, - "activation_energy_ref": 89.59462843154324, - "activation_energy_abs_error": 4.243576707172906, - "enthalpy_of_reaction_pred": 9.751188759022625, - "enthalpy_of_reaction_ref": 11.699933544936357, - "enthalpy_of_reaction_abs_error": 1.948744785913732 - }, - "010185": { - "activation_energy_pred": 57.87657069438137, - "activation_energy_ref": 59.511518682324095, - "activation_energy_abs_error": 1.6349479879427236, - "enthalpy_of_reaction_pred": 33.89269995916402, - "enthalpy_of_reaction_ref": 35.9334417321661, - "enthalpy_of_reaction_abs_error": 2.0407417730020825 - }, - "005665": { - "activation_energy_pred": 62.718384974228684, - "activation_energy_ref": 63.69126162107568, - "activation_energy_abs_error": 0.9728766468469985, - "enthalpy_of_reaction_pred": 45.209033334220294, - "enthalpy_of_reaction_ref": 46.135896512132604, - "enthalpy_of_reaction_abs_error": 0.9268631779123098 - }, - "000317": { - "activation_energy_pred": 77.78430940789985, - "activation_energy_ref": 79.40524291642942, - "activation_energy_abs_error": 1.6209335085295606, - "enthalpy_of_reaction_pred": 76.14034455938963, - "enthalpy_of_reaction_ref": 76.74290743874735, - "enthalpy_of_reaction_abs_error": 0.6025628793577198 - }, - "002024": { - "activation_energy_pred": 76.25294489145745, - "activation_energy_ref": 79.142887803755, - "activation_energy_abs_error": 2.889942912297556, - "enthalpy_of_reaction_pred": 4.346372818690725, - "enthalpy_of_reaction_ref": 5.612045371788554, - "enthalpy_of_reaction_abs_error": 1.2656725530978292 - }, - "007556": { - "activation_energy_pred": 74.57519994332688, - "activation_energy_ref": 73.4478588878701, - "activation_energy_abs_error": 1.1273410554567818, - "enthalpy_of_reaction_pred": 33.29591819908819, - "enthalpy_of_reaction_ref": 31.08176543825539, - "enthalpy_of_reaction_abs_error": 2.2141527608328033 - }, - "011433": { - "activation_energy_pred": 120.0094339417119, - "activation_energy_ref": 127.43027853113017, - "activation_energy_abs_error": 7.420844589418266, - "enthalpy_of_reaction_pred": 39.97311789201922, - "enthalpy_of_reaction_ref": 42.093969269801164, - "enthalpy_of_reaction_abs_error": 2.120851377781946 - }, - "002818": { - "activation_energy_pred": 67.81918001791928, - "activation_energy_ref": 59.39748804134433, - "activation_energy_abs_error": 8.421691976574948, - "enthalpy_of_reaction_pred": 20.527040540036978, - "enthalpy_of_reaction_ref": 16.954374709224794, - "enthalpy_of_reaction_abs_error": 3.572665830812184 - }, - "006484": { - "activation_energy_pred": 82.08564209373435, - "activation_energy_ref": 84.09260015020845, - "activation_energy_abs_error": 2.0069580564741045, - "enthalpy_of_reaction_pred": 33.75757956065354, - "enthalpy_of_reaction_ref": 32.70970674385899, - "enthalpy_of_reaction_abs_error": 1.047872816794552 - }, - "005201": { - "activation_energy_pred": 57.49372956526349, - "activation_energy_ref": 59.1206060849363, - "activation_energy_abs_error": 1.6268765196728054, - "enthalpy_of_reaction_pred": 46.098575957730645, - "enthalpy_of_reaction_ref": 44.84687670058338, - "enthalpy_of_reaction_abs_error": 1.2516992571472656 - }, - "000773": { - "activation_energy_pred": 104.58318844536552, - "activation_energy_ref": 109.95709808400716, - "activation_energy_abs_error": 5.373909638641635, - "enthalpy_of_reaction_pred": -2.7361880698008463, - "enthalpy_of_reaction_ref": -1.276160511362832, - "enthalpy_of_reaction_abs_error": 1.4600275584380142 - }, - "005033": { - "activation_energy_pred": 74.09101851534797, - "activation_energy_ref": 77.29975273678428, - "activation_energy_abs_error": 3.208734221436316, - "enthalpy_of_reaction_pred": 37.9575719475979, - "enthalpy_of_reaction_ref": 37.78603757091332, - "enthalpy_of_reaction_abs_error": 0.17153437668457627 - }, - "001493": { - "activation_energy_pred": 117.46466643648455, - "activation_energy_ref": 119.79793334903661, - "activation_energy_abs_error": 2.3332669125520624, - "enthalpy_of_reaction_pred": 91.5778500889428, - "enthalpy_of_reaction_ref": 89.97389388873125, - "enthalpy_of_reaction_abs_error": 1.6039562002115417 - }, - "000541": { - "activation_energy_pred": 54.7237613958423, - "activation_energy_ref": 56.52067315913155, - "activation_energy_abs_error": 1.7969117632892448, - "enthalpy_of_reaction_pred": 24.344191797892563, - "enthalpy_of_reaction_ref": 22.48023435624782, - "enthalpy_of_reaction_abs_error": 1.863957441644743 - }, - "002216": { - "activation_energy_pred": 49.431545787578216, - "activation_energy_ref": 50.92064904861036, - "activation_energy_abs_error": 1.4891032610321417, - "enthalpy_of_reaction_pred": 21.55170356205781, - "enthalpy_of_reaction_ref": 17.086519791017054, - "enthalpy_of_reaction_abs_error": 4.465183771040756 - }, - "007764": { - "activation_energy_pred": 88.48134095646674, - "activation_energy_ref": 87.79218672498246, - "activation_energy_abs_error": 0.6891542314842809, - "enthalpy_of_reaction_pred": 19.682538049382856, - "enthalpy_of_reaction_ref": 19.602680707146646, - "enthalpy_of_reaction_abs_error": 0.07985734223620966 - }, - "011601": { - "activation_energy_pred": 70.19504702501581, - "activation_energy_ref": 70.898786607082, - "activation_energy_abs_error": 0.7037395820661914, - "enthalpy_of_reaction_pred": -36.032106268859934, - "enthalpy_of_reaction_ref": -37.052552880428266, - "enthalpy_of_reaction_abs_error": 1.0204466115683317 - }, - "009063": { - "activation_energy_pred": 66.52427619887749, - "activation_energy_ref": 67.61883229401428, - "activation_energy_abs_error": 1.0945560951367952, - "enthalpy_of_reaction_pred": 0.87828259030357, - "enthalpy_of_reaction_ref": 2.1177871685649734, - "enthalpy_of_reaction_abs_error": 1.2395045782614034 - }, - "006817": { - "activation_energy_pred": 72.01917240486364, - "activation_energy_ref": 89.42399355155067, - "activation_energy_abs_error": 17.404821146687027, - "enthalpy_of_reaction_pred": 16.327048153063515, - "enthalpy_of_reaction_ref": 15.463055075117154, - "enthalpy_of_reaction_abs_error": 0.8639930779463612 - }, - "010972": { - "activation_energy_pred": 51.54843203086057, - "activation_energy_ref": 47.01771734599606, - "activation_energy_abs_error": 4.530714684864506, - "enthalpy_of_reaction_pred": -4.031091888842639, - "enthalpy_of_reaction_ref": -3.4066357955452986, - "enthalpy_of_reaction_abs_error": 0.62445609329734 - }, - "003559": { - "activation_energy_pred": 62.26798364587012, - "activation_energy_ref": 69.49484797767946, - "activation_energy_abs_error": 7.226864331809338, - "enthalpy_of_reaction_pred": 54.89266189394402, - "enthalpy_of_reaction_ref": 55.542225282406434, - "enthalpy_of_reaction_abs_error": 0.6495633884624112 - }, - "009251": { - "activation_energy_pred": 105.01106970731053, - "activation_energy_ref": 109.3707454718242, - "activation_energy_abs_error": 4.359675764513668, - "enthalpy_of_reaction_pred": 36.82030859350925, - "enthalpy_of_reaction_ref": 36.97102202073438, - "enthalpy_of_reaction_abs_error": 0.15071342722512782 - }, - "008383": { - "activation_energy_pred": 63.517847332084784, - "activation_energy_ref": 65.43179211564711, - "activation_energy_abs_error": 1.9139447835623287, - "enthalpy_of_reaction_pred": 52.843335849931464, - "enthalpy_of_reaction_ref": 51.986280013632495, - "enthalpy_of_reaction_abs_error": 0.8570558362989686 - }, - "006219": { - "activation_energy_pred": 55.80472458389704, - "activation_energy_ref": 56.97615760852932, - "activation_energy_abs_error": 1.1714330246322788, - "enthalpy_of_reaction_pred": 32.586536106915446, - "enthalpy_of_reaction_ref": 30.30479647635366, - "enthalpy_of_reaction_abs_error": 2.2817396305617876 - }, - "001800": { - "activation_energy_pred": 56.16504564660136, - "activation_energy_ref": 57.414637179346755, - "activation_energy_abs_error": 1.2495915327453986, - "enthalpy_of_reaction_pred": 34.29806115469546, - "enthalpy_of_reaction_ref": 35.604950323700905, - "enthalpy_of_reaction_abs_error": 1.3068891690054443 - }, - "009635": { - "activation_energy_pred": 96.54352473412291, - "activation_energy_ref": 103.12747591844527, - "activation_energy_abs_error": 6.583951184322359, - "enthalpy_of_reaction_pred": 14.615523105312604, - "enthalpy_of_reaction_ref": 14.405221919005271, - "enthalpy_of_reaction_abs_error": 0.2103011863073334 - }, - "010718": { - "activation_energy_pred": 86.972496506467, - "activation_energy_ref": 88.18945586757036, - "activation_energy_abs_error": 1.2169593611033633, - "enthalpy_of_reaction_pred": 53.30499721149681, - "enthalpy_of_reaction_ref": 53.59007073950488, - "enthalpy_of_reaction_abs_error": 0.28507352800806984 - }, - "001458": { - "activation_energy_pred": 63.731787963042734, - "activation_energy_ref": 66.02562608380686, - "activation_energy_abs_error": 2.2938381207641214, - "enthalpy_of_reaction_pred": -5.021974811214022, - "enthalpy_of_reaction_ref": -3.2071999887702987, - "enthalpy_of_reaction_abs_error": 1.8147748224437237 - }, - "004916": { - "activation_energy_pred": 101.07005808415124, - "activation_energy_ref": 99.56258249032544, - "activation_energy_abs_error": 1.5074755938258022, - "enthalpy_of_reaction_pred": 25.06483392327209, - "enthalpy_of_reaction_ref": 26.174212063255254, - "enthalpy_of_reaction_abs_error": 1.1093781399831641 - }, - "004318": { - "activation_energy_pred": 101.8920405083918, - "activation_energy_ref": 102.27418950811261, - "activation_energy_abs_error": 0.38214899972081184, - "enthalpy_of_reaction_pred": 62.75216507384903, - "enthalpy_of_reaction_ref": 63.05977601907216, - "enthalpy_of_reaction_abs_error": 0.30761094522313215 - }, - "009407": { - "activation_energy_pred": 126.11237194100977, - "activation_energy_ref": 128.5629343453911, - "activation_energy_abs_error": 2.450562404381344, - "enthalpy_of_reaction_pred": 91.65667032141937, - "enthalpy_of_reaction_ref": 95.82404816101189, - "enthalpy_of_reaction_abs_error": 4.167377839592518 - }, - "003901": { - "activation_energy_pred": 106.02447269609547, - "activation_energy_ref": 107.95073789419257, - "activation_energy_abs_error": 1.9262651980970986, - "enthalpy_of_reaction_pred": 33.6562392617343, - "enthalpy_of_reaction_ref": 35.539344587072264, - "enthalpy_of_reaction_abs_error": 1.883105325337965 - }, - "008713": { - "activation_energy_pred": 24.366711864306126, - "activation_energy_ref": 22.583016011776635, - "activation_energy_abs_error": 1.7836958525294904, - "enthalpy_of_reaction_pred": 34.32058122107992, - "enthalpy_of_reaction_ref": 17.044367722177412, - "enthalpy_of_reaction_abs_error": 17.276213498902507 - }, - "002229": { - "activation_energy_pred": 96.0030431401101, - "activation_energy_ref": 98.18624706048286, - "activation_energy_abs_error": 2.183203920372762, - "enthalpy_of_reaction_pred": 89.88884510760545, - "enthalpy_of_reaction_ref": 89.89231916610152, - "enthalpy_of_reaction_abs_error": 0.0034740584960673004 - }, - "006689": { - "activation_energy_pred": 88.48134095646674, - "activation_energy_ref": 89.59171358740423, - "activation_energy_abs_error": 1.1103726309374906, - "enthalpy_of_reaction_pred": 101.27273868190241, - "enthalpy_of_reaction_ref": 49.21629277963075, - "enthalpy_of_reaction_abs_error": 52.05644590227166 - }, - "005830": { - "activation_energy_pred": 78.52747159969294, - "activation_energy_ref": 80.18668696196983, - "activation_energy_abs_error": 1.659215362276882, - "enthalpy_of_reaction_pred": 10.381750618718797, - "enthalpy_of_reaction_ref": 8.465814592986135, - "enthalpy_of_reaction_abs_error": 1.9159360257326625 - }, - "008521": { - "activation_energy_pred": 69.29424436829868, - "activation_energy_ref": 72.01686041944777, - "activation_energy_abs_error": 2.722616051149089, - "enthalpy_of_reaction_pred": -19.479857451602584, - "enthalpy_of_reaction_ref": -19.133922864013584, - "enthalpy_of_reaction_abs_error": 0.3459345875889994 - }, - "007569": { - "activation_energy_pred": 76.90602681759628, - "activation_energy_ref": 78.61625739952433, - "activation_energy_abs_error": 1.7102305819280446, - "enthalpy_of_reaction_pred": 21.889504558348563, - "enthalpy_of_reaction_ref": 21.22689881088445, - "enthalpy_of_reaction_abs_error": 0.6626057474641129 - }, - "002827": { - "activation_energy_pred": 80.38537707919022, - "activation_energy_ref": 82.55428087391192, - "activation_energy_abs_error": 2.1689037947217003, - "enthalpy_of_reaction_pred": 50.6701494405861, - "enthalpy_of_reaction_ref": 49.63947931752773, - "enthalpy_of_reaction_abs_error": 1.0306701230583712 - }, - "004788": { - "activation_energy_pred": 99.57247366735828, - "activation_energy_ref": 101.19274643444805, - "activation_energy_abs_error": 1.620272767089773, - "enthalpy_of_reaction_pred": 81.12853927098331, - "enthalpy_of_reaction_ref": 78.95744470474892, - "enthalpy_of_reaction_abs_error": 2.1710945662343875 - }, - "000328": { - "activation_energy_pred": 63.821868228696985, - "activation_energy_ref": 66.85564557323232, - "activation_energy_abs_error": 3.0337773445353378, - "enthalpy_of_reaction_pred": 63.213826435414376, - "enthalpy_of_reaction_ref": 63.000185650831554, - "enthalpy_of_reaction_abs_error": 0.21364078458282165 - }, - "009097": { - "activation_energy_pred": 117.3745861708303, - "activation_energy_ref": 121.74758532151463, - "activation_energy_abs_error": 4.372999150684336, - "enthalpy_of_reaction_pred": 114.6721782006498, - "enthalpy_of_reaction_ref": 114.92381028903765, - "enthalpy_of_reaction_abs_error": 0.25163208838785067 - }, - "011854": { - "activation_energy_pred": 75.19450176981627, - "activation_energy_ref": 73.83867484881193, - "activation_energy_abs_error": 1.3558269210043363, - "enthalpy_of_reaction_pred": 61.95270271599293, - "enthalpy_of_reaction_ref": 63.022537160955835, - "enthalpy_of_reaction_abs_error": 1.0698344449629076 - }, - "007931": { - "activation_energy_pred": 38.62191390694352, - "activation_energy_ref": 29.5142821581685, - "activation_energy_abs_error": 9.10763174877502, - "enthalpy_of_reaction_pred": -4.976934678386897, - "enthalpy_of_reaction_ref": -1.3178779044537805, - "enthalpy_of_reaction_abs_error": 3.6590567739331163 - }, - "010986": { - "activation_energy_pred": 76.54570575492107, - "activation_energy_ref": 80.04309328395175, - "activation_energy_abs_error": 3.497387529030675, - "enthalpy_of_reaction_pred": -19.840178514277795, - "enthalpy_of_reaction_ref": -18.234759551472962, - "enthalpy_of_reaction_abs_error": 1.6054189628048334 - }, - "008145": { - "activation_energy_pred": 48.90232422677218, - "activation_energy_ref": 54.16803944896674, - "activation_energy_abs_error": 5.265715222194558, - "enthalpy_of_reaction_pred": -38.30663297709543, - "enthalpy_of_reaction_ref": -36.41132117813686, - "enthalpy_of_reaction_abs_error": 1.8953117989585735 - }, - "011068": { - "activation_energy_pred": 75.2395419026725, - "activation_energy_ref": 76.57324124508887, - "activation_energy_abs_error": 1.3336993424163666, - "enthalpy_of_reaction_pred": 57.336089100310346, - "enthalpy_of_reaction_ref": 59.053712322434876, - "enthalpy_of_reaction_abs_error": 1.71762322212453 - }, - "008979": { - "activation_energy_pred": 158.7664682471659, - "activation_energy_ref": 179.00661383671104, - "activation_energy_abs_error": 20.240145589545136, - "enthalpy_of_reaction_pred": 91.38642952439841, - "enthalpy_of_reaction_ref": 84.69477309141075, - "enthalpy_of_reaction_abs_error": 6.6916564329876564 - }, - "008377": { - "activation_energy_pred": 94.51671875649481, - "activation_energy_ref": 99.32143870319123, - "activation_energy_abs_error": 4.804719946696423, - "enthalpy_of_reaction_pred": 3.6482507597247604, - "enthalpy_of_reaction_ref": 2.5485622411069926, - "enthalpy_of_reaction_abs_error": 1.0996885186177678 - }, - "010388": { - "activation_energy_pred": 67.3800387227675, - "activation_energy_ref": 76.80492231523385, - "activation_energy_abs_error": 9.424883592466358, - "enthalpy_of_reaction_pred": 5.112055076897377, - "enthalpy_of_reaction_ref": 6.755006836523535, - "enthalpy_of_reaction_abs_error": 1.6429517596261576 - }, - "000926": { - "activation_energy_pred": 76.43310542282416, - "activation_energy_ref": 78.39343431554153, - "activation_energy_abs_error": 1.9603288927173708, - "enthalpy_of_reaction_pred": 30.55973012925824, - "enthalpy_of_reaction_ref": 31.66702787828399, - "enthalpy_of_reaction_abs_error": 1.1072977490257472 - }, - "005468": { - "activation_energy_pred": 78.48243146686582, - "activation_energy_ref": 81.20671719167149, - "activation_energy_abs_error": 2.724285724805668, - "enthalpy_of_reaction_pred": 19.38977718591923, - "enthalpy_of_reaction_ref": 16.568483818991808, - "enthalpy_of_reaction_abs_error": 2.8212933669274207 - }, - "001388": { - "activation_energy_pred": 72.34571336794761, - "activation_energy_ref": 74.02485978949699, - "activation_energy_abs_error": 1.679146421549376, - "enthalpy_of_reaction_pred": 23.375828941934742, - "enthalpy_of_reaction_ref": 23.871123487275327, - "enthalpy_of_reaction_abs_error": 0.4952945453405846 - }, - "005728": { - "activation_energy_pred": 56.097485447331565, - "activation_energy_ref": 58.37644450936932, - "activation_energy_abs_error": 2.2789590620377567, - "enthalpy_of_reaction_pred": 23.71362993819639, - "enthalpy_of_reaction_ref": 25.178739729657536, - "enthalpy_of_reaction_abs_error": 1.4651097914611455 - }, - "006991": { - "activation_energy_pred": 122.05875998575357, - "activation_energy_ref": 123.51986773157842, - "activation_energy_abs_error": 1.4611077458248474, - "enthalpy_of_reaction_pred": 58.19185162420035, - "enthalpy_of_reaction_ref": 57.08156652061734, - "enthalpy_of_reaction_abs_error": 1.11028510358301 - }, - "011926": { - "activation_energy_pred": 66.98593756047194, - "activation_energy_ref": 70.11374373207218, - "activation_energy_abs_error": 3.127806171600241, - "enthalpy_of_reaction_pred": 57.69641016301466, - "enthalpy_of_reaction_ref": 56.047071884328034, - "enthalpy_of_reaction_abs_error": 1.6493382786866277 - }, - "008037": { - "activation_energy_pred": 93.70599636546103, - "activation_energy_ref": 95.61923309220583, - "activation_energy_abs_error": 1.913236726744799, - "enthalpy_of_reaction_pred": 57.62884996377397, - "enthalpy_of_reaction_ref": 51.90688218403375, - "enthalpy_of_reaction_abs_error": 5.7219677797402255 - }, - "007843": { - "activation_energy_pred": 64.49747022127849, - "activation_energy_ref": 62.60228316296707, - "activation_energy_abs_error": 1.8951870583114214, - "enthalpy_of_reaction_pred": 29.794047871080693, - "enthalpy_of_reaction_ref": 29.91988268107525, - "enthalpy_of_reaction_abs_error": 0.12583480999455787 - }, - "011328": { - "activation_energy_pred": 53.68783834061469, - "activation_energy_ref": 55.61035743486718, - "activation_energy_abs_error": 1.9225190942524932, - "enthalpy_of_reaction_pred": 46.233696356241126, - "enthalpy_of_reaction_ref": 46.49069066953962, - "enthalpy_of_reaction_abs_error": 0.25699431329849176 - }, - "008205": { - "activation_energy_pred": 56.592926908517256, - "activation_energy_ref": 58.96521730007953, - "activation_energy_abs_error": 2.3722903915622737, - "enthalpy_of_reaction_pred": 48.48570299803396, - "enthalpy_of_reaction_ref": 46.10355028245249, - "enthalpy_of_reaction_abs_error": 2.3821527155814692 - }, - "000068": { - "activation_energy_pred": 104.58318844536552, - "activation_energy_ref": 105.65838010632433, - "activation_energy_abs_error": 1.075191660958808, - "enthalpy_of_reaction_pred": 20.53830057324376, - "enthalpy_of_reaction_ref": 19.713198236364406, - "enthalpy_of_reaction_abs_error": 0.825102336879354 - }, - "000854": { - "activation_energy_pred": 94.32529819195042, - "activation_energy_ref": 96.1049174380314, - "activation_energy_abs_error": 1.7796192460809834, - "enthalpy_of_reaction_pred": 90.04648557252949, - "enthalpy_of_reaction_ref": 87.78312548849499, - "enthalpy_of_reaction_abs_error": 2.2633600840345025 - }, - "001986": { - "activation_energy_pred": 80.97089880605927, - "activation_energy_ref": 83.22271090661525, - "activation_energy_abs_error": 2.2518121005559806, - "enthalpy_of_reaction_pred": 28.352763620292535, - "enthalpy_of_reaction_ref": 28.498938733828254, - "enthalpy_of_reaction_abs_error": 0.146175113535719 - }, - "007629": { - "activation_energy_pred": 54.32966023351764, - "activation_energy_ref": 57.809249321435345, - "activation_energy_abs_error": 3.4795890879177023, - "enthalpy_of_reaction_pred": 25.72917588261771, - "enthalpy_of_reaction_ref": 23.92447365054977, - "enthalpy_of_reaction_abs_error": 1.804702232067939 - }, - "008661": { - "activation_energy_pred": 115.48290059168357, - "activation_energy_ref": 116.19646459136857, - "activation_energy_abs_error": 0.7135639996849932, - "enthalpy_of_reaction_pred": 22.317385820264462, - "enthalpy_of_reaction_ref": 21.729727028636262, - "enthalpy_of_reaction_abs_error": 0.5876587916282006 - }, - "003289": { - "activation_energy_pred": 110.6185662453936, - "activation_energy_ref": 114.22424869672977, - "activation_energy_abs_error": 3.605682451336179, - "enthalpy_of_reaction_pred": 34.230500955396565, - "enthalpy_of_reaction_ref": 35.048903719638474, - "enthalpy_of_reaction_abs_error": 0.8184027642419096 - }, - "005942": { - "activation_energy_pred": 62.31302377869724, - "activation_energy_ref": 63.72786556513165, - "activation_energy_abs_error": 1.4148417864344083, - "enthalpy_of_reaction_pred": 23.92757056915434, - "enthalpy_of_reaction_ref": 22.370932501013158, - "enthalpy_of_reaction_abs_error": 1.5566380681411829 - }, - "004890": { - "activation_energy_pred": 79.15803345941822, - "activation_energy_ref": 82.436965785746, - "activation_energy_abs_error": 3.2789323263277765, - "enthalpy_of_reaction_pred": 13.624640182912117, - "enthalpy_of_reaction_ref": 15.862824089825153, - "enthalpy_of_reaction_abs_error": 2.2381839069130365 - }, - "003887": { - "activation_energy_pred": 71.20845001382986, - "activation_energy_ref": 72.8476719513128, - "activation_energy_abs_error": 1.6392219374829438, - "enthalpy_of_reaction_pred": 17.925972868746612, - "enthalpy_of_reaction_ref": 19.338335636479314, - "enthalpy_of_reaction_abs_error": 1.4123627677327022 - }, - "002955": { - "activation_energy_pred": 70.60040822054725, - "activation_energy_ref": 77.16610100481194, - "activation_energy_abs_error": 6.565692784264684, - "enthalpy_of_reaction_pred": -0.87828259030357, - "enthalpy_of_reaction_ref": 0.6368528157763649, - "enthalpy_of_reaction_abs_error": 1.515135406079935 - }, - "008453": { - "activation_energy_pred": 81.47760030045174, - "activation_energy_ref": 79.74626662986702, - "activation_energy_abs_error": 1.7313336705847178, - "enthalpy_of_reaction_pred": 45.220293367427075, - "enthalpy_of_reaction_ref": 44.571296700742096, - "enthalpy_of_reaction_abs_error": 0.6489966666849796 - }, - "009581": { - "activation_energy_pred": 64.81275115109747, - "activation_energy_ref": 67.90005021530669, - "activation_energy_abs_error": 3.087299064209219, - "enthalpy_of_reaction_pred": 1.7340451141644735, - "enthalpy_of_reaction_ref": 2.348402100178646, - "enthalpy_of_reaction_abs_error": 0.6143569860141724 - }, - "002169": { - "activation_energy_pred": 91.55533002252923, - "activation_energy_ref": 93.25823468109593, - "activation_energy_abs_error": 1.7029046585666947, - "enthalpy_of_reaction_pred": 16.327048153063515, - "enthalpy_of_reaction_ref": 15.012855133711128, - "enthalpy_of_reaction_abs_error": 1.3141930193523876 - }, - "008695": { - "activation_energy_pred": 96.47596453488222, - "activation_energy_ref": 96.6390094316157, - "activation_energy_abs_error": 0.16304489673348144, - "enthalpy_of_reaction_pred": 81.68028089823201, - "enthalpy_of_reaction_ref": 81.64382157547516, - "enthalpy_of_reaction_abs_error": 0.03645932275685482 - }, - "009747": { - "activation_energy_pred": 58.01169109286275, - "activation_energy_ref": 62.077584671991644, - "activation_energy_abs_error": 4.065893579128897, - "enthalpy_of_reaction_pred": 20.740981170994928, - "enthalpy_of_reaction_ref": 21.037117990024853, - "enthalpy_of_reaction_abs_error": 0.2961368190299254 - }, - "004864": { - "activation_energy_pred": 95.53012174530886, - "activation_energy_ref": 97.28616099533974, - "activation_energy_abs_error": 1.7560392500308808, - "enthalpy_of_reaction_pred": 23.758670071023516, - "enthalpy_of_reaction_ref": 24.1178672942915, - "enthalpy_of_reaction_abs_error": 0.35919722326798365 - }, - "004058": { - "activation_energy_pred": 58.01169109286275, - "activation_energy_ref": 62.98825242908788, - "activation_energy_abs_error": 4.9765613362251315, - "enthalpy_of_reaction_pred": 48.3956227323506, - "enthalpy_of_reaction_ref": 44.632836489909096, - "enthalpy_of_reaction_abs_error": 3.762786242441507 - }, - "001718": { - "activation_energy_pred": 90.26042620348744, - "activation_energy_ref": 90.87326641293475, - "activation_energy_abs_error": 0.6128402094473131, - "enthalpy_of_reaction_pred": 70.89316908398177, - "enthalpy_of_reaction_ref": 72.73191176878754, - "enthalpy_of_reaction_abs_error": 1.8387426848057657 - }, - "010458": { - "activation_energy_pred": 99.22341263786075, - "activation_energy_ref": 100.88746321195504, - "activation_energy_abs_error": 1.66405057409429, - "enthalpy_of_reaction_pred": 39.13987543454277, - "enthalpy_of_reaction_ref": 38.24035610770807, - "enthalpy_of_reaction_abs_error": 0.8995193268347066 - }, - "003873": { - "activation_energy_pred": 96.04808327293722, - "activation_energy_ref": 101.6311623758229, - "activation_energy_abs_error": 5.5830791028856765, - "enthalpy_of_reaction_pred": 51.221891067834804, - "enthalpy_of_reaction_ref": 51.98056333974819, - "enthalpy_of_reaction_abs_error": 0.7586722719133832 - }, - "009575": { - "activation_energy_pred": 102.6915028662479, - "activation_energy_ref": 112.6172914954368, - "activation_energy_abs_error": 9.9257886291889, - "enthalpy_of_reaction_pred": 5.528676305606496, - "enthalpy_of_reaction_ref": 4.481102595629636, - "enthalpy_of_reaction_abs_error": 1.0475737099768594 - }, - "006159": { - "activation_energy_pred": 84.58536946616368, - "activation_energy_ref": 87.15092747504241, - "activation_energy_abs_error": 2.5655580088787246, - "enthalpy_of_reaction_pred": 79.24811372507247, - "enthalpy_of_reaction_ref": 79.89988081803313, - "enthalpy_of_reaction_abs_error": 0.6517670929606538 - }, - "006965": { - "activation_energy_pred": 93.50331576768076, - "activation_energy_ref": 98.9747064106923, - "activation_energy_abs_error": 5.471390643011546, - "enthalpy_of_reaction_pred": 36.57258786287275, - "enthalpy_of_reaction_ref": 34.80929256154923, - "enthalpy_of_reaction_abs_error": 1.7632953013235237 - }, - "009111": { - "activation_energy_pred": 88.88670215199818, - "activation_energy_ref": 90.65022269662586, - "activation_energy_abs_error": 1.7635205446276814, - "enthalpy_of_reaction_pred": 72.58217406534823, - "enthalpy_of_reaction_ref": 78.37670874138712, - "enthalpy_of_reaction_abs_error": 5.794534676038893 - }, - "010800": { - "activation_energy_pred": 106.15959309463506, - "activation_energy_ref": 108.88530849025119, - "activation_energy_abs_error": 2.7257153956161346, - "enthalpy_of_reaction_pred": 74.42881951160962, - "enthalpy_of_reaction_ref": 75.59371285990346, - "enthalpy_of_reaction_abs_error": 1.1648933482938446 - }, - "009323": { - "activation_energy_pred": 79.38323412358295, - "activation_energy_ref": 81.57130689712358, - "activation_energy_abs_error": 2.1880727735406253, - "enthalpy_of_reaction_pred": 64.27226955708466, - "enthalpy_of_reaction_ref": 49.703060332190944, - "enthalpy_of_reaction_abs_error": 14.569209224893712 - }, - "003619": { - "activation_energy_pred": 82.99770478368737, - "activation_energy_ref": 84.05201685498469, - "activation_energy_abs_error": 1.0543120712973177, - "enthalpy_of_reaction_pred": 59.30659491190454, - "enthalpy_of_reaction_ref": 58.923228822881356, - "enthalpy_of_reaction_abs_error": 0.38336608902318403 - }, - "001972": { - "activation_energy_pred": 77.31138801309862, - "activation_energy_ref": 78.67097747867228, - "activation_energy_abs_error": 1.359589465573663, - "enthalpy_of_reaction_pred": 30.19940906658303, - "enthalpy_of_reaction_ref": 31.214991154061863, - "enthalpy_of_reaction_abs_error": 1.0155820874788333 - }, - "010493": { - "activation_energy_pred": 83.90976747361128, - "activation_energy_ref": 84.58633763855323, - "activation_energy_abs_error": 0.6765701649419498, - "enthalpy_of_reaction_pred": 59.92589673839393, - "enthalpy_of_reaction_ref": 60.11156788057997, - "enthalpy_of_reaction_abs_error": 0.1856711421860382 - }, - "007424": { - "activation_energy_pred": 135.93112089924398, - "activation_energy_ref": 137.29212074182578, - "activation_energy_abs_error": 1.3609998425818048, - "enthalpy_of_reaction_pred": 17.408011341118254, - "enthalpy_of_reaction_ref": 18.244752388476627, - "enthalpy_of_reaction_abs_error": 0.8367410473583732 - }, - "011541": { - "activation_energy_pred": 82.7950241859071, - "activation_energy_ref": 84.83279712108197, - "activation_energy_abs_error": 2.0377729351748712, - "enthalpy_of_reaction_pred": 67.49263905486441, - "enthalpy_of_reaction_ref": 70.35468922631117, - "enthalpy_of_reaction_abs_error": 2.8620501714467537 - }, - "003084": { - "activation_energy_pred": 66.29907553468365, - "activation_energy_ref": 68.93612529689563, - "activation_energy_abs_error": 2.637049762211973, - "enthalpy_of_reaction_pred": 63.348946833924856, - "enthalpy_of_reaction_ref": 63.23390229893266, - "enthalpy_of_reaction_abs_error": 0.1150445349921938 - }, - "002156": { - "activation_energy_pred": 73.19021585863084, - "activation_energy_ref": 74.88844237485318, - "activation_energy_abs_error": 1.6982265162223484, - "enthalpy_of_reaction_pred": 12.678797393367859, - "enthalpy_of_reaction_ref": 16.331517801474547, - "enthalpy_of_reaction_abs_error": 3.6527204081066884 - }, - "000601": { - "activation_energy_pred": 93.75103649828816, - "activation_energy_ref": 95.77863956909277, - "activation_energy_abs_error": 2.0276030708046164, - "enthalpy_of_reaction_pred": 71.3660904787539, - "enthalpy_of_reaction_ref": 67.67940584410098, - "enthalpy_of_reaction_abs_error": 3.68668463465292 - }, - "005373": { - "activation_energy_pred": 75.419702433981, - "activation_energy_ref": 79.38906678947387, - "activation_energy_abs_error": 3.9693643554928713, - "enthalpy_of_reaction_pred": -5.765137003036216, - "enthalpy_of_reaction_ref": -7.38541833058116, - "enthalpy_of_reaction_abs_error": 1.6202813275449444 - }, - "000433": { - "activation_energy_pred": 96.38588426919887, - "activation_energy_ref": 99.6225664325757, - "activation_energy_abs_error": 3.236682163376827, - "enthalpy_of_reaction_pred": 75.62238303176127, - "enthalpy_of_reaction_ref": 76.61786645423854, - "enthalpy_of_reaction_abs_error": 0.995483422477264 - }, - "005141": { - "activation_energy_pred": 46.188656223414, - "activation_energy_ref": 50.45739258089452, - "activation_energy_abs_error": 4.26873635748052, - "enthalpy_of_reaction_pred": -3.028948933206266, - "enthalpy_of_reaction_ref": -0.5000093197450042, - "enthalpy_of_reaction_abs_error": 2.5289396134612616 - }, - "004093": { - "activation_energy_pred": 91.29634925871505, - "activation_energy_ref": 93.25404072168749, - "activation_energy_abs_error": 1.9576914629724342, - "enthalpy_of_reaction_pred": 18.17369359935401, - "enthalpy_of_reaction_ref": 19.11931739328429, - "enthalpy_of_reaction_abs_error": 0.945623793930281 - }, - "007616": { - "activation_energy_pred": 85.50869218929438, - "activation_energy_ref": 89.41062866698485, - "activation_energy_abs_error": 3.9019364776904695, - "enthalpy_of_reaction_pred": -0.5855217268690467, - "enthalpy_of_reaction_ref": 1.4310011039779056, - "enthalpy_of_reaction_abs_error": 2.0165228308469523 - }, - "011773": { - "activation_energy_pred": 79.69851505343104, - "activation_energy_ref": 82.88951907580486, - "activation_energy_abs_error": 3.191004022373818, - "enthalpy_of_reaction_pred": 26.55115830685827, - "enthalpy_of_reaction_ref": 25.547507393028354, - "enthalpy_of_reaction_abs_error": 1.0036509138299152 - }, - "002364": { - "activation_energy_pred": 94.17891776023316, - "activation_energy_ref": 97.22509215204627, - "activation_energy_abs_error": 3.0461743918131106, - "enthalpy_of_reaction_pred": 35.67178520618472, - "enthalpy_of_reaction_ref": 36.47854300256586, - "enthalpy_of_reaction_abs_error": 0.8067577963811345 - }, - "000057": { - "activation_energy_pred": 81.4438202008314, - "activation_energy_ref": 83.31118252282613, - "activation_energy_abs_error": 1.867362321994733, - "enthalpy_of_reaction_pred": 77.49154854446533, - "enthalpy_of_reaction_ref": 78.8844915854861, - "enthalpy_of_reaction_abs_error": 1.3929430410207715 - }, - "001185": { - "activation_energy_pred": 107.47701698009041, - "activation_energy_ref": 111.48602191230748, - "activation_energy_abs_error": 4.009004932217067, - "enthalpy_of_reaction_pred": 66.27655546827009, - "enthalpy_of_reaction_ref": 69.97476118180202, - "enthalpy_of_reaction_abs_error": 3.6982057135319337 - }, - "005525": { - "activation_energy_pred": 58.462092421221314, - "activation_energy_ref": 62.00181196455378, - "activation_energy_abs_error": 3.539719543332467, - "enthalpy_of_reaction_pred": 28.53292415163014, - "enthalpy_of_reaction_ref": 25.84171902696835, - "enthalpy_of_reaction_abs_error": 2.691205124661792 - }, - "011317": { - "activation_energy_pred": 123.80406513315393, - "activation_energy_ref": 126.7302932444436, - "activation_energy_abs_error": 2.9262281112896744, - "enthalpy_of_reaction_pred": 42.39402503197198, - "enthalpy_of_reaction_ref": 41.91337129677413, - "enthalpy_of_reaction_abs_error": 0.4806537351978477 - }, - "007272": { - "activation_energy_pred": 94.71939935427508, - "activation_energy_ref": 97.56096238142345, - "activation_energy_abs_error": 2.841563027148368, - "enthalpy_of_reaction_pred": 87.69313863184652, - "enthalpy_of_reaction_ref": 85.7080290429003, - "enthalpy_of_reaction_abs_error": 1.9851095889462158 - }, - "002700": { - "activation_energy_pred": 93.2330749706598, - "activation_energy_ref": 95.49610394082265, - "activation_energy_abs_error": 2.26302897016285, - "enthalpy_of_reaction_pred": -8.467544973187614, - "enthalpy_of_reaction_ref": -9.348630343010882, - "enthalpy_of_reaction_abs_error": 0.8810853698232677 - }, - "006192": { - "activation_energy_pred": 64.88031135036726, - "activation_energy_ref": 65.5034777285764, - "activation_energy_abs_error": 0.6231663782091346, - "enthalpy_of_reaction_pred": -25.06483392327209, - "enthalpy_of_reaction_ref": -26.574723358935444, - "enthalpy_of_reaction_abs_error": 1.5098894356633537 - }, - "011125": { - "activation_energy_pred": 91.81431078634341, - "activation_energy_ref": 93.11405723111238, - "activation_energy_abs_error": 1.2997464447689708, - "enthalpy_of_reaction_pred": 23.66858980534016, - "enthalpy_of_reaction_ref": 24.677795044291997, - "enthalpy_of_reaction_abs_error": 1.0092052389518358 - }, - "008834": { - "activation_energy_pred": 101.49793934609625, - "activation_energy_ref": 118.68173955500242, - "activation_energy_abs_error": 17.183800208906177, - "enthalpy_of_reaction_pred": 99.53869356773794, - "enthalpy_of_reaction_ref": 83.16575306598679, - "enthalpy_of_reaction_abs_error": 16.372940501751145 - }, - "007040": { - "activation_energy_pred": 118.9059506872145, - "activation_energy_ref": 123.09562076537986, - "activation_energy_abs_error": 4.1896700781653635, - "enthalpy_of_reaction_pred": 43.148447256942745, - "enthalpy_of_reaction_ref": 41.97900476932409, - "enthalpy_of_reaction_abs_error": 1.169442487618653 - }, - "011919": { - "activation_energy_pred": 67.33499858994037, - "activation_energy_ref": 71.24385054016602, - "activation_energy_abs_error": 3.908851950225653, - "enthalpy_of_reaction_pred": 62.45940421044361, - "enthalpy_of_reaction_ref": 63.78186733418261, - "enthalpy_of_reaction_abs_error": 1.3224631237389985 - }, - "002532": { - "activation_energy_pred": 77.23256778065115, - "activation_energy_ref": 76.48442211406655, - "activation_energy_abs_error": 0.7481456665846054, - "enthalpy_of_reaction_pred": 33.84765982630779, - "enthalpy_of_reaction_ref": 18.864848882134538, - "enthalpy_of_reaction_abs_error": 14.982810944173252 - }, - "008008": { - "activation_energy_pred": 86.03791375012952, - "activation_energy_ref": 87.95375089312438, - "activation_energy_abs_error": 1.9158371429948602, - "enthalpy_of_reaction_pred": 56.80686753950431, - "enthalpy_of_reaction_ref": 57.43445217082626, - "enthalpy_of_reaction_abs_error": 0.6275846313219517 - }, - "000265": { - "activation_energy_pred": 85.81271308593568, - "activation_energy_ref": 89.16755648053368, - "activation_energy_abs_error": 3.3548433945979923, - "enthalpy_of_reaction_pred": 35.435324508784106, - "enthalpy_of_reaction_ref": 34.996832357894164, - "enthalpy_of_reaction_abs_error": 0.4384921508899424 - }, - "005717": { - "activation_energy_pred": 75.32962216832675, - "activation_energy_ref": 77.01835547332303, - "activation_energy_abs_error": 1.6887333049962763, - "enthalpy_of_reaction_pred": 65.73607387422817, - "enthalpy_of_reaction_ref": 64.68967233039439, - "enthalpy_of_reaction_abs_error": 1.046401543833781 - }, - "001171": { - "activation_energy_pred": 87.9521193956607, - "activation_energy_ref": 89.28284483868629, - "activation_energy_abs_error": 1.3307254430255853, - "enthalpy_of_reaction_pred": 52.13395375775872, - "enthalpy_of_reaction_ref": 54.393514638912166, - "enthalpy_of_reaction_abs_error": 2.2595608811534476 - }, - "004403": { - "activation_energy_pred": 78.89905269560404, - "activation_energy_ref": 78.87632222817047, - "activation_energy_abs_error": 0.02273046743357554, - "enthalpy_of_reaction_pred": 56.108745480538346, - "enthalpy_of_reaction_ref": 54.14730804273859, - "enthalpy_of_reaction_abs_error": 1.9614374377997592 - }, - "006354": { - "activation_energy_pred": 78.50495153327938, - "activation_energy_ref": 81.2035613838816, - "activation_energy_abs_error": 2.6986098506022245, - "enthalpy_of_reaction_pred": 14.953324101574253, - "enthalpy_of_reaction_ref": 15.682375840551686, - "enthalpy_of_reaction_abs_error": 0.7290517389774323 - }, - "007286": { - "activation_energy_pred": 83.79716714151436, - "activation_energy_ref": 85.76012211648049, - "activation_energy_abs_error": 1.9629549749661237, - "enthalpy_of_reaction_pred": 35.53666480764514, - "enthalpy_of_reaction_ref": 35.63854981525219, - "enthalpy_of_reaction_abs_error": 0.1018850076070521 - }, - "010231": { - "activation_energy_pred": 68.43848184440867, - "activation_energy_ref": 65.68366825973499, - "activation_energy_abs_error": 2.754813584673684, - "enthalpy_of_reaction_pred": 23.240708543395158, - "enthalpy_of_reaction_ref": 23.238136631640373, - "enthalpy_of_reaction_abs_error": 0.0025719117547851056 - }, - "003626": { - "activation_energy_pred": 80.72317807545187, - "activation_energy_ref": 81.679743416782, - "activation_energy_abs_error": 0.9565653413301334, - "enthalpy_of_reaction_pred": 58.349492089124396, - "enthalpy_of_reaction_ref": 56.7302601862757, - "enthalpy_of_reaction_abs_error": 1.6192319028486963 - }, - "006166": { - "activation_energy_pred": 58.991313982056454, - "activation_energy_ref": 57.676204830408096, - "activation_energy_abs_error": 1.3151091516483575, - "enthalpy_of_reaction_pred": 23.35330887552118, - "enthalpy_of_reaction_ref": 24.968638082034886, - "enthalpy_of_reaction_abs_error": 1.6153292065137066 - }, - "009912": { - "activation_energy_pred": 90.68830746543244, - "activation_energy_ref": 96.51116078160703, - "activation_energy_abs_error": 5.822853316174587, - "enthalpy_of_reaction_pred": 54.9714821264206, - "enthalpy_of_reaction_ref": 55.40194918421912, - "enthalpy_of_reaction_abs_error": 0.43046705779852346 - }, - "010003": { - "activation_energy_pred": 129.62550230219495, - "activation_energy_ref": 157.12407231802354, - "activation_energy_abs_error": 27.49857001582859, - "enthalpy_of_reaction_pred": 141.6962579022802, - "enthalpy_of_reaction_ref": 55.23434624163201, - "enthalpy_of_reaction_abs_error": 86.46191166064818 - }, - "003414": { - "activation_energy_pred": 119.07485118537443, - "activation_energy_ref": 119.66149541235063, - "activation_energy_abs_error": 0.5866442269762047, - "enthalpy_of_reaction_pred": 37.63103098454303, - "enthalpy_of_reaction_ref": 38.8745453969168, - "enthalpy_of_reaction_abs_error": 1.24351441237377 - }, - "007888": { - "activation_energy_pred": 74.09101851531886, - "activation_energy_ref": 77.84727117361035, - "activation_energy_abs_error": 3.756252658291487, - "enthalpy_of_reaction_pred": 41.95488373679109, - "enthalpy_of_reaction_ref": 39.070612670242554, - "enthalpy_of_reaction_abs_error": 2.8842710665485356 - }, - "000291": { - "activation_energy_pred": 125.20030925108586, - "activation_energy_ref": 126.44380211029784, - "activation_energy_abs_error": 1.2434928592119832, - "enthalpy_of_reaction_pred": 33.56615899608005, - "enthalpy_of_reaction_ref": 31.555243658425752, - "enthalpy_of_reaction_abs_error": 2.0109153376542963 - }, - "001343": { - "activation_energy_pred": 102.71402293266146, - "activation_energy_ref": 100.63818307453766, - "activation_energy_abs_error": 2.0758398581238, - "enthalpy_of_reaction_pred": 104.23412741586799, - "enthalpy_of_reaction_ref": 92.2635113428114, - "enthalpy_of_reaction_abs_error": 11.97061607305659 - }, - "004631": { - "activation_energy_pred": 136.56168275899836, - "activation_energy_ref": 141.12465385338874, - "activation_energy_abs_error": 4.562971094390377, - "enthalpy_of_reaction_pred": 88.35748059119214, - "enthalpy_of_reaction_ref": 91.43330717738718, - "enthalpy_of_reaction_abs_error": 3.075826586195035 - }, - "010467": { - "activation_energy_pred": 91.31886932515772, - "activation_energy_ref": 88.59412497817539, - "activation_energy_abs_error": 2.724744346982334, - "enthalpy_of_reaction_pred": 21.12382230014191, - "enthalpy_of_reaction_ref": 19.645929850754328, - "enthalpy_of_reaction_abs_error": 1.477892449387582 - }, - "006502": { - "activation_energy_pred": 102.21858147147577, - "activation_energy_ref": 101.64525868542842, - "activation_energy_abs_error": 0.5733227860473562, - "enthalpy_of_reaction_pred": 96.92636586324079, - "enthalpy_of_reaction_ref": 90.93957314037834, - "enthalpy_of_reaction_abs_error": 5.986792722862447 - }, - "008498": { - "activation_energy_pred": 121.74347905590548, - "activation_energy_ref": 121.38765939188306, - "activation_energy_abs_error": 0.3558196640224196, - "enthalpy_of_reaction_pred": 44.36453084353707, - "enthalpy_of_reaction_ref": 43.76866812445223, - "enthalpy_of_reaction_abs_error": 0.5958627190848347 - }, - "003070": { - "activation_energy_pred": 46.796698016667506, - "activation_energy_ref": 49.293461946595926, - "activation_energy_abs_error": 2.49676392992842, - "enthalpy_of_reaction_pred": 14.05252144485712, - "enthalpy_of_reaction_ref": 14.796116130368318, - "enthalpy_of_reaction_abs_error": 0.7435946855111979 - }, - "001727": { - "activation_energy_pred": 87.67061856543296, - "activation_energy_ref": 87.9382369768864, - "activation_energy_abs_error": 0.2676184114534408, - "enthalpy_of_reaction_pred": 61.88514251678134, - "enthalpy_of_reaction_ref": 61.84367217824911, - "enthalpy_of_reaction_abs_error": 0.04147033853223547 - }, - "005387": { - "activation_energy_pred": 99.0094720069028, - "activation_energy_ref": 101.24136134871515, - "activation_energy_abs_error": 2.231889341812348, - "enthalpy_of_reaction_pred": 74.91300093958853, - "enthalpy_of_reaction_ref": 73.98022541875253, - "enthalpy_of_reaction_abs_error": 0.9327755208360031 - }, - "004255": { - "activation_energy_pred": 51.41331163237919, - "activation_energy_ref": 52.85425158837461, - "activation_energy_abs_error": 1.4409399559954181, - "enthalpy_of_reaction_pred": 12.205875998566626, - "enthalpy_of_reaction_ref": 12.323048798309173, - "enthalpy_of_reaction_abs_error": 0.1171727997425478 - }, - "005989": { - "activation_energy_pred": 71.63633127577486, - "activation_energy_ref": 72.8716307641298, - "activation_energy_abs_error": 1.23529948835494, - "enthalpy_of_reaction_pred": 67.07601782612619, - "enthalpy_of_reaction_ref": 67.4537784831482, - "enthalpy_of_reaction_abs_error": 0.3777606570220087 - }, - "001515": { - "activation_energy_pred": 66.72695679662866, - "activation_energy_ref": 69.52467086640536, - "activation_energy_abs_error": 2.7977140697767027, - "enthalpy_of_reaction_pred": -27.451960963604506, - "enthalpy_of_reaction_ref": -26.685982729919488, - "enthalpy_of_reaction_abs_error": 0.7659782336850185 - }, - "004067": { - "activation_energy_pred": 128.56705918055377, - "activation_energy_ref": 145.30202066485072, - "activation_energy_abs_error": 16.734961484296946, - "enthalpy_of_reaction_pred": 81.11727923777653, - "enthalpy_of_reaction_ref": 88.37797006062465, - "enthalpy_of_reaction_abs_error": 7.260690822848119 - }, - "010655": { - "activation_energy_pred": 127.05821473058313, - "activation_energy_ref": 130.01615317445248, - "activation_energy_abs_error": 2.9579384438693523, - "enthalpy_of_reaction_pred": 85.44113199002459, - "enthalpy_of_reaction_ref": 86.89792589272838, - "enthalpy_of_reaction_abs_error": 1.4567939027037937 - }, - "011787": { - "activation_energy_pred": 93.09795457217842, - "activation_energy_ref": 92.63195684284437, - "activation_energy_abs_error": 0.4659977293340489, - "enthalpy_of_reaction_pred": 62.13286324735964, - "enthalpy_of_reaction_ref": 60.56461539704469, - "enthalpy_of_reaction_abs_error": 1.5682478503149468 - }, - "006730": { - "activation_energy_pred": 101.5880196117505, - "activation_energy_ref": 103.37163093526033, - "activation_energy_abs_error": 1.783611323509831, - "enthalpy_of_reaction_pred": 22.2948657538509, - "enthalpy_of_reaction_ref": 21.51758835982764, - "enthalpy_of_reaction_abs_error": 0.7772773940232582 - }, - "003242": { - "activation_energy_pred": 92.03951145050814, - "activation_energy_ref": 93.22402418361162, - "activation_energy_abs_error": 1.1845127331034746, - "enthalpy_of_reaction_pred": 25.729175882588606, - "enthalpy_of_reaction_ref": 25.033629110374022, - "enthalpy_of_reaction_abs_error": 0.695546772214584 - }, - "009778": { - "activation_energy_pred": 69.47440489963628, - "activation_energy_ref": 72.08922135803732, - "activation_energy_abs_error": 2.6148164584010374, - "enthalpy_of_reaction_pred": 66.34411566753988, - "enthalpy_of_reaction_ref": 68.78315367843607, - "enthalpy_of_reaction_abs_error": 2.4390380108961836 - }, - "002390": { - "activation_energy_pred": 50.89535010475083, - "activation_energy_ref": 52.29750148355379, - "activation_energy_abs_error": 1.4021513788029552, - "enthalpy_of_reaction_pred": 4.729213947779499, - "enthalpy_of_reaction_ref": 5.205133605195442, - "enthalpy_of_reaction_abs_error": 0.4759196574159432 - }, - "010209": { - "activation_energy_pred": 68.70872264142963, - "activation_energy_ref": 70.995484056446, - "activation_energy_abs_error": 2.2867614150163718, - "enthalpy_of_reaction_pred": 12.29595626424998, - "enthalpy_of_reaction_ref": 14.254886969720246, - "enthalpy_of_reaction_abs_error": 1.9589307054702658 - }, - "009324": { - "activation_energy_pred": 119.91935367602855, - "activation_energy_ref": 136.61344762137742, - "activation_energy_abs_error": 16.694093945348868, - "enthalpy_of_reaction_pred": 112.05985049615265, - "enthalpy_of_reaction_ref": 76.48479698828305, - "enthalpy_of_reaction_abs_error": 35.5750535078696 - }, - "001149": { - "activation_energy_pred": 81.98430179484421, - "activation_energy_ref": 84.99404333007988, - "activation_energy_abs_error": 3.009741535235662, - "enthalpy_of_reaction_pred": 18.556534728442784, - "enthalpy_of_reaction_ref": 17.944898440531688, - "enthalpy_of_reaction_abs_error": 0.6116362879110966 - }, - "001975": { - "activation_energy_pred": 119.23249165029847, - "activation_energy_ref": 120.2305374861462, - "activation_energy_abs_error": 0.9980458358477335, - "enthalpy_of_reaction_pred": 37.23692982221837, - "enthalpy_of_reaction_ref": 39.08420985878911, - "enthalpy_of_reaction_abs_error": 1.8472800365707371 - }, - "004609": { - "activation_energy_pred": 55.55700385331875, - "activation_energy_ref": 57.40676708132378, - "activation_energy_abs_error": 1.8497632280050311, - "enthalpy_of_reaction_pred": 31.314152354287216, - "enthalpy_of_reaction_ref": 33.113368074264145, - "enthalpy_of_reaction_abs_error": 1.799215719976928 - }, - "009116": { - "activation_energy_pred": 55.73716438465635, - "activation_energy_ref": 55.279773847112665, - "activation_energy_abs_error": 0.45739053754368797, - "enthalpy_of_reaction_pred": 26.055716845672578, - "enthalpy_of_reaction_ref": 25.910770606191363, - "enthalpy_of_reaction_abs_error": 0.14494623948121443 - }, - "006962": { - "activation_energy_pred": 95.53012174530886, - "activation_energy_ref": 102.29448492082884, - "activation_energy_abs_error": 6.764363175519975, - "enthalpy_of_reaction_pred": 18.466454462788533, - "enthalpy_of_reaction_ref": 19.62627217589761, - "enthalpy_of_reaction_abs_error": 1.1598177131090779 - }, - "010807": { - "activation_energy_pred": 89.59608424417092, - "activation_energy_ref": 92.45428990366054, - "activation_energy_abs_error": 2.858205659489613, - "enthalpy_of_reaction_pred": 2.7812282026279718, - "enthalpy_of_reaction_ref": 3.0584412177850027, - "enthalpy_of_reaction_abs_error": 0.2772130151570309 - }, - "003874": { - "activation_energy_pred": 61.378441022359766, - "activation_energy_ref": 65.89737005461939, - "activation_energy_abs_error": 4.518929032259621, - "enthalpy_of_reaction_pred": 51.323231366695836, - "enthalpy_of_reaction_ref": 53.704293021786725, - "enthalpy_of_reaction_abs_error": 2.381061655090889 - }, - "003048": { - "activation_energy_pred": 65.75859394067083, - "activation_energy_ref": 68.28696764825145, - "activation_energy_abs_error": 2.528373707580613, - "enthalpy_of_reaction_pred": -14.761903537029866, - "enthalpy_of_reaction_ref": -13.768250503897434, - "enthalpy_of_reaction_abs_error": 0.993653033132432 - }, - "009572": { - "activation_energy_pred": 84.72048986464506, - "activation_energy_ref": 99.74754008534364, - "activation_energy_abs_error": 15.027050220698584, - "enthalpy_of_reaction_pred": 2.060586077248445, - "enthalpy_of_reaction_ref": 2.400648160575656, - "enthalpy_of_reaction_abs_error": 0.34006208332721144 - }, - "006708": { - "activation_energy_pred": 71.3660904787539, - "activation_energy_ref": 70.49043018824887, - "activation_energy_abs_error": 0.8756602905050386, - "enthalpy_of_reaction_pred": 50.354868510738015, - "enthalpy_of_reaction_ref": 52.72621851332951, - "enthalpy_of_reaction_abs_error": 2.371350002591498 - }, - "008692": { - "activation_energy_pred": 103.02930386253865, - "activation_energy_ref": 102.87306356945192, - "activation_energy_abs_error": 0.15624029308673926, - "enthalpy_of_reaction_pred": 40.87392054873635, - "enthalpy_of_reaction_ref": 37.10685899161035, - "enthalpy_of_reaction_abs_error": 3.7670615571259987 - }, - "009740": { - "activation_energy_pred": 74.23739894703613, - "activation_energy_ref": 71.67108325907611, - "activation_energy_abs_error": 2.5663156879600137, - "enthalpy_of_reaction_pred": 46.63905755174346, - "enthalpy_of_reaction_ref": 45.93563000834547, - "enthalpy_of_reaction_abs_error": 0.7034275433979928 - }, - "004863": { - "activation_energy_pred": 59.880856605566805, - "activation_energy_ref": 61.750768776546465, - "activation_energy_abs_error": 1.86991217097966, - "enthalpy_of_reaction_pred": 6.170498198567657, - "enthalpy_of_reaction_ref": 7.6358288007904775, - "enthalpy_of_reaction_abs_error": 1.4653306022228207 - }, - "000639": { - "activation_energy_pred": 86.48831507845898, - "activation_energy_ref": 86.42553489541751, - "activation_energy_abs_error": 0.06278018304146826, - "enthalpy_of_reaction_pred": 27.125420000520535, - "enthalpy_of_reaction_ref": 27.429898509959457, - "enthalpy_of_reaction_abs_error": 0.30447850943892263 - }, - "004299": { - "activation_energy_pred": 136.4040422940452, - "activation_energy_ref": 143.18860504083568, - "activation_energy_abs_error": 6.7845627467904706, - "enthalpy_of_reaction_pred": 67.5601992541051, - "enthalpy_of_reaction_ref": 66.35294718720252, - "enthalpy_of_reaction_abs_error": 1.2072520669025835 - }, - "003880": { - "activation_energy_pred": 86.02665371689363, - "activation_energy_ref": 87.48323207025533, - "activation_energy_abs_error": 1.4565783533616923, - "enthalpy_of_reaction_pred": 28.195123155368492, - "enthalpy_of_reaction_ref": 27.91279301146278, - "enthalpy_of_reaction_abs_error": 0.28233014390571043 - }, - "011579": { - "activation_energy_pred": 118.725790155906, - "activation_energy_ref": 120.33360152089153, - "activation_energy_abs_error": 1.6078113649855368, - "enthalpy_of_reaction_pred": 18.17369359935401, - "enthalpy_of_reaction_ref": 18.576243292161962, - "enthalpy_of_reaction_abs_error": 0.40254969280795194 - }, - "002952": { - "activation_energy_pred": 113.88397587600048, - "activation_energy_ref": 113.64583897366538, - "activation_energy_abs_error": 0.23813690233509988, - "enthalpy_of_reaction_pred": 34.56830195168732, - "enthalpy_of_reaction_ref": 36.58481160266092, - "enthalpy_of_reaction_abs_error": 2.016509650973603 - }, - "008454": { - "activation_energy_pred": 107.2405562826898, - "activation_energy_ref": 117.31048795569222, - "activation_energy_abs_error": 10.06993167300243, - "enthalpy_of_reaction_pred": 35.98706613603281, - "enthalpy_of_reaction_ref": 37.010033593018306, - "enthalpy_of_reaction_abs_error": 1.0229674569854978 - }, - "009586": { - "activation_energy_pred": 55.759684451069916, - "activation_energy_ref": 53.793231505085714, - "activation_energy_abs_error": 1.9664529459842015, - "enthalpy_of_reaction_pred": 39.22995570022613, - "enthalpy_of_reaction_ref": 37.65158212481765, - "enthalpy_of_reaction_abs_error": 1.5783735754084773 - }, - "010699": { - "activation_energy_pred": 86.92745637361077, - "activation_energy_ref": 88.59322594531113, - "activation_energy_abs_error": 1.6657695717003662, - "enthalpy_of_reaction_pred": 24.096471067285165, - "enthalpy_of_reaction_ref": 19.1975888433808, - "enthalpy_of_reaction_abs_error": 4.898882223904366 - }, - "008666": { - "activation_energy_pred": 104.98854964086786, - "activation_energy_ref": 105.91798082902096, - "activation_energy_abs_error": 0.929431188153103, - "enthalpy_of_reaction_pred": 14.885763902304461, - "enthalpy_of_reaction_ref": 14.500873435667017, - "enthalpy_of_reaction_abs_error": 0.38489046663744375 - }, - "005945": { - "activation_energy_pred": 81.4438202008314, - "activation_energy_ref": 81.65538845723495, - "activation_energy_abs_error": 0.21156825640355237, - "enthalpy_of_reaction_pred": 63.79934816228342, - "enthalpy_of_reaction_ref": 61.211969646275975, - "enthalpy_of_reaction_abs_error": 2.5873785160074476 - }, - "004897": { - "activation_energy_pred": 113.21963391668396, - "activation_energy_ref": 117.25762348473654, - "activation_energy_abs_error": 4.037989568052581, - "enthalpy_of_reaction_pred": 79.95749581724522, - "enthalpy_of_reaction_ref": 82.36478136555525, - "enthalpy_of_reaction_abs_error": 2.4072855483100284 - }, - "005179": { - "activation_energy_pred": 70.64544835337438, - "activation_energy_ref": 71.26120889489539, - "activation_energy_abs_error": 0.6157605415210128, - "enthalpy_of_reaction_pred": 24.53561236243695, - "enthalpy_of_reaction_ref": 24.449960167810787, - "enthalpy_of_reaction_abs_error": 0.08565219462616369 - }, - "006398": { - "activation_energy_pred": 77.04114721610676, - "activation_energy_ref": 77.74266522258404, - "activation_energy_abs_error": 0.7015180064772721, - "enthalpy_of_reaction_pred": 65.80363407349796, - "enthalpy_of_reaction_ref": 52.662042996205855, - "enthalpy_of_reaction_abs_error": 13.141591077292105 - }, - "002738": { - "activation_energy_pred": 46.7403978506336, - "activation_energy_ref": 48.62170598836383, - "activation_energy_abs_error": 1.8813081377302296, - "enthalpy_of_reaction_pred": -17.892192769155372, - "enthalpy_of_reaction_ref": -20.186248683399754, - "enthalpy_of_reaction_abs_error": 2.2940559142443817 - }, - "008202": { - "activation_energy_pred": 80.73443810865865, - "activation_energy_ref": 82.2971824707056, - "activation_energy_abs_error": 1.5627443620469421, - "enthalpy_of_reaction_pred": 15.809086625435157, - "enthalpy_of_reaction_ref": 17.720361000712728, - "enthalpy_of_reaction_abs_error": 1.9112743752775714 - }, - "000853": { - "activation_energy_pred": 69.12534387016785, - "activation_energy_ref": 71.48174558542087, - "activation_energy_abs_error": 2.356401715253014, - "enthalpy_of_reaction_pred": 65.39827287799562, - "enthalpy_of_reaction_ref": 66.57031627278775, - "enthalpy_of_reaction_abs_error": 1.1720433947921265 - }, - "001981": { - "activation_energy_pred": 92.51243284530938, - "activation_energy_ref": 92.66672714153538, - "activation_energy_abs_error": 0.15429429622599855, - "enthalpy_of_reaction_pred": 59.10391431415337, - "enthalpy_of_reaction_ref": 55.8461595478293, - "enthalpy_of_reaction_abs_error": 3.2577547663240694 - }, - "007078": { - "activation_energy_pred": 99.78641429831623, - "activation_energy_ref": 99.41452665548422, - "activation_energy_abs_error": 0.37188764283200726, - "enthalpy_of_reaction_pred": 92.46739271245315, - "enthalpy_of_reaction_ref": 87.078296268126, - "enthalpy_of_reaction_abs_error": 5.389096444327151 - }, - "011921": { - "activation_energy_pred": 100.60839672255679, - "activation_energy_ref": 101.66903263394488, - "activation_energy_abs_error": 1.0606359113880899, - "enthalpy_of_reaction_pred": 19.693798082560534, - "enthalpy_of_reaction_ref": 21.327375435939757, - "enthalpy_of_reaction_abs_error": 1.6335773533792235 - }, - "006996": { - "activation_energy_pred": 96.04808327293722, - "activation_energy_ref": 98.00796327955322, - "activation_energy_abs_error": 1.9598800066160038, - "enthalpy_of_reaction_pred": 35.33398420989397, - "enthalpy_of_reaction_ref": 37.11875148792751, - "enthalpy_of_reaction_abs_error": 1.7847672780335415 - }, - "007844": { - "activation_energy_pred": 83.30172568029957, - "activation_energy_ref": 87.68790343930596, - "activation_energy_abs_error": 4.386177759006387, - "enthalpy_of_reaction_pred": -3.9635316895728465, - "enthalpy_of_reaction_ref": -3.0819452117721085, - "enthalpy_of_reaction_abs_error": 0.8815864778007381 - }, - "008030": { - "activation_energy_pred": 94.11135756099247, - "activation_energy_ref": 94.11637958337087, - "activation_energy_abs_error": 0.0050220223783981055, - "enthalpy_of_reaction_pred": 28.442843886004994, - "enthalpy_of_reaction_ref": 27.386560573766474, - "enthalpy_of_reaction_abs_error": 1.05628331223852 - }, - "001512": { - "activation_energy_pred": 84.19126830380992, - "activation_energy_ref": 86.02149592983187, - "activation_energy_abs_error": 1.8302276260219514, - "enthalpy_of_reaction_pred": -24.09647106731427, - "enthalpy_of_reaction_ref": -23.237898617371684, - "enthalpy_of_reaction_abs_error": 0.8585724499425851 - }, - "004060": { - "activation_energy_pred": 92.89527397439815, - "activation_energy_ref": 95.59742425230797, - "activation_energy_abs_error": 2.7021502779098228, - "enthalpy_of_reaction_pred": 105.48399110208265, - "enthalpy_of_reaction_ref": 84.84910671919351, - "enthalpy_of_reaction_abs_error": 20.63488438288914 - }, - "010652": { - "activation_energy_pred": 66.2765554682992, - "activation_energy_ref": 65.09119786965312, - "activation_energy_abs_error": 1.1853575986460783, - "enthalpy_of_reaction_pred": 10.67451148215332, - "enthalpy_of_reaction_ref": 8.49914996579173, - "enthalpy_of_reaction_abs_error": 2.1753615163615905 - }, - "006737": { - "activation_energy_pred": 87.6480984989903, - "activation_energy_ref": 89.67769706592662, - "activation_energy_abs_error": 2.029598566936329, - "enthalpy_of_reaction_pred": 84.6304095989617, - "enthalpy_of_reaction_ref": 86.01941121794516, - "enthalpy_of_reaction_abs_error": 1.3890016189834569 - }, - "011780": { - "activation_energy_pred": 56.68300717420061, - "activation_energy_ref": 58.62484720040811, - "activation_energy_abs_error": 1.941840026207501, - "enthalpy_of_reaction_pred": 8.490065039601177, - "enthalpy_of_reaction_ref": 7.757461467786925, - "enthalpy_of_reaction_abs_error": 0.7326035718142521 - }, - "003245": { - "activation_energy_pred": 86.73603580906638, - "activation_energy_ref": 88.55122535731061, - "activation_energy_abs_error": 1.8151895482442342, - "enthalpy_of_reaction_pred": 8.321164541441249, - "enthalpy_of_reaction_ref": 9.86386862694053, - "enthalpy_of_reaction_abs_error": 1.542704085499281 - }, - "002397": { - "activation_energy_pred": 74.0684984489053, - "activation_energy_ref": 75.38787275445065, - "activation_energy_abs_error": 1.3193743055453524, - "enthalpy_of_reaction_pred": 22.925427613547072, - "enthalpy_of_reaction_ref": 26.947406618564855, - "enthalpy_of_reaction_abs_error": 4.0219790050177835 - }, - "010460": { - "activation_energy_pred": 63.14626623617369, - "activation_energy_ref": 65.36136384346173, - "activation_energy_abs_error": 2.215097607288044, - "enthalpy_of_reaction_pred": -0.9233227231306955, - "enthalpy_of_reaction_ref": -2.562146942160325, - "enthalpy_of_reaction_abs_error": 1.6388242190296296 - }, - "002999": { - "activation_energy_pred": 85.01325072807958, - "activation_energy_ref": 85.31614104480832, - "activation_energy_abs_error": 0.30289031672873534, - "enthalpy_of_reaction_pred": 19.006936056830455, - "enthalpy_of_reaction_ref": 18.50509708636673, - "enthalpy_of_reaction_abs_error": 0.5018389704637229 - }, - "006505": { - "activation_energy_pred": 71.1859299474163, - "activation_energy_ref": 74.76738243582076, - "activation_energy_abs_error": 3.581452488404466, - "enthalpy_of_reaction_pred": 41.43692220916273, - "enthalpy_of_reaction_ref": 38.53691287001129, - "enthalpy_of_reaction_abs_error": 2.9000093391514383 - }, - "003077": { - "activation_energy_pred": 94.5842789557646, - "activation_energy_ref": 95.93357535489486, - "activation_energy_abs_error": 1.3492963991302531, - "enthalpy_of_reaction_pred": 43.53128838606062, - "enthalpy_of_reaction_ref": 41.499346836062614, - "enthalpy_of_reaction_abs_error": 2.0319415499980096 - }, - "001720": { - "activation_energy_pred": 70.0148864936782, - "activation_energy_ref": 71.49431993355392, - "activation_energy_abs_error": 1.47943343987572, - "enthalpy_of_reaction_pred": 10.516871017229278, - "enthalpy_of_reaction_ref": 11.520924551266944, - "enthalpy_of_reaction_abs_error": 1.0040535340376664 - }, - "005380": { - "activation_energy_pred": 46.25621642265469, - "activation_energy_ref": 46.12127372217947, - "activation_energy_abs_error": 0.1349427004752215, - "enthalpy_of_reaction_pred": 25.51523525165976, - "enthalpy_of_reaction_ref": 23.22619638190372, - "enthalpy_of_reaction_abs_error": 2.289038869756041 - }, - "004252": { - "activation_energy_pred": 62.72964500746457, - "activation_energy_ref": 67.3110065915389, - "activation_energy_abs_error": 4.58136158407433, - "enthalpy_of_reaction_pred": 30.041768601658987, - "enthalpy_of_reaction_ref": 25.716593077697325, - "enthalpy_of_reaction_abs_error": 4.325175523961661 - }, - "009915": { - "activation_energy_pred": 79.33819399072672, - "activation_energy_ref": 81.58896677006851, - "activation_energy_abs_error": 2.250772779341787, - "enthalpy_of_reaction_pred": 32.81173677108018, - "enthalpy_of_reaction_ref": 33.8203792705317, - "enthalpy_of_reaction_abs_error": 1.0086424994515255 - }, - "006161": { - "activation_energy_pred": 90.60948723298497, - "activation_energy_ref": 91.39341094222618, - "activation_energy_abs_error": 0.7839237092412077, - "enthalpy_of_reaction_pred": 74.21487888065167, - "enthalpy_of_reaction_ref": 74.54098292443086, - "enthalpy_of_reaction_abs_error": 0.3261040437791962 - }, - "010004": { - "activation_energy_pred": 38.666954039770644, - "activation_energy_ref": 35.95658760657534, - "activation_energy_abs_error": 2.710366433195304, - "enthalpy_of_reaction_pred": 24.45679212998948, - "enthalpy_of_reaction_ref": 24.649084290635074, - "enthalpy_of_reaction_abs_error": 0.19229216064559296 - }, - "009129": { - "activation_energy_pred": 92.61377314417041, - "activation_energy_ref": 95.61536361795152, - "activation_energy_abs_error": 3.001590473781107, - "enthalpy_of_reaction_pred": -13.590860083291773, - "enthalpy_of_reaction_ref": -12.718486617377494, - "enthalpy_of_reaction_abs_error": 0.8723734659142792 - }, - "010838": { - "activation_energy_pred": 87.80573896391434, - "activation_energy_ref": 88.59568891997333, - "activation_energy_abs_error": 0.7899499560589902, - "enthalpy_of_reaction_pred": 65.48835314364987, - "enthalpy_of_reaction_ref": 60.27249079680769, - "enthalpy_of_reaction_abs_error": 5.2158623468421865 - }, - "003413": { - "activation_energy_pred": 80.80199830792844, - "activation_energy_ref": 82.3672324802319, - "activation_energy_abs_error": 1.5652341723034624, - "enthalpy_of_reaction_pred": 65.17307221380179, - "enthalpy_of_reaction_ref": 66.94318263963214, - "enthalpy_of_reaction_abs_error": 1.770110425830353 - }, - "000296": { - "activation_energy_pred": 77.35642814595485, - "activation_energy_ref": 79.70174684238737, - "activation_energy_abs_error": 2.345318696432514, - "enthalpy_of_reaction_pred": 56.23260584581294, - "enthalpy_of_reaction_ref": 54.65690583238029, - "enthalpy_of_reaction_abs_error": 1.5757000134326518 - }, - "001344": { - "activation_energy_pred": 82.36714292396209, - "activation_energy_ref": 86.06031479398371, - "activation_energy_abs_error": 3.693171870021615, - "enthalpy_of_reaction_pred": -0.3715810959110968, - "enthalpy_of_reaction_ref": 0.041484022280201316, - "enthalpy_of_reaction_abs_error": 0.4130651181912981 - }, - "004636": { - "activation_energy_pred": 67.52641915448476, - "activation_energy_ref": 69.75041688940837, - "activation_energy_abs_error": 2.223997734923614, - "enthalpy_of_reaction_pred": 34.0278203576745, - "enthalpy_of_reaction_ref": 35.647697083244566, - "enthalpy_of_reaction_abs_error": 1.619876725570066 - }, - "001176": { - "activation_energy_pred": 72.2894132019137, - "activation_energy_ref": 73.8080198825919, - "activation_energy_abs_error": 1.5186066806782037, - "enthalpy_of_reaction_pred": 28.98332548001781, - "enthalpy_of_reaction_ref": 30.903537191887153, - "enthalpy_of_reaction_abs_error": 1.9202117118693423 - }, - "004404": { - "activation_energy_pred": 46.52645721967565, - "activation_energy_ref": 46.19055189512437, - "activation_energy_abs_error": 0.33590532455127686, - "enthalpy_of_reaction_pred": 17.43053140756092, - "enthalpy_of_reaction_ref": 13.770502635336015, - "enthalpy_of_reaction_abs_error": 3.660028772224905 - }, - "000898": { - "activation_energy_pred": 94.38159835801343, - "activation_energy_ref": 97.68909215572057, - "activation_energy_abs_error": 3.3074937977071386, - "enthalpy_of_reaction_pred": -2.2970467746199574, - "enthalpy_of_reaction_ref": -2.484367208526237, - "enthalpy_of_reaction_abs_error": 0.1873204339062795 - }, - "006353": { - "activation_energy_pred": 110.93384717524168, - "activation_energy_ref": 113.01346588507295, - "activation_energy_abs_error": 2.0796187098312657, - "enthalpy_of_reaction_pred": 77.28886794668506, - "enthalpy_of_reaction_ref": 75.55456518079154, - "enthalpy_of_reaction_abs_error": 1.734302765893517 - }, - "010236": { - "activation_energy_pred": 70.10496675936156, - "activation_energy_ref": 72.67030395765323, - "activation_energy_abs_error": 2.5653371982916724, - "enthalpy_of_reaction_pred": 17.858412669505924, - "enthalpy_of_reaction_ref": 18.51247810354107, - "enthalpy_of_reaction_abs_error": 0.6540654340351466 - }, - "007281": { - "activation_energy_pred": 97.55692772293696, - "activation_energy_ref": 114.93769042161875, - "activation_energy_abs_error": 17.380762698681792, - "enthalpy_of_reaction_pred": 119.71667307830648, - "enthalpy_of_reaction_ref": 69.69403127470287, - "enthalpy_of_reaction_abs_error": 50.02264180360362 - }, - "003621": { - "activation_energy_pred": 58.946273849200225, - "activation_energy_ref": 61.568654991686344, - "activation_energy_abs_error": 2.6223811424861196, - "enthalpy_of_reaction_pred": 51.42457166558597, - "enthalpy_of_reaction_ref": 47.203421928192256, - "enthalpy_of_reaction_abs_error": 4.221149737393716 - }, - "011122": { - "activation_energy_pred": 57.52750966485473, - "activation_energy_ref": 60.66518853302114, - "activation_energy_abs_error": 3.137678868166404, - "enthalpy_of_reaction_pred": 18.016053134429967, - "enthalpy_of_reaction_ref": 18.499158399616135, - "enthalpy_of_reaction_abs_error": 0.48310526518616825 - }, - "006195": { - "activation_energy_pred": 71.59129114291864, - "activation_energy_ref": 74.95688884676201, - "activation_energy_abs_error": 3.3655977038433775, - "enthalpy_of_reaction_pred": 64.57629045369686, - "enthalpy_of_reaction_ref": 68.11875696279458, - "enthalpy_of_reaction_abs_error": 3.5424665090977214 - }, - "007047": { - "activation_energy_pred": 125.9096913432295, - "activation_energy_ref": 128.0934326525603, - "activation_energy_abs_error": 2.1837413093307987, - "enthalpy_of_reaction_pred": 90.46310680123861, - "enthalpy_of_reaction_ref": 92.97010110368137, - "enthalpy_of_reaction_abs_error": 2.506994302442763 - }, - "008833": { - "activation_energy_pred": 102.03842094013817, - "activation_energy_ref": 104.78526979393791, - "activation_energy_abs_error": 2.7468488537997473, - "enthalpy_of_reaction_pred": 39.680357028584694, - "enthalpy_of_reaction_ref": 40.04750626871828, - "enthalpy_of_reaction_abs_error": 0.3671492401335854 - }, - "002535": { - "activation_energy_pred": 107.00409558531828, - "activation_energy_ref": 119.40041332814144, - "activation_energy_abs_error": 12.396317742823157, - "enthalpy_of_reaction_pred": 2.263266675028717, - "enthalpy_of_reaction_ref": 1.8646358625846915, - "enthalpy_of_reaction_abs_error": 0.39863081244402565 - }, - "000262": { - "activation_energy_pred": 74.21487888065167, - "activation_energy_ref": 74.59818072468624, - "activation_energy_abs_error": 0.3833018440345768, - "enthalpy_of_reaction_pred": 63.99076872685691, - "enthalpy_of_reaction_ref": 64.20985789626138, - "enthalpy_of_reaction_abs_error": 0.21908916940446943 - }, - "005710": { - "activation_energy_pred": 77.55910874370602, - "activation_energy_ref": 78.84479100775206, - "activation_energy_abs_error": 1.285682264046045, - "enthalpy_of_reaction_pred": 53.28247714508325, - "enthalpy_of_reaction_ref": 55.03987610540935, - "enthalpy_of_reaction_abs_error": 1.7573989603260998 - }, - "000050": { - "activation_energy_pred": 91.36390945798485, - "activation_energy_ref": 91.96588938322384, - "activation_energy_abs_error": 0.601979925238993, - "enthalpy_of_reaction_pred": 39.45515636439086, - "enthalpy_of_reaction_ref": 40.85863238980528, - "enthalpy_of_reaction_abs_error": 1.4034760254144203 - }, - "001182": { - "activation_energy_pred": 72.69477439741604, - "activation_energy_ref": 73.18709953172947, - "activation_energy_abs_error": 0.4923251343134325, - "enthalpy_of_reaction_pred": -16.47342858480988, - "enthalpy_of_reaction_ref": -16.971010173059767, - "enthalpy_of_reaction_abs_error": 0.4975815882498864 - }, - "005522": { - "activation_energy_pred": 94.24647795947385, - "activation_energy_ref": 98.10516850964632, - "activation_energy_abs_error": 3.8586905501724686, - "enthalpy_of_reaction_pred": 13.478259751194855, - "enthalpy_of_reaction_ref": 15.124316625500796, - "enthalpy_of_reaction_abs_error": 1.6460568743059412 - }, - "011310": { - "activation_energy_pred": 80.84703844075557, - "activation_energy_ref": 82.59733705836697, - "activation_energy_abs_error": 1.7502986176114064, - "enthalpy_of_reaction_pred": 75.01434123847866, - "enthalpy_of_reaction_ref": 77.73429198746453, - "enthalpy_of_reaction_abs_error": 2.719950748985866 - }, - "007275": { - "activation_energy_pred": 94.44915855725412, - "activation_energy_ref": 96.12690361219575, - "activation_energy_abs_error": 1.6777450549416244, - "enthalpy_of_reaction_pred": 30.71737059421139, - "enthalpy_of_reaction_ref": 29.836171414266573, - "enthalpy_of_reaction_abs_error": 0.8811991799448151 - }, - "002707": { - "activation_energy_pred": 67.1323179921601, - "activation_energy_ref": 78.81654787412845, - "activation_energy_abs_error": 11.68422988196835, - "enthalpy_of_reaction_pred": -10.809631880663801, - "enthalpy_of_reaction_ref": -6.014421311876504, - "enthalpy_of_reaction_abs_error": 4.795210568787297 - }, - "000434": { - "activation_energy_pred": 144.3311056731909, - "activation_energy_ref": 146.16942315132474, - "activation_energy_abs_error": 1.8383174781338312, - "enthalpy_of_reaction_pred": 94.69687928783242, - "enthalpy_of_reaction_ref": 95.74375393422088, - "enthalpy_of_reaction_abs_error": 1.04687464638846 - }, - "005146": { - "activation_energy_pred": 61.322140856296755, - "activation_energy_ref": 63.26399369887076, - "activation_energy_abs_error": 1.9418528425740078, - "enthalpy_of_reaction_pred": -27.42944089716184, - "enthalpy_of_reaction_ref": -27.458846148481825, - "enthalpy_of_reaction_abs_error": 0.029405251319985837 - }, - "004094": { - "activation_energy_pred": 71.45617074440815, - "activation_energy_ref": 75.21510296178167, - "activation_energy_abs_error": 3.7589322173735127, - "enthalpy_of_reaction_pred": 9.773708825407084, - "enthalpy_of_reaction_ref": 11.895782821404282, - "enthalpy_of_reaction_abs_error": 2.122073995997198 - }, - "007611": { - "activation_energy_pred": 94.92207995202625, - "activation_energy_ref": 97.03184145491105, - "activation_energy_abs_error": 2.109761502884794, - "enthalpy_of_reaction_pred": 19.637497916526627, - "enthalpy_of_reaction_ref": 20.355870825849706, - "enthalpy_of_reaction_abs_error": 0.7183729093230795 - }, - "011774": { - "activation_energy_pred": 89.29206334750052, - "activation_energy_ref": 95.14291664687335, - "activation_energy_abs_error": 5.8508532993728295, - "enthalpy_of_reaction_pred": 13.984961245587328, - "enthalpy_of_reaction_ref": 18.46110051620053, - "enthalpy_of_reaction_abs_error": 4.476139270613203 - }, - "008659": { - "activation_energy_pred": 88.97678241765243, - "activation_energy_ref": 89.86169406937552, - "activation_energy_abs_error": 0.8849116517230868, - "enthalpy_of_reaction_pred": 88.54890115570743, - "enthalpy_of_reaction_ref": 89.5981498263427, - "enthalpy_of_reaction_abs_error": 1.0492486706352793 - }, - "002363": { - "activation_energy_pred": 79.38323412358295, - "activation_energy_ref": 84.15783082440612, - "activation_energy_abs_error": 4.774596700823167, - "enthalpy_of_reaction_pred": 71.41113061158103, - "enthalpy_of_reaction_ref": 74.8274080446281, - "enthalpy_of_reaction_abs_error": 3.416277433047071 - }, - "007423": { - "activation_energy_pred": 90.96980829566019, - "activation_energy_ref": 92.9979594485485, - "activation_energy_abs_error": 2.028151152888313, - "enthalpy_of_reaction_pred": 79.64221488736803, - "enthalpy_of_reaction_ref": 79.08654849921004, - "enthalpy_of_reaction_abs_error": 0.555666388157988 - }, - "010494": { - "activation_energy_pred": 121.4281981260574, - "activation_energy_ref": 122.06229938354227, - "activation_energy_abs_error": 0.6341012574848719, - "enthalpy_of_reaction_pred": 85.59877245494863, - "enthalpy_of_reaction_ref": 81.36982722932589, - "enthalpy_of_reaction_abs_error": 4.228945225622738 - }, - "011546": { - "activation_energy_pred": 82.58108355494915, - "activation_energy_ref": 86.09187387584825, - "activation_energy_abs_error": 3.5107903208991047, - "enthalpy_of_reaction_pred": 0.29276086343452334, - "enthalpy_of_reaction_ref": -0.13622684247093275, - "enthalpy_of_reaction_abs_error": 0.4289877059054561 - }, - "003083": { - "activation_energy_pred": 82.851324351941, - "activation_energy_ref": 82.43542732085916, - "activation_energy_abs_error": 0.4158970310818404, - "enthalpy_of_reaction_pred": 69.18164403620176, - "enthalpy_of_reaction_ref": 68.45222452122835, - "enthalpy_of_reaction_abs_error": 0.7294195149734151 - }, - "002151": { - "activation_energy_pred": 79.24811372507247, - "activation_energy_ref": 80.18198409231263, - "activation_energy_abs_error": 0.9338703672401607, - "enthalpy_of_reaction_pred": 43.62136865174398, - "enthalpy_of_reaction_ref": 44.841969451197656, - "enthalpy_of_reaction_abs_error": 1.2206007994536776 - }, - "000606": { - "activation_energy_pred": 49.58918625253136, - "activation_energy_ref": 51.3105720008607, - "activation_energy_abs_error": 1.7213857483293395, - "enthalpy_of_reaction_pred": 25.481455152010312, - "enthalpy_of_reaction_ref": 25.80373242861242, - "enthalpy_of_reaction_abs_error": 0.32227727660210803 - }, - "005374": { - "activation_energy_pred": 81.35373993514804, - "activation_energy_ref": 81.4680859221844, - "activation_energy_abs_error": 0.11434598703635857, - "enthalpy_of_reaction_pred": 41.32432187709492, - "enthalpy_of_reaction_ref": 36.159496866341215, - "enthalpy_of_reaction_abs_error": 5.164825010753702 - }, - "002990": { - "activation_energy_pred": 96.90384579682723, - "activation_energy_ref": 97.29268897612928, - "activation_energy_abs_error": 0.38884317930205725, - "enthalpy_of_reaction_pred": 24.23159146582475, - "enthalpy_of_reaction_ref": 24.154823145654518, - "enthalpy_of_reaction_abs_error": 0.07676832017023116 - }, - "003842": { - "activation_energy_pred": 112.49899179130443, - "activation_energy_ref": 117.33061299956171, - "activation_energy_abs_error": 4.831621208257275, - "enthalpy_of_reaction_pred": 42.10126416850835, - "enthalpy_of_reaction_ref": 42.69652775285067, - "enthalpy_of_reaction_abs_error": 0.5952635843423195 - }, - "010469": { - "activation_energy_pred": 73.79825765188434, - "activation_energy_ref": 74.88661895791302, - "activation_energy_abs_error": 1.0883613060286734, - "enthalpy_of_reaction_pred": 3.5806905604549684, - "enthalpy_of_reaction_ref": -0.6513339768862352, - "enthalpy_of_reaction_abs_error": 4.2320245373412035 - }, - "009544": { - "activation_energy_pred": 76.50066562206484, - "activation_energy_ref": 76.07899327785708, - "activation_energy_abs_error": 0.42167234420776367, - "enthalpy_of_reaction_pred": 73.77573758547078, - "enthalpy_of_reaction_ref": 73.56772034664755, - "enthalpy_of_reaction_abs_error": 0.2080172388232313 - }, - "008496": { - "activation_energy_pred": 95.14728061622009, - "activation_energy_ref": 94.03368695269455, - "activation_energy_abs_error": 1.1135936635255348, - "enthalpy_of_reaction_pred": 73.05509546012036, - "enthalpy_of_reaction_ref": 74.82137159194099, - "enthalpy_of_reaction_abs_error": 1.7662761318206321 - }, - "001729": { - "activation_energy_pred": 85.6212925213913, - "activation_energy_ref": 86.12544456467731, - "activation_energy_abs_error": 0.5041520432860125, - "enthalpy_of_reaction_pred": 58.462092421221314, - "enthalpy_of_reaction_ref": 61.46984936151421, - "enthalpy_of_reaction_abs_error": 3.007756940292893 - }, - "005389": { - "activation_energy_pred": 83.4030659791897, - "activation_energy_ref": 84.8608978728007, - "activation_energy_abs_error": 1.4578318936110009, - "enthalpy_of_reaction_pred": 78.30227093549911, - "enthalpy_of_reaction_ref": 80.76744965722901, - "enthalpy_of_reaction_abs_error": 2.465178721729899 - }, - "004855": { - "activation_energy_pred": 76.56822582130553, - "activation_energy_ref": 76.85731427161954, - "activation_energy_abs_error": 0.2890884503140114, - "enthalpy_of_reaction_pred": 3.040208966413047, - "enthalpy_of_reaction_ref": 2.8738003268372267, - "enthalpy_of_reaction_abs_error": 0.16640863957582042 - }, - "005987": { - "activation_energy_pred": 86.2968945139146, - "activation_energy_ref": 87.00285739565152, - "activation_energy_abs_error": 0.705962881736923, - "enthalpy_of_reaction_pred": 0.6080417932826094, - "enthalpy_of_reaction_ref": 0.9695564442372415, - "enthalpy_of_reaction_abs_error": 0.3615146509546321 - }, - "004069": { - "activation_energy_pred": 90.84594793035649, - "activation_energy_ref": 93.59706531182746, - "activation_energy_abs_error": 2.7511173814709764, - "enthalpy_of_reaction_pred": 37.69859118378372, - "enthalpy_of_reaction_ref": 37.83281714541954, - "enthalpy_of_reaction_abs_error": 0.13422596163582057 - }, - "011789": { - "activation_energy_pred": 92.5574729781365, - "activation_energy_ref": 94.26970674865879, - "activation_energy_abs_error": 1.712233770522289, - "enthalpy_of_reaction_pred": 52.989716281648725, - "enthalpy_of_reaction_ref": 53.365982847462874, - "enthalpy_of_reaction_abs_error": 0.37626656581414863 - }, - "009776": { - "activation_energy_pred": 97.27542689270922, - "activation_energy_ref": 98.80146931178751, - "activation_energy_abs_error": 1.5260424190782942, - "enthalpy_of_reaction_pred": -1.6214447820966598, - "enthalpy_of_reaction_ref": -0.28379045898327604, - "enthalpy_of_reaction_abs_error": 1.3376543231133837 - }, - "001943": { - "activation_energy_pred": 77.59288884335547, - "activation_energy_ref": 80.21332454989897, - "activation_energy_abs_error": 2.6204357065435033, - "enthalpy_of_reaction_pred": 70.510327954893, - "enthalpy_of_reaction_ref": 68.6883861971437, - "enthalpy_of_reaction_abs_error": 1.8219417577493005 - }, - "000891": { - "activation_energy_pred": 72.7848546630994, - "activation_energy_ref": 72.60957491071895, - "activation_energy_abs_error": 0.17527975238044746, - "enthalpy_of_reaction_pred": 69.67708549741656, - "enthalpy_of_reaction_ref": 68.05309525231132, - "enthalpy_of_reaction_abs_error": 1.623990245105233 - }, - "007288": { - "activation_energy_pred": 55.962365048821084, - "activation_energy_ref": 55.93337708644685, - "activation_energy_abs_error": 0.028987962374230847, - "enthalpy_of_reaction_pred": 14.773163570207544, - "enthalpy_of_reaction_ref": 16.464573273959104, - "enthalpy_of_reaction_abs_error": 1.6914097037515603 - }, - "003628": { - "activation_energy_pred": 86.21807428143802, - "activation_energy_ref": 90.37112983613042, - "activation_energy_abs_error": 4.153055554692401, - "enthalpy_of_reaction_pred": 43.553808452474186, - "enthalpy_of_reaction_ref": 35.03910986590199, - "enthalpy_of_reaction_abs_error": 8.514698586572194 - }, - "009312": { - "activation_energy_pred": 54.49856073164847, - "activation_energy_ref": 57.8500878875202, - "activation_energy_abs_error": 3.351527155871736, - "enthalpy_of_reaction_pred": 15.583885961270425, - "enthalpy_of_reaction_ref": 17.271892232412938, - "enthalpy_of_reaction_abs_error": 1.6880062711425126 - }, - "006168": { - "activation_energy_pred": 86.2968945139146, - "activation_energy_ref": 89.13869888964109, - "activation_energy_abs_error": 2.841804375726497, - "enthalpy_of_reaction_pred": 73.35911635676166, - "enthalpy_of_reaction_ref": 75.33572621704661, - "enthalpy_of_reaction_abs_error": 1.9766098602849524 - }, - "007886": { - "activation_energy_pred": 59.13769441374461, - "activation_energy_ref": 61.1297332776594, - "activation_energy_abs_error": 1.992038863914786, - "enthalpy_of_reaction_pred": 9.323307497048518, - "enthalpy_of_reaction_ref": 13.590195450145984, - "enthalpy_of_reaction_abs_error": 4.266887953097466 - }, - "010831": { - "activation_energy_pred": 90.75586766467313, - "activation_energy_ref": 90.67346564671607, - "activation_energy_abs_error": 0.08240201795706525, - "enthalpy_of_reaction_pred": 26.07823691208614, - "enthalpy_of_reaction_ref": 25.532721450610552, - "enthalpy_of_reaction_abs_error": 0.5455154614755884 - }, - "009120": { - "activation_energy_pred": 80.95963877285249, - "activation_energy_ref": 80.66967176206526, - "activation_energy_abs_error": 0.28996701078722253, - "enthalpy_of_reaction_pred": 41.932363670377526, - "enthalpy_of_reaction_ref": 39.46621583800879, - "enthalpy_of_reaction_abs_error": 2.4661478323687334 - }, - "006954": { - "activation_energy_pred": 103.77246605433174, - "activation_energy_ref": 103.9848599654797, - "activation_energy_abs_error": 0.2123939111479558, - "enthalpy_of_reaction_pred": 20.67342097175424, - "enthalpy_of_reaction_ref": 19.815646558912704, - "enthalpy_of_reaction_abs_error": 0.8577744128415361 - }, - "000059": { - "activation_energy_pred": 94.42663849081146, - "activation_energy_ref": 104.89459273350076, - "activation_energy_abs_error": 10.467954242689302, - "enthalpy_of_reaction_pred": 59.38541514435201, - "enthalpy_of_reaction_ref": 61.26886034334893, - "enthalpy_of_reaction_abs_error": 1.8834451989969239 - }, - "000865": { - "activation_energy_pred": 96.65612506621983, - "activation_energy_ref": 99.77366970435833, - "activation_energy_abs_error": 3.1175446381384972, - "enthalpy_of_reaction_pred": 56.60418694172404, - "enthalpy_of_reaction_ref": 57.06078654516023, - "enthalpy_of_reaction_abs_error": 0.4565996034361888 - }, - "011319": { - "activation_energy_pred": 71.70389147504466, - "activation_energy_ref": 74.18231866523274, - "activation_energy_abs_error": 2.4784271901880857, - "enthalpy_of_reaction_pred": 67.42507885562372, - "enthalpy_of_reaction_ref": 68.70100842425018, - "enthalpy_of_reaction_abs_error": 1.2759295686264522 - }, - "008234": { - "activation_energy_pred": 106.27219342673197, - "activation_energy_ref": 109.15923851673142, - "activation_energy_abs_error": 2.8870450899994466, - "enthalpy_of_reaction_pred": 54.67872126298607, - "enthalpy_of_reaction_ref": 55.06031201744918, - "enthalpy_of_reaction_abs_error": 0.38159075446310453 - }, - "007872": { - "activation_energy_pred": 75.2395419026434, - "activation_energy_ref": 78.56451253095292, - "activation_energy_abs_error": 3.3249706283095293, - "enthalpy_of_reaction_pred": 27.857322159106843, - "enthalpy_of_reaction_ref": 29.96434053342091, - "enthalpy_of_reaction_abs_error": 2.107018374314066 - }, - "008006": { - "activation_energy_pred": 85.03577079452225, - "activation_energy_ref": 84.58429377753055, - "activation_energy_abs_error": 0.45147701699170284, - "enthalpy_of_reaction_pred": 1.3849840847251471, - "enthalpy_of_reaction_ref": 0.973705599521054, - "enthalpy_of_reaction_abs_error": 0.41127848520409316 - }, - "011917": { - "activation_energy_pred": 53.80043867271161, - "activation_energy_ref": 69.38483195399749, - "activation_energy_abs_error": 15.584393281285884, - "enthalpy_of_reaction_pred": 12.588717127684504, - "enthalpy_of_reaction_ref": 14.65118893206818, - "enthalpy_of_reaction_abs_error": 2.0624718043836765 - }, - "005719": { - "activation_energy_pred": 62.988625771249644, - "activation_energy_ref": 64.10619954727008, - "activation_energy_abs_error": 1.1175737760204356, - "enthalpy_of_reaction_pred": 45.80581509429612, - "enthalpy_of_reaction_ref": 43.67775260988856, - "enthalpy_of_reaction_abs_error": 2.1280624844075646 - }, - "002964": { - "activation_energy_pred": 70.78056875188486, - "activation_energy_ref": 71.35356215905631, - "activation_energy_abs_error": 0.5729934071714524, - "enthalpy_of_reaction_pred": 51.661032362957485, - "enthalpy_of_reaction_ref": 54.18182514133514, - "enthalpy_of_reaction_abs_error": 2.520792778377654 - }, - "002158": { - "activation_energy_pred": 86.09421391616343, - "activation_energy_ref": 86.73696162368287, - "activation_energy_abs_error": 0.6427477075194474, - "enthalpy_of_reaction_pred": 38.937194836791605, - "enthalpy_of_reaction_ref": 39.89150465815328, - "enthalpy_of_reaction_abs_error": 0.9543098213616759 - }, - "008462": { - "activation_energy_pred": 88.34622055795626, - "activation_energy_ref": 89.35106214406551, - "activation_energy_abs_error": 1.0048415861092508, - "enthalpy_of_reaction_pred": 74.36125931236893, - "enthalpy_of_reaction_ref": 72.895699140121, - "enthalpy_of_reaction_abs_error": 1.4655601722479332 - }, - "005973": { - "activation_energy_pred": 68.85510307314689, - "activation_energy_ref": 70.61240679307957, - "activation_energy_abs_error": 1.757303719932679, - "enthalpy_of_reaction_pred": 27.21550026620389, - "enthalpy_of_reaction_ref": 28.83367354760412, - "enthalpy_of_reaction_abs_error": 1.6181732814002316 - }, - "007618": { - "activation_energy_pred": 73.16769579218817, - "activation_energy_ref": 79.1995952053694, - "activation_energy_abs_error": 6.031899413181236, - "enthalpy_of_reaction_pred": 5.652536670939298, - "enthalpy_of_reaction_ref": 6.120039686589735, - "enthalpy_of_reaction_abs_error": 0.4675030156504363 - }, - "009782": { - "activation_energy_pred": 99.3134929035441, - "activation_energy_ref": 102.33349197506323, - "activation_energy_abs_error": 3.0199990715191234, - "enthalpy_of_reaction_pred": 76.28672499107779, - "enthalpy_of_reaction_ref": 80.09906969981967, - "enthalpy_of_reaction_abs_error": 3.8123447087418754 - }, - "008650": { - "activation_energy_pred": 61.4797813212208, - "activation_energy_ref": 64.07817415942554, - "activation_energy_abs_error": 2.598392838204745, - "enthalpy_of_reaction_pred": -6.395698862732388, - "enthalpy_of_reaction_ref": -3.304606963065453, - "enthalpy_of_reaction_abs_error": 3.091091899666935 - }, - "001372": { - "activation_energy_pred": 103.1869443274336, - "activation_energy_ref": 104.12603647701326, - "activation_energy_abs_error": 0.9390921495796647, - "enthalpy_of_reaction_pred": 97.42180732442648, - "enthalpy_of_reaction_ref": 95.35967253014678, - "enthalpy_of_reaction_abs_error": 2.0621347942797 - }, - "004600": { - "activation_energy_pred": 91.28508922550827, - "activation_energy_ref": 94.58147095146705, - "activation_energy_abs_error": 3.2963817259587813, - "enthalpy_of_reaction_pred": -14.221421942987945, - "enthalpy_of_reaction_ref": -12.749211676360574, - "enthalpy_of_reaction_abs_error": 1.4722102666273713 - }, - "007085": { - "activation_energy_pred": 84.06740793853533, - "activation_energy_ref": 79.48673097995925, - "activation_energy_abs_error": 4.580676958576078, - "enthalpy_of_reaction_pred": 63.43902709960821, - "enthalpy_of_reaction_ref": 63.99079434690066, - "enthalpy_of_reaction_abs_error": 0.551767247292446 - }, - "010032": { - "activation_energy_pred": 65.62347354216035, - "activation_energy_ref": 66.84982674085768, - "activation_energy_abs_error": 1.2263531986973248, - "enthalpy_of_reaction_pred": 52.53931495329016, - "enthalpy_of_reaction_ref": 49.880100514914375, - "enthalpy_of_reaction_abs_error": 2.659214438375784 - }, - "009923": { - "activation_energy_pred": 129.42282170447288, - "activation_energy_ref": 128.51764221917256, - "activation_energy_abs_error": 0.905179485300323, - "enthalpy_of_reaction_pred": 33.23961803302518, - "enthalpy_of_reaction_ref": 34.469888136169175, - "enthalpy_of_reaction_abs_error": 1.2302701031439938 - }, - "006157": { - "activation_energy_pred": 83.8985074404045, - "activation_energy_ref": 84.90800168144051, - "activation_energy_abs_error": 1.009494241036009, - "enthalpy_of_reaction_pred": -14.165121776954038, - "enthalpy_of_reaction_ref": -15.504670246853493, - "enthalpy_of_reaction_abs_error": 1.339548469899455 - }, - "003425": { - "activation_energy_pred": 89.65238441020483, - "activation_energy_ref": 95.20851629658137, - "activation_energy_abs_error": 5.556131886376534, - "enthalpy_of_reaction_pred": 47.2921394778823, - "enthalpy_of_reaction_ref": 47.743658745341236, - "enthalpy_of_reaction_abs_error": 0.45151926745893434 - }, - "010200": { - "activation_energy_pred": 58.48461248766398, - "activation_energy_ref": 60.24859711935278, - "activation_energy_abs_error": 1.7639846316887997, - "enthalpy_of_reaction_pred": 33.64497922855662, - "enthalpy_of_reaction_ref": 34.3332422428648, - "enthalpy_of_reaction_abs_error": 0.6882630143081769 - }, - "006365": { - "activation_energy_pred": 71.72641154145822, - "activation_energy_ref": 73.62885608241777, - "activation_energy_abs_error": 1.90244454095955, - "enthalpy_of_reaction_pred": 10.381750618718797, - "enthalpy_of_reaction_ref": 11.659376354073174, - "enthalpy_of_reaction_abs_error": 1.277625735354377 - }, - "003617": { - "activation_energy_pred": 82.55856348853558, - "activation_energy_ref": 84.22497270416352, - "activation_energy_abs_error": 1.6664092156279366, - "enthalpy_of_reaction_pred": 0.6193018265184946, - "enthalpy_of_reaction_ref": -0.6331119810056407, - "enthalpy_of_reaction_abs_error": 1.2524138075241353 - }, - "001140": { - "activation_energy_pred": 141.7525580683432, - "activation_energy_ref": 148.11172428980353, - "activation_energy_abs_error": 6.3591662214603275, - "enthalpy_of_reaction_pred": 54.46478063202812, - "enthalpy_of_reaction_ref": 51.80432298060623, - "enthalpy_of_reaction_abs_error": 2.6604576514218934 - }, - "000092": { - "activation_energy_pred": 70.9382092168089, - "activation_energy_ref": 75.2508496651717, - "activation_energy_abs_error": 4.312640448362799, - "enthalpy_of_reaction_pred": -13.365659419097938, - "enthalpy_of_reaction_ref": -15.656007642450277, - "enthalpy_of_reaction_abs_error": 2.290348223352339 - }, - "004432": { - "activation_energy_pred": 62.20042344662943, - "activation_energy_ref": 63.347467578802025, - "activation_energy_abs_error": 1.1470441321725957, - "enthalpy_of_reaction_pred": 35.10878354572924, - "enthalpy_of_reaction_ref": 38.23492382117547, - "enthalpy_of_reaction_abs_error": 3.1261402754462324 - }, - "006701": { - "activation_energy_pred": 90.7783877311158, - "activation_energy_ref": 90.49304149381351, - "activation_energy_abs_error": 0.28534623730229214, - "enthalpy_of_reaction_pred": 80.26151671388652, - "enthalpy_of_reaction_ref": 75.7325074710825, - "enthalpy_of_reaction_abs_error": 4.5290092428040225 - }, - "010664": { - "activation_energy_pred": 53.39507747715106, - "activation_energy_ref": 53.87863497665967, - "activation_energy_abs_error": 0.48355749950860627, - "enthalpy_of_reaction_pred": 29.974208402389195, - "enthalpy_of_reaction_ref": 31.723303741659038, - "enthalpy_of_reaction_abs_error": 1.749095339269843 - }, - "009749": { - "activation_energy_pred": 95.77784247588716, - "activation_energy_ref": 99.75971044285689, - "activation_energy_abs_error": 3.9818679669697303, - "enthalpy_of_reaction_pred": 31.618173250899417, - "enthalpy_of_reaction_ref": 34.56030402769102, - "enthalpy_of_reaction_abs_error": 2.9421307767916005 - }, - "003273": { - "activation_energy_pred": 75.22828186943661, - "activation_energy_ref": 81.65852123536752, - "activation_energy_abs_error": 6.430239365930902, - "enthalpy_of_reaction_pred": 49.54414611967513, - "enthalpy_of_reaction_ref": 51.3257282366103, - "enthalpy_of_reaction_abs_error": 1.7815821169351693 - }, - "001524": { - "activation_energy_pred": 88.95426235126797, - "activation_energy_ref": 89.86809454025934, - "activation_energy_abs_error": 0.9138321889913641, - "enthalpy_of_reaction_pred": 12.656277326954296, - "enthalpy_of_reaction_ref": 11.07241097887163, - "enthalpy_of_reaction_abs_error": 1.5838663480826654 - }, - "004056": { - "activation_energy_pred": 94.25773799268063, - "activation_energy_ref": 92.65757184135146, - "activation_energy_abs_error": 1.6001661513291765, - "enthalpy_of_reaction_pred": 61.82884235071833, - "enthalpy_of_reaction_ref": 56.81772621863638, - "enthalpy_of_reaction_abs_error": 5.011116132081952 - }, - "005184": { - "activation_energy_pred": 52.6969554181851, - "activation_energy_ref": 51.9496231705416, - "activation_energy_abs_error": 0.7473322476434987, - "enthalpy_of_reaction_pred": 23.465909207588993, - "enthalpy_of_reaction_ref": 23.674615953408647, - "enthalpy_of_reaction_abs_error": 0.20870674581965432 - }, - "001716": { - "activation_energy_pred": 73.86581785118324, - "activation_energy_ref": 75.79213197581703, - "activation_energy_abs_error": 1.926314124633791, - "enthalpy_of_reaction_pred": 7.409101851546438, - "enthalpy_of_reaction_ref": 8.55457975808531, - "enthalpy_of_reaction_abs_error": 1.145477906538872 - }, - "004264": { - "activation_energy_pred": 77.48028851125855, - "activation_energy_ref": 83.08168618957279, - "activation_energy_abs_error": 5.6013976783142425, - "enthalpy_of_reaction_pred": 51.43583169882186, - "enthalpy_of_reaction_ref": 52.9406856186979, - "enthalpy_of_reaction_abs_error": 1.504853919876041 - }, - "011584": { - "activation_energy_pred": 84.18000827060314, - "activation_energy_ref": 86.88292025926057, - "activation_energy_abs_error": 2.7029119886574335, - "enthalpy_of_reaction_pred": 28.71308468299685, - "enthalpy_of_reaction_ref": 30.39228095751605, - "enthalpy_of_reaction_abs_error": 1.6791962745191995 - }, - "006533": { - "activation_energy_pred": 33.892699959134916, - "activation_energy_ref": 33.582873971347, - "activation_energy_abs_error": 0.30982598778791726, - "enthalpy_of_reaction_pred": 39.950597825605655, - "enthalpy_of_reaction_ref": 32.03122721007094, - "enthalpy_of_reaction_abs_error": 7.919370615534717 - }, - "010456": { - "activation_energy_pred": 94.80947961992933, - "activation_energy_ref": 94.22460726785357, - "activation_energy_abs_error": 0.584872352075763, - "enthalpy_of_reaction_pred": 28.57796428448637, - "enthalpy_of_reaction_ref": 29.2855507589411, - "enthalpy_of_reaction_abs_error": 0.7075864744547289 - }, - "002193": { - "activation_energy_pred": 80.83577840751968, - "activation_energy_ref": 84.73665966108092, - "activation_energy_abs_error": 3.900881253561238, - "enthalpy_of_reaction_pred": 18.196213665767573, - "enthalpy_of_reaction_ref": 19.91891491075512, - "enthalpy_of_reaction_abs_error": 1.7227012449875474 - }, - "003041": { - "activation_energy_pred": 106.38479375882889, - "activation_energy_ref": 113.01241148097324, - "activation_energy_abs_error": 6.62761772214435, - "enthalpy_of_reaction_pred": 54.63368113015895, - "enthalpy_of_reaction_ref": 52.79458378549316, - "enthalpy_of_reaction_abs_error": 1.8390973446657881 - }, - "011742": { - "activation_energy_pred": 64.15966922498774, - "activation_energy_ref": 65.46302169232513, - "activation_energy_abs_error": 1.3033524673373904, - "enthalpy_of_reaction_pred": -30.19940906658303, - "enthalpy_of_reaction_ref": -31.90056110531441, - "enthalpy_of_reaction_abs_error": 1.7011520387313794 - }, - "010690": { - "activation_energy_pred": 117.21694570587715, - "activation_energy_ref": 128.23110602988163, - "activation_energy_abs_error": 11.014160324004479, - "enthalpy_of_reaction_pred": 88.14353996017599, - "enthalpy_of_reaction_ref": 52.57124011963606, - "enthalpy_of_reaction_abs_error": 35.57229984053993 - }, - "007627": { - "activation_energy_pred": 108.08505877337302, - "activation_energy_ref": 111.54684954095865, - "activation_energy_abs_error": 3.461790767585626, - "enthalpy_of_reaction_pred": 58.88997368316632, - "enthalpy_of_reaction_ref": 60.863355641195085, - "enthalpy_of_reaction_abs_error": 1.9733819580287673 - }, - "002355": { - "activation_energy_pred": 73.57305698771961, - "activation_energy_ref": 78.173182702536, - "activation_energy_abs_error": 4.600125714816386, - "enthalpy_of_reaction_pred": 63.799348162312526, - "enthalpy_of_reaction_ref": 66.2872414883459, - "enthalpy_of_reaction_abs_error": 2.4878933260333724 - }, - "003287": { - "activation_energy_pred": 86.16177411540411, - "activation_energy_ref": 90.6306952300074, - "activation_energy_abs_error": 4.46892111460329, - "enthalpy_of_reaction_pred": -18.331334064278053, - "enthalpy_of_reaction_ref": -13.345552984043024, - "enthalpy_of_reaction_abs_error": 4.985781080235029 - }, - "000402": { - "activation_energy_pred": 102.12850120582152, - "activation_energy_ref": 104.59033310445375, - "activation_energy_abs_error": 2.4618318986322265, - "enthalpy_of_reaction_pred": 92.60251311099273, - "enthalpy_of_reaction_ref": 94.61210157032474, - "enthalpy_of_reaction_abs_error": 2.009588459332008 - }, - "005170": { - "activation_energy_pred": 87.60305836616317, - "activation_energy_ref": 88.2333943930571, - "activation_energy_abs_error": 0.6303360268939286, - "enthalpy_of_reaction_pred": 51.86371296073776, - "enthalpy_of_reaction_ref": 52.584802544122795, - "enthalpy_of_reaction_abs_error": 0.7210895833850373 - }, - "000630": { - "activation_energy_pred": 55.90606488275807, - "activation_energy_ref": 56.55982554453658, - "activation_energy_abs_error": 0.6537606617785059, - "enthalpy_of_reaction_pred": 48.215462201013, - "enthalpy_of_reaction_ref": 45.00240021175705, - "enthalpy_of_reaction_abs_error": 3.213061989255948 - }, - "004290": { - "activation_energy_pred": 87.69313863181742, - "activation_energy_ref": 91.30883634791826, - "activation_energy_abs_error": 3.61569771610084, - "enthalpy_of_reaction_pred": 72.93123509478755, - "enthalpy_of_reaction_ref": 72.97107708139811, - "enthalpy_of_reaction_abs_error": 0.03984198661055416 - }, - "005342": { - "activation_energy_pred": 104.65074864463531, - "activation_energy_ref": 109.52901941962773, - "activation_energy_abs_error": 4.878270774992416, - "enthalpy_of_reaction_pred": 33.74631952744676, - "enthalpy_of_reaction_ref": 35.51284567872062, - "enthalpy_of_reaction_abs_error": 1.7665261512738653 - }, - "011570": { - "activation_energy_pred": 62.8309853063256, - "activation_energy_ref": 66.21264278827584, - "activation_energy_abs_error": 3.381657481950242, - "enthalpy_of_reaction_pred": 28.08252282330068, - "enthalpy_of_reaction_ref": 29.175779401150066, - "enthalpy_of_reaction_abs_error": 1.0932565778493881 - }, - "007415": { - "activation_energy_pred": 84.90065039598267, - "activation_energy_ref": 87.1554298553383, - "activation_energy_abs_error": 2.254779459355632, - "enthalpy_of_reaction_pred": 21.574223628471373, - "enthalpy_of_reaction_ref": 20.87842066164012, - "enthalpy_of_reaction_abs_error": 0.695802966831252 - }, - "003889": { - "activation_energy_pred": 97.15156652740552, - "activation_energy_ref": 98.74086413526675, - "activation_energy_abs_error": 1.5892976078612264, - "enthalpy_of_reaction_pred": 70.89316908398177, - "enthalpy_of_reaction_ref": 70.53501988030621, - "enthalpy_of_reaction_abs_error": 0.35814920367556624 - }, - "002167": { - "activation_energy_pred": 84.97947062845924, - "activation_energy_ref": 86.14643262230675, - "activation_energy_abs_error": 1.166961993847508, - "enthalpy_of_reaction_pred": 40.2320986558334, - "enthalpy_of_reaction_ref": 36.549091003631474, - "enthalpy_of_reaction_abs_error": 3.6830076522019226 - }, - "001386": { - "activation_energy_pred": 59.734476173849544, - "activation_energy_ref": 62.23585567055852, - "activation_energy_abs_error": 2.501379496708978, - "enthalpy_of_reaction_pred": -1.227343619801104, - "enthalpy_of_reaction_ref": 0.23195974712143652, - "enthalpy_of_reaction_abs_error": 1.4593033669225406 - }, - "000254": { - "activation_energy_pred": 138.02548707614187, - "activation_energy_ref": 143.43589214555686, - "activation_energy_abs_error": 5.410405069414992, - "enthalpy_of_reaction_pred": 82.65990378742572, - "enthalpy_of_reaction_ref": 89.28356904731481, - "enthalpy_of_reaction_abs_error": 6.623665259889094 - }, - "005726": { - "activation_energy_pred": 108.11883887299336, - "activation_energy_ref": 115.55862269509817, - "activation_energy_abs_error": 7.4397838221048005, - "enthalpy_of_reaction_pred": 5.607496538083069, - "enthalpy_of_reaction_ref": 6.848988613230176, - "enthalpy_of_reaction_abs_error": 1.2414920751471072 - }, - "007071": { - "activation_energy_pred": 104.94350950804073, - "activation_energy_ref": 106.01149354243535, - "activation_energy_abs_error": 1.0679840343946125, - "enthalpy_of_reaction_pred": 11.28255327543593, - "enthalpy_of_reaction_ref": 9.713945700408658, - "enthalpy_of_reaction_abs_error": 1.568607575027272 - }, - "008805": { - "activation_energy_pred": 86.4770550452813, - "activation_energy_ref": 83.32062459478038, - "activation_energy_abs_error": 3.1564304505009204, - "enthalpy_of_reaction_pred": 86.56713531093556, - "enthalpy_of_reaction_ref": 80.85485638992395, - "enthalpy_of_reaction_abs_error": 5.7122789210116025 - }, - "011114": { - "activation_energy_pred": 91.7580106202804, - "activation_energy_ref": 108.50300092998077, - "activation_energy_abs_error": 16.74499030970037, - "enthalpy_of_reaction_pred": 2.375867007096531, - "enthalpy_of_reaction_ref": 1.279717046651058, - "enthalpy_of_reaction_abs_error": 1.096149960445473 - }, - "008039": { - "activation_energy_pred": 80.30655684671365, - "activation_energy_ref": 81.66418206089293, - "activation_energy_abs_error": 1.3576252141792793, - "enthalpy_of_reaction_pred": 73.23525599142886, - "enthalpy_of_reaction_ref": 70.98116435352131, - "enthalpy_of_reaction_abs_error": 2.2540916379075497 - }, - "002503": { - "activation_energy_pred": 73.0888755597407, - "activation_energy_ref": 73.55694469160517, - "activation_energy_abs_error": 0.46806913186446764, - "enthalpy_of_reaction_pred": 61.96396274922881, - "enthalpy_of_reaction_ref": 58.749508353474084, - "enthalpy_of_reaction_abs_error": 3.2144543957547285 - }, - "011928": { - "activation_energy_pred": 65.08299194814754, - "activation_energy_ref": 66.59106556302868, - "activation_energy_abs_error": 1.5080736148811411, - "enthalpy_of_reaction_pred": 55.59078395293909, - "enthalpy_of_reaction_ref": 55.23737591999816, - "enthalpy_of_reaction_abs_error": 0.3534080329409335 - }, - "007243": { - "activation_energy_pred": 91.90439105202677, - "activation_energy_ref": 93.52252722918638, - "activation_energy_abs_error": 1.618136177159613, - "enthalpy_of_reaction_pred": 87.85077909677057, - "enthalpy_of_reaction_ref": 83.01766353379935, - "enthalpy_of_reaction_abs_error": 4.833115562971216 - }, - "006391": { - "activation_energy_pred": 46.54897728608921, - "activation_energy_ref": 50.20152804945246, - "activation_energy_abs_error": 3.6525507633632515, - "enthalpy_of_reaction_pred": -24.41175199713325, - "enthalpy_of_reaction_ref": -21.680383952509146, - "enthalpy_of_reaction_abs_error": 2.731368044624105 - }, - "011326": { - "activation_energy_pred": 88.45882089005318, - "activation_energy_ref": 85.55702548232512, - "activation_energy_abs_error": 2.901795407728059, - "enthalpy_of_reaction_pred": -4.368892885075184, - "enthalpy_of_reaction_ref": -3.565693816373823, - "enthalpy_of_reaction_abs_error": 0.8031990687013604 - }, - "002731": { - "activation_energy_pred": 81.25239963628701, - "activation_energy_ref": 86.99957194441231, - "activation_energy_abs_error": 5.7471723081253, - "enthalpy_of_reaction_pred": 75.3634022679762, - "enthalpy_of_reaction_ref": 69.02685814342112, - "enthalpy_of_reaction_abs_error": 6.3365441245550755 - }, - "000066": { - "activation_energy_pred": 97.30920699235867, - "activation_energy_ref": 98.55061801613192, - "activation_energy_abs_error": 1.241411023773253, - "enthalpy_of_reaction_pred": 24.71577289380366, - "enthalpy_of_reaction_ref": 25.72132732270984, - "enthalpy_of_reaction_abs_error": 1.00555442890618 - }, - "001988": { - "activation_energy_pred": 90.1590859045973, - "activation_energy_ref": 94.18765499338042, - "activation_energy_abs_error": 4.028569088783115, - "enthalpy_of_reaction_pred": 69.2154241358221, - "enthalpy_of_reaction_ref": 69.97665663689259, - "enthalpy_of_reaction_abs_error": 0.7612325010704808 - }, - "005514": { - "activation_energy_pred": 119.50273244731943, - "activation_energy_ref": 121.41011933563277, - "activation_energy_abs_error": 1.90738688831334, - "enthalpy_of_reaction_pred": 36.651408095349325, - "enthalpy_of_reaction_ref": 38.477766150957905, - "enthalpy_of_reaction_abs_error": 1.8263580556085799 - }, - "005974": { - "activation_energy_pred": 62.9548456716293, - "activation_energy_ref": 66.34504747070605, - "activation_energy_abs_error": 3.390201799076749, - "enthalpy_of_reaction_pred": 6.170498198538553, - "enthalpy_of_reaction_ref": 7.778641668759519, - "enthalpy_of_reaction_abs_error": 1.6081434702209663 - }, - "005148": { - "activation_energy_pred": 55.10660252493108, - "activation_energy_ref": 57.325186899339315, - "activation_energy_abs_error": 2.2185843744082376, - "enthalpy_of_reaction_pred": 7.206421253766166, - "enthalpy_of_reaction_ref": 8.719754301855573, - "enthalpy_of_reaction_abs_error": 1.5133330480894074 - }, - "009785": { - "activation_energy_pred": 89.58482421093504, - "activation_energy_ref": 94.1439231694676, - "activation_energy_abs_error": 4.559098958532559, - "enthalpy_of_reaction_pred": -2.882568501518108, - "enthalpy_of_reaction_ref": -2.5741108491201885, - "enthalpy_of_reaction_abs_error": 0.30845765239791945 - }, - "008657": { - "activation_energy_pred": 112.17245082822046, - "activation_energy_ref": 118.47793345866376, - "activation_energy_abs_error": 6.305482630443294, - "enthalpy_of_reaction_pred": 78.18967060340219, - "enthalpy_of_reaction_ref": 81.7114999757905, - "enthalpy_of_reaction_abs_error": 3.5218293723883107 - }, - "002963": { - "activation_energy_pred": 82.47974325605901, - "activation_energy_ref": 82.0081573278294, - "activation_energy_abs_error": 0.4715859282296151, - "enthalpy_of_reaction_pred": 35.12004357893602, - "enthalpy_of_reaction_ref": 34.37883557358873, - "enthalpy_of_reaction_abs_error": 0.7412080053472891 - }, - "011548": { - "activation_energy_pred": 66.00631467127823, - "activation_energy_ref": 69.26564067532308, - "activation_energy_abs_error": 3.2593260040448513, - "enthalpy_of_reaction_pred": 60.98433986003511, - "enthalpy_of_reaction_ref": 58.69052710864344, - "enthalpy_of_reaction_abs_error": 2.2938127513916697 - }, - "008465": { - "activation_energy_pred": 90.19286600424675, - "activation_energy_ref": 90.5923317494453, - "activation_energy_abs_error": 0.3994657451985404, - "enthalpy_of_reaction_pred": 88.68402155424701, - "enthalpy_of_reaction_ref": 77.70661091408692, - "enthalpy_of_reaction_abs_error": 10.977410640160087 - }, - "000608": { - "activation_energy_pred": 65.1055120145611, - "activation_energy_ref": 70.47372726717731, - "activation_energy_abs_error": 5.36821525261621, - "enthalpy_of_reaction_pred": 38.37419317633612, - "enthalpy_of_reaction_ref": 43.83133711680421, - "enthalpy_of_reaction_abs_error": 5.457143940468086 - }, - "007049": { - "activation_energy_pred": 88.61646135497722, - "activation_energy_ref": 90.45284173227265, - "activation_energy_abs_error": 1.836380377295427, - "enthalpy_of_reaction_pred": -4.751734014222166, - "enthalpy_of_reaction_ref": -4.190663297486026, - "enthalpy_of_reaction_abs_error": 0.5610707167361397 - }, - "008001": { - "activation_energy_pred": 81.43256016762462, - "activation_energy_ref": 91.15586648654426, - "activation_energy_abs_error": 9.72330631891964, - "enthalpy_of_reaction_pred": 56.06370534771122, - "enthalpy_of_reaction_ref": 52.95690002365154, - "enthalpy_of_reaction_abs_error": 3.1068053240596782 - }, - "007875": { - "activation_energy_pred": 73.59557705416228, - "activation_energy_ref": 73.04312658708659, - "activation_energy_abs_error": 0.5524504670756869, - "enthalpy_of_reaction_pred": 48.0916018357384, - "enthalpy_of_reaction_ref": 47.34380928383325, - "enthalpy_of_reaction_abs_error": 0.7477925519051496 - }, - "011910": { - "activation_energy_pred": 51.717332529020496, - "activation_energy_ref": 47.23725592001574, - "activation_energy_abs_error": 4.480076609004755, - "enthalpy_of_reaction_pred": -2.0155459443922155, - "enthalpy_of_reaction_ref": -0.10902550010359846, - "enthalpy_of_reaction_abs_error": 1.906520444288617 - }, - "000862": { - "activation_energy_pred": 87.46793796765269, - "activation_energy_ref": 84.90864324712311, - "activation_energy_abs_error": 2.5592947205295786, - "enthalpy_of_reaction_pred": 54.70124132942874, - "enthalpy_of_reaction_ref": 50.93683314486407, - "enthalpy_of_reaction_abs_error": 3.7644081845646724 - }, - "008233": { - "activation_energy_pred": 85.98161358406651, - "activation_energy_ref": 86.33563550692634, - "activation_energy_abs_error": 0.3540219228598289, - "enthalpy_of_reaction_pred": 15.71900635981001, - "enthalpy_of_reaction_ref": 17.27305889801937, - "enthalpy_of_reaction_abs_error": 1.554052538209362 - }, - "002709": { - "activation_energy_pred": 51.40205159917241, - "activation_energy_ref": 58.503214156924514, - "activation_energy_abs_error": 7.1011625577521045, - "enthalpy_of_reaction_pred": -31.73077358302544, - "enthalpy_of_reaction_ref": -26.160987615323393, - "enthalpy_of_reaction_abs_error": 5.569785967702046 - }, - "010836": { - "activation_energy_pred": 129.08502070818213, - "activation_energy_ref": 132.09050796666997, - "activation_energy_abs_error": 3.0054872584878467, - "enthalpy_of_reaction_pred": 96.76872539828764, - "enthalpy_of_reaction_ref": 97.94863533577882, - "enthalpy_of_reaction_abs_error": 1.1799099374911748 - }, - "007881": { - "activation_energy_pred": 94.65183915500529, - "activation_energy_ref": 95.73440197258606, - "activation_energy_abs_error": 1.0825628175807651, - "enthalpy_of_reaction_pred": 87.62557843257673, - "enthalpy_of_reaction_ref": 89.98068818458705, - "enthalpy_of_reaction_abs_error": 2.3551097520103212 - }, - "006953": { - "activation_energy_pred": 56.637967041373486, - "activation_energy_ref": 61.12160502225743, - "activation_energy_abs_error": 4.483637980883941, - "enthalpy_of_reaction_pred": 19.299696920264978, - "enthalpy_of_reaction_ref": 20.338117955980124, - "enthalpy_of_reaction_abs_error": 1.038421035715146 - }, - "009127": { - "activation_energy_pred": 75.70120326423785, - "activation_energy_ref": 79.85082206636434, - "activation_energy_abs_error": 4.149618802126497, - "enthalpy_of_reaction_pred": 53.65405824096524, - "enthalpy_of_reaction_ref": 51.51013155246619, - "enthalpy_of_reaction_abs_error": 2.14392668849905 - }, - "000298": { - "activation_energy_pred": 91.27382919230149, - "activation_energy_ref": 92.37006935020327, - "activation_energy_abs_error": 1.096240157901775, - "enthalpy_of_reaction_pred": 20.695941038167803, - "enthalpy_of_reaction_ref": 19.581564198306296, - "enthalpy_of_reaction_abs_error": 1.1143768398615066 - }, - "004638": { - "activation_energy_pred": 122.6555417458585, - "activation_energy_ref": 124.68498906507739, - "activation_energy_abs_error": 2.029447319218889, - "enthalpy_of_reaction_pred": 97.5344076565234, - "enthalpy_of_reaction_ref": 99.92772057632101, - "enthalpy_of_reaction_abs_error": 2.3933129197976086 - }, - "001178": { - "activation_energy_pred": 52.04387349207536, - "activation_energy_ref": 53.45312426914461, - "activation_energy_abs_error": 1.4092507770692464, - "enthalpy_of_reaction_pred": 15.606406027683988, - "enthalpy_of_reaction_ref": 16.72757905119215, - "enthalpy_of_reaction_abs_error": 1.1211730235081632 - }, - "001944": { - "activation_energy_pred": 65.36449277834618, - "activation_energy_ref": 68.68366186672938, - "activation_energy_abs_error": 3.3191690883832052, - "enthalpy_of_reaction_pred": 11.89059506871854, - "enthalpy_of_reaction_ref": 12.841874553763773, - "enthalpy_of_reaction_abs_error": 0.9512794850452337 - }, - "000896": { - "activation_energy_pred": 104.68452874425566, - "activation_energy_ref": 107.13594341557473, - "activation_energy_abs_error": 2.451414671319071, - "enthalpy_of_reaction_pred": 22.75652711544535, - "enthalpy_of_reaction_ref": 23.867320403514896, - "enthalpy_of_reaction_abs_error": 1.1107932880695444 - }, - "010238": { - "activation_energy_pred": 111.99229029691196, - "activation_energy_ref": 114.58290793586639, - "activation_energy_abs_error": 2.590617638954427, - "enthalpy_of_reaction_pred": 63.61918763097492, - "enthalpy_of_reaction_ref": 63.85743202231242, - "enthalpy_of_reaction_abs_error": 0.23824439133750275 - }, - "009315": { - "activation_energy_pred": 90.23790613704477, - "activation_energy_ref": 93.34448529037763, - "activation_energy_abs_error": 3.1065791533328593, - "enthalpy_of_reaction_pred": 74.54141984367743, - "enthalpy_of_reaction_ref": 73.64498866011854, - "enthalpy_of_reaction_abs_error": 0.8964311835588887 - }, - "004852": { - "activation_energy_pred": 74.00093824969372, - "activation_energy_ref": 76.17665985284839, - "activation_energy_abs_error": 2.1757216031546704, - "enthalpy_of_reaction_pred": 6.575859394069994, - "enthalpy_of_reaction_ref": 7.948437882325379, - "enthalpy_of_reaction_abs_error": 1.3725784882553853 - }, - "005980": { - "activation_energy_pred": 87.1526570378046, - "activation_energy_ref": 85.82875853547012, - "activation_energy_abs_error": 1.3238985023344867, - "enthalpy_of_reaction_pred": 14.086301544477465, - "enthalpy_of_reaction_ref": 13.574666536529548, - "enthalpy_of_reaction_abs_error": 0.5116350079479162 - }, - "006739": { - "activation_energy_pred": 158.6989080478961, - "activation_energy_ref": 169.3781053678831, - "activation_energy_abs_error": 10.679197319986997, - "enthalpy_of_reaction_pred": 32.78921670463751, - "enthalpy_of_reaction_ref": 33.77440504159313, - "enthalpy_of_reaction_abs_error": 0.9851883369556163 - }, - "002399": { - "activation_energy_pred": 23.983870735188248, - "activation_energy_ref": 22.230928177101305, - "activation_energy_abs_error": 1.7529425580869429, - "enthalpy_of_reaction_pred": -17.97101300160284, - "enthalpy_of_reaction_ref": -19.28002551299869, - "enthalpy_of_reaction_abs_error": 1.3090125113958493 - }, - "009771": { - "activation_energy_pred": 79.7210351198446, - "activation_energy_ref": 80.89620543492492, - "activation_energy_abs_error": 1.1751703150803223, - "enthalpy_of_reaction_pred": 46.188656223414, - "enthalpy_of_reaction_ref": 33.76776128524216, - "enthalpy_of_reaction_abs_error": 12.420894938171841 - }, - "002997": { - "activation_energy_pred": 122.99334274212015, - "activation_energy_ref": 126.66437538465834, - "activation_energy_abs_error": 3.6710326425381936, - "enthalpy_of_reaction_pred": 86.76981590868672, - "enthalpy_of_reaction_ref": 91.58657479204703, - "enthalpy_of_reaction_abs_error": 4.816758883360308 - }, - "003845": { - "activation_energy_pred": 78.23471073625842, - "activation_energy_ref": 82.34840198836173, - "activation_energy_abs_error": 4.113691252103308, - "enthalpy_of_reaction_pred": 15.561365894856863, - "enthalpy_of_reaction_ref": 16.564749635726912, - "enthalpy_of_reaction_abs_error": 1.0033837408700492 - }, - "009543": { - "activation_energy_pred": 89.62986434379127, - "activation_energy_ref": 92.69315551783075, - "activation_energy_abs_error": 3.0632911740394775, - "enthalpy_of_reaction_pred": 85.41861192361102, - "enthalpy_of_reaction_ref": 79.23268070392078, - "enthalpy_of_reaction_abs_error": 6.1859312196902465 - }, - "003079": { - "activation_energy_pred": 59.00257401523413, - "activation_energy_ref": 58.25451697577955, - "activation_energy_abs_error": 0.7480570394545794, - "enthalpy_of_reaction_pred": 57.538769698061515, - "enthalpy_of_reaction_ref": 55.07260894367937, - "enthalpy_of_reaction_abs_error": 2.4661607543821447 - }, - "008491": { - "activation_energy_pred": 76.07278436011984, - "activation_energy_ref": 77.52547547919676, - "activation_energy_abs_error": 1.452691119076917, - "enthalpy_of_reaction_pred": 25.19995432178257, - "enthalpy_of_reaction_ref": 26.39198978303466, - "enthalpy_of_reaction_abs_error": 1.1920354612520896 - }, - "007244": { - "activation_energy_pred": 92.10707164977794, - "activation_energy_ref": 95.2440904348623, - "activation_energy_abs_error": 3.137018785084365, - "enthalpy_of_reaction_pred": 47.584900341316825, - "enthalpy_of_reaction_ref": 47.32248990124208, - "enthalpy_of_reaction_abs_error": 0.26241044007474557 - }, - "011321": { - "activation_energy_pred": 110.44966574726277, - "activation_energy_ref": 113.87353899836307, - "activation_energy_abs_error": 3.4238732511003036, - "enthalpy_of_reaction_pred": 40.68249998419196, - "enthalpy_of_reaction_ref": 36.91828072987846, - "enthalpy_of_reaction_abs_error": 3.7642192543135025 - }, - "006396": { - "activation_energy_pred": 80.68939797583153, - "activation_energy_ref": 83.07303226948716, - "activation_energy_abs_error": 2.383634293655632, - "enthalpy_of_reaction_pred": 26.708798771782313, - "enthalpy_of_reaction_ref": 27.468432986875996, - "enthalpy_of_reaction_abs_error": 0.7596342150936835 - }, - "002736": { - "activation_energy_pred": 79.02291306087864, - "activation_energy_ref": 83.16857930578408, - "activation_energy_abs_error": 4.145666244905442, - "enthalpy_of_reaction_pred": -0.9345827563665807, - "enthalpy_of_reaction_ref": -4.807679159013787, - "enthalpy_of_reaction_abs_error": 3.8730964026472066 - }, - "000061": { - "activation_energy_pred": 88.90922221841174, - "activation_energy_ref": 92.81267172086518, - "activation_energy_abs_error": 3.903449502453441, - "enthalpy_of_reaction_pred": 73.40415648958879, - "enthalpy_of_reaction_ref": 78.88080082589295, - "enthalpy_of_reaction_abs_error": 5.476644336304162 - }, - "005513": { - "activation_energy_pred": 75.93766396160936, - "activation_energy_ref": 79.37833280107589, - "activation_energy_abs_error": 3.4406688394665252, - "enthalpy_of_reaction_pred": 67.7403597854427, - "enthalpy_of_reaction_ref": 71.11956419848138, - "enthalpy_of_reaction_abs_error": 3.3792044130386785 - }, - "001381": { - "activation_energy_pred": 90.21538607066032, - "activation_energy_ref": 89.88798909992329, - "activation_energy_abs_error": 0.327396970737027, - "enthalpy_of_reaction_pred": 30.18814903337625, - "enthalpy_of_reaction_ref": 29.83541790090385, - "enthalpy_of_reaction_abs_error": 0.3527311324723996 - }, - "000253": { - "activation_energy_pred": 108.42285976963467, - "activation_energy_ref": 112.46707100389176, - "activation_energy_abs_error": 4.044211234257091, - "enthalpy_of_reaction_pred": 34.83854274870828, - "enthalpy_of_reaction_ref": 35.57131663284963, - "enthalpy_of_reaction_abs_error": 0.732773884141352 - }, - "005721": { - "activation_energy_pred": 69.13660390337463, - "activation_energy_ref": 68.96444988125586, - "activation_energy_abs_error": 0.17215402211877517, - "enthalpy_of_reaction_pred": 38.982234969647834, - "enthalpy_of_reaction_ref": 37.195769613434095, - "enthalpy_of_reaction_abs_error": 1.7864653562137391 - }, - "008802": { - "activation_energy_pred": 89.99018540649558, - "activation_energy_ref": 92.50563517428236, - "activation_energy_abs_error": 2.5154497677867766, - "enthalpy_of_reaction_pred": 68.97896343845059, - "enthalpy_of_reaction_ref": 61.24103425251087, - "enthalpy_of_reaction_abs_error": 7.73792918593972 - }, - "007076": { - "activation_energy_pred": 74.3162191795127, - "activation_energy_ref": 75.4888596701785, - "activation_energy_abs_error": 1.172640490665799, - "enthalpy_of_reaction_pred": 41.34684194350848, - "enthalpy_of_reaction_ref": 40.369780125358375, - "enthalpy_of_reaction_abs_error": 0.977061818150105 - }, - "011113": { - "activation_energy_pred": 71.77145167428534, - "activation_energy_ref": 78.70238156567211, - "activation_energy_abs_error": 6.930929891386768, - "enthalpy_of_reaction_pred": 48.75594379505492, - "enthalpy_of_reaction_ref": 56.03346076505841, - "enthalpy_of_reaction_abs_error": 7.277516970003489 - }, - "006998": { - "activation_energy_pred": 82.62612368777627, - "activation_energy_ref": 84.39350398420356, - "activation_energy_abs_error": 1.7673802964272909, - "enthalpy_of_reaction_pred": 68.95644337203703, - "enthalpy_of_reaction_ref": 56.963121601671446, - "enthalpy_of_reaction_abs_error": 11.993321770365583 - }, - "002504": { - "activation_energy_pred": 79.169293492625, - "activation_energy_ref": 81.47434143844293, - "activation_energy_abs_error": 2.3050479458179325, - "enthalpy_of_reaction_pred": 76.75964638587902, - "enthalpy_of_reaction_ref": 71.64112206737627, - "enthalpy_of_reaction_abs_error": 5.11852431850275 - }, - "000637": { - "activation_energy_pred": 105.20249027185491, - "activation_energy_ref": 113.02468286748626, - "activation_energy_abs_error": 7.82219259563135, - "enthalpy_of_reaction_pred": 61.20954052422894, - "enthalpy_of_reaction_ref": 59.43342557037249, - "enthalpy_of_reaction_abs_error": 1.7761149538564496 - }, - "004297": { - "activation_energy_pred": 72.15429280340322, - "activation_energy_ref": 75.25542515036068, - "activation_energy_abs_error": 3.1011323469574563, - "enthalpy_of_reaction_pred": 36.775268460653024, - "enthalpy_of_reaction_ref": 65.71604398236377, - "enthalpy_of_reaction_abs_error": 28.940775521710748 - }, - "005345": { - "activation_energy_pred": 86.67973564303247, - "activation_energy_ref": 87.60956754401559, - "activation_energy_abs_error": 0.9298319009831175, - "enthalpy_of_reaction_pred": 27.181720166583546, - "enthalpy_of_reaction_ref": 28.396780446229968, - "enthalpy_of_reaction_abs_error": 1.2150602796464227 - }, - "011577": { - "activation_energy_pred": 94.94460001843981, - "activation_energy_ref": 98.29601572005777, - "activation_energy_abs_error": 3.3514157016179524, - "enthalpy_of_reaction_pred": 27.654641561355675, - "enthalpy_of_reaction_ref": 28.12014328117948, - "enthalpy_of_reaction_abs_error": 0.4655017198238056 - }, - "007412": { - "activation_energy_pred": 97.62448792220675, - "activation_energy_ref": 99.81590159243206, - "activation_energy_abs_error": 2.1914136702253018, - "enthalpy_of_reaction_pred": 21.889504558348563, - "enthalpy_of_reaction_ref": 21.3893926969904, - "enthalpy_of_reaction_abs_error": 0.5001118613581639 - }, - "002160": { - "activation_energy_pred": 70.938209216838, - "activation_energy_ref": 72.89443960317294, - "activation_energy_abs_error": 1.956230386334937, - "enthalpy_of_reaction_pred": 9.908829223946668, - "enthalpy_of_reaction_ref": 11.472899872489506, - "enthalpy_of_reaction_abs_error": 1.5640706485428382 - }, - "009588": { - "activation_energy_pred": 62.44814417720772, - "activation_energy_ref": 65.24140976430499, - "activation_energy_abs_error": 2.7932655870972667, - "enthalpy_of_reaction_pred": 6.260578464221908, - "enthalpy_of_reaction_ref": 8.152506465907209, - "enthalpy_of_reaction_abs_error": 1.8919280016853008 - }, - "011745": { - "activation_energy_pred": 60.3762980667816, - "activation_energy_ref": 57.71910451402073, - "activation_energy_abs_error": 2.657193552760873, - "enthalpy_of_reaction_pred": 27.114159967313753, - "enthalpy_of_reaction_ref": 25.281897075125016, - "enthalpy_of_reaction_abs_error": 1.8322628921887372 - }, - "007620": { - "activation_energy_pred": 111.9022100312286, - "activation_energy_ref": 114.9422183415154, - "activation_energy_abs_error": 3.040008310286794, - "enthalpy_of_reaction_pred": 63.956988627207465, - "enthalpy_of_reaction_ref": 66.50665179942735, - "enthalpy_of_reaction_abs_error": 2.54966317221988 - }, - "010697": { - "activation_energy_pred": 96.90384579679812, - "activation_energy_ref": 98.73800520211807, - "activation_energy_abs_error": 1.8341594053199515, - "enthalpy_of_reaction_pred": -9.593548294098582, - "enthalpy_of_reaction_ref": -9.722534798784181, - "enthalpy_of_reaction_abs_error": 0.12898650468559936 - }, - "002352": { - "activation_energy_pred": 75.10442150416202, - "activation_energy_ref": 76.90116036494146, - "activation_energy_abs_error": 1.796738860779442, - "enthalpy_of_reaction_pred": 37.60851091812947, - "enthalpy_of_reaction_ref": 39.260494708345504, - "enthalpy_of_reaction_abs_error": 1.6519837902160361 - }, - "003280": { - "activation_energy_pred": 81.10601920454064, - "activation_energy_ref": 82.73528942640405, - "activation_energy_abs_error": 1.6292702218634076, - "enthalpy_of_reaction_pred": 52.5730950528814, - "enthalpy_of_reaction_ref": 51.47986752461293, - "enthalpy_of_reaction_abs_error": 1.0932275282684714 - }, - "008668": { - "activation_energy_pred": 96.00304314008099, - "activation_energy_ref": 109.06105129717616, - "activation_energy_abs_error": 13.058008157095173, - "enthalpy_of_reaction_pred": 13.241799053794239, - "enthalpy_of_reaction_ref": 12.775100520055275, - "enthalpy_of_reaction_abs_error": 0.4666985337389633 - }, - "000405": { - "activation_energy_pred": 138.52092853735667, - "activation_energy_ref": 166.51115411845967, - "activation_energy_abs_error": 27.990225581103005, - "enthalpy_of_reaction_pred": 160.95091468971805, - "enthalpy_of_reaction_ref": 86.76328482935787, - "enthalpy_of_reaction_abs_error": 74.18762986036018 - }, - "004899": { - "activation_energy_pred": 92.26471211470198, - "activation_energy_ref": 95.34112680211547, - "activation_energy_abs_error": 3.0764146874134894, - "enthalpy_of_reaction_pred": 73.19021585863084, - "enthalpy_of_reaction_ref": 71.58506633431534, - "enthalpy_of_reaction_abs_error": 1.6051495243154932 - }, - "005177": { - "activation_energy_pred": 93.75103649828816, - "activation_energy_ref": 96.32544333543046, - "activation_energy_abs_error": 2.5744068371423054, - "enthalpy_of_reaction_pred": 47.674980606971076, - "enthalpy_of_reaction_ref": 51.26938290800899, - "enthalpy_of_reaction_abs_error": 3.594402301037917 - }, - "001711": { - "activation_energy_pred": 92.09581161657115, - "activation_energy_ref": 96.1019560326531, - "activation_energy_abs_error": 4.006144416081952, - "enthalpy_of_reaction_pred": 74.9918211720651, - "enthalpy_of_reaction_ref": 74.75720931531396, - "enthalpy_of_reaction_abs_error": 0.23461185675114393 - }, - "004263": { - "activation_energy_pred": 78.48243146686582, - "activation_energy_ref": 79.48588936429587, - "activation_energy_abs_error": 1.003457897430053, - "enthalpy_of_reaction_pred": 22.339905886678025, - "enthalpy_of_reaction_ref": 22.06107925271499, - "enthalpy_of_reaction_abs_error": 0.2788266339630354 - }, - "006534": { - "activation_energy_pred": 86.16177411540411, - "activation_energy_ref": 89.64908094063867, - "activation_energy_abs_error": 3.4873068252345547, - "enthalpy_of_reaction_pred": -15.5388458284433, - "enthalpy_of_reaction_ref": -14.993076161365025, - "enthalpy_of_reaction_abs_error": 0.5457696670782752 - }, - "011583": { - "activation_energy_pred": 105.70919176624739, - "activation_energy_ref": 107.48339972845861, - "activation_energy_abs_error": 1.7742079622112215, - "enthalpy_of_reaction_pred": 76.83846661832649, - "enthalpy_of_reaction_ref": 77.25332764230552, - "enthalpy_of_reaction_abs_error": 0.4148610239790287 - }, - "010451": { - "activation_energy_pred": 99.60625376697863, - "activation_energy_ref": 100.33309996480239, - "activation_energy_abs_error": 0.726846197823761, - "enthalpy_of_reaction_pred": 20.13293937771232, - "enthalpy_of_reaction_ref": 18.969649800274055, - "enthalpy_of_reaction_abs_error": 1.1632895774382632 - }, - "002194": { - "activation_energy_pred": 116.58638384615188, - "activation_energy_ref": 121.29036718900898, - "activation_energy_abs_error": 4.7039833428571, - "enthalpy_of_reaction_pred": 4.864334346289979, - "enthalpy_of_reaction_ref": 5.6626598448783625, - "enthalpy_of_reaction_abs_error": 0.7983254985883832 - }, - "003046": { - "activation_energy_pred": 91.7017104542465, - "activation_energy_ref": 93.81931899377378, - "activation_energy_abs_error": 2.117608539527282, - "enthalpy_of_reaction_pred": 75.64490309820394, - "enthalpy_of_reaction_ref": 76.54197633976582, - "enthalpy_of_reaction_abs_error": 0.8970732415618841 - }, - "006706": { - "activation_energy_pred": 63.123746169760125, - "activation_energy_ref": 64.54275542515097, - "activation_energy_abs_error": 1.419009255390847, - "enthalpy_of_reaction_pred": 31.798333782266127, - "enthalpy_of_reaction_ref": 26.452444231777918, - "enthalpy_of_reaction_abs_error": 5.345889550488209 - }, - "010663": { - "activation_energy_pred": 110.39336558119976, - "activation_energy_ref": 110.82725659199059, - "activation_energy_abs_error": 0.4338910107908305, - "enthalpy_of_reaction_pred": 24.817113192664692, - "enthalpy_of_reaction_ref": 23.580896287370706, - "enthalpy_of_reaction_abs_error": 1.2362169052939862 - }, - "003274": { - "activation_energy_pred": 68.93392330559436, - "activation_energy_ref": 71.79846956019173, - "activation_energy_abs_error": 2.8645462545973714, - "enthalpy_of_reaction_pred": 36.93290892557707, - "enthalpy_of_reaction_ref": 41.27481385154533, - "enthalpy_of_reaction_abs_error": 4.341904925968265 - }, - "001523": { - "activation_energy_pred": 118.80461038835347, - "activation_energy_ref": 131.17459027722361, - "activation_energy_abs_error": 12.369979888870148, - "enthalpy_of_reaction_pred": 115.57298085736693, - "enthalpy_of_reaction_ref": 128.77931152679957, - "enthalpy_of_reaction_abs_error": 13.206330669432646 - }, - "004051": { - "activation_energy_pred": 101.25021861548885, - "activation_energy_ref": 106.36537348132697, - "activation_energy_abs_error": 5.115154865838122, - "enthalpy_of_reaction_pred": 11.642874338140246, - "enthalpy_of_reaction_ref": 6.84382088467828, - "enthalpy_of_reaction_abs_error": 4.7990534534619655 - }, - "005183": { - "activation_energy_pred": 68.38218167837476, - "activation_energy_ref": 67.31300828396343, - "activation_energy_abs_error": 1.0691733944113366, - "enthalpy_of_reaction_pred": 49.825646949902875, - "enthalpy_of_reaction_ref": 31.928400248405524, - "enthalpy_of_reaction_abs_error": 17.89724670149735 - }, - "010207": { - "activation_energy_pred": 63.30390670109773, - "activation_energy_ref": 64.43153452049592, - "activation_energy_abs_error": 1.1276278193981852, - "enthalpy_of_reaction_pred": 4.098652088083327, - "enthalpy_of_reaction_ref": 5.007663409021916, - "enthalpy_of_reaction_abs_error": 0.909011320938589 - }, - "006362": { - "activation_energy_pred": 105.46147103566909, - "activation_energy_ref": 109.6257028755208, - "activation_energy_abs_error": 4.164231839851709, - "enthalpy_of_reaction_pred": 17.723292270995444, - "enthalpy_of_reaction_ref": 17.53584291340667, - "enthalpy_of_reaction_abs_error": 0.18744935758877546 - }, - "003610": { - "activation_energy_pred": 69.12534387016785, - "activation_energy_ref": 71.46881368238246, - "activation_energy_abs_error": 2.3434698122146074, - "enthalpy_of_reaction_pred": 55.17416272420087, - "enthalpy_of_reaction_ref": 53.8163278689608, - "enthalpy_of_reaction_abs_error": 1.3578348552400712 - }, - "001147": { - "activation_energy_pred": 72.4695737332222, - "activation_energy_ref": 74.5877501370851, - "activation_energy_abs_error": 2.11817640386289, - "enthalpy_of_reaction_pred": 7.76942291422165, - "enthalpy_of_reaction_ref": 8.957031689555151, - "enthalpy_of_reaction_abs_error": 1.1876087753335014 - }, - "000095": { - "activation_energy_pred": 54.25084000107017, - "activation_energy_ref": 59.796803366800305, - "activation_energy_abs_error": 5.545963365730131, - "enthalpy_of_reaction_pred": -15.550105861650081, - "enthalpy_of_reaction_ref": -11.180392742477125, - "enthalpy_of_reaction_abs_error": 4.369713119172957 - }, - "004435": { - "activation_energy_pred": 85.35105172437034, - "activation_energy_ref": 91.17299266270129, - "activation_energy_abs_error": 5.821940938330954, - "enthalpy_of_reaction_pred": 50.77148973947624, - "enthalpy_of_reaction_ref": 49.33316152027692, - "enthalpy_of_reaction_abs_error": 1.4383282191993203 - }, - "001375": { - "activation_energy_pred": 54.27336006745463, - "activation_energy_ref": 55.52659107267391, - "activation_energy_abs_error": 1.253231005219277, - "enthalpy_of_reaction_pred": -16.28200802023639, - "enthalpy_of_reaction_ref": -17.567566779238405, - "enthalpy_of_reaction_abs_error": 1.285558759002015 - }, - "004607": { - "activation_energy_pred": 51.41331163237919, - "activation_energy_ref": 51.8952911432425, - "activation_energy_abs_error": 0.4819795108633116, - "enthalpy_of_reaction_pred": 7.138861054525478, - "enthalpy_of_reaction_ref": 6.817569466045825, - "enthalpy_of_reaction_abs_error": 0.321291588479653 - }, - "010035": { - "activation_energy_pred": 87.67061856540386, - "activation_energy_ref": 90.1453578970104, - "activation_energy_abs_error": 2.4747393316065427, - "enthalpy_of_reaction_pred": 98.34513004755718, - "enthalpy_of_reaction_ref": 83.13135720218997, - "enthalpy_of_reaction_abs_error": 15.213772845367203 - }, - "007082": { - "activation_energy_pred": 71.72641154145822, - "activation_energy_ref": 71.85554405485163, - "activation_energy_abs_error": 0.12913251339341514, - "enthalpy_of_reaction_pred": 64.02454882647726, - "enthalpy_of_reaction_ref": 64.18128142962814, - "enthalpy_of_reaction_abs_error": 0.15673260315088555 - }, - "006150": { - "activation_energy_pred": 99.89901463041315, - "activation_energy_ref": 100.26236025965773, - "activation_energy_abs_error": 0.36334562924457714, - "enthalpy_of_reaction_pred": 22.83534734789282, - "enthalpy_of_reaction_ref": 23.01818176789675, - "enthalpy_of_reaction_abs_error": 0.18283442000392824 - }, - "009924": { - "activation_energy_pred": 89.56230414455058, - "activation_energy_ref": 91.1900744739687, - "activation_energy_abs_error": 1.6277703294181265, - "enthalpy_of_reaction_pred": 66.7044367302442, - "enthalpy_of_reaction_ref": 67.19912736673723, - "enthalpy_of_reaction_abs_error": 0.4946906364930328 - }, - "003422": { - "activation_energy_pred": 73.34785632355488, - "activation_energy_ref": 77.2775869066827, - "activation_energy_abs_error": 3.929730583127821, - "enthalpy_of_reaction_pred": 47.314659544295864, - "enthalpy_of_reaction_ref": 47.8378762146167, - "enthalpy_of_reaction_abs_error": 0.523216670320835 - }, - "010809": { - "activation_energy_pred": 86.94997644005343, - "activation_energy_ref": 87.5385079344851, - "activation_energy_abs_error": 0.5885314944316633, - "enthalpy_of_reaction_pred": 58.57469275331823, - "enthalpy_of_reaction_ref": 59.721982089133235, - "enthalpy_of_reaction_abs_error": 1.1472893358150031 - }, - "009118": { - "activation_energy_pred": 62.22294351304299, - "activation_energy_ref": 61.43781462754123, - "activation_energy_abs_error": 0.7851288855017629, - "enthalpy_of_reaction_pred": 1.598924715683097, - "enthalpy_of_reaction_ref": 2.304866184713319, - "enthalpy_of_reaction_abs_error": 0.7059414690302219 - }, - "003482": { - "activation_energy_pred": 111.99229029691196, - "activation_energy_ref": 111.57906713121338, - "activation_energy_abs_error": 0.4132231656985823, - "enthalpy_of_reaction_pred": 19.479857451602584, - "enthalpy_of_reaction_ref": 18.896651249408023, - "enthalpy_of_reaction_abs_error": 0.5832062021945603 - }, - "002550": { - "activation_energy_pred": 84.64166963219759, - "activation_energy_ref": 84.56662524488638, - "activation_energy_abs_error": 0.075044387311209, - "enthalpy_of_reaction_pred": 59.93715677160071, - "enthalpy_of_reaction_ref": 59.14535173185868, - "enthalpy_of_reaction_abs_error": 0.7918050397420302 - }, - "007022": { - "activation_energy_pred": 118.9059506872436, - "activation_energy_ref": 122.33002547506476, - "activation_energy_abs_error": 3.424074787821155, - "enthalpy_of_reaction_pred": 65.3532327451394, - "enthalpy_of_reaction_ref": 60.73368677444523, - "enthalpy_of_reaction_abs_error": 4.619545970694162 - }, - "008856": { - "activation_energy_pred": 69.42936476680916, - "activation_energy_ref": 66.48960832893499, - "activation_energy_abs_error": 2.9397564378741663, - "enthalpy_of_reaction_pred": -10.471830884373048, - "enthalpy_of_reaction_ref": -11.63349246775033, - "enthalpy_of_reaction_abs_error": 1.1616615833772812 - }, - "010095": { - "activation_energy_pred": 80.03631604969269, - "activation_energy_ref": 80.29869156310451, - "activation_energy_abs_error": 0.2623755134118255, - "enthalpy_of_reaction_pred": 64.4299100220087, - "enthalpy_of_reaction_ref": 62.059371461189585, - "enthalpy_of_reaction_abs_error": 2.3705385608191136 - }, - "011147": { - "activation_energy_pred": 91.43146965725464, - "activation_energy_ref": 93.64058259027661, - "activation_energy_abs_error": 2.20911293302197, - "enthalpy_of_reaction_pred": 6.215538331394782, - "enthalpy_of_reaction_ref": 7.015446225559572, - "enthalpy_of_reaction_abs_error": 0.7999078941647895 - }, - "009984": { - "activation_energy_pred": 81.0722391049494, - "activation_energy_ref": 82.47611239805701, - "activation_energy_abs_error": 1.4038732931076083, - "enthalpy_of_reaction_pred": 52.83207581672468, - "enthalpy_of_reaction_ref": 50.4292191635177, - "enthalpy_of_reaction_abs_error": 2.4028566532069817 - }, - "005775": { - "activation_energy_pred": 67.99934054925689, - "activation_energy_ref": 66.95093903294764, - "activation_energy_abs_error": 1.0484015163092408, - "enthalpy_of_reaction_pred": -17.6895121713751, - "enthalpy_of_reaction_ref": -19.05686646042159, - "enthalpy_of_reaction_abs_error": 1.3673542890464887 - }, - "000207": { - "activation_energy_pred": 108.49041996890446, - "activation_energy_ref": 111.70161031433963, - "activation_energy_abs_error": 3.2111903454351705, - "enthalpy_of_reaction_pred": 59.50927550965571, - "enthalpy_of_reaction_ref": 63.52187040206627, - "enthalpy_of_reaction_abs_error": 4.012594892410561 - }, - "005547": { - "activation_energy_pred": 67.01971766009228, - "activation_energy_ref": 67.94118797787814, - "activation_energy_abs_error": 0.921470317785861, - "enthalpy_of_reaction_pred": 47.56238027490326, - "enthalpy_of_reaction_ref": 46.03970527468482, - "enthalpy_of_reaction_abs_error": 1.5226750002184417 - }, - "004495": { - "activation_energy_pred": 123.17350327345775, - "activation_energy_ref": 125.77738531620707, - "activation_energy_abs_error": 2.6038820427493192, - "enthalpy_of_reaction_pred": 107.75851781028905, - "enthalpy_of_reaction_ref": 106.0740202156885, - "enthalpy_of_reaction_abs_error": 1.6844975946005434 - }, - "000809": { - "activation_energy_pred": 55.714644318213686, - "activation_energy_ref": 56.922456102707656, - "activation_energy_abs_error": 1.2078117844939698, - "enthalpy_of_reaction_pred": 24.096471067285165, - "enthalpy_of_reaction_ref": 23.335338473203592, - "enthalpy_of_reaction_abs_error": 0.7611325940815732 - }, - "000035": { - "activation_energy_pred": 118.55688965774607, - "activation_energy_ref": 121.3192770513997, - "activation_energy_abs_error": 2.7623873936536256, - "enthalpy_of_reaction_pred": 89.21324311505305, - "enthalpy_of_reaction_ref": 96.4082244449528, - "enthalpy_of_reaction_abs_error": 7.194981329899747 - }, - "008258": { - "activation_energy_pred": 96.94888592965435, - "activation_energy_ref": 98.94560892294976, - "activation_energy_abs_error": 1.996722993295407, - "enthalpy_of_reaction_pred": 63.3264267675404, - "enthalpy_of_reaction_ref": 58.257294583600014, - "enthalpy_of_reaction_abs_error": 5.069132183940383 - }, - "002762": { - "activation_energy_pred": 65.49961317685666, - "activation_energy_ref": 67.343076842546, - "activation_energy_abs_error": 1.8434636656893417, - "enthalpy_of_reaction_pred": 49.83690698310966, - "enthalpy_of_reaction_ref": 53.88874490692979, - "enthalpy_of_reaction_abs_error": 4.0518379238201305 - }, - "007210": { - "activation_energy_pred": 96.31832406992908, - "activation_energy_ref": 99.90556673167157, - "activation_energy_abs_error": 3.5872426617424935, - "enthalpy_of_reaction_pred": 35.71682533901185, - "enthalpy_of_reaction_ref": 37.93774005144951, - "enthalpy_of_reaction_abs_error": 2.2209147124376614 - }, - "011375": { - "activation_energy_pred": 83.00896481686505, - "activation_energy_ref": 84.46550096734427, - "activation_energy_abs_error": 1.4565361504792236, - "enthalpy_of_reaction_pred": 27.6996816941828, - "enthalpy_of_reaction_ref": 25.610671239322983, - "enthalpy_of_reaction_abs_error": 2.0890104548598174 - }, - "005123": { - "activation_energy_pred": 61.232060590642504, - "activation_energy_ref": 63.38299866998568, - "activation_energy_abs_error": 2.1509380793431774, - "enthalpy_of_reaction_pred": 7.701862714951858, - "enthalpy_of_reaction_ref": 10.366519071219955, - "enthalpy_of_reaction_abs_error": 2.6646563562680967 - }, - "000451": { - "activation_energy_pred": 76.7146062530228, - "activation_energy_ref": 75.83092310407665, - "activation_energy_abs_error": 0.8836831489461474, - "enthalpy_of_reaction_pred": 41.27928174423869, - "enthalpy_of_reaction_ref": 42.1316478237859, - "enthalpy_of_reaction_abs_error": 0.8523660795472097 - }, - "001583": { - "activation_energy_pred": 66.74947686307132, - "activation_energy_ref": 68.59309932627366, - "activation_energy_abs_error": 1.8436224632023368, - "enthalpy_of_reaction_pred": 14.84072376950644, - "enthalpy_of_reaction_ref": 12.967322666401742, - "enthalpy_of_reaction_abs_error": 1.8734011031046975 - }, - "002306": { - "activation_energy_pred": 132.0576694753836, - "activation_energy_ref": 134.0122583589109, - "activation_energy_abs_error": 1.9545888835273217, - "enthalpy_of_reaction_pred": 81.7478410974727, - "enthalpy_of_reaction_ref": 74.34020757328835, - "enthalpy_of_reaction_abs_error": 7.407633524184348 - }, - "011711": { - "activation_energy_pred": 94.31403815874364, - "activation_energy_ref": 95.79131707982742, - "activation_energy_abs_error": 1.47727892108378, - "enthalpy_of_reaction_pred": 79.99127591686556, - "enthalpy_of_reaction_ref": 80.68115531050717, - "enthalpy_of_reaction_abs_error": 0.6898793936416041 - }, - "007674": { - "activation_energy_pred": 106.45235395806958, - "activation_energy_ref": 107.86883404286345, - "activation_energy_abs_error": 1.416480084793875, - "enthalpy_of_reaction_pred": 71.20845001382986, - "enthalpy_of_reaction_ref": 69.9894942252431, - "enthalpy_of_reaction_abs_error": 1.2189557885867544 - }, - "002134": { - "activation_energy_pred": 57.4599494656286, - "activation_energy_ref": 59.09010429374757, - "activation_energy_abs_error": 1.6301548281189753, - "enthalpy_of_reaction_pred": 31.190291988983518, - "enthalpy_of_reaction_ref": 32.636262912201346, - "enthalpy_of_reaction_abs_error": 1.4459709232178284 - }, - "011523": { - "activation_energy_pred": 93.84111676394241, - "activation_energy_ref": 98.57227964239428, - "activation_energy_abs_error": 4.731162878451869, - "enthalpy_of_reaction_pred": 10.539391083613737, - "enthalpy_of_reaction_ref": 10.991879804467317, - "enthalpy_of_reaction_abs_error": 0.45248872085358016 - }, - "002908": { - "activation_energy_pred": 88.2561402922729, - "activation_energy_ref": 90.54865671516745, - "activation_energy_abs_error": 2.2925164228945505, - "enthalpy_of_reaction_pred": 34.53452185203787, - "enthalpy_of_reaction_ref": 37.411619875143515, - "enthalpy_of_reaction_abs_error": 2.8770980231056456 - }, - "006594": { - "activation_energy_pred": 85.03577079452225, - "activation_energy_ref": 87.13538789370796, - "activation_energy_abs_error": 2.099617099185707, - "enthalpy_of_reaction_pred": 46.68409768459969, - "enthalpy_of_reaction_ref": 47.11911672365386, - "enthalpy_of_reaction_abs_error": 0.4350190390541684 - }, - "007446": { - "activation_energy_pred": 67.54893922089832, - "activation_energy_ref": 68.56383780753822, - "activation_energy_abs_error": 1.0148985866399016, - "enthalpy_of_reaction_pred": -25.650355650141137, - "enthalpy_of_reaction_ref": -25.571722982771462, - "enthalpy_of_reaction_abs_error": 0.07863266736967489 - }, - "005311": { - "activation_energy_pred": 77.53658867729246, - "activation_energy_ref": 81.12819329445483, - "activation_energy_abs_error": 3.591604617162375, - "enthalpy_of_reaction_pred": 21.16886243293993, - "enthalpy_of_reaction_ref": 22.50127104582498, - "enthalpy_of_reaction_abs_error": 1.3324086128850468 - }, - "000663": { - "activation_energy_pred": 82.69368388701696, - "activation_energy_ref": 82.16677646862809, - "activation_energy_abs_error": 0.5269074183888733, - "enthalpy_of_reaction_pred": 80.66687790941796, - "enthalpy_of_reaction_ref": 79.73918292671442, - "enthalpy_of_reaction_abs_error": 0.9276949827035423 - }, - "004005": { - "activation_energy_pred": 63.77682809589896, - "activation_energy_ref": 63.88759244829998, - "activation_energy_abs_error": 0.11076435240102, - "enthalpy_of_reaction_pred": 62.380583977967035, - "enthalpy_of_reaction_ref": 56.35334462640458, - "enthalpy_of_reaction_abs_error": 6.027239351562457 - }, - "004839": { - "activation_energy_pred": 132.06892950856127, - "activation_energy_ref": 138.57215248444118, - "activation_energy_abs_error": 6.503222975879908, - "enthalpy_of_reaction_pred": 21.07878216728568, - "enthalpy_of_reaction_ref": 20.19509851190378, - "enthalpy_of_reaction_abs_error": 0.8836836553819012 - }, - "001577": { - "activation_energy_pred": 79.07921322694165, - "activation_energy_ref": 76.01865196903236, - "activation_energy_abs_error": 3.060561257909285, - "enthalpy_of_reaction_pred": 75.28458203549962, - "enthalpy_of_reaction_ref": 62.0220220987394, - "enthalpy_of_reaction_abs_error": 13.262559936760226 - }, - "003220": { - "activation_energy_pred": 78.93283279522439, - "activation_energy_ref": 82.16867832423304, - "activation_energy_abs_error": 3.2358455290086567, - "enthalpy_of_reaction_pred": 70.64544835337438, - "enthalpy_of_reaction_ref": 76.82300073702936, - "enthalpy_of_reaction_abs_error": 6.177552383654984 - }, - "006752": { - "activation_energy_pred": 52.066393558488926, - "activation_energy_ref": 55.889247107785195, - "activation_energy_abs_error": 3.822853549296269, - "enthalpy_of_reaction_pred": 24.772073059837567, - "enthalpy_of_reaction_ref": 25.056753774901154, - "enthalpy_of_reaction_abs_error": 0.28468071506358683 - }, - "010637": { - "activation_energy_pred": 84.58536946613458, - "activation_energy_ref": 87.47721626257407, - "activation_energy_abs_error": 2.891846796439495, - "enthalpy_of_reaction_pred": 38.2615928442392, - "enthalpy_of_reaction_ref": 41.94610959434067, - "enthalpy_of_reaction_abs_error": 3.6845167501014657 - }, - "007680": { - "activation_energy_pred": 63.82186822872609, - "activation_energy_ref": 62.66796978545608, - "activation_energy_abs_error": 1.153898443270009, - "enthalpy_of_reaction_pred": -23.330788809078513, - "enthalpy_of_reaction_ref": -24.16286599705927, - "enthalpy_of_reaction_abs_error": 0.832077187980758 - }, - "009528": { - "activation_energy_pred": 71.45617074443726, - "activation_energy_ref": 73.6266164384433, - "activation_energy_abs_error": 2.170445694006048, - "enthalpy_of_reaction_pred": 66.0851349037257, - "enthalpy_of_reaction_ref": 68.21886530256597, - "enthalpy_of_reaction_abs_error": 2.133730398840271 - }, - "003012": { - "activation_energy_pred": 137.84532654480427, - "activation_energy_ref": 145.7163643396343, - "activation_energy_abs_error": 7.871037794830045, - "enthalpy_of_reaction_pred": 39.894297659542644, - "enthalpy_of_reaction_ref": 39.90938767348416, - "enthalpy_of_reaction_abs_error": 0.0150900139415171 - }, - "006560": { - "activation_energy_pred": 86.43201491242507, - "activation_energy_ref": 87.38824489782564, - "activation_energy_abs_error": 0.9562299854005687, - "enthalpy_of_reaction_pred": 22.74526708223857, - "enthalpy_of_reaction_ref": 22.09119895339245, - "enthalpy_of_reaction_abs_error": 0.6540681288461201 - }, - "010405": { - "activation_energy_pred": 119.08611121858121, - "activation_energy_ref": 119.78448657452827, - "activation_energy_abs_error": 0.6983753559470642, - "enthalpy_of_reaction_pred": 46.25621642265469, - "enthalpy_of_reaction_ref": 48.29863939905772, - "enthalpy_of_reaction_abs_error": 2.0424229764030315 - }, - "004237": { - "activation_energy_pred": 54.881401860766346, - "activation_energy_ref": 56.80993129621493, - "activation_energy_abs_error": 1.9285294354485814, - "enthalpy_of_reaction_pred": 17.70077220458188, - "enthalpy_of_reaction_ref": 26.81601862690877, - "enthalpy_of_reaction_abs_error": 9.11524642232689 - }, - "000697": { - "activation_energy_pred": 83.29046564709279, - "activation_energy_ref": 84.36156620047404, - "activation_energy_abs_error": 1.0711005533812568, - "enthalpy_of_reaction_pred": 78.22345070305164, - "enthalpy_of_reaction_ref": 80.14072459295858, - "enthalpy_of_reaction_abs_error": 1.9172738899069373 - }, - "001745": { - "activation_energy_pred": 59.37415511117433, - "activation_energy_ref": 61.94764622722869, - "activation_energy_abs_error": 2.573491116054356, - "enthalpy_of_reaction_pred": 19.401037219155114, - "enthalpy_of_reaction_ref": 19.817253234097734, - "enthalpy_of_reaction_abs_error": 0.41621601494261995 - }, - "003476": { - "activation_energy_pred": 102.71402293266146, - "activation_energy_ref": 113.46258236856374, - "activation_energy_abs_error": 10.74855943590228, - "enthalpy_of_reaction_pred": 66.07387487051892, - "enthalpy_of_reaction_ref": 48.968115050694905, - "enthalpy_of_reaction_abs_error": 17.105759819824016 - }, - "006938": { - "activation_energy_pred": 102.53386240129475, - "activation_energy_ref": 103.57254063620348, - "activation_energy_abs_error": 1.0386782349087298, - "enthalpy_of_reaction_pred": 21.596743694884935, - "enthalpy_of_reaction_ref": 21.644979618227808, - "enthalpy_of_reaction_abs_error": 0.04823592334287241 - }, - "010061": { - "activation_energy_pred": 93.75103649828816, - "activation_energy_ref": 98.31248489377322, - "activation_energy_abs_error": 4.561448395485058, - "enthalpy_of_reaction_pred": 21.529183495644247, - "enthalpy_of_reaction_ref": 23.726884666859405, - "enthalpy_of_reaction_abs_error": 2.197701171215158 - }, - "009970": { - "activation_energy_pred": 68.9114032391808, - "activation_energy_ref": 69.57703715760726, - "activation_energy_abs_error": 0.6656339184264652, - "enthalpy_of_reaction_pred": 5.449856073159026, - "enthalpy_of_reaction_ref": 6.632031738612568, - "enthalpy_of_reaction_abs_error": 1.182175665453542 - }, - "006104": { - "activation_energy_pred": 70.12748682574602, - "activation_energy_ref": 70.16643607718288, - "activation_energy_abs_error": 0.03894925143686123, - "enthalpy_of_reaction_pred": 60.443858265993185, - "enthalpy_of_reaction_ref": 60.043946018849965, - "enthalpy_of_reaction_abs_error": 0.39991224714322016 - }, - "005781": { - "activation_energy_pred": 67.96556044963654, - "activation_energy_ref": 68.82059892444522, - "activation_energy_abs_error": 0.8550384748086799, - "enthalpy_of_reaction_pred": 50.07336768051027, - "enthalpy_of_reaction_ref": 49.2318242660258, - "enthalpy_of_reaction_abs_error": 0.8415434144844767 - }, - "004653": { - "activation_energy_pred": 88.97678241768153, - "activation_energy_ref": 93.79288333834847, - "activation_energy_abs_error": 4.8161009206669405, - "enthalpy_of_reaction_pred": 18.30881399786449, - "enthalpy_of_reaction_ref": 22.415411437657895, - "enthalpy_of_reaction_abs_error": 4.106597439793404 - }, - "001321": { - "activation_energy_pred": 93.36819536919938, - "activation_energy_ref": 93.70444334857166, - "activation_energy_abs_error": 0.33624797937227413, - "enthalpy_of_reaction_pred": 33.75757956065354, - "enthalpy_of_reaction_ref": 35.08869641571073, - "enthalpy_of_reaction_abs_error": 1.3311168550571892 - }, - "004461": { - "activation_energy_pred": 65.79237404029118, - "activation_energy_ref": 59.32084353500977, - "activation_energy_abs_error": 6.471530505281407, - "enthalpy_of_reaction_pred": 35.1313036121428, - "enthalpy_of_reaction_ref": 30.875988585758023, - "enthalpy_of_reaction_abs_error": 4.255315026384778 - }, - "001113": { - "activation_energy_pred": 95.03468028412317, - "activation_energy_ref": 97.48736983005074, - "activation_energy_abs_error": 2.4526895459275693, - "enthalpy_of_reaction_pred": 52.6969554182142, - "enthalpy_of_reaction_ref": 50.30785406666109, - "enthalpy_of_reaction_abs_error": 2.3891013515531085 - }, - "003644": { - "activation_energy_pred": 129.72684260111419, - "activation_energy_ref": 131.89210384816397, - "activation_energy_abs_error": 2.1652612470497843, - "enthalpy_of_reaction_pred": 93.94245706286165, - "enthalpy_of_reaction_ref": 94.19736049379571, - "enthalpy_of_reaction_abs_error": 0.2549034309340641 - }, - "002796": { - "activation_energy_pred": 102.60142260056455, - "activation_energy_ref": 105.26104520075023, - "activation_energy_abs_error": 2.659622600185685, - "enthalpy_of_reaction_pred": 66.97467752723605, - "enthalpy_of_reaction_ref": 68.7700922574877, - "enthalpy_of_reaction_abs_error": 1.7954147302516503 - }, - "010253": { - "activation_energy_pred": 81.16231937060365, - "activation_energy_ref": 82.90048103837762, - "activation_energy_abs_error": 1.7381616677739657, - "enthalpy_of_reaction_pred": 27.87984222554951, - "enthalpy_of_reaction_ref": 31.043509826617083, - "enthalpy_of_reaction_abs_error": 3.163667601067573 - }, - "006336": { - "activation_energy_pred": 75.26206196908606, - "activation_energy_ref": 77.52718537973124, - "activation_energy_abs_error": 2.265123410645174, - "enthalpy_of_reaction_pred": 62.67334484140156, - "enthalpy_of_reaction_ref": 61.790115250623785, - "enthalpy_of_reaction_abs_error": 0.8832295907777734 - }, - "011381": { - "activation_energy_pred": 66.95215746082249, - "activation_energy_ref": 70.44687883605366, - "activation_energy_abs_error": 3.4947213752311654, - "enthalpy_of_reaction_pred": 8.535105172428302, - "enthalpy_of_reaction_ref": 7.527537612331798, - "enthalpy_of_reaction_abs_error": 1.0075675600965042 - }, - "008431": { - "activation_energy_pred": 118.79335035514669, - "activation_energy_ref": 122.99137274580426, - "activation_energy_abs_error": 4.19802239065757, - "enthalpy_of_reaction_pred": 77.55910874373512, - "enthalpy_of_reaction_ref": 77.37577594601316, - "enthalpy_of_reaction_abs_error": 0.18333279772195965 - }, - "002937": { - "activation_energy_pred": 89.44970381245366, - "activation_energy_ref": 90.22696236349293, - "activation_energy_abs_error": 0.7772585510392673, - "enthalpy_of_reaction_pred": 40.37847908755066, - "enthalpy_of_reaction_ref": 39.904985004424816, - "enthalpy_of_reaction_abs_error": 0.47349408312584274 - }, - "007479": { - "activation_energy_pred": 55.28676305626868, - "activation_energy_ref": 55.17771181935677, - "activation_energy_abs_error": 0.10905123691190965, - "enthalpy_of_reaction_pred": 22.790307215065695, - "enthalpy_of_reaction_ref": 22.73743711426505, - "enthalpy_of_reaction_abs_error": 0.05287010080064647 - }, - "002339": { - "activation_energy_pred": 107.18425611662678, - "activation_energy_ref": 108.73066317863413, - "activation_energy_abs_error": 1.5464070620073471, - "enthalpy_of_reaction_pred": 25.76295598220895, - "enthalpy_of_reaction_ref": 26.819447715068236, - "enthalpy_of_reaction_abs_error": 1.0564917328592855 - }, - "008603": { - "activation_energy_pred": 92.97409420687472, - "activation_energy_ref": 98.37427480818587, - "activation_energy_abs_error": 5.400180601311149, - "enthalpy_of_reaction_pred": 26.922739402769366, - "enthalpy_of_reaction_ref": 33.234735806734534, - "enthalpy_of_reaction_abs_error": 6.311996403965168 - }, - "006799": { - "activation_energy_pred": 59.29533487869776, - "activation_energy_ref": 68.77303803784889, - "activation_energy_abs_error": 9.477703159151133, - "enthalpy_of_reaction_pred": 16.394608352333307, - "enthalpy_of_reaction_ref": 18.559800348215504, - "enthalpy_of_reaction_abs_error": 2.1651919958821964 - }, - "005920": { - "activation_energy_pred": 91.34138939157128, - "activation_energy_ref": 92.96237778008799, - "activation_energy_abs_error": 1.6209883885167073, - "enthalpy_of_reaction_pred": 86.92745637363987, - "enthalpy_of_reaction_ref": 81.3122855538677, - "enthalpy_of_reaction_abs_error": 5.615170819772175 - }, - "008267": { - "activation_energy_pred": 74.45133957802318, - "activation_energy_ref": 75.8561211853812, - "activation_energy_abs_error": 1.404781607358018, - "enthalpy_of_reaction_pred": 24.164031266554957, - "enthalpy_of_reaction_ref": 18.123071026813705, - "enthalpy_of_reaction_abs_error": 6.040960239741253 - }, - "010298": { - "activation_energy_pred": 71.42239064481691, - "activation_energy_ref": 74.1602276970516, - "activation_energy_abs_error": 2.7378370522346813, - "enthalpy_of_reaction_pred": 32.84551687070052, - "enthalpy_of_reaction_ref": 32.29340341981151, - "enthalpy_of_reaction_abs_error": 0.55211345088901 - }, - "005578": { - "activation_energy_pred": 117.71238716709195, - "activation_energy_ref": 122.57067070598714, - "activation_energy_abs_error": 4.8582835388951935, - "enthalpy_of_reaction_pred": 86.600915410585, - "enthalpy_of_reaction_ref": 89.3061101908097, - "enthalpy_of_reaction_abs_error": 2.7051947802247014 - }, - "000836": { - "activation_energy_pred": 69.22668416905799, - "activation_energy_ref": 70.34248843451496, - "activation_energy_abs_error": 1.1158042654569726, - "enthalpy_of_reaction_pred": 53.50767780924798, - "enthalpy_of_reaction_ref": 50.857066778989974, - "enthalpy_of_reaction_abs_error": 2.6506110302580055 - }, - "004698": { - "activation_energy_pred": 53.65405824096524, - "activation_energy_ref": 55.44587032767595, - "activation_energy_abs_error": 1.7918120867107064, - "enthalpy_of_reaction_pred": 46.312516588688595, - "enthalpy_of_reaction_ref": 43.34534729938605, - "enthalpy_of_reaction_abs_error": 2.9671692893025465 - }, - "000238": { - "activation_energy_pred": 88.63898142139078, - "activation_energy_ref": 91.10632499185158, - "activation_energy_abs_error": 2.467343570460798, - "enthalpy_of_reaction_pred": 71.78271170749213, - "enthalpy_of_reaction_ref": 45.34943559128442, - "enthalpy_of_reaction_abs_error": 26.433276116207708 - }, - "007821": { - "activation_energy_pred": 152.70857038072427, - "activation_energy_ref": 156.48609136568848, - "activation_energy_abs_error": 3.7775209849642124, - "enthalpy_of_reaction_pred": 122.84696231040289, - "enthalpy_of_reaction_ref": 124.05005598888965, - "enthalpy_of_reaction_abs_error": 1.2030936784867663 - }, - "010896": { - "activation_energy_pred": 67.49263905486441, - "activation_energy_ref": 71.8959575459885, - "activation_energy_abs_error": 4.403318491124082, - "enthalpy_of_reaction_pred": 34.1516807229782, - "enthalpy_of_reaction_ref": 34.49581343817408, - "enthalpy_of_reaction_abs_error": 0.34413271519588307 - }, - "008055": { - "activation_energy_pred": 69.38432463398203, - "activation_energy_ref": 69.19882221397711, - "activation_energy_abs_error": 0.1855024200049229, - "enthalpy_of_reaction_pred": 23.285748676251387, - "enthalpy_of_reaction_ref": 24.201338350510923, - "enthalpy_of_reaction_abs_error": 0.915589674259536 - }, - "009187": { - "activation_energy_pred": 86.74729584227316, - "activation_energy_ref": 88.79349834774621, - "activation_energy_abs_error": 2.0462025054730475, - "enthalpy_of_reaction_pred": 39.410116231563734, - "enthalpy_of_reaction_ref": 39.49157129859668, - "enthalpy_of_reaction_abs_error": 0.08145506703294814 - }, - "011944": { - "activation_energy_pred": 95.0121602177096, - "activation_energy_ref": 96.5775891203084, - "activation_energy_abs_error": 1.5654289025987964, - "enthalpy_of_reaction_pred": -12.318476330663543, - "enthalpy_of_reaction_ref": -14.086827137536602, - "enthalpy_of_reaction_abs_error": 1.768350806873059 - }, - "008869": { - "activation_energy_pred": 96.65612506621983, - "activation_energy_ref": 91.81708147822064, - "activation_energy_abs_error": 4.8390435879991855, - "enthalpy_of_reaction_pred": 77.31138801312773, - "enthalpy_of_reaction_ref": 64.82671368014417, - "enthalpy_of_reaction_abs_error": 12.484674332983559 - }, - "011178": { - "activation_energy_pred": 50.557549108489184, - "activation_energy_ref": 50.170892912574345, - "activation_energy_abs_error": 0.38665619591483846, - "enthalpy_of_reaction_pred": 30.537210062873783, - "enthalpy_of_reaction_ref": 13.705791099695489, - "enthalpy_of_reaction_abs_error": 16.831418963178294 - }, - "008293": { - "activation_energy_pred": 126.54025320295477, - "activation_energy_ref": 128.32710518679232, - "activation_energy_abs_error": 1.7868519838375505, - "enthalpy_of_reaction_pred": 31.82085384867969, - "enthalpy_of_reaction_ref": 30.088995411380893, - "enthalpy_of_reaction_abs_error": 1.731858437298797 - }, - "009341": { - "activation_energy_pred": 65.7811140070844, - "activation_energy_ref": 68.84286766606965, - "activation_energy_abs_error": 3.0617536589852534, - "enthalpy_of_reaction_pred": 22.15974535534042, - "enthalpy_of_reaction_ref": 22.983304102381226, - "enthalpy_of_reaction_abs_error": 0.8235587470408063 - }, - "006309": { - "activation_energy_pred": 81.45508023403818, - "activation_energy_ref": 84.32385733778938, - "activation_energy_abs_error": 2.8687771037511993, - "enthalpy_of_reaction_pred": 32.77795667145983, - "enthalpy_of_reaction_ref": 39.82549097764422, - "enthalpy_of_reaction_abs_error": 7.047534306184389 - }, - "001910": { - "activation_energy_pred": 104.22286738269031, - "activation_energy_ref": 107.86648828705074, - "activation_energy_abs_error": 3.643620904360432, - "enthalpy_of_reaction_pred": 14.36780237473431, - "enthalpy_of_reaction_ref": 14.683562395657646, - "enthalpy_of_reaction_abs_error": 0.3157600209233351 - }, - "010862": { - "activation_energy_pred": 65.12803208094556, - "activation_energy_ref": 68.68166168034077, - "activation_energy_abs_error": 3.553629599395208, - "enthalpy_of_reaction_pred": -34.590822018129984, - "enthalpy_of_reaction_ref": -34.059776698908536, - "enthalpy_of_reaction_abs_error": 0.5310453192214482 - }, - "003449": { - "activation_energy_pred": 99.73011413228232, - "activation_energy_ref": 106.48528401134536, - "activation_energy_abs_error": 6.755169879063033, - "enthalpy_of_reaction_pred": 45.80581509429612, - "enthalpy_of_reaction_ref": 46.26584273806657, - "enthalpy_of_reaction_abs_error": 0.46002764377044514 - }, - "009173": { - "activation_energy_pred": 108.02875860733911, - "activation_energy_ref": 108.1723756128049, - "activation_energy_abs_error": 0.14361700546578504, - "enthalpy_of_reaction_pred": 17.453051473974483, - "enthalpy_of_reaction_ref": 17.591690940753324, - "enthalpy_of_reaction_abs_error": 0.13863946677884087 - }, - "006907": { - "activation_energy_pred": 136.04372123137, - "activation_energy_ref": 138.60781309354934, - "activation_energy_abs_error": 2.564091862179339, - "enthalpy_of_reaction_pred": 16.507208684430225, - "enthalpy_of_reaction_ref": 17.16463932109764, - "enthalpy_of_reaction_abs_error": 0.6574306366674136 - }, - "004208": { - "activation_energy_pred": 134.27589601752697, - "activation_energy_ref": 136.83407454783446, - "activation_energy_abs_error": 2.5581785303074867, - "enthalpy_of_reaction_pred": 83.81968720792793, - "enthalpy_of_reaction_ref": 82.59089278735337, - "enthalpy_of_reaction_abs_error": 1.228794420574559 - }, - "009517": { - "activation_energy_pred": 119.10863128499477, - "activation_energy_ref": 124.45671863429016, - "activation_energy_abs_error": 5.348087349295383, - "enthalpy_of_reaction_pred": 96.13816353862057, - "enthalpy_of_reaction_ref": 59.6523146093823, - "enthalpy_of_reaction_abs_error": 36.48584892923827 - }, - "003811": { - "activation_energy_pred": 95.11350051657064, - "activation_energy_ref": 95.80093039912754, - "activation_energy_abs_error": 0.6874298825568985, - "enthalpy_of_reaction_pred": -3.760851091821678, - "enthalpy_of_reaction_ref": -2.3358334623626433, - "enthalpy_of_reaction_abs_error": 1.4250176294590347 - }, - "009725": { - "activation_energy_pred": 51.998833359219134, - "activation_energy_ref": 58.30144803109579, - "activation_energy_abs_error": 6.302614671876654, - "enthalpy_of_reaction_pred": -21.641783827741165, - "enthalpy_of_reaction_ref": -21.82763971280656, - "enthalpy_of_reaction_abs_error": 0.18585588506539352 - }, - "010608": { - "activation_energy_pred": 70.12748682577512, - "activation_energy_ref": 71.56197674755822, - "activation_energy_abs_error": 1.434489921783097, - "enthalpy_of_reaction_pred": 68.2358012466575, - "enthalpy_of_reaction_ref": 70.0685932348133, - "enthalpy_of_reaction_abs_error": 1.8327919881558046 - }, - "004806": { - "activation_energy_pred": 65.87119427273865, - "activation_energy_ref": 67.34981014448567, - "activation_energy_abs_error": 1.4786158717470244, - "enthalpy_of_reaction_pred": 63.86690836152411, - "enthalpy_of_reaction_ref": 61.794770931534, - "enthalpy_of_reaction_abs_error": 2.072137429990107 - }, - "001548": { - "activation_energy_pred": 110.05556458493811, - "activation_energy_ref": 117.06569507555105, - "activation_energy_abs_error": 7.010130490612937, - "enthalpy_of_reaction_pred": 29.11844587852829, - "enthalpy_of_reaction_ref": 29.277857618581038, - "enthalpy_of_reaction_abs_error": 0.1594117400527466 - }, - "001928": { - "activation_energy_pred": 85.75641291990178, - "activation_energy_ref": 88.03732216253411, - "activation_energy_abs_error": 2.280909242632333, - "enthalpy_of_reaction_pred": 48.28302240028279, - "enthalpy_of_reaction_ref": 48.15757897673757, - "enthalpy_of_reaction_abs_error": 0.12544342354522087 - }, - "004466": { - "activation_energy_pred": 108.87326109799324, - "activation_energy_ref": 116.35547467047581, - "activation_energy_abs_error": 7.4822135724825785, - "enthalpy_of_reaction_pred": 14.300242175435415, - "enthalpy_of_reaction_ref": 14.187107038422255, - "enthalpy_of_reaction_abs_error": 0.11313513701315969 - }, - "001114": { - "activation_energy_pred": 41.59456267411588, - "activation_energy_ref": 44.581490717304405, - "activation_energy_abs_error": 2.9869280431885272, - "enthalpy_of_reaction_pred": 20.9436617687752, - "enthalpy_of_reaction_ref": 19.766924591560382, - "enthalpy_of_reaction_abs_error": 1.176737177214818 - }, - "003643": { - "activation_energy_pred": 110.28076524913195, - "activation_energy_ref": 113.97830647032242, - "activation_energy_abs_error": 3.697541221190477, - "enthalpy_of_reaction_pred": 59.92589673839393, - "enthalpy_of_reaction_ref": 57.66371205850737, - "enthalpy_of_reaction_abs_error": 2.262184679886559 - }, - "002791": { - "activation_energy_pred": 64.24974949064199, - "activation_energy_ref": 60.97033778222976, - "activation_energy_abs_error": 3.2794117084122263, - "enthalpy_of_reaction_pred": 35.76186547183897, - "enthalpy_of_reaction_ref": 34.78843044509995, - "enthalpy_of_reaction_abs_error": 0.9734350267390255 - }, - "009379": { - "activation_energy_pred": 65.91623440559488, - "activation_energy_ref": 65.58220406030887, - "activation_energy_abs_error": 0.33403034528600983, - "enthalpy_of_reaction_pred": 4.706693881365936, - "enthalpy_of_reaction_ref": 4.410319529502885, - "enthalpy_of_reaction_abs_error": 0.29637435186305083 - }, - "010254": { - "activation_energy_pred": 140.3450539172045, - "activation_energy_ref": 160.6329408865422, - "activation_energy_abs_error": 20.287886969337706, - "enthalpy_of_reaction_pred": 75.68994323103107, - "enthalpy_of_reaction_ref": 68.55188889807323, - "enthalpy_of_reaction_abs_error": 7.138054332957836 - }, - "011386": { - "activation_energy_pred": 41.61708274052944, - "activation_energy_ref": 44.48474720871309, - "activation_energy_abs_error": 2.867664468183648, - "enthalpy_of_reaction_pred": -3.51313036121428, - "enthalpy_of_reaction_ref": -3.0218818896682933, - "enthalpy_of_reaction_abs_error": 0.49124847154598683 - }, - "006331": { - "activation_energy_pred": 125.86465121040237, - "activation_energy_ref": 129.65046350771445, - "activation_energy_abs_error": 3.785812297312077, - "enthalpy_of_reaction_pred": 108.45663986928412, - "enthalpy_of_reaction_ref": 115.13151359555195, - "enthalpy_of_reaction_abs_error": 6.674873726267833 - }, - "003471": { - "activation_energy_pred": 62.89854550556629, - "activation_energy_ref": 62.07422398243216, - "activation_energy_abs_error": 0.824321523134131, - "enthalpy_of_reaction_pred": 35.87446580393589, - "enthalpy_of_reaction_ref": 32.88466754852561, - "enthalpy_of_reaction_abs_error": 2.989798255410278 - }, - "008099": { - "activation_energy_pred": 62.94358563842252, - "activation_energy_ref": 63.9499579143303, - "activation_energy_abs_error": 1.0063722759077791, - "enthalpy_of_reaction_pred": 25.402634919562843, - "enthalpy_of_reaction_ref": 27.039025884936564, - "enthalpy_of_reaction_abs_error": 1.636390965373721 - }, - "010066": { - "activation_energy_pred": 72.73981453024317, - "activation_energy_ref": 74.52890248896438, - "activation_energy_abs_error": 1.7890879587212112, - "enthalpy_of_reaction_pred": 5.112055076897377, - "enthalpy_of_reaction_ref": 4.038645869906759, - "enthalpy_of_reaction_abs_error": 1.0734092069906183 - }, - "006103": { - "activation_energy_pred": 73.30281619072775, - "activation_energy_ref": 75.61512894165935, - "activation_energy_abs_error": 2.3123127509315964, - "enthalpy_of_reaction_pred": 39.950597825605655, - "enthalpy_of_reaction_ref": 40.86156856926391, - "enthalpy_of_reaction_abs_error": 0.9109707436582539 - }, - "009977": { - "activation_energy_pred": 74.18109878100222, - "activation_energy_ref": 74.43795999151189, - "activation_energy_abs_error": 0.25686121050966904, - "enthalpy_of_reaction_pred": 42.22512453381205, - "enthalpy_of_reaction_ref": 47.02592931117397, - "enthalpy_of_reaction_abs_error": 4.800804777361918 - }, - "005786": { - "activation_energy_pred": 92.76015357588767, - "activation_energy_ref": 94.94390478543937, - "activation_energy_abs_error": 2.1837512095517013, - "enthalpy_of_reaction_pred": 36.55006779645919, - "enthalpy_of_reaction_ref": 34.458891911577666, - "enthalpy_of_reaction_abs_error": 2.0911758848815225 - }, - "004654": { - "activation_energy_pred": 106.00195262968191, - "activation_energy_ref": 109.2186882601527, - "activation_energy_abs_error": 3.2167356304707937, - "enthalpy_of_reaction_pred": 45.636914596136194, - "enthalpy_of_reaction_ref": 46.23500479009817, - "enthalpy_of_reaction_abs_error": 0.5980901939619798 - }, - "001326": { - "activation_energy_pred": 92.85023384157103, - "activation_energy_ref": 97.13248424444464, - "activation_energy_abs_error": 4.282250402873615, - "enthalpy_of_reaction_pred": 41.68464293979923, - "enthalpy_of_reaction_ref": 40.025362777960254, - "enthalpy_of_reaction_abs_error": 1.6592801618389785 - }, - "003015": { - "activation_energy_pred": 121.74347905590548, - "activation_energy_ref": 122.93322903785156, - "activation_energy_abs_error": 1.189749981946079, - "enthalpy_of_reaction_pred": 27.057859801279847, - "enthalpy_of_reaction_ref": 27.683243026171112, - "enthalpy_of_reaction_abs_error": 0.6253832248912659 - }, - "006567": { - "activation_energy_pred": 74.14731868138188, - "activation_energy_ref": 74.18883277813438, - "activation_energy_abs_error": 0.04151409675250761, - "enthalpy_of_reaction_pred": 51.01921047005453, - "enthalpy_of_reaction_ref": 50.94992324305349, - "enthalpy_of_reaction_abs_error": 0.06928722700104117 - }, - "010402": { - "activation_energy_pred": 71.37735051196069, - "activation_energy_ref": 92.47999884039746, - "activation_energy_abs_error": 21.10264832843677, - "enthalpy_of_reaction_pred": 31.34793245390756, - "enthalpy_of_reaction_ref": 31.784930315305246, - "enthalpy_of_reaction_abs_error": 0.4369978613976855 - }, - "003829": { - "activation_energy_pred": 71.38861054519657, - "activation_energy_ref": 76.13564652536297, - "activation_energy_abs_error": 4.747035980166402, - "enthalpy_of_reaction_pred": 11.980675334401894, - "enthalpy_of_reaction_ref": 11.434529803082114, - "enthalpy_of_reaction_abs_error": 0.5461455313197803 - }, - "004230": { - "activation_energy_pred": 102.59016256735777, - "activation_energy_ref": 115.49470006435877, - "activation_energy_abs_error": 12.904537497001002, - "enthalpy_of_reaction_pred": -15.358685297105694, - "enthalpy_of_reaction_ref": -14.871061278419802, - "enthalpy_of_reaction_abs_error": 0.4876240186858922 - }, - "000690": { - "activation_energy_pred": 47.584900341316825, - "activation_energy_ref": 48.14762090379372, - "activation_energy_abs_error": 0.5627205624768976, - "enthalpy_of_reaction_pred": 14.829463736270554, - "enthalpy_of_reaction_ref": 14.688485772057902, - "enthalpy_of_reaction_abs_error": 0.1409779642126523 - }, - "001742": { - "activation_energy_pred": 64.62133058655309, - "activation_energy_ref": 65.3879276990192, - "activation_energy_abs_error": 0.7665971124661155, - "enthalpy_of_reaction_pred": 49.679266518185614, - "enthalpy_of_reaction_ref": 48.00383759246324, - "enthalpy_of_reaction_abs_error": 1.6754289257223718 - }, - "004002": { - "activation_energy_pred": 112.36387139279395, - "activation_energy_ref": 115.64125753223198, - "activation_energy_abs_error": 3.277386139438022, - "enthalpy_of_reaction_pred": 85.77893298631534, - "enthalpy_of_reaction_ref": 82.38301308793598, - "enthalpy_of_reaction_abs_error": 3.3959198983793613 - }, - "001570": { - "activation_energy_pred": 100.70973702147603, - "activation_energy_ref": 104.0129447785148, - "activation_energy_abs_error": 3.303207757038763, - "enthalpy_of_reaction_pred": 82.43470312323188, - "enthalpy_of_reaction_ref": 82.06375466525787, - "enthalpy_of_reaction_abs_error": 0.3709484579740092 - }, - "003227": { - "activation_energy_pred": 65.44331301082275, - "activation_energy_ref": 67.73140723854885, - "activation_energy_abs_error": 2.2880942277261056, - "enthalpy_of_reaction_pred": 7.10508095487603, - "enthalpy_of_reaction_ref": 6.845452597481199, - "enthalpy_of_reaction_abs_error": 0.25962835739483126 - }, - "006755": { - "activation_energy_pred": 52.04387349207536, - "activation_energy_ref": 55.89045161221293, - "activation_energy_abs_error": 3.846578120137565, - "enthalpy_of_reaction_pred": 1.126003320881864, - "enthalpy_of_reaction_ref": 3.0277555663778912, - "enthalpy_of_reaction_abs_error": 1.9017522454960272 - }, - "007687": { - "activation_energy_pred": 102.80410319834482, - "activation_energy_ref": 109.79344462318113, - "activation_energy_abs_error": 6.9893414248363115, - "enthalpy_of_reaction_pred": -2.229486575379269, - "enthalpy_of_reaction_ref": -1.9951060588355176, - "enthalpy_of_reaction_abs_error": 0.23438051654375158 - }, - "010630": { - "activation_energy_pred": 100.6646968886198, - "activation_energy_ref": 98.78848356840899, - "activation_energy_abs_error": 1.8762133202108089, - "enthalpy_of_reaction_pred": 53.44011761000729, - "enthalpy_of_reaction_ref": 54.34482222722727, - "enthalpy_of_reaction_abs_error": 0.9047046172199771 - }, - "002133": { - "activation_energy_pred": 82.74998405307997, - "activation_energy_ref": 85.24522419371351, - "activation_energy_abs_error": 2.495240140633541, - "enthalpy_of_reaction_pred": 40.434779253584566, - "enthalpy_of_reaction_ref": 39.962658456817735, - "enthalpy_of_reaction_abs_error": 0.4721207967668306 - }, - "008409": { - "activation_energy_pred": 80.05883611613535, - "activation_energy_ref": 85.25413357288926, - "activation_energy_abs_error": 5.195297456753906, - "enthalpy_of_reaction_pred": 12.678797393367859, - "enthalpy_of_reaction_ref": 11.251981781679206, - "enthalpy_of_reaction_abs_error": 1.426815611688653 - }, - "006593": { - "activation_energy_pred": 84.04488787212176, - "activation_energy_ref": 85.82960046493099, - "activation_energy_abs_error": 1.7847125928092282, - "enthalpy_of_reaction_pred": 23.015507879230427, - "enthalpy_of_reaction_ref": 23.41316627408378, - "enthalpy_of_reaction_abs_error": 0.39765839485335164 - }, - "011524": { - "activation_energy_pred": 100.07917516177986, - "activation_energy_ref": 111.2613969349186, - "activation_energy_abs_error": 11.182221773138735, - "enthalpy_of_reaction_pred": -5.067014944041148, - "enthalpy_of_reaction_ref": -4.593999326985795, - "enthalpy_of_reaction_abs_error": 0.4730156170553528 - }, - "007441": { - "activation_energy_pred": 67.76287985185627, - "activation_energy_ref": 69.78678733718698, - "activation_energy_abs_error": 2.02390748533071, - "enthalpy_of_reaction_pred": 60.95055976041476, - "enthalpy_of_reaction_ref": 64.26192950902623, - "enthalpy_of_reaction_abs_error": 3.311369748611469 - }, - "005316": { - "activation_energy_pred": 69.72212563024368, - "activation_energy_ref": 70.77264792026835, - "activation_energy_abs_error": 1.0505222900246736, - "enthalpy_of_reaction_pred": 65.7135538078146, - "enthalpy_of_reaction_ref": 65.43559626623755, - "enthalpy_of_reaction_abs_error": 0.2779575415770523 - }, - "000664": { - "activation_energy_pred": 67.08727785933297, - "activation_energy_ref": 68.2393436342245, - "activation_energy_abs_error": 1.1520657748915255, - "enthalpy_of_reaction_pred": -25.121134089305997, - "enthalpy_of_reaction_ref": -24.631552053062478, - "enthalpy_of_reaction_abs_error": 0.4895820362435188 - }, - "005124": { - "activation_energy_pred": 62.470664243621286, - "activation_energy_ref": 67.9956354041351, - "activation_energy_abs_error": 5.5249711605138145, - "enthalpy_of_reaction_pred": 63.123746169760125, - "enthalpy_of_reaction_ref": 45.81230513667106, - "enthalpy_of_reaction_abs_error": 17.311441033089068 - }, - "000456": { - "activation_energy_pred": 58.43957235480775, - "activation_energy_ref": 58.476355246442836, - "activation_energy_abs_error": 0.036782891635084525, - "enthalpy_of_reaction_pred": 0.07882023244746961, - "enthalpy_of_reaction_ref": -0.13433803906082176, - "enthalpy_of_reaction_abs_error": 0.21315827150829136 - }, - "005918": { - "activation_energy_pred": 82.82880428555654, - "activation_energy_ref": 86.02294340590015, - "activation_energy_abs_error": 3.194139120343607, - "enthalpy_of_reaction_pred": 31.550613051687833, - "enthalpy_of_reaction_ref": 33.16070782649331, - "enthalpy_of_reaction_abs_error": 1.610094774805475 - }, - "001584": { - "activation_energy_pred": 87.87329916318413, - "activation_energy_ref": 92.65092576327152, - "activation_energy_abs_error": 4.7776266000873875, - "enthalpy_of_reaction_pred": 61.32214085632586, - "enthalpy_of_reaction_ref": 57.03355056422879, - "enthalpy_of_reaction_abs_error": 4.288590292097069 - }, - "002301": { - "activation_energy_pred": 49.127524890966015, - "activation_energy_ref": 48.70409866957925, - "activation_energy_abs_error": 0.42342622138676234, - "enthalpy_of_reaction_pred": 1.3061638522485737, - "enthalpy_of_reaction_ref": 0.8685681479983032, - "enthalpy_of_reaction_abs_error": 0.4375957042502705 - }, - "011716": { - "activation_energy_pred": 163.8109631247935, - "activation_energy_ref": 167.68554382922594, - "activation_energy_abs_error": 3.8745807044324465, - "enthalpy_of_reaction_pred": 99.65129389980575, - "enthalpy_of_reaction_ref": 98.14876221868326, - "enthalpy_of_reaction_abs_error": 1.5025316811224911 - }, - "007673": { - "activation_energy_pred": 90.75586766470224, - "activation_energy_ref": 92.77076651420793, - "activation_energy_abs_error": 2.0148988495056983, - "enthalpy_of_reaction_pred": 65.46583307723631, - "enthalpy_of_reaction_ref": 63.985722501791315, - "enthalpy_of_reaction_abs_error": 1.4801105754449964 - }, - "005540": { - "activation_energy_pred": 113.24215398309752, - "activation_energy_ref": 116.97444271395216, - "activation_energy_abs_error": 3.732288730854634, - "enthalpy_of_reaction_pred": 63.30390670109773, - "enthalpy_of_reaction_ref": 66.26642223077943, - "enthalpy_of_reaction_abs_error": 2.9625155296816956 - }, - "004492": { - "activation_energy_pred": 61.232060590642504, - "activation_energy_ref": 62.041564625513274, - "activation_energy_abs_error": 0.8095040348707698, - "enthalpy_of_reaction_pred": 52.49427482046303, - "enthalpy_of_reaction_ref": 51.05084351726691, - "enthalpy_of_reaction_abs_error": 1.443431303196121 - }, - "000032": { - "activation_energy_pred": 82.77250411949353, - "activation_energy_ref": 82.50257710719598, - "activation_energy_abs_error": 0.26992701229755767, - "enthalpy_of_reaction_pred": 6.395698862703284, - "enthalpy_of_reaction_ref": 4.950108681456186, - "enthalpy_of_reaction_abs_error": 1.4455901812470984 - }, - "002765": { - "activation_energy_pred": 71.29853027951322, - "activation_energy_ref": 73.27710515758372, - "activation_energy_abs_error": 1.9785748780705035, - "enthalpy_of_reaction_pred": 32.82299680428696, - "enthalpy_of_reaction_ref": 36.644349134585354, - "enthalpy_of_reaction_abs_error": 3.821352330298396 - }, - "007217": { - "activation_energy_pred": 89.22450314825983, - "activation_energy_ref": 90.71166603756137, - "activation_energy_abs_error": 1.487162889301544, - "enthalpy_of_reaction_pred": 38.284112910652766, - "enthalpy_of_reaction_ref": 35.638629885419505, - "enthalpy_of_reaction_abs_error": 2.6454830252332613 - }, - "011372": { - "activation_energy_pred": 135.59331990298233, - "activation_energy_ref": 138.07113174491678, - "activation_energy_abs_error": 2.4778118419344537, - "enthalpy_of_reaction_pred": 37.405830320349196, - "enthalpy_of_reaction_ref": 38.70852384096361, - "enthalpy_of_reaction_abs_error": 1.3026935206144117 - }, - "003485": { - "activation_energy_pred": 121.45071819247096, - "activation_energy_ref": 123.5620726995403, - "activation_energy_abs_error": 2.1113545070693363, - "enthalpy_of_reaction_pred": 36.31360709905857, - "enthalpy_of_reaction_ref": 37.80447568107047, - "enthalpy_of_reaction_abs_error": 1.490868582011899 - }, - "007819": { - "activation_energy_pred": 126.81049399997573, - "activation_energy_ref": 128.60368807218038, - "activation_energy_abs_error": 1.793194072204642, - "enthalpy_of_reaction_pred": 21.236422632209724, - "enthalpy_of_reaction_ref": 22.09036963689141, - "enthalpy_of_reaction_abs_error": 0.8539470046816859 - }, - "002557": { - "activation_energy_pred": 80.45293727846001, - "activation_energy_ref": 82.68573839362944, - "activation_energy_abs_error": 2.2328011151694227, - "enthalpy_of_reaction_pred": 0.6643419593456201, - "enthalpy_of_reaction_ref": 1.7459209890803322, - "enthalpy_of_reaction_abs_error": 1.081579029734712 - }, - "010092": { - "activation_energy_pred": 73.57305698771961, - "activation_energy_ref": 73.77205060154665, - "activation_energy_abs_error": 0.19899361382704228, - "enthalpy_of_reaction_pred": 15.201044832181651, - "enthalpy_of_reaction_ref": 15.286353496427182, - "enthalpy_of_reaction_abs_error": 0.08530866424553096 - }, - "008851": { - "activation_energy_pred": 105.25879043791792, - "activation_energy_ref": 108.08185473899357, - "activation_energy_abs_error": 2.8230643010756467, - "enthalpy_of_reaction_pred": 20.44822030758951, - "enthalpy_of_reaction_ref": 23.195275414414937, - "enthalpy_of_reaction_abs_error": 2.747055106825428 - }, - "007025": { - "activation_energy_pred": 119.60407274620957, - "activation_energy_ref": 124.35263703015517, - "activation_energy_abs_error": 4.748564283945598, - "enthalpy_of_reaction_pred": 17.8133725366788, - "enthalpy_of_reaction_ref": 16.12774847721448, - "enthalpy_of_reaction_abs_error": 1.6856240594643168 - }, - "009983": { - "activation_energy_pred": 132.77831160076312, - "activation_energy_ref": 135.53508216777118, - "activation_energy_abs_error": 2.7567705670080613, - "enthalpy_of_reaction_pred": 96.83628559755743, - "enthalpy_of_reaction_ref": 99.47159543973976, - "enthalpy_of_reaction_abs_error": 2.6353098421823233 - }, - "011140": { - "activation_energy_pred": 81.5001203668653, - "activation_energy_ref": 81.63975926756393, - "activation_energy_abs_error": 0.13963890069862828, - "enthalpy_of_reaction_pred": 38.64443397335708, - "enthalpy_of_reaction_ref": 39.865913944202475, - "enthalpy_of_reaction_abs_error": 1.2214799708453938 - }, - "005772": { - "activation_energy_pred": 58.788633384305285, - "activation_energy_ref": 59.6813102523447, - "activation_energy_abs_error": 0.8926768680394161, - "enthalpy_of_reaction_pred": 32.77795667145983, - "enthalpy_of_reaction_ref": 33.32451791368658, - "enthalpy_of_reaction_abs_error": 0.5465612422267441 - }, - "000200": { - "activation_energy_pred": 44.5897315077309, - "activation_energy_ref": 45.46690065419534, - "activation_energy_abs_error": 0.8771691464644391, - "enthalpy_of_reaction_pred": 15.741526426223572, - "enthalpy_of_reaction_ref": 12.886721838411177, - "enthalpy_of_reaction_abs_error": 2.8548045878123958 - }, - "009722": { - "activation_energy_pred": 45.44549403162091, - "activation_energy_ref": 43.815708240901586, - "activation_energy_abs_error": 1.6297857907193247, - "enthalpy_of_reaction_pred": -3.0176888999994844, - "enthalpy_of_reaction_ref": -3.6075706596311647, - "enthalpy_of_reaction_abs_error": 0.5898817596316803 - }, - "003218": { - "activation_energy_pred": 112.3976514924143, - "activation_energy_ref": 113.61322925274726, - "activation_energy_abs_error": 1.2155777603329625, - "enthalpy_of_reaction_pred": 33.12701770092826, - "enthalpy_of_reaction_ref": 33.53561830538092, - "enthalpy_of_reaction_abs_error": 0.40860060445265844 - }, - "004801": { - "activation_energy_pred": 109.22232212749077, - "activation_energy_ref": 111.71528989486978, - "activation_energy_abs_error": 2.492967767379014, - "enthalpy_of_reaction_pred": 44.477131175633986, - "enthalpy_of_reaction_ref": 41.83672070354805, - "enthalpy_of_reaction_abs_error": 2.6404104720859323 - }, - "009510": { - "activation_energy_pred": 140.99813584334333, - "activation_energy_ref": 143.85421642661095, - "activation_energy_abs_error": 2.8560805832676124, - "enthalpy_of_reaction_pred": 88.18858009303221, - "enthalpy_of_reaction_ref": 83.63612254161853, - "enthalpy_of_reaction_abs_error": 4.552457551413681 - }, - "006558": { - "activation_energy_pred": 67.3124785234977, - "activation_energy_ref": 72.06900714509538, - "activation_energy_abs_error": 4.756528621597681, - "enthalpy_of_reaction_pred": 37.45087045317632, - "enthalpy_of_reaction_ref": 45.142594294506125, - "enthalpy_of_reaction_abs_error": 7.691723841329804 - }, - "003816": { - "activation_energy_pred": 138.63352886942448, - "activation_energy_ref": 143.45563296540058, - "activation_energy_abs_error": 4.822104095976101, - "enthalpy_of_reaction_pred": 84.0223678056791, - "enthalpy_of_reaction_ref": 86.06032972873072, - "enthalpy_of_reaction_abs_error": 2.0379619230516255 - }, - "001319": { - "activation_energy_pred": 74.45133957802318, - "activation_energy_ref": 74.67583821955486, - "activation_energy_abs_error": 0.22449864153168164, - "enthalpy_of_reaction_pred": 47.01063864765456, - "enthalpy_of_reaction_ref": 45.97684972369461, - "enthalpy_of_reaction_abs_error": 1.0337889239599463 - }, - "010865": { - "activation_energy_pred": 118.45554935885593, - "activation_energy_ref": 122.00018586250371, - "activation_energy_abs_error": 3.54463650364778, - "enthalpy_of_reaction_pred": 75.80254356309888, - "enthalpy_of_reaction_ref": 78.14083546880283, - "enthalpy_of_reaction_abs_error": 2.3382919057039544 - }, - "006900": { - "activation_energy_pred": 83.90976747361128, - "activation_energy_ref": 84.70313496870222, - "activation_energy_abs_error": 0.7933674950909335, - "enthalpy_of_reaction_pred": 19.72757818220998, - "enthalpy_of_reaction_ref": 22.26197132069501, - "enthalpy_of_reaction_abs_error": 2.5343931384850293 - }, - "009174": { - "activation_energy_pred": 116.67646411186433, - "activation_energy_ref": 120.14558105231845, - "activation_energy_abs_error": 3.4691169404541142, - "enthalpy_of_reaction_pred": 103.16442426104913, - "enthalpy_of_reaction_ref": 106.26245226769242, - "enthalpy_of_reaction_abs_error": 3.0980280066432897 - }, - "010059": { - "activation_energy_pred": 77.19878768103081, - "activation_energy_ref": 77.95203262145515, - "activation_energy_abs_error": 0.753244940424338, - "enthalpy_of_reaction_pred": 12.093275666469708, - "enthalpy_of_reaction_ref": 11.550179355661385, - "enthalpy_of_reaction_abs_error": 0.5430963108083233 - }, - "009948": { - "activation_energy_pred": 55.98488511523465, - "activation_energy_ref": 58.6043802894128, - "activation_energy_abs_error": 2.619495174178155, - "enthalpy_of_reaction_pred": 49.27390532265417, - "enthalpy_of_reaction_ref": 44.912520652549574, - "enthalpy_of_reaction_abs_error": 4.361384670104599 - }, - "008294": { - "activation_energy_pred": 94.94460001843981, - "activation_energy_ref": 95.51231432968052, - "activation_energy_abs_error": 0.5677143112407066, - "enthalpy_of_reaction_pred": 37.63103098454303, - "enthalpy_of_reaction_ref": 34.26099237348535, - "enthalpy_of_reaction_abs_error": 3.37003861105768 - }, - "009346": { - "activation_energy_pred": 104.62822857819265, - "activation_energy_ref": 108.80292352742981, - "activation_energy_abs_error": 4.174694949237164, - "enthalpy_of_reaction_pred": 85.2497114254802, - "enthalpy_of_reaction_ref": 80.85871764383046, - "enthalpy_of_reaction_abs_error": 4.39099378164974 - }, - "001917": { - "activation_energy_pred": 142.28177962914924, - "activation_energy_ref": 146.2026982204552, - "activation_energy_abs_error": 3.9209185913059628, - "enthalpy_of_reaction_pred": 76.93980691721663, - "enthalpy_of_reaction_ref": 77.44486272858921, - "enthalpy_of_reaction_abs_error": 0.5050558113725856 - }, - "004459": { - "activation_energy_pred": 83.83094724113471, - "activation_energy_ref": 85.64013126527425, - "activation_energy_abs_error": 1.8091840241395403, - "enthalpy_of_reaction_pred": 66.40041583357379, - "enthalpy_of_reaction_ref": 64.07219694371452, - "enthalpy_of_reaction_abs_error": 2.328218889859272 - }, - "008052": { - "activation_energy_pred": 86.7247757758596, - "activation_energy_ref": 88.50754894252168, - "activation_energy_abs_error": 1.782773166662082, - "enthalpy_of_reaction_pred": 14.075041511270683, - "enthalpy_of_reaction_ref": 15.135420217004139, - "enthalpy_of_reaction_abs_error": 1.0603787057334557 - }, - "010891": { - "activation_energy_pred": 76.69208618663833, - "activation_energy_ref": 77.99185361823766, - "activation_energy_abs_error": 1.2997674315993208, - "enthalpy_of_reaction_pred": 58.29319192309049, - "enthalpy_of_reaction_ref": 57.7825685608841, - "enthalpy_of_reaction_abs_error": 0.5106233622063883 - }, - "007826": { - "activation_energy_pred": 57.80901049511158, - "activation_energy_ref": 55.217495165619766, - "activation_energy_abs_error": 2.5915153294918127, - "enthalpy_of_reaction_pred": -4.7742540806066245, - "enthalpy_of_reaction_ref": -4.792224605218507, - "enthalpy_of_reaction_abs_error": 0.017970524611882865 - }, - "011943": { - "activation_energy_pred": 151.31232626279234, - "activation_energy_ref": 154.03391463906155, - "activation_energy_abs_error": 2.72158837626921, - "enthalpy_of_reaction_pred": 127.10325486341026, - "enthalpy_of_reaction_ref": 68.42437019245699, - "enthalpy_of_reaction_abs_error": 58.678884670953266 - }, - "002568": { - "activation_energy_pred": 109.37996259241481, - "activation_energy_ref": 114.15851488549379, - "activation_energy_abs_error": 4.778552293078974, - "enthalpy_of_reaction_pred": 75.89262382878223, - "enthalpy_of_reaction_ref": 79.21525407620356, - "enthalpy_of_reaction_abs_error": 3.32263024742133 - }, - "009180": { - "activation_energy_pred": 94.1563976937905, - "activation_energy_ref": 103.77026102034142, - "activation_energy_abs_error": 9.613863326550927, - "enthalpy_of_reaction_pred": -8.760305836622138, - "enthalpy_of_reaction_ref": -7.757343935227254, - "enthalpy_of_reaction_abs_error": 1.0029619013948832 - }, - "003688": { - "activation_energy_pred": 130.93166615447262, - "activation_energy_ref": 137.15926098951604, - "activation_energy_abs_error": 6.227594835043419, - "enthalpy_of_reaction_pred": 81.03845900529996, - "enthalpy_of_reaction_ref": 84.30192261937191, - "enthalpy_of_reaction_abs_error": 3.263463614071952 - }, - "008260": { - "activation_energy_pred": 106.8126750207739, - "activation_energy_ref": 112.44142657518387, - "activation_energy_abs_error": 5.628751554409973, - "enthalpy_of_reaction_pred": 100.52957649013842, - "enthalpy_of_reaction_ref": 92.86162373318803, - "enthalpy_of_reaction_abs_error": 7.667952756950399 - }, - "007228": { - "activation_energy_pred": 109.76280372150359, - "activation_energy_ref": 115.68980254189228, - "activation_energy_abs_error": 5.92699882038869, - "enthalpy_of_reaction_pred": 88.84166201914195, - "enthalpy_of_reaction_ref": 87.48449104241445, - "enthalpy_of_reaction_abs_error": 1.3571709767275024 - }, - "000831": { - "activation_energy_pred": 88.36874062436982, - "activation_energy_ref": 90.0411489084654, - "activation_energy_abs_error": 1.6724082840955816, - "enthalpy_of_reaction_pred": 64.15966922498774, - "enthalpy_of_reaction_ref": 62.87822441995377, - "enthalpy_of_reaction_abs_error": 1.2814448050339706 - }, - "008604": { - "activation_energy_pred": 74.0121982829005, - "activation_energy_ref": 87.39683644345496, - "activation_energy_abs_error": 13.38463816055446, - "enthalpy_of_reaction_pred": -37.49591058603255, - "enthalpy_of_reaction_ref": -34.1777042990434, - "enthalpy_of_reaction_abs_error": 3.3182062869891524 - }, - "011729": { - "activation_energy_pred": 50.86157000513049, - "activation_energy_ref": 56.739192344015464, - "activation_energy_abs_error": 5.877622338884976, - "enthalpy_of_reaction_pred": 22.02462495682994, - "enthalpy_of_reaction_ref": 11.177368711621966, - "enthalpy_of_reaction_abs_error": 10.847256245207973 - }, - "000469": { - "activation_energy_pred": 85.61003248815541, - "activation_energy_ref": 85.08641736485879, - "activation_energy_abs_error": 0.5236151232966222, - "enthalpy_of_reaction_pred": 68.33714154551853, - "enthalpy_of_reaction_ref": 60.768659319437575, - "enthalpy_of_reaction_abs_error": 7.56848222608096 - }, - "005927": { - "activation_energy_pred": 49.63422638535849, - "activation_energy_ref": 50.49025932964287, - "activation_energy_abs_error": 0.8560329442843795, - "enthalpy_of_reaction_pred": 20.44822030758951, - "enthalpy_of_reaction_ref": 23.84537683724193, - "enthalpy_of_reaction_abs_error": 3.3971565296524204 - }, - "005329": { - "activation_energy_pred": 108.29899940433097, - "activation_energy_ref": 109.79741907981224, - "activation_energy_abs_error": 1.4984196754812729, - "enthalpy_of_reaction_pred": 13.714720448566368, - "enthalpy_of_reaction_ref": 12.420341314893449, - "enthalpy_of_reaction_abs_error": 1.2943791336729191 - }, - "001789": { - "activation_energy_pred": 100.16925542743411, - "activation_energy_ref": 104.36600274278317, - "activation_energy_abs_error": 4.196747315349057, - "enthalpy_of_reaction_pred": 58.732333218242275, - "enthalpy_of_reaction_ref": 59.082010112149874, - "enthalpy_of_reaction_abs_error": 0.34967689390759915 - }, - "008436": { - "activation_energy_pred": 52.47175475402037, - "activation_energy_ref": 54.76208771156962, - "activation_energy_abs_error": 2.2903329575492535, - "enthalpy_of_reaction_pred": -6.688459726166911, - "enthalpy_of_reaction_ref": -5.095330181706231, - "enthalpy_of_reaction_abs_error": 1.5931295444606803 - }, - "002930": { - "activation_energy_pred": 88.33496052472037, - "activation_energy_ref": 90.30092094119755, - "activation_energy_abs_error": 1.9659604164771736, - "enthalpy_of_reaction_pred": 77.53658867729246, - "enthalpy_of_reaction_ref": 75.75005169407814, - "enthalpy_of_reaction_abs_error": 1.7865369832143188 - }, - "004206": { - "activation_energy_pred": 76.11782449294697, - "activation_energy_ref": 77.74500539363362, - "activation_energy_abs_error": 1.6271809006866533, - "enthalpy_of_reaction_pred": 40.54737958568148, - "enthalpy_of_reaction_ref": 28.53917376132449, - "enthalpy_of_reaction_abs_error": 12.008205824356992 - }, - "001774": { - "activation_energy_pred": 52.08891362493159, - "activation_energy_ref": 52.31449713773327, - "activation_energy_abs_error": 0.225583512801677, - "enthalpy_of_reaction_pred": 22.058405056479387, - "enthalpy_of_reaction_ref": 21.609348439320456, - "enthalpy_of_reaction_abs_error": 0.44905661715893075 - }, - "003023": { - "activation_energy_pred": 65.97253457162878, - "activation_energy_ref": 67.10032663118909, - "activation_energy_abs_error": 1.1277920595603064, - "enthalpy_of_reaction_pred": 5.404815940302797, - "enthalpy_of_reaction_ref": 6.675462671730202, - "enthalpy_of_reaction_abs_error": 1.270646731427405 - }, - "009519": { - "activation_energy_pred": 58.1017713585461, - "activation_energy_ref": 61.563660330168204, - "activation_energy_abs_error": 3.461888971622102, - "enthalpy_of_reaction_pred": 48.192942134599434, - "enthalpy_of_reaction_ref": 40.6540498760296, - "enthalpy_of_reaction_abs_error": 7.538892258569831 - }, - "010434": { - "activation_energy_pred": 108.07379874013714, - "activation_energy_ref": 111.76178834520397, - "activation_energy_abs_error": 3.687989605066832, - "enthalpy_of_reaction_pred": -12.723837526194984, - "enthalpy_of_reaction_ref": -14.336714013916207, - "enthalpy_of_reaction_abs_error": 1.6128764877212234 - }, - "007483": { - "activation_energy_pred": 94.44915855725412, - "activation_energy_ref": 95.17032211806509, - "activation_energy_abs_error": 0.7211635608109646, - "enthalpy_of_reaction_pred": 29.23104621062521, - "enthalpy_of_reaction_ref": 27.553917532583, - "enthalpy_of_reaction_abs_error": 1.6771286780422088 - }, - "006551": { - "activation_energy_pred": 97.7821283871017, - "activation_energy_ref": 100.23073641886003, - "activation_energy_abs_error": 2.44860803175834, - "enthalpy_of_reaction_pred": 29.005845546431374, - "enthalpy_of_reaction_ref": 26.209481859434163, - "enthalpy_of_reaction_abs_error": 2.7963636869972106 - }, - "003211": { - "activation_energy_pred": 121.86733942120918, - "activation_energy_ref": 123.6706123817712, - "activation_energy_abs_error": 1.8032729605620261, - "enthalpy_of_reaction_pred": 110.69738647787017, - "enthalpy_of_reaction_ref": 108.30443453753833, - "enthalpy_of_reaction_abs_error": 2.392951940331841 - }, - "010606": { - "activation_energy_pred": 114.46949760289863, - "activation_energy_ref": 120.3565732613497, - "activation_energy_abs_error": 5.887075658451067, - "enthalpy_of_reaction_pred": 98.97569190728245, - "enthalpy_of_reaction_ref": 108.71001347404672, - "enthalpy_of_reaction_abs_error": 9.734321566764265 - }, - "006763": { - "activation_energy_pred": 86.9049363071972, - "activation_energy_ref": 88.97391917483765, - "activation_energy_abs_error": 2.068982867640443, - "enthalpy_of_reaction_pred": 16.05680735607166, - "enthalpy_of_reaction_ref": 17.888450576894684, - "enthalpy_of_reaction_abs_error": 1.8316432208230253 - }, - "004034": { - "activation_energy_pred": 67.94304038322298, - "activation_energy_ref": 68.78294019974419, - "activation_energy_abs_error": 0.8398998165212106, - "enthalpy_of_reaction_pred": 45.772034994646674, - "enthalpy_of_reaction_ref": 46.48040735843824, - "enthalpy_of_reaction_abs_error": 0.7083723637915682 - }, - "001546": { - "activation_energy_pred": 107.51079707971076, - "activation_energy_ref": 113.60711643222021, - "activation_energy_abs_error": 6.096319352509454, - "enthalpy_of_reaction_pred": 37.69859118378372, - "enthalpy_of_reaction_ref": 36.73551471164683, - "enthalpy_of_reaction_abs_error": 0.9630764721368905 - }, - "000494": { - "activation_energy_pred": 87.50171806727303, - "activation_energy_ref": 90.43793311179616, - "activation_energy_abs_error": 2.9362150445231237, - "enthalpy_of_reaction_pred": -2.6461078041174915, - "enthalpy_of_reaction_ref": -2.163080361497123, - "enthalpy_of_reaction_abs_error": 0.4830274426203687 - }, - "004808": { - "activation_energy_pred": 28.30772348746541, - "activation_energy_ref": 27.535926020907937, - "activation_energy_abs_error": 0.7717974665574729, - "enthalpy_of_reaction_pred": -6.1254580657114275, - "enthalpy_of_reaction_ref": -8.382756626204355, - "enthalpy_of_reaction_abs_error": 2.257298560492927 - }, - "003675": { - "activation_energy_pred": 110.48344584688311, - "activation_energy_ref": 111.56517105989042, - "activation_energy_abs_error": 1.081725213007303, - "enthalpy_of_reaction_pred": 61.11946025854559, - "enthalpy_of_reaction_ref": 58.54758277744986, - "enthalpy_of_reaction_abs_error": 2.5718774810957257 - }, - "006307": { - "activation_energy_pred": 56.896947805187665, - "activation_energy_ref": 57.95315298909554, - "activation_energy_abs_error": 1.0562051839078777, - "enthalpy_of_reaction_pred": -16.935089946346125, - "enthalpy_of_reaction_ref": -17.64575972786406, - "enthalpy_of_reaction_abs_error": 0.7106697815179359 - }, - "010262": { - "activation_energy_pred": 81.65776083181845, - "activation_energy_ref": 94.4626369139587, - "activation_energy_abs_error": 12.804876082140254, - "enthalpy_of_reaction_pred": 48.66586352940067, - "enthalpy_of_reaction_ref": 52.70362434524577, - "enthalpy_of_reaction_abs_error": 4.037760815845104 - }, - "004450": { - "activation_energy_pred": 56.705527240614174, - "activation_energy_ref": 59.99600843837834, - "activation_energy_abs_error": 3.2904811977641657, - "enthalpy_of_reaction_pred": -13.703460415359586, - "enthalpy_of_reaction_ref": -15.513043230923358, - "enthalpy_of_reaction_abs_error": 1.8095828155637719 - }, - "005582": { - "activation_energy_pred": 54.81384166152566, - "activation_energy_ref": 58.67505316482857, - "activation_energy_abs_error": 3.8612115033029113, - "enthalpy_of_reaction_pred": -9.233227231394267, - "enthalpy_of_reaction_ref": -8.641752429801272, - "enthalpy_of_reaction_abs_error": 0.5914748015929945 - }, - "001122": { - "activation_energy_pred": 72.67225433100248, - "activation_energy_ref": 75.8682371378236, - "activation_energy_abs_error": 3.195982806821121, - "enthalpy_of_reaction_pred": 64.27226955708466, - "enthalpy_of_reaction_ref": 69.30996449163649, - "enthalpy_of_reaction_abs_error": 5.037694934551837 - }, - "004662": { - "activation_energy_pred": 79.73229515308049, - "activation_energy_ref": 79.71009284356842, - "activation_energy_abs_error": 0.022202309512067586, - "enthalpy_of_reaction_pred": 67.9880805160501, - "enthalpy_of_reaction_ref": 68.74176133528817, - "enthalpy_of_reaction_abs_error": 0.7536808192380704 - }, - "001310": { - "activation_energy_pred": 88.7515817534877, - "activation_energy_ref": 88.28570295343525, - "activation_energy_abs_error": 0.46587880005245097, - "enthalpy_of_reaction_pred": 69.26046426867833, - "enthalpy_of_reaction_ref": 71.192584775039, - "enthalpy_of_reaction_abs_error": 1.9321205063606612 - }, - "006909": { - "activation_energy_pred": 139.354170994804, - "activation_energy_ref": 143.28598992689513, - "activation_energy_abs_error": 3.9318189320911188, - "enthalpy_of_reaction_pred": 17.655732071754755, - "enthalpy_of_reaction_ref": 18.385326490941225, - "enthalpy_of_reaction_abs_error": 0.7295944191864692 - }, - "002595": { - "activation_energy_pred": 54.98274215962738, - "activation_energy_ref": 57.35007668522303, - "activation_energy_abs_error": 2.367334525595652, - "enthalpy_of_reaction_pred": 24.693252827390097, - "enthalpy_of_reaction_ref": 23.672058726864634, - "enthalpy_of_reaction_abs_error": 1.021194100525463 - }, - "003447": { - "activation_energy_pred": 95.64272207740578, - "activation_energy_ref": 97.85547227060306, - "activation_energy_abs_error": 2.21275019319728, - "enthalpy_of_reaction_pred": 87.85077909677057, - "enthalpy_of_reaction_ref": 89.69692709302763, - "enthalpy_of_reaction_abs_error": 1.8461479962570593 - }, - "006135": { - "activation_energy_pred": 92.73763350947411, - "activation_energy_ref": 94.23928295695805, - "activation_energy_abs_error": 1.501649447483942, - "enthalpy_of_reaction_pred": -7.431621917960001, - "enthalpy_of_reaction_ref": -6.4404151388735045, - "enthalpy_of_reaction_abs_error": 0.9912067790864967 - }, - "009941": { - "activation_energy_pred": 66.97467752723605, - "activation_energy_ref": 67.74402199831093, - "activation_energy_abs_error": 0.7693444710748736, - "enthalpy_of_reaction_pred": 48.12538193532964, - "enthalpy_of_reaction_ref": 52.34239501567208, - "enthalpy_of_reaction_abs_error": 4.21701308034244 - }, - "011182": { - "activation_energy_pred": 92.91779404084082, - "activation_energy_ref": 92.94242341886275, - "activation_energy_abs_error": 0.02462937802192755, - "enthalpy_of_reaction_pred": 2.229486575408373, - "enthalpy_of_reaction_ref": 2.1404243837459944, - "enthalpy_of_reaction_abs_error": 0.08906219166237861 - }, - "010050": { - "activation_energy_pred": 116.22606278347666, - "activation_energy_ref": 120.14554798250902, - "activation_energy_abs_error": 3.9194851990323514, - "enthalpy_of_reaction_pred": 28.127562956127804, - "enthalpy_of_reaction_ref": 29.77932960013277, - "enthalpy_of_reaction_abs_error": 1.6517666440049652 - }, - "008893": { - "activation_energy_pred": 82.40092302358244, - "activation_energy_ref": 86.56044691737043, - "activation_energy_abs_error": 4.159523893787991, - "enthalpy_of_reaction_pred": 63.10122610334656, - "enthalpy_of_reaction_ref": 50.80974936604616, - "enthalpy_of_reaction_abs_error": 12.2914767373004 - }, - "002753": { - "activation_energy_pred": 64.79023108468391, - "activation_energy_ref": 66.19691438940936, - "activation_energy_abs_error": 1.4066833047254477, - "enthalpy_of_reaction_pred": 51.503391898062546, - "enthalpy_of_reaction_ref": 46.77659683942329, - "enthalpy_of_reaction_abs_error": 4.726795058639254 - }, - "008269": { - "activation_energy_pred": 100.52957649010932, - "activation_energy_ref": 104.24865314157796, - "activation_energy_abs_error": 3.71907665146864, - "enthalpy_of_reaction_pred": 53.35003734432394, - "enthalpy_of_reaction_ref": 55.03727758882451, - "enthalpy_of_reaction_abs_error": 1.6872402445005719 - }, - "003681": { - "activation_energy_pred": 122.5316813805257, - "activation_energy_ref": 124.20927791524446, - "activation_energy_abs_error": 1.6775965347187594, - "enthalpy_of_reaction_pred": 70.73552861902863, - "enthalpy_of_reaction_ref": 70.77007136645261, - "enthalpy_of_reaction_abs_error": 0.03454274742398411 - }, - "011344": { - "activation_energy_pred": 130.7627656563127, - "activation_energy_ref": 132.7535328839149, - "activation_energy_abs_error": 1.9907672276021913, - "enthalpy_of_reaction_pred": 117.89254769842955, - "enthalpy_of_reaction_ref": 109.95796090955264, - "enthalpy_of_reaction_abs_error": 7.9345867888769135 - }, - "007221": { - "activation_energy_pred": 83.63952667659032, - "activation_energy_ref": 83.84653806945425, - "activation_energy_abs_error": 0.207011392863933, - "enthalpy_of_reaction_pred": 65.46583307723631, - "enthalpy_of_reaction_ref": 60.05243728851201, - "enthalpy_of_reaction_abs_error": 5.413395788724301 - }, - "010296": { - "activation_energy_pred": 107.82607800955884, - "activation_energy_ref": 110.76577145894407, - "activation_energy_abs_error": 2.9396934493852314, - "enthalpy_of_reaction_pred": 71.02828948249226, - "enthalpy_of_reaction_ref": 85.13194323828793, - "enthalpy_of_reaction_abs_error": 14.103653755795676 - }, - "000838": { - "activation_energy_pred": 61.99774284884916, - "activation_energy_ref": 61.56907460725051, - "activation_energy_abs_error": 0.42866824159864336, - "enthalpy_of_reaction_pred": 42.720565995026845, - "enthalpy_of_reaction_ref": 42.48496921651531, - "enthalpy_of_reaction_abs_error": 0.23559677851153538 - }, - "005576": { - "activation_energy_pred": 137.49626551530673, - "activation_energy_ref": 157.99827524987631, - "activation_energy_abs_error": 20.502009734569583, - "enthalpy_of_reaction_pred": 17.63321200531209, - "enthalpy_of_reaction_ref": 20.379488022532314, - "enthalpy_of_reaction_abs_error": 2.746276017220225 - }, - "000004": { - "activation_energy_pred": 73.87707788436092, - "activation_energy_ref": 76.49542141353595, - "activation_energy_abs_error": 2.6183435291750357, - "enthalpy_of_reaction_pred": -0.9796228891937062, - "enthalpy_of_reaction_ref": -1.8569519465963822, - "enthalpy_of_reaction_abs_error": 0.877329057402676 - }, - "004696": { - "activation_energy_pred": 89.06686268333578, - "activation_energy_ref": 90.93323912273627, - "activation_energy_abs_error": 1.866376439400483, - "enthalpy_of_reaction_pred": 54.99400219283416, - "enthalpy_of_reaction_ref": 55.80554977169959, - "enthalpy_of_reaction_abs_error": 0.8115475788654294 - }, - "005744": { - "activation_energy_pred": 95.55264181172242, - "activation_energy_ref": 102.59579161586589, - "activation_energy_abs_error": 7.043149804143468, - "enthalpy_of_reaction_pred": 57.15592856897274, - "enthalpy_of_reaction_ref": 60.026230674033286, - "enthalpy_of_reaction_abs_error": 2.8703021050605457 - }, - "000236": { - "activation_energy_pred": 106.15959309463506, - "activation_energy_ref": 106.04722506008693, - "activation_energy_abs_error": 0.11236803454812616, - "enthalpy_of_reaction_pred": 107.81481797635206, - "enthalpy_of_reaction_ref": 105.31949758061091, - "enthalpy_of_reaction_abs_error": 2.495320395741146 - }, - "009189": { - "activation_energy_pred": 99.02073204010958, - "activation_energy_ref": 98.56652757702977, - "activation_energy_abs_error": 0.45420446307980455, - "enthalpy_of_reaction_pred": 87.62557843260583, - "enthalpy_of_reaction_ref": 88.56439489813056, - "enthalpy_of_reaction_abs_error": 0.9388164655247238 - }, - "002561": { - "activation_energy_pred": 69.3392845011258, - "activation_energy_ref": 72.08368879550835, - "activation_energy_abs_error": 2.744404294382548, - "enthalpy_of_reaction_pred": -4.053611955256201, - "enthalpy_of_reaction_ref": -2.968024071189575, - "enthalpy_of_reaction_abs_error": 1.0855878840666264 - }, - "010898": { - "activation_energy_pred": 61.367180989152985, - "activation_energy_ref": 85.64724941874738, - "activation_energy_abs_error": 24.280068429594394, - "enthalpy_of_reaction_pred": 7.375321751926094, - "enthalpy_of_reaction_ref": 8.28662864168291, - "enthalpy_of_reaction_abs_error": 0.9113068897568155 - }, - "011176": { - "activation_energy_pred": 56.79560750629753, - "activation_energy_ref": 56.253128857089905, - "activation_energy_abs_error": 0.5424786492076237, - "enthalpy_of_reaction_pred": 38.17151257858495, - "enthalpy_of_reaction_ref": 35.40817440400133, - "enthalpy_of_reaction_abs_error": 2.763338174583623 - }, - "008867": { - "activation_energy_pred": 87.08509683856391, - "activation_energy_ref": 92.29954682604875, - "activation_energy_abs_error": 5.214449987484841, - "enthalpy_of_reaction_pred": 46.6165374853299, - "enthalpy_of_reaction_ref": 39.02901808073511, - "enthalpy_of_reaction_abs_error": 7.5875194045947865 - }, - "007013": { - "activation_energy_pred": 122.01371985292644, - "activation_energy_ref": 125.32374587006052, - "activation_energy_abs_error": 3.310026017134078, - "enthalpy_of_reaction_pred": 17.76833240382257, - "enthalpy_of_reaction_ref": 19.33561582225957, - "enthalpy_of_reaction_abs_error": 1.5672834184370004 - }, - "005320": { - "activation_energy_pred": 127.41853579322924, - "activation_energy_ref": 129.48748662759317, - "activation_energy_abs_error": 2.068950834363932, - "enthalpy_of_reaction_pred": 93.57087596692145, - "enthalpy_of_reaction_ref": 95.99087286641588, - "enthalpy_of_reaction_abs_error": 2.4199968994944356 - }, - "001780": { - "activation_energy_pred": 108.76066076589632, - "activation_energy_ref": 106.20216799946502, - "activation_energy_abs_error": 2.5584927664313, - "enthalpy_of_reaction_pred": 24.625692628120305, - "enthalpy_of_reaction_ref": 24.766428306960734, - "enthalpy_of_reaction_abs_error": 0.1407356788404286 - }, - "000652": { - "activation_energy_pred": 93.79607663111528, - "activation_energy_ref": 94.03642747469712, - "activation_energy_abs_error": 0.24035084358183667, - "enthalpy_of_reaction_pred": 48.868544127151836, - "enthalpy_of_reaction_ref": 50.483046547771664, - "enthalpy_of_reaction_abs_error": 1.6145024206198286 - }, - "002105": { - "activation_energy_pred": 77.07492731572711, - "activation_energy_ref": 78.08435221359832, - "activation_energy_abs_error": 1.009424897871213, - "enthalpy_of_reaction_pred": 46.447636987199076, - "enthalpy_of_reaction_ref": 44.83845897510764, - "enthalpy_of_reaction_abs_error": 1.6091780120914336 - }, - "007477": { - "activation_energy_pred": 121.90111952082952, - "activation_energy_ref": 125.42607816605596, - "activation_energy_abs_error": 3.524958645226434, - "enthalpy_of_reaction_pred": 62.26798364587012, - "enthalpy_of_reaction_ref": 61.53296570532257, - "enthalpy_of_reaction_abs_error": 0.7350179405475501 - }, - "002939": { - "activation_energy_pred": 69.78968582948437, - "activation_energy_ref": 70.78171737710363, - "activation_energy_abs_error": 0.9920315476192627, - "enthalpy_of_reaction_pred": 25.72917588261771, - "enthalpy_of_reaction_ref": 28.014074919425184, - "enthalpy_of_reaction_abs_error": 2.2848990368074737 - }, - "011512": { - "activation_energy_pred": 79.87867558476864, - "activation_energy_ref": 82.87401708227117, - "activation_energy_abs_error": 2.9953414975025225, - "enthalpy_of_reaction_pred": 13.084158588870196, - "enthalpy_of_reaction_ref": 10.644997913739644, - "enthalpy_of_reaction_abs_error": 2.4391606751305517 - }, - "002337": { - "activation_energy_pred": 100.49579639048898, - "activation_energy_ref": 102.78078692415147, - "activation_energy_abs_error": 2.2849905336624943, - "enthalpy_of_reaction_pred": 24.749552993424004, - "enthalpy_of_reaction_ref": 25.60757102892967, - "enthalpy_of_reaction_abs_error": 0.8580180355056655 - }, - "007645": { - "activation_energy_pred": 63.15752626938047, - "activation_energy_ref": 66.5537399831519, - "activation_energy_abs_error": 3.3962137137714308, - "enthalpy_of_reaction_pred": -57.39238926637336, - "enthalpy_of_reaction_ref": -54.95071636233479, - "enthalpy_of_reaction_abs_error": 2.441672904038569 - }, - "011720": { - "activation_energy_pred": 83.00896481689415, - "activation_energy_ref": 83.18189606035594, - "activation_energy_abs_error": 0.17293124346178956, - "enthalpy_of_reaction_pred": 80.19395651461673, - "enthalpy_of_reaction_ref": 75.57191261684056, - "enthalpy_of_reaction_abs_error": 4.622043897776166 - }, - "006797": { - "activation_energy_pred": 73.41541652279557, - "activation_energy_ref": 71.97573238328914, - "activation_energy_abs_error": 1.4396841395064257, - "enthalpy_of_reaction_pred": 35.94202600317658, - "enthalpy_of_reaction_ref": 37.62106822273927, - "enthalpy_of_reaction_abs_error": 1.6790422195626888 - }, - "005112": { - "activation_energy_pred": 86.85989617437008, - "activation_energy_ref": 88.55485662896535, - "activation_energy_abs_error": 1.6949604545952752, - "enthalpy_of_reaction_pred": 69.41810473360238, - "enthalpy_of_reaction_ref": 71.24837933862, - "enthalpy_of_reaction_abs_error": 1.830274605017621 - }, - "000460": { - "activation_energy_pred": 130.18850396265043, - "activation_energy_ref": 132.08064125903184, - "activation_energy_abs_error": 1.8921372963814065, - "enthalpy_of_reaction_pred": 47.10071891330881, - "enthalpy_of_reaction_ref": 50.120116416568635, - "enthalpy_of_reaction_abs_error": 3.0193975032598246 - }, - "006936": { - "activation_energy_pred": 86.79233597510029, - "activation_energy_ref": 88.62700609691092, - "activation_energy_abs_error": 1.8346701218106318, - "enthalpy_of_reaction_pred": 18.53401466202922, - "enthalpy_of_reaction_ref": 18.869053320988314, - "enthalpy_of_reaction_abs_error": 0.3350386589590926 - }, - "009142": { - "activation_energy_pred": 147.5289551045571, - "activation_energy_ref": 153.80624373076716, - "activation_energy_abs_error": 6.277288626210066, - "enthalpy_of_reaction_pred": 88.79662188631482, - "enthalpy_of_reaction_ref": 65.77457938174484, - "enthalpy_of_reaction_abs_error": 23.02204250456998 - }, - "008090": { - "activation_energy_pred": 75.59986296534771, - "activation_energy_ref": 78.60032098126248, - "activation_energy_abs_error": 3.0004580159147736, - "enthalpy_of_reaction_pred": -14.300242175464518, - "enthalpy_of_reaction_ref": -13.795751733123325, - "enthalpy_of_reaction_abs_error": 0.5044904423411936 - }, - "003478": { - "activation_energy_pred": 109.18854202787043, - "activation_energy_ref": 112.35645508117159, - "activation_energy_abs_error": 3.167913053301163, - "enthalpy_of_reaction_pred": 21.371543030720204, - "enthalpy_of_reaction_ref": 20.374214872397715, - "enthalpy_of_reaction_abs_error": 0.9973281583224889 - }, - "010853": { - "activation_energy_pred": 78.7977123966848, - "activation_energy_ref": 81.52297831545002, - "activation_energy_abs_error": 2.725265918765217, - "enthalpy_of_reaction_pred": 10.426790751545923, - "enthalpy_of_reaction_ref": 11.986372784042032, - "enthalpy_of_reaction_abs_error": 1.5595820324961096 - }, - "001921": { - "activation_energy_pred": 86.39823481279018, - "activation_energy_ref": 87.00129514811852, - "activation_energy_abs_error": 0.6030603353283368, - "enthalpy_of_reaction_pred": 18.871815658305422, - "enthalpy_of_reaction_ref": 18.856899906197214, - "enthalpy_of_reaction_abs_error": 0.014915752108208835 - }, - "009370": { - "activation_energy_pred": 58.43957235480775, - "activation_energy_ref": 63.51151819041115, - "activation_energy_abs_error": 5.071945835603401, - "enthalpy_of_reaction_pred": 20.042859112058068, - "enthalpy_of_reaction_ref": 20.44227316690376, - "enthalpy_of_reaction_abs_error": 0.3994140548456926 - }, - "002798": { - "activation_energy_pred": 69.60952529814676, - "activation_energy_ref": 73.14667054108577, - "activation_energy_abs_error": 3.5371452429390047, - "enthalpy_of_reaction_pred": 58.079251292103436, - "enthalpy_of_reaction_ref": 62.69869785654009, - "enthalpy_of_reaction_abs_error": 4.619446564436657 - }, - "006338": { - "activation_energy_pred": 56.705527240614174, - "activation_energy_ref": 57.59744304441847, - "activation_energy_abs_error": 0.8919158038042951, - "enthalpy_of_reaction_pred": 37.63103098454303, - "enthalpy_of_reaction_ref": 34.695085590472445, - "enthalpy_of_reaction_abs_error": 2.935945394070586 - }, - "001579": { - "activation_energy_pred": 89.82128490833566, - "activation_energy_ref": 90.37704241843312, - "activation_energy_abs_error": 0.5557575100974645, - "enthalpy_of_reaction_pred": 112.26253109390382, - "enthalpy_of_reaction_ref": 46.7791774093057, - "enthalpy_of_reaction_abs_error": 65.48335368459811 - }, - "004837": { - "activation_energy_pred": 117.88128766522277, - "activation_energy_ref": 120.65482636992238, - "activation_energy_abs_error": 2.773538704699604, - "enthalpy_of_reaction_pred": 42.044964002474444, - "enthalpy_of_reaction_ref": 43.15582720871316, - "enthalpy_of_reaction_abs_error": 1.1108632062387187 - }, - "009714": { - "activation_energy_pred": 75.4197024340101, - "activation_energy_ref": 77.38430599574349, - "activation_energy_abs_error": 1.9646035617333837, - "enthalpy_of_reaction_pred": 6.485779128386639, - "enthalpy_of_reaction_ref": 6.397609393374296, - "enthalpy_of_reaction_abs_error": 0.08816973501234315 - }, - "010639": { - "activation_energy_pred": 88.12101989376242, - "activation_energy_ref": 88.99827419713256, - "activation_energy_abs_error": 0.8772543033701368, - "enthalpy_of_reaction_pred": 31.91093411433394, - "enthalpy_of_reaction_ref": 32.996231951750815, - "enthalpy_of_reaction_abs_error": 1.0852978374168742 - }, - "009526": { - "activation_energy_pred": 69.38432463398203, - "activation_energy_ref": 71.61489392933436, - "activation_energy_abs_error": 2.230569295352325, - "enthalpy_of_reaction_pred": 56.48032657642034, - "enthalpy_of_reaction_ref": 58.88441447686637, - "enthalpy_of_reaction_abs_error": 2.4040879004460294 - }, - "003820": { - "activation_energy_pred": 93.00787430649507, - "activation_energy_ref": 97.01262592329294, - "activation_energy_abs_error": 4.004751616797876, - "enthalpy_of_reaction_pred": 32.980637269211, - "enthalpy_of_reaction_ref": 32.63492983111064, - "enthalpy_of_reaction_abs_error": 0.3457074381003622 - }, - "004239": { - "activation_energy_pred": 79.02291306087864, - "activation_energy_ref": 81.66362313824357, - "activation_energy_abs_error": 2.640710077364929, - "enthalpy_of_reaction_pred": 15.448765562759945, - "enthalpy_of_reaction_ref": 14.268126477923943, - "enthalpy_of_reaction_abs_error": 1.1806390848360024 - }, - "000699": { - "activation_energy_pred": 87.67061856540386, - "activation_energy_ref": 89.86490635300288, - "activation_energy_abs_error": 2.1942877875990234, - "enthalpy_of_reaction_pred": 66.52427619887749, - "enthalpy_of_reaction_ref": 65.30686740865349, - "enthalpy_of_reaction_abs_error": 1.217408790223999 - }, - "005911": { - "activation_energy_pred": 103.84002625357243, - "activation_energy_ref": 106.5990040351171, - "activation_energy_abs_error": 2.7589777815446723, - "enthalpy_of_reaction_pred": 70.12748682577512, - "enthalpy_of_reaction_ref": 67.35585563327186, - "enthalpy_of_reaction_abs_error": 2.771631192503264 - }, - "008632": { - "activation_energy_pred": 81.52264043327887, - "activation_energy_ref": 83.46279777956079, - "activation_energy_abs_error": 1.9401573462819215, - "enthalpy_of_reaction_pred": 81.0722391049203, - "enthalpy_of_reaction_ref": 82.65875693046837, - "enthalpy_of_reaction_abs_error": 1.5865178255480714 - }, - "002308": { - "activation_energy_pred": 78.64007193178986, - "activation_energy_ref": 76.60136546569993, - "activation_energy_abs_error": 2.038706466089934, - "enthalpy_of_reaction_pred": 37.20314972259803, - "enthalpy_of_reaction_ref": 32.82195870927535, - "enthalpy_of_reaction_abs_error": 4.3811910133226775 - }, - "008400": { - "activation_energy_pred": 96.52100466770935, - "activation_energy_ref": 100.02388533292105, - "activation_energy_abs_error": 3.5028806652117055, - "enthalpy_of_reaction_pred": 17.8133725366788, - "enthalpy_of_reaction_ref": 19.1205260392162, - "enthalpy_of_reaction_abs_error": 1.3071535025374033 - }, - "007448": { - "activation_energy_pred": 77.15374754820368, - "activation_energy_ref": 78.94622414544574, - "activation_energy_abs_error": 1.7924765972420573, - "enthalpy_of_reaction_pred": 75.78002349671442, - "enthalpy_of_reaction_ref": 75.73617256549187, - "enthalpy_of_reaction_abs_error": 0.04385093122255057 - }, - "002906": { - "activation_energy_pred": 82.35588289075531, - "activation_energy_ref": 85.33277550459024, - "activation_energy_abs_error": 2.9768926138349343, - "enthalpy_of_reaction_pred": 77.4465084116091, - "enthalpy_of_reaction_ref": 76.84033399133477, - "enthalpy_of_reaction_abs_error": 0.6061744202743284 - }, - "008064": { - "activation_energy_pred": 84.0223678056791, - "activation_energy_ref": 86.74071707949042, - "activation_energy_abs_error": 2.7183492738113273, - "enthalpy_of_reaction_pred": 20.605860772484448, - "enthalpy_of_reaction_ref": 21.98458861169638, - "enthalpy_of_reaction_abs_error": 1.3787278392119333 - }, - "007810": { - "activation_energy_pred": 94.3365582251572, - "activation_energy_ref": 98.88055928522954, - "activation_energy_abs_error": 4.544001060072333, - "enthalpy_of_reaction_pred": 8.197304176166654, - "enthalpy_of_reaction_ref": 10.636590165639063, - "enthalpy_of_reaction_abs_error": 2.4392859894724097 - }, - "011149": { - "activation_energy_pred": 85.8690132519987, - "activation_energy_ref": 82.45087233648519, - "activation_energy_abs_error": 3.4181409155135043, - "enthalpy_of_reaction_pred": 1.6214447820966598, - "enthalpy_of_reaction_ref": 2.7744216550781857, - "enthalpy_of_reaction_abs_error": 1.152976872981526 - }, - "008858": { - "activation_energy_pred": 96.65612506621983, - "activation_energy_ref": 98.26818843689398, - "activation_energy_abs_error": 1.61206337067415, - "enthalpy_of_reaction_pred": 46.706617751013255, - "enthalpy_of_reaction_ref": 40.44089238284505, - "enthalpy_of_reaction_abs_error": 6.265725368168205 - }, - "000209": { - "activation_energy_pred": 106.00195262968191, - "activation_energy_ref": 108.81038586981595, - "activation_energy_abs_error": 2.808433240134036, - "enthalpy_of_reaction_pred": 75.93766396160936, - "enthalpy_of_reaction_ref": 73.1768003446341, - "enthalpy_of_reaction_abs_error": 2.760863616975257 - }, - "000807": { - "activation_energy_pred": 97.55692772293696, - "activation_energy_ref": 99.34220876402105, - "activation_energy_abs_error": 1.7852810410840902, - "enthalpy_of_reaction_pred": 85.10333099376294, - "enthalpy_of_reaction_ref": 81.08513315671007, - "enthalpy_of_reaction_abs_error": 4.018197837052867 - }, - "005549": { - "activation_energy_pred": 102.6915028662479, - "activation_energy_ref": 103.2904167168308, - "activation_energy_abs_error": 0.5989138505829033, - "enthalpy_of_reaction_pred": 81.77036116391537, - "enthalpy_of_reaction_ref": 80.08743755714386, - "enthalpy_of_reaction_abs_error": 1.68292360677151 - }, - "009384": { - "activation_energy_pred": 86.58965537734912, - "activation_energy_ref": 89.57369603400002, - "activation_energy_abs_error": 2.9840406566509046, - "enthalpy_of_reaction_pred": 49.701786584599176, - "enthalpy_of_reaction_ref": 57.70884128319449, - "enthalpy_of_reaction_abs_error": 8.007054698595311 - }, - "008256": { - "activation_energy_pred": 102.89418346402817, - "activation_energy_ref": 103.83606090841931, - "activation_energy_abs_error": 0.9418774443911389, - "enthalpy_of_reaction_pred": -9.886309157504002, - "enthalpy_of_reaction_ref": -8.826413212751504, - "enthalpy_of_reaction_abs_error": 1.0598959447524976 - }, - "002330": { - "activation_energy_pred": 80.8245183743129, - "activation_energy_ref": 83.83173719228944, - "activation_energy_abs_error": 3.0072188179765362, - "enthalpy_of_reaction_pred": 47.86640117154457, - "enthalpy_of_reaction_ref": 51.972816359077115, - "enthalpy_of_reaction_abs_error": 4.106415187532548 - }, - "007642": { - "activation_energy_pred": 56.54788677569013, - "activation_energy_ref": 60.01321481022751, - "activation_energy_abs_error": 3.4653280345373787, - "enthalpy_of_reaction_pred": 47.83262107192422, - "enthalpy_of_reaction_ref": 46.50137746924884, - "enthalpy_of_reaction_abs_error": 1.3312436026753858 - }, - "006790": { - "activation_energy_pred": 63.213826435414376, - "activation_energy_ref": 65.15432030032389, - "activation_energy_abs_error": 1.940493864909513, - "enthalpy_of_reaction_pred": -16.95761001278879, - "enthalpy_of_reaction_ref": -17.601854711363558, - "enthalpy_of_reaction_abs_error": 0.6442446985747665 - }, - "011727": { - "activation_energy_pred": 48.283022400253685, - "activation_energy_ref": 53.502409865439404, - "activation_energy_abs_error": 5.219387465185719, - "enthalpy_of_reaction_pred": 21.16886243293993, - "enthalpy_of_reaction_ref": 6.841787942248629, - "enthalpy_of_reaction_abs_error": 14.327074490691302 - }, - "005115": { - "activation_energy_pred": 84.66418969861115, - "activation_energy_ref": 85.10679529502522, - "activation_energy_abs_error": 0.4426055964140687, - "enthalpy_of_reaction_pred": 67.12105795895332, - "enthalpy_of_reaction_ref": 68.5032584843866, - "enthalpy_of_reaction_abs_error": 1.3822005254332907 - }, - "005929": { - "activation_energy_pred": 76.32050509072724, - "activation_energy_ref": 78.28855508414563, - "activation_energy_abs_error": 1.96804999341839, - "enthalpy_of_reaction_pred": 22.272345687437337, - "enthalpy_of_reaction_ref": 22.660912399442168, - "enthalpy_of_reaction_abs_error": 0.38856671200483106 - }, - "000467": { - "activation_energy_pred": 60.41007816637284, - "activation_energy_ref": 60.64955589213059, - "activation_energy_abs_error": 0.2394777257577516, - "enthalpy_of_reaction_pred": 1.1710434537380934, - "enthalpy_of_reaction_ref": -0.7778715714812279, - "enthalpy_of_reaction_abs_error": 1.9489150252193213 - }, - "005327": { - "activation_energy_pred": 104.17782724983408, - "activation_energy_ref": 103.95359832316171, - "activation_energy_abs_error": 0.22422892667236738, - "enthalpy_of_reaction_pred": 12.836437858262798, - "enthalpy_of_reaction_ref": 14.398315047990764, - "enthalpy_of_reaction_abs_error": 1.5618771897279657 - }, - "001787": { - "activation_energy_pred": 78.16715053700318, - "activation_energy_ref": 80.49212913252995, - "activation_energy_abs_error": 2.3249785955267726, - "enthalpy_of_reaction_pred": 2.2745267082209466, - "enthalpy_of_reaction_ref": -3.468331646261504, - "enthalpy_of_reaction_abs_error": 5.7428583544824505 - }, - "000655": { - "activation_energy_pred": 67.30121849029092, - "activation_energy_ref": 66.17582084742025, - "activation_energy_abs_error": 1.1253976428706665, - "enthalpy_of_reaction_pred": 65.54465330971288, - "enthalpy_of_reaction_ref": 63.63475885032676, - "enthalpy_of_reaction_abs_error": 1.9098944593861233 - }, - "008438": { - "activation_energy_pred": 87.33281756914221, - "activation_energy_ref": 93.40685263896012, - "activation_energy_abs_error": 6.07403506981791, - "enthalpy_of_reaction_pred": 59.72321614064276, - "enthalpy_of_reaction_ref": 61.99810470142984, - "enthalpy_of_reaction_abs_error": 2.274888560787076 - }, - "002102": { - "activation_energy_pred": 103.54726539013791, - "activation_energy_ref": 104.1882807710499, - "activation_energy_abs_error": 0.6410153809119947, - "enthalpy_of_reaction_pred": 50.05084761406761, - "enthalpy_of_reaction_ref": 51.880356794805266, - "enthalpy_of_reaction_abs_error": 1.8295091807376593 - }, - "007470": { - "activation_energy_pred": 51.68355242940015, - "activation_energy_ref": 52.79003032590845, - "activation_energy_abs_error": 1.106477896508295, - "enthalpy_of_reaction_pred": 7.206421253766166, - "enthalpy_of_reaction_ref": 8.281829512154218, - "enthalpy_of_reaction_abs_error": 1.0754082583880518 - }, - "011515": { - "activation_energy_pred": 74.15857871458866, - "activation_energy_ref": 70.06450375568238, - "activation_energy_abs_error": 4.094074958906276, - "enthalpy_of_reaction_pred": 71.07332961531938, - "enthalpy_of_reaction_ref": 50.57122781535145, - "enthalpy_of_reaction_abs_error": 20.50210179996793 - }, - "004691": { - "activation_energy_pred": 74.89048087317497, - "activation_energy_ref": 76.67645475262543, - "activation_energy_abs_error": 1.7859738794504665, - "enthalpy_of_reaction_pred": 26.765098937845323, - "enthalpy_of_reaction_ref": 23.91294165837462, - "enthalpy_of_reaction_abs_error": 2.8521572794707026 - }, - "005743": { - "activation_energy_pred": 80.93711870640982, - "activation_energy_ref": 84.32471834347234, - "activation_energy_abs_error": 3.3875996370625217, - "enthalpy_of_reaction_pred": 49.79186685028253, - "enthalpy_of_reaction_ref": 51.46986445924267, - "enthalpy_of_reaction_abs_error": 1.6779976089601405 - }, - "000231": { - "activation_energy_pred": 130.0871636637894, - "activation_energy_ref": 135.8105974086793, - "activation_energy_abs_error": 5.723433744889917, - "enthalpy_of_reaction_pred": -0.3603210626752116, - "enthalpy_of_reaction_ref": 0.713880291179521, - "enthalpy_of_reaction_abs_error": 1.0742013538547326 - }, - "002566": { - "activation_energy_pred": 94.69687928783242, - "activation_energy_ref": 96.89590401982423, - "activation_energy_abs_error": 2.1990247319918126, - "enthalpy_of_reaction_pred": 88.08723979414208, - "enthalpy_of_reaction_ref": 87.59403555557947, - "enthalpy_of_reaction_abs_error": 0.49320423856261186 - }, - "007828": { - "activation_energy_pred": 115.46038052527001, - "activation_energy_ref": 118.03283190613729, - "activation_energy_abs_error": 2.572451380867278, - "enthalpy_of_reaction_pred": 68.4835219772649, - "enthalpy_of_reaction_ref": 67.85653143085074, - "enthalpy_of_reaction_abs_error": 0.626990546414163 - }, - "011171": { - "activation_energy_pred": 71.8615319399687, - "activation_energy_ref": 73.17338957978063, - "activation_energy_abs_error": 1.311857639811933, - "enthalpy_of_reaction_pred": 41.50448240846163, - "enthalpy_of_reaction_ref": 38.27074576297309, - "enthalpy_of_reaction_abs_error": 3.233736645488534 - }, - "007014": { - "activation_energy_pred": 69.42936476680916, - "activation_energy_ref": 70.89692717109574, - "activation_energy_abs_error": 1.467562404286582, - "enthalpy_of_reaction_pred": 41.39188207636471, - "enthalpy_of_reaction_ref": 37.31978995384998, - "enthalpy_of_reaction_abs_error": 4.072092122514732 - }, - "008860": { - "activation_energy_pred": 52.89963601596537, - "activation_energy_ref": 70.20986619454925, - "activation_energy_abs_error": 17.31023017858388, - "enthalpy_of_reaction_pred": -5.112055076897377, - "enthalpy_of_reaction_ref": -8.756193085457198, - "enthalpy_of_reaction_abs_error": 3.644138008559821 - }, - "002754": { - "activation_energy_pred": 73.91085798401036, - "activation_energy_ref": 76.85987601618399, - "activation_energy_abs_error": 2.949018032173626, - "enthalpy_of_reaction_pred": 39.36507609873661, - "enthalpy_of_reaction_ref": 37.27607651599101, - "enthalpy_of_reaction_abs_error": 2.0889995827456005 - }, - "003686": { - "activation_energy_pred": 85.51995222250116, - "activation_energy_ref": 85.71352295085671, - "activation_energy_abs_error": 0.193570728355553, - "enthalpy_of_reaction_pred": 68.88888317279634, - "enthalpy_of_reaction_ref": 70.47553851042176, - "enthalpy_of_reaction_abs_error": 1.586655337625416 - }, - "011343": { - "activation_energy_pred": 90.71082753184601, - "activation_energy_ref": 91.5456833896751, - "activation_energy_abs_error": 0.8348558578290977, - "enthalpy_of_reaction_pred": 22.4187261191546, - "enthalpy_of_reaction_ref": 23.351566871628165, - "enthalpy_of_reaction_abs_error": 0.9328407524735667 - }, - "010291": { - "activation_energy_pred": 125.21156928426353, - "activation_energy_ref": 112.63211571594002, - "activation_energy_abs_error": 12.579453568323515, - "enthalpy_of_reaction_pred": 81.38752003476839, - "enthalpy_of_reaction_ref": 77.37585018039681, - "enthalpy_of_reaction_abs_error": 4.011669854371576 - }, - "007226": { - "activation_energy_pred": 82.2432825586584, - "activation_energy_ref": 84.38910727648181, - "activation_energy_abs_error": 2.145824717823416, - "enthalpy_of_reaction_pred": 2.972648767172359, - "enthalpy_of_reaction_ref": 4.356885907502146, - "enthalpy_of_reaction_abs_error": 1.3842371403297875 - }, - "005571": { - "activation_energy_pred": 100.6083967225859, - "activation_energy_ref": 106.50102188563324, - "activation_energy_abs_error": 5.892625163047342, - "enthalpy_of_reaction_pred": -3.2991897302272264, - "enthalpy_of_reaction_ref": -3.440134948294144, - "enthalpy_of_reaction_abs_error": 0.14094521806691773 - }, - "000003": { - "activation_energy_pred": 79.18055352580268, - "activation_energy_ref": 80.12427273840876, - "activation_energy_abs_error": 0.9437192126060836, - "enthalpy_of_reaction_pred": 25.19995432178257, - "enthalpy_of_reaction_ref": 23.6530124344863, - "enthalpy_of_reaction_abs_error": 1.5469418872962706 - }, - "004665": { - "activation_energy_pred": 87.47919800088857, - "activation_energy_ref": 88.5348824384273, - "activation_energy_abs_error": 1.05568443753873, - "enthalpy_of_reaction_pred": 21.292722798272735, - "enthalpy_of_reaction_ref": 17.64954147633398, - "enthalpy_of_reaction_abs_error": 3.643181321938755 - }, - "001317": { - "activation_energy_pred": 67.85296011753962, - "activation_energy_ref": 65.48736359964823, - "activation_energy_abs_error": 2.3655965178913902, - "enthalpy_of_reaction_pred": 25.875556314334972, - "enthalpy_of_reaction_ref": 26.420307966764085, - "enthalpy_of_reaction_abs_error": 0.5447516524291132 - }, - "002592": { - "activation_energy_pred": 85.82397311914247, - "activation_energy_ref": 86.29189201132976, - "activation_energy_abs_error": 0.4679188921872992, - "enthalpy_of_reaction_pred": 61.3559209559462, - "enthalpy_of_reaction_ref": 59.547350977984024, - "enthalpy_of_reaction_abs_error": 1.808569977962179 - }, - "003440": { - "activation_energy_pred": 71.0620695821126, - "activation_energy_ref": 72.44640030237497, - "activation_energy_abs_error": 1.3843307202623691, - "enthalpy_of_reaction_pred": 35.27768404386006, - "enthalpy_of_reaction_ref": 37.5499939295114, - "enthalpy_of_reaction_abs_error": 2.272309885651339 - }, - "011185": { - "activation_energy_pred": 45.10769303533016, - "activation_energy_ref": 44.35093897592742, - "activation_energy_abs_error": 0.7567540594027378, - "enthalpy_of_reaction_pred": -2.3646069738897495, - "enthalpy_of_reaction_ref": -1.6729477267363109, - "enthalpy_of_reaction_abs_error": 0.6916592471534386 - }, - "009946": { - "activation_energy_pred": 96.99392606248148, - "activation_energy_ref": 101.09993213907, - "activation_energy_abs_error": 4.106006076588528, - "enthalpy_of_reaction_pred": 22.520066418044735, - "enthalpy_of_reaction_ref": 20.435617299663136, - "enthalpy_of_reaction_abs_error": 2.084449118381599 - }, - "006132": { - "activation_energy_pred": 59.12643438053783, - "activation_energy_ref": 62.228393390920246, - "activation_energy_abs_error": 3.1019590103824157, - "enthalpy_of_reaction_pred": 19.13079642210505, - "enthalpy_of_reaction_ref": 20.261956318136072, - "enthalpy_of_reaction_abs_error": 1.131159896031022 - }, - "008894": { - "activation_energy_pred": 101.45289921324002, - "activation_energy_ref": 104.13325553401955, - "activation_energy_abs_error": 2.680356320779538, - "enthalpy_of_reaction_pred": 39.00475503603229, - "enthalpy_of_reaction_ref": 39.18600707745645, - "enthalpy_of_reaction_abs_error": 0.18125204142415896 - }, - "010057": { - "activation_energy_pred": 78.50495153327938, - "activation_energy_ref": 80.38615019086865, - "activation_energy_abs_error": 1.881198657589266, - "enthalpy_of_reaction_pred": 19.952778846374713, - "enthalpy_of_reaction_ref": 20.128130577795673, - "enthalpy_of_reaction_abs_error": 0.17535173142096028 - }, - "009348": { - "activation_energy_pred": 104.24538744910387, - "activation_energy_ref": 109.81569102552021, - "activation_energy_abs_error": 5.570303576416336, - "enthalpy_of_reaction_pred": 63.43902709960821, - "enthalpy_of_reaction_ref": 63.47794725053245, - "enthalpy_of_reaction_abs_error": 0.03892015092424117 - }, - "003672": { - "activation_energy_pred": 124.35580676040263, - "activation_energy_ref": 125.495586509438, - "activation_energy_abs_error": 1.1397797490353696, - "enthalpy_of_reaction_pred": 50.36612854391569, - "enthalpy_of_reaction_ref": 45.53681926327408, - "enthalpy_of_reaction_abs_error": 4.82930928064161 - }, - "006300": { - "activation_energy_pred": 128.6683994794439, - "activation_energy_ref": 132.60985148014151, - "activation_energy_abs_error": 3.941452000697609, - "enthalpy_of_reaction_pred": 87.59179833295639, - "enthalpy_of_reaction_ref": 88.76346624747384, - "enthalpy_of_reaction_abs_error": 1.1716679145174567 - }, - "010265": { - "activation_energy_pred": 81.11727923777653, - "activation_energy_ref": 82.85972348376526, - "activation_energy_abs_error": 1.742444245988736, - "enthalpy_of_reaction_pred": 57.58380983094685, - "enthalpy_of_reaction_ref": 50.39627510562423, - "enthalpy_of_reaction_abs_error": 7.187534725322621 - }, - "004457": { - "activation_energy_pred": 77.68296910900972, - "activation_energy_ref": 79.96689744689502, - "activation_energy_abs_error": 2.2839283378852997, - "enthalpy_of_reaction_pred": 74.89048087317497, - "enthalpy_of_reaction_ref": 73.46434023536858, - "enthalpy_of_reaction_abs_error": 1.426140637806384 - }, - "001919": { - "activation_energy_pred": 87.78321889750077, - "activation_energy_ref": 88.54874606747762, - "activation_energy_abs_error": 0.7655271699768491, - "enthalpy_of_reaction_pred": 10.179070020953077, - "enthalpy_of_reaction_ref": 9.00031515795854, - "enthalpy_of_reaction_abs_error": 1.1787548629945377 - }, - "005585": { - "activation_energy_pred": 124.67108769025072, - "activation_energy_ref": 140.13519826863194, - "activation_energy_abs_error": 15.464110578381224, - "enthalpy_of_reaction_pred": 15.426245496375486, - "enthalpy_of_reaction_ref": 16.212966582446825, - "enthalpy_of_reaction_abs_error": 0.7867210860713385 - }, - "001125": { - "activation_energy_pred": 95.10224048339296, - "activation_energy_ref": 95.19099265593104, - "activation_energy_abs_error": 0.08875217253807932, - "enthalpy_of_reaction_pred": 58.3494920891535, - "enthalpy_of_reaction_ref": 60.46539887372637, - "enthalpy_of_reaction_abs_error": 2.1159067845728714 - }, - "003216": { - "activation_energy_pred": 124.47966712570633, - "activation_energy_ref": 128.97982439075713, - "activation_energy_abs_error": 4.500157265050802, - "enthalpy_of_reaction_pred": 84.56284939972102, - "enthalpy_of_reaction_ref": 87.74915564083494, - "enthalpy_of_reaction_abs_error": 3.1863062411139254 - }, - "010601": { - "activation_energy_pred": 95.5076016788953, - "activation_energy_ref": 95.8664379932161, - "activation_energy_abs_error": 0.3588363143207971, - "enthalpy_of_reaction_pred": 47.449779942806344, - "enthalpy_of_reaction_ref": 47.007599760079756, - "enthalpy_of_reaction_abs_error": 0.4421801827265881 - }, - "006764": { - "activation_energy_pred": 46.8642582159373, - "activation_energy_ref": 46.56199645102606, - "activation_energy_abs_error": 0.30226176491123624, - "enthalpy_of_reaction_pred": -15.764046492637135, - "enthalpy_of_reaction_ref": -17.227241169981426, - "enthalpy_of_reaction_abs_error": 1.4631946773442905 - }, - "004033": { - "activation_energy_pred": 81.73658106426592, - "activation_energy_ref": 81.68923951731995, - "activation_energy_abs_error": 0.04734154694597237, - "enthalpy_of_reaction_pred": 78.60629183214041, - "enthalpy_of_reaction_ref": 79.21773330325959, - "enthalpy_of_reaction_abs_error": 0.6114414711191785 - }, - "001541": { - "activation_energy_pred": 91.85935091917054, - "activation_energy_ref": 93.93186118229642, - "activation_energy_abs_error": 2.072510263125878, - "enthalpy_of_reaction_pred": 17.83589260307781, - "enthalpy_of_reaction_ref": 17.921628068288555, - "enthalpy_of_reaction_abs_error": 0.08573546521074604 - }, - "000493": { - "activation_energy_pred": 128.2405182174989, - "activation_energy_ref": 132.3682656752644, - "activation_energy_abs_error": 4.127747457765508, - "enthalpy_of_reaction_pred": 53.16987681298633, - "enthalpy_of_reaction_ref": 53.383756801631534, - "enthalpy_of_reaction_abs_error": 0.2138799886452034 - }, - "004201": { - "activation_energy_pred": 56.108745480538346, - "activation_energy_ref": 57.020600275165634, - "activation_energy_abs_error": 0.9118547946272884, - "enthalpy_of_reaction_pred": -10.651991415739758, - "enthalpy_of_reaction_ref": -12.463778899604222, - "enthalpy_of_reaction_abs_error": 1.8117874838644639 - }, - "001773": { - "activation_energy_pred": 78.65133196499664, - "activation_energy_ref": 91.35571952429018, - "activation_energy_abs_error": 12.704387559293536, - "enthalpy_of_reaction_pred": 13.005338356422726, - "enthalpy_of_reaction_ref": 15.223368992301403, - "enthalpy_of_reaction_abs_error": 2.2180306358786765 - }, - "003024": { - "activation_energy_pred": 98.27756984828738, - "activation_energy_ref": 98.23362860488123, - "activation_energy_abs_error": 0.04394124340615235, - "enthalpy_of_reaction_pred": 31.573133118072292, - "enthalpy_of_reaction_ref": 31.12355662646587, - "enthalpy_of_reaction_abs_error": 0.44957649160642177 - }, - "007484": { - "activation_energy_pred": 76.72586628625868, - "activation_energy_ref": 79.80207700672327, - "activation_energy_abs_error": 3.076210720464587, - "enthalpy_of_reaction_pred": 73.41541652279557, - "enthalpy_of_reaction_ref": 73.74667186033912, - "enthalpy_of_reaction_abs_error": 0.33125533754355274 - }, - "003818": { - "activation_energy_pred": 74.9918211720651, - "activation_energy_ref": 83.64198523687082, - "activation_energy_abs_error": 8.650164064805722, - "enthalpy_of_reaction_pred": 40.175798489770386, - "enthalpy_of_reaction_ref": 34.75605240071309, - "enthalpy_of_reaction_abs_error": 5.419746089057298 - }, - "010433": { - "activation_energy_pred": 70.5103279548639, - "activation_energy_ref": 70.85504066420253, - "activation_energy_abs_error": 0.34471270933863707, - "enthalpy_of_reaction_pred": 3.6482507597247604, - "enthalpy_of_reaction_ref": 3.27662983071059, - "enthalpy_of_reaction_abs_error": 0.37162092901417054 - }, - "006556": { - "activation_energy_pred": 77.98699000568013, - "activation_energy_ref": 81.29735490781604, - "activation_energy_abs_error": 3.310364902135916, - "enthalpy_of_reaction_pred": 39.950597825605655, - "enthalpy_of_reaction_ref": 36.772112443402875, - "enthalpy_of_reaction_abs_error": 3.17848538220278 - }, - "000800": { - "activation_energy_pred": 128.63461937982356, - "activation_energy_ref": 129.24807470373344, - "activation_energy_abs_error": 0.613455323909875, - "enthalpy_of_reaction_pred": 77.58162881011958, - "enthalpy_of_reaction_ref": 73.11397340812255, - "enthalpy_of_reaction_abs_error": 4.467655401997035 - }, - "009383": { - "activation_energy_pred": 98.02984911770909, - "activation_energy_ref": 102.32257720115012, - "activation_energy_abs_error": 4.292728083441034, - "enthalpy_of_reaction_pred": 23.736150004609954, - "enthalpy_of_reaction_ref": 23.520112960832193, - "enthalpy_of_reaction_abs_error": 0.21603704377776012 - }, - "008251": { - "activation_energy_pred": 57.83153056152514, - "activation_energy_ref": 59.483343884465285, - "activation_energy_abs_error": 1.6518133229401428, - "enthalpy_of_reaction_pred": 51.5934721637459, - "enthalpy_of_reaction_ref": 50.728632850863505, - "enthalpy_of_reaction_abs_error": 0.8648393128823955 - }, - "007219": { - "activation_energy_pred": 88.72906168707414, - "activation_energy_ref": 96.44471719439025, - "activation_energy_abs_error": 7.715655507316114, - "enthalpy_of_reaction_pred": -0.9233227231306955, - "enthalpy_of_reaction_ref": 1.1211245750600938, - "enthalpy_of_reaction_abs_error": 2.0444472981907893 - }, - "002559": { - "activation_energy_pred": 65.09425198135432, - "activation_energy_ref": 74.1084599243768, - "activation_energy_abs_error": 9.014207943022484, - "enthalpy_of_reaction_pred": 52.83207581672468, - "enthalpy_of_reaction_ref": 53.270019019400934, - "enthalpy_of_reaction_abs_error": 0.43794320267625153 - }, - "007817": { - "activation_energy_pred": 109.4475227916555, - "activation_energy_ref": 113.49417671642732, - "activation_energy_abs_error": 4.046653924771817, - "enthalpy_of_reaction_pred": 20.223019643395673, - "enthalpy_of_reaction_ref": 20.9178227330558, - "enthalpy_of_reaction_abs_error": 0.6948030896601267 - }, - "008063": { - "activation_energy_pred": 81.81540129671339, - "activation_energy_ref": 73.70324613558478, - "activation_energy_abs_error": 8.112155161128612, - "enthalpy_of_reaction_pred": 36.32486713229446, - "enthalpy_of_reaction_ref": 39.86100744784926, - "enthalpy_of_reaction_abs_error": 3.5361403155548032 - }, - "008407": { - "activation_energy_pred": 80.2164765810594, - "activation_energy_ref": 82.34014710152405, - "activation_energy_abs_error": 2.123670520464657, - "enthalpy_of_reaction_pred": 66.8845972615818, - "enthalpy_of_reaction_ref": 67.31091384560568, - "enthalpy_of_reaction_abs_error": 0.42631658402387984 - }, - "002901": { - "activation_energy_pred": 58.51839258725522, - "activation_energy_ref": 61.710143312608125, - "activation_energy_abs_error": 3.191750725352904, - "enthalpy_of_reaction_pred": 36.71896829459001, - "enthalpy_of_reaction_ref": 38.25810119649395, - "enthalpy_of_reaction_abs_error": 1.5391329019039404 - }, - "005318": { - "activation_energy_pred": 88.21110015944578, - "activation_energy_ref": 89.23410505009815, - "activation_energy_abs_error": 1.0230048906523734, - "enthalpy_of_reaction_pred": 66.86207719513914, - "enthalpy_of_reaction_ref": 66.26237981492886, - "enthalpy_of_reaction_abs_error": 0.599697380210273 - }, - "005916": { - "activation_energy_pred": 73.66313725340297, - "activation_energy_ref": 75.53062230668729, - "activation_energy_abs_error": 1.8674850532843266, - "enthalpy_of_reaction_pred": 38.10395237931516, - "enthalpy_of_reaction_ref": 38.11514186786371, - "enthalpy_of_reaction_abs_error": 0.011189488548552617 - }, - "000458": { - "activation_energy_pred": 63.596667564532254, - "activation_energy_ref": 60.2662384181167, - "activation_energy_abs_error": 3.330429146415554, - "enthalpy_of_reaction_pred": -11.67665443776059, - "enthalpy_of_reaction_ref": -11.984894058026839, - "enthalpy_of_reaction_abs_error": 0.3082396202662494 - }, - "008635": { - "activation_energy_pred": 125.99977160891285, - "activation_energy_ref": 127.69825757175568, - "activation_energy_abs_error": 1.698485962842824, - "enthalpy_of_reaction_pred": 93.86363683038508, - "enthalpy_of_reaction_ref": 95.09584251928027, - "enthalpy_of_reaction_abs_error": 1.232205688895192 - }, - "011718": { - "activation_energy_pred": 80.48671737808036, - "activation_energy_ref": 81.10367662576027, - "activation_energy_abs_error": 0.6169592476799153, - "enthalpy_of_reaction_pred": 30.784930793452077, - "enthalpy_of_reaction_ref": 30.612340176128782, - "enthalpy_of_reaction_abs_error": 0.17259061732329428 - }, - "009521": { - "activation_energy_pred": 84.40520893482608, - "activation_energy_ref": 79.0236074186978, - "activation_energy_abs_error": 5.381601516128285, - "enthalpy_of_reaction_pred": 51.007950436876854, - "enthalpy_of_reaction_ref": 42.75403911952162, - "enthalpy_of_reaction_abs_error": 8.253911317355232 - }, - "003827": { - "activation_energy_pred": 73.05509546009125, - "activation_energy_ref": 77.60251707356656, - "activation_energy_abs_error": 4.547421613475308, - "enthalpy_of_reaction_pred": 27.879842225520406, - "enthalpy_of_reaction_ref": 20.677745335444342, - "enthalpy_of_reaction_abs_error": 7.202096890076064 - }, - "006569": { - "activation_energy_pred": 121.74347905590548, - "activation_energy_ref": 124.02731793298153, - "activation_energy_abs_error": 2.2838388770760503, - "enthalpy_of_reaction_pred": 39.083575268508866, - "enthalpy_of_reaction_ref": 40.59858801797964, - "enthalpy_of_reaction_abs_error": 1.5150127494707704 - }, - "004830": { - "activation_energy_pred": 78.85401256274781, - "activation_energy_ref": 80.73011108787614, - "activation_energy_abs_error": 1.8760985251283273, - "enthalpy_of_reaction_pred": 1.6327048153034411, - "enthalpy_of_reaction_ref": 2.974853256600909, - "enthalpy_of_reaction_abs_error": 1.3421484412974678 - }, - "003229": { - "activation_energy_pred": 102.24110153787478, - "activation_energy_ref": 105.64917862150469, - "activation_energy_abs_error": 3.4080770836299052, - "enthalpy_of_reaction_pred": 24.681992794154212, - "enthalpy_of_reaction_ref": 26.569115934500587, - "enthalpy_of_reaction_abs_error": 1.8871231403463753 - }, - "009713": { - "activation_energy_pred": 130.53756499214796, - "activation_energy_ref": 132.7032531243167, - "activation_energy_abs_error": 2.165688132168725, - "enthalpy_of_reaction_pred": 22.317385820264462, - "enthalpy_of_reaction_ref": 24.81355614925269, - "enthalpy_of_reaction_abs_error": 2.496170328988228 - }, - "007689": { - "activation_energy_pred": 97.91724878561217, - "activation_energy_ref": 96.61867197579704, - "activation_energy_abs_error": 1.2985768098151311, - "enthalpy_of_reaction_pred": 76.47814555565128, - "enthalpy_of_reaction_ref": 79.34769389912253, - "enthalpy_of_reaction_abs_error": 2.8695483434712514 - }, - "004468": { - "activation_energy_pred": 66.68191666380153, - "activation_energy_ref": 68.44894264676259, - "activation_energy_abs_error": 1.7670259829610586, - "enthalpy_of_reaction_pred": 51.88623302715132, - "enthalpy_of_reaction_ref": 55.11120033561019, - "enthalpy_of_reaction_abs_error": 3.224967308458872 - }, - "001926": { - "activation_energy_pred": 125.76331091154134, - "activation_energy_ref": 127.13522088891477, - "activation_energy_abs_error": 1.3719099773734342, - "enthalpy_of_reaction_pred": 99.23467267109663, - "enthalpy_of_reaction_ref": 98.14240184566006, - "enthalpy_of_reaction_abs_error": 1.0922708254365716 - }, - "009377": { - "activation_energy_pred": 62.515704376477515, - "activation_energy_ref": 66.61882068257546, - "activation_energy_abs_error": 4.103116306097945, - "enthalpy_of_reaction_pred": 48.30554246669635, - "enthalpy_of_reaction_ref": 47.6550010725914, - "enthalpy_of_reaction_abs_error": 0.6505413941049483 - }, - "011388": { - "activation_energy_pred": 55.78220451748348, - "activation_energy_ref": 60.012620621564565, - "activation_energy_abs_error": 4.230416104081087, - "enthalpy_of_reaction_pred": -16.642329082940705, - "enthalpy_of_reaction_ref": -11.730984971567523, - "enthalpy_of_reaction_abs_error": 4.911344111373182 - }, - "009145": { - "activation_energy_pred": 88.61646135497722, - "activation_energy_ref": 89.38569043742609, - "activation_energy_abs_error": 0.7692290824488737, - "enthalpy_of_reaction_pred": 3.3329698298766743, - "enthalpy_of_reaction_ref": 3.560740445042029, - "enthalpy_of_reaction_abs_error": 0.22777061516535468 - }, - "006931": { - "activation_energy_pred": 71.1859299474163, - "activation_energy_ref": 71.75450612255372, - "activation_energy_abs_error": 0.568576175137423, - "enthalpy_of_reaction_pred": 42.47284526441945, - "enthalpy_of_reaction_ref": 40.60467341635376, - "enthalpy_of_reaction_abs_error": 1.8681718480656855 - }, - "010854": { - "activation_energy_pred": 92.87275390798459, - "activation_energy_ref": 94.59457460383419, - "activation_energy_abs_error": 1.7218206958496012, - "enthalpy_of_reaction_pred": 77.73926927504363, - "enthalpy_of_reaction_ref": 78.67374950167141, - "enthalpy_of_reaction_abs_error": 0.9344802266277838 - }, - "008097": { - "activation_energy_pred": 63.258866568270605, - "activation_energy_ref": 63.95183247333625, - "activation_energy_abs_error": 0.6929659050656483, - "enthalpy_of_reaction_pred": 32.091094645729754, - "enthalpy_of_reaction_ref": 34.07587758739828, - "enthalpy_of_reaction_abs_error": 1.9847829416685272 - }, - "009979": { - "activation_energy_pred": 73.66313725340297, - "activation_energy_ref": 77.5982805689564, - "activation_energy_abs_error": 3.9351433155534323, - "enthalpy_of_reaction_pred": 29.929168269591173, - "enthalpy_of_reaction_ref": 32.30615008203313, - "enthalpy_of_reaction_abs_error": 2.3769818124419544 - }, - "010068": { - "activation_energy_pred": 58.01169109286275, - "activation_energy_ref": 61.21888247865718, - "activation_energy_abs_error": 3.207191385794431, - "enthalpy_of_reaction_pred": 5.539936338813277, - "enthalpy_of_reaction_ref": 6.050578720198246, - "enthalpy_of_reaction_abs_error": 0.5106423813849688 - }, - "005788": { - "activation_energy_pred": 73.38163642317522, - "activation_energy_ref": 74.42703505203826, - "activation_energy_abs_error": 1.0453986288630404, - "enthalpy_of_reaction_pred": 38.272852877445985, - "enthalpy_of_reaction_ref": 36.45744845664012, - "enthalpy_of_reaction_abs_error": 1.8154044208058622 - }, - "001328": { - "activation_energy_pred": 90.89098806321272, - "activation_energy_ref": 95.60362643015105, - "activation_energy_abs_error": 4.712638366938336, - "enthalpy_of_reaction_pred": 28.690564616583288, - "enthalpy_of_reaction_ref": 30.483164531789953, - "enthalpy_of_reaction_abs_error": 1.7925999152066652 - }, - "001945": { - "activation_energy_pred": 91.17248889344046, - "activation_energy_ref": 93.81959290162195, - "activation_energy_abs_error": 2.6471040081814863, - "enthalpy_of_reaction_pred": 87.07383680535713, - "enthalpy_of_reaction_ref": 83.00788436376024, - "enthalpy_of_reaction_abs_error": 4.065952441596892 - }, - "000897": { - "activation_energy_pred": 75.38592233438976, - "activation_energy_ref": 74.84439905526233, - "activation_energy_abs_error": 0.541523279127432, - "enthalpy_of_reaction_pred": 56.12000551374513, - "enthalpy_of_reaction_ref": 42.84685981555958, - "enthalpy_of_reaction_abs_error": 13.273145698185544 - }, - "001179": { - "activation_energy_pred": 93.54835590050789, - "activation_energy_ref": 96.17592797629186, - "activation_energy_abs_error": 2.6275720757839736, - "enthalpy_of_reaction_pred": 77.5140686108789, - "enthalpy_of_reaction_ref": 80.90860866123694, - "enthalpy_of_reaction_abs_error": 3.394540050358046 - }, - "009314": { - "activation_energy_pred": 81.77036116388626, - "activation_energy_ref": 82.94241561245872, - "activation_energy_abs_error": 1.1720544485724531, - "enthalpy_of_reaction_pred": 67.49263905483531, - "enthalpy_of_reaction_ref": 67.46685276803328, - "enthalpy_of_reaction_abs_error": 0.0257862868020311 - }, - "010239": { - "activation_energy_pred": 128.27429831714835, - "activation_energy_ref": 132.4724644354137, - "activation_energy_abs_error": 4.1981661182653625, - "enthalpy_of_reaction_pred": 23.82623027029331, - "enthalpy_of_reaction_ref": 24.59941334076575, - "enthalpy_of_reaction_abs_error": 0.7731830704724416 - }, - "007880": { - "activation_energy_pred": 100.14673536099144, - "activation_energy_ref": 100.37577543937368, - "activation_energy_abs_error": 0.2290400783822406, - "enthalpy_of_reaction_pred": 39.00475503603229, - "enthalpy_of_reaction_ref": 37.47222247894388, - "enthalpy_of_reaction_abs_error": 1.532532557088416 - }, - "010837": { - "activation_energy_pred": 95.4400414796255, - "activation_energy_ref": 96.34920059223077, - "activation_energy_abs_error": 0.9091591126052663, - "enthalpy_of_reaction_pred": 33.667499294970185, - "enthalpy_of_reaction_ref": 32.90600958419964, - "enthalpy_of_reaction_abs_error": 0.7614897107705474 - }, - "009126": { - "activation_energy_pred": 146.58311231501284, - "activation_energy_ref": 150.4147331720451, - "activation_energy_abs_error": 3.8316208570322488, - "enthalpy_of_reaction_pred": 3.974791722779628, - "enthalpy_of_reaction_ref": 3.3162158251798246, - "enthalpy_of_reaction_abs_error": 0.6585758975998033 - }, - "006952": { - "activation_energy_pred": 48.620823396515334, - "activation_energy_ref": 50.356292462471174, - "activation_energy_abs_error": 1.73546906595584, - "enthalpy_of_reaction_pred": 15.201044832152547, - "enthalpy_of_reaction_ref": 15.963802847982151, - "enthalpy_of_reaction_abs_error": 0.7627580158296041 - }, - "004639": { - "activation_energy_pred": 107.89363820882863, - "activation_energy_ref": 112.08313430356793, - "activation_energy_abs_error": 4.189496094739297, - "enthalpy_of_reaction_pred": 67.77413988509215, - "enthalpy_of_reaction_ref": 62.266204286628636, - "enthalpy_of_reaction_abs_error": 5.5079355984635185 - }, - "000299": { - "activation_energy_pred": 104.06522691773716, - "activation_energy_ref": 106.9512971280783, - "activation_energy_abs_error": 2.8860702103411313, - "enthalpy_of_reaction_pred": 61.34466092271032, - "enthalpy_of_reaction_ref": 60.743339313106844, - "enthalpy_of_reaction_abs_error": 0.6013216096034739 - }, - "009542": { - "activation_energy_pred": 77.40146827878198, - "activation_energy_ref": 79.38490219754749, - "activation_energy_abs_error": 1.9834339187655132, - "enthalpy_of_reaction_pred": 16.2144478209957, - "enthalpy_of_reaction_ref": 16.119967736507533, - "enthalpy_of_reaction_abs_error": 0.09448008448816836 - }, - "008490": { - "activation_energy_pred": 77.28886794668506, - "activation_energy_ref": 79.0867285944405, - "activation_energy_abs_error": 1.7978606477554422, - "enthalpy_of_reaction_pred": 40.13075835694326, - "enthalpy_of_reaction_ref": 40.687623012199765, - "enthalpy_of_reaction_abs_error": 0.5568646552565042 - }, - "003078": { - "activation_energy_pred": 63.348946833924856, - "activation_energy_ref": 63.01501131459372, - "activation_energy_abs_error": 0.33393551933113486, - "enthalpy_of_reaction_pred": 37.90127178156399, - "enthalpy_of_reaction_ref": 36.46770792239113, - "enthalpy_of_reaction_abs_error": 1.4335638591728639 - }, - "002996": { - "activation_energy_pred": 94.53923882290837, - "activation_energy_ref": 95.2976107787108, - "activation_energy_abs_error": 0.7583719558024313, - "enthalpy_of_reaction_pred": 86.82611607474973, - "enthalpy_of_reaction_ref": 87.59301315440098, - "enthalpy_of_reaction_abs_error": 0.766897079651244 - }, - "003844": { - "activation_energy_pred": 64.33982975632534, - "activation_energy_ref": 67.32820624907617, - "activation_energy_abs_error": 2.988376492750831, - "enthalpy_of_reaction_pred": -5.922777467931155, - "enthalpy_of_reaction_ref": -4.3193683724384755, - "enthalpy_of_reaction_abs_error": 1.6034090954926796 - }, - "004853": { - "activation_energy_pred": 76.61326595416176, - "activation_energy_ref": 76.8647686446493, - "activation_energy_abs_error": 0.25150269048754126, - "enthalpy_of_reaction_pred": 28.870725147920894, - "enthalpy_of_reaction_ref": 29.042402706632856, - "enthalpy_of_reaction_abs_error": 0.17167755871196277 - }, - "005981": { - "activation_energy_pred": 85.27223149189376, - "activation_energy_ref": 87.91315084334929, - "activation_energy_abs_error": 2.6409193514555227, - "enthalpy_of_reaction_pred": 25.380114853120176, - "enthalpy_of_reaction_ref": 24.62560658925213, - "enthalpy_of_reaction_abs_error": 0.7545082638680469 - }, - "009770": { - "activation_energy_pred": 61.99774284884916, - "activation_energy_ref": 65.14299758258858, - "activation_energy_abs_error": 3.1452547337394208, - "enthalpy_of_reaction_pred": 26.21335731059662, - "enthalpy_of_reaction_ref": 15.499687445320887, - "enthalpy_of_reaction_abs_error": 10.713669865275733 - }, - "002398": { - "activation_energy_pred": 82.73872401987319, - "activation_energy_ref": 83.15944697250961, - "activation_energy_abs_error": 0.42072295263642445, - "enthalpy_of_reaction_pred": -3.8959714903030545, - "enthalpy_of_reaction_ref": -2.8413733366760425, - "enthalpy_of_reaction_abs_error": 1.054598153627012 - }, - "006738": { - "activation_energy_pred": 85.17089119300363, - "activation_energy_ref": 88.91064344358165, - "activation_energy_abs_error": 3.7397522505780216, - "enthalpy_of_reaction_pred": 11.214993076166138, - "enthalpy_of_reaction_ref": 13.098826935543912, - "enthalpy_of_reaction_abs_error": 1.8838338593777735 - }, - "008464": { - "activation_energy_pred": 60.46637833243585, - "activation_energy_ref": 62.35377781133866, - "activation_energy_abs_error": 1.8873994789028075, - "enthalpy_of_reaction_pred": 44.1618502457859, - "enthalpy_of_reaction_ref": 47.394522275892086, - "enthalpy_of_reaction_abs_error": 3.232672030106187 - }, - "002962": { - "activation_energy_pred": 82.89636448479723, - "activation_energy_ref": 83.83523103941116, - "activation_energy_abs_error": 0.9388665546139237, - "enthalpy_of_reaction_pred": 74.2599190134788, - "enthalpy_of_reaction_ref": 67.93484580260701, - "enthalpy_of_reaction_abs_error": 6.325073210871778 - }, - "011549": { - "activation_energy_pred": 68.52856211009203, - "activation_energy_ref": 68.90029670353397, - "activation_energy_abs_error": 0.3717345934419427, - "enthalpy_of_reaction_pred": -11.732954603794497, - "enthalpy_of_reaction_ref": -11.941351490939269, - "enthalpy_of_reaction_abs_error": 0.20839688714477234 - }, - "000609": { - "activation_energy_pred": 74.03471834931406, - "activation_energy_ref": 76.16433826548746, - "activation_energy_abs_error": 2.1296199161733966, - "enthalpy_of_reaction_pred": 42.056224035681225, - "enthalpy_of_reaction_ref": 42.27136066954699, - "enthalpy_of_reaction_abs_error": 0.2151366338657681 - }, - "005149": { - "activation_energy_pred": 86.63469551017624, - "activation_energy_ref": 90.97837079473538, - "activation_energy_abs_error": 4.34367528455914, - "enthalpy_of_reaction_pred": 67.5601992541051, - "enthalpy_of_reaction_ref": 68.37764376797713, - "enthalpy_of_reaction_abs_error": 0.817444513872033 - }, - "005975": { - "activation_energy_pred": 79.11299332656199, - "activation_energy_ref": 85.0900035186205, - "activation_energy_abs_error": 5.977010192058515, - "enthalpy_of_reaction_pred": 9.154406998917693, - "enthalpy_of_reaction_ref": 7.780384199722903, - "enthalpy_of_reaction_abs_error": 1.3740227991947904 - }, - "009784": { - "activation_energy_pred": 99.04325210652314, - "activation_energy_ref": 112.00387659686385, - "activation_energy_abs_error": 12.960624490340706, - "enthalpy_of_reaction_pred": 19.78387834824389, - "enthalpy_of_reaction_ref": 20.00881800154457, - "enthalpy_of_reaction_abs_error": 0.22493965330068022 - }, - "008656": { - "activation_energy_pred": 111.4743287692836, - "activation_energy_ref": 114.37212820147397, - "activation_energy_abs_error": 2.897799432190368, - "enthalpy_of_reaction_pred": 45.06265290247393, - "enthalpy_of_reaction_ref": 45.5479216624808, - "enthalpy_of_reaction_abs_error": 0.4852687600068748 - }, - "000863": { - "activation_energy_pred": 75.5435627993138, - "activation_energy_ref": 75.67561702497187, - "activation_energy_abs_error": 0.13205422565806657, - "enthalpy_of_reaction_pred": 30.73989066062495, - "enthalpy_of_reaction_ref": 27.71018119112705, - "enthalpy_of_reaction_abs_error": 3.0297094694979023 - }, - "008232": { - "activation_energy_pred": 65.82615413994063, - "activation_energy_ref": 66.4121097822208, - "activation_energy_abs_error": 0.5859556422801688, - "enthalpy_of_reaction_pred": 26.46107804120402, - "enthalpy_of_reaction_ref": 28.365938544884557, - "enthalpy_of_reaction_abs_error": 1.9048605036805384 - }, - "002708": { - "activation_energy_pred": 37.84497161550098, - "activation_energy_ref": 48.191855488257715, - "activation_energy_abs_error": 10.346883872756734, - "enthalpy_of_reaction_pred": -46.10983599093743, - "enthalpy_of_reaction_ref": -41.58010792994173, - "enthalpy_of_reaction_abs_error": 4.529728060995694 - }, - "007874": { - "activation_energy_pred": 57.189708668593084, - "activation_energy_ref": 60.870411984971724, - "activation_energy_abs_error": 3.68070331637864, - "enthalpy_of_reaction_pred": 18.601574861299014, - "enthalpy_of_reaction_ref": 19.72577026273939, - "enthalpy_of_reaction_abs_error": 1.1241954014403746 - }, - "008000": { - "activation_energy_pred": 62.54948447609786, - "activation_energy_ref": 64.12831731018377, - "activation_energy_abs_error": 1.5788328340859152, - "enthalpy_of_reaction_pred": -10.978532378794625, - "enthalpy_of_reaction_ref": -9.179815554205561, - "enthalpy_of_reaction_abs_error": 1.7987168245890643 - }, - "011911": { - "activation_energy_pred": 68.1795010806236, - "activation_energy_ref": 69.46148637498845, - "activation_energy_abs_error": 1.2819852943648584, - "enthalpy_of_reaction_pred": 65.44331301082275, - "enthalpy_of_reaction_ref": 62.5371766728058, - "enthalpy_of_reaction_abs_error": 2.9061363380169496 - }, - "007048": { - "activation_energy_pred": 62.470664243621286, - "activation_energy_ref": 63.758224095829064, - "activation_energy_abs_error": 1.287559852207778, - "enthalpy_of_reaction_pred": 4.796774147049291, - "enthalpy_of_reaction_ref": 2.942541477154009, - "enthalpy_of_reaction_abs_error": 1.854232669895282 - }, - "003275": { - "activation_energy_pred": 129.5917222025746, - "activation_energy_ref": 133.3365689831262, - "activation_energy_abs_error": 3.7448467805515975, - "enthalpy_of_reaction_pred": 96.20572373783216, - "enthalpy_of_reaction_ref": 100.99802510617883, - "enthalpy_of_reaction_abs_error": 4.792301368346671 - }, - "006707": { - "activation_energy_pred": 78.23471073625842, - "activation_energy_ref": 80.02973047023988, - "activation_energy_abs_error": 1.7950197339814622, - "enthalpy_of_reaction_pred": 32.0010143800464, - "enthalpy_of_reaction_ref": 35.435449102311395, - "enthalpy_of_reaction_abs_error": 3.434434722264996 - }, - "010662": { - "activation_energy_pred": 108.90704119764268, - "activation_energy_ref": 113.72104108677013, - "activation_energy_abs_error": 4.8139998891274445, - "enthalpy_of_reaction_pred": 29.749007738224464, - "enthalpy_of_reaction_ref": 28.547823853587033, - "enthalpy_of_reaction_abs_error": 1.2011838846374303 - }, - "004050": { - "activation_energy_pred": 90.38428656879114, - "activation_energy_ref": 93.729481854185, - "activation_energy_abs_error": 3.3451952853938565, - "enthalpy_of_reaction_pred": 63.596667564532254, - "enthalpy_of_reaction_ref": 63.36235047149239, - "enthalpy_of_reaction_abs_error": 0.2343170930398628 - }, - "005182": { - "activation_energy_pred": 50.962910304020625, - "activation_energy_ref": 50.773875403770944, - "activation_energy_abs_error": 0.1890349002496805, - "enthalpy_of_reaction_pred": 0.9796228891646024, - "enthalpy_of_reaction_ref": 0.7062082978955004, - "enthalpy_of_reaction_abs_error": 0.27341459126910195 - }, - "001522": { - "activation_energy_pred": 66.09639493696159, - "activation_energy_ref": 67.32274534809403, - "activation_energy_abs_error": 1.2263504111324437, - "enthalpy_of_reaction_pred": 61.94144268281525, - "enthalpy_of_reaction_ref": 61.91443020669976, - "enthalpy_of_reaction_abs_error": 0.027012476115487516 - }, - "004262": { - "activation_energy_pred": 41.14416134575731, - "activation_energy_ref": 41.87877067667432, - "activation_energy_abs_error": 0.7346093309170101, - "enthalpy_of_reaction_pred": 24.59191252849996, - "enthalpy_of_reaction_ref": 24.581002464459743, - "enthalpy_of_reaction_abs_error": 0.010910064040217549 - }, - "001710": { - "activation_energy_pred": 53.42885757680051, - "activation_energy_ref": 55.518108588206815, - "activation_energy_abs_error": 2.0892510114063043, - "enthalpy_of_reaction_pred": 46.27873648906825, - "enthalpy_of_reaction_ref": 50.17710757793975, - "enthalpy_of_reaction_abs_error": 3.8983710888714995 - }, - "002195": { - "activation_energy_pred": 108.60302030097228, - "activation_energy_ref": 112.18179416327621, - "activation_energy_abs_error": 3.578773862303933, - "enthalpy_of_reaction_pred": -7.105080954905134, - "enthalpy_of_reaction_ref": -2.5689517174614593, - "enthalpy_of_reaction_abs_error": 4.536129237443674 - }, - "003047": { - "activation_energy_pred": 84.40520893479697, - "activation_energy_ref": 85.06334516016068, - "activation_energy_abs_error": 0.6581362253637053, - "enthalpy_of_reaction_pred": 17.453051473974483, - "enthalpy_of_reaction_ref": 17.236794248397928, - "enthalpy_of_reaction_abs_error": 0.21625722557655536 - }, - "011582": { - "activation_energy_pred": 101.8357403423579, - "activation_energy_ref": 104.2898749904125, - "activation_energy_abs_error": 2.4541346480546053, - "enthalpy_of_reaction_pred": 73.10013559294748, - "enthalpy_of_reaction_ref": 73.85769076971337, - "enthalpy_of_reaction_abs_error": 0.7575551767658908 - }, - "006535": { - "activation_energy_pred": 74.38377937878249, - "activation_energy_ref": 73.79230917946552, - "activation_energy_abs_error": 0.5914701993169729, - "enthalpy_of_reaction_pred": 14.142601710540475, - "enthalpy_of_reaction_ref": 22.466062745515956, - "enthalpy_of_reaction_abs_error": 8.32346103497548 - }, - "010450": { - "activation_energy_pred": 104.4705881132686, - "activation_energy_ref": 106.46400962112239, - "activation_energy_abs_error": 1.9934215078537818, - "enthalpy_of_reaction_pred": 70.05992662650533, - "enthalpy_of_reaction_ref": 71.87713144664303, - "enthalpy_of_reaction_abs_error": 1.8172048201377038 - }, - "004606": { - "activation_energy_pred": 46.03101575846085, - "activation_energy_ref": 48.163573198078666, - "activation_energy_abs_error": 2.1325574396178126, - "enthalpy_of_reaction_pred": -4.413933017931413, - "enthalpy_of_reaction_ref": -4.462731879903004, - "enthalpy_of_reaction_abs_error": 0.04879886197159067 - }, - "001374": { - "activation_energy_pred": 87.78321889750077, - "activation_energy_ref": 91.06978028465528, - "activation_energy_abs_error": 3.2865613871545065, - "enthalpy_of_reaction_pred": 10.26915028662188, - "enthalpy_of_reaction_ref": 11.844426883151755, - "enthalpy_of_reaction_abs_error": 1.575276596529875 - }, - "003423": { - "activation_energy_pred": 42.02244393606088, - "activation_energy_ref": 44.1455816134694, - "activation_energy_abs_error": 2.123137677408522, - "enthalpy_of_reaction_pred": 20.33561997549259, - "enthalpy_of_reaction_ref": 21.49236342110089, - "enthalpy_of_reaction_abs_error": 1.1567434456082992 - }, - "010808": { - "activation_energy_pred": 83.96606763964519, - "activation_energy_ref": 83.84013069595676, - "activation_energy_abs_error": 0.1259369436884299, - "enthalpy_of_reaction_pred": 56.95324797122157, - "enthalpy_of_reaction_ref": 53.842094599298434, - "enthalpy_of_reaction_abs_error": 3.1111533719231375 - }, - "009119": { - "activation_energy_pred": 69.09156377054751, - "activation_energy_ref": 69.18575577289448, - "activation_energy_abs_error": 0.094192002346972, - "enthalpy_of_reaction_pred": 15.876646824704949, - "enthalpy_of_reaction_ref": 17.458042220852803, - "enthalpy_of_reaction_abs_error": 1.5813953961478546 - }, - "007083": { - "activation_energy_pred": 87.19769717063173, - "activation_energy_ref": 78.62421315256506, - "activation_energy_abs_error": 8.573484018066665, - "enthalpy_of_reaction_pred": 27.316840565064922, - "enthalpy_of_reaction_ref": 26.31324688499444, - "enthalpy_of_reaction_abs_error": 1.0035936800704803 - }, - "010034": { - "activation_energy_pred": 142.39437996124616, - "activation_energy_ref": 146.57993588093086, - "activation_energy_abs_error": 4.1855559196847025, - "enthalpy_of_reaction_pred": 119.73919314469094, - "enthalpy_of_reaction_ref": 97.25458534725476, - "enthalpy_of_reaction_abs_error": 22.484607797436183 - }, - "009925": { - "activation_energy_pred": 92.82771377512836, - "activation_energy_ref": 94.85207731137052, - "activation_energy_abs_error": 2.024363536242163, - "enthalpy_of_reaction_pred": 12.63375726051163, - "enthalpy_of_reaction_ref": 12.530417265807046, - "enthalpy_of_reaction_abs_error": 0.10333999470458366 - }, - "006151": { - "activation_energy_pred": 95.77784247591626, - "activation_energy_ref": 101.37986799573991, - "activation_energy_abs_error": 5.6020255198236555, - "enthalpy_of_reaction_pred": 22.09218515609973, - "enthalpy_of_reaction_ref": 23.503449698386248, - "enthalpy_of_reaction_abs_error": 1.411264542286517 - }, - "003611": { - "activation_energy_pred": 72.7848546630994, - "activation_energy_ref": 77.4060380285373, - "activation_energy_abs_error": 4.621183365437901, - "enthalpy_of_reaction_pred": 25.661615683377022, - "enthalpy_of_reaction_ref": 19.04601889278274, - "enthalpy_of_reaction_abs_error": 6.615596790594282 - }, - "010206": { - "activation_energy_pred": 51.661032362957485, - "activation_energy_ref": 49.975562084349804, - "activation_energy_abs_error": 1.6854702786076814, - "enthalpy_of_reaction_pred": 34.68090228375513, - "enthalpy_of_reaction_ref": 34.49283816482057, - "enthalpy_of_reaction_abs_error": 0.18806411893456243 - }, - "006363": { - "activation_energy_pred": 103.14190419460647, - "activation_energy_ref": 101.66533296374837, - "activation_energy_abs_error": 1.4765712308580987, - "enthalpy_of_reaction_pred": 22.677706882968778, - "enthalpy_of_reaction_ref": 22.41130231754505, - "enthalpy_of_reaction_abs_error": 0.26640456542372704 - }, - "004434": { - "activation_energy_pred": 84.96821059525246, - "activation_energy_ref": 87.71017023568857, - "activation_energy_abs_error": 2.7419596404361073, - "enthalpy_of_reaction_pred": 71.76019164107856, - "enthalpy_of_reaction_ref": 78.51327180341468, - "enthalpy_of_reaction_abs_error": 6.7530801623361185 - }, - "001146": { - "activation_energy_pred": 53.83421877230285, - "activation_energy_ref": 56.46179206477245, - "activation_energy_abs_error": 2.627573292469606, - "enthalpy_of_reaction_pred": 27.36188069792115, - "enthalpy_of_reaction_ref": 28.815863574360264, - "enthalpy_of_reaction_abs_error": 1.4539828764391132 - }, - "000094": { - "activation_energy_pred": 72.06421253771987, - "activation_energy_ref": 73.09938575862907, - "activation_energy_abs_error": 1.0351732209092006, - "enthalpy_of_reaction_pred": 43.12592719052918, - "enthalpy_of_reaction_ref": 43.22677901212592, - "enthalpy_of_reaction_abs_error": 0.10085182159673423 - }, - "005720": { - "activation_energy_pred": 75.55482283249148, - "activation_energy_ref": 77.64888594317017, - "activation_energy_abs_error": 2.0940631106786896, - "enthalpy_of_reaction_pred": 39.365076098707505, - "enthalpy_of_reaction_ref": 31.134073308319785, - "enthalpy_of_reaction_abs_error": 8.23100279038772 - }, - "001380": { - "activation_energy_pred": 117.71238716706284, - "activation_energy_ref": 120.86430333193857, - "activation_energy_abs_error": 3.151916164875729, - "enthalpy_of_reaction_pred": 6.778539991821162, - "enthalpy_of_reaction_ref": 9.140485018870095, - "enthalpy_of_reaction_abs_error": 2.3619450270489324 - }, - "000252": { - "activation_energy_pred": 69.17038400302408, - "activation_energy_ref": 71.0745809325017, - "activation_energy_abs_error": 1.9041969294776209, - "enthalpy_of_reaction_pred": 55.86102474996005, - "enthalpy_of_reaction_ref": 51.975711499428144, - "enthalpy_of_reaction_abs_error": 3.885313250531908 - }, - "002505": { - "activation_energy_pred": 71.83901187355514, - "activation_energy_ref": 74.38104413132532, - "activation_energy_abs_error": 2.542032257770188, - "enthalpy_of_reaction_pred": 55.68086421859334, - "enthalpy_of_reaction_ref": 50.572772053448716, - "enthalpy_of_reaction_abs_error": 5.108092165144626 - }, - "006999": { - "activation_energy_pred": 65.46583307720721, - "activation_energy_ref": 62.432008787145605, - "activation_energy_abs_error": 3.0338242900616024, - "enthalpy_of_reaction_pred": 50.06210764727439, - "enthalpy_of_reaction_ref": 48.73313660669373, - "enthalpy_of_reaction_abs_error": 1.3289710405806545 - }, - "007077": { - "activation_energy_pred": 71.34357041234034, - "activation_energy_ref": 73.77007539011538, - "activation_energy_abs_error": 2.426504977775039, - "enthalpy_of_reaction_pred": -8.962986434373306, - "enthalpy_of_reaction_ref": -7.7208181161258835, - "enthalpy_of_reaction_abs_error": 1.2421683182474226 - }, - "008803": { - "activation_energy_pred": 87.67061856543296, - "activation_energy_ref": 90.62741247707163, - "activation_energy_abs_error": 2.9567939116386697, - "enthalpy_of_reaction_pred": 77.80682947431342, - "enthalpy_of_reaction_ref": 78.16856335444027, - "enthalpy_of_reaction_abs_error": 0.3617338801268488 - }, - "011112": { - "activation_energy_pred": 47.47230000921991, - "activation_energy_ref": 57.20814220502507, - "activation_energy_abs_error": 9.735842195805162, - "enthalpy_of_reaction_pred": -12.397296563140117, - "enthalpy_of_reaction_ref": -6.160884715995053, - "enthalpy_of_reaction_abs_error": 6.236411847145064 - }, - "002737": { - "activation_energy_pred": 83.67330677621067, - "activation_energy_ref": 85.07751752380864, - "activation_energy_abs_error": 1.404210747597972, - "enthalpy_of_reaction_pred": 74.55267987688421, - "enthalpy_of_reaction_ref": 64.98961588667589, - "enthalpy_of_reaction_abs_error": 9.56306399020832 - }, - "007245": { - "activation_energy_pred": 72.55965399890556, - "activation_energy_ref": 73.10253253029077, - "activation_energy_abs_error": 0.5428785313852131, - "enthalpy_of_reaction_pred": 74.9918211720651, - "enthalpy_of_reaction_ref": 69.61194839485688, - "enthalpy_of_reaction_abs_error": 5.37987277720822 - }, - "006397": { - "activation_energy_pred": 100.05665509533719, - "activation_energy_ref": 115.60431454479112, - "activation_energy_abs_error": 15.547659449453931, - "enthalpy_of_reaction_pred": 81.52264043327887, - "enthalpy_of_reaction_ref": 83.45238018140662, - "enthalpy_of_reaction_abs_error": 1.9297397481277585 - }, - "011320": { - "activation_energy_pred": 61.07442012571846, - "activation_energy_ref": 64.46748660775484, - "activation_energy_abs_error": 3.3930664820363745, - "enthalpy_of_reaction_pred": 21.225162599002942, - "enthalpy_of_reaction_ref": 22.49100568148424, - "enthalpy_of_reaction_abs_error": 1.2658430824812967 - }, - "005512": { - "activation_energy_pred": 92.15211178260506, - "activation_energy_ref": 96.56063350121258, - "activation_energy_abs_error": 4.408521718607517, - "enthalpy_of_reaction_pred": 3.4906102947716136, - "enthalpy_of_reaction_ref": 4.354058600903954, - "enthalpy_of_reaction_abs_error": 0.8634483061323408 - }, - "000060": { - "activation_energy_pred": 61.13072029175237, - "activation_energy_ref": 63.69373902841471, - "activation_energy_abs_error": 2.563018736662343, - "enthalpy_of_reaction_pred": 9.784968858613865, - "enthalpy_of_reaction_ref": 10.638340603240067, - "enthalpy_of_reaction_abs_error": 0.8533717446262017 - }, - "002353": { - "activation_energy_pred": 59.38541514435201, - "activation_energy_ref": 62.27424293369404, - "activation_energy_abs_error": 2.888827789342031, - "enthalpy_of_reaction_pred": 42.38276499873609, - "enthalpy_of_reaction_ref": 43.721515934710624, - "enthalpy_of_reaction_abs_error": 1.3387509359745309 - }, - "008669": { - "activation_energy_pred": 112.05985049615265, - "activation_energy_ref": 115.57933333082474, - "activation_energy_abs_error": 3.5194828346720897, - "enthalpy_of_reaction_pred": 20.628380838927114, - "enthalpy_of_reaction_ref": 20.98931325331796, - "enthalpy_of_reaction_abs_error": 0.3609324143908452 - }, - "003281": { - "activation_energy_pred": 76.00522416085005, - "activation_energy_ref": 88.03879919424071, - "activation_energy_abs_error": 12.033575033390662, - "enthalpy_of_reaction_pred": -12.645017293747514, - "enthalpy_of_reaction_ref": -11.37910848215688, - "enthalpy_of_reaction_abs_error": 1.2659088115906343 - }, - "011744": { - "activation_energy_pred": 76.00522416087915, - "activation_energy_ref": 90.52668045571772, - "activation_energy_abs_error": 14.521456294838572, - "enthalpy_of_reaction_pred": -8.64770550452522, - "enthalpy_of_reaction_ref": -8.826116589043522, - "enthalpy_of_reaction_abs_error": 0.17841108451830223 - }, - "010696": { - "activation_energy_pred": 158.4511873172887, - "activation_energy_ref": 160.30221956039895, - "activation_energy_abs_error": 1.8510322431102395, - "enthalpy_of_reaction_pred": 141.98901876571472, - "enthalpy_of_reaction_ref": 139.33993847301463, - "enthalpy_of_reaction_abs_error": 2.6490802927000914 - }, - "007621": { - "activation_energy_pred": 106.67755462223431, - "activation_energy_ref": 110.7130804315675, - "activation_energy_abs_error": 4.035525809333194, - "enthalpy_of_reaction_pred": 63.731787963042734, - "enthalpy_of_reaction_ref": 59.452038253686624, - "enthalpy_of_reaction_abs_error": 4.2797497093561105 - }, - "005176": { - "activation_energy_pred": 92.48991277886671, - "activation_energy_ref": 94.63721468680887, - "activation_energy_abs_error": 2.1473019079421647, - "enthalpy_of_reaction_pred": 70.57788815410458, - "enthalpy_of_reaction_ref": 69.9125148798048, - "enthalpy_of_reaction_abs_error": 0.6653732742997818 - }, - "004898": { - "activation_energy_pred": 65.44331301082275, - "activation_energy_ref": 71.57834872012609, - "activation_energy_abs_error": 6.135035709303338, - "enthalpy_of_reaction_pred": 51.87497299394454, - "enthalpy_of_reaction_ref": 51.62019821617287, - "enthalpy_of_reaction_abs_error": 0.25477477777167223 - }, - "000404": { - "activation_energy_pred": 51.976313292834675, - "activation_energy_ref": 52.72707029461162, - "activation_energy_abs_error": 0.7507570017769467, - "enthalpy_of_reaction_pred": 4.909374479146209, - "enthalpy_of_reaction_ref": 4.79656113483361, - "enthalpy_of_reaction_abs_error": 0.11281334431259893 - }, - "004296": { - "activation_energy_pred": 56.705527240614174, - "activation_energy_ref": 57.771484547673026, - "activation_energy_abs_error": 1.0659573070588522, - "enthalpy_of_reaction_pred": 27.519521162845194, - "enthalpy_of_reaction_ref": 28.585444802214624, - "enthalpy_of_reaction_abs_error": 1.06592363936943 - }, - "005344": { - "activation_energy_pred": 104.45932808009093, - "activation_energy_ref": 109.95504217481357, - "activation_energy_abs_error": 5.4957140947226435, - "enthalpy_of_reaction_pred": 8.129743976925965, - "enthalpy_of_reaction_ref": 8.275247816549381, - "enthalpy_of_reaction_abs_error": 0.14550383962341584 - }, - "000636": { - "activation_energy_pred": 98.53655061210156, - "activation_energy_ref": 111.43958445591852, - "activation_energy_abs_error": 12.903033843816957, - "enthalpy_of_reaction_pred": 80.73443810865865, - "enthalpy_of_reaction_ref": 76.94845568953315, - "enthalpy_of_reaction_abs_error": 3.785982419125503 - }, - "009589": { - "activation_energy_pred": 75.4197024340101, - "activation_energy_ref": 78.32224807463353, - "activation_energy_abs_error": 2.90254564062343, - "enthalpy_of_reaction_pred": 2.950128700758796, - "enthalpy_of_reaction_ref": 4.562705242424272, - "enthalpy_of_reaction_abs_error": 1.6125765416654758 - }, - "002161": { - "activation_energy_pred": 83.0990450825775, - "activation_energy_ref": 86.9852290864219, - "activation_energy_abs_error": 3.8861840038443916, - "enthalpy_of_reaction_pred": 11.169952943368116, - "enthalpy_of_reaction_ref": 11.332780965341954, - "enthalpy_of_reaction_abs_error": 0.16282802197383717 - }, - "011576": { - "activation_energy_pred": 63.461547166021774, - "activation_energy_ref": 66.47793018983793, - "activation_energy_abs_error": 3.016383023816161, - "enthalpy_of_reaction_pred": 29.884128136734944, - "enthalpy_of_reaction_ref": 31.471369803941343, - "enthalpy_of_reaction_abs_error": 1.5872416672063991 - }, - "007413": { - "activation_energy_pred": 69.22668416902889, - "activation_energy_ref": 96.83168859314173, - "activation_energy_abs_error": 27.60500442411285, - "enthalpy_of_reaction_pred": 27.406920830748277, - "enthalpy_of_reaction_ref": 27.802725908491993, - "enthalpy_of_reaction_abs_error": 0.39580507774371654 - }, - "008007": { - "activation_energy_pred": 86.12799401578377, - "activation_energy_ref": 90.08880655700341, - "activation_energy_abs_error": 3.9608125412196387, - "enthalpy_of_reaction_pred": 33.13827773416415, - "enthalpy_of_reaction_ref": 27.244411861844128, - "enthalpy_of_reaction_abs_error": 5.893865872320021 - }, - "007873": { - "activation_energy_pred": 56.930727904778905, - "activation_energy_ref": 61.35012306828867, - "activation_energy_abs_error": 4.419395163509762, - "enthalpy_of_reaction_pred": 22.587626617285423, - "enthalpy_of_reaction_ref": 20.876061728107743, - "enthalpy_of_reaction_abs_error": 1.71156488917768 - }, - "011916": { - "activation_energy_pred": 70.28512729069917, - "activation_energy_ref": 72.05102090441505, - "activation_energy_abs_error": 1.765893613715889, - "enthalpy_of_reaction_pred": 65.56717337612645, - "enthalpy_of_reaction_ref": 66.80390365389758, - "enthalpy_of_reaction_abs_error": 1.2367302777711302 - }, - "005718": { - "activation_energy_pred": 69.11408383696107, - "activation_energy_ref": 70.81104616483208, - "activation_energy_abs_error": 1.696962327871006, - "enthalpy_of_reaction_pred": 21.07878216728568, - "enthalpy_of_reaction_ref": 21.1461141226755, - "enthalpy_of_reaction_abs_error": 0.06733195538981818 - }, - "000864": { - "activation_energy_pred": 68.64116244215984, - "activation_energy_ref": 68.4376967989374, - "activation_energy_abs_error": 0.20346564322244376, - "enthalpy_of_reaction_pred": 52.843335849931464, - "enthalpy_of_reaction_ref": 50.90635005349759, - "enthalpy_of_reaction_abs_error": 1.9369857964338735 - }, - "000058": { - "activation_energy_pred": 101.8357403423579, - "activation_energy_ref": 105.75840492462157, - "activation_energy_abs_error": 3.9226645822636783, - "enthalpy_of_reaction_pred": 55.838504683517385, - "enthalpy_of_reaction_ref": 59.130622892815154, - "enthalpy_of_reaction_abs_error": 3.2921182092977688 - }, - "008235": { - "activation_energy_pred": 92.6250331774063, - "activation_energy_ref": 92.52767023135675, - "activation_energy_abs_error": 0.0973629460495431, - "enthalpy_of_reaction_pred": 16.236967887409264, - "enthalpy_of_reaction_ref": 17.272252485650824, - "enthalpy_of_reaction_abs_error": 1.0352845982415602 - }, - "011318": { - "activation_energy_pred": 84.50654923368711, - "activation_energy_ref": 86.24952081617084, - "activation_energy_abs_error": 1.742971582483733, - "enthalpy_of_reaction_pred": 20.628380838927114, - "enthalpy_of_reaction_ref": 22.07896032280405, - "enthalpy_of_reaction_abs_error": 1.4505794838769361 - }, - "005972": { - "activation_energy_pred": 112.81427272115252, - "activation_energy_ref": 116.61576791256084, - "activation_energy_abs_error": 3.8014951914083213, - "enthalpy_of_reaction_pred": 44.45461110919132, - "enthalpy_of_reaction_ref": 45.1443784920848, - "enthalpy_of_reaction_abs_error": 0.6897673828934785 - }, - "009783": { - "activation_energy_pred": 67.70657968582236, - "activation_energy_ref": 94.25445870828116, - "activation_energy_abs_error": 26.5478790224588, - "enthalpy_of_reaction_pred": -4.357632851897506, - "enthalpy_of_reaction_ref": -3.773988299566554, - "enthalpy_of_reaction_abs_error": 0.5836445523309521 - }, - "008651": { - "activation_energy_pred": 84.06740793850622, - "activation_energy_ref": 85.13220923952758, - "activation_energy_abs_error": 1.0648013010213617, - "enthalpy_of_reaction_pred": -9.886309157533105, - "enthalpy_of_reaction_ref": -9.200810200709384, - "enthalpy_of_reaction_abs_error": 0.6854989568237215 - }, - "007619": { - "activation_energy_pred": 79.76607525267173, - "activation_energy_ref": 82.94271951529663, - "activation_energy_abs_error": 3.1766442626249045, - "enthalpy_of_reaction_pred": 19.997818979230942, - "enthalpy_of_reaction_ref": 21.601309164747363, - "enthalpy_of_reaction_abs_error": 1.6034901855164208 - }, - "002159": { - "activation_energy_pred": 79.51835452209343, - "activation_energy_ref": 81.09142958652228, - "activation_energy_abs_error": 1.5730750644288491, - "enthalpy_of_reaction_pred": 72.49209379966487, - "enthalpy_of_reaction_ref": 74.25762130538351, - "enthalpy_of_reaction_abs_error": 1.7655275057186373 - }, - "008463": { - "activation_energy_pred": 91.25130912588793, - "activation_energy_ref": 92.03008560807211, - "activation_energy_abs_error": 0.7787764821841847, - "enthalpy_of_reaction_pred": 45.19777330098441, - "enthalpy_of_reaction_ref": 48.38147710991325, - "enthalpy_of_reaction_abs_error": 3.18370380892884 - }, - "002965": { - "activation_energy_pred": 74.23739894706523, - "activation_energy_ref": 72.41902670860873, - "activation_energy_abs_error": 1.8183722384565044, - "enthalpy_of_reaction_pred": 68.32588151231175, - "enthalpy_of_reaction_ref": 62.80715345250792, - "enthalpy_of_reaction_abs_error": 5.518728059803834 - }, - "004068": { - "activation_energy_pred": 99.8089343647298, - "activation_energy_ref": 103.87356733658817, - "activation_energy_abs_error": 4.064632971858373, - "enthalpy_of_reaction_pred": 7.8820232463185675, - "enthalpy_of_reaction_ref": 8.436984487023437, - "enthalpy_of_reaction_abs_error": 0.5549612407048699 - }, - "004854": { - "activation_energy_pred": 61.4797813212499, - "activation_energy_ref": 64.24007517466089, - "activation_energy_abs_error": 2.7602938534109853, - "enthalpy_of_reaction_pred": 51.435831698792754, - "enthalpy_of_reaction_ref": 51.60547031840542, - "enthalpy_of_reaction_abs_error": 0.16963861961266957 - }, - "005986": { - "activation_energy_pred": 80.71191804224509, - "activation_energy_ref": 81.70688495755894, - "activation_energy_abs_error": 0.994966915313853, - "enthalpy_of_reaction_pred": 62.7071249410219, - "enthalpy_of_reaction_ref": 62.80699061381165, - "enthalpy_of_reaction_abs_error": 0.0998656727897469 - }, - "009777": { - "activation_energy_pred": 123.59012450216687, - "activation_energy_ref": 123.70705122809159, - "activation_energy_abs_error": 0.11692672592471354, - "enthalpy_of_reaction_pred": 33.543638929666486, - "enthalpy_of_reaction_ref": 30.63814054094837, - "enthalpy_of_reaction_abs_error": 2.905498388718115 - }, - "011788": { - "activation_energy_pred": 88.63898142141989, - "activation_energy_ref": 95.90664352779277, - "activation_energy_abs_error": 7.267662106372882, - "enthalpy_of_reaction_pred": 20.5157805068593, - "enthalpy_of_reaction_ref": 20.453678402205696, - "enthalpy_of_reaction_abs_error": 0.06210210465360433 - }, - "009545": { - "activation_energy_pred": 64.20470935781486, - "activation_energy_ref": 63.881480945507064, - "activation_energy_abs_error": 0.32322841230779886, - "enthalpy_of_reaction_pred": 38.194032644998515, - "enthalpy_of_reaction_ref": 35.54574192041764, - "enthalpy_of_reaction_abs_error": 2.6482907245808747 - }, - "008497": { - "activation_energy_pred": 136.76436335674953, - "activation_energy_ref": 137.6634512793098, - "activation_energy_abs_error": 0.8990879225602839, - "enthalpy_of_reaction_pred": 37.13558952335734, - "enthalpy_of_reaction_ref": 38.27556346679921, - "enthalpy_of_reaction_abs_error": 1.1399739434418734 - }, - "002991": { - "activation_energy_pred": 93.49205573447398, - "activation_energy_ref": 95.36694931800594, - "activation_energy_abs_error": 1.8748935835319571, - "enthalpy_of_reaction_pred": 86.83737610795652, - "enthalpy_of_reaction_ref": 90.38222420323291, - "enthalpy_of_reaction_abs_error": 3.544848095276393 - }, - "003843": { - "activation_energy_pred": 105.75423189910362, - "activation_energy_ref": 108.19365182277397, - "activation_energy_abs_error": 2.439419923670357, - "enthalpy_of_reaction_pred": 21.14634236652637, - "enthalpy_of_reaction_ref": 24.263595069147414, - "enthalpy_of_reaction_abs_error": 3.1172527026210446 - }, - "010468": { - "activation_energy_pred": 78.68511206461699, - "activation_energy_ref": 78.31218282302143, - "activation_energy_abs_error": 0.37292924159555696, - "enthalpy_of_reaction_pred": 21.01122196801589, - "enthalpy_of_reaction_ref": 19.98251738617546, - "enthalpy_of_reaction_abs_error": 1.0287045818404295 - }, - "005388": { - "activation_energy_pred": 81.17357940381044, - "activation_energy_ref": 86.07896926949616, - "activation_energy_abs_error": 4.90538986568572, - "enthalpy_of_reaction_pred": 16.045547322864877, - "enthalpy_of_reaction_ref": 18.861033436463913, - "enthalpy_of_reaction_abs_error": 2.815486113599036 - }, - "001728": { - "activation_energy_pred": 88.256140292302, - "activation_energy_ref": 88.69363724670256, - "activation_energy_abs_error": 0.437496954400558, - "enthalpy_of_reaction_pred": 18.061093267286196, - "enthalpy_of_reaction_ref": 17.86466037578066, - "enthalpy_of_reaction_abs_error": 0.19643289150553755 - }, - "010830": { - "activation_energy_pred": 113.59121501256595, - "activation_energy_ref": 112.97984449344222, - "activation_energy_abs_error": 0.6113705191237386, - "enthalpy_of_reaction_pred": 38.77955437183846, - "enthalpy_of_reaction_ref": 35.96757485778653, - "enthalpy_of_reaction_abs_error": 2.8119795140519273 - }, - "007887": { - "activation_energy_pred": 33.32969829867943, - "activation_energy_ref": 40.71086094217026, - "activation_energy_abs_error": 7.381162643490825, - "enthalpy_of_reaction_pred": -21.439103229989996, - "enthalpy_of_reaction_ref": -17.152369754301617, - "enthalpy_of_reaction_abs_error": 4.286733475688379 - }, - "006955": { - "activation_energy_pred": 107.26307634910336, - "activation_energy_ref": 107.73509056898183, - "activation_energy_abs_error": 0.47201421987847425, - "enthalpy_of_reaction_pred": 37.29322998825228, - "enthalpy_of_reaction_ref": 35.73588311995263, - "enthalpy_of_reaction_abs_error": 1.5573468682996463 - }, - "009121": { - "activation_energy_pred": 114.04161634095362, - "activation_energy_ref": 119.3952947962971, - "activation_energy_abs_error": 5.35367845534347, - "enthalpy_of_reaction_pred": 67.47011898845085, - "enthalpy_of_reaction_ref": 64.61578478678712, - "enthalpy_of_reaction_abs_error": 2.8543342016637325 - }, - "006169": { - "activation_energy_pred": 68.33714154554764, - "activation_energy_ref": 69.70871518409695, - "activation_energy_abs_error": 1.3715736385493074, - "enthalpy_of_reaction_pred": 66.04009477089858, - "enthalpy_of_reaction_ref": 68.7627196489484, - "enthalpy_of_reaction_abs_error": 2.722624878049828 - }, - "001942": { - "activation_energy_pred": 70.6904884862306, - "activation_energy_ref": 71.84782763384283, - "activation_energy_abs_error": 1.1573391476122197, - "enthalpy_of_reaction_pred": 72.85241486236919, - "enthalpy_of_reaction_ref": 68.22860443746322, - "enthalpy_of_reaction_abs_error": 4.623810424905969 - }, - "000890": { - "activation_energy_pred": 91.36390945798485, - "activation_energy_ref": 93.64714728036779, - "activation_energy_abs_error": 2.2832378223829437, - "enthalpy_of_reaction_pred": 83.58322651055641, - "enthalpy_of_reaction_ref": 87.11664412368555, - "enthalpy_of_reaction_abs_error": 3.5334176131291315 - }, - "003629": { - "activation_energy_pred": 77.02988718289998, - "activation_energy_ref": 95.97021224317723, - "activation_energy_abs_error": 18.940325060277246, - "enthalpy_of_reaction_pred": 13.230539020587457, - "enthalpy_of_reaction_ref": 13.038716424664017, - "enthalpy_of_reaction_abs_error": 0.19182259592344053 - }, - "009313": { - "activation_energy_pred": 92.94031410722528, - "activation_energy_ref": 95.58439081822871, - "activation_energy_abs_error": 2.6440767110034358, - "enthalpy_of_reaction_pred": 4.436453084344976, - "enthalpy_of_reaction_ref": 5.0038126345025375, - "enthalpy_of_reaction_abs_error": 0.5673595501575619 - }, - "007289": { - "activation_energy_pred": 82.82880428555654, - "activation_energy_ref": 82.85541996118263, - "activation_energy_abs_error": 0.026615675626089796, - "enthalpy_of_reaction_pred": 37.923791847977554, - "enthalpy_of_reaction_ref": 38.67139523624792, - "enthalpy_of_reaction_abs_error": 0.7476033882703632 - }, - "004291": { - "activation_energy_pred": 123.27484357231879, - "activation_energy_ref": 136.60953271543258, - "activation_energy_abs_error": 13.334689143113792, - "enthalpy_of_reaction_pred": 80.62183777656173, - "enthalpy_of_reaction_ref": 76.28562573948875, - "enthalpy_of_reaction_abs_error": 4.336212037072983 - }, - "005343": { - "activation_energy_pred": 96.83628559755743, - "activation_energy_ref": 101.08408143860288, - "activation_energy_abs_error": 4.247795841045445, - "enthalpy_of_reaction_pred": 27.418180863955058, - "enthalpy_of_reaction_ref": 26.911049285699846, - "enthalpy_of_reaction_abs_error": 0.5071315782552119 - }, - "000631": { - "activation_energy_pred": 79.23685369183659, - "activation_energy_ref": 76.22104252953432, - "activation_energy_abs_error": 3.0158111623022705, - "enthalpy_of_reaction_pred": -1.508844450028846, - "enthalpy_of_reaction_ref": -2.102815922582522, - "enthalpy_of_reaction_abs_error": 0.593971472553676 - }, - "002166": { - "activation_energy_pred": 50.28730831149733, - "activation_energy_ref": 50.9498968248663, - "activation_energy_abs_error": 0.6625885133689735, - "enthalpy_of_reaction_pred": 5.967817600787384, - "enthalpy_of_reaction_ref": 7.333652816887479, - "enthalpy_of_reaction_abs_error": 1.3658352161000948 - }, - "011571": { - "activation_energy_pred": 47.2921394778532, - "activation_energy_ref": 47.91495069046505, - "activation_energy_abs_error": 0.6228112126118504, - "enthalpy_of_reaction_pred": 12.521156928414712, - "enthalpy_of_reaction_ref": 13.233912652096478, - "enthalpy_of_reaction_abs_error": 0.7127557236817665 - }, - "003888": { - "activation_energy_pred": 73.30281619069865, - "activation_energy_ref": 74.51072040264262, - "activation_energy_abs_error": 1.2079042119439691, - "enthalpy_of_reaction_pred": 9.706148626166396, - "enthalpy_of_reaction_ref": 11.26902111058007, - "enthalpy_of_reaction_abs_error": 1.562872484413674 - }, - "007414": { - "activation_energy_pred": 94.61805905535584, - "activation_energy_ref": 101.75667098039412, - "activation_energy_abs_error": 7.138611925038276, - "enthalpy_of_reaction_pred": 16.191927754553035, - "enthalpy_of_reaction_ref": 17.350201772438595, - "enthalpy_of_reaction_abs_error": 1.1582740178855602 - }, - "002354": { - "activation_energy_pred": 54.90392192717991, - "activation_energy_ref": 57.046618574036984, - "activation_energy_abs_error": 2.1426966468570754, - "enthalpy_of_reaction_pred": 40.44603928679135, - "enthalpy_of_reaction_ref": 40.28876997294719, - "enthalpy_of_reaction_abs_error": 0.15726931384415366 - }, - "003286": { - "activation_energy_pred": 60.78165926228394, - "activation_energy_ref": 74.82764900824986, - "activation_energy_abs_error": 14.045989745965926, - "enthalpy_of_reaction_pred": -5.089535010483814, - "enthalpy_of_reaction_ref": -1.3900910018128343, - "enthalpy_of_reaction_abs_error": 3.69944400867098 - }, - "011743": { - "activation_energy_pred": 61.88514251678134, - "activation_energy_ref": 61.893952941842144, - "activation_energy_abs_error": 0.008810425060801208, - "enthalpy_of_reaction_pred": 31.167771922569955, - "enthalpy_of_reaction_ref": 34.79129697103053, - "enthalpy_of_reaction_abs_error": 3.6235250484605785 - }, - "007626": { - "activation_energy_pred": 67.15483805860276, - "activation_energy_ref": 67.95935989855207, - "activation_energy_abs_error": 0.8045218399493024, - "enthalpy_of_reaction_pred": 24.772073059837567, - "enthalpy_of_reaction_ref": 15.961837300099432, - "enthalpy_of_reaction_abs_error": 8.810235759738134 - }, - "010691": { - "activation_energy_pred": 91.81431078634341, - "activation_energy_ref": 91.21255845137057, - "activation_energy_abs_error": 0.6017523349728435, - "enthalpy_of_reaction_pred": 36.93290892557707, - "enthalpy_of_reaction_ref": 37.39857564793783, - "enthalpy_of_reaction_abs_error": 0.46566672236076556 - }, - "005171": { - "activation_energy_pred": 86.09421391616343, - "activation_energy_ref": 87.30097998227575, - "activation_energy_abs_error": 1.2067660661123227, - "enthalpy_of_reaction_pred": 79.69851505343104, - "enthalpy_of_reaction_ref": 80.98980844693142, - "enthalpy_of_reaction_abs_error": 1.291293393500382 - }, - "000403": { - "activation_energy_pred": 94.44915855725412, - "activation_energy_ref": 96.87037869237247, - "activation_energy_abs_error": 2.4212201351183467, - "enthalpy_of_reaction_pred": 45.67069469578564, - "enthalpy_of_reaction_ref": 50.46110988414148, - "enthalpy_of_reaction_abs_error": 4.790415188355837 - }, - "002730": { - "activation_energy_pred": 79.76607525270083, - "activation_energy_ref": 102.92241994879441, - "activation_energy_abs_error": 23.156344696093583, - "enthalpy_of_reaction_pred": 51.841192894324195, - "enthalpy_of_reaction_ref": 59.67239547651843, - "enthalpy_of_reaction_abs_error": 7.831202582194237 - }, - "007242": { - "activation_energy_pred": 81.47760030045174, - "activation_energy_ref": 82.87341856374405, - "activation_energy_abs_error": 1.3958182632923126, - "enthalpy_of_reaction_pred": 130.77402568954858, - "enthalpy_of_reaction_ref": 50.71723884801031, - "enthalpy_of_reaction_abs_error": 80.05678684153827 - }, - "011327": { - "activation_energy_pred": 61.592381653317716, - "activation_energy_ref": 63.14233091144706, - "activation_energy_abs_error": 1.5499492581293453, - "enthalpy_of_reaction_pred": 31.865893981506815, - "enthalpy_of_reaction_ref": 17.48559126627515, - "enthalpy_of_reaction_abs_error": 14.380302715231664 - }, - "006390": { - "activation_energy_pred": 96.34084413637174, - "activation_energy_ref": 103.61475928380969, - "activation_energy_abs_error": 7.273915147437947, - "enthalpy_of_reaction_pred": 69.42936476680916, - "enthalpy_of_reaction_ref": 71.17398777941708, - "enthalpy_of_reaction_abs_error": 1.7446230126079172 - }, - "005515": { - "activation_energy_pred": 117.50970656931167, - "activation_energy_ref": 117.76053792226594, - "activation_energy_abs_error": 0.25083135295426473, - "enthalpy_of_reaction_pred": 21.67556392736151, - "enthalpy_of_reaction_ref": 22.008996219286928, - "enthalpy_of_reaction_abs_error": 0.3334322919254191 - }, - "001989": { - "activation_energy_pred": 67.97682048284332, - "activation_energy_ref": 71.44627856303123, - "activation_energy_abs_error": 3.4694580801879056, - "enthalpy_of_reaction_pred": 57.797750461875694, - "enthalpy_of_reaction_ref": 58.57908519520424, - "enthalpy_of_reaction_abs_error": 0.7813347333285492 - }, - "000067": { - "activation_energy_pred": 73.69691735302331, - "activation_energy_ref": 74.3093756493763, - "activation_energy_abs_error": 0.6124582963529974, - "enthalpy_of_reaction_pred": 48.30554246669635, - "enthalpy_of_reaction_ref": 47.53582642285619, - "enthalpy_of_reaction_abs_error": 0.7697160438401625 - }, - "005727": { - "activation_energy_pred": 106.38479375879979, - "activation_energy_ref": 110.20005763252266, - "activation_energy_abs_error": 3.81526387372287, - "enthalpy_of_reaction_pred": 25.526495284837438, - "enthalpy_of_reaction_ref": 26.73647107355646, - "enthalpy_of_reaction_abs_error": 1.2099757887190208 - }, - "001387": { - "activation_energy_pred": 66.61435646456084, - "activation_energy_ref": 68.15658009497565, - "activation_energy_abs_error": 1.54222363041481, - "enthalpy_of_reaction_pred": 13.759760581422597, - "enthalpy_of_reaction_ref": 15.68348973261891, - "enthalpy_of_reaction_abs_error": 1.9237291511963122 - }, - "000255": { - "activation_energy_pred": 41.831023371516494, - "activation_energy_ref": 42.93456373672234, - "activation_energy_abs_error": 1.1035403652058449, - "enthalpy_of_reaction_pred": 11.642874338140246, - "enthalpy_of_reaction_ref": 14.78016703639878, - "enthalpy_of_reaction_abs_error": 3.137292698258534 - }, - "008038": { - "activation_energy_pred": 84.47276913403766, - "activation_energy_ref": 85.43187531115836, - "activation_energy_abs_error": 0.9591061771207023, - "enthalpy_of_reaction_pred": 34.906102947948966, - "enthalpy_of_reaction_ref": 35.595006871648366, - "enthalpy_of_reaction_abs_error": 0.6889039236993995 - }, - "002502": { - "activation_energy_pred": 78.44865136724547, - "activation_energy_ref": 82.76039124772069, - "activation_energy_abs_error": 4.311739880475216, - "enthalpy_of_reaction_pred": 14.198901876574382, - "enthalpy_of_reaction_ref": 14.804276828013826, - "enthalpy_of_reaction_abs_error": 0.605374951439444 - }, - "011929": { - "activation_energy_pred": 68.43848184440867, - "activation_energy_ref": 70.00945191230858, - "activation_energy_abs_error": 1.570970067899907, - "enthalpy_of_reaction_pred": 64.67763075258699, - "enthalpy_of_reaction_ref": 65.96229895952274, - "enthalpy_of_reaction_abs_error": 1.2846682069357485 - }, - "008804": { - "activation_energy_pred": 98.14244944980601, - "activation_energy_ref": 99.27953807733138, - "activation_energy_abs_error": 1.1370886275253724, - "enthalpy_of_reaction_pred": 52.40419455477968, - "enthalpy_of_reaction_ref": 47.2100513773039, - "enthalpy_of_reaction_abs_error": 5.19414317747578 - }, - "007070": { - "activation_energy_pred": 73.97841818325105, - "activation_energy_ref": 75.36913482021191, - "activation_energy_abs_error": 1.3907166369608603, - "enthalpy_of_reaction_pred": 66.77199692948489, - "enthalpy_of_reaction_ref": 67.41647850559093, - "enthalpy_of_reaction_abs_error": 0.6444815761060454 - }, - "011115": { - "activation_energy_pred": 68.04438068208401, - "activation_energy_ref": 72.21224289166275, - "activation_energy_abs_error": 4.167862209578743, - "enthalpy_of_reaction_pred": 53.98059920402011, - "enthalpy_of_reaction_ref": 61.14227574833785, - "enthalpy_of_reaction_abs_error": 7.161676544317743 - }, - "003616": { - "activation_energy_pred": 72.2894132019137, - "activation_energy_ref": 73.83144644187996, - "activation_energy_abs_error": 1.5420332399662584, - "enthalpy_of_reaction_pred": 15.59514599450631, - "enthalpy_of_reaction_ref": 16.742444436240476, - "enthalpy_of_reaction_abs_error": 1.147298441734165 - }, - "010201": { - "activation_energy_pred": 102.37622193637071, - "activation_energy_ref": 103.87163730568136, - "activation_energy_abs_error": 1.4954153693106491, - "enthalpy_of_reaction_pred": 83.18912534820265, - "enthalpy_of_reaction_ref": 83.75366190160275, - "enthalpy_of_reaction_abs_error": 0.564536553400103 - }, - "006364": { - "activation_energy_pred": 103.50222525731078, - "activation_energy_ref": 105.4400415813725, - "activation_energy_abs_error": 1.9378163240617141, - "enthalpy_of_reaction_pred": 0.3152809298480861, - "enthalpy_of_reaction_ref": 0.7298863630276173, - "enthalpy_of_reaction_abs_error": 0.41460543317953125 - }, - "004433": { - "activation_energy_pred": 90.54192703371518, - "activation_energy_ref": 97.12493028573226, - "activation_energy_abs_error": 6.583003252017079, - "enthalpy_of_reaction_pred": 18.22999376541702, - "enthalpy_of_reaction_ref": 14.934256625681883, - "enthalpy_of_reaction_abs_error": 3.295737139735138 - }, - "001141": { - "activation_energy_pred": 67.45885895521496, - "activation_energy_ref": 70.37049807186122, - "activation_energy_abs_error": 2.9116391166462563, - "enthalpy_of_reaction_pred": 24.31041169827222, - "enthalpy_of_reaction_ref": 29.701108350796858, - "enthalpy_of_reaction_abs_error": 5.390696652524639 - }, - "000093": { - "activation_energy_pred": 89.11190281616291, - "activation_energy_ref": 94.1413497531903, - "activation_energy_abs_error": 5.029446937027387, - "enthalpy_of_reaction_pred": 76.87224671797594, - "enthalpy_of_reaction_ref": 74.73692124450463, - "enthalpy_of_reaction_abs_error": 2.135325473471312 - }, - "004601": { - "activation_energy_pred": 74.75536047466449, - "activation_energy_ref": 77.78941028413828, - "activation_energy_abs_error": 3.0340498094737995, - "enthalpy_of_reaction_pred": 55.647084118973, - "enthalpy_of_reaction_ref": 51.87616183134378, - "enthalpy_of_reaction_abs_error": 3.7709222876292188 - }, - "001373": { - "activation_energy_pred": 76.56822582130553, - "activation_energy_ref": 79.14151707204292, - "activation_energy_abs_error": 2.573291250737384, - "enthalpy_of_reaction_pred": 30.762410727038514, - "enthalpy_of_reaction_ref": 24.70636071774061, - "enthalpy_of_reaction_abs_error": 6.0560500092979055 - }, - "003424": { - "activation_energy_pred": 68.07816078173346, - "activation_energy_ref": 69.23274179807049, - "activation_energy_abs_error": 1.1545810163370334, - "enthalpy_of_reaction_pred": 22.09218515609973, - "enthalpy_of_reaction_ref": 23.420462577516446, - "enthalpy_of_reaction_abs_error": 1.3282774214167148 - }, - "010033": { - "activation_energy_pred": 94.22395789306029, - "activation_energy_ref": 96.31233792603598, - "activation_energy_abs_error": 2.0883800329756923, - "enthalpy_of_reaction_pred": -8.062183777656173, - "enthalpy_of_reaction_ref": -8.833393000357319, - "enthalpy_of_reaction_abs_error": 0.7712092227011453 - }, - "007084": { - "activation_energy_pred": 147.4613949052873, - "activation_energy_ref": 149.00080496876035, - "activation_energy_abs_error": 1.539410063473042, - "enthalpy_of_reaction_pred": 118.74831022229046, - "enthalpy_of_reaction_ref": 118.06762297535897, - "enthalpy_of_reaction_abs_error": 0.680687246931484 - }, - "006156": { - "activation_energy_pred": 75.31836213511997, - "activation_energy_ref": 92.02836993450182, - "activation_energy_abs_error": 16.710007799381856, - "enthalpy_of_reaction_pred": -5.382295873889234, - "enthalpy_of_reaction_ref": -4.961158056132263, - "enthalpy_of_reaction_abs_error": 0.42113781775697134 - }, - "009922": { - "activation_energy_pred": 92.69259337661788, - "activation_energy_ref": 94.47244413360022, - "activation_energy_abs_error": 1.7798507569823414, - "enthalpy_of_reaction_pred": 31.325412387464894, - "enthalpy_of_reaction_ref": 30.353011667029932, - "enthalpy_of_reaction_abs_error": 0.9724007204349618 - }, - "004265": { - "activation_energy_pred": 74.21487888065167, - "activation_energy_ref": 75.6027732178627, - "activation_energy_abs_error": 1.387894337211037, - "enthalpy_of_reaction_pred": 55.613304019352654, - "enthalpy_of_reaction_ref": 51.24036580423126, - "enthalpy_of_reaction_abs_error": 4.372938215121394 - }, - "001717": { - "activation_energy_pred": 87.17517710421816, - "activation_energy_ref": 86.48997785703978, - "activation_energy_abs_error": 0.6851992471783888, - "enthalpy_of_reaction_pred": 10.967272345587844, - "enthalpy_of_reaction_ref": 9.673269533755956, - "enthalpy_of_reaction_abs_error": 1.2940028118318878 - }, - "002192": { - "activation_energy_pred": 69.18164403620176, - "activation_energy_ref": 74.92138204022194, - "activation_energy_abs_error": 5.739738004020182, - "enthalpy_of_reaction_pred": 25.582795450871345, - "enthalpy_of_reaction_ref": 27.658945107192267, - "enthalpy_of_reaction_abs_error": 2.076149656320922 - }, - "003040": { - "activation_energy_pred": 56.59292690854636, - "activation_energy_ref": 55.273782324104104, - "activation_energy_abs_error": 1.319144584442256, - "enthalpy_of_reaction_pred": -2.567287571640918, - "enthalpy_of_reaction_ref": -3.3011266074026935, - "enthalpy_of_reaction_abs_error": 0.7338390357617754 - }, - "006532": { - "activation_energy_pred": 108.07379874016624, - "activation_energy_ref": 108.93220239700167, - "activation_energy_abs_error": 0.858403656835435, - "enthalpy_of_reaction_pred": 82.69368388701696, - "enthalpy_of_reaction_ref": 72.81038678294863, - "enthalpy_of_reaction_abs_error": 9.883297104068333 - }, - "011585": { - "activation_energy_pred": 77.64918900938937, - "activation_energy_ref": 78.97371721707168, - "activation_energy_abs_error": 1.324528207682306, - "enthalpy_of_reaction_pred": 14.007481312000891, - "enthalpy_of_reaction_ref": 14.025577634340152, - "enthalpy_of_reaction_abs_error": 0.01809632233926095 - }, - "010457": { - "activation_energy_pred": 97.57944778935052, - "activation_energy_ref": 101.47928858510568, - "activation_energy_abs_error": 3.8998407957551535, - "enthalpy_of_reaction_pred": 62.94358563842252, - "enthalpy_of_reaction_ref": 61.34116060176166, - "enthalpy_of_reaction_abs_error": 1.6024250366608612 - }, - "009748": { - "activation_energy_pred": 74.11353858176153, - "activation_energy_ref": 74.07261652173474, - "activation_energy_abs_error": 0.04092206002678722, - "enthalpy_of_reaction_pred": 20.898621635948075, - "enthalpy_of_reaction_ref": 22.755056199152023, - "enthalpy_of_reaction_abs_error": 1.8564345632039476 - }, - "003272": { - "activation_energy_pred": 100.76603718750994, - "activation_energy_ref": 104.0349424360611, - "activation_energy_abs_error": 3.268905248551164, - "enthalpy_of_reaction_pred": -3.51313036121428, - "enthalpy_of_reaction_ref": -2.9818854412587825, - "enthalpy_of_reaction_abs_error": 0.5312449199554976 - }, - "006700": { - "activation_energy_pred": 100.88989755281364, - "activation_energy_ref": 100.88605388856377, - "activation_energy_abs_error": 0.003843664249870926, - "enthalpy_of_reaction_pred": 6.936180456774309, - "enthalpy_of_reaction_ref": 9.535031209787121, - "enthalpy_of_reaction_abs_error": 2.5988507530128118 - }, - "010665": { - "activation_energy_pred": 74.85670077355462, - "activation_energy_ref": 75.03804928768659, - "activation_energy_abs_error": 0.18134851413196884, - "enthalpy_of_reaction_pred": 14.007481312029995, - "enthalpy_of_reaction_ref": 14.04570449795574, - "enthalpy_of_reaction_abs_error": 0.038223185925744474 - }, - "004057": { - "activation_energy_pred": 56.25512591225561, - "activation_energy_ref": 59.842164017027244, - "activation_energy_abs_error": 3.5870381047716364, - "enthalpy_of_reaction_pred": 44.57847147449502, - "enthalpy_of_reaction_ref": 45.56281453254633, - "enthalpy_of_reaction_abs_error": 0.9843430580513086 - }, - "005185": { - "activation_energy_pred": 81.60146066575544, - "activation_energy_ref": 83.21203483728459, - "activation_energy_abs_error": 1.6105741715291515, - "enthalpy_of_reaction_pred": 65.2293723798648, - "enthalpy_of_reaction_ref": 66.72233012356446, - "enthalpy_of_reaction_abs_error": 1.4929577436996624 - }, - "001525": { - "activation_energy_pred": 76.60200592095498, - "activation_energy_ref": 76.7322179407347, - "activation_energy_abs_error": 0.1302120197797194, - "enthalpy_of_reaction_pred": 57.56128976450418, - "enthalpy_of_reaction_ref": 57.648811030812794, - "enthalpy_of_reaction_abs_error": 0.08752126630861312 - }, - "008667": { - "activation_energy_pred": 80.66687790938886, - "activation_energy_ref": 80.30001127821743, - "activation_energy_abs_error": 0.36686663117143326, - "enthalpy_of_reaction_pred": 3.220369497779757, - "enthalpy_of_reaction_ref": 1.4275369380484335, - "enthalpy_of_reaction_abs_error": 1.7928325597313233 - }, - "010698": { - "activation_energy_pred": 73.10013559294748, - "activation_energy_ref": 75.23307269893121, - "activation_energy_abs_error": 2.1329371059837285, - "enthalpy_of_reaction_pred": 8.084703844069736, - "enthalpy_of_reaction_ref": 9.820339363039238, - "enthalpy_of_reaction_abs_error": 1.7356355189695023 - }, - "005178": { - "activation_energy_pred": 92.33227231394267, - "activation_energy_ref": 93.36717753819539, - "activation_energy_abs_error": 1.034905224252725, - "enthalpy_of_reaction_pred": 86.09421391613432, - "enthalpy_of_reaction_ref": 82.39794768733555, - "enthalpy_of_reaction_abs_error": 3.696266228798777 - }, - "005944": { - "activation_energy_pred": 101.49793934609625, - "activation_energy_ref": 103.33860542660113, - "activation_energy_abs_error": 1.8406660805048887, - "enthalpy_of_reaction_pred": 0.19142056454438716, - "enthalpy_of_reaction_ref": -1.0012586609518621, - "enthalpy_of_reaction_abs_error": 1.1926792254962493 - }, - "004896": { - "activation_energy_pred": 88.31244045833591, - "activation_energy_ref": 91.54092278919416, - "activation_energy_abs_error": 3.2284823308582418, - "enthalpy_of_reaction_pred": 8.805345969449263, - "enthalpy_of_reaction_ref": 9.794266031618463, - "enthalpy_of_reaction_abs_error": 0.9889200621691998 - }, - "004298": { - "activation_energy_pred": 92.26471211470198, - "activation_energy_ref": 95.55271828270634, - "activation_energy_abs_error": 3.288006168004358, - "enthalpy_of_reaction_pred": 79.58591472136322, - "enthalpy_of_reaction_ref": 83.43978638050612, - "enthalpy_of_reaction_abs_error": 3.8538716591428965 - }, - "000638": { - "activation_energy_pred": 91.28508922550827, - "activation_energy_ref": 99.74046949707554, - "activation_energy_abs_error": 8.455380271567265, - "enthalpy_of_reaction_pred": 82.6036036213336, - "enthalpy_of_reaction_ref": 80.0697665772168, - "enthalpy_of_reaction_abs_error": 2.533837044116808 - }, - "008455": { - "activation_energy_pred": 99.33601296995766, - "activation_energy_ref": 99.17716028692666, - "activation_energy_abs_error": 0.1588526830310002, - "enthalpy_of_reaction_pred": 82.37840295716887, - "enthalpy_of_reaction_ref": 80.31377933762269, - "enthalpy_of_reaction_abs_error": 2.0646236195461825 - }, - "009587": { - "activation_energy_pred": 98.36765011399984, - "activation_energy_ref": 101.41139212530106, - "activation_energy_abs_error": 3.0437420113012195, - "enthalpy_of_reaction_pred": 48.68838359581423, - "enthalpy_of_reaction_ref": 34.32692102645524, - "enthalpy_of_reaction_abs_error": 14.361462569358991 - }, - "003881": { - "activation_energy_pred": 61.95270271602203, - "activation_energy_ref": 64.60014574526576, - "activation_energy_abs_error": 2.647443029243732, - "enthalpy_of_reaction_pred": 24.546872395672835, - "enthalpy_of_reaction_ref": 25.15572381252423, - "enthalpy_of_reaction_abs_error": 0.6088514168513939 - }, - "011578": { - "activation_energy_pred": 84.72048986467416, - "activation_energy_ref": 88.16529813426314, - "activation_energy_abs_error": 3.4448082695889752, - "enthalpy_of_reaction_pred": 17.70077220458188, - "enthalpy_of_reaction_ref": 18.601410939212656, - "enthalpy_of_reaction_abs_error": 0.9006387346307747 - }, - "002953": { - "activation_energy_pred": 107.15047601700644, - "activation_energy_ref": 112.80217190671829, - "activation_energy_abs_error": 5.651695889711846, - "enthalpy_of_reaction_pred": 72.24437306905747, - "enthalpy_of_reaction_ref": 77.058943035634, - "enthalpy_of_reaction_abs_error": 4.814569966576528 - }, - "006997": { - "activation_energy_pred": 96.31832406992908, - "activation_energy_ref": 95.53989801357966, - "activation_energy_abs_error": 0.7784260563494172, - "enthalpy_of_reaction_pred": 103.63734565579216, - "enthalpy_of_reaction_ref": 77.02734347942169, - "enthalpy_of_reaction_abs_error": 26.61000217637047 - }, - "011920": { - "activation_energy_pred": 57.504989598470274, - "activation_energy_ref": 55.93851839686977, - "activation_energy_abs_error": 1.566471201600507, - "enthalpy_of_reaction_pred": -10.415530718339141, - "enthalpy_of_reaction_ref": -9.451544277544599, - "enthalpy_of_reaction_abs_error": 0.9639864407945424 - }, - "008031": { - "activation_energy_pred": 95.59768194454955, - "activation_energy_ref": 106.18891675688792, - "activation_energy_abs_error": 10.59123481233837, - "enthalpy_of_reaction_pred": 10.899712146318052, - "enthalpy_of_reaction_ref": 11.561656189762289, - "enthalpy_of_reaction_abs_error": 0.6619440434442367 - }, - "007845": { - "activation_energy_pred": 87.85077909674146, - "activation_energy_ref": 88.55701199846226, - "activation_energy_abs_error": 0.7062329017207958, - "enthalpy_of_reaction_pred": 66.65939659738797, - "enthalpy_of_reaction_ref": 68.56373715502559, - "enthalpy_of_reaction_abs_error": 1.9043405576376244 - }, - "007079": { - "activation_energy_pred": 120.91023659842904, - "activation_energy_ref": 125.49342649645405, - "activation_energy_abs_error": 4.583189898025012, - "enthalpy_of_reaction_pred": 80.71191804224509, - "enthalpy_of_reaction_ref": 78.79044297896326, - "enthalpy_of_reaction_abs_error": 1.9214750632818323 - }, - "002739": { - "activation_energy_pred": 64.23848945743521, - "activation_energy_ref": 65.41450529705617, - "activation_energy_abs_error": 1.176015839620959, - "enthalpy_of_reaction_pred": 54.205799868213944, - "enthalpy_of_reaction_ref": 52.162117825471796, - "enthalpy_of_reaction_abs_error": 2.043682042742148 - }, - "008203": { - "activation_energy_pred": 74.58645997653366, - "activation_energy_ref": 73.40152409198345, - "activation_energy_abs_error": 1.1849358845502138, - "enthalpy_of_reaction_pred": 24.231591465795645, - "enthalpy_of_reaction_ref": 24.514211362518836, - "enthalpy_of_reaction_abs_error": 0.2826198967231903 - }, - "006399": { - "activation_energy_pred": 90.7783877311158, - "activation_energy_ref": 89.78959404918714, - "activation_energy_abs_error": 0.9887936819286551, - "enthalpy_of_reaction_pred": 44.52217130846111, - "enthalpy_of_reaction_ref": 45.63447266057483, - "enthalpy_of_reaction_abs_error": 1.1123013521137182 - }, - "000852": { - "activation_energy_pred": 118.97351088648429, - "activation_energy_ref": 119.89457607961958, - "activation_energy_abs_error": 0.9210651931352913, - "enthalpy_of_reaction_pred": 25.965636580018327, - "enthalpy_of_reaction_ref": 26.387526057253126, - "enthalpy_of_reaction_abs_error": 0.4218894772347994 - }, - "001980": { - "activation_energy_pred": 76.90602681759628, - "activation_energy_ref": 69.65944533827133, - "activation_energy_abs_error": 7.246581479324959, - "enthalpy_of_reaction_pred": 53.53019787569065, - "enthalpy_of_reaction_ref": 45.69559421465965, - "enthalpy_of_reaction_abs_error": 7.834603661030997 - }, - "004608": { - "activation_energy_pred": 89.65238441020483, - "activation_energy_ref": 92.78370130379335, - "activation_energy_abs_error": 3.1313168935885187, - "enthalpy_of_reaction_pred": 83.76338704189402, - "enthalpy_of_reaction_ref": 74.2244467632554, - "enthalpy_of_reaction_abs_error": 9.53894027863862 - }, - "006963": { - "activation_energy_pred": 90.0352255392936, - "activation_energy_ref": 94.4005463598005, - "activation_energy_abs_error": 4.365320820506895, - "enthalpy_of_reaction_pred": 54.22831993462751, - "enthalpy_of_reaction_ref": 41.00755575651419, - "enthalpy_of_reaction_abs_error": 13.220764178113313 - }, - "009117": { - "activation_energy_pred": 36.167226667370414, - "activation_energy_ref": 33.45423616541666, - "activation_energy_abs_error": 2.7129905019537546, - "enthalpy_of_reaction_pred": -0.3603210627043154, - "enthalpy_of_reaction_ref": -1.2910500556463376, - "enthalpy_of_reaction_abs_error": 0.9307289929420222 - }, - "010806": { - "activation_energy_pred": 125.18904921787907, - "activation_energy_ref": 148.77163694842602, - "activation_energy_abs_error": 23.582587730546948, - "enthalpy_of_reaction_pred": 113.94027604206349, - "enthalpy_of_reaction_ref": 140.60237202688586, - "enthalpy_of_reaction_abs_error": 26.662095984822372 - }, - "009325": { - "activation_energy_pred": 110.50596591329668, - "activation_energy_ref": 113.47929520433536, - "activation_energy_abs_error": 2.973329291038681, - "enthalpy_of_reaction_pred": 65.69103374140104, - "enthalpy_of_reaction_ref": 62.159262870962266, - "enthalpy_of_reaction_abs_error": 3.531770870438777 - }, - "010208": { - "activation_energy_pred": 94.47167862366769, - "activation_energy_ref": 98.35942272623652, - "activation_energy_abs_error": 3.8877441025688313, - "enthalpy_of_reaction_pred": 22.70022694938234, - "enthalpy_of_reaction_ref": 27.688936356658814, - "enthalpy_of_reaction_abs_error": 4.988709407276474 - }, - "001974": { - "activation_energy_pred": 106.97031548566883, - "activation_energy_ref": 111.26449199981289, - "activation_energy_abs_error": 4.2941765141440555, - "enthalpy_of_reaction_pred": 38.666954039770644, - "enthalpy_of_reaction_ref": 40.14447593173827, - "enthalpy_of_reaction_abs_error": 1.4775218919676263 - }, - "001148": { - "activation_energy_pred": 83.70708687583101, - "activation_energy_ref": 91.00143615959678, - "activation_energy_abs_error": 7.294349283765769, - "enthalpy_of_reaction_pred": 18.567794761649566, - "enthalpy_of_reaction_ref": 18.99674270916148, - "enthalpy_of_reaction_abs_error": 0.4289479475119151 - }, - "008693": { - "activation_energy_pred": 93.52583583412343, - "activation_energy_ref": 95.95493715716293, - "activation_energy_abs_error": 2.4291013230395038, - "enthalpy_of_reaction_pred": 45.220293367427075, - "enthalpy_of_reaction_ref": 39.4968897550134, - "enthalpy_of_reaction_abs_error": 5.7234036124136765 - }, - "009741": { - "activation_energy_pred": 103.56978545655147, - "activation_energy_ref": 117.89424368276377, - "activation_energy_abs_error": 14.3244582262123, - "enthalpy_of_reaction_pred": -20.80854137026472, - "enthalpy_of_reaction_ref": -21.64337187630008, - "enthalpy_of_reaction_abs_error": 0.8348305060353596 - }, - "006709": { - "activation_energy_pred": 91.61163018859224, - "activation_energy_ref": 94.26507271683658, - "activation_energy_abs_error": 2.653442528244341, - "enthalpy_of_reaction_pred": 70.80308881829842, - "enthalpy_of_reaction_ref": 68.8714290097414, - "enthalpy_of_reaction_abs_error": 1.931659808557015 - }, - "004862": { - "activation_energy_pred": 49.3189454555104, - "activation_energy_ref": 50.74288735553273, - "activation_energy_abs_error": 1.423941900022328, - "enthalpy_of_reaction_pred": 8.985506500815973, - "enthalpy_of_reaction_ref": 8.912864750571316, - "enthalpy_of_reaction_abs_error": 0.07264175024465658 - }, - "003049": { - "activation_energy_pred": 125.89843131005182, - "activation_energy_ref": 126.91683159847162, - "activation_energy_abs_error": 1.018400288419798, - "enthalpy_of_reaction_pred": 54.85888179435278, - "enthalpy_of_reaction_ref": 58.63105490041198, - "enthalpy_of_reaction_abs_error": 3.772173106059199 - }, - "009573": { - "activation_energy_pred": 120.04321404133225, - "activation_energy_ref": 129.76277125871275, - "activation_energy_abs_error": 9.719557217380498, - "enthalpy_of_reaction_pred": -10.291670353064546, - "enthalpy_of_reaction_ref": -8.15342319442425, - "enthalpy_of_reaction_abs_error": 2.138247158640297 - }, - "003875": { - "activation_energy_pred": 39.8605175599223, - "activation_energy_ref": 43.72379624133464, - "activation_energy_abs_error": 3.863278681412339, - "enthalpy_of_reaction_pred": -22.204785488167545, - "enthalpy_of_reaction_ref": -23.36341707385145, - "enthalpy_of_reaction_abs_error": 1.1586315856839065 - }, - "005523": { - "activation_energy_pred": 58.96879391561379, - "activation_energy_ref": 59.21217621731921, - "activation_energy_abs_error": 0.24338230170542374, - "enthalpy_of_reaction_pred": -18.106133400113322, - "enthalpy_of_reaction_ref": -18.79407184018055, - "enthalpy_of_reaction_abs_error": 0.6879384400672279 - }, - "000051": { - "activation_energy_pred": 80.77947824151488, - "activation_energy_ref": 82.12208512006328, - "activation_energy_abs_error": 1.3426068785483949, - "enthalpy_of_reaction_pred": 28.09378285650746, - "enthalpy_of_reaction_ref": 26.46163027989678, - "enthalpy_of_reaction_abs_error": 1.6321525766106788 - }, - "001183": { - "activation_energy_pred": 114.08665647378075, - "activation_energy_ref": 121.1617886199092, - "activation_energy_abs_error": 7.075132146128453, - "enthalpy_of_reaction_pred": 112.45395165847731, - "enthalpy_of_reaction_ref": 115.7186187171028, - "enthalpy_of_reaction_abs_error": 3.2646670586254913 - }, - "002706": { - "activation_energy_pred": 80.93711870640982, - "activation_energy_ref": 93.36500221388997, - "activation_energy_abs_error": 12.427883507480146, - "enthalpy_of_reaction_pred": 57.69641016298556, - "enthalpy_of_reaction_ref": 58.119731083192164, - "enthalpy_of_reaction_abs_error": 0.4233209202066064 - }, - "011311": { - "activation_energy_pred": 82.37840295716887, - "activation_energy_ref": 80.68437857553363, - "activation_energy_abs_error": 1.694024381635245, - "enthalpy_of_reaction_pred": 48.23798226742656, - "enthalpy_of_reaction_ref": 43.15952662794734, - "enthalpy_of_reaction_abs_error": 5.078455639479216 - }, - "007274": { - "activation_energy_pred": 65.55591334291967, - "activation_energy_ref": 67.28185614201357, - "activation_energy_abs_error": 1.7259427990939002, - "enthalpy_of_reaction_pred": 54.65620119657251, - "enthalpy_of_reaction_ref": 53.14996491521015, - "enthalpy_of_reaction_abs_error": 1.5062362813623622 - }, - "002534": { - "activation_energy_pred": 100.9124176192272, - "activation_energy_ref": 103.42135917673295, - "activation_energy_abs_error": 2.50894155750575, - "enthalpy_of_reaction_pred": 62.110343180946074, - "enthalpy_of_reaction_ref": 64.58984674642852, - "enthalpy_of_reaction_abs_error": 2.479503565482446 - }, - "006194": { - "activation_energy_pred": 67.96556044960744, - "activation_energy_ref": 70.58165788871702, - "activation_energy_abs_error": 2.6160974391095806, - "enthalpy_of_reaction_pred": 50.917870171164395, - "enthalpy_of_reaction_ref": 49.88853204561747, - "enthalpy_of_reaction_abs_error": 1.0293381255469285 - }, - "011123": { - "activation_energy_pred": 107.82607800955884, - "activation_energy_ref": 110.18127087809262, - "activation_energy_abs_error": 2.355192868533777, - "enthalpy_of_reaction_pred": 57.336089100310346, - "enthalpy_of_reaction_ref": 51.411657937569544, - "enthalpy_of_reaction_abs_error": 5.924431162740802 - }, - "008832": { - "activation_energy_pred": 84.99073066166602, - "activation_energy_ref": 83.9401523139386, - "activation_energy_abs_error": 1.0505783477274235, - "enthalpy_of_reaction_pred": 57.96665096003562, - "enthalpy_of_reaction_ref": 55.833551188668935, - "enthalpy_of_reaction_abs_error": 2.1330997713666875 - }, - "007046": { - "activation_energy_pred": 87.19769717063173, - "activation_energy_ref": 88.18976974778343, - "activation_energy_abs_error": 0.9920725771517027, - "enthalpy_of_reaction_pred": 49.65674645177205, - "enthalpy_of_reaction_ref": 49.698157161532436, - "enthalpy_of_reaction_abs_error": 0.041410709760384634 - }, - "005711": { - "activation_energy_pred": 81.72532103105914, - "activation_energy_ref": 77.99053032626398, - "activation_energy_abs_error": 3.7347907047951594, - "enthalpy_of_reaction_pred": 30.10932880092878, - "enthalpy_of_reaction_ref": 30.17611800780287, - "enthalpy_of_reaction_abs_error": 0.06678920687409118 - }, - "000263": { - "activation_energy_pred": 84.51780926689389, - "activation_energy_ref": 85.7687624823593, - "activation_energy_abs_error": 1.2509532154654153, - "enthalpy_of_reaction_pred": 45.72699486181955, - "enthalpy_of_reaction_ref": 46.620523253513966, - "enthalpy_of_reaction_abs_error": 0.8935283916944172 - }, - "003082": { - "activation_energy_pred": 74.7441004414577, - "activation_energy_ref": 73.32241397548933, - "activation_energy_abs_error": 1.4216864659683779, - "enthalpy_of_reaction_pred": 57.471209498820826, - "enthalpy_of_reaction_ref": 59.788734599307645, - "enthalpy_of_reaction_abs_error": 2.3175251004868187 - }, - "002150": { - "activation_energy_pred": 60.99559989324189, - "activation_energy_ref": 63.04006676300196, - "activation_energy_abs_error": 2.044466869760072, - "enthalpy_of_reaction_pred": 13.072898555663414, - "enthalpy_of_reaction_ref": 12.769697538169567, - "enthalpy_of_reaction_abs_error": 0.30320101749384776 - }, - "010495": { - "activation_energy_pred": 49.296425389067736, - "activation_energy_ref": 50.09101164972526, - "activation_energy_abs_error": 0.7945862606575247, - "enthalpy_of_reaction_pred": 19.45733738518902, - "enthalpy_of_reaction_ref": 20.1276423126983, - "enthalpy_of_reaction_abs_error": 0.6703049275092781 - }, - "007422": { - "activation_energy_pred": 108.24269923826796, - "activation_energy_ref": 114.24517983928672, - "activation_energy_abs_error": 6.00248060101876, - "enthalpy_of_reaction_pred": 26.269657476630528, - "enthalpy_of_reaction_ref": 25.30756371768075, - "enthalpy_of_reaction_abs_error": 0.9620937589497771 - }, - "011547": { - "activation_energy_pred": 87.46793796765269, - "activation_energy_ref": 89.02454324881546, - "activation_energy_abs_error": 1.5566052811627742, - "enthalpy_of_reaction_pred": 80.35159697956988, - "enthalpy_of_reaction_ref": 79.02555420403951, - "enthalpy_of_reaction_abs_error": 1.326042775530368 - }, - "005375": { - "activation_energy_pred": 49.05996469166712, - "activation_energy_ref": 48.921023478440475, - "activation_energy_abs_error": 0.13894121322664432, - "enthalpy_of_reaction_pred": 20.718461104581365, - "enthalpy_of_reaction_ref": 19.060664837888908, - "enthalpy_of_reaction_abs_error": 1.6577962666924577 - }, - "000607": { - "activation_energy_pred": 67.26743839067058, - "activation_energy_ref": 69.1565848038008, - "activation_energy_abs_error": 1.88914641313022, - "enthalpy_of_reaction_pred": 53.811698705889285, - "enthalpy_of_reaction_ref": 51.65868945769034, - "enthalpy_of_reaction_abs_error": 2.1530092481989413 - }, - "005147": { - "activation_energy_pred": 61.322140856296755, - "activation_energy_ref": 63.26683393213898, - "activation_energy_abs_error": 1.944693075842224, - "enthalpy_of_reaction_pred": -21.48414336281712, - "enthalpy_of_reaction_ref": -25.352843042637687, - "enthalpy_of_reaction_abs_error": 3.8686996798205655 - }, - "004095": { - "activation_energy_pred": 56.31142607831862, - "activation_energy_ref": 61.643880824616645, - "activation_energy_abs_error": 5.332454746298026, - "enthalpy_of_reaction_pred": 49.352725555130746, - "enthalpy_of_reaction_ref": 56.09089043003041, - "enthalpy_of_reaction_abs_error": 6.738164874899667 - }, - "000435": { - "activation_energy_pred": 109.0196415297105, - "activation_energy_ref": 112.01573545872816, - "activation_energy_abs_error": 2.996093929017661, - "enthalpy_of_reaction_pred": 82.423443089996, - "enthalpy_of_reaction_ref": 83.04765195946675, - "enthalpy_of_reaction_abs_error": 0.624208869470749 - }, - "008658": { - "activation_energy_pred": 85.95909351765295, - "activation_energy_ref": 86.67488343143486, - "activation_energy_abs_error": 0.7157899137819186, - "enthalpy_of_reaction_pred": 67.28995845708414, - "enthalpy_of_reaction_ref": 68.13966212639934, - "enthalpy_of_reaction_abs_error": 0.849703669315204 - }, - "002362": { - "activation_energy_pred": 81.63524076537578, - "activation_energy_ref": 82.72359409349156, - "activation_energy_abs_error": 1.0883533281157725, - "enthalpy_of_reaction_pred": 25.244994454609696, - "enthalpy_of_reaction_ref": 27.192554920038674, - "enthalpy_of_reaction_abs_error": 1.9475604654289782 - }, - "007610": { - "activation_energy_pred": 69.85724602875416, - "activation_energy_ref": 72.39754831508617, - "activation_energy_abs_error": 2.5403022863320075, - "enthalpy_of_reaction_pred": 23.961350668774685, - "enthalpy_of_reaction_ref": 26.90450718588545, - "enthalpy_of_reaction_abs_error": 2.943156517110765 - }, - "011775": { - "activation_energy_pred": 104.4705881132686, - "activation_energy_ref": 105.36468830122612, - "activation_energy_abs_error": 0.8941001879575197, - "enthalpy_of_reaction_pred": 91.36390945798485, - "enthalpy_of_reaction_ref": 87.52668935875408, - "enthalpy_of_reaction_abs_error": 3.8372200992307626 - }, - "003076": { - "activation_energy_pred": 121.51827839171165, - "activation_energy_ref": 121.86007825055276, - "activation_energy_abs_error": 0.34179985884111375, - "enthalpy_of_reaction_pred": 96.94888592965435, - "enthalpy_of_reaction_ref": 101.7375398487493, - "enthalpy_of_reaction_abs_error": 4.788653919094941 - }, - "010461": { - "activation_energy_pred": 60.91677966079442, - "activation_energy_ref": 59.900914903118974, - "activation_energy_abs_error": 1.0158647576754447, - "enthalpy_of_reaction_pred": 24.231591465795645, - "enthalpy_of_reaction_ref": 21.4210250719334, - "enthalpy_of_reaction_abs_error": 2.8105663938622456 - }, - "006504": { - "activation_energy_pred": 59.475495410035364, - "activation_energy_ref": 57.863434825325385, - "activation_energy_abs_error": 1.6120605847099796, - "enthalpy_of_reaction_pred": 30.55973012925824, - "enthalpy_of_reaction_ref": 30.085905931366142, - "enthalpy_of_reaction_abs_error": 0.4738241978920996 - }, - "002998": { - "activation_energy_pred": 114.76225846630405, - "activation_energy_ref": 117.44266755046556, - "activation_energy_abs_error": 2.6804090841615107, - "enthalpy_of_reaction_pred": 26.258397443423746, - "enthalpy_of_reaction_ref": 25.876241773192305, - "enthalpy_of_reaction_abs_error": 0.38215567023144104 - }, - "005381": { - "activation_energy_pred": 87.78321889752988, - "activation_energy_ref": 89.59463458115351, - "activation_energy_abs_error": 1.8114156836236361, - "enthalpy_of_reaction_pred": 74.11353858176153, - "enthalpy_of_reaction_ref": 70.1234699403285, - "enthalpy_of_reaction_abs_error": 3.9900686414330266 - }, - "004253": { - "activation_energy_pred": 71.11836974817561, - "activation_energy_ref": 73.51541542584891, - "activation_energy_abs_error": 2.3970456776733045, - "enthalpy_of_reaction_pred": 49.84816701634554, - "enthalpy_of_reaction_ref": 51.67369082415826, - "enthalpy_of_reaction_abs_error": 1.825523807812715 - }, - "001721": { - "activation_energy_pred": 80.28403678030008, - "activation_energy_ref": 82.27235662800376, - "activation_energy_abs_error": 1.9883198477036785, - "enthalpy_of_reaction_pred": 18.984415990416892, - "enthalpy_of_reaction_ref": 18.354652699432336, - "enthalpy_of_reaction_abs_error": 0.6297632909845561 - }, - "004061": { - "activation_energy_pred": 40.80636034946656, - "activation_energy_ref": 40.84533364485833, - "activation_energy_abs_error": 0.03897329539177008, - "enthalpy_of_reaction_pred": 39.635316895728465, - "enthalpy_of_reaction_ref": 33.93667402834399, - "enthalpy_of_reaction_abs_error": 5.6986428673844784 - }, - "001513": { - "activation_energy_pred": 77.8180895075202, - "activation_energy_ref": 80.06560217350489, - "activation_energy_abs_error": 2.2475126659846865, - "enthalpy_of_reaction_pred": 75.4872626332508, - "enthalpy_of_reaction_ref": 78.30719406015123, - "enthalpy_of_reaction_abs_error": 2.819931426900439 - }, - "003244": { - "activation_energy_pred": 86.39823481277563, - "activation_energy_ref": 86.31923002537224, - "activation_energy_abs_error": 0.07900478740339167, - "enthalpy_of_reaction_pred": 66.16395513617317, - "enthalpy_of_reaction_ref": 65.5313266607991, - "enthalpy_of_reaction_abs_error": 0.6326284753740765 - }, - "002396": { - "activation_energy_pred": 61.99774284887826, - "activation_energy_ref": 59.19108581295586, - "activation_energy_abs_error": 2.806657035922399, - "enthalpy_of_reaction_pred": 27.181720166583546, - "enthalpy_of_reaction_ref": 27.597500574076548, - "enthalpy_of_reaction_abs_error": 0.4157804074930027 - }, - "010653": { - "activation_energy_pred": 92.89527397439815, - "activation_energy_ref": 92.28495114445104, - "activation_energy_abs_error": 0.6103228299471084, - "enthalpy_of_reaction_pred": 81.22987956987345, - "enthalpy_of_reaction_ref": 79.66775773023255, - "enthalpy_of_reaction_abs_error": 1.562121839640895 - }, - "011781": { - "activation_energy_pred": 91.8818709855841, - "activation_energy_ref": 95.38364928981173, - "activation_energy_abs_error": 3.501778304227628, - "enthalpy_of_reaction_pred": 77.82934954072698, - "enthalpy_of_reaction_ref": 75.50536197653855, - "enthalpy_of_reaction_abs_error": 2.3239875641884282 - }, - "006736": { - "activation_energy_pred": 87.71565869823098, - "activation_energy_ref": 89.4784707845829, - "activation_energy_abs_error": 1.7628120863519143, - "enthalpy_of_reaction_pred": 61.50230138763436, - "enthalpy_of_reaction_ref": 65.09944974444807, - "enthalpy_of_reaction_abs_error": 3.5971483568137046 - }, - "000899": { - "activation_energy_pred": 127.04695469737635, - "activation_energy_ref": 124.46866553570726, - "activation_energy_abs_error": 2.5782891616690904, - "enthalpy_of_reaction_pred": 87.88455919639091, - "enthalpy_of_reaction_ref": 83.58281718249782, - "enthalpy_of_reaction_abs_error": 4.30174201389309 - }, - "004405": { - "activation_energy_pred": 81.36499996838393, - "activation_energy_ref": 82.17578543355921, - "activation_energy_abs_error": 0.8107854651752859, - "enthalpy_of_reaction_pred": -0.810722391033778, - "enthalpy_of_reaction_ref": -3.0136290108202957, - "enthalpy_of_reaction_abs_error": 2.2029066197865177 - }, - "001177": { - "activation_energy_pred": 75.21702183622983, - "activation_energy_ref": 77.87972985295346, - "activation_energy_abs_error": 2.6627080167236272, - "enthalpy_of_reaction_pred": 38.82459450469469, - "enthalpy_of_reaction_ref": 39.14108857040992, - "enthalpy_of_reaction_abs_error": 0.31649406571523286 - }, - "003620": { - "activation_energy_pred": 83.5269263444934, - "activation_energy_ref": 87.85303217489854, - "activation_energy_abs_error": 4.32610583040514, - "enthalpy_of_reaction_pred": 7.994623578386381, - "enthalpy_of_reaction_ref": 9.226122802414466, - "enthalpy_of_reaction_abs_error": 1.2314992240280844 - }, - "006352": { - "activation_energy_pred": 72.62721419814625, - "activation_energy_ref": 75.84911968593951, - "activation_energy_abs_error": 3.221905487793265, - "enthalpy_of_reaction_pred": 29.253566277009668, - "enthalpy_of_reaction_ref": 30.30175085927476, - "enthalpy_of_reaction_abs_error": 1.048184582265094 - }, - "007280": { - "activation_energy_pred": 114.89737886481453, - "activation_energy_ref": 119.47559762001038, - "activation_energy_abs_error": 4.578218755195849, - "enthalpy_of_reaction_pred": 30.80745085986564, - "enthalpy_of_reaction_ref": 31.777380811894545, - "enthalpy_of_reaction_abs_error": 0.969929952028906 - }, - "010237": { - "activation_energy_pred": 91.85935091917054, - "activation_energy_ref": 93.65550871830783, - "activation_energy_abs_error": 1.7961577991372906, - "enthalpy_of_reaction_pred": 82.55856348850648, - "enthalpy_of_reaction_ref": 76.96590038956492, - "enthalpy_of_reaction_abs_error": 5.592663098941557 - }, - "009128": { - "activation_energy_pred": 105.2137503050617, - "activation_energy_ref": 108.63606531309779, - "activation_energy_abs_error": 3.422315008036094, - "enthalpy_of_reaction_pred": 68.38218167837476, - "enthalpy_of_reaction_ref": 57.87186133596697, - "enthalpy_of_reaction_abs_error": 10.510320342407795 - }, - "010839": { - "activation_energy_pred": 89.87758507436956, - "activation_energy_ref": 91.33775750556379, - "activation_energy_abs_error": 1.4601724311942235, - "enthalpy_of_reaction_pred": 8.917946301517077, - "enthalpy_of_reaction_ref": 6.3885374265373684, - "enthalpy_of_reaction_abs_error": 2.5294088749797083 - }, - "003412": { - "activation_energy_pred": 99.60625376697863, - "activation_energy_ref": 104.72277863771887, - "activation_energy_abs_error": 5.11652487074025, - "enthalpy_of_reaction_pred": 20.59460073930677, - "enthalpy_of_reaction_ref": 21.633369877614314, - "enthalpy_of_reaction_abs_error": 1.0387691383075435 - }, - "006160": { - "activation_energy_pred": 98.50277051251032, - "activation_energy_ref": 97.27865905707586, - "activation_energy_abs_error": 1.2241114554344676, - "enthalpy_of_reaction_pred": 19.491117484809365, - "enthalpy_of_reaction_ref": 17.60190459835576, - "enthalpy_of_reaction_abs_error": 1.8892128864536062 - }, - "009914": { - "activation_energy_pred": 42.83316632709466, - "activation_energy_ref": 45.391147462272784, - "activation_energy_abs_error": 2.5579811351781245, - "enthalpy_of_reaction_pred": -46.95433848162065, - "enthalpy_of_reaction_ref": -44.775317656312836, - "enthalpy_of_reaction_abs_error": 2.1790208253078163 - }, - "010005": { - "activation_energy_pred": 87.69313863184652, - "activation_energy_ref": 90.82048019242939, - "activation_energy_abs_error": 3.127341560582863, - "enthalpy_of_reaction_pred": 10.246630220208317, - "enthalpy_of_reaction_ref": 11.265372833382571, - "enthalpy_of_reaction_abs_error": 1.018742613174254 - }, - "004637": { - "activation_energy_pred": 147.4050947392825, - "activation_energy_ref": 151.101356397965, - "activation_energy_abs_error": 3.696261658682488, - "enthalpy_of_reaction_pred": 61.11946025857469, - "enthalpy_of_reaction_ref": 63.240927518229, - "enthalpy_of_reaction_abs_error": 2.1214672596543096 - }, - "000297": { - "activation_energy_pred": 117.77994736633264, - "activation_energy_ref": 130.0296463847044, - "activation_energy_abs_error": 12.249699018371757, - "enthalpy_of_reaction_pred": 27.294320498680463, - "enthalpy_of_reaction_ref": 36.91285139261163, - "enthalpy_of_reaction_abs_error": 9.618530893931165 - }, - "001345": { - "activation_energy_pred": 72.44705366680864, - "activation_energy_ref": 75.13226173687144, - "activation_energy_abs_error": 2.6852080700627994, - "enthalpy_of_reaction_pred": 40.5361195524456, - "enthalpy_of_reaction_ref": 36.3103939385328, - "enthalpy_of_reaction_abs_error": 4.2257256139128 - }, - "001719": { - "activation_energy_pred": 82.31084275792819, - "activation_energy_ref": 82.07632531100535, - "activation_energy_abs_error": 0.23451744692283683, - "enthalpy_of_reaction_pred": 54.273360067483736, - "enthalpy_of_reaction_ref": 55.94414583884645, - "enthalpy_of_reaction_abs_error": 1.6707857713627163 - }, - "009574": { - "activation_energy_pred": 93.4807957012672, - "activation_energy_ref": 107.6273589306802, - "activation_energy_abs_error": 14.146563229413005, - "enthalpy_of_reaction_pred": 20.67342097175424, - "enthalpy_of_reaction_ref": 16.959573876083596, - "enthalpy_of_reaction_abs_error": 3.713847095670644 - }, - "010459": { - "activation_energy_pred": 72.35697340115439, - "activation_energy_ref": 76.59895419789245, - "activation_energy_abs_error": 4.241980796738062, - "enthalpy_of_reaction_pred": 46.72913781742682, - "enthalpy_of_reaction_ref": 40.8567494849849, - "enthalpy_of_reaction_abs_error": 5.872388332441915 - }, - "003872": { - "activation_energy_pred": 33.937740091991145, - "activation_energy_ref": 37.66356134295347, - "activation_energy_abs_error": 3.7258212509623263, - "enthalpy_of_reaction_pred": -24.558132428850513, - "enthalpy_of_reaction_ref": -24.265333207615186, - "enthalpy_of_reaction_abs_error": 0.2927992212353274 - }, - "008694": { - "activation_energy_pred": 56.570406842103694, - "activation_energy_ref": 57.80585449535283, - "activation_energy_abs_error": 1.235447653249139, - "enthalpy_of_reaction_pred": 29.411206741962815, - "enthalpy_of_reaction_ref": 29.66950741407345, - "enthalpy_of_reaction_abs_error": 0.2583006721106358 - }, - "009746": { - "activation_energy_pred": 58.552172686875565, - "activation_energy_ref": 61.05787685664836, - "activation_energy_abs_error": 2.505704169772798, - "enthalpy_of_reaction_pred": 46.436376953992294, - "enthalpy_of_reaction_ref": 45.69161837748834, - "enthalpy_of_reaction_abs_error": 0.7447585765039548 - }, - "004059": { - "activation_energy_pred": 69.51944503246341, - "activation_energy_ref": 70.0668625010585, - "activation_energy_abs_error": 0.5474174685950857, - "enthalpy_of_reaction_pred": 41.00904094724683, - "enthalpy_of_reaction_ref": 41.99172432316118, - "enthalpy_of_reaction_abs_error": 0.9826833759143483 - }, - "004865": { - "activation_energy_pred": 94.51671875652391, - "activation_energy_ref": 100.08936525392346, - "activation_energy_abs_error": 5.572646497399546, - "enthalpy_of_reaction_pred": 14.412842507561436, - "enthalpy_of_reaction_ref": 13.897252077062149, - "enthalpy_of_reaction_abs_error": 0.5155904304992873 - }, - "009322": { - "activation_energy_pred": 100.88989755278453, - "activation_energy_ref": 104.1725275227509, - "activation_energy_abs_error": 3.282629969966365, - "enthalpy_of_reaction_pred": 48.57578326368821, - "enthalpy_of_reaction_ref": 41.685136759479064, - "enthalpy_of_reaction_abs_error": 6.890646504209144 - }, - "003618": { - "activation_energy_pred": 91.90439105202677, - "activation_energy_ref": 91.75326841065544, - "activation_energy_abs_error": 0.15112264137133025, - "enthalpy_of_reaction_pred": 65.161812180595, - "enthalpy_of_reaction_ref": 64.71524371701526, - "enthalpy_of_reaction_abs_error": 0.44656846357975155 - }, - "001973": { - "activation_energy_pred": 87.31029750272864, - "activation_energy_ref": 92.53252477000933, - "activation_energy_abs_error": 5.222227267280687, - "enthalpy_of_reaction_pred": 40.01815802484634, - "enthalpy_of_reaction_ref": 40.70725000184029, - "enthalpy_of_reaction_abs_error": 0.6890919769939501 - }, - "009110": { - "activation_energy_pred": 118.2303486946912, - "activation_energy_ref": 124.86129650499788, - "activation_energy_abs_error": 6.6309478103066795, - "enthalpy_of_reaction_pred": 8.354944641090697, - "enthalpy_of_reaction_ref": 8.504245091491612, - "enthalpy_of_reaction_abs_error": 0.149300450400915 - }, - "006964": { - "activation_energy_pred": 43.46372818679083, - "activation_energy_ref": 42.153524811321404, - "activation_energy_abs_error": 1.3102033754694276, - "enthalpy_of_reaction_pred": 17.52061167321517, - "enthalpy_of_reaction_ref": 16.61799902099301, - "enthalpy_of_reaction_abs_error": 0.9026126522221602 - }, - "010801": { - "activation_energy_pred": 83.70708687586011, - "activation_energy_ref": 83.71080382188666, - "activation_energy_abs_error": 0.0037169460265431553, - "enthalpy_of_reaction_pred": 57.33608910033945, - "enthalpy_of_reaction_ref": 57.44252206780948, - "enthalpy_of_reaction_abs_error": 0.1064329674700275 - }, - "006158": { - "activation_energy_pred": 116.5075636137044, - "activation_energy_ref": 117.67589229388977, - "activation_energy_abs_error": 1.1683286801853683, - "enthalpy_of_reaction_pred": 42.49536533083301, - "enthalpy_of_reaction_ref": 43.932098693883745, - "enthalpy_of_reaction_abs_error": 1.4367333630507346 - }, - "008204": { - "activation_energy_pred": 66.34411566753988, - "activation_energy_ref": 65.76682813398656, - "activation_energy_abs_error": 0.5772875335533172, - "enthalpy_of_reaction_pred": 24.52435232923017, - "enthalpy_of_reaction_ref": 25.072353973577265, - "enthalpy_of_reaction_abs_error": 0.5480016443470959 - }, - "011329": { - "activation_energy_pred": 53.395077477180166, - "activation_energy_ref": 53.42259863266372, - "activation_energy_abs_error": 0.02752115548355505, - "enthalpy_of_reaction_pred": 43.82404924952425, - "enthalpy_of_reaction_ref": 42.395662196940975, - "enthalpy_of_reaction_abs_error": 1.4283870525832754 - }, - "000855": { - "activation_energy_pred": 70.43150772241643, - "activation_energy_ref": 73.22233732495806, - "activation_energy_abs_error": 2.790829602541635, - "enthalpy_of_reaction_pred": 65.09425198135432, - "enthalpy_of_reaction_ref": 68.76731866569025, - "enthalpy_of_reaction_abs_error": 3.673066684335936 - }, - "001987": { - "activation_energy_pred": 84.43898903441732, - "activation_energy_ref": 86.51142437304952, - "activation_energy_abs_error": 2.0724353386322036, - "enthalpy_of_reaction_pred": 19.299696920264978, - "enthalpy_of_reaction_ref": 21.956880304351216, - "enthalpy_of_reaction_abs_error": 2.657183384086238 - }, - "000069": { - "activation_energy_pred": 99.8089343647589, - "activation_energy_ref": 100.86775207339088, - "activation_energy_abs_error": 1.0588177086319774, - "enthalpy_of_reaction_pred": 37.48465055282577, - "enthalpy_of_reaction_ref": 38.08528032459435, - "enthalpy_of_reaction_abs_error": 0.6006297717685811 - }, - "005729": { - "activation_energy_pred": 82.22076249224483, - "activation_energy_ref": 83.9008775013499, - "activation_energy_abs_error": 1.6801150091050658, - "enthalpy_of_reaction_pred": 3.2091094645729754, - "enthalpy_of_reaction_ref": 4.485682849830482, - "enthalpy_of_reaction_abs_error": 1.2765733852575067 - }, - "001389": { - "activation_energy_pred": 100.86737748637097, - "activation_energy_ref": 103.73748714302201, - "activation_energy_abs_error": 2.8701096566510387, - "enthalpy_of_reaction_pred": 31.449272752797697, - "enthalpy_of_reaction_ref": 30.674159520684043, - "enthalpy_of_reaction_abs_error": 0.7751132321136538 - }, - "011927": { - "activation_energy_pred": 61.71624201865052, - "activation_energy_ref": 74.9545105859288, - "activation_energy_abs_error": 13.238268567278283, - "enthalpy_of_reaction_pred": 16.912569879961666, - "enthalpy_of_reaction_ref": 19.321017316891812, - "enthalpy_of_reaction_abs_error": 2.408447436930146 - }, - "006990": { - "activation_energy_pred": 110.84376690958743, - "activation_energy_ref": 109.68369221614557, - "activation_energy_abs_error": 1.1600746934418567, - "enthalpy_of_reaction_pred": 32.36133544272161, - "enthalpy_of_reaction_ref": 34.7035211372131, - "enthalpy_of_reaction_abs_error": 2.3421856944914907 - }, - "007842": { - "activation_energy_pred": 83.03148488330771, - "activation_energy_ref": 85.2421229792526, - "activation_energy_abs_error": 2.210638095944887, - "enthalpy_of_reaction_pred": 51.751112628669944, - "enthalpy_of_reaction_ref": 54.02968421991682, - "enthalpy_of_reaction_abs_error": 2.278571591246873 - }, - "008036": { - "activation_energy_pred": 111.94725016405573, - "activation_energy_ref": 125.37761479540495, - "activation_energy_abs_error": 13.43036463134922, - "enthalpy_of_reaction_pred": 14.570482972456375, - "enthalpy_of_reaction_ref": 15.328778029914247, - "enthalpy_of_reaction_abs_error": 0.7582950574578717 - }, - "008452": { - "activation_energy_pred": 126.90057426562998, - "activation_energy_ref": 133.36178952924092, - "activation_energy_abs_error": 6.461215263610939, - "enthalpy_of_reaction_pred": 34.00530029123183, - "enthalpy_of_reaction_ref": 36.451654599106405, - "enthalpy_of_reaction_abs_error": 2.4463543078745715 - }, - "002168": { - "activation_energy_pred": 46.99937861444778, - "activation_energy_ref": 47.069791468791664, - "activation_energy_abs_error": 0.07041285434388556, - "enthalpy_of_reaction_pred": 18.44393439637497, - "enthalpy_of_reaction_ref": 15.204246834065998, - "enthalpy_of_reaction_abs_error": 3.2396875623089727 - }, - "009580": { - "activation_energy_pred": 88.34622055795626, - "activation_energy_ref": 93.0683400928101, - "activation_energy_abs_error": 4.722119534853846, - "enthalpy_of_reaction_pred": 39.511456530424766, - "enthalpy_of_reaction_ref": 40.997443316242425, - "enthalpy_of_reaction_abs_error": 1.4859867858176585 - }, - "003886": { - "activation_energy_pred": 86.67973564303247, - "activation_energy_ref": 89.07717842786224, - "activation_energy_abs_error": 2.3974427848297637, - "enthalpy_of_reaction_pred": 10.471830884373048, - "enthalpy_of_reaction_ref": 11.129890279844403, - "enthalpy_of_reaction_abs_error": 0.658059395471355 - }, - "002954": { - "activation_energy_pred": 81.61272069896222, - "activation_energy_ref": 86.25201366021065, - "activation_energy_abs_error": 4.6392929612484295, - "enthalpy_of_reaction_pred": 15.26860503142234, - "enthalpy_of_reaction_ref": 15.830932616285281, - "enthalpy_of_reaction_abs_error": 0.5623275848629419 - }, - "003288": { - "activation_energy_pred": 131.95632917646435, - "activation_energy_ref": 134.80753591301618, - "activation_energy_abs_error": 2.8512067365518305, - "enthalpy_of_reaction_pred": 67.51515912127797, - "enthalpy_of_reaction_ref": 65.55627103996812, - "enthalpy_of_reaction_abs_error": 1.9588880813098513 - }, - "008660": { - "activation_energy_pred": 102.10598113937886, - "activation_energy_ref": 102.5963716856204, - "activation_energy_abs_error": 0.4903905462415423, - "enthalpy_of_reaction_pred": 26.979039568803273, - "enthalpy_of_reaction_ref": 25.513711742009036, - "enthalpy_of_reaction_abs_error": 1.465327826794237 - }, - "007628": { - "activation_energy_pred": 59.37415511117433, - "activation_energy_ref": 61.66152356661041, - "activation_energy_abs_error": 2.2873684554360807, - "enthalpy_of_reaction_pred": -19.27717685382231, - "enthalpy_of_reaction_ref": -14.26739731192356, - "enthalpy_of_reaction_abs_error": 5.009779541898752 - }, - "005943": { - "activation_energy_pred": 100.13547532778466, - "activation_energy_ref": 108.13874970312463, - "activation_energy_abs_error": 8.00327437533997, - "enthalpy_of_reaction_pred": -1.722785080986796, - "enthalpy_of_reaction_ref": -2.250309948285576, - "enthalpy_of_reaction_abs_error": 0.52752486729878 - }, - "004891": { - "activation_energy_pred": 110.4271456808201, - "activation_energy_ref": 112.69167753253714, - "activation_energy_abs_error": 2.264531851717038, - "enthalpy_of_reaction_pred": 25.841776214685524, - "enthalpy_of_reaction_ref": 25.775280459813075, - "enthalpy_of_reaction_abs_error": 0.06649575487244874 - }, - "007889": { - "activation_energy_pred": 86.0491737833072, - "activation_energy_ref": 88.86519738935749, - "activation_energy_abs_error": 2.816023606050294, - "enthalpy_of_reaction_pred": 13.106678655283758, - "enthalpy_of_reaction_ref": 14.315169543697266, - "enthalpy_of_reaction_abs_error": 1.2084908884135075 - }, - "003415": { - "activation_energy_pred": 54.92644199359347, - "activation_energy_ref": 58.76327597361524, - "activation_energy_abs_error": 3.8368339800217655, - "enthalpy_of_reaction_pred": 29.81656793746515, - "enthalpy_of_reaction_ref": 28.01764858578099, - "enthalpy_of_reaction_abs_error": 1.7989193516841624 - }, - "009913": { - "activation_energy_pred": 69.27172430188511, - "activation_energy_ref": 70.72185040274053, - "activation_energy_abs_error": 1.4501261008554138, - "enthalpy_of_reaction_pred": 9.525988094857894, - "enthalpy_of_reaction_ref": 11.196832235058537, - "enthalpy_of_reaction_abs_error": 1.6708441402006429 - }, - "006167": { - "activation_energy_pred": 68.6073823425395, - "activation_energy_ref": 69.7351042155351, - "activation_energy_abs_error": 1.1277218729956076, - "enthalpy_of_reaction_pred": 62.67334484140156, - "enthalpy_of_reaction_ref": 66.63795695980662, - "enthalpy_of_reaction_abs_error": 3.964612118405057 - }, - "010002": { - "activation_energy_pred": 87.69313863181742, - "activation_energy_ref": 88.16665455867769, - "activation_energy_abs_error": 0.4735159268602729, - "enthalpy_of_reaction_pred": 64.24974949064199, - "enthalpy_of_reaction_ref": 40.081732955994084, - "enthalpy_of_reaction_abs_error": 24.168016534647904 - }, - "004630": { - "activation_energy_pred": 75.26206196908606, - "activation_energy_ref": 72.96662032103632, - "activation_energy_abs_error": 2.2954416480497457, - "enthalpy_of_reaction_pred": 47.65246054058662, - "enthalpy_of_reaction_ref": 49.422031103022164, - "enthalpy_of_reaction_abs_error": 1.769570562435547 - }, - "000290": { - "activation_energy_pred": 72.70603443062282, - "activation_energy_ref": 79.16674452080042, - "activation_energy_abs_error": 6.460710090177599, - "enthalpy_of_reaction_pred": -22.779047181858914, - "enthalpy_of_reaction_ref": -22.782538979576202, - "enthalpy_of_reaction_abs_error": 0.0034917977172881365 - }, - "001342": { - "activation_energy_pred": 67.30121849029092, - "activation_energy_ref": 69.39519947688677, - "activation_energy_abs_error": 2.0939809865958523, - "enthalpy_of_reaction_pred": 60.61275876412401, - "enthalpy_of_reaction_ref": 54.554270574852126, - "enthalpy_of_reaction_abs_error": 6.058488189271884 - }, - "004402": { - "activation_energy_pred": 60.06101713690441, - "activation_energy_ref": 62.61003510095179, - "activation_energy_abs_error": 2.54901796404738, - "enthalpy_of_reaction_pred": 44.961312603612896, - "enthalpy_of_reaction_ref": 45.823019484087126, - "enthalpy_of_reaction_abs_error": 0.8617068804742303 - }, - "001170": { - "activation_energy_pred": 79.2931538578996, - "activation_energy_ref": 81.79376376656, - "activation_energy_abs_error": 2.500609908660408, - "enthalpy_of_reaction_pred": 55.86102474996005, - "enthalpy_of_reaction_ref": 55.997297269903356, - "enthalpy_of_reaction_abs_error": 0.13627251994330436 - }, - "003627": { - "activation_energy_pred": 60.81543936190428, - "activation_energy_ref": 65.0728233261616, - "activation_energy_abs_error": 4.257383964257315, - "enthalpy_of_reaction_pred": -22.936687646782957, - "enthalpy_of_reaction_ref": -22.589069407171337, - "enthalpy_of_reaction_abs_error": 0.3476182396116201 - }, - "006355": { - "activation_energy_pred": 70.0148864936782, - "activation_energy_ref": 71.74071227255627, - "activation_energy_abs_error": 1.725825778878061, - "enthalpy_of_reaction_pred": 12.723837526194984, - "enthalpy_of_reaction_ref": 13.306776978773996, - "enthalpy_of_reaction_abs_error": 0.5829394525790121 - }, - "010230": { - "activation_energy_pred": 132.21530994027853, - "activation_energy_ref": 133.57944846147439, - "activation_energy_abs_error": 1.364138521195855, - "enthalpy_of_reaction_pred": 80.73443810865865, - "enthalpy_of_reaction_ref": 73.66305961451144, - "enthalpy_of_reaction_abs_error": 7.071378494147211 - }, - "007287": { - "activation_energy_pred": 76.38806528999703, - "activation_energy_ref": 75.62196722591761, - "activation_energy_abs_error": 0.766098064079415, - "enthalpy_of_reaction_pred": 11.642874338140246, - "enthalpy_of_reaction_ref": 13.045808787515853, - "enthalpy_of_reaction_abs_error": 1.402934449375607 - }, - "004066": { - "activation_energy_pred": 88.27866035868647, - "activation_energy_ref": 93.27950292173773, - "activation_energy_abs_error": 5.000842563051265, - "enthalpy_of_reaction_pred": 83.23416548105888, - "enthalpy_of_reaction_ref": 83.93839346774621, - "enthalpy_of_reaction_abs_error": 0.7042279866873287 - }, - "001514": { - "activation_energy_pred": 68.01060058246367, - "activation_energy_ref": 69.9080541661242, - "activation_energy_abs_error": 1.8974535836605355, - "enthalpy_of_reaction_pred": -24.681992794183316, - "enthalpy_of_reaction_ref": -23.482812732312595, - "enthalpy_of_reaction_abs_error": 1.1991800618707202 - }, - "005988": { - "activation_energy_pred": 104.718308843876, - "activation_energy_ref": 105.34884607212734, - "activation_energy_abs_error": 0.6305372282513417, - "enthalpy_of_reaction_pred": 94.69687928783242, - "enthalpy_of_reaction_ref": 96.30890450807055, - "enthalpy_of_reaction_abs_error": 1.612025220238138 - }, - "003243": { - "activation_energy_pred": 118.16278849542141, - "activation_energy_ref": 119.32967500347877, - "activation_energy_abs_error": 1.1668865080573596, - "enthalpy_of_reaction_pred": 20.966181835188763, - "enthalpy_of_reaction_ref": 21.59490455230116, - "enthalpy_of_reaction_abs_error": 0.6287227171123959 - }, - "002391": { - "activation_energy_pred": 85.58751242174185, - "activation_energy_ref": 91.07904213594156, - "activation_energy_abs_error": 5.491529714199714, - "enthalpy_of_reaction_pred": 53.14735674657277, - "enthalpy_of_reaction_ref": 52.279659632826224, - "enthalpy_of_reaction_abs_error": 0.8676971137465443 - }, - "009779": { - "activation_energy_pred": 95.03468028412317, - "activation_energy_ref": 95.07829685305478, - "activation_energy_abs_error": 0.043616568931611255, - "enthalpy_of_reaction_pred": -2.9276086343452334, - "enthalpy_of_reaction_ref": -1.2504078372439835, - "enthalpy_of_reaction_abs_error": 1.67720079710125 - }, - "010654": { - "activation_energy_pred": 84.58536946616368, - "activation_energy_ref": 85.01359150453936, - "activation_energy_abs_error": 0.4282220383756794, - "enthalpy_of_reaction_pred": 75.93766396163846, - "enthalpy_of_reaction_ref": 73.94666690353188, - "enthalpy_of_reaction_abs_error": 1.9909970581065863 - }, - "006731": { - "activation_energy_pred": 129.31022137237596, - "activation_energy_ref": 137.2744459968235, - "activation_energy_abs_error": 7.9642246244475245, - "enthalpy_of_reaction_pred": 27.046599768073065, - "enthalpy_of_reaction_ref": 26.90635959384963, - "enthalpy_of_reaction_abs_error": 0.14024017422343604 - }, - "011786": { - "activation_energy_pred": 53.64279820775846, - "activation_energy_ref": 53.47703413624549, - "activation_energy_abs_error": 0.16576407151296735, - "enthalpy_of_reaction_pred": 7.296501519449521, - "enthalpy_of_reaction_ref": 7.9883017380198, - "enthalpy_of_reaction_abs_error": 0.691800218570279 - }, - "003071": { - "activation_energy_pred": 60.10605726973154, - "activation_energy_ref": 62.55771794368047, - "activation_energy_abs_error": 2.451660673948936, - "enthalpy_of_reaction_pred": 20.380660108319717, - "enthalpy_of_reaction_ref": 21.518922193878097, - "enthalpy_of_reaction_abs_error": 1.138262085558381 - }, - "008499": { - "activation_energy_pred": 124.76116795593407, - "activation_energy_ref": 125.86265042194282, - "activation_energy_abs_error": 1.101482466008747, - "enthalpy_of_reaction_pred": 47.22457927864161, - "enthalpy_of_reaction_ref": 48.77686002192786, - "enthalpy_of_reaction_abs_error": 1.5522807432862464 - }, - "010466": { - "activation_energy_pred": 97.01644612889504, - "activation_energy_ref": 102.89265052395058, - "activation_energy_abs_error": 5.876204395055538, - "enthalpy_of_reaction_pred": 74.51889977726387, - "enthalpy_of_reaction_ref": 65.02283021295443, - "enthalpy_of_reaction_abs_error": 9.496069564309437 - }, - "006503": { - "activation_energy_pred": 61.457261254807236, - "activation_energy_ref": 60.86752167646773, - "activation_energy_abs_error": 0.5897395783395041, - "enthalpy_of_reaction_pred": 11.462713806773536, - "enthalpy_of_reaction_ref": 9.90820888397866, - "enthalpy_of_reaction_abs_error": 1.5545049227948766 - }, - "005386": { - "activation_energy_pred": 120.04321404133225, - "activation_energy_ref": 121.30241455472424, - "activation_energy_abs_error": 1.2592005133919884, - "enthalpy_of_reaction_pred": 109.67272345584934, - "enthalpy_of_reaction_ref": 107.8490589610301, - "enthalpy_of_reaction_abs_error": 1.8236644948192406 - }, - "004254": { - "activation_energy_pred": 62.62830470857443, - "activation_energy_ref": 63.85828411736293, - "activation_energy_abs_error": 1.2299794087884948, - "enthalpy_of_reaction_pred": -4.504013283614768, - "enthalpy_of_reaction_ref": -5.729697746282909, - "enthalpy_of_reaction_abs_error": 1.2256844626681414 - }, - "001726": { - "activation_energy_pred": 88.90922221841174, - "activation_energy_ref": 89.46395812244737, - "activation_energy_abs_error": 0.5547359040356241, - "enthalpy_of_reaction_pred": 86.45453497883864, - "enthalpy_of_reaction_ref": 86.29504474429996, - "enthalpy_of_reaction_abs_error": 0.15949023453867994 - }, - "005140": { - "activation_energy_pred": 66.69317669703742, - "activation_energy_ref": 68.80238094454398, - "activation_energy_abs_error": 2.109204247506568, - "enthalpy_of_reaction_pred": 48.31680249990313, - "enthalpy_of_reaction_ref": 48.03846067743143, - "enthalpy_of_reaction_abs_error": 0.27834182247170247 - }, - "004092": { - "activation_energy_pred": 35.49162467481801, - "activation_energy_ref": 36.46263795980485, - "activation_energy_abs_error": 0.9710132849868387, - "enthalpy_of_reaction_pred": -7.746902847808087, - "enthalpy_of_reaction_ref": -7.328321747598238, - "enthalpy_of_reaction_abs_error": 0.41858110020984896 - }, - "000432": { - "activation_energy_pred": 66.78325696269167, - "activation_energy_ref": 68.2984508202062, - "activation_energy_abs_error": 1.5151938575145323, - "enthalpy_of_reaction_pred": 54.90392192717991, - "enthalpy_of_reaction_ref": 51.08894200055511, - "enthalpy_of_reaction_abs_error": 3.814979926624801 - }, - "002365": { - "activation_energy_pred": 61.986482815642375, - "activation_energy_ref": 63.57280685023579, - "activation_energy_abs_error": 1.5863240345934173, - "enthalpy_of_reaction_pred": 39.6127968293149, - "enthalpy_of_reaction_ref": 39.46623089823697, - "enthalpy_of_reaction_abs_error": 0.14656593107793014 - }, - "007617": { - "activation_energy_pred": 80.6443578429753, - "activation_energy_ref": 84.29062914350652, - "activation_energy_abs_error": 3.6462713005312253, - "enthalpy_of_reaction_pred": 48.10286186891608, - "enthalpy_of_reaction_ref": 52.33964470450883, - "enthalpy_of_reaction_abs_error": 4.236782835592749 - }, - "011772": { - "activation_energy_pred": 63.596667564532254, - "activation_energy_ref": 66.01225115917623, - "activation_energy_abs_error": 2.4155835946439765, - "enthalpy_of_reaction_pred": 15.831606691877823, - "enthalpy_of_reaction_ref": 18.66969193686964, - "enthalpy_of_reaction_abs_error": 2.8380852449918166 - }, - "003085": { - "activation_energy_pred": 120.5048754028976, - "activation_energy_ref": 132.115029278968, - "activation_energy_abs_error": 11.610153876070399, - "enthalpy_of_reaction_pred": 113.14081368420739, - "enthalpy_of_reaction_ref": 110.8480089570221, - "enthalpy_of_reaction_abs_error": 2.2928047271852847 - }, - "002157": { - "activation_energy_pred": 94.26899802591652, - "activation_energy_ref": 95.88527632894693, - "activation_energy_abs_error": 1.6162783030304126, - "enthalpy_of_reaction_pred": 87.53549816692248, - "enthalpy_of_reaction_ref": 87.22818593660486, - "enthalpy_of_reaction_abs_error": 0.30731223031762056 - }, - "007425": { - "activation_energy_pred": 89.66364444341161, - "activation_energy_ref": 103.2723382950062, - "activation_energy_abs_error": 13.60869385159458, - "enthalpy_of_reaction_pred": 0.7882023246202152, - "enthalpy_of_reaction_ref": 1.0840995721810032, - "enthalpy_of_reaction_abs_error": 0.29589724756078795 - }, - "010492": { - "activation_energy_pred": 74.72158037504414, - "activation_energy_ref": 76.76917071730713, - "activation_energy_abs_error": 2.0475903422629926, - "enthalpy_of_reaction_pred": 45.49053416441893, - "enthalpy_of_reaction_ref": 46.80695486813784, - "enthalpy_of_reaction_abs_error": 1.3164207037189044 - }, - "011540": { - "activation_energy_pred": 111.0464475073386, - "activation_energy_ref": 115.13416469751974, - "activation_energy_abs_error": 4.087717190181138, - "enthalpy_of_reaction_pred": 1.2048235533584375, - "enthalpy_of_reaction_ref": 1.5046787456667516, - "enthalpy_of_reaction_abs_error": 0.29985519230831414 - }, - "005372": { - "activation_energy_pred": 86.20681424823124, - "activation_energy_ref": 86.54068965680199, - "activation_energy_abs_error": 0.3338754085707478, - "enthalpy_of_reaction_pred": 58.48461248763488, - "enthalpy_of_reaction_ref": 55.446874844812555, - "enthalpy_of_reaction_abs_error": 3.0377376428223215 - }, - "000600": { - "activation_energy_pred": 51.8974930603581, - "activation_energy_ref": 52.914706162613584, - "activation_energy_abs_error": 1.0172131022554822, - "enthalpy_of_reaction_pred": 14.897023935540346, - "enthalpy_of_reaction_ref": 15.079942984884838, - "enthalpy_of_reaction_abs_error": 0.1829190493444912 - }, - "011918": { - "activation_energy_pred": 97.60196785579319, - "activation_energy_ref": 101.68588119995547, - "activation_energy_abs_error": 4.0839133441622835, - "enthalpy_of_reaction_pred": 92.08455158336437, - "enthalpy_of_reaction_ref": 96.22483995347284, - "enthalpy_of_reaction_abs_error": 4.140288370108465 - }, - "002533": { - "activation_energy_pred": 66.7607368962781, - "activation_energy_ref": 65.76202015654417, - "activation_energy_abs_error": 0.9987167397339363, - "enthalpy_of_reaction_pred": 41.932363670377526, - "enthalpy_of_reaction_ref": 42.12285898916889, - "enthalpy_of_reaction_abs_error": 0.1904953187913634 - }, - "008009": { - "activation_energy_pred": 80.75695817507221, - "activation_energy_ref": 81.88750188139966, - "activation_energy_abs_error": 1.130543706327444, - "enthalpy_of_reaction_pred": 18.71417519339593, - "enthalpy_of_reaction_ref": 18.61818884764216, - "enthalpy_of_reaction_abs_error": 0.09598634575377218 - }, - "011124": { - "activation_energy_pred": 86.87115620757686, - "activation_energy_ref": 89.47979671202484, - "activation_energy_abs_error": 2.608640504447976, - "enthalpy_of_reaction_pred": 78.70763213103055, - "enthalpy_of_reaction_ref": 78.57617862187908, - "enthalpy_of_reaction_abs_error": 0.13145350915146992 - }, - "006193": { - "activation_energy_pred": 85.45239202323137, - "activation_energy_ref": 86.61115181454807, - "activation_energy_abs_error": 1.1587597913166974, - "enthalpy_of_reaction_pred": 29.30986644307268, - "enthalpy_of_reaction_ref": 30.80314772791462, - "enthalpy_of_reaction_abs_error": 1.4932812848419417 - }, - "007041": { - "activation_energy_pred": 79.4733143892663, - "activation_energy_ref": 78.72960675344802, - "activation_energy_abs_error": 0.7437076358182821, - "enthalpy_of_reaction_pred": 69.20416410264443, - "enthalpy_of_reaction_ref": 70.63037383192568, - "enthalpy_of_reaction_abs_error": 1.4262097292812541 - }, - "008835": { - "activation_energy_pred": 98.05236918412265, - "activation_energy_ref": 101.1218260693131, - "activation_energy_abs_error": 3.069456885190448, - "enthalpy_of_reaction_pred": 81.43256016762462, - "enthalpy_of_reaction_ref": 78.27682881502551, - "enthalpy_of_reaction_abs_error": 3.155731352599105 - }, - "005716": { - "activation_energy_pred": 50.489988909248495, - "activation_energy_ref": 44.18235856186948, - "activation_energy_abs_error": 6.307630347379018, - "enthalpy_of_reaction_pred": 1.1260033209109679, - "enthalpy_of_reaction_ref": 0.10655926240724511, - "enthalpy_of_reaction_abs_error": 1.0194440585037228 - }, - "000264": { - "activation_energy_pred": 46.222436323034344, - "activation_energy_ref": 48.397247112734476, - "activation_energy_abs_error": 2.174810789700132, - "enthalpy_of_reaction_pred": -29.895388169941725, - "enthalpy_of_reaction_ref": -29.404464866704075, - "enthalpy_of_reaction_abs_error": 0.49092330323765054 - }, - "005524": { - "activation_energy_pred": 70.66796841981704, - "activation_energy_ref": 71.6983952941955, - "activation_energy_abs_error": 1.0304268743784633, - "enthalpy_of_reaction_pred": 24.63695266135619, - "enthalpy_of_reaction_ref": 23.74109468111419, - "enthalpy_of_reaction_abs_error": 0.895857980241999 - }, - "000056": { - "activation_energy_pred": 66.55805629849783, - "activation_energy_ref": 68.3608019790554, - "activation_energy_abs_error": 1.802745680557564, - "enthalpy_of_reaction_pred": 14.502922773215687, - "enthalpy_of_reaction_ref": 13.682351613679202, - "enthalpy_of_reaction_abs_error": 0.8205711595364846 - }, - "001184": { - "activation_energy_pred": 71.20845001382986, - "activation_energy_ref": 73.96196608594619, - "activation_energy_abs_error": 2.7535160721163265, - "enthalpy_of_reaction_pred": 14.987104201194597, - "enthalpy_of_reaction_ref": 17.343438412761316, - "enthalpy_of_reaction_abs_error": 2.3563342115667183 - }, - "002701": { - "activation_energy_pred": 100.12421529457788, - "activation_energy_ref": 100.32469874282833, - "activation_energy_abs_error": 0.20048344825045206, - "enthalpy_of_reaction_pred": 26.190837244183058, - "enthalpy_of_reaction_ref": 26.34839519544039, - "enthalpy_of_reaction_abs_error": 0.1575579512573313 - }, - "011316": { - "activation_energy_pred": 105.07862990655121, - "activation_energy_ref": 106.08290970281814, - "activation_energy_abs_error": 1.0042797962669283, - "enthalpy_of_reaction_pred": 20.234279676602455, - "enthalpy_of_reaction_ref": 22.192813127563568, - "enthalpy_of_reaction_abs_error": 1.958533450961113 - }, - "007273": { - "activation_energy_pred": 55.84976471672417, - "activation_energy_ref": 56.164074347296264, - "activation_energy_abs_error": 0.3143096305720974, - "enthalpy_of_reaction_pred": 23.916310535976663, - "enthalpy_of_reaction_ref": 24.99289182430948, - "enthalpy_of_reaction_abs_error": 1.076581288332818 - }, - "006301": { - "activation_energy_pred": 88.36874062436982, - "activation_energy_ref": 91.60057082559797, - "activation_energy_abs_error": 3.2318302012281492, - "enthalpy_of_reaction_pred": 16.180667721346254, - "enthalpy_of_reaction_ref": 19.277191743109142, - "enthalpy_of_reaction_abs_error": 3.096524021762889 - }, - "010264": { - "activation_energy_pred": 100.7322570878896, - "activation_energy_ref": 95.94570247703814, - "activation_energy_abs_error": 4.786554610851454, - "enthalpy_of_reaction_pred": 85.71137278707465, - "enthalpy_of_reaction_ref": 85.7491727040615, - "enthalpy_of_reaction_abs_error": 0.03779991698684171 - }, - "009349": { - "activation_energy_pred": 89.22450314825983, - "activation_energy_ref": 98.3519509084872, - "activation_energy_abs_error": 9.12744776022737, - "enthalpy_of_reaction_pred": -19.220876687788405, - "enthalpy_of_reaction_ref": -15.434150295477593, - "enthalpy_of_reaction_abs_error": 3.786726392310811 - }, - "003673": { - "activation_energy_pred": 66.15269510296639, - "activation_energy_ref": 67.27533293023589, - "activation_energy_abs_error": 1.1226378272695001, - "enthalpy_of_reaction_pred": -10.764591747836675, - "enthalpy_of_reaction_ref": -10.473426224896684, - "enthalpy_of_reaction_abs_error": 0.2911655229399912 - }, - "001124": { - "activation_energy_pred": 75.57734289893415, - "activation_energy_ref": 78.75816495961044, - "activation_energy_abs_error": 3.1808220606762916, - "enthalpy_of_reaction_pred": 40.26587875545374, - "enthalpy_of_reaction_ref": 41.08405173145002, - "enthalpy_of_reaction_abs_error": 0.8181729759962764 - }, - "004456": { - "activation_energy_pred": 113.0732534849667, - "activation_energy_ref": 113.75334508510423, - "activation_energy_abs_error": 0.6800916001375299, - "enthalpy_of_reaction_pred": 39.286255866260035, - "enthalpy_of_reaction_ref": 35.7257196631399, - "enthalpy_of_reaction_abs_error": 3.5605362031201366 - }, - "005584": { - "activation_energy_pred": 82.89636448479723, - "activation_energy_ref": 92.36665776956943, - "activation_energy_abs_error": 9.470293284772197, - "enthalpy_of_reaction_pred": -16.991390112409135, - "enthalpy_of_reaction_ref": -16.17997571232263, - "enthalpy_of_reaction_abs_error": 0.8114144000865053 - }, - "001918": { - "activation_energy_pred": 111.67700936703477, - "activation_energy_ref": 114.84850331909547, - "activation_energy_abs_error": 3.1714939520607004, - "enthalpy_of_reaction_pred": 27.125420000520535, - "enthalpy_of_reaction_ref": 26.846643347176723, - "enthalpy_of_reaction_abs_error": 0.27877665334381163 - }, - "001316": { - "activation_energy_pred": 54.63368113015895, - "activation_energy_ref": 56.479195035411976, - "activation_energy_abs_error": 1.8455139052530285, - "enthalpy_of_reaction_pred": 49.71304661783506, - "enthalpy_of_reaction_ref": 52.92017942556413, - "enthalpy_of_reaction_abs_error": 3.2071328077290673 - }, - "004664": { - "activation_energy_pred": 109.76280372153269, - "activation_energy_ref": 116.65192318736808, - "activation_energy_abs_error": 6.8891194658353925, - "enthalpy_of_reaction_pred": 98.70545111026149, - "enthalpy_of_reaction_ref": 111.92364154415554, - "enthalpy_of_reaction_abs_error": 13.218190433894051 - }, - "006133": { - "activation_energy_pred": 87.17517710421816, - "activation_energy_ref": 87.99793916734052, - "activation_energy_abs_error": 0.8227620631223544, - "enthalpy_of_reaction_pred": 50.01706751444726, - "enthalpy_of_reaction_ref": 48.7826254532265, - "enthalpy_of_reaction_abs_error": 1.2344420612207614 - }, - "011184": { - "activation_energy_pred": 90.21538607066032, - "activation_energy_ref": 94.33811111468822, - "activation_energy_abs_error": 4.122725044027902, - "enthalpy_of_reaction_pred": 82.15320229300414, - "enthalpy_of_reaction_ref": 84.43694991484517, - "enthalpy_of_reaction_abs_error": 2.28374762184103 - }, - "009947": { - "activation_energy_pred": 59.79077633988345, - "activation_energy_ref": 62.017234076105524, - "activation_energy_abs_error": 2.2264577362220734, - "enthalpy_of_reaction_pred": 14.570482972456375, - "enthalpy_of_reaction_ref": 15.098907575535122, - "enthalpy_of_reaction_abs_error": 0.5284246030787472 - }, - "008895": { - "activation_energy_pred": 76.5231856884784, - "activation_energy_ref": 79.446060837392, - "activation_energy_abs_error": 2.9228751489135902, - "enthalpy_of_reaction_pred": 48.44066286520683, - "enthalpy_of_reaction_ref": 40.60570083762286, - "enthalpy_of_reaction_abs_error": 7.83496202758397 - }, - "010056": { - "activation_energy_pred": 81.45508023403818, - "activation_energy_ref": 83.84442411563941, - "activation_energy_abs_error": 2.389343881601235, - "enthalpy_of_reaction_pred": -5.4048159403319005, - "enthalpy_of_reaction_ref": -4.450120320456335, - "enthalpy_of_reaction_abs_error": 0.9546956198755652 - }, - "002593": { - "activation_energy_pred": 127.84641705520335, - "activation_energy_ref": 129.21276568813482, - "activation_energy_abs_error": 1.3663486329314765, - "enthalpy_of_reaction_pred": 88.83040198596427, - "enthalpy_of_reaction_ref": 93.18542344169691, - "enthalpy_of_reaction_abs_error": 4.35502145573264 - }, - "003441": { - "activation_energy_pred": 82.37840295716887, - "activation_energy_ref": 83.94184866020805, - "activation_energy_abs_error": 1.5634457030391786, - "enthalpy_of_reaction_pred": 48.474442964827176, - "enthalpy_of_reaction_ref": 49.957282922347076, - "enthalpy_of_reaction_abs_error": 1.4828399575199 - }, - "001772": { - "activation_energy_pred": 77.58162881014869, - "activation_energy_ref": 78.94706444337498, - "activation_energy_abs_error": 1.3654356332262978, - "enthalpy_of_reaction_pred": 52.79829571710434, - "enthalpy_of_reaction_ref": 46.4467728518357, - "enthalpy_of_reaction_abs_error": 6.351522865268635 - }, - "004200": { - "activation_energy_pred": 108.58050023458782, - "activation_energy_ref": 109.41199587236042, - "activation_energy_abs_error": 0.8314956377726048, - "enthalpy_of_reaction_pred": 5.089535010483814, - "enthalpy_of_reaction_ref": 6.0669708358473144, - "enthalpy_of_reaction_abs_error": 0.9774358253635 - }, - "003819": { - "activation_energy_pred": 82.81754425232066, - "activation_energy_ref": 86.27848439343506, - "activation_energy_abs_error": 3.4609401411144063, - "enthalpy_of_reaction_pred": 31.190291988983518, - "enthalpy_of_reaction_ref": 33.13994247201481, - "enthalpy_of_reaction_abs_error": 1.9496504830312915 - }, - "010432": { - "activation_energy_pred": 91.8818709855841, - "activation_energy_ref": 97.7304206811823, - "activation_energy_abs_error": 5.848549695598194, - "enthalpy_of_reaction_pred": 88.16606002658955, - "enthalpy_of_reaction_ref": 88.16738152838661, - "enthalpy_of_reaction_abs_error": 0.0013215017970651388 - }, - "007485": { - "activation_energy_pred": 91.47650979008176, - "activation_energy_ref": 93.21924413036322, - "activation_energy_abs_error": 1.7427343402814586, - "enthalpy_of_reaction_pred": 79.22559365865891, - "enthalpy_of_reaction_ref": 79.79302129230928, - "enthalpy_of_reaction_abs_error": 0.5674276336503681 - }, - "006557": { - "activation_energy_pred": 65.75859394067083, - "activation_energy_ref": 69.25519985935534, - "activation_energy_abs_error": 3.4966059186845087, - "enthalpy_of_reaction_pred": 32.90181703673443, - "enthalpy_of_reaction_ref": 40.074780402326724, - "enthalpy_of_reaction_abs_error": 7.172963365592295 - }, - "003025": { - "activation_energy_pred": 71.54625101009151, - "activation_energy_ref": 73.5843352281372, - "activation_energy_abs_error": 2.0380842180456966, - "enthalpy_of_reaction_pred": 15.527585795236519, - "enthalpy_of_reaction_ref": 16.770603985671187, - "enthalpy_of_reaction_abs_error": 1.2430181904346682 - }, - "010600": { - "activation_energy_pred": 77.67170907583204, - "activation_energy_ref": 92.62161573805497, - "activation_energy_abs_error": 14.94990666222293, - "enthalpy_of_reaction_pred": -3.445570161944488, - "enthalpy_of_reaction_ref": -2.1274255882308353, - "enthalpy_of_reaction_abs_error": 1.3181445737136528 - }, - "006765": { - "activation_energy_pred": 96.04808327293722, - "activation_energy_ref": 100.65457588041318, - "activation_energy_abs_error": 4.606492607475957, - "enthalpy_of_reaction_pred": 73.19021585863084, - "enthalpy_of_reaction_ref": 71.62006623874186, - "enthalpy_of_reaction_abs_error": 1.57014961988898 - }, - "003217": { - "activation_energy_pred": 91.71297048745328, - "activation_energy_ref": 96.80755476787454, - "activation_energy_abs_error": 5.094584280421259, - "enthalpy_of_reaction_pred": -5.967817600787384, - "enthalpy_of_reaction_ref": -4.879867156036198, - "enthalpy_of_reaction_abs_error": 1.0879504447511863 - }, - "001540": { - "activation_energy_pred": 87.77195886429399, - "activation_energy_ref": 90.17600796860643, - "activation_energy_abs_error": 2.404049104312435, - "enthalpy_of_reaction_pred": 2.128146276503685, - "enthalpy_of_reaction_ref": 2.525869303062791, - "enthalpy_of_reaction_abs_error": 0.3977230265591061 - }, - "000492": { - "activation_energy_pred": 125.59441041338141, - "activation_energy_ref": 129.87210976047209, - "activation_energy_abs_error": 4.277699347090675, - "enthalpy_of_reaction_pred": 86.56713531093556, - "enthalpy_of_reaction_ref": 90.77538410018315, - "enthalpy_of_reaction_abs_error": 4.208248789247591 - }, - "004032": { - "activation_energy_pred": 69.80094586269115, - "activation_energy_ref": 70.12526317403535, - "activation_energy_abs_error": 0.3243173113442026, - "enthalpy_of_reaction_pred": 9.87504912429722, - "enthalpy_of_reaction_ref": 11.250806707481388, - "enthalpy_of_reaction_abs_error": 1.3757575831841677 - }, - "001786": { - "activation_energy_pred": 51.61599223013036, - "activation_energy_ref": 52.778446313139284, - "activation_energy_abs_error": 1.1624540830089245, - "enthalpy_of_reaction_pred": 40.44603928679135, - "enthalpy_of_reaction_ref": 42.53412109054625, - "enthalpy_of_reaction_abs_error": 2.0880818037549034 - }, - "000654": { - "activation_energy_pred": 81.9955618280801, - "activation_energy_ref": 85.21409765415592, - "activation_energy_abs_error": 3.218535826075822, - "enthalpy_of_reaction_pred": 28.014962624030886, - "enthalpy_of_reaction_ref": 30.031086705683265, - "enthalpy_of_reaction_abs_error": 2.0161240816523787 - }, - "005326": { - "activation_energy_pred": 82.851324351941, - "activation_energy_ref": 90.05640686352854, - "activation_energy_abs_error": 7.205082511587534, - "enthalpy_of_reaction_pred": 4.616613615682581, - "enthalpy_of_reaction_ref": 6.209354675578652, - "enthalpy_of_reaction_abs_error": 1.5927410598960705 - }, - "007471": { - "activation_energy_pred": 74.7441004414577, - "activation_energy_ref": 75.55277953992481, - "activation_energy_abs_error": 0.8086790984671097, - "enthalpy_of_reaction_pred": 23.060548012057552, - "enthalpy_of_reaction_ref": 23.702929870138178, - "enthalpy_of_reaction_abs_error": 0.6423818580806255 - }, - "011514": { - "activation_energy_pred": 69.45188483322272, - "activation_energy_ref": 65.23433377943002, - "activation_energy_abs_error": 4.217551053792704, - "enthalpy_of_reaction_pred": 42.76560612785397, - "enthalpy_of_reaction_ref": 35.09069566085236, - "enthalpy_of_reaction_abs_error": 7.6749104670016095 - }, - "008439": { - "activation_energy_pred": 80.08135618254892, - "activation_energy_ref": 78.85079087666236, - "activation_energy_abs_error": 1.2305653058865573, - "enthalpy_of_reaction_pred": 62.08782311453251, - "enthalpy_of_reaction_ref": 60.809392150171334, - "enthalpy_of_reaction_abs_error": 1.2784309643611778 - }, - "002103": { - "activation_energy_pred": 107.08291581776575, - "activation_energy_ref": 109.15639313790598, - "activation_energy_abs_error": 2.0734773201402277, - "enthalpy_of_reaction_pred": 43.57632851888775, - "enthalpy_of_reaction_ref": 46.27890717110131, - "enthalpy_of_reaction_abs_error": 2.7025786522135604 - }, - "007643": { - "activation_energy_pred": 55.084082458517514, - "activation_energy_ref": 55.896045921661425, - "activation_energy_abs_error": 0.8119634631439112, - "enthalpy_of_reaction_pred": -51.07551063608844, - "enthalpy_of_reaction_ref": -50.558899388241116, - "enthalpy_of_reaction_abs_error": 0.5166112478473224 - }, - "011726": { - "activation_energy_pred": 89.41592371280422, - "activation_energy_ref": 95.54432848130818, - "activation_energy_abs_error": 6.1284047685039695, - "enthalpy_of_reaction_pred": 67.72909975223592, - "enthalpy_of_reaction_ref": 66.93916042952333, - "enthalpy_of_reaction_abs_error": 0.7899393227125984 - }, - "006791": { - "activation_energy_pred": 80.98215883926605, - "activation_energy_ref": 84.05212936742464, - "activation_energy_abs_error": 3.069970528158592, - "enthalpy_of_reaction_pred": 36.572587862901855, - "enthalpy_of_reaction_ref": 46.08253461445565, - "enthalpy_of_reaction_abs_error": 9.509946751553798 - }, - "002331": { - "activation_energy_pred": 84.18000827060314, - "activation_energy_ref": 86.30672702504671, - "activation_energy_abs_error": 2.126718754443573, - "enthalpy_of_reaction_pred": 38.802074438281124, - "enthalpy_of_reaction_ref": 39.210619064891944, - "enthalpy_of_reaction_abs_error": 0.40854462661081925 - }, - "005928": { - "activation_energy_pred": 82.08564209373435, - "activation_energy_ref": 84.03946271265158, - "activation_energy_abs_error": 1.9538206189172342, - "enthalpy_of_reaction_pred": 8.03966371124261, - "enthalpy_of_reaction_ref": 11.426145084551536, - "enthalpy_of_reaction_abs_error": 3.386481373308925 - }, - "000466": { - "activation_energy_pred": 61.65994185258751, - "activation_energy_ref": 60.970752942492254, - "activation_energy_abs_error": 0.689188910095254, - "enthalpy_of_reaction_pred": -29.478766941232607, - "enthalpy_of_reaction_ref": -30.43986418339773, - "enthalpy_of_reaction_abs_error": 0.961097242165124 - }, - "005114": { - "activation_energy_pred": 82.82880428552744, - "activation_energy_ref": 84.81452686959528, - "activation_energy_abs_error": 1.9857225840678439, - "enthalpy_of_reaction_pred": 4.830554246669635, - "enthalpy_of_reaction_ref": 5.91832765203435, - "enthalpy_of_reaction_abs_error": 1.0877734053647146 - }, - "011342": { - "activation_energy_pred": 161.44635615090374, - "activation_energy_ref": 165.5636965490121, - "activation_energy_abs_error": 4.117340398108354, - "enthalpy_of_reaction_pred": 95.7553224095027, - "enthalpy_of_reaction_ref": 93.17940769690904, - "enthalpy_of_reaction_abs_error": 2.575914712593658 - }, - "007227": { - "activation_energy_pred": 94.13387762737693, - "activation_energy_ref": 105.70375631880597, - "activation_energy_abs_error": 11.56987869142904, - "enthalpy_of_reaction_pred": 32.31629530986538, - "enthalpy_of_reaction_ref": 32.700243085593684, - "enthalpy_of_reaction_abs_error": 0.3839477757283021 - }, - "010290": { - "activation_energy_pred": 87.51297810047981, - "activation_energy_ref": 92.07381774575333, - "activation_energy_abs_error": 4.560839645273518, - "enthalpy_of_reaction_pred": 61.61490171973128, - "enthalpy_of_reaction_ref": 47.98107851491659, - "enthalpy_of_reaction_abs_error": 13.63382320481469 - }, - "002755": { - "activation_energy_pred": 104.50436821288895, - "activation_energy_ref": 111.8852738593414, - "activation_energy_abs_error": 7.380905646452447, - "enthalpy_of_reaction_pred": 59.49801547644893, - "enthalpy_of_reaction_ref": 63.507618595671374, - "enthalpy_of_reaction_abs_error": 4.009603119222447 - }, - "003687": { - "activation_energy_pred": 98.68293104384793, - "activation_energy_ref": 100.79376425378723, - "activation_energy_abs_error": 2.110833209939301, - "enthalpy_of_reaction_pred": 78.3698311347689, - "enthalpy_of_reaction_ref": 74.75193629067508, - "enthalpy_of_reaction_abs_error": 3.6178948440938257 - }, - "000002": { - "activation_energy_pred": 105.29257053753827, - "activation_energy_ref": 107.95161910567549, - "activation_energy_abs_error": 2.659048568137223, - "enthalpy_of_reaction_pred": 13.759760581422597, - "enthalpy_of_reaction_ref": 14.640719125105534, - "enthalpy_of_reaction_abs_error": 0.8809585436829366 - }, - "005570": { - "activation_energy_pred": 92.0057313508878, - "activation_energy_ref": 93.44032964069629, - "activation_energy_abs_error": 1.4345982898084912, - "enthalpy_of_reaction_pred": -8.208564209373435, - "enthalpy_of_reaction_ref": -7.085054029157618, - "enthalpy_of_reaction_abs_error": 1.123510180215817 - }, - "000230": { - "activation_energy_pred": 90.62074726619176, - "activation_energy_ref": 94.09315006202087, - "activation_energy_abs_error": 3.4724027958291117, - "enthalpy_of_reaction_pred": 51.176850934978575, - "enthalpy_of_reaction_ref": 53.57292253774358, - "enthalpy_of_reaction_abs_error": 2.396071602765005 - }, - "004690": { - "activation_energy_pred": 60.759139195870375, - "activation_energy_ref": 63.64253143337555, - "activation_energy_abs_error": 2.883392237505177, - "enthalpy_of_reaction_pred": 28.195123155368492, - "enthalpy_of_reaction_ref": 15.118131264840486, - "enthalpy_of_reaction_abs_error": 13.076991890528006 - }, - "005742": { - "activation_energy_pred": 116.18102265064954, - "activation_energy_ref": 119.62731214877567, - "activation_energy_abs_error": 3.4462894981261343, - "enthalpy_of_reaction_pred": 35.08626347928657, - "enthalpy_of_reaction_ref": 37.52958136080997, - "enthalpy_of_reaction_abs_error": 2.4433178815233987 - }, - "011170": { - "activation_energy_pred": 104.0427068513236, - "activation_energy_ref": 109.0362839383597, - "activation_energy_abs_error": 4.993577087036101, - "enthalpy_of_reaction_pred": -13.894880979933077, - "enthalpy_of_reaction_ref": -13.675258811563253, - "enthalpy_of_reaction_abs_error": 0.21962216836982407 - }, - "008861": { - "activation_energy_pred": 90.21538607066032, - "activation_energy_ref": 90.91703544816119, - "activation_energy_abs_error": 0.7016493775008712, - "enthalpy_of_reaction_pred": 79.13551339300466, - "enthalpy_of_reaction_ref": 75.57627581548877, - "enthalpy_of_reaction_abs_error": 3.559237577515887 - }, - "007015": { - "activation_energy_pred": 88.18858009303221, - "activation_energy_ref": 89.53697901277337, - "activation_energy_abs_error": 1.3483989197411574, - "enthalpy_of_reaction_pred": 44.38705090995063, - "enthalpy_of_reaction_ref": 46.5754442923062, - "enthalpy_of_reaction_abs_error": 2.188393382355571 - }, - "002567": { - "activation_energy_pred": 75.44222250039456, - "activation_energy_ref": 78.8664131637488, - "activation_energy_abs_error": 3.4241906633542385, - "enthalpy_of_reaction_pred": 39.297515899466816, - "enthalpy_of_reaction_ref": 39.70290788493003, - "enthalpy_of_reaction_abs_error": 0.4053919854632113 - }, - "007829": { - "activation_energy_pred": 129.69306250149384, - "activation_energy_ref": 133.33962244415306, - "activation_energy_abs_error": 3.6465599426592235, - "enthalpy_of_reaction_pred": 95.05720035053673, - "enthalpy_of_reaction_ref": 98.4256812609674, - "enthalpy_of_reaction_abs_error": 3.3684809104306623 - }, - "004831": { - "activation_energy_pred": 61.22080055743572, - "activation_energy_ref": 64.09010430640774, - "activation_energy_abs_error": 2.8693037489720155, - "enthalpy_of_reaction_pred": 35.818165637901984, - "enthalpy_of_reaction_ref": 28.62654780081357, - "enthalpy_of_reaction_abs_error": 7.191617837088415 - }, - "007688": { - "activation_energy_pred": 103.07434399533668, - "activation_energy_ref": 115.1476324936084, - "activation_energy_abs_error": 12.073288498271722, - "enthalpy_of_reaction_pred": 36.00958620244637, - "enthalpy_of_reaction_ref": 35.84220775656286, - "enthalpy_of_reaction_abs_error": 0.16737844588351436 - }, - "003228": { - "activation_energy_pred": 64.89157138357405, - "activation_energy_ref": 66.36461585093639, - "activation_energy_abs_error": 1.4730444673623424, - "enthalpy_of_reaction_pred": 13.061638522456633, - "enthalpy_of_reaction_ref": 12.488880093442276, - "enthalpy_of_reaction_abs_error": 0.5727584290143568 - }, - "009712": { - "activation_energy_pred": 100.63091678897035, - "activation_energy_ref": 105.35386859497521, - "activation_energy_abs_error": 4.722951806004858, - "enthalpy_of_reaction_pred": 35.120043578906916, - "enthalpy_of_reaction_ref": 37.76445488529862, - "enthalpy_of_reaction_abs_error": 2.644411306391703 - }, - "003826": { - "activation_energy_pred": 107.92741830841987, - "activation_energy_ref": 108.17611236887751, - "activation_energy_abs_error": 0.24869406045763753, - "enthalpy_of_reaction_pred": 36.122186534514185, - "enthalpy_of_reaction_ref": 35.83866854052758, - "enthalpy_of_reaction_abs_error": 0.2835179939866066 - }, - "006568": { - "activation_energy_pred": 139.33165092839045, - "activation_energy_ref": 141.54303228843492, - "activation_energy_abs_error": 2.21138136004447, - "enthalpy_of_reaction_pred": 37.788671449467074, - "enthalpy_of_reaction_ref": 34.664810957736336, - "enthalpy_of_reaction_abs_error": 3.1238604917307384 - }, - "009520": { - "activation_energy_pred": 80.19395651464583, - "activation_energy_ref": 87.223708531179, - "activation_energy_abs_error": 7.029752016533166, - "enthalpy_of_reaction_pred": 20.673420971783344, - "enthalpy_of_reaction_ref": 10.988334376044804, - "enthalpy_of_reaction_abs_error": 9.68508659573854 - }, - "009978": { - "activation_energy_pred": 83.86472734078416, - "activation_energy_ref": 106.40122886933386, - "activation_energy_abs_error": 22.536501528549707, - "enthalpy_of_reaction_pred": -6.5308192612137645, - "enthalpy_of_reaction_ref": -7.779498972231522, - "enthalpy_of_reaction_abs_error": 1.2486797110177577 - }, - "010069": { - "activation_energy_pred": 99.44861330205458, - "activation_energy_ref": 106.67960291777854, - "activation_energy_abs_error": 7.230989615723956, - "enthalpy_of_reaction_pred": 87.31029750272864, - "enthalpy_of_reaction_ref": 88.19296784972539, - "enthalpy_of_reaction_abs_error": 0.882670346996747 - }, - "006930": { - "activation_energy_pred": 90.3505064691708, - "activation_energy_ref": 91.65936620210414, - "activation_energy_abs_error": 1.3088597329333425, - "enthalpy_of_reaction_pred": 47.22457927864161, - "enthalpy_of_reaction_ref": 50.67241289856611, - "enthalpy_of_reaction_abs_error": 3.447833619924495 - }, - "009144": { - "activation_energy_pred": 68.75376277425676, - "activation_energy_ref": 70.58675364195369, - "activation_energy_abs_error": 1.8329908676969353, - "enthalpy_of_reaction_pred": 39.25247576663969, - "enthalpy_of_reaction_ref": 34.16287399167777, - "enthalpy_of_reaction_abs_error": 5.0896017749619205 - }, - "010855": { - "activation_energy_pred": 48.192942134599434, - "activation_energy_ref": 50.619623289530864, - "activation_energy_abs_error": 2.4266811549314298, - "enthalpy_of_reaction_pred": 26.663758638955187, - "enthalpy_of_reaction_ref": 29.07821912629879, - "enthalpy_of_reaction_abs_error": 2.4144604873436037 - }, - "008096": { - "activation_energy_pred": 66.6368765309744, - "activation_energy_ref": 81.12046695884783, - "activation_energy_abs_error": 14.483590427873423, - "enthalpy_of_reaction_pred": 46.84173814949463, - "enthalpy_of_reaction_ref": 39.42812281398801, - "enthalpy_of_reaction_abs_error": 7.41361533550662 - }, - "001329": { - "activation_energy_pred": 104.26790751551744, - "activation_energy_ref": 107.13272548434907, - "activation_energy_abs_error": 2.8648179688316304, - "enthalpy_of_reaction_pred": 3.1528092985390685, - "enthalpy_of_reaction_ref": 3.658653066464467, - "enthalpy_of_reaction_abs_error": 0.5058437679253984 - }, - "005789": { - "activation_energy_pred": 106.35101365917944, - "activation_energy_ref": 115.36424078675918, - "activation_energy_abs_error": 9.01322712757974, - "enthalpy_of_reaction_pred": 53.03475641447585, - "enthalpy_of_reaction_ref": 50.885996345226886, - "enthalpy_of_reaction_abs_error": 2.148760069248965 - }, - "004469": { - "activation_energy_pred": 88.23362022585934, - "activation_energy_ref": 92.72268824608182, - "activation_energy_abs_error": 4.489068020222476, - "enthalpy_of_reaction_pred": 21.799424292665208, - "enthalpy_of_reaction_ref": 22.771073315117974, - "enthalpy_of_reaction_abs_error": 0.9716490224527661 - }, - "001927": { - "activation_energy_pred": 64.84653125074692, - "activation_energy_ref": 67.10633371642325, - "activation_energy_abs_error": 2.25980246567633, - "enthalpy_of_reaction_pred": 13.545819950464647, - "enthalpy_of_reaction_ref": 12.933225622575264, - "enthalpy_of_reaction_abs_error": 0.6125943278893828 - }, - "011389": { - "activation_energy_pred": 69.49692496604985, - "activation_energy_ref": 72.29176252079196, - "activation_energy_abs_error": 2.7948375547421165, - "enthalpy_of_reaction_pred": 38.396713242749684, - "enthalpy_of_reaction_ref": 33.19554307247745, - "enthalpy_of_reaction_abs_error": 5.201170170272235 - }, - "009376": { - "activation_energy_pred": 87.28777743631508, - "activation_energy_ref": 87.45955381682143, - "activation_energy_abs_error": 0.17177638050634414, - "enthalpy_of_reaction_pred": 77.13122748176102, - "enthalpy_of_reaction_ref": 60.11716777490801, - "enthalpy_of_reaction_abs_error": 17.014059706853004 - }, - "002558": { - "activation_energy_pred": 82.43470312320278, - "activation_energy_ref": 85.66148434515344, - "activation_energy_abs_error": 3.2267812219506595, - "enthalpy_of_reaction_pred": 5.753876969800331, - "enthalpy_of_reaction_ref": 6.9169034591759555, - "enthalpy_of_reaction_abs_error": 1.1630264893756248 - }, - "008062": { - "activation_energy_pred": 74.58645997653366, - "activation_energy_ref": 73.0470034032187, - "activation_energy_abs_error": 1.5394565733149648, - "enthalpy_of_reaction_pred": 58.732333218242275, - "enthalpy_of_reaction_ref": 56.47378577847849, - "enthalpy_of_reaction_abs_error": 2.258547439763788 - }, - "007816": { - "activation_energy_pred": 69.60952529814676, - "activation_energy_ref": 71.02070880687097, - "activation_energy_abs_error": 1.411183508724207, - "enthalpy_of_reaction_pred": 1.035923055227613, - "enthalpy_of_reaction_ref": 1.1297473706654273, - "enthalpy_of_reaction_abs_error": 0.09382431543781422 - }, - "000801": { - "activation_energy_pred": 105.23627037147526, - "activation_energy_ref": 107.96883576875553, - "activation_energy_abs_error": 2.7325653972802684, - "enthalpy_of_reaction_pred": -3.603210626897635, - "enthalpy_of_reaction_ref": -4.921709297952475, - "enthalpy_of_reaction_abs_error": 1.31849867105484 - }, - "007218": { - "activation_energy_pred": 88.2561402922729, - "activation_energy_ref": 89.9777044398943, - "activation_energy_abs_error": 1.7215641476213932, - "enthalpy_of_reaction_pred": 54.67872126298607, - "enthalpy_of_reaction_ref": 54.73693223821465, - "enthalpy_of_reaction_abs_error": 0.05821097522857599 - }, - "009382": { - "activation_energy_pred": 51.54843203088967, - "activation_energy_ref": 55.18301609402988, - "activation_energy_abs_error": 3.6345840631402098, - "enthalpy_of_reaction_pred": -38.62191390694352, - "enthalpy_of_reaction_ref": -39.980953306599986, - "enthalpy_of_reaction_abs_error": 1.3590393996564671 - }, - "008250": { - "activation_energy_pred": 80.10387624896248, - "activation_energy_ref": 98.40688565862365, - "activation_energy_abs_error": 18.303009409661172, - "enthalpy_of_reaction_pred": 8.715265703795012, - "enthalpy_of_reaction_ref": 5.76100475754356, - "enthalpy_of_reaction_abs_error": 2.954260946251452 - }, - "005917": { - "activation_energy_pred": 86.2968945139437, - "activation_energy_ref": 88.62789577979129, - "activation_energy_abs_error": 2.33100126584759, - "enthalpy_of_reaction_pred": 65.03795181529131, - "enthalpy_of_reaction_ref": 66.3889902633091, - "enthalpy_of_reaction_abs_error": 1.351038448017789 - }, - "000459": { - "activation_energy_pred": 92.35479238035623, - "activation_energy_ref": 92.43040174839552, - "activation_energy_abs_error": 0.07560936803929508, - "enthalpy_of_reaction_pred": 7.296501519420417, - "enthalpy_of_reaction_ref": 8.37304585473612, - "enthalpy_of_reaction_abs_error": 1.0765443353157025 - }, - "011719": { - "activation_energy_pred": 66.81703706231201, - "activation_energy_ref": 67.69403861148749, - "activation_energy_abs_error": 0.8770015491754748, - "enthalpy_of_reaction_pred": 57.96665096003562, - "enthalpy_of_reaction_ref": 56.952226782625075, - "enthalpy_of_reaction_abs_error": 1.0144241774105467 - }, - "008634": { - "activation_energy_pred": 83.23416548105888, - "activation_energy_ref": 83.73633278885973, - "activation_energy_abs_error": 0.5021673078008462, - "enthalpy_of_reaction_pred": 31.708253516582772, - "enthalpy_of_reaction_ref": 36.57170625598519, - "enthalpy_of_reaction_abs_error": 4.863452739402419 - }, - "002900": { - "activation_energy_pred": 93.58213600012823, - "activation_energy_ref": 91.13925398956053, - "activation_energy_abs_error": 2.4428820105677005, - "enthalpy_of_reaction_pred": 81.90548156239674, - "enthalpy_of_reaction_ref": 81.53726764689782, - "enthalpy_of_reaction_abs_error": 0.36821391549892724 - }, - "008406": { - "activation_energy_pred": 68.50604204367846, - "activation_energy_ref": 70.34563708864152, - "activation_energy_abs_error": 1.8395950449630618, - "enthalpy_of_reaction_pred": 37.47339051961899, - "enthalpy_of_reaction_ref": 38.38090586281032, - "enthalpy_of_reaction_abs_error": 0.907515343191335 - }, - "005319": { - "activation_energy_pred": 112.5778120237519, - "activation_energy_ref": 115.65572771191364, - "activation_energy_abs_error": 3.077915688161738, - "enthalpy_of_reaction_pred": 76.88350675115362, - "enthalpy_of_reaction_ref": 80.30593754028087, - "enthalpy_of_reaction_abs_error": 3.4224307891272474 - }, - "000237": { - "activation_energy_pred": 110.13438481738558, - "activation_energy_ref": 110.4968688499066, - "activation_energy_abs_error": 0.36248403252102435, - "enthalpy_of_reaction_pred": 85.05829086090671, - "enthalpy_of_reaction_ref": 79.35947946787928, - "enthalpy_of_reaction_abs_error": 5.698811393027427 - }, - "004697": { - "activation_energy_pred": 51.15433086856501, - "activation_energy_ref": 53.67751142047928, - "activation_energy_abs_error": 2.5231805519142654, - "enthalpy_of_reaction_pred": 47.8438811051019, - "enthalpy_of_reaction_ref": 49.883512409287505, - "enthalpy_of_reaction_abs_error": 2.0396313041856047 - }, - "005745": { - "activation_energy_pred": 78.50495153327938, - "activation_energy_ref": 80.0986515902623, - "activation_energy_abs_error": 1.5937000569829252, - "enthalpy_of_reaction_pred": 32.83425683749374, - "enthalpy_of_reaction_ref": 37.717943131778156, - "enthalpy_of_reaction_abs_error": 4.883686294284416 - }, - "011177": { - "activation_energy_pred": 101.56549954533693, - "activation_energy_ref": 104.88293674544548, - "activation_energy_abs_error": 3.317437200108543, - "enthalpy_of_reaction_pred": 102.10598113934975, - "enthalpy_of_reaction_ref": 103.94347006964381, - "enthalpy_of_reaction_abs_error": 1.8374889302940574 - }, - "007012": { - "activation_energy_pred": 67.24491832425701, - "activation_energy_ref": 63.76701324421447, - "activation_energy_abs_error": 3.4779050800425466, - "enthalpy_of_reaction_pred": 30.649810394941596, - "enthalpy_of_reaction_ref": 32.94393958119326, - "enthalpy_of_reaction_abs_error": 2.2941291862516664 - }, - "008866": { - "activation_energy_pred": 73.84329778474057, - "activation_energy_ref": 83.18791619775584, - "activation_energy_abs_error": 9.344618413015269, - "enthalpy_of_reaction_pred": 27.654641561355675, - "enthalpy_of_reaction_ref": 26.750575038720854, - "enthalpy_of_reaction_abs_error": 0.904066522634821 - }, - "002560": { - "activation_energy_pred": 71.55751104329829, - "activation_energy_ref": 74.47537361108698, - "activation_energy_abs_error": 2.9178625677886885, - "enthalpy_of_reaction_pred": 63.66422776377294, - "enthalpy_of_reaction_ref": 67.49240921996534, - "enthalpy_of_reaction_abs_error": 3.8281814561923966 - }, - "009188": { - "activation_energy_pred": 107.21803621627623, - "activation_energy_ref": 109.99200172841665, - "activation_energy_abs_error": 2.773965512140421, - "enthalpy_of_reaction_pred": 103.32206472594407, - "enthalpy_of_reaction_ref": 94.93044131915667, - "enthalpy_of_reaction_abs_error": 8.391623406787403 - }, - "010899": { - "activation_energy_pred": 132.77831160076312, - "activation_energy_ref": 137.38340178059298, - "activation_energy_abs_error": 4.605090179829858, - "enthalpy_of_reaction_pred": 28.600484350929037, - "enthalpy_of_reaction_ref": 28.329886809166055, - "enthalpy_of_reaction_abs_error": 0.27059754176298156 - }, - "011345": { - "activation_energy_pred": 134.7488174123282, - "activation_energy_ref": 138.03814275737386, - "activation_energy_abs_error": 3.289325345045654, - "enthalpy_of_reaction_pred": 83.43684607883915, - "enthalpy_of_reaction_ref": 83.84465491364244, - "enthalpy_of_reaction_abs_error": 0.40780883480329067 - }, - "010297": { - "activation_energy_pred": 100.9124176192272, - "activation_energy_ref": 96.80844300752506, - "activation_energy_abs_error": 4.103974611702142, - "enthalpy_of_reaction_pred": 75.59986296537681, - "enthalpy_of_reaction_ref": 72.43054125600611, - "enthalpy_of_reaction_abs_error": 3.1693217093707062 - }, - "007220": { - "activation_energy_pred": 79.7210351198446, - "activation_energy_ref": 83.06114058889216, - "activation_energy_abs_error": 3.3401054690475576, - "enthalpy_of_reaction_pred": 71.3660904787539, - "enthalpy_of_reaction_ref": 72.03969404508825, - "enthalpy_of_reaction_abs_error": 0.67360356633435 - }, - "002752": { - "activation_energy_pred": 109.0196415297105, - "activation_energy_ref": 112.91037518111989, - "activation_energy_abs_error": 3.8907336514093913, - "enthalpy_of_reaction_pred": 76.6470460537821, - "enthalpy_of_reaction_ref": 81.0944371765654, - "enthalpy_of_reaction_abs_error": 4.447391122783301 - }, - "003680": { - "activation_energy_pred": 123.40996397085837, - "activation_energy_ref": 126.02837102435296, - "activation_energy_abs_error": 2.618407053494593, - "enthalpy_of_reaction_pred": 105.40517086963519, - "enthalpy_of_reaction_ref": 105.37449953699252, - "enthalpy_of_reaction_abs_error": 0.030671332642668858 - }, - "008268": { - "activation_energy_pred": 100.03413502892363, - "activation_energy_ref": 102.14123977103736, - "activation_energy_abs_error": 2.1071047421137337, - "enthalpy_of_reaction_pred": 28.96080541360425, - "enthalpy_of_reaction_ref": 27.691137910849648, - "enthalpy_of_reaction_abs_error": 1.2696675027546007 - }, - "000005": { - "activation_energy_pred": 88.79662188631482, - "activation_energy_ref": 91.50623883580556, - "activation_energy_abs_error": 2.709616949490737, - "enthalpy_of_reaction_pred": 82.37840295716887, - "enthalpy_of_reaction_ref": 86.10401574446587, - "enthalpy_of_reaction_abs_error": 3.7256127872969955 - }, - "000839": { - "activation_energy_pred": 75.32962216832675, - "activation_energy_ref": 77.25998827861622, - "activation_energy_abs_error": 1.9303661102894694, - "enthalpy_of_reaction_pred": 9.908829223946668, - "enthalpy_of_reaction_ref": 10.745618928718613, - "enthalpy_of_reaction_abs_error": 0.8367897047719453 - }, - "005577": { - "activation_energy_pred": 74.4400795448455, - "activation_energy_ref": 78.69815886631841, - "activation_energy_abs_error": 4.258079321472906, - "enthalpy_of_reaction_pred": 48.31680249990313, - "enthalpy_of_reaction_ref": 49.62732715779566, - "enthalpy_of_reaction_abs_error": 1.310524657892529 - }, - "007644": { - "activation_energy_pred": 94.41537845763378, - "activation_energy_ref": 89.58144665425061, - "activation_energy_abs_error": 4.833931803383166, - "enthalpy_of_reaction_pred": -52.404194554750575, - "enthalpy_of_reaction_ref": -50.76490973701584, - "enthalpy_of_reaction_abs_error": 1.6392848177347332 - }, - "006796": { - "activation_energy_pred": 62.20042344662943, - "activation_energy_ref": 67.53021760561387, - "activation_energy_abs_error": 5.329794158984441, - "enthalpy_of_reaction_pred": 38.68947410618421, - "enthalpy_of_reaction_ref": 41.1688128215028, - "enthalpy_of_reaction_abs_error": 2.4793387153185904 - }, - "011721": { - "activation_energy_pred": 79.15803345941822, - "activation_energy_ref": 80.63625230296748, - "activation_energy_abs_error": 1.4782188435492571, - "enthalpy_of_reaction_pred": 81.41004010121105, - "enthalpy_of_reaction_ref": 69.85404612196726, - "enthalpy_of_reaction_abs_error": 11.555993979243794 - }, - "002336": { - "activation_energy_pred": 70.60040822054725, - "activation_energy_ref": 74.24696167683578, - "activation_energy_abs_error": 3.6465534562885296, - "enthalpy_of_reaction_pred": 7.015000689221779, - "enthalpy_of_reaction_ref": 8.120733403338818, - "enthalpy_of_reaction_abs_error": 1.105732714117039 - }, - "000461": { - "activation_energy_pred": 85.57625238853507, - "activation_energy_ref": 86.98665949419956, - "activation_energy_abs_error": 1.4104071056644898, - "enthalpy_of_reaction_pred": -20.977441868395545, - "enthalpy_of_reaction_ref": -20.903671704698354, - "enthalpy_of_reaction_abs_error": 0.07377016369719058 - }, - "005113": { - "activation_energy_pred": 95.74406237629591, - "activation_energy_ref": 102.00339313832228, - "activation_energy_abs_error": 6.259330762026366, - "enthalpy_of_reaction_pred": -1.4525442839658353, - "enthalpy_of_reaction_ref": -1.185074188746512, - "enthalpy_of_reaction_abs_error": 0.2674700952193234 - }, - "001781": { - "activation_energy_pred": 107.87111814238597, - "activation_energy_ref": 110.50792111110059, - "activation_energy_abs_error": 2.636802968714619, - "enthalpy_of_reaction_pred": 75.81380359633476, - "enthalpy_of_reaction_ref": 76.29095680877799, - "enthalpy_of_reaction_abs_error": 0.47715321244322695 - }, - "000653": { - "activation_energy_pred": 89.94514527363935, - "activation_energy_ref": 88.8082460121077, - "activation_energy_abs_error": 1.1368992615316529, - "enthalpy_of_reaction_pred": 17.55439177286462, - "enthalpy_of_reaction_ref": 17.64559262210969, - "enthalpy_of_reaction_abs_error": 0.09120084924506955 - }, - "005321": { - "activation_energy_pred": 49.296425389067736, - "activation_energy_ref": 48.74728675652295, - "activation_energy_abs_error": 0.549138632544782, - "enthalpy_of_reaction_pred": 7.656822582124732, - "enthalpy_of_reaction_ref": 9.154911774909124, - "enthalpy_of_reaction_abs_error": 1.4980891927843913 - }, - "007476": { - "activation_energy_pred": 47.26961941146874, - "activation_energy_ref": 48.62566187066841, - "activation_energy_abs_error": 1.3560424591996707, - "enthalpy_of_reaction_pred": 12.273436197836418, - "enthalpy_of_reaction_ref": 12.162238833785523, - "enthalpy_of_reaction_abs_error": 0.11119736405089498 - }, - "002938": { - "activation_energy_pred": 96.14942357179825, - "activation_energy_ref": 95.61635514564114, - "activation_energy_abs_error": 0.533068426157115, - "enthalpy_of_reaction_pred": 18.286293931450928, - "enthalpy_of_reaction_ref": 18.909212984581245, - "enthalpy_of_reaction_abs_error": 0.6229190531303175 - }, - "011513": { - "activation_energy_pred": 69.13660390337463, - "activation_energy_ref": 60.52882909777691, - "activation_energy_abs_error": 8.607774805597728, - "enthalpy_of_reaction_pred": 75.71246329744463, - "enthalpy_of_reaction_ref": 58.35416390784667, - "enthalpy_of_reaction_abs_error": 17.35829938959796 - }, - "002104": { - "activation_energy_pred": 64.28352959029144, - "activation_energy_ref": 65.8809654515353, - "activation_energy_abs_error": 1.5974358612438664, - "enthalpy_of_reaction_pred": -0.42788126194500364, - "enthalpy_of_reaction_ref": -1.6869760770059656, - "enthalpy_of_reaction_abs_error": 1.259094815060962 - }, - "010607": { - "activation_energy_pred": 82.08564209376345, - "activation_energy_ref": 85.05003562191268, - "activation_energy_abs_error": 2.9643935281492304, - "enthalpy_of_reaction_pred": 56.95324797122157, - "enthalpy_of_reaction_ref": 61.20315671528806, - "enthalpy_of_reaction_abs_error": 4.249908744066488 - }, - "006762": { - "activation_energy_pred": 105.6416315670067, - "activation_energy_ref": 115.11643391594407, - "activation_energy_abs_error": 9.474802348937374, - "enthalpy_of_reaction_pred": 97.98480898488197, - "enthalpy_of_reaction_ref": 101.29629496930283, - "enthalpy_of_reaction_abs_error": 3.3114859844208695 - }, - "003210": { - "activation_energy_pred": 153.15897170908283, - "activation_energy_ref": 156.4211156486126, - "activation_energy_abs_error": 3.2621439395297784, - "enthalpy_of_reaction_pred": 97.714568187861, - "enthalpy_of_reaction_ref": 102.5842752486933, - "enthalpy_of_reaction_abs_error": 4.869707060832297 - }, - "001547": { - "activation_energy_pred": 103.56978545655147, - "activation_energy_ref": 105.11141048930585, - "activation_energy_abs_error": 1.5416250327543821, - "enthalpy_of_reaction_pred": 99.24593270430341, - "enthalpy_of_reaction_ref": 99.98865255981218, - "enthalpy_of_reaction_abs_error": 0.7427198555087671 - }, - "004809": { - "activation_energy_pred": 58.462092421221314, - "activation_energy_ref": 58.80833943528705, - "activation_energy_abs_error": 0.34624701406573877, - "enthalpy_of_reaction_pred": 38.84711457110825, - "enthalpy_of_reaction_ref": 34.506321397726424, - "enthalpy_of_reaction_abs_error": 4.340793173381826 - }, - "000495": { - "activation_energy_pred": 76.98484705004375, - "activation_energy_ref": 77.85696299432311, - "activation_energy_abs_error": 0.8721159442793578, - "enthalpy_of_reaction_pred": 63.37146690033842, - "enthalpy_of_reaction_ref": 62.180581312277354, - "enthalpy_of_reaction_abs_error": 1.1908855880610645 - }, - "004035": { - "activation_energy_pred": 46.042275791667635, - "activation_energy_ref": 45.764107767288806, - "activation_energy_abs_error": 0.2781680243788287, - "enthalpy_of_reaction_pred": 11.924375168338884, - "enthalpy_of_reaction_ref": 11.668749274511356, - "enthalpy_of_reaction_abs_error": 0.25562589382752776 - }, - "001775": { - "activation_energy_pred": 88.00841956169461, - "activation_energy_ref": 87.59548340807669, - "activation_energy_abs_error": 0.41293615361792035, - "enthalpy_of_reaction_pred": 19.85143854751368, - "enthalpy_of_reaction_ref": 20.036350794427563, - "enthalpy_of_reaction_abs_error": 0.18491224691388197 - }, - "004207": { - "activation_energy_pred": 76.99610708325054, - "activation_energy_ref": 78.07701989117777, - "activation_energy_abs_error": 1.080912807927234, - "enthalpy_of_reaction_pred": -15.426245496375486, - "enthalpy_of_reaction_ref": -15.27825140816276, - "enthalpy_of_reaction_abs_error": 0.14799408821272664 - }, - "007482": { - "activation_energy_pred": 101.45289921326912, - "activation_energy_ref": 102.64518100224086, - "activation_energy_abs_error": 1.1922817889717408, - "enthalpy_of_reaction_pred": 87.37785770199844, - "enthalpy_of_reaction_ref": 89.96260894701118, - "enthalpy_of_reaction_abs_error": 2.5847512450127397 - }, - "010435": { - "activation_energy_pred": 66.8845972615527, - "activation_energy_ref": 67.15929582784884, - "activation_energy_abs_error": 0.27469856629613787, - "enthalpy_of_reaction_pred": 25.4251549859473, - "enthalpy_of_reaction_ref": 26.77924305901979, - "enthalpy_of_reaction_abs_error": 1.3540880730724894 - }, - "006550": { - "activation_energy_pred": 48.32806253308081, - "activation_energy_ref": 49.69573447306175, - "activation_energy_abs_error": 1.3676719399809372, - "enthalpy_of_reaction_pred": 15.40372542993282, - "enthalpy_of_reaction_ref": 17.072694565547863, - "enthalpy_of_reaction_abs_error": 1.6689691356150433 - }, - "003022": { - "activation_energy_pred": 106.53117419051705, - "activation_energy_ref": 109.196350806189, - "activation_energy_abs_error": 2.665176615671953, - "enthalpy_of_reaction_pred": 75.01434123847866, - "enthalpy_of_reaction_ref": 75.53736571149784, - "enthalpy_of_reaction_abs_error": 0.5230244730191771 - }, - "009518": { - "activation_energy_pred": 68.6636825086025, - "activation_energy_ref": 78.23741513464483, - "activation_energy_abs_error": 9.573732626042329, - "enthalpy_of_reaction_pred": 29.59136727330042, - "enthalpy_of_reaction_ref": 42.02382513383054, - "enthalpy_of_reaction_abs_error": 12.432457860530121 - }, - "001311": { - "activation_energy_pred": 83.36928587956936, - "activation_energy_ref": 85.76461878645932, - "activation_energy_abs_error": 2.395332906889962, - "enthalpy_of_reaction_pred": 4.571573482855456, - "enthalpy_of_reaction_ref": 5.463984391302802, - "enthalpy_of_reaction_abs_error": 0.8924109084473457 - }, - "004663": { - "activation_energy_pred": 73.66313725340297, - "activation_energy_ref": 71.67123411237844, - "activation_energy_abs_error": 1.9919031410245225, - "enthalpy_of_reaction_pred": 72.85241486236919, - "enthalpy_of_reaction_ref": 70.67949364025844, - "enthalpy_of_reaction_abs_error": 2.1729212221107446 - }, - "009940": { - "activation_energy_pred": 82.37840295716887, - "activation_energy_ref": 84.38934962067287, - "activation_energy_abs_error": 2.0109466635040008, - "enthalpy_of_reaction_pred": 70.66796841978794, - "enthalpy_of_reaction_ref": 72.18427950172918, - "enthalpy_of_reaction_abs_error": 1.5163110819412395 - }, - "011183": { - "activation_energy_pred": 49.92698724879301, - "activation_energy_ref": 50.42640070489142, - "activation_energy_abs_error": 0.49941345609840937, - "enthalpy_of_reaction_pred": 15.876646824704949, - "enthalpy_of_reaction_ref": 16.538894740340766, - "enthalpy_of_reaction_abs_error": 0.6622479156358168 - }, - "006134": { - "activation_energy_pred": 78.16715053698863, - "activation_energy_ref": 81.1840866280545, - "activation_energy_abs_error": 3.0169360910658725, - "enthalpy_of_reaction_pred": 70.9382092168089, - "enthalpy_of_reaction_ref": 74.71258209820371, - "enthalpy_of_reaction_abs_error": 3.774372881394811 - }, - "010051": { - "activation_energy_pred": 92.94031410722528, - "activation_energy_ref": 93.28898879379267, - "activation_energy_abs_error": 0.3486746865673922, - "enthalpy_of_reaction_pred": 20.966181835188763, - "enthalpy_of_reaction_ref": 21.234200573613634, - "enthalpy_of_reaction_abs_error": 0.2680187384248711 - }, - "008892": { - "activation_energy_pred": 83.54944641090697, - "activation_energy_ref": 85.94585493658087, - "activation_energy_abs_error": 2.3964085256739054, - "enthalpy_of_reaction_pred": 60.894259594380856, - "enthalpy_of_reaction_ref": 55.932416432216996, - "enthalpy_of_reaction_abs_error": 4.961843162163859 - }, - "002594": { - "activation_energy_pred": 51.55969206409645, - "activation_energy_ref": 52.84051013540011, - "activation_energy_abs_error": 1.2808180713036563, - "enthalpy_of_reaction_pred": 20.425700241175946, - "enthalpy_of_reaction_ref": 21.685378425667295, - "enthalpy_of_reaction_abs_error": 1.2596781844913494 - }, - "006908": { - "activation_energy_pred": 98.99821197369602, - "activation_energy_ref": 101.87675526778912, - "activation_energy_abs_error": 2.878543294093106, - "enthalpy_of_reaction_pred": 14.097561577684246, - "enthalpy_of_reaction_ref": 15.968704512575641, - "enthalpy_of_reaction_abs_error": 1.8711429348913953 - }, - "003446": { - "activation_energy_pred": 101.27273868190241, - "activation_energy_ref": 103.04872812592657, - "activation_energy_abs_error": 1.7759894440241624, - "enthalpy_of_reaction_pred": 59.80203637309023, - "enthalpy_of_reaction_ref": 60.70785559891374, - "enthalpy_of_reaction_abs_error": 0.9058192258235067 - }, - "006306": { - "activation_energy_pred": 104.5381483125384, - "activation_energy_ref": 106.45895070268307, - "activation_energy_abs_error": 1.9208023901446722, - "enthalpy_of_reaction_pred": 78.11085037098383, - "enthalpy_of_reaction_ref": 74.88403819978703, - "enthalpy_of_reaction_abs_error": 3.226812171196798 - }, - "010263": { - "activation_energy_pred": 116.38370324842981, - "activation_energy_ref": 124.12899655237561, - "activation_energy_abs_error": 7.7452933039458, - "enthalpy_of_reaction_pred": 20.515780506830197, - "enthalpy_of_reaction_ref": 20.724364204885205, - "enthalpy_of_reaction_abs_error": 0.20858369805500843 - }, - "003674": { - "activation_energy_pred": 101.25021861551795, - "activation_energy_ref": 101.80860617262078, - "activation_energy_abs_error": 0.5583875571028329, - "enthalpy_of_reaction_pred": 78.70763213105965, - "enthalpy_of_reaction_ref": 76.7957869071688, - "enthalpy_of_reaction_abs_error": 1.9118452238908503 - }, - "001123": { - "activation_energy_pred": 75.44222250042367, - "activation_energy_ref": 80.81613999805995, - "activation_energy_abs_error": 5.373917497636285, - "enthalpy_of_reaction_pred": 4.661653748538811, - "enthalpy_of_reaction_ref": 6.523242182098329, - "enthalpy_of_reaction_abs_error": 1.8615884335595183 - }, - "004451": { - "activation_energy_pred": 58.58595278652501, - "activation_energy_ref": 62.45485132341855, - "activation_energy_abs_error": 3.868898536893539, - "enthalpy_of_reaction_pred": -48.0916018357093, - "enthalpy_of_reaction_ref": -46.71385725220898, - "enthalpy_of_reaction_abs_error": 1.3777445835003164 - }, - "005583": { - "activation_energy_pred": 75.25080193587928, - "activation_energy_ref": 77.91451226259232, - "activation_energy_abs_error": 2.663710326713044, - "enthalpy_of_reaction_pred": 24.09647106731427, - "enthalpy_of_reaction_ref": 23.178151183499722, - "enthalpy_of_reaction_abs_error": 0.9183198838145472 - }, - "007449": { - "activation_energy_pred": 59.85833653915324, - "activation_energy_ref": 58.577240944840014, - "activation_energy_abs_error": 1.2810955943132285, - "enthalpy_of_reaction_pred": -16.75492941500852, - "enthalpy_of_reaction_ref": -15.602692180458689, - "enthalpy_of_reaction_abs_error": 1.1522372345498297 - }, - "002907": { - "activation_energy_pred": 82.00682186128688, - "activation_energy_ref": 84.82047729071928, - "activation_energy_abs_error": 2.8136554294324014, - "enthalpy_of_reaction_pred": 18.894335724733537, - "enthalpy_of_reaction_ref": 21.837829211261123, - "enthalpy_of_reaction_abs_error": 2.9434934865275864 - }, - "008401": { - "activation_energy_pred": 79.56339465492056, - "activation_energy_ref": 96.06716929323738, - "activation_energy_abs_error": 16.503774638316827, - "enthalpy_of_reaction_pred": 22.83534734789282, - "enthalpy_of_reaction_ref": 23.9482063089672, - "enthalpy_of_reaction_abs_error": 1.1128589610743802 - }, - "005910": { - "activation_energy_pred": 74.00093824966461, - "activation_energy_ref": 78.49363866422209, - "activation_energy_abs_error": 4.492700414557476, - "enthalpy_of_reaction_pred": 20.9436617687752, - "enthalpy_of_reaction_ref": 23.041385937889572, - "enthalpy_of_reaction_abs_error": 2.0977241691143718 - }, - "008633": { - "activation_energy_pred": 104.13278711700696, - "activation_energy_ref": 108.48248683020938, - "activation_energy_abs_error": 4.349699713202426, - "enthalpy_of_reaction_pred": 71.07332961531938, - "enthalpy_of_reaction_ref": 61.26276120249531, - "enthalpy_of_reaction_abs_error": 9.810568412824068 - }, - "002309": { - "activation_energy_pred": 85.23845139227342, - "activation_energy_ref": 86.55070508414065, - "activation_energy_abs_error": 1.3122536918672267, - "enthalpy_of_reaction_pred": -1.0134029888140503, - "enthalpy_of_reaction_ref": 0.1325598655093927, - "enthalpy_of_reaction_abs_error": 1.145962854323443 - }, - "000806": { - "activation_energy_pred": 83.03148488327861, - "activation_energy_ref": 84.35109538948745, - "activation_energy_abs_error": 1.3196105062088463, - "enthalpy_of_reaction_pred": 86.76981590868672, - "enthalpy_of_reaction_ref": 41.772919684124645, - "enthalpy_of_reaction_abs_error": 44.99689622456208 - }, - "005548": { - "activation_energy_pred": 80.8920785735827, - "activation_energy_ref": 82.73762614611769, - "activation_energy_abs_error": 1.845547572534997, - "enthalpy_of_reaction_pred": 79.49583445567987, - "enthalpy_of_reaction_ref": 80.51764925167663, - "enthalpy_of_reaction_abs_error": 1.021814795996761 - }, - "009385": { - "activation_energy_pred": 43.283567655453226, - "activation_energy_ref": 43.026892716326984, - "activation_energy_abs_error": 0.25667493912624195, - "enthalpy_of_reaction_pred": 21.101302233699244, - "enthalpy_of_reaction_ref": 21.571796767762862, - "enthalpy_of_reaction_abs_error": 0.47049453406361863 - }, - "008257": { - "activation_energy_pred": 120.39227507082978, - "activation_energy_ref": 121.8870368723874, - "activation_energy_abs_error": 1.4947618015576154, - "enthalpy_of_reaction_pred": 64.74519095185678, - "enthalpy_of_reaction_ref": 55.52086040543509, - "enthalpy_of_reaction_abs_error": 9.224330546421697 - }, - "011148": { - "activation_energy_pred": 100.28185575953103, - "activation_energy_ref": 107.84470937927836, - "activation_energy_abs_error": 7.5628536197473295, - "enthalpy_of_reaction_pred": 13.03911845604307, - "enthalpy_of_reaction_ref": 7.23112348295399, - "enthalpy_of_reaction_abs_error": 5.80799497308908 - }, - "008859": { - "activation_energy_pred": 85.57625238853507, - "activation_energy_ref": 87.94151000343845, - "activation_energy_abs_error": 2.365257614903385, - "enthalpy_of_reaction_pred": 22.857867414306384, - "enthalpy_of_reaction_ref": 25.29012334748404, - "enthalpy_of_reaction_abs_error": 2.4322559331776574 - }, - "007811": { - "activation_energy_pred": 71.68137140860199, - "activation_energy_ref": 71.68069394284976, - "activation_energy_abs_error": 0.0006774657522328198, - "enthalpy_of_reaction_pred": 6.440738995559514, - "enthalpy_of_reaction_ref": 4.7605010532424785, - "enthalpy_of_reaction_abs_error": 1.680237942317035 - }, - "008065": { - "activation_energy_pred": 54.85888179432368, - "activation_energy_ref": 50.984934128879104, - "activation_energy_abs_error": 3.8739476654445753, - "enthalpy_of_reaction_pred": 53.21491694581346, - "enthalpy_of_reaction_ref": 48.249914858984994, - "enthalpy_of_reaction_abs_error": 4.965002086828463 - }, - "000208": { - "activation_energy_pred": 73.41541652279557, - "activation_energy_ref": 75.20237142257974, - "activation_energy_abs_error": 1.7869548997841775, - "enthalpy_of_reaction_pred": 20.774761270644376, - "enthalpy_of_reaction_ref": 21.48642686798121, - "enthalpy_of_reaction_abs_error": 0.7116655973368324 - }, - "001920": { - "activation_energy_pred": 68.40470174478833, - "activation_energy_ref": 70.91841114939598, - "activation_energy_abs_error": 2.5137094046076527, - "enthalpy_of_reaction_pred": 13.951181145966984, - "enthalpy_of_reaction_ref": 15.494687826489098, - "enthalpy_of_reaction_abs_error": 1.543506680522114 - }, - "006339": { - "activation_energy_pred": 101.97086074089748, - "activation_energy_ref": 106.19414761292865, - "activation_energy_abs_error": 4.223286872031167, - "enthalpy_of_reaction_pred": 58.1017713585461, - "enthalpy_of_reaction_ref": 58.321352881903294, - "enthalpy_of_reaction_abs_error": 0.21958152335719205 - }, - "002799": { - "activation_energy_pred": 53.8004386726825, - "activation_energy_ref": 55.776033546891995, - "activation_energy_abs_error": 1.9755948742094915, - "enthalpy_of_reaction_pred": -2.2520066418219358, - "enthalpy_of_reaction_ref": -0.6259156398591585, - "enthalpy_of_reaction_abs_error": 1.6260910019627772 - }, - "009371": { - "activation_energy_pred": 140.32253385079093, - "activation_energy_ref": 145.75561191822635, - "activation_energy_abs_error": 5.433078067435417, - "enthalpy_of_reaction_pred": 76.97358701686608, - "enthalpy_of_reaction_ref": 74.31339886345086, - "enthalpy_of_reaction_abs_error": 2.66018815341522 - }, - "009143": { - "activation_energy_pred": 55.66960418538656, - "activation_energy_ref": 57.50508676812751, - "activation_energy_abs_error": 1.8354825827409513, - "enthalpy_of_reaction_pred": 9.593548294069478, - "enthalpy_of_reaction_ref": 11.454539824451786, - "enthalpy_of_reaction_abs_error": 1.8609915303823072 - }, - "006937": { - "activation_energy_pred": 89.51726401169435, - "activation_energy_ref": 96.01481222643633, - "activation_energy_abs_error": 6.4975482147419825, - "enthalpy_of_reaction_pred": 81.00467890567961, - "enthalpy_of_reaction_ref": 76.7345275520347, - "enthalpy_of_reaction_abs_error": 4.270151353644906 - }, - "003479": { - "activation_energy_pred": 138.40832820523065, - "activation_energy_ref": 142.59107698735897, - "activation_energy_abs_error": 4.1827487821283285, - "enthalpy_of_reaction_pred": 65.79237404029118, - "enthalpy_of_reaction_ref": 67.40730230938061, - "enthalpy_of_reaction_abs_error": 1.6149282690894324 - }, - "008091": { - "activation_energy_pred": 68.10068084811792, - "activation_energy_ref": 71.0278138453723, - "activation_energy_abs_error": 2.9271329972543754, - "enthalpy_of_reaction_pred": 68.84384303991101, - "enthalpy_of_reaction_ref": 70.36852405261016, - "enthalpy_of_reaction_abs_error": 1.5246810126991477 - }, - "010852": { - "activation_energy_pred": 39.8605175599223, - "activation_energy_ref": 43.297008552151965, - "activation_energy_abs_error": 3.4364909922296647, - "enthalpy_of_reaction_pred": -34.77098254946759, - "enthalpy_of_reaction_ref": -34.867123142350465, - "enthalpy_of_reaction_abs_error": 0.09614059288287535 - }, - "003821": { - "activation_energy_pred": 57.200968701799866, - "activation_energy_ref": 61.03109381205286, - "activation_energy_abs_error": 3.830125110252993, - "enthalpy_of_reaction_pred": 18.939375857560663, - "enthalpy_of_reaction_ref": 20.30701865031733, - "enthalpy_of_reaction_abs_error": 1.3676427927566692 - }, - "009527": { - "activation_energy_pred": 83.29046564709279, - "activation_energy_ref": 88.47324839740759, - "activation_energy_abs_error": 5.1827827503148, - "enthalpy_of_reaction_pred": 16.75492941500852, - "enthalpy_of_reaction_ref": 17.988195525918854, - "enthalpy_of_reaction_abs_error": 1.2332661109103356 - }, - "000698": { - "activation_energy_pred": 137.12468441942474, - "activation_energy_ref": 139.2924001768115, - "activation_energy_abs_error": 2.167715757386759, - "enthalpy_of_reaction_pred": 92.97409420687472, - "enthalpy_of_reaction_ref": 87.59131599235116, - "enthalpy_of_reaction_abs_error": 5.382778214523569 - }, - "004238": { - "activation_energy_pred": 72.67225433103158, - "activation_energy_ref": 87.27837583678775, - "activation_energy_abs_error": 14.606121505756164, - "enthalpy_of_reaction_pred": 19.18709658816806, - "enthalpy_of_reaction_ref": 17.585049882734893, - "enthalpy_of_reaction_abs_error": 1.6020467054331675 - }, - "001578": { - "activation_energy_pred": 96.16068360503414, - "activation_energy_ref": 100.82440836410387, - "activation_energy_abs_error": 4.663724759069737, - "enthalpy_of_reaction_pred": 84.88939036280499, - "enthalpy_of_reaction_ref": 83.93825635689427, - "enthalpy_of_reaction_abs_error": 0.951134005910717 - }, - "004836": { - "activation_energy_pred": 114.78477853274671, - "activation_energy_ref": 127.29481285758084, - "activation_energy_abs_error": 12.510034324834123, - "enthalpy_of_reaction_pred": 21.776904226251645, - "enthalpy_of_reaction_ref": 20.708608509245096, - "enthalpy_of_reaction_abs_error": 1.0682957170065492 - }, - "010638": { - "activation_energy_pred": 117.89254769842955, - "activation_energy_ref": 122.19568731050822, - "activation_energy_abs_error": 4.303139612078667, - "enthalpy_of_reaction_pred": 33.14953776737093, - "enthalpy_of_reaction_ref": 35.10274905062397, - "enthalpy_of_reaction_abs_error": 1.9532112832530402 - }, - "009715": { - "activation_energy_pred": 38.98223496961873, - "activation_energy_ref": 38.90150037914282, - "activation_energy_abs_error": 0.08073459047591314, - "enthalpy_of_reaction_pred": 17.678252138139214, - "enthalpy_of_reaction_ref": 16.309050766809378, - "enthalpy_of_reaction_abs_error": 1.3692013713298365 - }, - "000457": { - "activation_energy_pred": 83.90976747358218, - "activation_energy_ref": 86.34902486432111, - "activation_energy_abs_error": 2.4392573907389306, - "enthalpy_of_reaction_pred": 31.584393151279073, - "enthalpy_of_reaction_ref": 30.9265654082119, - "enthalpy_of_reaction_abs_error": 0.6578277430671733 - }, - "001585": { - "activation_energy_pred": 63.64170769738848, - "activation_energy_ref": 64.26228499319404, - "activation_energy_abs_error": 0.6205772958055604, - "enthalpy_of_reaction_pred": 15.696486293396447, - "enthalpy_of_reaction_ref": 15.184005324495956, - "enthalpy_of_reaction_abs_error": 0.5124809689004906 - }, - "005919": { - "activation_energy_pred": 80.91459863999626, - "activation_energy_ref": 83.08915235975292, - "activation_energy_abs_error": 2.174553719756659, - "enthalpy_of_reaction_pred": 69.4068447003956, - "enthalpy_of_reaction_ref": 71.21288740407908, - "enthalpy_of_reaction_abs_error": 1.806042703683488 - }, - "005125": { - "activation_energy_pred": 76.27546495790011, - "activation_energy_ref": 77.86663454648806, - "activation_energy_abs_error": 1.5911695885879453, - "enthalpy_of_reaction_pred": -0.06756019926979207, - "enthalpy_of_reaction_ref": -6.610625320492545, - "enthalpy_of_reaction_abs_error": 6.543065121222753 - }, - "011717": { - "activation_energy_pred": 82.94140461762436, - "activation_energy_ref": 85.85980663634837, - "activation_energy_abs_error": 2.9184020187240094, - "enthalpy_of_reaction_pred": 48.91358425997896, - "enthalpy_of_reaction_ref": 43.13661600690102, - "enthalpy_of_reaction_abs_error": 5.776968253077939 - }, - "007672": { - "activation_energy_pred": 127.73381672310643, - "activation_energy_ref": 133.71179861333803, - "activation_energy_abs_error": 5.977981890231604, - "enthalpy_of_reaction_pred": 107.35315661478671, - "enthalpy_of_reaction_ref": 113.92755915346788, - "enthalpy_of_reaction_abs_error": 6.57440253868117 - }, - "002300": { - "activation_energy_pred": 62.909805538802175, - "activation_energy_ref": 65.1043655279791, - "activation_energy_abs_error": 2.1945599891769234, - "enthalpy_of_reaction_pred": 36.966689025226515, - "enthalpy_of_reaction_ref": 27.03500568290474, - "enthalpy_of_reaction_abs_error": 9.931683342321776 - }, - "011525": { - "activation_energy_pred": 95.57516187813599, - "activation_energy_ref": 98.84308962913929, - "activation_energy_abs_error": 3.267927751003299, - "enthalpy_of_reaction_pred": 21.64178382771206, - "enthalpy_of_reaction_ref": 27.745488826127257, - "enthalpy_of_reaction_abs_error": 6.103704998415196 - }, - "006592": { - "activation_energy_pred": 87.46793796765269, - "activation_energy_ref": 87.86871344779502, - "activation_energy_abs_error": 0.4007754801423289, - "enthalpy_of_reaction_pred": -0.6756019925524015, - "enthalpy_of_reaction_ref": -1.400374250166351, - "enthalpy_of_reaction_abs_error": 0.7247722576139495 - }, - "007440": { - "activation_energy_pred": 83.51566631131573, - "activation_energy_ref": 84.83558571030153, - "activation_energy_abs_error": 1.3199193989858031, - "enthalpy_of_reaction_pred": 65.76985397387762, - "enthalpy_of_reaction_ref": 64.08508429353242, - "enthalpy_of_reaction_abs_error": 1.6847696803451981 - }, - "002132": { - "activation_energy_pred": 95.96926304046065, - "activation_energy_ref": 97.00001505407272, - "activation_energy_abs_error": 1.030752013612073, - "enthalpy_of_reaction_pred": 39.54523663005966, - "enthalpy_of_reaction_ref": 35.00556559517281, - "enthalpy_of_reaction_abs_error": 4.539671034886851 - }, - "008408": { - "activation_energy_pred": 64.0020287600637, - "activation_energy_ref": 68.00161738900351, - "activation_energy_abs_error": 3.9995886289398186, - "enthalpy_of_reaction_pred": 9.638588426925708, - "enthalpy_of_reaction_ref": 10.49873499883688, - "enthalpy_of_reaction_abs_error": 0.8601465719111729 - }, - "000665": { - "activation_energy_pred": 83.26794558067922, - "activation_energy_ref": 79.43596395934583, - "activation_energy_abs_error": 3.831981621333398, - "enthalpy_of_reaction_pred": 70.52158798807068, - "enthalpy_of_reaction_ref": 57.92486938109505, - "enthalpy_of_reaction_abs_error": 12.596718606975628 - }, - "005317": { - "activation_energy_pred": 72.965015194437, - "activation_energy_ref": 74.83215747540817, - "activation_energy_abs_error": 1.8671422809711657, - "enthalpy_of_reaction_pred": 58.732333218242275, - "enthalpy_of_reaction_ref": 58.47717351876781, - "enthalpy_of_reaction_abs_error": 0.2551596994744614 - }, - "007024": { - "activation_energy_pred": 69.49692496604985, - "activation_energy_ref": 71.15592429239769, - "activation_energy_abs_error": 1.658999326347839, - "enthalpy_of_reaction_pred": 48.71090366222779, - "enthalpy_of_reaction_ref": 48.81452414317755, - "enthalpy_of_reaction_abs_error": 0.10362048094975762 - }, - "010093": { - "activation_energy_pred": 113.9965762080974, - "activation_energy_ref": 116.3425052423845, - "activation_energy_abs_error": 2.34592903428711, - "enthalpy_of_reaction_pred": 30.402089664363302, - "enthalpy_of_reaction_ref": 30.529560509807197, - "enthalpy_of_reaction_abs_error": 0.1274708454438951 - }, - "008850": { - "activation_energy_pred": 71.4336506780237, - "activation_energy_ref": 72.09597028497956, - "activation_energy_abs_error": 0.6623196069558617, - "enthalpy_of_reaction_pred": -0.5630016604554839, - "enthalpy_of_reaction_ref": 0.0551804201095365, - "enthalpy_of_reaction_abs_error": 0.6181820805650204 - }, - "009982": { - "activation_energy_pred": 88.72906168704503, - "activation_energy_ref": 91.85436256774119, - "activation_energy_abs_error": 3.125300880696159, - "enthalpy_of_reaction_pred": -12.678797393367859, - "enthalpy_of_reaction_ref": -7.233531173988013, - "enthalpy_of_reaction_abs_error": 5.445266219379846 - }, - "011141": { - "activation_energy_pred": 102.46630220205407, - "activation_energy_ref": 105.00888146905345, - "activation_energy_abs_error": 2.5425792669993825, - "enthalpy_of_reaction_pred": 59.13769441374461, - "enthalpy_of_reaction_ref": 59.77345555994543, - "enthalpy_of_reaction_abs_error": 0.6357611462008208 - }, - "007818": { - "activation_energy_pred": 113.83893574317335, - "activation_energy_ref": 122.97673094226047, - "activation_energy_abs_error": 9.137795199087122, - "enthalpy_of_reaction_pred": 46.52645721967565, - "enthalpy_of_reaction_ref": 47.67731863440713, - "enthalpy_of_reaction_abs_error": 1.1508614147314802 - }, - "003484": { - "activation_energy_pred": 115.32526012675953, - "activation_energy_ref": 119.62188582355157, - "activation_energy_abs_error": 4.296625696792034, - "enthalpy_of_reaction_pred": 25.323814687057165, - "enthalpy_of_reaction_ref": 25.0130358816823, - "enthalpy_of_reaction_abs_error": 0.31077880537486635 - }, - "002556": { - "activation_energy_pred": 118.62444985698676, - "activation_energy_ref": 121.97028541372856, - "activation_energy_abs_error": 3.345835556741804, - "enthalpy_of_reaction_pred": 22.193525454960763, - "enthalpy_of_reaction_ref": 22.889668710849946, - "enthalpy_of_reaction_abs_error": 0.6961432558891829 - }, - "000201": { - "activation_energy_pred": 71.41113061161013, - "activation_energy_ref": 73.51568908267654, - "activation_energy_abs_error": 2.1045584710664116, - "enthalpy_of_reaction_pred": -1.1260033209109679, - "enthalpy_of_reaction_ref": -4.344241090060677, - "enthalpy_of_reaction_abs_error": 3.2182377691497095 - }, - "005773": { - "activation_energy_pred": 75.78002349671442, - "activation_energy_ref": 75.67522696510423, - "activation_energy_abs_error": 0.10479653161019087, - "enthalpy_of_reaction_pred": 73.05509546012036, - "enthalpy_of_reaction_ref": 72.8224869222031, - "enthalpy_of_reaction_abs_error": 0.23260853791725822 - }, - "000033": { - "activation_energy_pred": 109.74028365509002, - "activation_energy_ref": 112.54346224744222, - "activation_energy_abs_error": 2.8031785923521966, - "enthalpy_of_reaction_pred": 43.46372818679083, - "enthalpy_of_reaction_ref": 43.50748124610982, - "enthalpy_of_reaction_abs_error": 0.04375305931898765 - }, - "005541": { - "activation_energy_pred": 80.75695817510132, - "activation_energy_ref": 84.3038561642752, - "activation_energy_abs_error": 3.5468979891738854, - "enthalpy_of_reaction_pred": 48.01278160326183, - "enthalpy_of_reaction_ref": 52.27153074985836, - "enthalpy_of_reaction_abs_error": 4.258749146596529 - }, - "004493": { - "activation_energy_pred": 98.93065177445533, - "activation_energy_ref": 102.80825991538586, - "activation_energy_abs_error": 3.8776081409305334, - "enthalpy_of_reaction_pred": 12.656277326954296, - "enthalpy_of_reaction_ref": 12.337696625938406, - "enthalpy_of_reaction_abs_error": 0.31858070101588964 - }, - "007216": { - "activation_energy_pred": 55.579523919703206, - "activation_energy_ref": 57.073345519340364, - "activation_energy_abs_error": 1.4938215996371582, - "enthalpy_of_reaction_pred": -22.47502628521761, - "enthalpy_of_reaction_ref": -21.321676520601613, - "enthalpy_of_reaction_abs_error": 1.1533497646159958 - }, - "011373": { - "activation_energy_pred": 90.71082753184601, - "activation_energy_ref": 90.6520211387251, - "activation_energy_abs_error": 0.05880639312090352, - "enthalpy_of_reaction_pred": 26.41603790834779, - "enthalpy_of_reaction_ref": 25.760194567847066, - "enthalpy_of_reaction_abs_error": 0.6558433405007236 - }, - "002764": { - "activation_energy_pred": 84.81057013032841, - "activation_energy_ref": 87.37268937780755, - "activation_energy_abs_error": 2.5621192474791314, - "enthalpy_of_reaction_pred": 76.68082615343155, - "enthalpy_of_reaction_ref": 78.21851285573211, - "enthalpy_of_reaction_abs_error": 1.5376867023005616 - }, - "010067": { - "activation_energy_pred": 81.72532103103003, - "activation_energy_ref": 75.94129712198628, - "activation_energy_abs_error": 5.7840239090437535, - "enthalpy_of_reaction_pred": 30.987611391203245, - "enthalpy_of_reaction_ref": 30.88252259066212, - "enthalpy_of_reaction_abs_error": 0.10508880054112524 - }, - "009976": { - "activation_energy_pred": 54.476040665234905, - "activation_energy_ref": 47.4467672695464, - "activation_energy_abs_error": 7.029273395688506, - "enthalpy_of_reaction_pred": 17.610691938898526, - "enthalpy_of_reaction_ref": 13.403755175881088, - "enthalpy_of_reaction_abs_error": 4.206936763017438 - }, - "006102": { - "activation_energy_pred": 91.43146965722553, - "activation_energy_ref": 90.98280107422033, - "activation_energy_abs_error": 0.44866858300520107, - "enthalpy_of_reaction_pred": 76.79342648549937, - "enthalpy_of_reaction_ref": 77.68982704429072, - "enthalpy_of_reaction_abs_error": 0.8964005587913562 - }, - "008098": { - "activation_energy_pred": 113.79389561034623, - "activation_energy_ref": 114.74335099561722, - "activation_energy_abs_error": 0.9494553852709942, - "enthalpy_of_reaction_pred": 57.38112923313747, - "enthalpy_of_reaction_ref": 57.556698102736846, - "enthalpy_of_reaction_abs_error": 0.175568869599374 - }, - "003470": { - "activation_energy_pred": 76.5231856884784, - "activation_energy_ref": 77.93163247746998, - "activation_energy_abs_error": 1.4084467889915686, - "enthalpy_of_reaction_pred": 62.470664243621286, - "enthalpy_of_reaction_ref": 52.37496212866972, - "enthalpy_of_reaction_abs_error": 10.095702114951564 - }, - "001327": { - "activation_energy_pred": 43.82404924949515, - "activation_energy_ref": 45.72632849798538, - "activation_energy_abs_error": 1.9022792484902311, - "enthalpy_of_reaction_pred": -11.440193740389077, - "enthalpy_of_reaction_ref": -12.51410346335615, - "enthalpy_of_reaction_abs_error": 1.0739097229670733 - }, - "005787": { - "activation_energy_pred": 63.810608195490204, - "activation_energy_ref": 66.64916427861317, - "activation_energy_abs_error": 2.838556083122967, - "enthalpy_of_reaction_pred": -12.239656098216074, - "enthalpy_of_reaction_ref": -11.206724796065828, - "enthalpy_of_reaction_abs_error": 1.0329313021502458 - }, - "004655": { - "activation_energy_pred": 77.06366728252033, - "activation_energy_ref": 81.17432766381535, - "activation_energy_abs_error": 4.11066038129502, - "enthalpy_of_reaction_pred": 49.814386916696094, - "enthalpy_of_reaction_ref": 48.91441442343057, - "enthalpy_of_reaction_abs_error": 0.8999724932655226 - }, - "001115": { - "activation_energy_pred": 78.27975086911465, - "activation_energy_ref": 80.73965324758319, - "activation_energy_abs_error": 2.4599023784685414, - "enthalpy_of_reaction_pred": 43.75648905025446, - "enthalpy_of_reaction_ref": 44.51431714836508, - "enthalpy_of_reaction_abs_error": 0.7578280981106218 - }, - "001929": { - "activation_energy_pred": 88.26740032550879, - "activation_energy_ref": 91.51009563441039, - "activation_energy_abs_error": 3.2426953089016024, - "enthalpy_of_reaction_pred": -3.850931357475929, - "enthalpy_of_reaction_ref": -3.8519247851800174, - "enthalpy_of_reaction_abs_error": 0.0009934277040883899 - }, - "004467": { - "activation_energy_pred": 72.48083376645809, - "activation_energy_ref": 73.90412602983997, - "activation_energy_abs_error": 1.4232922633818816, - "enthalpy_of_reaction_pred": 8.568885272048647, - "enthalpy_of_reaction_ref": 9.432254637009464, - "enthalpy_of_reaction_abs_error": 0.8633693649608176 - }, - "010255": { - "activation_energy_pred": 128.09413778581074, - "activation_energy_ref": 119.0321151673852, - "activation_energy_abs_error": 9.062022618425544, - "enthalpy_of_reaction_pred": 62.06530304811895, - "enthalpy_of_reaction_ref": 73.67511162383016, - "enthalpy_of_reaction_abs_error": 11.609808575711213 - }, - "006330": { - "activation_energy_pred": 83.74086697548046, - "activation_energy_ref": 86.43545607087435, - "activation_energy_abs_error": 2.6945890953938942, - "enthalpy_of_reaction_pred": 15.06592443367117, - "enthalpy_of_reaction_ref": 16.03152310315636, - "enthalpy_of_reaction_abs_error": 0.965598669485189 - }, - "011387": { - "activation_energy_pred": 49.769346783839865, - "activation_energy_ref": 49.931243664672365, - "activation_energy_abs_error": 0.16189688083250076, - "enthalpy_of_reaction_pred": 23.330788809078513, - "enthalpy_of_reaction_ref": 25.200367407640442, - "enthalpy_of_reaction_abs_error": 1.8695785985619295 - }, - "003642": { - "activation_energy_pred": 65.36449277837528, - "activation_energy_ref": 67.30717890939559, - "activation_energy_abs_error": 1.9426861310203094, - "enthalpy_of_reaction_pred": 49.37524562154431, - "enthalpy_of_reaction_ref": 52.33745864982484, - "enthalpy_of_reaction_abs_error": 2.96221302828053 - }, - "009378": { - "activation_energy_pred": 103.95262658564025, - "activation_energy_ref": 102.6448474182107, - "activation_energy_abs_error": 1.307779167429544, - "enthalpy_of_reaction_pred": 76.41058535638149, - "enthalpy_of_reaction_ref": 76.79769259062596, - "enthalpy_of_reaction_abs_error": 0.3871072342444677 - }, - "002790": { - "activation_energy_pred": 73.79825765191345, - "activation_energy_ref": 75.23337013841956, - "activation_energy_abs_error": 1.4351124865061138, - "enthalpy_of_reaction_pred": 34.72594241661136, - "enthalpy_of_reaction_ref": 27.309376660268754, - "enthalpy_of_reaction_abs_error": 7.416565756342607 - }, - "001571": { - "activation_energy_pred": 65.42079294440919, - "activation_energy_ref": 67.39832817122806, - "activation_energy_abs_error": 1.9775352268188726, - "enthalpy_of_reaction_pred": 24.80585315945791, - "enthalpy_of_reaction_ref": 26.37945653675706, - "enthalpy_of_reaction_abs_error": 1.5736033772991505 - }, - "004003": { - "activation_energy_pred": 69.49692496607895, - "activation_energy_ref": 70.07963056131848, - "activation_energy_abs_error": 0.5827055952395312, - "enthalpy_of_reaction_pred": 29.073405745701166, - "enthalpy_of_reaction_ref": 21.491155339957913, - "enthalpy_of_reaction_abs_error": 7.5822504057432525 - }, - "006754": { - "activation_energy_pred": 97.15156652740552, - "activation_energy_ref": 105.49044947838411, - "activation_energy_abs_error": 8.338882950978586, - "enthalpy_of_reaction_pred": 67.78539991826983, - "enthalpy_of_reaction_ref": 65.38689362621517, - "enthalpy_of_reaction_abs_error": 2.3985062920546625 - }, - "010631": { - "activation_energy_pred": 98.54781064533745, - "activation_energy_ref": 103.34220356575679, - "activation_energy_abs_error": 4.794392920419341, - "enthalpy_of_reaction_pred": 35.76186547183897, - "enthalpy_of_reaction_ref": 36.47874700586544, - "enthalpy_of_reaction_abs_error": 0.71688153402647 - }, - "007686": { - "activation_energy_pred": 65.3532327451394, - "activation_energy_ref": 66.51361633857596, - "activation_energy_abs_error": 1.1603835934365634, - "enthalpy_of_reaction_pred": 18.55653472847189, - "enthalpy_of_reaction_ref": 16.26746207594988, - "enthalpy_of_reaction_abs_error": 2.289072652522009 - }, - "003226": { - "activation_energy_pred": 105.30383057074505, - "activation_energy_ref": 104.71911134701804, - "activation_energy_abs_error": 0.5847192237270065, - "enthalpy_of_reaction_pred": 82.61486365456949, - "enthalpy_of_reaction_ref": 81.00693361915182, - "enthalpy_of_reaction_abs_error": 1.6079300354176667 - }, - "006566": { - "activation_energy_pred": 105.42769093604875, - "activation_energy_ref": 105.21914827721776, - "activation_energy_abs_error": 0.20854265883099288, - "enthalpy_of_reaction_pred": 31.2015520221903, - "enthalpy_of_reaction_ref": 29.33777027571341, - "enthalpy_of_reaction_abs_error": 1.8637817464768887 - }, - "010403": { - "activation_energy_pred": 97.33172705874313, - "activation_energy_ref": 100.70492347379331, - "activation_energy_abs_error": 3.373196415050188, - "enthalpy_of_reaction_pred": 94.48293865687447, - "enthalpy_of_reaction_ref": 91.01315213757334, - "enthalpy_of_reaction_abs_error": 3.469786519301124 - }, - "003828": { - "activation_energy_pred": 65.44331301082275, - "activation_energy_ref": 67.86605401226552, - "activation_energy_abs_error": 2.4227410014427733, - "enthalpy_of_reaction_pred": -1.035923055227613, - "enthalpy_of_reaction_ref": -2.3272229659196455, - "enthalpy_of_reaction_abs_error": 1.2912999106920324 - }, - "003014": { - "activation_energy_pred": 74.39503941198927, - "activation_energy_ref": 75.3672156453249, - "activation_energy_abs_error": 0.972176233335631, - "enthalpy_of_reaction_pred": -13.29809921985725, - "enthalpy_of_reaction_ref": -13.804138585168403, - "enthalpy_of_reaction_abs_error": 0.5060393653111532 - }, - "000691": { - "activation_energy_pred": 61.88514251675224, - "activation_energy_ref": 63.18676247118856, - "activation_energy_abs_error": 1.301619954436319, - "enthalpy_of_reaction_pred": 51.188110968185356, - "enthalpy_of_reaction_ref": 52.433864809339866, - "enthalpy_of_reaction_abs_error": 1.2457538411545102 - }, - "001743": { - "activation_energy_pred": 70.55536808772013, - "activation_energy_ref": 75.3345787532453, - "activation_energy_abs_error": 4.77921066552517, - "enthalpy_of_reaction_pred": 24.67073276094743, - "enthalpy_of_reaction_ref": 27.712199136061827, - "enthalpy_of_reaction_abs_error": 3.041466375114396 - }, - "004231": { - "activation_energy_pred": 74.192358814209, - "activation_energy_ref": 75.479665276187, - "activation_energy_abs_error": 1.2873064619780052, - "enthalpy_of_reaction_pred": 50.06210764727439, - "enthalpy_of_reaction_ref": 49.48664154688595, - "enthalpy_of_reaction_abs_error": 0.5754661003884394 - }, - "007229": { - "activation_energy_pred": 75.78002349668532, - "activation_energy_ref": 78.01892927050358, - "activation_energy_abs_error": 2.23890577381826, - "enthalpy_of_reaction_pred": 73.34785632352578, - "enthalpy_of_reaction_ref": 72.59348983547534, - "enthalpy_of_reaction_abs_error": 0.7543664880504366 - }, - "008261": { - "activation_energy_pred": 60.73661912945681, - "activation_energy_ref": 68.56876927881967, - "activation_energy_abs_error": 7.83215014936286, - "enthalpy_of_reaction_pred": 8.872906168719055, - "enthalpy_of_reaction_ref": 8.312544907501433, - "enthalpy_of_reaction_abs_error": 0.5603612612176221 - }, - "003689": { - "activation_energy_pred": 102.78158313193126, - "activation_energy_ref": 103.33645325741963, - "activation_energy_abs_error": 0.5548701254883781, - "enthalpy_of_reaction_pred": 77.35642814595485, - "enthalpy_of_reaction_ref": 75.09843696941971, - "enthalpy_of_reaction_abs_error": 2.2579911765351426 - }, - "000830": { - "activation_energy_pred": 103.64860568899894, - "activation_energy_ref": 108.03179341548821, - "activation_energy_abs_error": 4.383187726489268, - "enthalpy_of_reaction_pred": 59.340375011524884, - "enthalpy_of_reaction_ref": 62.75237545426353, - "enthalpy_of_reaction_abs_error": 3.412000442738645 - }, - "007827": { - "activation_energy_pred": 76.47814555565128, - "activation_energy_ref": 82.31777896243148, - "activation_energy_abs_error": 5.8396334067801945, - "enthalpy_of_reaction_pred": 29.09592581211473, - "enthalpy_of_reaction_ref": 34.98845573424478, - "enthalpy_of_reaction_abs_error": 5.892529922130052 - }, - "008053": { - "activation_energy_pred": 50.71518957341323, - "activation_energy_ref": 53.938830138533376, - "activation_energy_abs_error": 3.2236405651201494, - "enthalpy_of_reaction_pred": 17.182810676953522, - "enthalpy_of_reaction_ref": 17.230940212699352, - "enthalpy_of_reaction_abs_error": 0.048129535745829344 - }, - "010890": { - "activation_energy_pred": 77.62666894297581, - "activation_energy_ref": 78.69506035014638, - "activation_energy_abs_error": 1.0683914071705658, - "enthalpy_of_reaction_pred": 53.789178639504826, - "enthalpy_of_reaction_ref": 50.82735665378277, - "enthalpy_of_reaction_abs_error": 2.961821985722054 - }, - "011942": { - "activation_energy_pred": 95.66524214381934, - "activation_energy_ref": 101.60605641294387, - "activation_energy_abs_error": 5.94081426912453, - "enthalpy_of_reaction_pred": 32.81173677108018, - "enthalpy_of_reaction_ref": 34.20991366892122, - "enthalpy_of_reaction_abs_error": 1.39817689784104 - }, - "009181": { - "activation_energy_pred": 69.94732629443752, - "activation_energy_ref": 70.23280724982033, - "activation_energy_abs_error": 0.28548095538280904, - "enthalpy_of_reaction_pred": 55.084082458517514, - "enthalpy_of_reaction_ref": 50.97569185582688, - "enthalpy_of_reaction_abs_error": 4.108390602690633 - }, - "002569": { - "activation_energy_pred": 64.6100705533463, - "activation_energy_ref": 63.62856018645107, - "activation_energy_abs_error": 0.9815103668952361, - "enthalpy_of_reaction_pred": 23.477169240795774, - "enthalpy_of_reaction_ref": 14.098487769195344, - "enthalpy_of_reaction_abs_error": 9.37868147160043 - }, - "001788": { - "activation_energy_pred": 79.21433362543758, - "activation_energy_ref": 81.43779930402525, - "activation_energy_abs_error": 2.2234656785876723, - "enthalpy_of_reaction_pred": -0.6756019925524015, - "enthalpy_of_reaction_ref": 1.2185734670201782, - "enthalpy_of_reaction_abs_error": 1.8941754595725797 - }, - "005328": { - "activation_energy_pred": 62.98862577122054, - "activation_energy_ref": 71.04862789463368, - "activation_energy_abs_error": 8.060002123413142, - "enthalpy_of_reaction_pred": 56.570406842103694, - "enthalpy_of_reaction_ref": 56.404305484727956, - "enthalpy_of_reaction_abs_error": 0.16610135737573728 - }, - "002931": { - "activation_energy_pred": 121.25929762792657, - "activation_energy_ref": 127.2365235046891, - "activation_energy_abs_error": 5.977225876762532, - "enthalpy_of_reaction_pred": 58.68729308541515, - "enthalpy_of_reaction_ref": 57.49977753616986, - "enthalpy_of_reaction_abs_error": 1.1875155492452905 - }, - "008437": { - "activation_energy_pred": 114.58209793496644, - "activation_energy_ref": 116.67325555940624, - "activation_energy_abs_error": 2.091157624439802, - "enthalpy_of_reaction_pred": 37.63103098454303, - "enthalpy_of_reaction_ref": 39.04749013922992, - "enthalpy_of_reaction_abs_error": 1.4164591546868905 - }, - "011728": { - "activation_energy_pred": 38.71199417259777, - "activation_energy_ref": 47.77086780613172, - "activation_energy_abs_error": 9.058873633533949, - "enthalpy_of_reaction_pred": -41.842283404723275, - "enthalpy_of_reaction_ref": -39.64095644958434, - "enthalpy_of_reaction_abs_error": 2.2013269551389385 - }, - "008605": { - "activation_energy_pred": 92.85023384157103, - "activation_energy_ref": 110.42262965004193, - "activation_energy_abs_error": 17.5723958084709, - "enthalpy_of_reaction_pred": -32.54149597405922, - "enthalpy_of_reaction_ref": -27.895345048455056, - "enthalpy_of_reaction_abs_error": 4.646150925604161 - }, - "000468": { - "activation_energy_pred": 62.04278298167628, - "activation_energy_ref": 62.08853810047731, - "activation_energy_abs_error": 0.045755118801025674, - "enthalpy_of_reaction_pred": -31.167771922569955, - "enthalpy_of_reaction_ref": -31.88484908445389, - "enthalpy_of_reaction_abs_error": 0.7170771618839353 - }, - "005926": { - "activation_energy_pred": 92.21967198187485, - "activation_energy_ref": 95.85600401705597, - "activation_energy_abs_error": 3.6363320351811126, - "enthalpy_of_reaction_pred": 56.705527240614174, - "enthalpy_of_reaction_ref": 60.61905805426068, - "enthalpy_of_reaction_abs_error": 3.913530813646503 - }, - "006559": { - "activation_energy_pred": 41.391882076335605, - "activation_energy_ref": 52.66450251956121, - "activation_energy_abs_error": 11.272620443225605, - "enthalpy_of_reaction_pred": -44.22941044502659, - "enthalpy_of_reaction_ref": -40.205398941761814, - "enthalpy_of_reaction_abs_error": 4.024011503264774 - }, - "003817": { - "activation_energy_pred": 69.04652363769128, - "activation_energy_ref": 71.12442865179037, - "activation_energy_abs_error": 2.0779050140990876, - "enthalpy_of_reaction_pred": 54.7237613958132, - "enthalpy_of_reaction_ref": 55.207543681462994, - "enthalpy_of_reaction_abs_error": 0.4837822856497951 - }, - "009511": { - "activation_energy_pred": 62.80846523991204, - "activation_energy_ref": 68.25793554703705, - "activation_energy_abs_error": 5.4494703071250115, - "enthalpy_of_reaction_pred": 9.233227231394267, - "enthalpy_of_reaction_ref": 7.3638853437732905, - "enthalpy_of_reaction_abs_error": 1.8693418876209762 - }, - "009723": { - "activation_energy_pred": 71.59129114291864, - "activation_energy_ref": 73.85182782335323, - "activation_energy_abs_error": 2.2605366804345977, - "enthalpy_of_reaction_pred": 14.638043171726167, - "enthalpy_of_reaction_ref": 15.827313392714132, - "enthalpy_of_reaction_abs_error": 1.1892702209879644 - }, - "003219": { - "activation_energy_pred": 119.4013921484293, - "activation_energy_ref": 120.06434857333079, - "activation_energy_abs_error": 0.6629564249014948, - "enthalpy_of_reaction_pred": 28.22890325501794, - "enthalpy_of_reaction_ref": 29.0314953373163, - "enthalpy_of_reaction_abs_error": 0.8025920822983608 - }, - "004800": { - "activation_energy_pred": 52.584355086117284, - "activation_energy_ref": 54.35151442728238, - "activation_energy_abs_error": 1.7671593411650974, - "enthalpy_of_reaction_pred": 9.12062689929735, - "enthalpy_of_reaction_ref": 10.459921342990128, - "enthalpy_of_reaction_abs_error": 1.3392944436927792 - }, - "008295": { - "activation_energy_pred": 107.2405562826898, - "activation_energy_ref": 112.41388060458121, - "activation_energy_abs_error": 5.173324321891414, - "enthalpy_of_reaction_pred": 25.60531551731401, - "enthalpy_of_reaction_ref": 26.213517184456578, - "enthalpy_of_reaction_abs_error": 0.6082016671425663 - }, - "009347": { - "activation_energy_pred": 70.49906792165712, - "activation_energy_ref": 74.38928546395618, - "activation_energy_abs_error": 3.8902175422990695, - "enthalpy_of_reaction_pred": -2.5898076380835846, - "enthalpy_of_reaction_ref": 4.4383464233833365, - "enthalpy_of_reaction_abs_error": 7.028154061466921 - }, - "001916": { - "activation_energy_pred": 94.01001726210234, - "activation_energy_ref": 95.38889633555664, - "activation_energy_abs_error": 1.3788790734543, - "enthalpy_of_reaction_pred": 86.8486361411633, - "enthalpy_of_reaction_ref": 87.51883670545067, - "enthalpy_of_reaction_abs_error": 0.6702005642873701 - }, - "004458": { - "activation_energy_pred": 51.16559090177179, - "activation_energy_ref": 54.73980918081361, - "activation_energy_abs_error": 3.5742182790418155, - "enthalpy_of_reaction_pred": 13.579600050055888, - "enthalpy_of_reaction_ref": 16.04947326204274, - "enthalpy_of_reaction_abs_error": 2.469873211986851 - }, - "001318": { - "activation_energy_pred": 90.72208756505279, - "activation_energy_ref": 93.81379534178996, - "activation_energy_abs_error": 3.0917077767371666, - "enthalpy_of_reaction_pred": 33.937740091991145, - "enthalpy_of_reaction_ref": 28.486797241697786, - "enthalpy_of_reaction_abs_error": 5.450942850293359 - }, - "010058": { - "activation_energy_pred": 119.10863128499477, - "activation_energy_ref": 120.90545602925704, - "activation_energy_abs_error": 1.796824744262267, - "enthalpy_of_reaction_pred": 86.6572155765898, - "enthalpy_of_reaction_ref": 90.31223945468082, - "enthalpy_of_reaction_abs_error": 3.655023878091015 - }, - "009949": { - "activation_energy_pred": 54.9714821264206, - "activation_energy_ref": 58.25961153674871, - "activation_energy_abs_error": 3.2881294103281107, - "enthalpy_of_reaction_pred": -1.666484914952889, - "enthalpy_of_reaction_ref": -2.689702231582487, - "enthalpy_of_reaction_abs_error": 1.023217316629598 - }, - "010864": { - "activation_energy_pred": 95.57516187813599, - "activation_energy_ref": 101.04236580253928, - "activation_energy_abs_error": 5.467203924403293, - "enthalpy_of_reaction_pred": 56.16504564657225, - "enthalpy_of_reaction_ref": 59.61638241421315, - "enthalpy_of_reaction_abs_error": 3.451336767640896 - }, - "009175": { - "activation_energy_pred": 100.32689589235815, - "activation_energy_ref": 103.12725792164565, - "activation_energy_abs_error": 2.8003620292874984, - "enthalpy_of_reaction_pred": 79.00039299446507, - "enthalpy_of_reaction_ref": 75.82843829217018, - "enthalpy_of_reaction_abs_error": 3.1719547022948973 - }, - "006901": { - "activation_energy_pred": 70.10496675933246, - "activation_energy_ref": 70.69671055435902, - "activation_energy_abs_error": 0.5917437950265594, - "enthalpy_of_reaction_pred": 62.69586490781512, - "enthalpy_of_reaction_ref": 62.955137061100686, - "enthalpy_of_reaction_abs_error": 0.25927215328556485 - }, - "006561": { - "activation_energy_pred": 67.3800387227675, - "activation_energy_ref": 72.07346465848968, - "activation_energy_abs_error": 4.693425935722189, - "enthalpy_of_reaction_pred": 43.125927190558286, - "enthalpy_of_reaction_ref": 34.88898362632608, - "enthalpy_of_reaction_abs_error": 8.236943564232206 - }, - "010404": { - "activation_energy_pred": 105.52903123490978, - "activation_energy_ref": 108.55848067210172, - "activation_energy_abs_error": 3.0294494371919427, - "enthalpy_of_reaction_pred": -7.24020135338651, - "enthalpy_of_reaction_ref": -6.025301823683549, - "enthalpy_of_reaction_abs_error": 1.2148995297029614 - }, - "009529": { - "activation_energy_pred": 90.68830746543244, - "activation_energy_ref": 92.19644143842743, - "activation_energy_abs_error": 1.5081339729949832, - "enthalpy_of_reaction_pred": 75.46474256683723, - "enthalpy_of_reaction_ref": 65.73880243240274, - "enthalpy_of_reaction_abs_error": 9.725940134434495 - }, - "003013": { - "activation_energy_pred": 72.89745499519631, - "activation_energy_ref": 75.48524559225189, - "activation_energy_abs_error": 2.587790597055573, - "enthalpy_of_reaction_pred": 25.40263491953374, - "enthalpy_of_reaction_ref": 26.851150810311083, - "enthalpy_of_reaction_abs_error": 1.4485158907773439 - }, - "000696": { - "activation_energy_pred": 132.19278987386497, - "activation_energy_ref": 134.34788423610735, - "activation_energy_abs_error": 2.15509436224238, - "enthalpy_of_reaction_pred": 121.75473908911226, - "enthalpy_of_reaction_ref": 112.80645992979407, - "enthalpy_of_reaction_abs_error": 8.94827915931819 - }, - "001744": { - "activation_energy_pred": 52.47175475402037, - "activation_energy_ref": 54.486790844006464, - "activation_energy_abs_error": 2.015036089986097, - "enthalpy_of_reaction_pred": 26.68627870536875, - "enthalpy_of_reaction_ref": 26.974484090605984, - "enthalpy_of_reaction_abs_error": 0.2882053852372337 - }, - "004236": { - "activation_energy_pred": 72.91997506160988, - "activation_energy_ref": 73.09842704969924, - "activation_energy_abs_error": 0.17845198808936402, - "enthalpy_of_reaction_pred": 41.61708274052944, - "enthalpy_of_reaction_ref": 40.76390036279918, - "enthalpy_of_reaction_abs_error": 0.8531823777302634 - }, - "004838": { - "activation_energy_pred": 116.64268401221489, - "activation_energy_ref": 119.67763539467705, - "activation_energy_abs_error": 3.034951382462168, - "enthalpy_of_reaction_pred": 39.815477427095175, - "enthalpy_of_reaction_ref": 40.592659936170094, - "enthalpy_of_reaction_abs_error": 0.7771825090749189 - }, - "001576": { - "activation_energy_pred": 115.82070158797433, - "activation_energy_ref": 119.82385118369712, - "activation_energy_abs_error": 4.003149595722789, - "enthalpy_of_reaction_pred": 29.23104621062521, - "enthalpy_of_reaction_ref": 29.671676212281454, - "enthalpy_of_reaction_abs_error": 0.44063000165624544 - }, - "004004": { - "activation_energy_pred": 51.68355242940015, - "activation_energy_ref": 51.964326281740796, - "activation_energy_abs_error": 0.2807738523406442, - "enthalpy_of_reaction_pred": -2.2407466085860506, - "enthalpy_of_reaction_ref": -2.5284848251903895, - "enthalpy_of_reaction_abs_error": 0.28773821660433896 - }, - "006753": { - "activation_energy_pred": 84.33764873552718, - "activation_energy_ref": 95.71920086990576, - "activation_energy_abs_error": 11.38155213437858, - "enthalpy_of_reaction_pred": 45.558094363688724, - "enthalpy_of_reaction_ref": 45.81249809588189, - "enthalpy_of_reaction_abs_error": 0.25440373219316825 - }, - "007681": { - "activation_energy_pred": 58.28193188988371, - "activation_energy_ref": 58.96084606923978, - "activation_energy_abs_error": 0.6789141793560702, - "enthalpy_of_reaction_pred": 35.379024342721095, - "enthalpy_of_reaction_ref": 30.417677645513322, - "enthalpy_of_reaction_abs_error": 4.961346697207773 - }, - "010636": { - "activation_energy_pred": 52.87711594955181, - "activation_energy_ref": 54.129560067347484, - "activation_energy_abs_error": 1.252444117795676, - "enthalpy_of_reaction_pred": 12.63375726051163, - "enthalpy_of_reaction_ref": 12.628547444735887, - "enthalpy_of_reaction_abs_error": 0.005209815775742754 - }, - "003221": { - "activation_energy_pred": 88.08723979414208, - "activation_energy_ref": 91.45300087120268, - "activation_energy_abs_error": 3.365761077060597, - "enthalpy_of_reaction_pred": -4.458973150758538, - "enthalpy_of_reaction_ref": -4.1836891574494075, - "enthalpy_of_reaction_abs_error": 0.2752839933091309 - }, - "001112": { - "activation_energy_pred": 82.15320229300414, - "activation_energy_ref": 85.89753124953131, - "activation_energy_abs_error": 3.74432895652717, - "enthalpy_of_reaction_pred": 1.5764046492695343, - "enthalpy_of_reaction_ref": -2.651830718445126, - "enthalpy_of_reaction_abs_error": 4.22823536771466 - }, - "004460": { - "activation_energy_pred": 109.31240239314502, - "activation_energy_ref": 113.25459900460555, - "activation_energy_abs_error": 3.942196611460531, - "enthalpy_of_reaction_pred": 68.88888317276724, - "enthalpy_of_reaction_ref": 59.37391263680183, - "enthalpy_of_reaction_abs_error": 9.514970535965404 - }, - "010252": { - "activation_energy_pred": 72.35697340115439, - "activation_energy_ref": 72.30498270169483, - "activation_energy_abs_error": 0.0519906994595658, - "enthalpy_of_reaction_pred": 60.30873786751181, - "enthalpy_of_reaction_ref": 58.5418271352537, - "enthalpy_of_reaction_abs_error": 1.7669107322581112 - }, - "011380": { - "activation_energy_pred": 107.17299608342, - "activation_energy_ref": 112.99801848491188, - "activation_energy_abs_error": 5.8250224014918786, - "enthalpy_of_reaction_pred": 64.83527121751104, - "enthalpy_of_reaction_ref": 63.910680027038325, - "enthalpy_of_reaction_abs_error": 0.9245911904727109 - }, - "006337": { - "activation_energy_pred": 117.93758783125668, - "activation_energy_ref": 120.65154016567976, - "activation_energy_abs_error": 2.713952334423084, - "enthalpy_of_reaction_pred": 101.43037914685556, - "enthalpy_of_reaction_ref": 102.53200151509373, - "enthalpy_of_reaction_abs_error": 1.1016223682381678 - }, - "003645": { - "activation_energy_pred": 72.58217406534823, - "activation_energy_ref": 77.6466165552556, - "activation_energy_abs_error": 5.064442489907378, - "enthalpy_of_reaction_pred": -11.057352611242095, - "enthalpy_of_reaction_ref": -6.593777319183573, - "enthalpy_of_reaction_abs_error": 4.463575292058522 - }, - "002797": { - "activation_energy_pred": 124.59226745777414, - "activation_energy_ref": 127.20440399418294, - "activation_energy_abs_error": 2.612136536408798, - "enthalpy_of_reaction_pred": 33.56615899608005, - "enthalpy_of_reaction_ref": 32.812360638490645, - "enthalpy_of_reaction_abs_error": 0.7537983575894032 - }, - "010060": { - "activation_energy_pred": 69.47440489963628, - "activation_energy_ref": 71.94210088872933, - "activation_energy_abs_error": 2.4676959890930448, - "enthalpy_of_reaction_pred": 67.28995845708414, - "enthalpy_of_reaction_ref": 66.61907287861686, - "enthalpy_of_reaction_abs_error": 0.6708855784672778 - }, - "006105": { - "activation_energy_pred": 106.90275528639904, - "activation_energy_ref": 110.51830520026851, - "activation_energy_abs_error": 3.615549913869472, - "enthalpy_of_reaction_pred": 73.84329778474057, - "enthalpy_of_reaction_ref": 74.5607978531043, - "enthalpy_of_reaction_abs_error": 0.7175000683637336 - }, - "009971": { - "activation_energy_pred": 109.62768332299311, - "activation_energy_ref": 117.08857093262486, - "activation_energy_abs_error": 7.4608876096317545, - "enthalpy_of_reaction_pred": 9.188187098567141, - "enthalpy_of_reaction_ref": 8.977320638892706, - "enthalpy_of_reaction_abs_error": 0.21086645967443474 - }, - "003477": { - "activation_energy_pred": 67.14357802538143, - "activation_energy_ref": 64.42300923985022, - "activation_energy_abs_error": 2.7205687855312135, - "enthalpy_of_reaction_pred": 26.629978539334843, - "enthalpy_of_reaction_ref": 24.74106349644717, - "enthalpy_of_reaction_abs_error": 1.8889150428876746 - }, - "006939": { - "activation_energy_pred": 76.50066562206484, - "activation_energy_ref": 77.29867825238034, - "activation_energy_abs_error": 0.7980126303154975, - "enthalpy_of_reaction_pred": 18.016053134400863, - "enthalpy_of_reaction_ref": 18.978129147348227, - "enthalpy_of_reaction_abs_error": 0.9620760129473638 - }, - "001320": { - "activation_energy_pred": 121.13543726259377, - "activation_energy_ref": 122.44206703655072, - "activation_energy_abs_error": 1.3066297739569563, - "enthalpy_of_reaction_pred": 93.4807957012672, - "enthalpy_of_reaction_ref": 91.89087156963069, - "enthalpy_of_reaction_abs_error": 1.5899241316365078 - }, - "005780": { - "activation_energy_pred": 71.53499097688473, - "activation_energy_ref": 72.78172233951045, - "activation_energy_abs_error": 1.2467313626257237, - "enthalpy_of_reaction_pred": 67.04223772647674, - "enthalpy_of_reaction_ref": 65.65181092271814, - "enthalpy_of_reaction_abs_error": 1.3904268037586007 - }, - "004652": { - "activation_energy_pred": 43.148447256942745, - "activation_energy_ref": 44.19973392205429, - "activation_energy_abs_error": 1.0512866651115473, - "enthalpy_of_reaction_pred": 46.54897728606011, - "enthalpy_of_reaction_ref": 42.2909850863507, - "enthalpy_of_reaction_abs_error": 4.257992199709406 - }, - "000034": { - "activation_energy_pred": 122.9032624764368, - "activation_energy_ref": 126.00333716234309, - "activation_energy_abs_error": 3.100074685906293, - "enthalpy_of_reaction_pred": 34.241760988603346, - "enthalpy_of_reaction_ref": 35.99330111374729, - "enthalpy_of_reaction_abs_error": 1.751540125143947 - }, - "005546": { - "activation_energy_pred": 54.02563933687634, - "activation_energy_ref": 53.90391795997857, - "activation_energy_abs_error": 0.12172137689776719, - "enthalpy_of_reaction_pred": 6.936180456774309, - "enthalpy_of_reaction_ref": 6.037471804796951, - "enthalpy_of_reaction_abs_error": 0.8987086519773584 - }, - "000808": { - "activation_energy_pred": 60.42133819957962, - "activation_energy_ref": 61.55197459820192, - "activation_energy_abs_error": 1.1306363986223005, - "enthalpy_of_reaction_pred": 59.38541514435201, - "enthalpy_of_reaction_ref": 56.66236052609747, - "enthalpy_of_reaction_abs_error": 2.7230546182545368 - }, - "004494": { - "activation_energy_pred": 53.44011761000729, - "activation_energy_ref": 55.81159111895249, - "activation_energy_abs_error": 2.3714735089452006, - "enthalpy_of_reaction_pred": 15.80908662546426, - "enthalpy_of_reaction_ref": 22.308830902707996, - "enthalpy_of_reaction_abs_error": 6.499744277243735 - }, - "007211": { - "activation_energy_pred": 53.39507747715106, - "activation_energy_ref": 55.27536145164049, - "activation_energy_abs_error": 1.88028397448943, - "enthalpy_of_reaction_pred": 12.476116795587586, - "enthalpy_of_reaction_ref": 14.999759011494461, - "enthalpy_of_reaction_abs_error": 2.523642215906875 - }, - "011374": { - "activation_energy_pred": 85.93657345121028, - "activation_energy_ref": 84.90832265253994, - "activation_energy_abs_error": 1.0282507986703422, - "enthalpy_of_reaction_pred": 68.19076111380127, - "enthalpy_of_reaction_ref": 66.7328837029927, - "enthalpy_of_reaction_abs_error": 1.4578774108085781 - }, - "008259": { - "activation_energy_pred": 64.54251035410562, - "activation_energy_ref": 66.59088666009484, - "activation_energy_abs_error": 2.0483763059892226, - "enthalpy_of_reaction_pred": -29.636407406127546, - "enthalpy_of_reaction_ref": -28.901695509353885, - "enthalpy_of_reaction_abs_error": 0.7347118967736606 - }, - "002763": { - "activation_energy_pred": 84.73174989785184, - "activation_energy_ref": 86.3384158758272, - "activation_energy_abs_error": 1.6066659779753536, - "enthalpy_of_reaction_pred": 28.17260308895493, - "enthalpy_of_reaction_ref": 27.61842788872309, - "enthalpy_of_reaction_abs_error": 0.554175200231839 - }, - "008857": { - "activation_energy_pred": 90.12530580500606, - "activation_energy_ref": 96.92780057617347, - "activation_energy_abs_error": 6.802494771167403, - "enthalpy_of_reaction_pred": 41.77472320545348, - "enthalpy_of_reaction_ref": 39.02778766019037, - "enthalpy_of_reaction_abs_error": 2.7469355452631135 - }, - "010094": { - "activation_energy_pred": 78.95535286163795, - "activation_energy_ref": 80.09420581129962, - "activation_energy_abs_error": 1.1388529496616684, - "enthalpy_of_reaction_pred": 35.58170494050137, - "enthalpy_of_reaction_ref": 37.9352351592097, - "enthalpy_of_reaction_abs_error": 2.353530218708329 - }, - "007023": { - "activation_energy_pred": 52.47175475402037, - "activation_energy_ref": 53.22790020852699, - "activation_energy_abs_error": 0.7561454545066226, - "enthalpy_of_reaction_pred": 31.933454180776607, - "enthalpy_of_reaction_ref": 33.42198927048594, - "enthalpy_of_reaction_abs_error": 1.4885350897093304 - }, - "011146": { - "activation_energy_pred": 67.44759892203729, - "activation_energy_ref": 67.88732275483198, - "activation_energy_abs_error": 0.43972383279469796, - "enthalpy_of_reaction_pred": 37.450870453205425, - "enthalpy_of_reaction_ref": 35.50108244927833, - "enthalpy_of_reaction_abs_error": 1.9497880039270967 - }, - "009985": { - "activation_energy_pred": 71.4336506780237, - "activation_energy_ref": 74.20374158688355, - "activation_energy_abs_error": 2.7700909088598564, - "enthalpy_of_reaction_pred": 11.485233873216202, - "enthalpy_of_reaction_ref": 10.910920605820138, - "enthalpy_of_reaction_abs_error": 0.5743132673960645 - }, - "003483": { - "activation_energy_pred": 88.15479999338277, - "activation_energy_ref": 91.54009592003422, - "activation_energy_abs_error": 3.3852959266514517, - "enthalpy_of_reaction_pred": 46.177396190178115, - "enthalpy_of_reaction_ref": 45.860136417119065, - "enthalpy_of_reaction_abs_error": 0.3172597730590496 - }, - "002551": { - "activation_energy_pred": 79.7210351198446, - "activation_energy_ref": 95.51320169077371, - "activation_energy_abs_error": 15.792166570929112, - "enthalpy_of_reaction_pred": 3.220369497779757, - "enthalpy_of_reaction_ref": 0.9617251890304033, - "enthalpy_of_reaction_abs_error": 2.2586443087493535 - }, - "000206": { - "activation_energy_pred": 73.02131536047091, - "activation_energy_ref": 76.9000036767975, - "activation_energy_abs_error": 3.8786883163265884, - "enthalpy_of_reaction_pred": 66.28781550147687, - "enthalpy_of_reaction_ref": 70.86931744549656, - "enthalpy_of_reaction_abs_error": 4.581501944019692 - }, - "005774": { - "activation_energy_pred": 70.80308881832752, - "activation_energy_ref": 72.81025048790616, - "activation_energy_abs_error": 2.007161669578636, - "enthalpy_of_reaction_pred": 64.93661151643028, - "enthalpy_of_reaction_ref": 66.72581913886825, - "enthalpy_of_reaction_abs_error": 1.7892076224379707 - }, - "006595": { - "activation_energy_pred": 58.214371690613916, - "activation_energy_ref": 63.67061210479005, - "activation_energy_abs_error": 5.456240414176136, - "enthalpy_of_reaction_pred": -18.331334064278053, - "enthalpy_of_reaction_ref": -19.307128963962896, - "enthalpy_of_reaction_abs_error": 0.9757948996848427 - }, - "011522": { - "activation_energy_pred": 65.33071267869673, - "activation_energy_ref": 69.74045448660036, - "activation_energy_abs_error": 4.409741807903629, - "enthalpy_of_reaction_pred": 53.1248366801301, - "enthalpy_of_reaction_ref": 53.210498869389994, - "enthalpy_of_reaction_abs_error": 0.08566218925989233 - }, - "002909": { - "activation_energy_pred": 109.98800438569742, - "activation_energy_ref": 112.22100446780678, - "activation_energy_abs_error": 2.2330000821093563, - "enthalpy_of_reaction_pred": 93.42449553520419, - "enthalpy_of_reaction_ref": 93.86151950634667, - "enthalpy_of_reaction_abs_error": 0.43702397114248015 - }, - "007447": { - "activation_energy_pred": 100.93493768564076, - "activation_energy_ref": 101.94262424454791, - "activation_energy_abs_error": 1.007686558907153, - "enthalpy_of_reaction_pred": 81.88296149598318, - "enthalpy_of_reaction_ref": 80.55138196342159, - "enthalpy_of_reaction_abs_error": 1.331579532561591 - }, - "002135": { - "activation_energy_pred": 74.98056113885832, - "activation_energy_ref": 75.17023308674106, - "activation_energy_abs_error": 0.18967194788274355, - "enthalpy_of_reaction_pred": -8.02840367803583, - "enthalpy_of_reaction_ref": -9.12136104083038, - "enthalpy_of_reaction_abs_error": 1.0929573627945501 - }, - "000662": { - "activation_energy_pred": 53.15861677977955, - "activation_energy_ref": 54.34346969341277, - "activation_energy_abs_error": 1.1848529136332218, - "enthalpy_of_reaction_pred": -7.262721419829177, - "enthalpy_of_reaction_ref": -6.732101486530155, - "enthalpy_of_reaction_abs_error": 0.5306199332990218 - }, - "005310": { - "activation_energy_pred": 47.87766120475135, - "activation_energy_ref": 48.61861675931141, - "activation_energy_abs_error": 0.7409555545600597, - "enthalpy_of_reaction_pred": 24.79459312625113, - "enthalpy_of_reaction_ref": 24.175445679022232, - "enthalpy_of_reaction_abs_error": 0.6191474472288974 - }, - "000450": { - "activation_energy_pred": 114.61587803458679, - "activation_energy_ref": 114.9845111607865, - "activation_energy_abs_error": 0.3686331261997111, - "enthalpy_of_reaction_pred": 62.07656308129663, - "enthalpy_of_reaction_ref": 57.29462166700978, - "enthalpy_of_reaction_abs_error": 4.781941414286848 - }, - "001582": { - "activation_energy_pred": 41.18920147858444, - "activation_energy_ref": 43.5338937464403, - "activation_energy_abs_error": 2.344692267855862, - "enthalpy_of_reaction_pred": -38.734514239040436, - "enthalpy_of_reaction_ref": -38.63617789981072, - "enthalpy_of_reaction_abs_error": 0.09833633922971785 - }, - "005122": { - "activation_energy_pred": 106.83519508715835, - "activation_energy_ref": 110.26140119950287, - "activation_energy_abs_error": 3.4262061123445164, - "enthalpy_of_reaction_pred": 33.30717823226587, - "enthalpy_of_reaction_ref": 35.06059585229377, - "enthalpy_of_reaction_abs_error": 1.7534176200279035 - }, - "011710": { - "activation_energy_pred": 103.20946439387626, - "activation_energy_ref": 103.29769959152327, - "activation_energy_abs_error": 0.08823519764700904, - "enthalpy_of_reaction_pred": 90.03522553932271, - "enthalpy_of_reaction_ref": 90.34979890738032, - "enthalpy_of_reaction_abs_error": 0.3145733680576086 - }, - "007675": { - "activation_energy_pred": 50.444948776392266, - "activation_energy_ref": 48.96008374550729, - "activation_energy_abs_error": 1.4848650308849756, - "enthalpy_of_reaction_pred": -17.858412669505924, - "enthalpy_of_reaction_ref": -19.62566010322189, - "enthalpy_of_reaction_abs_error": 1.7672474337159656 - }, - "002307": { - "activation_energy_pred": 48.36184263275936, - "activation_energy_ref": 50.90064461209113, - "activation_energy_abs_error": 2.5388019793317653, - "enthalpy_of_reaction_pred": 15.550105861679185, - "enthalpy_of_reaction_ref": 16.01012735266704, - "enthalpy_of_reaction_abs_error": 0.46002149098785594 - }, - "010863": { - "activation_energy_pred": 67.92052031678031, - "activation_energy_ref": 73.19874943298055, - "activation_energy_abs_error": 5.278229116200237, - "enthalpy_of_reaction_pred": 4.571573482855456, - "enthalpy_of_reaction_ref": 2.9283979788888246, - "enthalpy_of_reaction_abs_error": 1.6431755039666314 - }, - "003448": { - "activation_energy_pred": 113.9965762080974, - "activation_energy_ref": 115.30563341203379, - "activation_energy_abs_error": 1.3090572039363906, - "enthalpy_of_reaction_pred": 34.60208205130766, - "enthalpy_of_reaction_ref": 35.75129952112911, - "enthalpy_of_reaction_abs_error": 1.1492174698214512 - }, - "006906": { - "activation_energy_pred": 77.82934954072698, - "activation_energy_ref": 80.04075010097586, - "activation_energy_abs_error": 2.211400560248876, - "enthalpy_of_reaction_pred": -0.5404815940419212, - "enthalpy_of_reaction_ref": 0.17665464090532623, - "enthalpy_of_reaction_abs_error": 0.7171362349472474 - }, - "009172": { - "activation_energy_pred": 71.02828948249226, - "activation_energy_ref": 72.36892572656507, - "activation_energy_abs_error": 1.3406362440728117, - "enthalpy_of_reaction_pred": 17.745812337409006, - "enthalpy_of_reaction_ref": 18.748213073035004, - "enthalpy_of_reaction_abs_error": 1.0024007356259972 - }, - "006308": { - "activation_energy_pred": 84.47276913406677, - "activation_energy_ref": 94.35097643893096, - "activation_energy_abs_error": 9.87820730486419, - "enthalpy_of_reaction_pred": 62.20042344662943, - "enthalpy_of_reaction_ref": 55.74461132485885, - "enthalpy_of_reaction_abs_error": 6.4558121217705775 - }, - "008292": { - "activation_energy_pred": 80.12639631537604, - "activation_energy_ref": 84.15184156049509, - "activation_energy_abs_error": 4.025445245119045, - "enthalpy_of_reaction_pred": 36.34738719870802, - "enthalpy_of_reaction_ref": 38.68769542177324, - "enthalpy_of_reaction_abs_error": 2.3403082230652217 - }, - "009340": { - "activation_energy_pred": 117.28450590511784, - "activation_energy_ref": 121.42718784374301, - "activation_energy_abs_error": 4.142681938625174, - "enthalpy_of_reaction_pred": 83.86472734075505, - "enthalpy_of_reaction_ref": 71.16970132515416, - "enthalpy_of_reaction_abs_error": 12.695026015600888 - }, - "001911": { - "activation_energy_pred": 97.61322788899997, - "activation_energy_ref": 100.09999513847288, - "activation_energy_abs_error": 2.486767249472905, - "enthalpy_of_reaction_pred": 36.8540886931296, - "enthalpy_of_reaction_ref": 35.67605618061498, - "enthalpy_of_reaction_abs_error": 1.1780325125146192 - }, - "010609": { - "activation_energy_pred": 138.47588840452954, - "activation_energy_ref": 144.25637744460255, - "activation_energy_abs_error": 5.780489040073007, - "enthalpy_of_reaction_pred": 70.7580486854713, - "enthalpy_of_reaction_ref": 61.0054029476014, - "enthalpy_of_reaction_abs_error": 9.752645737869898 - }, - "009724": { - "activation_energy_pred": 81.3199598355277, - "activation_energy_ref": 103.652233269735, - "activation_energy_abs_error": 22.33227343420731, - "enthalpy_of_reaction_pred": -20.132939377741423, - "enthalpy_of_reaction_ref": -20.928795175103005, - "enthalpy_of_reaction_abs_error": 0.7958557973615825 - }, - "004807": { - "activation_energy_pred": 84.56284939972102, - "activation_energy_ref": 86.10923674859805, - "activation_energy_abs_error": 1.5463873488770332, - "enthalpy_of_reaction_pred": 14.277722109021852, - "enthalpy_of_reaction_ref": 13.874466957931872, - "enthalpy_of_reaction_abs_error": 0.40325515108997934 - }, - "001549": { - "activation_energy_pred": 108.7156206330692, - "activation_energy_ref": 108.24710339159355, - "activation_energy_abs_error": 0.468517241475638, - "enthalpy_of_reaction_pred": 71.94035217241617, - "enthalpy_of_reaction_ref": 66.34407357606688, - "enthalpy_of_reaction_abs_error": 5.596278596349293 - }, - "004209": { - "activation_energy_pred": 71.28727024627733, - "activation_energy_ref": 73.15156900533475, - "activation_energy_abs_error": 1.8642987590574194, - "enthalpy_of_reaction_pred": 51.55969206409645, - "enthalpy_of_reaction_ref": 53.00051105199964, - "enthalpy_of_reaction_abs_error": 1.4408189879031852 - }, - "003810": { - "activation_energy_pred": 131.22442701790715, - "activation_energy_ref": 132.3605417869403, - "activation_energy_abs_error": 1.1361147690331563, - "enthalpy_of_reaction_pred": 26.033196779259015, - "enthalpy_of_reaction_ref": 28.777447257569293, - "enthalpy_of_reaction_abs_error": 2.7442504783102777 - }, - "009516": { - "activation_energy_pred": 82.22076249227393, - "activation_energy_ref": 80.79079426382668, - "activation_energy_abs_error": 1.429968228447251, - "enthalpy_of_reaction_pred": 25.537755318073323, - "enthalpy_of_reaction_ref": 25.562019615870668, - "enthalpy_of_reaction_abs_error": 0.024264297797344625 - }, - "006798": { - "activation_energy_pred": 71.41113061161013, - "activation_energy_ref": 74.81110961613012, - "activation_energy_abs_error": 3.3999790045199916, - "enthalpy_of_reaction_pred": 17.655732071754755, - "enthalpy_of_reaction_ref": 20.505065339413704, - "enthalpy_of_reaction_abs_error": 2.849333267658949 - }, - "002338": { - "activation_energy_pred": 80.17143644820317, - "activation_energy_ref": 82.45432526999502, - "activation_energy_abs_error": 2.2828888217918575, - "enthalpy_of_reaction_pred": 36.26856696623145, - "enthalpy_of_reaction_ref": 36.58603198302444, - "enthalpy_of_reaction_abs_error": 0.317465016792994 - }, - "008602": { - "activation_energy_pred": 89.50600397848757, - "activation_energy_ref": 102.3344400790811, - "activation_energy_abs_error": 12.828436100593535, - "enthalpy_of_reaction_pred": 11.654134371347027, - "enthalpy_of_reaction_ref": 15.034108753345208, - "enthalpy_of_reaction_abs_error": 3.3799743819981813 - }, - "005921": { - "activation_energy_pred": 67.71783971902914, - "activation_energy_ref": 69.9335716497153, - "activation_energy_abs_error": 2.215731930686161, - "enthalpy_of_reaction_pred": 27.29432049865136, - "enthalpy_of_reaction_ref": 25.10204489703756, - "enthalpy_of_reaction_abs_error": 2.192275601613801 - }, - "002936": { - "activation_energy_pred": 83.7746470751008, - "activation_energy_ref": 85.62335705911391, - "activation_energy_abs_error": 1.8487099840131123, - "enthalpy_of_reaction_pred": 62.31302377869724, - "enthalpy_of_reaction_ref": 62.64896158291958, - "enthalpy_of_reaction_abs_error": 0.33593780422233976 - }, - "007478": { - "activation_energy_pred": 129.44534177088644, - "activation_energy_ref": 130.49384763059788, - "activation_energy_abs_error": 1.0485058597114403, - "enthalpy_of_reaction_pred": 79.00039299446507, - "enthalpy_of_reaction_ref": 74.671833767934, - "enthalpy_of_reaction_abs_error": 4.32855922653107 - }, - "008430": { - "activation_energy_pred": 61.975222782435594, - "activation_energy_ref": 63.2676043882675, - "activation_energy_abs_error": 1.2923816058319062, - "enthalpy_of_reaction_pred": 31.775813715852564, - "enthalpy_of_reaction_ref": 33.77751880622236, - "enthalpy_of_reaction_abs_error": 2.0017050903697964 - }, - "000239": { - "activation_energy_pred": 97.09526636134251, - "activation_energy_ref": 97.5753242529754, - "activation_energy_abs_error": 0.4800578916328959, - "enthalpy_of_reaction_pred": 64.31730968991178, - "enthalpy_of_reaction_ref": 67.7189326644293, - "enthalpy_of_reaction_abs_error": 3.4016229745175224 - }, - "004699": { - "activation_energy_pred": 66.41167586678057, - "activation_energy_ref": 67.68708266917383, - "activation_energy_abs_error": 1.2754068023932632, - "enthalpy_of_reaction_pred": -2.882568501518108, - "enthalpy_of_reaction_ref": -3.694441624771571, - "enthalpy_of_reaction_abs_error": 0.8118731232534628 - }, - "008868": { - "activation_energy_pred": 68.25832131307106, - "activation_energy_ref": 69.51079518915503, - "activation_energy_abs_error": 1.2524738760839682, - "enthalpy_of_reaction_pred": -10.719551614980446, - "enthalpy_of_reaction_ref": -10.270937082677847, - "enthalpy_of_reaction_abs_error": 0.4486145323025994 - }, - "011179": { - "activation_energy_pred": 60.64653886377346, - "activation_energy_ref": 61.10172602487728, - "activation_energy_abs_error": 0.4551871611038223, - "enthalpy_of_reaction_pred": 16.4621685516031, - "enthalpy_of_reaction_ref": 16.412480765167857, - "enthalpy_of_reaction_abs_error": 0.04968778643524274 - }, - "010897": { - "activation_energy_pred": 80.62183777659084, - "activation_energy_ref": 84.46758323194808, - "activation_energy_abs_error": 3.845745455357246, - "enthalpy_of_reaction_pred": 68.29210141272051, - "enthalpy_of_reaction_ref": 71.97653503061156, - "enthalpy_of_reaction_abs_error": 3.6844336178910453 - }, - "008054": { - "activation_energy_pred": 94.26899802588741, - "activation_energy_ref": 94.04112802250893, - "activation_energy_abs_error": 0.2278700033784844, - "enthalpy_of_reaction_pred": 69.02400357127772, - "enthalpy_of_reaction_ref": 67.19329334868235, - "enthalpy_of_reaction_abs_error": 1.8307102225953713 - }, - "007820": { - "activation_energy_pred": 81.79288123029983, - "activation_energy_ref": 92.63573332017404, - "activation_energy_abs_error": 10.842852089874214, - "enthalpy_of_reaction_pred": 15.358685297105694, - "enthalpy_of_reaction_ref": 14.889039047673577, - "enthalpy_of_reaction_abs_error": 0.46964624943211675 - }, - "009186": { - "activation_energy_pred": 111.60944916779408, - "activation_energy_ref": 114.24287763255415, - "activation_energy_abs_error": 2.6334284647600725, - "enthalpy_of_reaction_pred": 105.2137503050617, - "enthalpy_of_reaction_ref": 105.32287163613364, - "enthalpy_of_reaction_abs_error": 0.10912133107194677 - }, - "011945": { - "activation_energy_pred": 51.81867282791063, - "activation_energy_ref": 51.77574758074479, - "activation_energy_abs_error": 0.04292524716584012, - "enthalpy_of_reaction_pred": 16.259487953822827, - "enthalpy_of_reaction_ref": 16.688134309079032, - "enthalpy_of_reaction_abs_error": 0.4286463552562054 - }, - "010299": { - "activation_energy_pred": 65.92749443880166, - "activation_energy_ref": 69.22656942682806, - "activation_energy_abs_error": 3.2990749880264048, - "enthalpy_of_reaction_pred": 60.98433986003511, - "enthalpy_of_reaction_ref": 63.073389460128965, - "enthalpy_of_reaction_abs_error": 2.0890496000938583 - }, - "008266": { - "activation_energy_pred": 91.38642952439841, - "activation_energy_ref": 94.46061269397615, - "activation_energy_abs_error": 3.0741831695777364, - "enthalpy_of_reaction_pred": 68.43848184440867, - "enthalpy_of_reaction_ref": 72.41119099810021, - "enthalpy_of_reaction_abs_error": 3.9727091536915395 - }, - "005579": { - "activation_energy_pred": 83.02022485010093, - "activation_energy_ref": 85.88253534241812, - "activation_energy_abs_error": 2.8623104923171923, - "enthalpy_of_reaction_pred": 63.517847332084784, - "enthalpy_of_reaction_ref": 63.453648766793776, - "enthalpy_of_reaction_abs_error": 0.06419856529100798 - }, - "000837": { - "activation_energy_pred": 62.53822444289108, - "activation_energy_ref": 64.54617610466084, - "activation_energy_abs_error": 2.0079516617697664, - "enthalpy_of_reaction_pred": 39.11735536812921, - "enthalpy_of_reaction_ref": 42.1376060260518, - "enthalpy_of_reaction_abs_error": 3.0202506579225883 - }, - "001759": { - "activation_energy_pred": 69.50818499928573, - "activation_energy_ref": 71.62689222377958, - "activation_energy_abs_error": 2.1187072244938463, - "enthalpy_of_reaction_pred": 36.775268460653024, - "enthalpy_of_reaction_ref": 37.12783820129698, - "enthalpy_of_reaction_abs_error": 0.35256974064395763 - }, - "003832": { - "activation_energy_pred": 99.51617350132437, - "activation_energy_ref": 100.16923359007342, - "activation_energy_abs_error": 0.6530600887490436, - "enthalpy_of_reaction_pred": 5.506156239222037, - "enthalpy_of_reaction_ref": 2.41301047327579, - "enthalpy_of_reaction_abs_error": 3.0931457659462467 - }, - "010419": { - "activation_energy_pred": 43.30608772186679, - "activation_energy_ref": 43.43249066642602, - "activation_energy_abs_error": 0.1264029445592314, - "enthalpy_of_reaction_pred": -9.413387762731872, - "enthalpy_of_reaction_ref": -10.674235085054534, - "enthalpy_of_reaction_abs_error": 1.260847322322661 - }, - "009534": { - "activation_energy_pred": 97.06148626172217, - "activation_energy_ref": 101.25622177653713, - "activation_energy_abs_error": 4.194735514814965, - "enthalpy_of_reaction_pred": -0.5855217268690467, - "enthalpy_of_reaction_ref": -0.12405347291496582, - "enthalpy_of_reaction_abs_error": 0.46146825395408086 - }, - "009706": { - "activation_energy_pred": 67.7403597854427, - "activation_energy_ref": 69.64695231535006, - "activation_energy_abs_error": 1.906592529907357, - "enthalpy_of_reaction_pred": 61.25458065705607, - "enthalpy_of_reaction_ref": 62.176223949412815, - "enthalpy_of_reaction_abs_error": 0.9216432923567481 - }, - "004825": { - "activation_energy_pred": 43.418688053963706, - "activation_energy_ref": 46.99141647966462, - "activation_energy_abs_error": 3.572728425700916, - "enthalpy_of_reaction_pred": 28.881985181127675, - "enthalpy_of_reaction_ref": 33.13487200741656, - "enthalpy_of_reaction_abs_error": 4.252886826288886 - }, - "004019": { - "activation_energy_pred": 95.66524214381934, - "activation_energy_ref": 98.0689659833588, - "activation_energy_abs_error": 2.4037238395394525, - "enthalpy_of_reaction_pred": 86.87115620757686, - "enthalpy_of_reaction_ref": 90.26944023532269, - "enthalpy_of_reaction_abs_error": 3.398284027745831 - }, - "009362": { - "activation_energy_pred": 107.71347767746192, - "activation_energy_ref": 113.54441964114085, - "activation_energy_abs_error": 5.830941963678924, - "enthalpy_of_reaction_pred": 74.33873924592626, - "enthalpy_of_reaction_ref": 68.81528103281744, - "enthalpy_of_reaction_abs_error": 5.523458213108825 - }, - "003658": { - "activation_energy_pred": 83.06526498292806, - "activation_energy_ref": 81.82508615180268, - "activation_energy_abs_error": 1.2401788311253767, - "enthalpy_of_reaction_pred": 40.35595902110799, - "enthalpy_of_reaction_ref": 38.511229410156375, - "enthalpy_of_reaction_abs_error": 1.8447296109516174 - }, - "001933": { - "activation_energy_pred": 105.28131050433149, - "activation_energy_ref": 108.01444453618024, - "activation_energy_abs_error": 2.733134031848749, - "enthalpy_of_reaction_pred": 88.45882089005318, - "enthalpy_of_reaction_ref": 89.97586257415242, - "enthalpy_of_reaction_abs_error": 1.5170416840992402 - }, - "006118": { - "activation_energy_pred": 79.06795319370576, - "activation_energy_ref": 80.70319789776113, - "activation_energy_abs_error": 1.635244704055367, - "enthalpy_of_reaction_pred": 75.45348253363045, - "enthalpy_of_reaction_ref": 70.8287925713812, - "enthalpy_of_reaction_abs_error": 4.624689962249249 - }, - "009150": { - "activation_energy_pred": 67.9880805160501, - "activation_energy_ref": 68.86734367226018, - "activation_energy_abs_error": 0.8792631562100723, - "enthalpy_of_reaction_pred": 54.67872126301518, - "enthalpy_of_reaction_ref": 52.514457040437264, - "enthalpy_of_reaction_abs_error": 2.1642642225779127 - }, - "006924": { - "activation_energy_pred": 52.80955575031112, - "activation_energy_ref": 54.18060551394592, - "activation_energy_abs_error": 1.371049763634801, - "enthalpy_of_reaction_pred": 46.95433848162065, - "enthalpy_of_reaction_ref": 38.558544877771055, - "enthalpy_of_reaction_abs_error": 8.395793603849597 - }, - "008082": { - "activation_energy_pred": 108.54672013493837, - "activation_energy_ref": 108.24630162277026, - "activation_energy_abs_error": 0.30041851216810755, - "enthalpy_of_reaction_pred": 26.123277044913266, - "enthalpy_of_reaction_ref": 25.920349914493272, - "enthalpy_of_reaction_abs_error": 0.20292713041999377 - }, - "010841": { - "activation_energy_pred": 49.431545787578216, - "activation_energy_ref": 50.30913406040054, - "activation_energy_abs_error": 0.8775882728223223, - "enthalpy_of_reaction_pred": 52.539314953261055, - "enthalpy_of_reaction_ref": 45.210437918052776, - "enthalpy_of_reaction_abs_error": 7.328877035208279 - }, - "011369": { - "activation_energy_pred": 107.33063654834405, - "activation_energy_ref": 111.75893355370499, - "activation_energy_abs_error": 4.428297005360946, - "enthalpy_of_reaction_pred": 87.19769717063173, - "enthalpy_of_reaction_ref": 85.33590043889126, - "enthalpy_of_reaction_abs_error": 1.8617967317404691 - }, - "009396": { - "activation_energy_pred": 83.99984773926553, - "activation_energy_ref": 92.18874051692546, - "activation_energy_abs_error": 8.18889277765993, - "enthalpy_of_reaction_pred": 15.133484632911859, - "enthalpy_of_reaction_ref": 12.765131089137867, - "enthalpy_of_reaction_abs_error": 2.368353543773992 - }, - "008244": { - "activation_energy_pred": 73.61809712057584, - "activation_energy_ref": 77.63788978135563, - "activation_energy_abs_error": 4.019792660779785, - "enthalpy_of_reaction_pred": -9.976389423187356, - "enthalpy_of_reaction_ref": -7.325345031073084, - "enthalpy_of_reaction_abs_error": 2.6510443921142723 - }, - "000029": { - "activation_energy_pred": 118.46680939206271, - "activation_energy_ref": 122.55210125807207, - "activation_energy_abs_error": 4.0852918660093565, - "enthalpy_of_reaction_pred": 34.7034223501978, - "enthalpy_of_reaction_ref": 36.7188515746966, - "enthalpy_of_reaction_abs_error": 2.015429224498803 - }, - "004489": { - "activation_energy_pred": 71.25349014668609, - "activation_energy_ref": 73.24565595263266, - "activation_energy_abs_error": 1.99216580594657, - "enthalpy_of_reaction_pred": 39.8605175599223, - "enthalpy_of_reaction_ref": 37.95581746919197, - "enthalpy_of_reaction_abs_error": 1.90470009073033 - }, - "000815": { - "activation_energy_pred": 92.91779404084082, - "activation_energy_ref": 97.28860106584034, - "activation_energy_abs_error": 4.370807024999522, - "enthalpy_of_reaction_pred": 53.58649804172455, - "enthalpy_of_reaction_ref": 54.52089052335941, - "enthalpy_of_reaction_abs_error": 0.934392481634859 - }, - "005769": { - "activation_energy_pred": 61.029379992891336, - "activation_energy_ref": 65.10578194228583, - "activation_energy_abs_error": 4.076401949394494, - "enthalpy_of_reaction_pred": 42.101264168537455, - "enthalpy_of_reaction_ref": 41.811963698710315, - "enthalpy_of_reaction_abs_error": 0.28930046982713975 - }, - "009998": { - "activation_energy_pred": 51.88623302715132, - "activation_energy_ref": 52.012399718078086, - "activation_energy_abs_error": 0.12616669092676602, - "enthalpy_of_reaction_pred": -3.7833711582352407, - "enthalpy_of_reaction_ref": -3.919319425680442, - "enthalpy_of_reaction_abs_error": 0.13594826744520105 - }, - "010089": { - "activation_energy_pred": 81.00467890567961, - "activation_energy_ref": 78.89675688516581, - "activation_energy_abs_error": 2.107922020513797, - "enthalpy_of_reaction_pred": 40.423519220377784, - "enthalpy_of_reaction_ref": 41.68852524779504, - "enthalpy_of_reaction_abs_error": 1.2650060274172574 - }, - "007802": { - "activation_energy_pred": 134.42227644927334, - "activation_energy_ref": 142.2696281801327, - "activation_energy_abs_error": 7.847351730859373, - "enthalpy_of_reaction_pred": 93.00787430649507, - "enthalpy_of_reaction_ref": 89.32563213538378, - "enthalpy_of_reaction_abs_error": 3.682242171111284 - }, - "008076": { - "activation_energy_pred": 73.50549678847892, - "activation_energy_ref": 75.77631403133273, - "activation_energy_abs_error": 2.270817242853809, - "enthalpy_of_reaction_pred": 9.908829223946668, - "enthalpy_of_reaction_ref": 9.783702349290252, - "enthalpy_of_reaction_abs_error": 0.12512687465641648 - }, - "002914": { - "activation_energy_pred": 75.4197024340101, - "activation_energy_ref": 75.41992775697145, - "activation_energy_abs_error": 0.0002253229613415897, - "enthalpy_of_reaction_pred": 16.045547322864877, - "enthalpy_of_reaction_ref": 16.099546131677926, - "enthalpy_of_reaction_abs_error": 0.05399880881304853 - }, - "006588": { - "activation_energy_pred": 83.75212700865814, - "activation_energy_ref": 94.53198072436498, - "activation_energy_abs_error": 10.77985371570685, - "enthalpy_of_reaction_pred": 37.000469124817755, - "enthalpy_of_reaction_ref": 34.940120501007186, - "enthalpy_of_reaction_abs_error": 2.060348623810569 - }, - "008412": { - "activation_energy_pred": 136.1112814306107, - "activation_energy_ref": 140.79014086417737, - "activation_energy_abs_error": 4.678859433566686, - "enthalpy_of_reaction_pred": 84.15748820418958, - "enthalpy_of_reaction_ref": 86.26439580222359, - "enthalpy_of_reaction_abs_error": 2.106907598034013 - }, - "002128": { - "activation_energy_pred": 153.39543240645435, - "activation_energy_ref": 157.97685866607935, - "activation_energy_abs_error": 4.581426259625005, - "enthalpy_of_reaction_pred": 98.25504978190293, - "enthalpy_of_reaction_ref": 98.29673729310161, - "enthalpy_of_reaction_abs_error": 0.0416875111986883 - }, - "007668": { - "activation_energy_pred": 80.2164765810594, - "activation_energy_ref": 80.07169748656452, - "activation_energy_abs_error": 0.14477909449487925, - "enthalpy_of_reaction_pred": 17.94849293518928, - "enthalpy_of_reaction_ref": 17.10328828683123, - "enthalpy_of_reaction_abs_error": 0.8452046483580489 - }, - "008620": { - "activation_energy_pred": 81.13979930419009, - "activation_energy_ref": 80.33350396767491, - "activation_energy_abs_error": 0.806295336515177, - "enthalpy_of_reaction_pred": -0.4954414611856919, - "enthalpy_of_reaction_ref": -4.287209077825537, - "enthalpy_of_reaction_abs_error": 3.791767616639845 - }, - "005903": { - "activation_energy_pred": 120.51613543613348, - "activation_energy_ref": 122.48281003296142, - "activation_energy_abs_error": 1.9666745968279429, - "enthalpy_of_reaction_pred": 29.25356627703877, - "enthalpy_of_reaction_ref": 29.572350125788944, - "enthalpy_of_reaction_abs_error": 0.3187838487501722 - }, - "009953": { - "activation_energy_pred": 62.1553833137732, - "activation_energy_ref": 63.14079225831665, - "activation_energy_abs_error": 0.9854089445434511, - "enthalpy_of_reaction_pred": 61.41222112198011, - "enthalpy_of_reaction_ref": 48.419602513400605, - "enthalpy_of_reaction_abs_error": 12.992618608579505 - }, - "011190": { - "activation_energy_pred": 64.11462909216061, - "activation_energy_ref": 67.06620310645667, - "activation_energy_abs_error": 2.9515740142960567, - "enthalpy_of_reaction_pred": -33.82513975989423, - "enthalpy_of_reaction_ref": -32.685713418002706, - "enthalpy_of_reaction_abs_error": 1.1394263418915216 - }, - "006127": { - "activation_energy_pred": 59.01383404847002, - "activation_energy_ref": 61.93876539974008, - "activation_energy_abs_error": 2.924931351270061, - "enthalpy_of_reaction_pred": 6.620899526897119, - "enthalpy_of_reaction_ref": 6.792069176241057, - "enthalpy_of_reaction_abs_error": 0.17116964934393764 - }, - "010042": { - "activation_energy_pred": 92.01699138409458, - "activation_energy_ref": 96.8608717986499, - "activation_energy_abs_error": 4.843880414555315, - "enthalpy_of_reaction_pred": 38.284112910652766, - "enthalpy_of_reaction_ref": 39.07665866101161, - "enthalpy_of_reaction_abs_error": 0.7925457503588405 - }, - "008881": { - "activation_energy_pred": 83.7746470750717, - "activation_energy_ref": 85.77712071995484, - "activation_energy_abs_error": 2.002473644883139, - "enthalpy_of_reaction_pred": 79.69851505343104, - "enthalpy_of_reaction_ref": 74.53926718805451, - "enthalpy_of_reaction_abs_error": 5.159247865376528 - }, - "002587": { - "activation_energy_pred": 54.05941943649668, - "activation_energy_ref": 56.525199447525665, - "activation_energy_abs_error": 2.4657800110289827, - "enthalpy_of_reaction_pred": 29.19726611097576, - "enthalpy_of_reaction_ref": 28.757435981096933, - "enthalpy_of_reaction_abs_error": 0.4398301298788283 - }, - "003455": { - "activation_energy_pred": 51.007950436876854, - "activation_energy_ref": 52.73505648190621, - "activation_energy_abs_error": 1.727106045029359, - "enthalpy_of_reaction_pred": -8.692745637352346, - "enthalpy_of_reaction_ref": -7.466880791733274, - "enthalpy_of_reaction_abs_error": 1.2258648456190713 - }, - "001302": { - "activation_energy_pred": 112.2737911271397, - "activation_energy_ref": 116.26234404754359, - "activation_energy_abs_error": 3.9885529204038903, - "enthalpy_of_reaction_pred": 60.747879162663594, - "enthalpy_of_reaction_ref": 57.89747790328693, - "enthalpy_of_reaction_abs_error": 2.8504012593766674 - }, - "004670": { - "activation_energy_pred": 63.55162743170513, - "activation_energy_ref": 63.91423016178305, - "activation_energy_abs_error": 0.3626027300779242, - "enthalpy_of_reaction_pred": 44.51091127525433, - "enthalpy_of_reaction_ref": 44.67740359166055, - "enthalpy_of_reaction_abs_error": 0.1664923164062202 - }, - "001130": { - "activation_energy_pred": 113.52365481332527, - "activation_energy_ref": 117.58104875843856, - "activation_energy_abs_error": 4.05739394511329, - "enthalpy_of_reaction_pred": 66.07387487051892, - "enthalpy_of_reaction_ref": 67.32078011397971, - "enthalpy_of_reaction_abs_error": 1.2469052434607875 - }, - "004442": { - "activation_energy_pred": 61.54734152049059, - "activation_energy_ref": 64.55354256363353, - "activation_energy_abs_error": 3.006201043142937, - "enthalpy_of_reaction_pred": 19.79513838145067, - "enthalpy_of_reaction_ref": 22.22721633320907, - "enthalpy_of_reaction_abs_error": 2.4320779517584015 - }, - "005590": { - "activation_energy_pred": 74.36125931236893, - "activation_energy_ref": 76.6200955560198, - "activation_energy_abs_error": 2.258836243650876, - "enthalpy_of_reaction_pred": 36.167226667370414, - "enthalpy_of_reaction_ref": 37.25508400305989, - "enthalpy_of_reaction_abs_error": 1.0878573356894776 - }, - "006315": { - "activation_energy_pred": 79.540874588507, - "activation_energy_ref": 80.68210887385067, - "activation_energy_abs_error": 1.1412342853436712, - "enthalpy_of_reaction_pred": 34.207980888983, - "enthalpy_of_reaction_ref": 34.41258560461574, - "enthalpy_of_reaction_abs_error": 0.2046047156327404 - }, - "010270": { - "activation_energy_pred": 73.6406171869894, - "activation_energy_ref": 74.52598902539467, - "activation_energy_abs_error": 0.8853718384052627, - "enthalpy_of_reaction_pred": 25.515235251630656, - "enthalpy_of_reaction_ref": 22.41549696723814, - "enthalpy_of_reaction_abs_error": 3.099738284392515 - }, - "003667": { - "activation_energy_pred": 81.95052169522387, - "activation_energy_ref": 83.54893361739232, - "activation_energy_abs_error": 1.5984119221684523, - "enthalpy_of_reaction_pred": 40.07445819088025, - "enthalpy_of_reaction_ref": 36.839740078139585, - "enthalpy_of_reaction_abs_error": 3.2347181127406657 - }, - "001554": { - "activation_energy_pred": 93.26685507030925, - "activation_energy_ref": 96.26920148314093, - "activation_energy_abs_error": 3.0023464128316846, - "enthalpy_of_reaction_pred": -17.340451141877566, - "enthalpy_of_reaction_ref": -18.50413812638726, - "enthalpy_of_reaction_abs_error": 1.1636869845096953 - }, - "000486": { - "activation_energy_pred": 94.4604185904609, - "activation_energy_ref": 96.49946344064665, - "activation_energy_abs_error": 2.0390448501857463, - "enthalpy_of_reaction_pred": 48.42940283200005, - "enthalpy_of_reaction_ref": 45.8887797135103, - "enthalpy_of_reaction_abs_error": 2.540623118489748 - }, - "004026": { - "activation_energy_pred": 59.36289507793845, - "activation_energy_ref": 63.105002445023274, - "activation_energy_abs_error": 3.7421073670848273, - "enthalpy_of_reaction_pred": 18.477714495995315, - "enthalpy_of_reaction_ref": 21.010235861700494, - "enthalpy_of_reaction_abs_error": 2.532521365705179 - }, - "010614": { - "activation_energy_pred": 61.11946025854559, - "activation_energy_ref": 64.71670851233648, - "activation_energy_abs_error": 3.5972482537908945, - "enthalpy_of_reaction_pred": 20.560820639686426, - "enthalpy_of_reaction_ref": 22.163564661022974, - "enthalpy_of_reaction_abs_error": 1.602744021336548 - }, - "006771": { - "activation_energy_pred": 56.48032657642034, - "activation_energy_ref": 57.7319183825166, - "activation_energy_abs_error": 1.2515918060962576, - "enthalpy_of_reaction_pred": -15.696486293367343, - "enthalpy_of_reaction_ref": -15.785616205481347, - "enthalpy_of_reaction_abs_error": 0.08912991211400367 - }, - "003203": { - "activation_energy_pred": 122.9595626424707, - "activation_energy_ref": 122.18388963083271, - "activation_energy_abs_error": 0.7756730116379913, - "enthalpy_of_reaction_pred": 116.11346245140885, - "enthalpy_of_reaction_ref": 102.89545580497361, - "enthalpy_of_reaction_abs_error": 13.218006646435242 - }, - "009739": { - "activation_energy_pred": 62.819725273089716, - "activation_energy_ref": 57.171413386560744, - "activation_energy_abs_error": 5.6483118865289725, - "enthalpy_of_reaction_pred": 28.285203421051847, - "enthalpy_of_reaction_ref": 25.482708006020403, - "enthalpy_of_reaction_abs_error": 2.8024954150314443 - }, - "007491": { - "activation_energy_pred": 67.96556044963654, - "activation_energy_ref": 76.37769141612807, - "activation_energy_abs_error": 8.412130966491532, - "enthalpy_of_reaction_pred": -5.810177135834238, - "enthalpy_of_reaction_ref": -10.082470015593572, - "enthalpy_of_reaction_abs_error": 4.272292879759334 - }, - "010426": { - "activation_energy_pred": 54.99400219283416, - "activation_energy_ref": 54.698121280642226, - "activation_energy_abs_error": 0.295880912191933, - "enthalpy_of_reaction_pred": 12.521156928414712, - "enthalpy_of_reaction_ref": 12.53246282110922, - "enthalpy_of_reaction_abs_error": 0.011305892694508657 - }, - "006543": { - "activation_energy_pred": 51.07551063608844, - "activation_energy_ref": 53.72849606134696, - "activation_energy_abs_error": 2.652985425258521, - "enthalpy_of_reaction_pred": 33.41977856436279, - "enthalpy_of_reaction_ref": 28.473754081263905, - "enthalpy_of_reaction_abs_error": 4.946024483098881 - }, - "003031": { - "activation_energy_pred": 77.55910874373512, - "activation_energy_ref": 87.2014382207708, - "activation_energy_abs_error": 9.642329477035673, - "enthalpy_of_reaction_pred": 9.593548294098582, - "enthalpy_of_reaction_ref": 9.406222909456119, - "enthalpy_of_reaction_abs_error": 0.18732538464246318 - }, - "001766": { - "activation_energy_pred": 127.70003662348608, - "activation_energy_ref": 127.63592166136368, - "activation_energy_abs_error": 0.06411496212240309, - "enthalpy_of_reaction_pred": 114.59335796817322, - "enthalpy_of_reaction_ref": 111.87011473695748, - "enthalpy_of_reaction_abs_error": 2.723243231215747 - }, - "004214": { - "activation_energy_pred": 89.99018540646648, - "activation_energy_ref": 92.18847244491917, - "activation_energy_abs_error": 2.1982870384526905, - "enthalpy_of_reaction_pred": 79.69851505343104, - "enthalpy_of_reaction_ref": 80.10700819641352, - "enthalpy_of_reaction_abs_error": 0.4084931429824792 - }, - "000472": { - "activation_energy_pred": 72.89745499516721, - "activation_energy_ref": 80.22534436793649, - "activation_energy_abs_error": 7.3278893727692775, - "enthalpy_of_reaction_pred": -12.915258090739371, - "enthalpy_of_reaction_ref": -13.937117752502672, - "enthalpy_of_reaction_abs_error": 1.0218596617633011 - }, - "005100": { - "activation_energy_pred": 103.14190419462102, - "activation_energy_ref": 108.17620091045683, - "activation_energy_abs_error": 5.034296715835808, - "enthalpy_of_reaction_pred": 53.30499721149681, - "enthalpy_of_reaction_ref": 51.73643267036823, - "enthalpy_of_reaction_abs_error": 1.5685645411285805 - }, - "007657": { - "activation_energy_pred": 65.91623440559488, - "activation_energy_ref": 61.52154578635236, - "activation_energy_abs_error": 4.394688619242515, - "enthalpy_of_reaction_pred": 22.497546351631172, - "enthalpy_of_reaction_ref": 22.934203809592873, - "enthalpy_of_reaction_abs_error": 0.43665745796170086 - }, - "006785": { - "activation_energy_pred": 60.91677966079442, - "activation_energy_ref": 66.30474875101936, - "activation_energy_abs_error": 5.387969090224942, - "enthalpy_of_reaction_pred": -35.1313036121428, - "enthalpy_of_reaction_ref": -32.965203680243576, - "enthalpy_of_reaction_abs_error": 2.1660999318992253 - }, - "011732": { - "activation_energy_pred": 58.101771358517, - "activation_energy_ref": 68.02372624125564, - "activation_energy_abs_error": 9.921954882738646, - "enthalpy_of_reaction_pred": 35.31146414348041, - "enthalpy_of_reaction_ref": 43.13489700749051, - "enthalpy_of_reaction_abs_error": 7.823432864010101 - }, - "002325": { - "activation_energy_pred": 67.07601782612619, - "activation_energy_ref": 70.7866076209757, - "activation_energy_abs_error": 3.7105897948495112, - "enthalpy_of_reaction_pred": 65.75859394067083, - "enthalpy_of_reaction_ref": 69.77666222120752, - "enthalpy_of_reaction_abs_error": 4.018068280536681 - }, - "007465": { - "activation_energy_pred": 76.92854688400985, - "activation_energy_ref": 79.90622380908462, - "activation_energy_abs_error": 2.9776769250747748, - "enthalpy_of_reaction_pred": 45.28785356666776, - "enthalpy_of_reaction_ref": 55.81420814714511, - "enthalpy_of_reaction_abs_error": 10.526354580477346 - }, - "011500": { - "activation_energy_pred": 72.64973426455981, - "activation_energy_ref": 81.91580613449332, - "activation_energy_abs_error": 9.266071869933512, - "enthalpy_of_reaction_pred": -34.09538055691519, - "enthalpy_of_reaction_ref": -32.139830584521405, - "enthalpy_of_reaction_abs_error": 1.9555499723937828 - }, - "002117": { - "activation_energy_pred": 84.31512866911362, - "activation_energy_ref": 87.22927215546952, - "activation_energy_abs_error": 2.914143486355897, - "enthalpy_of_reaction_pred": 77.24382781385793, - "enthalpy_of_reaction_ref": 80.76785283198114, - "enthalpy_of_reaction_abs_error": 3.5240250181232113 - }, - "001792": { - "activation_energy_pred": 75.9151438952249, - "activation_energy_ref": 78.42598655656911, - "activation_energy_abs_error": 2.5108426613442134, - "enthalpy_of_reaction_pred": 52.111433691345155, - "enthalpy_of_reaction_ref": 47.230629357509315, - "enthalpy_of_reaction_abs_error": 4.88080433383584 - }, - "000640": { - "activation_energy_pred": 66.42293589998735, - "activation_energy_ref": 67.1962718849827, - "activation_energy_abs_error": 0.7733359849953558, - "enthalpy_of_reaction_pred": 4.019831855606753, - "enthalpy_of_reaction_ref": -0.5984450958203524, - "enthalpy_of_reaction_abs_error": 4.618276951427106 - }, - "005332": { - "activation_energy_pred": 60.93929972720798, - "activation_energy_ref": 63.74568739827373, - "activation_energy_abs_error": 2.8063876710657496, - "enthalpy_of_reaction_pred": -19.36725711953477, - "enthalpy_of_reaction_ref": -18.521812620339915, - "enthalpy_of_reaction_abs_error": 0.8454444991948549 - }, - "011164": { - "activation_energy_pred": 79.52961455530021, - "activation_energy_ref": 80.77064299004269, - "activation_energy_abs_error": 1.241028434742475, - "enthalpy_of_reaction_pred": 73.34785632355488, - "enthalpy_of_reaction_ref": 73.61954603844788, - "enthalpy_of_reaction_abs_error": 0.2716897148930002 - }, - "007001": { - "activation_energy_pred": 91.25130912588793, - "activation_energy_ref": 92.26386732893297, - "activation_energy_abs_error": 1.012558203045046, - "enthalpy_of_reaction_pred": 61.63742178614484, - "enthalpy_of_reaction_ref": 52.889043034170754, - "enthalpy_of_reaction_abs_error": 8.748378751974087 - }, - "008875": { - "activation_energy_pred": 88.66150148783345, - "activation_energy_ref": 89.14455568633275, - "activation_energy_abs_error": 0.4830541984993033, - "enthalpy_of_reaction_pred": 42.360244932351634, - "enthalpy_of_reaction_ref": 38.069246391329216, - "enthalpy_of_reaction_abs_error": 4.290998541022418 - }, - "002573": { - "activation_energy_pred": 68.64116244215984, - "activation_energy_ref": 69.57184959971346, - "activation_energy_abs_error": 0.9306871575536206, - "enthalpy_of_reaction_pred": 33.80261969345156, - "enthalpy_of_reaction_ref": 28.87128859764198, - "enthalpy_of_reaction_abs_error": 4.931331095809583 - }, - "011958": { - "activation_energy_pred": 79.09047326014843, - "activation_energy_ref": 77.86065425595734, - "activation_energy_abs_error": 1.2298190041910857, - "enthalpy_of_reaction_pred": 31.95597424719017, - "enthalpy_of_reaction_ref": 31.696741392079275, - "enthalpy_of_reaction_abs_error": 0.2592328551108949 - }, - "008049": { - "activation_energy_pred": 92.78267364230123, - "activation_energy_ref": 95.53489124123007, - "activation_energy_abs_error": 2.752217598928837, - "enthalpy_of_reaction_pred": 26.753838904609438, - "enthalpy_of_reaction_ref": 24.810549124027602, - "enthalpy_of_reaction_abs_error": 1.9432897805818357 - }, - "000224": { - "activation_energy_pred": 84.84435022994876, - "activation_energy_ref": 89.3843117991346, - "activation_energy_abs_error": 4.539961569185834, - "enthalpy_of_reaction_pred": -2.668627870560158, - "enthalpy_of_reaction_ref": -2.9007806604204234, - "enthalpy_of_reaction_abs_error": 0.23215278986026533 - }, - "004684": { - "activation_energy_pred": 64.58755048693274, - "activation_energy_ref": 64.78150174979237, - "activation_energy_abs_error": 0.1939512628596276, - "enthalpy_of_reaction_pred": 1.3962441179319285, - "enthalpy_of_reaction_ref": 0.8245289699989371, - "enthalpy_of_reaction_abs_error": 0.5717151479329914 - }, - "005756": { - "activation_energy_pred": 110.65234634501394, - "activation_energy_ref": 113.45284473968786, - "activation_energy_abs_error": 2.800498394673923, - "enthalpy_of_reaction_pred": 37.82245154908742, - "enthalpy_of_reaction_ref": 36.24800883146236, - "enthalpy_of_reaction_abs_error": 1.574442717625061 - }, - "000016": { - "activation_energy_pred": 78.97787292805151, - "activation_energy_ref": 82.6316915693169, - "activation_energy_abs_error": 3.6538186412653886, - "enthalpy_of_reaction_pred": 10.854672013490926, - "enthalpy_of_reaction_ref": 12.284500265261158, - "enthalpy_of_reaction_abs_error": 1.4298282517702319 - }, - "005564": { - "activation_energy_pred": 79.58591472133412, - "activation_energy_ref": 82.17661531484919, - "activation_energy_abs_error": 2.5907005935150664, - "enthalpy_of_reaction_pred": 8.129743976896862, - "enthalpy_of_reaction_ref": 10.778663262666669, - "enthalpy_of_reaction_abs_error": 2.648919285769807 - }, - "011356": { - "activation_energy_pred": 47.30339951108908, - "activation_energy_ref": 47.92906074252096, - "activation_energy_abs_error": 0.6256612314318772, - "enthalpy_of_reaction_pred": 14.356542341498425, - "enthalpy_of_reaction_ref": 15.021363157895394, - "enthalpy_of_reaction_abs_error": 0.6648208163969684 - }, - "010284": { - "activation_energy_pred": 33.262138099438744, - "activation_energy_ref": 26.052826823259238, - "activation_energy_abs_error": 7.2093112761795055, - "enthalpy_of_reaction_pred": 19.11953638889827, - "enthalpy_of_reaction_ref": 16.862624920875533, - "enthalpy_of_reaction_abs_error": 2.256911468022736 - }, - "007233": { - "activation_energy_pred": 97.5344076565234, - "activation_energy_ref": 98.79737318112166, - "activation_energy_abs_error": 1.2629655245982576, - "enthalpy_of_reaction_pred": 21.34902296430664, - "enthalpy_of_reaction_ref": 22.4306943048432, - "enthalpy_of_reaction_abs_error": 1.081671340536559 - }, - "002741": { - "activation_energy_pred": 142.9123414888454, - "activation_energy_ref": 144.16962972233887, - "activation_energy_abs_error": 1.2572882334934548, - "enthalpy_of_reaction_pred": 113.60247504577274, - "enthalpy_of_reaction_ref": 109.1687578978308, - "enthalpy_of_reaction_abs_error": 4.433717147941934 - }, - "003693": { - "activation_energy_pred": 61.52482145407703, - "activation_energy_ref": 62.136413118307246, - "activation_energy_abs_error": 0.6115916642302182, - "enthalpy_of_reaction_pred": 43.59884858530131, - "enthalpy_of_reaction_ref": 43.24654700310202, - "enthalpy_of_reaction_abs_error": 0.35230158219928853 - }, - "008627": { - "activation_energy_pred": 85.32853165792767, - "activation_energy_ref": 85.94769812011509, - "activation_energy_abs_error": 0.6191664621874224, - "enthalpy_of_reaction_pred": 22.047145023243502, - "enthalpy_of_reaction_ref": 24.3381642762688, - "enthalpy_of_reaction_abs_error": 2.291019253025297 - }, - "005904": { - "activation_energy_pred": 61.626161752967164, - "activation_energy_ref": 69.22408825450111, - "activation_energy_abs_error": 7.597926501533948, - "enthalpy_of_reaction_pred": 55.24172292344156, - "enthalpy_of_reaction_ref": 56.036466723599005, - "enthalpy_of_reaction_abs_error": 0.7947438001574483 - }, - "001598": { - "activation_energy_pred": 74.83418070714106, - "activation_energy_ref": 76.90123805069015, - "activation_energy_abs_error": 2.067057343549095, - "enthalpy_of_reaction_pred": 2.2970467746490613, - "enthalpy_of_reaction_ref": -2.9539733188285027, - "enthalpy_of_reaction_abs_error": 5.251020093477564 - }, - "005138": { - "activation_energy_pred": 71.23097008024342, - "activation_energy_ref": 72.41700073159882, - "activation_energy_abs_error": 1.186030651355395, - "enthalpy_of_reaction_pred": 29.79404787105159, - "enthalpy_of_reaction_ref": 26.747061425092397, - "enthalpy_of_reaction_abs_error": 3.0469864459591918 - }, - "000678": { - "activation_energy_pred": 81.35373993514804, - "activation_energy_ref": 83.2385667526687, - "activation_energy_abs_error": 1.8848268175206613, - "enthalpy_of_reaction_pred": 20.842321469885064, - "enthalpy_of_reaction_ref": 20.478480838763062, - "enthalpy_of_reaction_abs_error": 0.3638406311220024 - }, - "002913": { - "activation_energy_pred": 115.21265979469172, - "activation_energy_ref": 118.58608615581761, - "activation_energy_abs_error": 3.373426361125894, - "enthalpy_of_reaction_pred": 60.747879162663594, - "enthalpy_of_reaction_ref": 61.55726795416558, - "enthalpy_of_reaction_abs_error": 0.8093887915019877 - }, - "011538": { - "activation_energy_pred": 83.78590710830758, - "activation_energy_ref": 85.93797768498189, - "activation_energy_abs_error": 2.152070576674305, - "enthalpy_of_reaction_pred": 37.16936962297768, - "enthalpy_of_reaction_ref": 40.17375671499758, - "enthalpy_of_reaction_abs_error": 3.004387092019897 - }, - "008415": { - "activation_energy_pred": 114.87485879840096, - "activation_energy_ref": 115.408519108576, - "activation_energy_abs_error": 0.533660310175037, - "enthalpy_of_reaction_pred": 24.79459312625113, - "enthalpy_of_reaction_ref": 24.332963477936573, - "enthalpy_of_reaction_abs_error": 0.4616296483145561 - }, - "007039": { - "activation_energy_pred": 86.20681424823124, - "activation_energy_ref": 84.94937476012274, - "activation_energy_abs_error": 1.2574394881085027, - "enthalpy_of_reaction_pred": 59.295334878668655, - "enthalpy_of_reaction_ref": 53.558345430443296, - "enthalpy_of_reaction_abs_error": 5.7369894482253585 - }, - "011960": { - "activation_energy_pred": 56.95324797122157, - "activation_energy_ref": 56.700310038693715, - "activation_energy_abs_error": 0.2529379325278569, - "enthalpy_of_reaction_pred": 15.201044832181651, - "enthalpy_of_reaction_ref": 15.230227168620331, - "enthalpy_of_reaction_abs_error": 0.029182336438680068 - }, - "008071": { - "activation_energy_pred": 90.30546633631457, - "activation_energy_ref": 93.94086311908904, - "activation_energy_abs_error": 3.635396782774478, - "enthalpy_of_reaction_pred": 42.5629255300737, - "enthalpy_of_reaction_ref": 41.440891193109564, - "enthalpy_of_reaction_abs_error": 1.1220343369641341 - }, - "003499": { - "activation_energy_pred": 80.23899664744386, - "activation_energy_ref": 81.90062812404358, - "activation_energy_abs_error": 1.661631476599723, - "enthalpy_of_reaction_pred": 14.165121776924934, - "enthalpy_of_reaction_ref": 16.218370631046128, - "enthalpy_of_reaction_abs_error": 2.0532488541211933 - }, - "007805": { - "activation_energy_pred": 88.84166201917105, - "activation_energy_ref": 88.90401901456062, - "activation_energy_abs_error": 0.06235699538956396, - "enthalpy_of_reaction_pred": 86.54461524452199, - "enthalpy_of_reaction_ref": 86.70890755864093, - "enthalpy_of_reaction_abs_error": 0.16429231411893852 - }, - "009391": { - "activation_energy_pred": 117.3745861708012, - "activation_energy_ref": 122.75127620913554, - "activation_energy_abs_error": 5.3766900383343454, - "enthalpy_of_reaction_pred": 45.040132836060366, - "enthalpy_of_reaction_ref": 46.12065330357291, - "enthalpy_of_reaction_abs_error": 1.0805204675125424 - }, - "002779": { - "activation_energy_pred": 55.38810335515882, - "activation_energy_ref": 59.313135083415546, - "activation_energy_abs_error": 3.9250317282567266, - "enthalpy_of_reaction_pred": 18.984415990387788, - "enthalpy_of_reaction_ref": 19.280532164149918, - "enthalpy_of_reaction_abs_error": 0.2961161737621296 - }, - "008243": { - "activation_energy_pred": 116.56386377976742, - "activation_energy_ref": 121.93792638281593, - "activation_energy_abs_error": 5.374062603048515, - "enthalpy_of_reaction_pred": 14.030001378443558, - "enthalpy_of_reaction_ref": 11.404295770218596, - "enthalpy_of_reaction_abs_error": 2.625705608224962 - }, - "000812": { - "activation_energy_pred": 65.06047188170487, - "activation_energy_ref": 65.7041826104396, - "activation_energy_abs_error": 0.6437107287347317, - "enthalpy_of_reaction_pred": 19.27717685382231, - "enthalpy_of_reaction_ref": 17.291264704224886, - "enthalpy_of_reaction_abs_error": 1.985912149597425 - }, - "004648": { - "activation_energy_pred": 98.79553137591574, - "activation_energy_ref": 107.10093754983973, - "activation_energy_abs_error": 8.305406173923984, - "enthalpy_of_reaction_pred": 78.43739133400959, - "enthalpy_of_reaction_ref": 78.65074356194236, - "enthalpy_of_reaction_abs_error": 0.21335222793277353 - }, - "006923": { - "activation_energy_pred": 79.00039299449418, - "activation_energy_ref": 81.03178870375268, - "activation_energy_abs_error": 2.031395709258504, - "enthalpy_of_reaction_pred": 77.64918900941848, - "enthalpy_of_reaction_ref": 56.570627115725074, - "enthalpy_of_reaction_abs_error": 21.078561893693404 - }, - "009157": { - "activation_energy_pred": 78.77519233030034, - "activation_energy_ref": 78.30334799198317, - "activation_energy_abs_error": 0.4718443383171689, - "enthalpy_of_reaction_pred": 57.47120949884993, - "enthalpy_of_reaction_ref": 55.10129089470138, - "enthalpy_of_reaction_abs_error": 2.369918604148552 - }, - "010846": { - "activation_energy_pred": 87.55801823330694, - "activation_energy_ref": 89.8083543855173, - "activation_energy_abs_error": 2.250336152210366, - "enthalpy_of_reaction_pred": 66.61435646453174, - "enthalpy_of_reaction_ref": 58.51212610892253, - "enthalpy_of_reaction_abs_error": 8.102230355609208 - }, - "008085": { - "activation_energy_pred": 75.4872626332508, - "activation_energy_ref": 77.83114041565568, - "activation_energy_abs_error": 2.3438777824048884, - "enthalpy_of_reaction_pred": 10.111509821697837, - "enthalpy_of_reaction_ref": 9.539745688234689, - "enthalpy_of_reaction_abs_error": 0.571764133463148 - }, - "010248": { - "activation_energy_pred": 117.70112713385606, - "activation_energy_ref": 120.74153035480413, - "activation_energy_abs_error": 3.0404032209480647, - "enthalpy_of_reaction_pred": 32.789216704666615, - "enthalpy_of_reaction_ref": 34.39231472759275, - "enthalpy_of_reaction_abs_error": 1.6030980229261331 - }, - "009365": { - "activation_energy_pred": 121.27055766110425, - "activation_energy_ref": 120.07845598983113, - "activation_energy_abs_error": 1.1921016712731216, - "enthalpy_of_reaction_pred": 63.596667564532254, - "enthalpy_of_reaction_ref": 74.71407494321465, - "enthalpy_of_reaction_abs_error": 11.117407378682401 - }, - "001108": { - "activation_energy_pred": 22.790307215065695, - "activation_energy_ref": 22.465735687612323, - "activation_energy_abs_error": 0.32457152745337225, - "enthalpy_of_reaction_pred": -12.205875998566626, - "enthalpy_of_reaction_ref": -13.304437435261207, - "enthalpy_of_reaction_abs_error": 1.098561436694581 - }, - "001934": { - "activation_energy_pred": 101.47541927968268, - "activation_energy_ref": 103.8792354411853, - "activation_energy_abs_error": 2.4038161615026183, - "enthalpy_of_reaction_pred": 26.979039568832377, - "enthalpy_of_reaction_ref": 27.876424007001333, - "enthalpy_of_reaction_abs_error": 0.897384438168956 - }, - "006749": { - "activation_energy_pred": 70.48780788845033, - "activation_energy_ref": 69.4274948783277, - "activation_energy_abs_error": 1.060313010122627, - "enthalpy_of_reaction_pred": 6.958700523158768, - "enthalpy_of_reaction_ref": 10.886958906485233, - "enthalpy_of_reaction_abs_error": 3.9282583833264653 - }, - "009701": { - "activation_energy_pred": 94.52797878970159, - "activation_energy_ref": 98.68634209802258, - "activation_energy_abs_error": 4.158363308320986, - "enthalpy_of_reaction_pred": 13.354399385891156, - "enthalpy_of_reaction_ref": 15.516606982593657, - "enthalpy_of_reaction_abs_error": 2.162207596702501 - }, - "004822": { - "activation_energy_pred": 91.25130912588793, - "activation_energy_ref": 92.97340312117012, - "activation_energy_abs_error": 1.7220939952821936, - "enthalpy_of_reaction_pred": 27.29432049865136, - "enthalpy_of_reaction_ref": 25.906769041204825, - "enthalpy_of_reaction_abs_error": 1.3875514574465342 - }, - "003835": { - "activation_energy_pred": 99.14459240541328, - "activation_energy_ref": 108.41204036021372, - "activation_energy_abs_error": 9.267447954800446, - "enthalpy_of_reaction_pred": 53.90177897157264, - "enthalpy_of_reaction_ref": 47.64469692809507, - "enthalpy_of_reaction_abs_error": 6.257082043477567 - }, - "003009": { - "activation_energy_pred": 127.65499649062986, - "activation_energy_ref": 133.05226327615674, - "activation_energy_abs_error": 5.397266785526881, - "enthalpy_of_reaction_pred": 80.34033694633399, - "enthalpy_of_reaction_ref": 77.3086437926977, - "enthalpy_of_reaction_abs_error": 3.031693153636297 - }, - "009533": { - "activation_energy_pred": 90.37302653558436, - "activation_energy_ref": 93.97183717388543, - "activation_energy_abs_error": 3.5988106383010745, - "enthalpy_of_reaction_pred": 10.167809987760847, - "enthalpy_of_reaction_ref": 5.9407501335663255, - "enthalpy_of_reaction_abs_error": 4.227059854194522 - }, - "000011": { - "activation_energy_pred": 86.25185438105837, - "activation_energy_ref": 88.36061565921409, - "activation_energy_abs_error": 2.1087612781557254, - "enthalpy_of_reaction_pred": 78.23471073625842, - "enthalpy_of_reaction_ref": 80.68370889747166, - "enthalpy_of_reaction_abs_error": 2.4489981612132397 - }, - "005563": { - "activation_energy_pred": 60.60149873094633, - "activation_energy_ref": 66.00439430156257, - "activation_energy_abs_error": 5.402895570616238, - "enthalpy_of_reaction_pred": 52.22403402341297, - "enthalpy_of_reaction_ref": 51.07288704579696, - "enthalpy_of_reaction_abs_error": 1.1511469776160084 - }, - "011351": { - "activation_energy_pred": 45.98597562563373, - "activation_energy_ref": 47.142175186017994, - "activation_energy_abs_error": 1.156199560384266, - "enthalpy_of_reaction_pred": 11.721694570587715, - "enthalpy_of_reaction_ref": 11.279114223609213, - "enthalpy_of_reaction_abs_error": 0.44258034697850235 - }, - "007234": { - "activation_energy_pred": 60.03849707049085, - "activation_energy_ref": 61.67067202689941, - "activation_energy_abs_error": 1.6321749564085621, - "enthalpy_of_reaction_pred": 9.638588426925708, - "enthalpy_of_reaction_ref": 9.672535410441924, - "enthalpy_of_reaction_abs_error": 0.03394698351621628 - }, - "010283": { - "activation_energy_pred": 100.8448574199574, - "activation_energy_ref": 103.45396607383736, - "activation_energy_abs_error": 2.6091086538799573, - "enthalpy_of_reaction_pred": 60.849219461524626, - "enthalpy_of_reaction_ref": 63.017185572127346, - "enthalpy_of_reaction_abs_error": 2.1679661106027197 - }, - "002746": { - "activation_energy_pred": 66.23151533544296, - "activation_energy_ref": 79.67844980099471, - "activation_energy_abs_error": 13.446934465551749, - "enthalpy_of_reaction_pred": -14.863243835890898, - "enthalpy_of_reaction_ref": -12.854164702846901, - "enthalpy_of_reaction_abs_error": 2.009079133043997 - }, - "003694": { - "activation_energy_pred": 61.986482815642375, - "activation_energy_ref": 62.02632028743392, - "activation_energy_abs_error": 0.039837471791543067, - "enthalpy_of_reaction_pred": 52.21277399020619, - "enthalpy_of_reaction_ref": 55.54497540535522, - "enthalpy_of_reaction_abs_error": 3.3322014151490293 - }, - "011163": { - "activation_energy_pred": 66.24277536864975, - "activation_energy_ref": 71.93434280113433, - "activation_energy_abs_error": 5.6915674324845895, - "enthalpy_of_reaction_pred": -9.807488925056532, - "enthalpy_of_reaction_ref": -9.183900013274979, - "enthalpy_of_reaction_abs_error": 0.6235889117815532 - }, - "008872": { - "activation_energy_pred": 89.427183746011, - "activation_energy_ref": 90.6507280927035, - "activation_energy_abs_error": 1.2235443466925062, - "enthalpy_of_reaction_pred": 75.75750343027175, - "enthalpy_of_reaction_ref": 50.726960224390496, - "enthalpy_of_reaction_abs_error": 25.03054320588126 - }, - "007006": { - "activation_energy_pred": 78.1221104041615, - "activation_energy_ref": 76.79100327714696, - "activation_energy_abs_error": 1.3311071270145476, - "enthalpy_of_reaction_pred": 59.22777467942797, - "enthalpy_of_reaction_ref": 43.77710285547073, - "enthalpy_of_reaction_abs_error": 15.450671823957236 - }, - "002574": { - "activation_energy_pred": 50.99669040364097, - "activation_energy_ref": 60.69860968639841, - "activation_energy_abs_error": 9.701919282757444, - "enthalpy_of_reaction_pred": -46.10983599093743, - "enthalpy_of_reaction_ref": -48.57799713127315, - "enthalpy_of_reaction_abs_error": 2.4681611403357238 - }, - "000223": { - "activation_energy_pred": 86.61217544376268, - "activation_energy_ref": 88.6569809683715, - "activation_energy_abs_error": 2.044805524608819, - "enthalpy_of_reaction_pred": 77.8743896735541, - "enthalpy_of_reaction_ref": 76.43898798260489, - "enthalpy_of_reaction_abs_error": 1.4354016909492202 - }, - "004683": { - "activation_energy_pred": 77.9419498728239, - "activation_energy_ref": 76.73796241328819, - "activation_energy_abs_error": 1.2039874595357105, - "enthalpy_of_reaction_pred": 5.787657069449779, - "enthalpy_of_reaction_ref": 3.584810013329843, - "enthalpy_of_reaction_abs_error": 2.2028470561199356 - }, - "005751": { - "activation_energy_pred": 92.53495291172294, - "activation_energy_ref": 94.10227097460302, - "activation_energy_abs_error": 1.5673180628800765, - "enthalpy_of_reaction_pred": 40.423519220377784, - "enthalpy_of_reaction_ref": 38.87485256284708, - "enthalpy_of_reaction_abs_error": 1.5486666575307027 - }, - "007462": { - "activation_energy_pred": 52.47175475402037, - "activation_energy_ref": 53.98410243538092, - "activation_energy_abs_error": 1.512347681360552, - "enthalpy_of_reaction_pred": 9.548508161242353, - "enthalpy_of_reaction_ref": 10.513702668016776, - "enthalpy_of_reaction_abs_error": 0.9651945067744236 - }, - "011507": { - "activation_energy_pred": 100.9124176192272, - "activation_energy_ref": 100.58421104939771, - "activation_energy_abs_error": 0.32820656982949004, - "enthalpy_of_reaction_pred": 32.06857457928709, - "enthalpy_of_reaction_ref": 31.236281859426526, - "enthalpy_of_reaction_abs_error": 0.8322927198605612 - }, - "002110": { - "activation_energy_pred": 97.51188759008073, - "activation_energy_ref": 99.57812734274194, - "activation_energy_abs_error": 2.066239752661204, - "enthalpy_of_reaction_pred": 94.69687928783242, - "enthalpy_of_reaction_ref": 88.57690875435947, - "enthalpy_of_reaction_abs_error": 6.1199705334729515 - }, - "001795": { - "activation_energy_pred": 126.99065453131334, - "activation_energy_ref": 133.11052244584425, - "activation_energy_abs_error": 6.119867914530914, - "enthalpy_of_reaction_pred": 101.79070020953077, - "enthalpy_of_reaction_ref": 100.99297710644896, - "enthalpy_of_reaction_abs_error": 0.7977231030818075 - }, - "000647": { - "activation_energy_pred": 68.42722181120189, - "activation_energy_ref": 70.297250964446, - "activation_energy_abs_error": 1.8700291532441042, - "enthalpy_of_reaction_pred": 68.4835219772358, - "enthalpy_of_reaction_ref": 67.55627989291679, - "enthalpy_of_reaction_abs_error": 0.9272420843190048 - }, - "005335": { - "activation_energy_pred": 73.32533625711221, - "activation_energy_ref": 74.59908226749394, - "activation_energy_abs_error": 1.2737460103817284, - "enthalpy_of_reaction_pred": 42.38276499873609, - "enthalpy_of_reaction_ref": 40.342575582588324, - "enthalpy_of_reaction_abs_error": 2.0401894161477685 - }, - "000475": { - "activation_energy_pred": 88.79662188634393, - "activation_energy_ref": 90.8135618379747, - "activation_energy_abs_error": 2.016939951630775, - "enthalpy_of_reaction_pred": 25.267514521052362, - "enthalpy_of_reaction_ref": 24.904534038272686, - "enthalpy_of_reaction_abs_error": 0.3629804827796761 - }, - "005107": { - "activation_energy_pred": 82.73872401987319, - "activation_energy_ref": 85.89489677661913, - "activation_energy_abs_error": 3.1561727567459457, - "enthalpy_of_reaction_pred": 60.53393853167654, - "enthalpy_of_reaction_ref": 50.814313054055674, - "enthalpy_of_reaction_abs_error": 9.719625477620866 - }, - "007650": { - "activation_energy_pred": 93.45827563485363, - "activation_energy_ref": 86.10989230769337, - "activation_energy_abs_error": 7.348383327160263, - "enthalpy_of_reaction_pred": 32.22621504421113, - "enthalpy_of_reaction_ref": 34.8515141584503, - "enthalpy_of_reaction_abs_error": 2.6252991142391693 - }, - "011735": { - "activation_energy_pred": 71.8615319399687, - "activation_energy_ref": 76.62845624101465, - "activation_energy_abs_error": 4.766924301045947, - "enthalpy_of_reaction_pred": 26.145797111355932, - "enthalpy_of_reaction_ref": 21.278324841958238, - "enthalpy_of_reaction_abs_error": 4.867472269397695 - }, - "006782": { - "activation_energy_pred": 60.91677966079442, - "activation_energy_ref": 66.93659278636915, - "activation_energy_abs_error": 6.0198131255747285, - "enthalpy_of_reaction_pred": -7.679342648538295, - "enthalpy_of_reaction_ref": -3.654047084361082, - "enthalpy_of_reaction_abs_error": 4.025295564177213 - }, - "008618": { - "activation_energy_pred": 52.15647382417228, - "activation_energy_ref": 54.42134487131261, - "activation_energy_abs_error": 2.264871047140332, - "enthalpy_of_reaction_pred": 33.73505949421087, - "enthalpy_of_reaction_ref": 35.254336947982665, - "enthalpy_of_reaction_abs_error": 1.5192774537717924 - }, - "002322": { - "activation_energy_pred": 102.42126206922694, - "activation_energy_ref": 106.79133524256758, - "activation_energy_abs_error": 4.370073173340643, - "enthalpy_of_reaction_pred": 11.586574172077235, - "enthalpy_of_reaction_ref": 12.695783388160635, - "enthalpy_of_reaction_abs_error": 1.1092092160834 - }, - "010421": { - "activation_energy_pred": 41.527002474846086, - "activation_energy_ref": 37.03826536872657, - "activation_energy_abs_error": 4.488737106119515, - "enthalpy_of_reaction_pred": 19.682538049353752, - "enthalpy_of_reaction_ref": 18.49990576339769, - "enthalpy_of_reaction_abs_error": 1.1826322859560605 - }, - "007496": { - "activation_energy_pred": 87.80573896394344, - "activation_energy_ref": 80.50250042052357, - "activation_energy_abs_error": 7.303238543419866, - "enthalpy_of_reaction_pred": 70.84812895115465, - "enthalpy_of_reaction_ref": 63.40436160177342, - "enthalpy_of_reaction_abs_error": 7.443767349381233 - }, - "006544": { - "activation_energy_pred": 78.52747159969294, - "activation_energy_ref": 79.988758746651, - "activation_energy_abs_error": 1.4612871469580568, - "enthalpy_of_reaction_pred": 11.034832544828532, - "enthalpy_of_reaction_ref": 9.197570557618747, - "enthalpy_of_reaction_abs_error": 1.8372619872097857 - }, - "003036": { - "activation_energy_pred": 72.64973426458891, - "activation_energy_ref": 69.60287322770455, - "activation_energy_abs_error": 3.0468610368843656, - "enthalpy_of_reaction_pred": 14.457882640388561, - "enthalpy_of_reaction_ref": 15.345587251067627, - "enthalpy_of_reaction_abs_error": 0.8877046106790658 - }, - "001761": { - "activation_energy_pred": 111.05770754054538, - "activation_energy_ref": 112.57799886161229, - "activation_energy_abs_error": 1.5202913210669067, - "enthalpy_of_reaction_pred": 71.69263144183788, - "enthalpy_of_reaction_ref": 71.2954929364787, - "enthalpy_of_reaction_abs_error": 0.39713850535918027 - }, - "004213": { - "activation_energy_pred": 67.79665995150572, - "activation_energy_ref": 71.3036359383841, - "activation_energy_abs_error": 3.5069759868783876, - "enthalpy_of_reaction_pred": 41.11038124610786, - "enthalpy_of_reaction_ref": 65.80530964909121, - "enthalpy_of_reaction_abs_error": 24.69492840298335 - }, - "001553": { - "activation_energy_pred": 89.07812271654257, - "activation_energy_ref": 89.32201918691862, - "activation_energy_abs_error": 0.24389647037605755, - "enthalpy_of_reaction_pred": 32.21495501100435, - "enthalpy_of_reaction_ref": 34.25140478205867, - "enthalpy_of_reaction_abs_error": 2.036449771054322 - }, - "000481": { - "activation_energy_pred": 98.06362921732944, - "activation_energy_ref": 100.27239802636905, - "activation_energy_abs_error": 2.2087688090396114, - "enthalpy_of_reaction_pred": 93.14299470497645, - "enthalpy_of_reaction_ref": 92.1676157877373, - "enthalpy_of_reaction_abs_error": 0.9753789172391407 - }, - "004021": { - "activation_energy_pred": 118.45554935888504, - "activation_energy_ref": 122.18462701719545, - "activation_energy_abs_error": 3.729077658310416, - "enthalpy_of_reaction_pred": 34.84980278191506, - "enthalpy_of_reaction_ref": 36.21847102032916, - "enthalpy_of_reaction_abs_error": 1.3686682384141022 - }, - "010613": { - "activation_energy_pred": 124.8062080887612, - "activation_energy_ref": 127.8207570174709, - "activation_energy_abs_error": 3.0145489287097007, - "enthalpy_of_reaction_pred": 86.65721557661891, - "enthalpy_of_reaction_ref": 85.64732453160104, - "enthalpy_of_reaction_abs_error": 1.0098910450178664 - }, - "006776": { - "activation_energy_pred": 50.37738857715158, - "activation_energy_ref": 54.36911349464208, - "activation_energy_abs_error": 3.991724917490501, - "enthalpy_of_reaction_pred": -1.5538845828559715, - "enthalpy_of_reaction_ref": 0.4628745027584955, - "enthalpy_of_reaction_abs_error": 2.016759085614467 - }, - "003204": { - "activation_energy_pred": 79.06795319373487, - "activation_energy_ref": 80.96855482738465, - "activation_energy_abs_error": 1.900601633649785, - "enthalpy_of_reaction_pred": 57.865310661145486, - "enthalpy_of_reaction_ref": 49.54366628002026, - "enthalpy_of_reaction_abs_error": 8.321644381125225 - }, - "001137": { - "activation_energy_pred": 89.62986434379127, - "activation_energy_ref": 96.84862319071544, - "activation_energy_abs_error": 7.218758846924175, - "enthalpy_of_reaction_pred": 14.998364234430483, - "enthalpy_of_reaction_ref": 16.157713747787056, - "enthalpy_of_reaction_abs_error": 1.1593495133565739 - }, - "004445": { - "activation_energy_pred": 75.64490309817484, - "activation_energy_ref": 78.28270650783088, - "activation_energy_abs_error": 2.637803409656044, - "enthalpy_of_reaction_pred": 50.433688743185485, - "enthalpy_of_reaction_ref": 50.97507206481532, - "enthalpy_of_reaction_abs_error": 0.5413833216298372 - }, - "005597": { - "activation_energy_pred": 86.82611607474973, - "activation_energy_ref": 89.31475363150821, - "activation_energy_abs_error": 2.4886375567584764, - "enthalpy_of_reaction_pred": 34.74846248305403, - "enthalpy_of_reaction_ref": 24.671655931073474, - "enthalpy_of_reaction_abs_error": 10.076806551980553 - }, - "006312": { - "activation_energy_pred": 83.8985074404045, - "activation_energy_ref": 86.29551976901712, - "activation_energy_abs_error": 2.397012328612618, - "enthalpy_of_reaction_pred": 14.70560337099596, - "enthalpy_of_reaction_ref": 15.780831885174848, - "enthalpy_of_reaction_abs_error": 1.0752285141788889 - }, - "010277": { - "activation_energy_pred": 68.9114032391808, - "activation_energy_ref": 70.3448367631645, - "activation_energy_abs_error": 1.4334335239836946, - "enthalpy_of_reaction_pred": -1.7790852470207028, - "enthalpy_of_reaction_ref": -0.9344769716262817, - "enthalpy_of_reaction_abs_error": 0.8446082753944211 - }, - "008288": { - "activation_energy_pred": 61.45726125483634, - "activation_energy_ref": 61.71547651549918, - "activation_energy_abs_error": 0.25821526066283695, - "enthalpy_of_reaction_pred": 17.182810676953522, - "enthalpy_of_reaction_ref": 17.83487557701301, - "enthalpy_of_reaction_abs_error": 0.6520649000594858 - }, - "003660": { - "activation_energy_pred": 72.09799263734021, - "activation_energy_ref": 68.27853097193292, - "activation_energy_abs_error": 3.819461665407289, - "enthalpy_of_reaction_pred": 16.101847488898784, - "enthalpy_of_reaction_ref": 16.97153100586729, - "enthalpy_of_reaction_abs_error": 0.8696835169685073 - }, - "006120": { - "activation_energy_pred": 61.46852128801402, - "activation_energy_ref": 62.40842924095341, - "activation_energy_abs_error": 0.939907952939393, - "enthalpy_of_reaction_pred": 15.854126758291386, - "enthalpy_of_reaction_ref": 14.062732155143749, - "enthalpy_of_reaction_abs_error": 1.791394603147637 - }, - "011197": { - "activation_energy_pred": 62.245463579456555, - "activation_energy_ref": 66.29410882623051, - "activation_energy_abs_error": 4.048645246773958, - "enthalpy_of_reaction_pred": -9.008026567200432, - "enthalpy_of_reaction_ref": -7.803602300467901, - "enthalpy_of_reaction_abs_error": 1.2044242667325307 - }, - "009954": { - "activation_energy_pred": 106.60999442299362, - "activation_energy_ref": 108.49779900212889, - "activation_energy_abs_error": 1.8878045791352633, - "enthalpy_of_reaction_pred": 31.730773582996335, - "enthalpy_of_reaction_ref": 30.259306684718467, - "enthalpy_of_reaction_abs_error": 1.4714668982778676 - }, - "008886": { - "activation_energy_pred": 120.45983527009957, - "activation_energy_ref": 122.81006047874689, - "activation_energy_abs_error": 2.3502252086473163, - "enthalpy_of_reaction_pred": 100.68721695506247, - "enthalpy_of_reaction_ref": 103.82031092318357, - "enthalpy_of_reaction_abs_error": 3.133093968121102 - }, - "010045": { - "activation_energy_pred": 99.26845277071698, - "activation_energy_ref": 102.50420372490771, - "activation_energy_abs_error": 3.2357509541907348, - "enthalpy_of_reaction_pred": 29.99672846883186, - "enthalpy_of_reaction_ref": 30.60836954729166, - "enthalpy_of_reaction_abs_error": 0.6116410784597974 - }, - "009168": { - "activation_energy_pred": 100.61965675579268, - "activation_energy_ref": 101.77752751205117, - "activation_energy_abs_error": 1.1578707562584896, - "enthalpy_of_reaction_pred": 75.73498336385819, - "enthalpy_of_reaction_ref": 74.97917898651212, - "enthalpy_of_reaction_abs_error": 0.7558043773460668 - }, - "002580": { - "activation_energy_pred": 63.2025664022367, - "activation_energy_ref": 65.68411215991364, - "activation_energy_abs_error": 2.4815457576769404, - "enthalpy_of_reaction_pred": -10.67451148215332, - "enthalpy_of_reaction_ref": -10.057313412748044, - "enthalpy_of_reaction_abs_error": 0.6171980694052763 - }, - "003452": { - "activation_energy_pred": 65.17307221380179, - "activation_energy_ref": 67.45461677300045, - "activation_energy_abs_error": 2.2815445591986645, - "enthalpy_of_reaction_pred": 54.49856073164847, - "enthalpy_of_reaction_ref": 56.568262158107245, - "enthalpy_of_reaction_abs_error": 2.069701426458778 - }, - "010879": { - "activation_energy_pred": 101.97086074086837, - "activation_energy_ref": 106.22513653966598, - "activation_energy_abs_error": 4.254275798797607, - "enthalpy_of_reaction_pred": 51.233151101041585, - "enthalpy_of_reaction_ref": 49.97302280465374, - "enthalpy_of_reaction_abs_error": 1.2601282963878475 - }, - "001305": { - "activation_energy_pred": 89.10064278295613, - "activation_energy_ref": 92.66969086864265, - "activation_energy_abs_error": 3.569048085686518, - "enthalpy_of_reaction_pred": 28.386543719941983, - "enthalpy_of_reaction_ref": 28.52816969284322, - "enthalpy_of_reaction_abs_error": 0.14162597290123813 - }, - "004677": { - "activation_energy_pred": 75.02560127171455, - "activation_energy_ref": 73.16287653741892, - "activation_energy_abs_error": 1.8627247342956252, - "enthalpy_of_reaction_pred": -27.733461793803144, - "enthalpy_of_reaction_ref": -28.238499972299905, - "enthalpy_of_reaction_abs_error": 0.5050381784967612 - }, - "010884": { - "activation_energy_pred": 74.11353858176153, - "activation_energy_ref": 75.82653926030616, - "activation_energy_abs_error": 1.7130006785446312, - "enthalpy_of_reaction_pred": 16.845009680691874, - "enthalpy_of_reaction_ref": 16.12675588275306, - "enthalpy_of_reaction_abs_error": 0.7182537979388144 - }, - "008047": { - "activation_energy_pred": 102.5113423349103, - "activation_energy_ref": 102.48398129158886, - "activation_energy_abs_error": 0.02736104332143441, - "enthalpy_of_reaction_pred": 8.107223910512403, - "enthalpy_of_reaction_ref": 9.594395549036562, - "enthalpy_of_reaction_abs_error": 1.4871716385241598 - }, - "007833": { - "activation_energy_pred": 110.84376690958743, - "activation_energy_ref": 114.4554415018647, - "activation_energy_abs_error": 3.611674592277268, - "enthalpy_of_reaction_pred": 21.07878216728568, - "enthalpy_of_reaction_ref": 20.448158578103175, - "enthalpy_of_reaction_abs_error": 0.6306235891825054 - }, - "009195": { - "activation_energy_pred": 66.32159560112632, - "activation_energy_ref": 70.0946616716974, - "activation_energy_abs_error": 3.773066070571076, - "enthalpy_of_reaction_pred": -10.043949622428045, - "enthalpy_of_reaction_ref": -8.972819325310411, - "enthalpy_of_reaction_abs_error": 1.0711302971176337 - }, - "011956": { - "activation_energy_pred": 80.8920785735827, - "activation_energy_ref": 80.95753601242905, - "activation_energy_abs_error": 0.06545743884635158, - "enthalpy_of_reaction_pred": 74.42881951160962, - "enthalpy_of_reaction_ref": 73.87126982322661, - "enthalpy_of_reaction_abs_error": 0.5575496883830056 - }, - "005758": { - "activation_energy_pred": 66.15269510296639, - "activation_energy_ref": 67.63448419954511, - "activation_energy_abs_error": 1.4817890965787228, - "enthalpy_of_reaction_pred": 56.78434747309075, - "enthalpy_of_reaction_ref": 55.66948112435057, - "enthalpy_of_reaction_abs_error": 1.114866348740179 - }, - "000018": { - "activation_energy_pred": 111.83464983198792, - "activation_energy_ref": 116.90095639991341, - "activation_energy_abs_error": 5.066306567925494, - "enthalpy_of_reaction_pred": 73.0325753937068, - "enthalpy_of_reaction_ref": 75.34342155369814, - "enthalpy_of_reaction_abs_error": 2.3108461599913426 - }, - "000824": { - "activation_energy_pred": 67.17735812501633, - "activation_energy_ref": 70.7283435567515, - "activation_energy_abs_error": 3.550985431735171, - "enthalpy_of_reaction_pred": 60.91677966079442, - "enthalpy_of_reaction_ref": 62.89792545567616, - "enthalpy_of_reaction_abs_error": 1.9811457948817406 - }, - "011358": { - "activation_energy_pred": 115.9558219864848, - "activation_energy_ref": 119.14228373861988, - "activation_energy_abs_error": 3.1864617521350738, - "enthalpy_of_reaction_pred": 20.695941038196906, - "enthalpy_of_reaction_ref": 21.315073615172878, - "enthalpy_of_reaction_abs_error": 0.6191325769759715 - }, - "008275": { - "activation_energy_pred": 83.30172568032867, - "activation_energy_ref": 91.10225747563527, - "activation_energy_abs_error": 7.800531795306597, - "enthalpy_of_reaction_pred": 83.00896481689415, - "enthalpy_of_reaction_ref": 86.9194743791013, - "enthalpy_of_reaction_abs_error": 3.910509562207153 - }, - "005932": { - "activation_energy_pred": 60.488898398849415, - "activation_energy_ref": 60.92689103583689, - "activation_energy_abs_error": 0.4379926369874738, - "enthalpy_of_reaction_pred": 34.65838221737067, - "enthalpy_of_reaction_ref": 36.04791451623896, - "enthalpy_of_reaction_abs_error": 1.3895322988682892 - }, - "007659": { - "activation_energy_pred": 136.6517630246526, - "activation_energy_ref": 141.66654327942524, - "activation_energy_abs_error": 5.0147802547726315, - "enthalpy_of_reaction_pred": 64.63259061975987, - "enthalpy_of_reaction_ref": 66.24580421549035, - "enthalpy_of_reaction_abs_error": 1.6132135957304854 - }, - "008611": { - "activation_energy_pred": 82.13068222659058, - "activation_energy_ref": 82.7684695533826, - "activation_energy_abs_error": 0.6377873267920222, - "enthalpy_of_reaction_pred": 63.10122610334656, - "enthalpy_of_reaction_ref": 60.409013635478914, - "enthalpy_of_reaction_abs_error": 2.6922124678676482 - }, - "002925": { - "activation_energy_pred": 83.90976747361128, - "activation_energy_ref": 86.12663758566487, - "activation_energy_abs_error": 2.2168701120535843, - "enthalpy_of_reaction_pred": 57.89909076076583, - "enthalpy_of_reaction_ref": 56.08797094231704, - "enthalpy_of_reaction_abs_error": 1.8111198184487876 - }, - "002119": { - "activation_energy_pred": 96.63360499977716, - "activation_energy_ref": 100.26562117523281, - "activation_energy_abs_error": 3.6320161754556466, - "enthalpy_of_reaction_pred": 49.52162605326157, - "enthalpy_of_reaction_ref": 46.28737936439575, - "enthalpy_of_reaction_abs_error": 3.2342466888658237 - }, - "008423": { - "activation_energy_pred": 127.57617625818239, - "activation_energy_ref": 130.455270671373, - "activation_energy_abs_error": 2.8790944131906144, - "enthalpy_of_reaction_pred": 82.64864375418983, - "enthalpy_of_reaction_ref": 73.8342864869046, - "enthalpy_of_reaction_abs_error": 8.814357267285232 - }, - "000488": { - "activation_energy_pred": 87.56927826654282, - "activation_energy_ref": 87.22611195512582, - "activation_energy_abs_error": 0.3431663114170078, - "enthalpy_of_reaction_pred": 13.489519784401637, - "enthalpy_of_reaction_ref": 15.372610067075584, - "enthalpy_of_reaction_abs_error": 1.8830902826739475 - }, - "004814": { - "activation_energy_pred": 107.87111814238597, - "activation_energy_ref": 109.12254766261321, - "activation_energy_abs_error": 1.2514295202272478, - "enthalpy_of_reaction_pred": 69.60952529814676, - "enthalpy_of_reaction_ref": 58.63425199833, - "enthalpy_of_reaction_abs_error": 10.975273299816763 - }, - "004028": { - "activation_energy_pred": 62.853505372739164, - "activation_energy_ref": 65.34358562217676, - "activation_energy_abs_error": 2.4900802494375966, - "enthalpy_of_reaction_pred": -0.6868620257591829, - "enthalpy_of_reaction_ref": -2.44050818841788, - "enthalpy_of_reaction_abs_error": 1.753646162658697 - }, - "009737": { - "activation_energy_pred": 109.35744252597215, - "activation_energy_ref": 106.72673345837393, - "activation_energy_abs_error": 2.630709067598218, - "enthalpy_of_reaction_pred": 1.8916855791176204, - "enthalpy_of_reaction_ref": 0.3821290966006927, - "enthalpy_of_reaction_abs_error": 1.5095564825169276 - }, - "010428": { - "activation_energy_pred": 81.02719897209317, - "activation_energy_ref": 80.57303016100195, - "activation_energy_abs_error": 0.45416881109122187, - "enthalpy_of_reaction_pred": -10.021429556043586, - "enthalpy_of_reaction_ref": -12.34333599061938, - "enthalpy_of_reaction_abs_error": 2.3219064345757943 - }, - "003803": { - "activation_energy_pred": 55.230462890234776, - "activation_energy_ref": 55.09421001528972, - "activation_energy_abs_error": 0.13625287494505756, - "enthalpy_of_reaction_pred": 28.31898352067219, - "enthalpy_of_reaction_ref": 28.188185762497596, - "enthalpy_of_reaction_abs_error": 0.1307977581745945 - }, - "009505": { - "activation_energy_pred": 64.09210902574705, - "activation_energy_ref": 63.96656683451147, - "activation_energy_abs_error": 0.1255421912355814, - "enthalpy_of_reaction_pred": 58.124291424959665, - "enthalpy_of_reaction_ref": 55.87845193722751, - "enthalpy_of_reaction_abs_error": 2.2458394877321552 - }, - "001768": { - "activation_energy_pred": 92.5574729781365, - "activation_energy_ref": 92.69071149395313, - "activation_energy_abs_error": 0.13323851581662893, - "enthalpy_of_reaction_pred": 45.40045389876468, - "enthalpy_of_reaction_ref": 39.86330375587568, - "enthalpy_of_reaction_abs_error": 5.537150142889004 - }, - "006129": { - "activation_energy_pred": 110.62982627860038, - "activation_energy_ref": 110.43345814137137, - "activation_energy_abs_error": 0.19636813722900115, - "enthalpy_of_reaction_pred": 34.72594241661136, - "enthalpy_of_reaction_ref": 37.538340012251865, - "enthalpy_of_reaction_abs_error": 2.8123975956405047 - }, - "010870": { - "activation_energy_pred": 86.18429418181768, - "activation_energy_ref": 89.06663576705614, - "activation_energy_abs_error": 2.882341585238464, - "enthalpy_of_reaction_pred": 30.649810394941596, - "enthalpy_of_reaction_ref": 28.81921648286516, - "enthalpy_of_reaction_abs_error": 1.8305939120764378 - }, - "006915": { - "activation_energy_pred": 86.52209517810843, - "activation_energy_ref": 87.54244681127602, - "activation_energy_abs_error": 1.0203516331675928, - "enthalpy_of_reaction_pred": 76.11782449297607, - "enthalpy_of_reaction_ref": 75.58097567304503, - "enthalpy_of_reaction_abs_error": 0.5368488199310377 - }, - "002589": { - "activation_energy_pred": 123.44374407047872, - "activation_energy_ref": 131.20453207893297, - "activation_energy_abs_error": 7.760788008454256, - "enthalpy_of_reaction_pred": 5.337255741062108, - "enthalpy_of_reaction_ref": 5.52674769834266, - "enthalpy_of_reaction_abs_error": 0.18949195728055201 - }, - "009161": { - "activation_energy_pred": 99.89901463041315, - "activation_energy_ref": 102.29525449840003, - "activation_energy_abs_error": 2.3962398679868784, - "enthalpy_of_reaction_pred": 36.79778852706659, - "enthalpy_of_reaction_ref": 38.60863243122003, - "enthalpy_of_reaction_abs_error": 1.8108439041534439 - }, - "001902": { - "activation_energy_pred": 95.29366104793735, - "activation_energy_ref": 101.87019685271662, - "activation_energy_abs_error": 6.576535804779269, - "enthalpy_of_reaction_pred": 50.73770963982679, - "enthalpy_of_reaction_ref": 50.41868748416891, - "enthalpy_of_reaction_abs_error": 0.3190221556578763 - }, - "003669": { - "activation_energy_pred": 103.89632641960634, - "activation_energy_ref": 107.32935971242841, - "activation_energy_abs_error": 3.433033292822074, - "enthalpy_of_reaction_pred": 64.37360985594569, - "enthalpy_of_reaction_ref": 63.980001435324084, - "enthalpy_of_reaction_abs_error": 0.3936084206216037 - }, - "008281": { - "activation_energy_pred": 128.16169798505143, - "activation_energy_ref": 131.4224337945925, - "activation_energy_abs_error": 3.2607358095410746, - "enthalpy_of_reaction_pred": 69.00148350486415, - "enthalpy_of_reaction_ref": 69.5537439440377, - "enthalpy_of_reaction_abs_error": 0.5522604391735513 - }, - "009353": { - "activation_energy_pred": 57.336089100310346, - "activation_energy_ref": 59.645621405303245, - "activation_energy_abs_error": 2.3095323049928993, - "enthalpy_of_reaction_pred": 50.15218791295774, - "enthalpy_of_reaction_ref": 55.83242449548561, - "enthalpy_of_reaction_abs_error": 5.6802365825278684 - }, - "000671": { - "activation_energy_pred": 89.44970381245366, - "activation_energy_ref": 90.9439826492744, - "activation_energy_abs_error": 1.4942788368207403, - "enthalpy_of_reaction_pred": 26.427297941583674, - "enthalpy_of_reaction_ref": 25.98800258693518, - "enthalpy_of_reaction_abs_error": 0.43929535464849323 - }, - "005303": { - "activation_energy_pred": 82.40092302361154, - "activation_energy_ref": 86.08546060370281, - "activation_energy_abs_error": 3.6845375800912734, - "enthalpy_of_reaction_pred": 48.37310266593704, - "enthalpy_of_reaction_ref": 46.288526200689375, - "enthalpy_of_reaction_abs_error": 2.0845764652476646 - }, - "006586": { - "activation_energy_pred": 59.12643438053783, - "activation_energy_ref": 60.771296553401044, - "activation_energy_abs_error": 1.6448621728632133, - "enthalpy_of_reaction_pred": 47.325919577502646, - "enthalpy_of_reaction_ref": 44.63385600451147, - "enthalpy_of_reaction_abs_error": 2.6920635729911737 - }, - "011531": { - "activation_energy_pred": 66.18647520258673, - "activation_energy_ref": 67.24601907722536, - "activation_energy_abs_error": 1.0595438746386208, - "enthalpy_of_reaction_pred": -6.485779128415743, - "enthalpy_of_reaction_ref": -6.377856713661458, - "enthalpy_of_reaction_abs_error": 0.10792241475428455 - }, - "007454": { - "activation_energy_pred": 109.58264319016598, - "activation_energy_ref": 110.74136165500386, - "activation_energy_abs_error": 1.1587184648378752, - "enthalpy_of_reaction_pred": 96.76872539831675, - "enthalpy_of_reaction_ref": 98.26320676485193, - "enthalpy_of_reaction_abs_error": 1.494481366535183 - }, - "002126": { - "activation_energy_pred": 82.90762451800401, - "activation_energy_ref": 85.06442648441589, - "activation_energy_abs_error": 2.1568019664118765, - "enthalpy_of_reaction_pred": 13.996221278808662, - "enthalpy_of_reaction_ref": 7.448024383731536, - "enthalpy_of_reaction_abs_error": 6.548196895077126 - }, - "011703": { - "activation_energy_pred": 57.25726886783377, - "activation_energy_ref": 60.552635676867794, - "activation_energy_abs_error": 3.2953668090340216, - "enthalpy_of_reaction_pred": 29.377426642313367, - "enthalpy_of_reaction_ref": 29.156380699540023, - "enthalpy_of_reaction_abs_error": 0.221045942773344 - }, - "007666": { - "activation_energy_pred": 55.489443654048955, - "activation_energy_ref": 55.370061726658605, - "activation_energy_abs_error": 0.11938192739035003, - "enthalpy_of_reaction_pred": 14.277722109050956, - "enthalpy_of_reaction_ref": 9.667078525526449, - "enthalpy_of_reaction_abs_error": 4.6106435835245065 - }, - "002314": { - "activation_energy_pred": 101.23895858228207, - "activation_energy_ref": 105.0204905194114, - "activation_energy_abs_error": 3.78153193712933, - "enthalpy_of_reaction_pred": 85.15963115979685, - "enthalpy_of_reaction_ref": 82.4487959704129, - "enthalpy_of_reaction_abs_error": 2.7108351893839426 - }, - "000443": { - "activation_energy_pred": 129.80566283356166, - "activation_energy_ref": 131.67572980429395, - "activation_energy_abs_error": 1.8700669707322959, - "enthalpy_of_reaction_pred": 116.24858284989023, - "enthalpy_of_reaction_ref": 118.09181603754405, - "enthalpy_of_reaction_abs_error": 1.8432331876538228 - }, - "001591": { - "activation_energy_pred": 103.64860568899894, - "activation_energy_ref": 104.39146632325719, - "activation_energy_abs_error": 0.7428606342582498, - "enthalpy_of_reaction_pred": 19.006936056830455, - "enthalpy_of_reaction_ref": 18.684689412737498, - "enthalpy_of_reaction_abs_error": 0.32224664409295656 - }, - "005131": { - "activation_energy_pred": 89.46096384566044, - "activation_energy_ref": 93.73142663150793, - "activation_energy_abs_error": 4.270462785847485, - "enthalpy_of_reaction_pred": 63.69800786342239, - "enthalpy_of_reaction_ref": 57.16265548818046, - "enthalpy_of_reaction_abs_error": 6.535352375241928 - }, - "007202": { - "activation_energy_pred": 47.38221974353655, - "activation_energy_ref": 51.767839706590166, - "activation_energy_abs_error": 4.385619963053614, - "enthalpy_of_reaction_pred": -9.345827563491184, - "enthalpy_of_reaction_ref": -6.740050525258994, - "enthalpy_of_reaction_abs_error": 2.6057770382321905 - }, - "011367": { - "activation_energy_pred": 81.36499996838393, - "activation_energy_ref": 83.77769488608465, - "activation_energy_abs_error": 2.412694917700719, - "enthalpy_of_reaction_pred": 51.95379322642111, - "enthalpy_of_reaction_ref": 51.73315443546744, - "enthalpy_of_reaction_abs_error": 0.22063879095367156 - }, - "002770": { - "activation_energy_pred": 119.37887208201573, - "activation_energy_ref": 122.96385595438187, - "activation_energy_abs_error": 3.584983872366138, - "enthalpy_of_reaction_pred": 49.85942704955232, - "enthalpy_of_reaction_ref": 50.791704014030984, - "enthalpy_of_reaction_abs_error": 0.9322769644786604 - }, - "009398": { - "activation_energy_pred": 85.32853165792767, - "activation_energy_ref": 85.77171365931281, - "activation_energy_abs_error": 0.4431820013851393, - "enthalpy_of_reaction_pred": 66.34411566753988, - "enthalpy_of_reaction_ref": 67.96464434394147, - "enthalpy_of_reaction_abs_error": 1.620528676401591 - }, - "000027": { - "activation_energy_pred": 101.80196024273755, - "activation_energy_ref": 105.20147447352065, - "activation_energy_abs_error": 3.3995142307830974, - "enthalpy_of_reaction_pred": 37.24818985542515, - "enthalpy_of_reaction_ref": 38.621740915375995, - "enthalpy_of_reaction_abs_error": 1.3735510599508416 - }, - "005555": { - "activation_energy_pred": 52.33663435553899, - "activation_energy_ref": 52.2585510306817, - "activation_energy_abs_error": 0.07808332485728897, - "enthalpy_of_reaction_pred": 27.87984222554951, - "enthalpy_of_reaction_ref": 27.89037944067968, - "enthalpy_of_reaction_abs_error": 0.010537215130170807 - }, - "004487": { - "activation_energy_pred": 88.72906168707414, - "activation_energy_ref": 89.41647674134583, - "activation_energy_abs_error": 0.6874150542716961, - "enthalpy_of_reaction_pred": 90.91350812962628, - "enthalpy_of_reaction_ref": 48.54242638152209, - "enthalpy_of_reaction_abs_error": 42.37108174810419 - }, - "000215": { - "activation_energy_pred": 61.502301387663465, - "activation_energy_ref": 62.73604125768179, - "activation_energy_abs_error": 1.2337398700183257, - "enthalpy_of_reaction_pred": 17.36297120829113, - "enthalpy_of_reaction_ref": 16.258285189484013, - "enthalpy_of_reaction_abs_error": 1.104686018807115 - }, - "005767": { - "activation_energy_pred": 86.44327494563186, - "activation_energy_ref": 87.66925479969359, - "activation_energy_abs_error": 1.225979854061734, - "enthalpy_of_reaction_pred": 25.27877455423004, - "enthalpy_of_reaction_ref": 24.284611301962286, - "enthalpy_of_reaction_abs_error": 0.9941632522677537 - }, - "008844": { - "activation_energy_pred": 97.01644612892414, - "activation_energy_ref": 98.28115955923568, - "activation_energy_abs_error": 1.2647134303115308, - "enthalpy_of_reaction_pred": 25.762955982238054, - "enthalpy_of_reaction_ref": 26.058901554031763, - "enthalpy_of_reaction_abs_error": 0.29594557179370895 - }, - "010087": { - "activation_energy_pred": 75.62238303176127, - "activation_energy_ref": 77.12905761584989, - "activation_energy_abs_error": 1.5066745840886142, - "enthalpy_of_reaction_pred": 68.9114032391808, - "enthalpy_of_reaction_ref": 68.11674014737946, - "enthalpy_of_reaction_abs_error": 0.7946630918013398 - }, - "007030": { - "activation_energy_pred": 87.67061856540386, - "activation_energy_ref": 88.50759412316256, - "activation_energy_abs_error": 0.8369755577587057, - "enthalpy_of_reaction_pred": 51.23315110101248, - "enthalpy_of_reaction_ref": 49.22757470924989, - "enthalpy_of_reaction_abs_error": 2.005576391762588 - }, - "011155": { - "activation_energy_pred": 69.23794420226477, - "activation_energy_ref": 85.85839135153219, - "activation_energy_abs_error": 16.62044714926742, - "enthalpy_of_reaction_pred": -10.87719207990449, - "enthalpy_of_reaction_ref": -10.771285885042744, - "enthalpy_of_reaction_abs_error": 0.10590619486174546 - }, - "009996": { - "activation_energy_pred": 86.63469551020535, - "activation_energy_ref": 87.74699261572096, - "activation_energy_abs_error": 1.1122971055156086, - "enthalpy_of_reaction_pred": 19.862698580720462, - "enthalpy_of_reaction_ref": 23.304064531606855, - "enthalpy_of_reaction_abs_error": 3.441365950886393 - }, - "003490": { - "activation_energy_pred": 37.608510918100365, - "activation_energy_ref": 40.66522217984311, - "activation_energy_abs_error": 3.0567112617427483, - "enthalpy_of_reaction_pred": -44.88249237116543, - "enthalpy_of_reaction_ref": -43.27283990010619, - "enthalpy_of_reaction_abs_error": 1.6096524710592348 - }, - "008078": { - "activation_energy_pred": 114.78477853271761, - "activation_energy_ref": 114.9546595949214, - "activation_energy_abs_error": 0.1698810622037854, - "enthalpy_of_reaction_pred": 33.059457501687575, - "enthalpy_of_reaction_ref": 34.732155774050625, - "enthalpy_of_reaction_abs_error": 1.67269827236305 - }, - "002542": { - "activation_energy_pred": 105.6416315670067, - "activation_energy_ref": 109.18173855839996, - "activation_energy_abs_error": 3.540106991393259, - "enthalpy_of_reaction_pred": 53.13609671336599, - "enthalpy_of_reaction_ref": 55.107357907050755, - "enthalpy_of_reaction_abs_error": 1.971261193684768 - }, - "010241": { - "activation_energy_pred": 111.83464983198792, - "activation_energy_ref": 115.40281228668755, - "activation_energy_abs_error": 3.568162454699632, - "enthalpy_of_reaction_pred": 21.529183495644247, - "enthalpy_of_reaction_ref": 22.029729570786003, - "enthalpy_of_reaction_abs_error": 0.5005460751417559 - }, - "011393": { - "activation_energy_pred": 105.25879043788882, - "activation_energy_ref": 113.91549359000055, - "activation_energy_abs_error": 8.656703152111731, - "enthalpy_of_reaction_pred": 61.975222782435594, - "enthalpy_of_reaction_ref": 64.23552278184798, - "enthalpy_of_reaction_abs_error": 2.260299999412382 - }, - "006324": { - "activation_energy_pred": 92.21967198184575, - "activation_energy_ref": 94.77676940019592, - "activation_energy_abs_error": 2.5570974183501676, - "enthalpy_of_reaction_pred": 71.3660904787539, - "enthalpy_of_reaction_ref": 72.11450289803906, - "enthalpy_of_reaction_abs_error": 0.7484124192851596 - }, - "003656": { - "activation_energy_pred": 83.76338704189402, - "activation_energy_ref": 85.4042408617097, - "activation_energy_abs_error": 1.6408538198156748, - "enthalpy_of_reaction_pred": 32.530235940852435, - "enthalpy_of_reaction_ref": 31.41791898815427, - "enthalpy_of_reaction_abs_error": 1.1123169526981656 - }, - "002784": { - "activation_energy_pred": 90.39554660199792, - "activation_energy_ref": 89.8012151477451, - "activation_energy_abs_error": 0.5943314542528242, - "enthalpy_of_reaction_pred": 34.906102947948966, - "enthalpy_of_reaction_ref": 30.68577660320443, - "enthalpy_of_reaction_abs_error": 4.220326344744535 - }, - "001101": { - "activation_energy_pred": 99.30223287033732, - "activation_energy_ref": 102.11335827107541, - "activation_energy_abs_error": 2.811125400738092, - "enthalpy_of_reaction_pred": 76.65830608698889, - "enthalpy_of_reaction_ref": 77.93773870915174, - "enthalpy_of_reaction_abs_error": 1.279432622162858 - }, - "004473": { - "activation_energy_pred": 92.73763350947411, - "activation_energy_ref": 106.33382977344445, - "activation_energy_abs_error": 13.596196263970342, - "enthalpy_of_reaction_pred": 88.54890115570743, - "enthalpy_of_reaction_ref": 87.32848892980837, - "enthalpy_of_reaction_abs_error": 1.2204122258990537 - }, - "001333": { - "activation_energy_pred": 76.97358701686608, - "activation_energy_ref": 83.99453403998632, - "activation_energy_abs_error": 7.020947023120243, - "enthalpy_of_reaction_pred": 63.37146690036752, - "enthalpy_of_reaction_ref": 60.428722452314105, - "enthalpy_of_reaction_abs_error": 2.9427444480534177 - }, - "005793": { - "activation_energy_pred": 67.60523938693223, - "activation_energy_ref": 69.44302021514159, - "activation_energy_abs_error": 1.837780828209361, - "enthalpy_of_reaction_pred": 60.578978664503666, - "enthalpy_of_reaction_ref": 63.19955757711432, - "enthalpy_of_reaction_abs_error": 2.620578912610654 - }, - "004641": { - "activation_energy_pred": 39.331295999116264, - "activation_energy_ref": 42.57287212094525, - "activation_energy_abs_error": 3.2415761218289845, - "enthalpy_of_reaction_pred": 8.951726401166525, - "enthalpy_of_reaction_ref": 11.282765889307484, - "enthalpy_of_reaction_abs_error": 2.3310394881409593 - }, - "010073": { - "activation_energy_pred": 53.53019787569065, - "activation_energy_ref": 55.72635054885177, - "activation_energy_abs_error": 2.196152673161123, - "enthalpy_of_reaction_pred": 9.210707164980704, - "enthalpy_of_reaction_ref": 10.476936261780793, - "enthalpy_of_reaction_abs_error": 1.2662290968000889 - }, - "006116": { - "activation_energy_pred": 95.2598809482879, - "activation_energy_ref": 98.62681102944771, - "activation_energy_abs_error": 3.3669300811598077, - "enthalpy_of_reaction_pred": 86.61217544376268, - "enthalpy_of_reaction_ref": 86.48095100806677, - "enthalpy_of_reaction_abs_error": 0.1312244356959127 - }, - "009962": { - "activation_energy_pred": 78.57251173254917, - "activation_energy_ref": 79.37648434651783, - "activation_energy_abs_error": 0.8039726139686536, - "enthalpy_of_reaction_pred": 0.7769422914425377, - "enthalpy_of_reaction_ref": -1.3631451184337493, - "enthalpy_of_reaction_abs_error": 2.140087409876287 - }, - "003464": { - "activation_energy_pred": 103.74994598788908, - "activation_energy_ref": 113.54452876505093, - "activation_energy_abs_error": 9.79458277716185, - "enthalpy_of_reaction_pred": 41.211721544998, - "enthalpy_of_reaction_ref": 40.92055608922965, - "enthalpy_of_reaction_abs_error": 0.2911654557683505 - }, - "000685": { - "activation_energy_pred": 105.48399110208265, - "activation_energy_ref": 107.94524015841307, - "activation_energy_abs_error": 2.4612490563304164, - "enthalpy_of_reaction_pred": 61.53608148728381, - "enthalpy_of_reaction_ref": 61.81606935529271, - "enthalpy_of_reaction_abs_error": 0.2799878680089023 - }, - "001757": { - "activation_energy_pred": 71.4336506780237, - "activation_energy_ref": 74.9805550519377, - "activation_energy_abs_error": 3.5469043739140034, - "enthalpy_of_reaction_pred": 3.7833711582352407, - "enthalpy_of_reaction_ref": 4.179437090613646, - "enthalpy_of_reaction_abs_error": 0.3960659323784057 - }, - "004225": { - "activation_energy_pred": 97.0389661953086, - "activation_energy_ref": 98.91722591748112, - "activation_energy_abs_error": 1.8782597221725155, - "enthalpy_of_reaction_pred": 74.54141984367743, - "enthalpy_of_reaction_ref": 74.94443190569291, - "enthalpy_of_reaction_abs_error": 0.40301206201547757 - }, - "006572": { - "activation_energy_pred": 77.086187348963, - "activation_energy_ref": 78.90316802376765, - "activation_energy_abs_error": 1.816980674804654, - "enthalpy_of_reaction_pred": 64.63259061978897, - "enthalpy_of_reaction_ref": 64.17120500834426, - "enthalpy_of_reaction_abs_error": 0.4613856114447117 - }, - "010417": { - "activation_energy_pred": 59.610615808545845, - "activation_energy_ref": 59.20512457986479, - "activation_energy_abs_error": 0.4054912286810577, - "enthalpy_of_reaction_pred": 48.28302240028279, - "enthalpy_of_reaction_ref": 47.27389381232206, - "enthalpy_of_reaction_abs_error": 1.0091285879607312 - }, - "003000": { - "activation_energy_pred": 117.17190557305003, - "activation_energy_ref": 119.3621034368989, - "activation_energy_abs_error": 2.19019786384888, - "enthalpy_of_reaction_pred": 22.508806384837953, - "enthalpy_of_reaction_ref": 22.534357046417426, - "enthalpy_of_reaction_abs_error": 0.025550661579472944 - }, - "006740": { - "activation_energy_pred": 126.56277326936834, - "activation_energy_ref": 127.62170512104058, - "activation_energy_abs_error": 1.0589318516722415, - "enthalpy_of_reaction_pred": 91.58911012217868, - "enthalpy_of_reaction_ref": 93.7014585371362, - "enthalpy_of_reaction_abs_error": 2.1123484149575233 - }, - "007692": { - "activation_energy_pred": 63.43902709960821, - "activation_energy_ref": 72.84271895643906, - "activation_energy_abs_error": 9.403691856830847, - "enthalpy_of_reaction_pred": 54.070679469703464, - "enthalpy_of_reaction_ref": 54.499616446963046, - "enthalpy_of_reaction_abs_error": 0.4289369772595819 - }, - "010625": { - "activation_energy_pred": 129.7155825679074, - "activation_energy_ref": 139.2122490220936, - "activation_energy_abs_error": 9.496666454186197, - "enthalpy_of_reaction_pred": 58.03421115927631, - "enthalpy_of_reaction_ref": 59.17305276004481, - "enthalpy_of_reaction_abs_error": 1.138841600768501 - }, - "009708": { - "activation_energy_pred": 104.80838910953025, - "activation_energy_ref": 107.78701597201871, - "activation_energy_abs_error": 2.978626862488454, - "enthalpy_of_reaction_pred": 99.16711247179774, - "enthalpy_of_reaction_ref": 100.79685404754127, - "enthalpy_of_reaction_abs_error": 1.6297415757435374 - }, - "003232": { - "activation_energy_pred": 95.95800300725386, - "activation_energy_ref": 100.95532980244025, - "activation_energy_abs_error": 4.997326795186382, - "enthalpy_of_reaction_pred": 18.51149459561566, - "enthalpy_of_reaction_ref": 20.53898573931656, - "enthalpy_of_reaction_abs_error": 2.0274911437008996 - }, - "001565": { - "activation_energy_pred": 96.02556320649455, - "activation_energy_ref": 97.29360501441988, - "activation_energy_abs_error": 1.2680418079253286, - "enthalpy_of_reaction_pred": 87.16391707101138, - "enthalpy_of_reaction_ref": 86.03933407823206, - "enthalpy_of_reaction_abs_error": 1.1245829927793238 - }, - "004017": { - "activation_energy_pred": 82.37840295719798, - "activation_energy_ref": 85.07004583155503, - "activation_energy_abs_error": 2.6916428743570577, - "enthalpy_of_reaction_pred": 43.44120812040637, - "enthalpy_of_reaction_ref": 42.49215783929685, - "enthalpy_of_reaction_abs_error": 0.9490502811095212 - }, - "001139": { - "activation_energy_pred": 84.86687029636232, - "activation_energy_ref": 87.36158227227861, - "activation_energy_abs_error": 2.494711975916289, - "enthalpy_of_reaction_pred": 19.94151881316793, - "enthalpy_of_reaction_ref": 11.792137524636928, - "enthalpy_of_reaction_abs_error": 8.149381288531004 - }, - "001905": { - "activation_energy_pred": 85.41861192361102, - "activation_energy_ref": 88.19576221206808, - "activation_energy_abs_error": 2.777150288457051, - "enthalpy_of_reaction_pred": 49.78060681707575, - "enthalpy_of_reaction_ref": 48.6765439765004, - "enthalpy_of_reaction_abs_error": 1.1040628405753523 - }, - "005599": { - "activation_energy_pred": 56.705527240614174, - "activation_energy_ref": 57.754390060697915, - "activation_energy_abs_error": 1.048862820083741, - "enthalpy_of_reaction_pred": 26.325957642693538, - "enthalpy_of_reaction_ref": 25.537682916794438, - "enthalpy_of_reaction_abs_error": 0.7882747258991003 - }, - "010279": { - "activation_energy_pred": 77.96446993923746, - "activation_energy_ref": 79.01866245601559, - "activation_energy_abs_error": 1.05419251677813, - "enthalpy_of_reaction_pred": 44.70233183979872, - "enthalpy_of_reaction_ref": 42.80342430167366, - "enthalpy_of_reaction_abs_error": 1.8989075381250586 - }, - "008286": { - "activation_energy_pred": 141.60617763662594, - "activation_energy_ref": 145.6377551011974, - "activation_energy_abs_error": 4.0315774645714555, - "enthalpy_of_reaction_pred": 77.40146827878198, - "enthalpy_of_reaction_ref": 77.66984262535698, - "enthalpy_of_reaction_abs_error": 0.26837434657500125 - }, - "009354": { - "activation_energy_pred": 78.64007193178986, - "activation_energy_ref": 82.8305190684041, - "activation_energy_abs_error": 4.190447136614239, - "enthalpy_of_reaction_pred": -32.74417657183949, - "enthalpy_of_reaction_ref": -32.91825448986492, - "enthalpy_of_reaction_abs_error": 0.17407791802543215 - }, - "008888": { - "activation_energy_pred": 95.57516187813599, - "activation_energy_ref": 96.33962636676733, - "activation_energy_abs_error": 0.7644644886313472, - "enthalpy_of_reaction_pred": 57.24600883462699, - "enthalpy_of_reaction_ref": 45.39576900660177, - "enthalpy_of_reaction_abs_error": 11.850239828025224 - }, - "011199": { - "activation_energy_pred": 100.79981728715939, - "activation_energy_ref": 103.0893747996306, - "activation_energy_abs_error": 2.2895575124712195, - "enthalpy_of_reaction_pred": 53.57523800851777, - "enthalpy_of_reaction_ref": 52.59460104146274, - "enthalpy_of_reaction_abs_error": 0.9806369670550339 - }, - "010877": { - "activation_energy_pred": 108.16387900582049, - "activation_energy_ref": 114.42215369417681, - "activation_energy_abs_error": 6.258274688356323, - "enthalpy_of_reaction_pred": 46.256216422625585, - "enthalpy_of_reaction_ref": 47.83260036617867, - "enthalpy_of_reaction_abs_error": 1.5763839435530826 - }, - "009166": { - "activation_energy_pred": 97.7821283871017, - "activation_energy_ref": 103.3922446834913, - "activation_energy_abs_error": 5.610116296389606, - "enthalpy_of_reaction_pred": -8.940466367959743, - "enthalpy_of_reaction_ref": -8.380212702904828, - "enthalpy_of_reaction_abs_error": 0.5602536650549155 - }, - "006912": { - "activation_energy_pred": 76.95106695042341, - "activation_energy_ref": 77.40583961011725, - "activation_energy_abs_error": 0.4547726596938446, - "enthalpy_of_reaction_pred": -1.8241253798478283, - "enthalpy_of_reaction_ref": -1.8176864211272914, - "enthalpy_of_reaction_abs_error": 0.0064389587205369025 - }, - "004679": { - "activation_energy_pred": 94.22395789308939, - "activation_energy_ref": 97.40974728748552, - "activation_energy_abs_error": 3.1857893943961244, - "enthalpy_of_reaction_pred": 48.463182931620395, - "enthalpy_of_reaction_ref": 47.53525720909238, - "enthalpy_of_reaction_abs_error": 0.9279257225280162 - }, - "007498": { - "activation_energy_pred": 85.46365205646725, - "activation_energy_ref": 91.3896994748502, - "activation_energy_abs_error": 5.92604741838295, - "enthalpy_of_reaction_pred": 27.6996816941828, - "enthalpy_of_reaction_ref": 27.60683565560612, - "enthalpy_of_reaction_abs_error": 0.09284603857668117 - }, - "003804": { - "activation_energy_pred": 63.11248613655334, - "activation_energy_ref": 65.26032352665788, - "activation_energy_abs_error": 2.1478373901045416, - "enthalpy_of_reaction_pred": 36.42620743115549, - "enthalpy_of_reaction_ref": 36.842565502243815, - "enthalpy_of_reaction_abs_error": 0.41635807108832523 - }, - "009502": { - "activation_energy_pred": 97.35424712515669, - "activation_energy_ref": 100.07920462085167, - "activation_energy_abs_error": 2.72495749569498, - "enthalpy_of_reaction_pred": 78.64007193178986, - "enthalpy_of_reaction_ref": 75.19069610722363, - "enthalpy_of_reaction_abs_error": 3.449375824566232 - }, - "003038": { - "activation_energy_pred": 103.41214499162743, - "activation_energy_ref": 104.95833413954824, - "activation_energy_abs_error": 1.5461891479208134, - "enthalpy_of_reaction_pred": 67.83044005112606, - "enthalpy_of_reaction_ref": 67.71833540094667, - "enthalpy_of_reaction_abs_error": 0.11210465017938986 - }, - "004813": { - "activation_energy_pred": 57.336089100310346, - "activation_energy_ref": 58.3772995537729, - "activation_energy_abs_error": 1.0412104534625541, - "enthalpy_of_reaction_pred": 21.191382499353494, - "enthalpy_of_reaction_ref": 16.467629747028695, - "enthalpy_of_reaction_abs_error": 4.723752752324799 - }, - "006778": { - "activation_energy_pred": 54.476040665234905, - "activation_energy_ref": 58.18018220621161, - "activation_energy_abs_error": 3.704141540976707, - "enthalpy_of_reaction_pred": -3.603210626897635, - "enthalpy_of_reaction_ref": -2.2898111034883186, - "enthalpy_of_reaction_abs_error": 1.3133995234093163 - }, - "009730": { - "activation_energy_pred": 67.3124785234977, - "activation_energy_ref": 67.18991628100048, - "activation_energy_abs_error": 0.12256224249722436, - "enthalpy_of_reaction_pred": 54.836361727910116, - "enthalpy_of_reaction_ref": 48.54691821968299, - "enthalpy_of_reaction_abs_error": 6.289443508227123 - }, - "011509": { - "activation_energy_pred": 80.12639631537604, - "activation_energy_ref": 78.22146102064289, - "activation_energy_abs_error": 1.90493529473315, - "enthalpy_of_reaction_pred": -6.057897866441635, - "enthalpy_of_reaction_ref": -8.30725362233352, - "enthalpy_of_reaction_abs_error": 2.2493557558918837 - }, - "002922": { - "activation_energy_pred": 62.718384974228684, - "activation_energy_ref": 65.03602359915385, - "activation_energy_abs_error": 2.3176386249251664, - "enthalpy_of_reaction_pred": 16.495948651223443, - "enthalpy_of_reaction_ref": 14.762359322194243, - "enthalpy_of_reaction_abs_error": 1.7335893290292006 - }, - "008424": { - "activation_energy_pred": 99.35853303637123, - "activation_energy_ref": 110.3623777612811, - "activation_energy_abs_error": 11.003844724909868, - "enthalpy_of_reaction_pred": 23.195668410568032, - "enthalpy_of_reaction_ref": 23.23290056735277, - "enthalpy_of_reaction_abs_error": 0.037232156784739345 - }, - "000649": { - "activation_energy_pred": 91.62289022179903, - "activation_energy_ref": 94.198623795819, - "activation_energy_abs_error": 2.575733574019978, - "enthalpy_of_reaction_pred": 54.622421096952166, - "enthalpy_of_reaction_ref": 65.75759025357547, - "enthalpy_of_reaction_abs_error": 11.135169156623306 - }, - "005935": { - "activation_energy_pred": 57.854050627938705, - "activation_energy_ref": 60.1557627436996, - "activation_energy_abs_error": 2.3017121157608926, - "enthalpy_of_reaction_pred": 38.666954039770644, - "enthalpy_of_reaction_ref": 39.862497970985714, - "enthalpy_of_reaction_abs_error": 1.1955439312150702 - }, - "005109": { - "activation_energy_pred": 82.73872401987319, - "activation_energy_ref": 85.90060228080256, - "activation_energy_abs_error": 3.1618782609293703, - "enthalpy_of_reaction_pred": 58.101771358517, - "enthalpy_of_reaction_ref": 55.47155428954284, - "enthalpy_of_reaction_abs_error": 2.6302170689741615 - }, - "008616": { - "activation_energy_pred": 85.5537323221215, - "activation_energy_ref": 87.2766021185962, - "activation_energy_abs_error": 1.722869796474697, - "enthalpy_of_reaction_pred": 77.40146827878198, - "enthalpy_of_reaction_ref": 78.14749899166054, - "enthalpy_of_reaction_abs_error": 0.7460307128785644 - }, - "000823": { - "activation_energy_pred": 64.66637071940931, - "activation_energy_ref": 68.75505637802416, - "activation_energy_abs_error": 4.08868565861485, - "enthalpy_of_reaction_pred": 17.892192769155372, - "enthalpy_of_reaction_ref": 20.19363892491674, - "enthalpy_of_reaction_abs_error": 2.3014461557613686 - }, - "008272": { - "activation_energy_pred": 103.27702459311695, - "activation_energy_ref": 106.23593246331438, - "activation_energy_abs_error": 2.958907870197436, - "enthalpy_of_reaction_pred": 32.47393577481853, - "enthalpy_of_reaction_ref": 34.131416503631044, - "enthalpy_of_reaction_abs_error": 1.6574807288125157 - }, - "002748": { - "activation_energy_pred": 72.537133932492, - "activation_energy_ref": 76.19235135414056, - "activation_energy_abs_error": 3.6552174216485582, - "enthalpy_of_reaction_pred": 25.71791584941093, - "enthalpy_of_reaction_ref": 29.26049505957053, - "enthalpy_of_reaction_abs_error": 3.5425792101596016 - }, - "007008": { - "activation_energy_pred": 132.14774974103784, - "activation_energy_ref": 135.94049073554925, - "activation_energy_abs_error": 3.792740994511405, - "enthalpy_of_reaction_pred": 31.86589398153592, - "enthalpy_of_reaction_ref": 34.10185478441417, - "enthalpy_of_reaction_abs_error": 2.235960802878253 - }, - "007834": { - "activation_energy_pred": 95.89044280801318, - "activation_energy_ref": 95.79109770251671, - "activation_energy_abs_error": 0.09934510549646802, - "enthalpy_of_reaction_pred": 56.3226861115254, - "enthalpy_of_reaction_ref": 56.24431605159771, - "enthalpy_of_reaction_abs_error": 0.07837005992769264 - }, - "008040": { - "activation_energy_pred": 114.4244574700424, - "activation_energy_ref": 116.82650886685587, - "activation_energy_abs_error": 2.4020513968134765, - "enthalpy_of_reaction_pred": 83.32424574671313, - "enthalpy_of_reaction_ref": 75.10299758258043, - "enthalpy_of_reaction_abs_error": 8.221248164132703 - }, - "010883": { - "activation_energy_pred": 101.90330054159858, - "activation_energy_ref": 102.8865566541499, - "activation_energy_abs_error": 0.9832561125513166, - "enthalpy_of_reaction_pred": 54.813841661496554, - "enthalpy_of_reaction_ref": 51.92398589538061, - "enthalpy_of_reaction_abs_error": 2.889855766115943 - }, - "011951": { - "activation_energy_pred": 100.61965675579268, - "activation_energy_ref": 102.21689525968395, - "activation_energy_abs_error": 1.5972385038912762, - "enthalpy_of_reaction_pred": 22.452506218774943, - "enthalpy_of_reaction_ref": 22.57348564916174, - "enthalpy_of_reaction_abs_error": 0.1209794303867966 - }, - "009192": { - "activation_energy_pred": 67.15483805857366, - "activation_energy_ref": 68.1751543119608, - "activation_energy_abs_error": 1.0203162533871364, - "enthalpy_of_reaction_pred": 34.61334208451444, - "enthalpy_of_reaction_ref": 37.82961691002129, - "enthalpy_of_reaction_abs_error": 3.2162748255068436 - }, - "006747": { - "activation_energy_pred": 70.37520755635342, - "activation_energy_ref": 73.38510894676438, - "activation_energy_abs_error": 3.0099013904109597, - "enthalpy_of_reaction_pred": 59.970936871221056, - "enthalpy_of_reaction_ref": 59.05671031156089, - "enthalpy_of_reaction_abs_error": 0.9142265596601646 - }, - "010622": { - "activation_energy_pred": 84.49528920048033, - "activation_energy_ref": 87.21219454851234, - "activation_energy_abs_error": 2.7169053480320144, - "enthalpy_of_reaction_pred": 53.1248366801301, - "enthalpy_of_reaction_ref": 51.847217330359854, - "enthalpy_of_reaction_abs_error": 1.277619349770248 - }, - "007695": { - "activation_energy_pred": 117.19442563946359, - "activation_energy_ref": 119.42754671128932, - "activation_energy_abs_error": 2.2331210718257353, - "enthalpy_of_reaction_pred": 26.055716845672578, - "enthalpy_of_reaction_ref": 25.879780800954904, - "enthalpy_of_reaction_abs_error": 0.1759360447176732 - }, - "003235": { - "activation_energy_pred": 115.39282032602932, - "activation_energy_ref": 125.4908006831538, - "activation_energy_abs_error": 10.09798035712447, - "enthalpy_of_reaction_pred": -6.170498198538553, - "enthalpy_of_reaction_ref": -6.0889437694859225, - "enthalpy_of_reaction_abs_error": 0.08155442905263044 - }, - "001562": { - "activation_energy_pred": 74.80040060752071, - "activation_energy_ref": 75.54963163874345, - "activation_energy_abs_error": 0.7492310312227346, - "enthalpy_of_reaction_pred": 11.316333375085378, - "enthalpy_of_reaction_ref": 11.48062746314099, - "enthalpy_of_reaction_abs_error": 0.16429408805561252 - }, - "004010": { - "activation_energy_pred": 69.04652363772038, - "activation_energy_ref": 70.90356854285346, - "activation_energy_abs_error": 1.8570449051330797, - "enthalpy_of_reaction_pred": -7.5329622168210335, - "enthalpy_of_reaction_ref": -7.19468746043276, - "enthalpy_of_reaction_abs_error": 0.3382747563882731 - }, - "000682": { - "activation_energy_pred": 88.66150148780434, - "activation_energy_ref": 89.88278918009019, - "activation_energy_abs_error": 1.2212876922858413, - "enthalpy_of_reaction_pred": 77.11996744855423, - "enthalpy_of_reaction_ref": 76.343320652697, - "enthalpy_of_reaction_abs_error": 0.7766467958572321 - }, - "001750": { - "activation_energy_pred": 109.00838149650372, - "activation_energy_ref": 112.10846290682093, - "activation_energy_abs_error": 3.100081410317216, - "enthalpy_of_reaction_pred": 59.05887418129714, - "enthalpy_of_reaction_ref": 53.79808441220666, - "enthalpy_of_reaction_abs_error": 5.260789769090479 - }, - "004222": { - "activation_energy_pred": 96.74620533187408, - "activation_energy_ref": 107.1779413681652, - "activation_energy_abs_error": 10.431736036291113, - "enthalpy_of_reaction_pred": 64.14840919178096, - "enthalpy_of_reaction_ref": 65.11928563192487, - "enthalpy_of_reaction_abs_error": 0.9708764401439112 - }, - "006575": { - "activation_energy_pred": 84.67544973181793, - "activation_energy_ref": 86.97242067725165, - "activation_energy_abs_error": 2.2969709454337135, - "enthalpy_of_reaction_pred": 49.22886518982705, - "enthalpy_of_reaction_ref": 46.892263899499085, - "enthalpy_of_reaction_abs_error": 2.3366012903279625 - }, - "010410": { - "activation_energy_pred": 92.85023384157103, - "activation_energy_ref": 94.04085210655467, - "activation_energy_abs_error": 1.190618264983641, - "enthalpy_of_reaction_pred": 13.624640182912117, - "enthalpy_of_reaction_ref": 14.929342097166227, - "enthalpy_of_reaction_abs_error": 1.3047019142541103 - }, - "003007": { - "activation_energy_pred": 55.26424298985512, - "activation_energy_ref": 55.78313638916006, - "activation_energy_abs_error": 0.5188933993049432, - "enthalpy_of_reaction_pred": 21.866984491905896, - "enthalpy_of_reaction_ref": 23.262756463052938, - "enthalpy_of_reaction_abs_error": 1.3957719711470418 - }, - "001334": { - "activation_energy_pred": 26.48359810761758, - "activation_energy_ref": 27.104881809587823, - "activation_energy_abs_error": 0.621283701970242, - "enthalpy_of_reaction_pred": -14.367802374705207, - "enthalpy_of_reaction_ref": -16.222120564780198, - "enthalpy_of_reaction_abs_error": 1.8543181900749914 - }, - "005794": { - "activation_energy_pred": 114.90863889802131, - "activation_energy_ref": 119.07652752523427, - "activation_energy_abs_error": 4.16788862721296, - "enthalpy_of_reaction_pred": 38.25033281103242, - "enthalpy_of_reaction_ref": 35.149558557372075, - "enthalpy_of_reaction_abs_error": 3.1007742536603473 - }, - "004646": { - "activation_energy_pred": 50.174707979371306, - "activation_energy_ref": 56.854077213589335, - "activation_energy_abs_error": 6.679369234218029, - "enthalpy_of_reaction_pred": 1.1935635201516561, - "enthalpy_of_reaction_ref": -6.591413553862367, - "enthalpy_of_reaction_abs_error": 7.784977074014023 - }, - "010074": { - "activation_energy_pred": 61.232060590642504, - "activation_energy_ref": 61.33854740145034, - "activation_energy_abs_error": 0.10648681080783717, - "enthalpy_of_reaction_pred": 38.937194836791605, - "enthalpy_of_reaction_ref": 38.142003727698466, - "enthalpy_of_reaction_abs_error": 0.795191109093139 - }, - "009965": { - "activation_energy_pred": 66.99719759367872, - "activation_energy_ref": 57.504653849377064, - "activation_energy_abs_error": 9.492543744301656, - "enthalpy_of_reaction_pred": 17.880932735919487, - "enthalpy_of_reaction_ref": 12.168111632025102, - "enthalpy_of_reaction_abs_error": 5.712821103894385 - }, - "006111": { - "activation_energy_pred": 79.9011956511822, - "activation_energy_ref": 80.69688396042329, - "activation_energy_abs_error": 0.7956883092410862, - "enthalpy_of_reaction_pred": 5.843957235454582, - "enthalpy_of_reaction_ref": 3.4986360856855754, - "enthalpy_of_reaction_abs_error": 2.3453211497690063 - }, - "010848": { - "activation_energy_pred": 43.64388871812844, - "activation_energy_ref": 40.72902759182034, - "activation_energy_abs_error": 2.9148611263080966, - "enthalpy_of_reaction_pred": 16.304528086649952, - "enthalpy_of_reaction_ref": 9.113535558746662, - "enthalpy_of_reaction_abs_error": 7.1909925279032905 - }, - "003463": { - "activation_energy_pred": 96.54352473412291, - "activation_energy_ref": 104.69800920819398, - "activation_energy_abs_error": 8.154484474071069, - "enthalpy_of_reaction_pred": 63.05618597051944, - "enthalpy_of_reaction_ref": 61.79028191714315, - "enthalpy_of_reaction_abs_error": 1.265904053376289 - }, - "009159": { - "activation_energy_pred": 76.3430251571408, - "activation_energy_ref": 77.81695418400341, - "activation_energy_abs_error": 1.4739290268626064, - "enthalpy_of_reaction_pred": 69.27172430188511, - "enthalpy_of_reaction_ref": 48.70429508003872, - "enthalpy_of_reaction_abs_error": 20.567429221846396 - }, - "010246": { - "activation_energy_pred": 61.096940192132024, - "activation_energy_ref": 62.92466582969064, - "activation_energy_abs_error": 1.8277256375586148, - "enthalpy_of_reaction_pred": 29.703967605368234, - "enthalpy_of_reaction_ref": 31.05205581500195, - "enthalpy_of_reaction_abs_error": 1.3480882096337155 - }, - "006323": { - "activation_energy_pred": 157.6629849926685, - "activation_energy_ref": 161.24738063351833, - "activation_energy_abs_error": 3.5843956408498343, - "enthalpy_of_reaction_pred": 142.3718598948326, - "enthalpy_of_reaction_ref": 144.60921107424656, - "enthalpy_of_reaction_abs_error": 2.237351179413963 - }, - "011394": { - "activation_energy_pred": 82.69368388701696, - "activation_energy_ref": 87.38659417146118, - "activation_energy_abs_error": 4.692910284444224, - "enthalpy_of_reaction_pred": -33.21709796661162, - "enthalpy_of_reaction_ref": -32.89553042736952, - "enthalpy_of_reaction_abs_error": 0.32156753924209625 - }, - "003651": { - "activation_energy_pred": 80.23899664747296, - "activation_energy_ref": 81.86818161839619, - "activation_energy_abs_error": 1.6291849709232338, - "enthalpy_of_reaction_pred": 28.76938484905986, - "enthalpy_of_reaction_ref": 28.784859399165725, - "enthalpy_of_reaction_abs_error": 0.015474550105864182 - }, - "002783": { - "activation_energy_pred": 73.10013559294748, - "activation_energy_ref": 74.22759905701969, - "activation_energy_abs_error": 1.127463464072207, - "enthalpy_of_reaction_pred": 42.11252420171513, - "enthalpy_of_reaction_ref": 44.9994207341515, - "enthalpy_of_reaction_abs_error": 2.886896532436367 - }, - "001106": { - "activation_energy_pred": 86.96123647326021, - "activation_energy_ref": 89.09903031491558, - "activation_energy_abs_error": 2.137793841655366, - "enthalpy_of_reaction_pred": 80.18269648140995, - "enthalpy_of_reaction_ref": 84.02726273663575, - "enthalpy_of_reaction_abs_error": 3.8445662552258 - }, - "004474": { - "activation_energy_pred": 51.72859256222728, - "activation_energy_ref": 54.78067272173939, - "activation_energy_abs_error": 3.0520801595121156, - "enthalpy_of_reaction_pred": 50.489988909248495, - "enthalpy_of_reaction_ref": 54.3683030034008, - "enthalpy_of_reaction_abs_error": 3.8783140941523015 - }, - "000212": { - "activation_energy_pred": 69.9585863276443, - "activation_energy_ref": 73.69772091484629, - "activation_energy_abs_error": 3.7391345872019883, - "enthalpy_of_reaction_pred": 60.16235743579455, - "enthalpy_of_reaction_ref": 63.020752210344654, - "enthalpy_of_reaction_abs_error": 2.8583947745501064 - }, - "005760": { - "activation_energy_pred": 88.5714212221501, - "activation_energy_ref": 91.49240582922357, - "activation_energy_abs_error": 2.9209846070734784, - "enthalpy_of_reaction_pred": 44.13933017934323, - "enthalpy_of_reaction_ref": 43.515355360199464, - "enthalpy_of_reaction_abs_error": 0.6239748191437684 - }, - "007037": { - "activation_energy_pred": 132.30539020596188, - "activation_energy_ref": 132.86972240830073, - "activation_energy_abs_error": 0.5643322023388464, - "enthalpy_of_reaction_pred": 70.19504702501581, - "enthalpy_of_reaction_ref": 67.46862974928808, - "enthalpy_of_reaction_abs_error": 2.7264172757277265 - }, - "010080": { - "activation_energy_pred": 86.52209517810843, - "activation_energy_ref": 87.19895899362746, - "activation_energy_abs_error": 0.6768638155190274, - "enthalpy_of_reaction_pred": 4.278812619420933, - "enthalpy_of_reaction_ref": 5.987078277714318, - "enthalpy_of_reaction_abs_error": 1.708265658293385 - }, - "008843": { - "activation_energy_pred": 64.88031135036726, - "activation_energy_ref": 67.69934144287254, - "activation_energy_abs_error": 2.8190300925052725, - "enthalpy_of_reaction_pred": -7.63430251571117, - "enthalpy_of_reaction_ref": -6.559780614159536, - "enthalpy_of_reaction_abs_error": 1.074521901551634 - }, - "009991": { - "activation_energy_pred": 67.35751865635393, - "activation_energy_ref": 72.71789126234944, - "activation_energy_abs_error": 5.360372605995508, - "enthalpy_of_reaction_pred": 26.280917509866413, - "enthalpy_of_reaction_ref": 27.74694100851775, - "enthalpy_of_reaction_abs_error": 1.4660234986513387 - }, - "011152": { - "activation_energy_pred": 82.35588289075531, - "activation_energy_ref": 84.9512625594798, - "activation_energy_abs_error": 2.5953796687244903, - "enthalpy_of_reaction_pred": 52.29159422265366, - "enthalpy_of_reaction_ref": 51.335851470095804, - "enthalpy_of_reaction_abs_error": 0.9557427525578532 - }, - "003497": { - "activation_energy_pred": 78.66259199820342, - "activation_energy_ref": 80.35988722601905, - "activation_energy_abs_error": 1.69729522781563, - "enthalpy_of_reaction_pred": 51.796152761467965, - "enthalpy_of_reaction_ref": 56.79704877815675, - "enthalpy_of_reaction_abs_error": 5.000896016688785 - }, - "002545": { - "activation_energy_pred": 115.05501932976767, - "activation_energy_ref": 117.4595595402061, - "activation_energy_abs_error": 2.4045402104384266, - "enthalpy_of_reaction_pred": 48.03530166967539, - "enthalpy_of_reaction_ref": 47.693993945082184, - "enthalpy_of_reaction_abs_error": 0.34130772459320724 - }, - "007205": { - "activation_energy_pred": 45.040132836060366, - "activation_energy_ref": 43.40534686660976, - "activation_energy_abs_error": 1.6347859694506042, - "enthalpy_of_reaction_pred": 25.29003458743682, - "enthalpy_of_reaction_ref": 19.892728251114022, - "enthalpy_of_reaction_abs_error": 5.397306336322799 - }, - "011360": { - "activation_energy_pred": 110.91132710882812, - "activation_energy_ref": 113.63289163392619, - "activation_energy_abs_error": 2.7215645250980742, - "enthalpy_of_reaction_pred": 1.3061638522485737, - "enthalpy_of_reaction_ref": 1.8712826308619697, - "enthalpy_of_reaction_abs_error": 0.565118778613396 - }, - "002777": { - "activation_energy_pred": 94.73065938748186, - "activation_energy_ref": 95.96144010033458, - "activation_energy_abs_error": 1.2307807128527202, - "enthalpy_of_reaction_pred": 26.56241834006505, - "enthalpy_of_reaction_ref": 24.80874158302322, - "enthalpy_of_reaction_abs_error": 1.7536767570418306 - }, - "000020": { - "activation_energy_pred": 103.20946439387626, - "activation_energy_ref": 107.17234028156963, - "activation_energy_abs_error": 3.9628758876933716, - "enthalpy_of_reaction_pred": 85.98161358406651, - "enthalpy_of_reaction_ref": 81.75574278071872, - "enthalpy_of_reaction_abs_error": 4.225870803347789 - }, - "005552": { - "activation_energy_pred": 83.39180594601203, - "activation_energy_ref": 92.75817716860911, - "activation_energy_abs_error": 9.366371222597081, - "enthalpy_of_reaction_pred": 42.247644600254716, - "enthalpy_of_reaction_ref": 45.30246801493922, - "enthalpy_of_reaction_abs_error": 3.054823414684506 - }, - "004480": { - "activation_energy_pred": 98.8180514423293, - "activation_energy_ref": 98.96203975591925, - "activation_energy_abs_error": 0.14398831358994357, - "enthalpy_of_reaction_pred": 87.05131673891447, - "enthalpy_of_reaction_ref": 87.59039574972121, - "enthalpy_of_reaction_abs_error": 0.5390790108067449 - }, - "011704": { - "activation_energy_pred": 70.49906792165712, - "activation_energy_ref": 72.96315138603677, - "activation_energy_abs_error": 2.464083464379655, - "enthalpy_of_reaction_pred": -7.893283279525349, - "enthalpy_of_reaction_ref": -6.419907941744896, - "enthalpy_of_reaction_abs_error": 1.4733753377804533 - }, - "007661": { - "activation_energy_pred": 103.97514665208291, - "activation_energy_ref": 107.30764794818242, - "activation_energy_abs_error": 3.332501296099508, - "enthalpy_of_reaction_pred": 1.3962441179319285, - "enthalpy_of_reaction_ref": 2.2484138657164294, - "enthalpy_of_reaction_abs_error": 0.8521697477845009 - }, - "002313": { - "activation_energy_pred": 72.8411548291333, - "activation_energy_ref": 76.42713765482767, - "activation_energy_abs_error": 3.585982825694373, - "enthalpy_of_reaction_pred": 1.6101847488898784, - "enthalpy_of_reaction_ref": 3.9077732517616823, - "enthalpy_of_reaction_abs_error": 2.297588502871804 - }, - "008629": { - "activation_energy_pred": 106.63251448937808, - "activation_energy_ref": 104.65980599354953, - "activation_energy_abs_error": 1.972708495828556, - "enthalpy_of_reaction_pred": 54.09319953611703, - "enthalpy_of_reaction_ref": 54.11425021730247, - "enthalpy_of_reaction_abs_error": 0.021050681185442954 - }, - "000444": { - "activation_energy_pred": 82.44596315640956, - "activation_energy_ref": 84.12216274798266, - "activation_energy_abs_error": 1.676199591573095, - "enthalpy_of_reaction_pred": 65.87119427273865, - "enthalpy_of_reaction_ref": 67.12166452532983, - "enthalpy_of_reaction_abs_error": 1.2504702525911853 - }, - "001596": { - "activation_energy_pred": 60.33125793392537, - "activation_energy_ref": 59.75034388486529, - "activation_energy_abs_error": 0.5809140490600839, - "enthalpy_of_reaction_pred": 25.537755318073323, - "enthalpy_of_reaction_ref": 21.090115869563306, - "enthalpy_of_reaction_abs_error": 4.447639448510017 - }, - "005136": { - "activation_energy_pred": 74.4400795448455, - "activation_energy_ref": 78.53417483350495, - "activation_energy_abs_error": 4.094095288659446, - "enthalpy_of_reaction_pred": 21.754384159838082, - "enthalpy_of_reaction_ref": 22.40487781300908, - "enthalpy_of_reaction_abs_error": 0.6504936531709973 - }, - "000676": { - "activation_energy_pred": 69.64330539776711, - "activation_energy_ref": 72.10270182983368, - "activation_energy_abs_error": 2.459396432066569, - "enthalpy_of_reaction_pred": 11.845554935891414, - "enthalpy_of_reaction_ref": 12.86174294623197, - "enthalpy_of_reaction_abs_error": 1.0161880103405565 - }, - "005304": { - "activation_energy_pred": 64.92535148319439, - "activation_energy_ref": 67.6181501284882, - "activation_energy_abs_error": 2.6927986452938057, - "enthalpy_of_reaction_pred": 61.99774284884916, - "enthalpy_of_reaction_ref": 62.74024425324751, - "enthalpy_of_reaction_abs_error": 0.7425014043983538 - }, - "011536": { - "activation_energy_pred": 81.21861953666667, - "activation_energy_ref": 82.12346708410769, - "activation_energy_abs_error": 0.9048475474410225, - "enthalpy_of_reaction_pred": 66.49049609925714, - "enthalpy_of_reaction_ref": 67.80195982044097, - "enthalpy_of_reaction_abs_error": 1.3114637211838271 - }, - "006581": { - "activation_energy_pred": 64.27226955708466, - "activation_energy_ref": 66.13592586733284, - "activation_energy_abs_error": 1.8636563102481887, - "enthalpy_of_reaction_pred": -2.972648767172359, - "enthalpy_of_reaction_ref": -1.601869417441776, - "enthalpy_of_reaction_abs_error": 1.370779349730583 - }, - "007453": { - "activation_energy_pred": 79.38323412358295, - "activation_energy_ref": 79.35813603288261, - "activation_energy_abs_error": 0.025098090700339526, - "enthalpy_of_reaction_pred": 71.4336506780237, - "enthalpy_of_reaction_ref": 68.76950898743235, - "enthalpy_of_reaction_abs_error": 2.66414169059135 - }, - "002121": { - "activation_energy_pred": 90.66578739901888, - "activation_energy_ref": 91.457559350878, - "activation_energy_abs_error": 0.7917719518591184, - "enthalpy_of_reaction_pred": 61.051900059275795, - "enthalpy_of_reaction_ref": 64.41784991987515, - "enthalpy_of_reaction_abs_error": 3.3659498605993576 - }, - "002181": { - "activation_energy_pred": 89.06686268333578, - "activation_energy_ref": 90.48024500726024, - "activation_energy_abs_error": 1.413382323924452, - "enthalpy_of_reaction_pred": 101.12635825018515, - "enthalpy_of_reaction_ref": 79.65127795151784, - "enthalpy_of_reaction_abs_error": 21.475080298667308 - }, - "009569": { - "activation_energy_pred": 72.13177273698966, - "activation_energy_ref": 77.85173872718588, - "activation_energy_abs_error": 5.719965990196215, - "enthalpy_of_reaction_pred": 61.4797813212499, - "enthalpy_of_reaction_ref": 61.78227703011362, - "enthalpy_of_reaction_abs_error": 0.3024957088637166 - }, - "003053": { - "activation_energy_pred": 73.37037638996844, - "activation_energy_ref": 76.79534206571407, - "activation_energy_abs_error": 3.424965675745625, - "enthalpy_of_reaction_pred": -6.395698862703284, - "enthalpy_of_reaction_ref": -5.643809711968061, - "enthalpy_of_reaction_abs_error": 0.7518891507352237 - }, - "006521": { - "activation_energy_pred": 58.93501381599344, - "activation_energy_ref": 58.958691578300204, - "activation_energy_abs_error": 0.023677762306760997, - "enthalpy_of_reaction_pred": 47.2921394778823, - "enthalpy_of_reaction_ref": 45.94078719484969, - "enthalpy_of_reaction_abs_error": 1.351352283032611 - }, - "011596": { - "activation_energy_pred": 116.18102265064954, - "activation_energy_ref": 122.28442103747511, - "activation_energy_abs_error": 6.103398386825575, - "enthalpy_of_reaction_pred": 25.988156646402786, - "enthalpy_of_reaction_ref": 25.16719299100805, - "enthalpy_of_reaction_abs_error": 0.8209636553947348 - }, - "010444": { - "activation_energy_pred": 89.53978407810791, - "activation_energy_ref": 91.29636867641238, - "activation_energy_abs_error": 1.756584598304471, - "enthalpy_of_reaction_pred": 80.05883611610625, - "enthalpy_of_reaction_ref": 75.4853209561843, - "enthalpy_of_reaction_abs_error": 4.5735151599219535 - }, - "004276": { - "activation_energy_pred": 118.01640806370415, - "activation_energy_ref": 120.1823348456237, - "activation_energy_abs_error": 2.165926781919552, - "enthalpy_of_reaction_pred": 46.54897728606011, - "enthalpy_of_reaction_ref": 47.943979152158136, - "enthalpy_of_reaction_abs_error": 1.3950018660980277 - }, - "001704": { - "activation_energy_pred": 97.57944778936508, - "activation_energy_ref": 99.08215617178939, - "activation_energy_abs_error": 1.5027083824243164, - "enthalpy_of_reaction_pred": 89.37088357997709, - "enthalpy_of_reaction_ref": 87.80224394441757, - "enthalpy_of_reaction_abs_error": 1.5686396355595207 - }, - "004044": { - "activation_energy_pred": 46.6165374853299, - "activation_energy_ref": 46.70132099391776, - "activation_energy_abs_error": 0.08478350858786143, - "enthalpy_of_reaction_pred": 21.979584824002814, - "enthalpy_of_reaction_ref": 22.804230224282946, - "enthalpy_of_reaction_abs_error": 0.8246454002801329 - }, - "005196": { - "activation_energy_pred": 66.98593756044284, - "activation_energy_ref": 68.5729971237015, - "activation_energy_abs_error": 1.5870595632586628, - "enthalpy_of_reaction_pred": 11.541534039235557, - "enthalpy_of_reaction_ref": 13.120293218074949, - "enthalpy_of_reaction_abs_error": 1.578759178839391 - }, - "004878": { - "activation_energy_pred": 124.34454672719585, - "activation_energy_ref": 129.15438528361847, - "activation_energy_abs_error": 4.809838556422619, - "enthalpy_of_reaction_pred": 43.598848585330416, - "enthalpy_of_reaction_ref": 47.46393768512644, - "enthalpy_of_reaction_abs_error": 3.865089099796023 - }, - "001536": { - "activation_energy_pred": 94.39285839120566, - "activation_energy_ref": 97.06540191540262, - "activation_energy_abs_error": 2.6725435241969535, - "enthalpy_of_reaction_pred": 86.9387164068321, - "enthalpy_of_reaction_ref": 88.14138305881352, - "enthalpy_of_reaction_abs_error": 1.202666651981417 - }, - "003261": { - "activation_energy_pred": 118.51184952491894, - "activation_energy_ref": 121.13610992915346, - "activation_energy_abs_error": 2.6242604042345192, - "enthalpy_of_reaction_pred": 72.62721419817535, - "enthalpy_of_reaction_ref": 73.59540763235418, - "enthalpy_of_reaction_abs_error": 0.9681934341788292 - }, - "008689": { - "activation_energy_pred": 116.99174504171242, - "activation_energy_ref": 118.96676696062787, - "activation_energy_abs_error": 1.975021918915445, - "enthalpy_of_reaction_pred": 98.4577303796541, - "enthalpy_of_reaction_ref": 99.5520072618674, - "enthalpy_of_reaction_abs_error": 1.0942768822133075 - }, - "006713": { - "activation_energy_pred": 64.76771101827035, - "activation_energy_ref": 65.23412990159704, - "activation_energy_abs_error": 0.46641888332669623, - "enthalpy_of_reaction_pred": 61.232060590642504, - "enthalpy_of_reaction_ref": 60.75509262783453, - "enthalpy_of_reaction_abs_error": 0.4769679628079757 - }, - "010676": { - "activation_energy_pred": 77.24382781388704, - "activation_energy_ref": 75.19190594545216, - "activation_energy_abs_error": 2.0519218684348743, - "enthalpy_of_reaction_pred": 44.004209780861856, - "enthalpy_of_reaction_ref": 45.54569758076104, - "enthalpy_of_reaction_abs_error": 1.541487799899187 - }, - "004420": { - "activation_energy_pred": 77.6942291422456, - "activation_energy_ref": 79.41873976614443, - "activation_energy_abs_error": 1.7245106238988228, - "enthalpy_of_reaction_pred": 25.807996115094284, - "enthalpy_of_reaction_ref": 26.25623953389004, - "enthalpy_of_reaction_abs_error": 0.44824341879575513 - }, - "001152": { - "activation_energy_pred": 86.80359600830707, - "activation_energy_ref": 88.38454353585257, - "activation_energy_abs_error": 1.5809475275455043, - "enthalpy_of_reaction_pred": 2.1506663429026958, - "enthalpy_of_reaction_ref": 2.6503661741444375, - "enthalpy_of_reaction_abs_error": 0.4996998312417418 - }, - "000080": { - "activation_energy_pred": 113.17459378382773, - "activation_energy_ref": 109.75952165049966, - "activation_energy_abs_error": 3.415072133328067, - "enthalpy_of_reaction_pred": 46.841738149523735, - "enthalpy_of_reaction_ref": 46.79385962442029, - "enthalpy_of_reaction_abs_error": 0.04787852510344237 - }, - "003605": { - "activation_energy_pred": 122.20514041749993, - "activation_energy_ref": 129.31350743593066, - "activation_energy_abs_error": 7.108367018430727, - "enthalpy_of_reaction_pred": 80.53175751090748, - "enthalpy_of_reaction_ref": 69.88860218890477, - "enthalpy_of_reaction_abs_error": 10.643155322002713 - }, - "010212": { - "activation_energy_pred": 83.93228754002484, - "activation_energy_ref": 85.91793603706174, - "activation_energy_abs_error": 1.985648497036891, - "enthalpy_of_reaction_pred": 53.66531827417202, - "enthalpy_of_reaction_ref": 54.708994199638255, - "enthalpy_of_reaction_abs_error": 1.043675925466232 - }, - "006377": { - "activation_energy_pred": 108.41159973642789, - "activation_energy_ref": 111.13729884612258, - "activation_energy_abs_error": 2.7256991096946876, - "enthalpy_of_reaction_pred": 83.54944641090697, - "enthalpy_of_reaction_ref": 45.92706808116054, - "enthalpy_of_reaction_abs_error": 37.622378329746425 - }, - "003437": { - "activation_energy_pred": 46.3688167547225, - "activation_energy_ref": 46.580136494216276, - "activation_energy_abs_error": 0.21131973949377425, - "enthalpy_of_reaction_pred": 13.095418622076977, - "enthalpy_of_reaction_ref": 14.492635742586572, - "enthalpy_of_reaction_abs_error": 1.3972171205095947 - }, - "006979": { - "activation_energy_pred": 100.14673536102055, - "activation_energy_ref": 100.6517242892005, - "activation_energy_abs_error": 0.5049889281799551, - "enthalpy_of_reaction_pred": 36.45998753080494, - "enthalpy_of_reaction_ref": 36.309063994995086, - "enthalpy_of_reaction_abs_error": 0.15092353580985218 - }, - "010020": { - "activation_energy_pred": 78.91031272881082, - "activation_energy_ref": 80.93515425632359, - "activation_energy_abs_error": 2.0248415275127627, - "enthalpy_of_reaction_pred": 2.252006641792832, - "enthalpy_of_reaction_ref": 2.2491739679535385, - "enthalpy_of_reaction_abs_error": 0.0028326738392934203 - }, - "007097": { - "activation_energy_pred": 44.79241210545297, - "activation_energy_ref": 43.961720779538155, - "activation_energy_abs_error": 0.8306913259148132, - "enthalpy_of_reaction_pred": -3.9635316895728465, - "enthalpy_of_reaction_ref": -3.836387964867754, - "enthalpy_of_reaction_abs_error": 0.1271437247050926 - }, - "006145": { - "activation_energy_pred": 108.23143920509028, - "activation_energy_ref": 112.79074251235579, - "activation_energy_abs_error": 4.559303307265509, - "enthalpy_of_reaction_pred": 18.624094927712576, - "enthalpy_of_reaction_ref": 19.99217776869773, - "enthalpy_of_reaction_abs_error": 1.3680828409851529 - }, - "009931": { - "activation_energy_pred": 121.72095898946282, - "activation_energy_ref": 123.14412373190862, - "activation_energy_abs_error": 1.423164742445806, - "enthalpy_of_reaction_pred": 3.4005300291173626, - "enthalpy_of_reaction_ref": 4.0295960540825035, - "enthalpy_of_reaction_abs_error": 0.629066024965141 - }, - "004612": { - "activation_energy_pred": 28.00370259085321, - "activation_energy_ref": 28.312924475758336, - "activation_energy_abs_error": 0.3092218849051278, - "enthalpy_of_reaction_pred": 14.345282308291644, - "enthalpy_of_reaction_ref": 14.878318362432765, - "enthalpy_of_reaction_abs_error": 0.533036054141121 - }, - "001360": { - "activation_energy_pred": 105.22501033826848, - "activation_energy_ref": 107.4269596459053, - "activation_energy_abs_error": 2.2019493076368235, - "enthalpy_of_reaction_pred": 76.5907458877191, - "enthalpy_of_reaction_ref": 77.33179148682393, - "enthalpy_of_reaction_abs_error": 0.7410455991048366 - }, - "005506": { - "activation_energy_pred": 102.73654299907503, - "activation_energy_ref": 109.40346086525824, - "activation_energy_abs_error": 6.666917866183212, - "enthalpy_of_reaction_pred": 73.92211801718804, - "enthalpy_of_reaction_ref": 73.24143827342778, - "enthalpy_of_reaction_abs_error": 0.6806797437602654 - }, - "000848": { - "activation_energy_pred": 119.81801337716752, - "activation_energy_ref": 121.46907861760701, - "activation_energy_abs_error": 1.6510652404394932, - "enthalpy_of_reaction_pred": 87.10761690497748, - "enthalpy_of_reaction_ref": 90.42551808827557, - "enthalpy_of_reaction_abs_error": 3.3179011832980905 - }, - "000074": { - "activation_energy_pred": 97.1065263945784, - "activation_energy_ref": 98.5402067558316, - "activation_energy_abs_error": 1.4336803612532094, - "enthalpy_of_reaction_pred": 21.1913824993826, - "enthalpy_of_reaction_ref": 22.590596827940317, - "enthalpy_of_reaction_abs_error": 1.3992143285577185 - }, - "008219": { - "activation_energy_pred": 115.50542065809714, - "activation_energy_ref": 124.22948748461204, - "activation_energy_abs_error": 8.7240668265149, - "enthalpy_of_reaction_pred": 52.0213534256618, - "enthalpy_of_reaction_ref": 57.302093547565164, - "enthalpy_of_reaction_abs_error": 5.280740121903364 - }, - "002723": { - "activation_energy_pred": 47.62994047414395, - "activation_energy_ref": 51.14973461421323, - "activation_energy_abs_error": 3.51979414006928, - "enthalpy_of_reaction_pred": 16.05680735607166, - "enthalpy_of_reaction_ref": 18.19078569719568, - "enthalpy_of_reaction_abs_error": 2.1339783411240205 - }, - "007251": { - "activation_energy_pred": 59.90337667198037, - "activation_energy_ref": 60.229554780351464, - "activation_energy_abs_error": 0.32617810837109573, - "enthalpy_of_reaction_pred": 14.773163570236648, - "enthalpy_of_reaction_ref": 12.444572968874127, - "enthalpy_of_reaction_abs_error": 2.328590601362521 - }, - "011334": { - "activation_energy_pred": 109.61642328978633, - "activation_energy_ref": 112.69855064357398, - "activation_energy_abs_error": 3.082127353787655, - "enthalpy_of_reaction_pred": 47.843881105131004, - "enthalpy_of_reaction_ref": 47.63104677776573, - "enthalpy_of_reaction_abs_error": 0.21283432736527175 - }, - "006383": { - "activation_energy_pred": 70.19504702504491, - "activation_energy_ref": 74.37813298942638, - "activation_energy_abs_error": 4.183085964381462, - "enthalpy_of_reaction_pred": 32.90181703676353, - "enthalpy_of_reaction_ref": 36.44907402922399, - "enthalpy_of_reaction_abs_error": 3.5472569924604613 - }, - "002511": { - "activation_energy_pred": 88.95426235123887, - "activation_energy_ref": 90.23041761881905, - "activation_energy_abs_error": 1.2761552675801795, - "enthalpy_of_reaction_pred": 81.15105933739687, - "enthalpy_of_reaction_ref": 77.63413589427364, - "enthalpy_of_reaction_abs_error": 3.5169234431232326 - }, - "008817": { - "activation_energy_pred": 96.04808327293722, - "activation_energy_ref": 99.21163628369686, - "activation_energy_abs_error": 3.1635530107596423, - "enthalpy_of_reaction_pred": 33.17205783378449, - "enthalpy_of_reaction_ref": 33.58790352239157, - "enthalpy_of_reaction_abs_error": 0.41584568860707805 - }, - "007063": { - "activation_energy_pred": 91.2062689930317, - "activation_energy_ref": 93.48168972987332, - "activation_energy_abs_error": 2.2754207368416246, - "enthalpy_of_reaction_pred": 76.99610708325054, - "enthalpy_of_reaction_ref": 78.73443267759285, - "enthalpy_of_reaction_abs_error": 1.7383255943423137 - }, - "011106": { - "activation_energy_pred": 72.51461386607843, - "activation_energy_ref": 75.81880865761195, - "activation_energy_abs_error": 3.3041947915335186, - "enthalpy_of_reaction_pred": -14.412842507532332, - "enthalpy_of_reaction_ref": -9.192985471570864, - "enthalpy_of_reaction_abs_error": 5.219857035961468 - }, - "005734": { - "activation_energy_pred": 75.39718236759654, - "activation_energy_ref": 78.2588298986957, - "activation_energy_abs_error": 2.861647531099152, - "enthalpy_of_reaction_pred": 72.965015194437, - "enthalpy_of_reaction_ref": 72.7143130779441, - "enthalpy_of_reaction_abs_error": 0.25070211649290286 - }, - "001394": { - "activation_energy_pred": 67.18861815822311, - "activation_energy_ref": 68.59425946572446, - "activation_energy_abs_error": 1.4056413075013552, - "enthalpy_of_reaction_pred": 9.165667032153578, - "enthalpy_of_reaction_ref": 8.651050488348119, - "enthalpy_of_reaction_abs_error": 0.5146165438054595 - }, - "000246": { - "activation_energy_pred": 113.51239478011848, - "activation_energy_ref": 114.14856352683273, - "activation_energy_abs_error": 0.6361687467142474, - "enthalpy_of_reaction_pred": 37.66481108419248, - "enthalpy_of_reaction_ref": 35.3073507034278, - "enthalpy_of_reaction_abs_error": 2.357460380764678 - }, - "002175": { - "activation_energy_pred": 95.12476054977742, - "activation_energy_ref": 99.19394177215872, - "activation_energy_abs_error": 4.069181222381303, - "enthalpy_of_reaction_pred": 4.695433848159155, - "enthalpy_of_reaction_ref": 4.885140306199901, - "enthalpy_of_reaction_abs_error": 0.18970645804074593 - }, - "002949": { - "activation_energy_pred": 75.63364306496806, - "activation_energy_ref": 78.39403295953525, - "activation_energy_abs_error": 2.760389894567197, - "enthalpy_of_reaction_pred": -1.790345280256588, - "enthalpy_of_reaction_ref": -0.9184264721698128, - "enthalpy_of_reaction_abs_error": 0.8719188080867752 - }, - "011562": { - "activation_energy_pred": 86.6572155765898, - "activation_energy_ref": 91.31719270301983, - "activation_energy_abs_error": 4.659977126430022, - "enthalpy_of_reaction_pred": -5.607496538083069, - "enthalpy_of_reaction_ref": -8.427698853134643, - "enthalpy_of_reaction_abs_error": 2.8202023150515743 - }, - "007407": { - "activation_energy_pred": 95.259880948317, - "activation_energy_ref": 97.61130470363423, - "activation_energy_abs_error": 2.351423755317228, - "enthalpy_of_reaction_pred": 15.336165230692131, - "enthalpy_of_reaction_ref": 13.561509985127486, - "enthalpy_of_reaction_abs_error": 1.7746552455646452 - }, - "004282": { - "activation_energy_pred": 98.7617512763245, - "activation_energy_ref": 99.77581252364325, - "activation_energy_abs_error": 1.0140612473187502, - "enthalpy_of_reaction_pred": 96.07060333935078, - "enthalpy_of_reaction_ref": 96.57518732789322, - "enthalpy_of_reaction_abs_error": 0.5045839885424357 - }, - "005350": { - "activation_energy_pred": 67.16609809178044, - "activation_energy_ref": 67.90895677069784, - "activation_energy_abs_error": 0.7428586789174005, - "enthalpy_of_reaction_pred": 21.88950455831946, - "enthalpy_of_reaction_ref": 19.297489289281657, - "enthalpy_of_reaction_abs_error": 2.5920152690378018 - }, - "000622": { - "activation_energy_pred": 49.960767348413356, - "activation_energy_ref": 51.48145951615879, - "activation_energy_abs_error": 1.5206921677454375, - "enthalpy_of_reaction_pred": 8.917946301517077, - "enthalpy_of_reaction_ref": 9.263387074664934, - "enthalpy_of_reaction_abs_error": 0.3454407731478568 - }, - "005162": { - "activation_energy_pred": 55.28676305626868, - "activation_energy_ref": 56.2384080500633, - "activation_energy_abs_error": 0.9516449937946163, - "enthalpy_of_reaction_pred": 19.367257119505666, - "enthalpy_of_reaction_ref": 19.695557941653533, - "enthalpy_of_reaction_abs_error": 0.3283008221478667 - }, - "000410": { - "activation_energy_pred": 66.64813656418119, - "activation_energy_ref": 70.20846189116128, - "activation_energy_abs_error": 3.5603253269800916, - "enthalpy_of_reaction_pred": 19.907738713547587, - "enthalpy_of_reaction_ref": 23.915597466635518, - "enthalpy_of_reaction_abs_error": 4.00785875308793 - }, - "002347": { - "activation_energy_pred": 73.19021585860173, - "activation_energy_ref": 66.69619962602155, - "activation_energy_abs_error": 6.494016232580179, - "enthalpy_of_reaction_pred": 29.906648203148507, - "enthalpy_of_reaction_ref": 28.474188568798127, - "enthalpy_of_reaction_abs_error": 1.43245963435038 - }, - "003295": { - "activation_energy_pred": 82.01808189449366, - "activation_energy_ref": 84.36035297365743, - "activation_energy_abs_error": 2.3422710791637655, - "enthalpy_of_reaction_pred": 40.918960681563476, - "enthalpy_of_reaction_ref": 45.04973914823495, - "enthalpy_of_reaction_abs_error": 4.130778466671472 - }, - "011750": { - "activation_energy_pred": 88.54890115573653, - "activation_energy_ref": 87.06136894971132, - "activation_energy_abs_error": 1.4875322060252074, - "enthalpy_of_reaction_pred": 68.14572098097415, - "enthalpy_of_reaction_ref": 68.92210159022943, - "enthalpy_of_reaction_abs_error": 0.7763806092552841 - }, - "007635": { - "activation_energy_pred": 70.98324934966513, - "activation_energy_ref": 72.80916941462783, - "activation_energy_abs_error": 1.8259200649627019, - "enthalpy_of_reaction_pred": 50.084627713717055, - "enthalpy_of_reaction_ref": 51.93548513157293, - "enthalpy_of_reaction_abs_error": 1.8508574178558774 - }, - "010682": { - "activation_energy_pred": 92.78267364230123, - "activation_energy_ref": 91.8876198156504, - "activation_energy_abs_error": 0.8950538266508374, - "enthalpy_of_reaction_pred": 33.825139759865124, - "enthalpy_of_reaction_ref": 32.926212564721936, - "enthalpy_of_reaction_abs_error": 0.8989271951431874 - }, - "003408": { - "activation_energy_pred": 98.67167101064115, - "activation_energy_ref": 100.02553568276926, - "activation_energy_abs_error": 1.3538646721281111, - "enthalpy_of_reaction_pred": 88.76284178669448, - "enthalpy_of_reaction_ref": 88.46620974934194, - "enthalpy_of_reaction_abs_error": 0.29663203735253774 - }, - "010823": { - "activation_energy_pred": 123.98422566452064, - "activation_energy_ref": 126.04189510806464, - "activation_energy_abs_error": 2.0576694435440004, - "enthalpy_of_reaction_pred": 31.06643162367982, - "enthalpy_of_reaction_ref": 28.449524058843963, - "enthalpy_of_reaction_abs_error": 2.6169075648358557 - }, - "007894": { - "activation_energy_pred": 109.17728199466364, - "activation_energy_ref": 111.46032897711848, - "activation_energy_abs_error": 2.2830469824548345, - "enthalpy_of_reaction_pred": 76.8384666183556, - "enthalpy_of_reaction_ref": 74.70340646675322, - "enthalpy_of_reaction_abs_error": 2.1350601516023744 - }, - "006946": { - "activation_energy_pred": 75.64490309817484, - "activation_energy_ref": 66.77163504718919, - "activation_energy_abs_error": 8.873268050985644, - "enthalpy_of_reaction_pred": 32.78921670463751, - "enthalpy_of_reaction_ref": 34.30743572846404, - "enthalpy_of_reaction_abs_error": 1.518219023826532 - }, - "009132": { - "activation_energy_pred": 91.28508922550827, - "activation_energy_ref": 94.74247305936296, - "activation_energy_abs_error": 3.457383833854692, - "enthalpy_of_reaction_pred": -11.350113474676618, - "enthalpy_of_reaction_ref": -9.101000178954564, - "enthalpy_of_reaction_abs_error": 2.2491132957220543 - }, - "009300": { - "activation_energy_pred": 51.706072495813714, - "activation_energy_ref": 52.5243202339625, - "activation_energy_abs_error": 0.8182477381487843, - "enthalpy_of_reaction_pred": 23.82623027029331, - "enthalpy_of_reaction_ref": 28.33254839052097, - "enthalpy_of_reaction_abs_error": 4.506318120227661 - }, - "006348": { - "activation_energy_pred": 95.30492108111503, - "activation_energy_ref": 96.94518503529252, - "activation_energy_abs_error": 1.6402639541774988, - "enthalpy_of_reaction_pred": 79.83363545194152, - "enthalpy_of_reaction_ref": 82.70172488712706, - "enthalpy_of_reaction_abs_error": 2.8680894351855386 - }, - "001951": { - "activation_energy_pred": 102.55638246773742, - "activation_energy_ref": 103.22359405114548, - "activation_energy_abs_error": 0.6672115834080614, - "enthalpy_of_reaction_pred": 61.2996207899123, - "enthalpy_of_reaction_ref": 47.64209163436317, - "enthalpy_of_reaction_abs_error": 13.657529155549128 - }, - "000883": { - "activation_energy_pred": 83.86472734078416, - "activation_energy_ref": 85.90482654891093, - "activation_energy_abs_error": 2.040099208126776, - "enthalpy_of_reaction_pred": 43.15970729017863, - "enthalpy_of_reaction_ref": 43.577645148616284, - "enthalpy_of_reaction_abs_error": 0.41793785843765363 - }, - "009764": { - "activation_energy_pred": 71.72641154145822, - "activation_energy_ref": 76.72782593936427, - "activation_energy_abs_error": 5.001414397906046, - "enthalpy_of_reaction_pred": 31.663213383755647, - "enthalpy_of_reaction_ref": 32.10843308639596, - "enthalpy_of_reaction_abs_error": 0.4452197026403155 - }, - "010649": { - "activation_energy_pred": 109.60516325657954, - "activation_energy_ref": 112.4941542490269, - "activation_energy_abs_error": 2.8889909924473614, - "enthalpy_of_reaction_pred": 81.13979930419009, - "enthalpy_of_reaction_ref": 77.30833129293751, - "enthalpy_of_reaction_abs_error": 3.831468011252582 - }, - "004847": { - "activation_energy_pred": 88.06471972772852, - "activation_energy_ref": 88.24186595896026, - "activation_energy_abs_error": 0.17714623123174533, - "enthalpy_of_reaction_pred": 10.865932046697708, - "enthalpy_of_reaction_ref": 9.471980754344258, - "enthalpy_of_reaction_abs_error": 1.3939512923534494 - }, - "005995": { - "activation_energy_pred": 49.92698724879301, - "activation_energy_ref": 50.30123917578021, - "activation_energy_abs_error": 0.3742519269871991, - "enthalpy_of_reaction_pred": 22.621406716905767, - "enthalpy_of_reaction_ref": 19.615279465389904, - "enthalpy_of_reaction_abs_error": 3.0061272515158635 - }, - "001509": { - "activation_energy_pred": 120.47109530327725, - "activation_energy_ref": 125.36370592290768, - "activation_energy_abs_error": 4.892610619630432, - "enthalpy_of_reaction_pred": 62.24546357942745, - "enthalpy_of_reaction_ref": 63.0475174964522, - "enthalpy_of_reaction_abs_error": 0.8020539170247503 - }, - "004249": { - "activation_energy_pred": 54.49856073164847, - "activation_energy_ref": 57.735195927118184, - "activation_energy_abs_error": 3.2366351954697166, - "enthalpy_of_reaction_pred": -2.4209071399236564, - "enthalpy_of_reaction_ref": -5.92980310562416, - "enthalpy_of_reaction_abs_error": 3.5088959657005034 - }, - "009556": { - "activation_energy_pred": 67.4363388888305, - "activation_energy_ref": 69.37354192943894, - "activation_energy_abs_error": 1.9372030406084377, - "enthalpy_of_reaction_pred": -28.03748269044445, - "enthalpy_of_reaction_ref": -26.963602072675712, - "enthalpy_of_reaction_abs_error": 1.0738806177687366 - }, - "008484": { - "activation_energy_pred": 107.600877345365, - "activation_energy_ref": 109.97733771108324, - "activation_energy_abs_error": 2.3764603657182306, - "enthalpy_of_reaction_pred": 58.30445195629727, - "enthalpy_of_reaction_ref": 59.82516855103313, - "enthalpy_of_reaction_abs_error": 1.520716594735859 - }, - "002982": { - "activation_energy_pred": 68.28084137948463, - "activation_energy_ref": 69.88226340219262, - "activation_energy_abs_error": 1.6014220227079932, - "enthalpy_of_reaction_pred": -5.697576803766424, - "enthalpy_of_reaction_ref": -5.933350855833851, - "enthalpy_of_reaction_abs_error": 0.23577405206742696 - }, - "003850": { - "activation_energy_pred": 63.3207967509079, - "activation_energy_ref": 64.28309446155617, - "activation_energy_abs_error": 0.9622977106482722, - "enthalpy_of_reaction_pred": 24.80585315945791, - "enthalpy_of_reaction_ref": 23.174240293592447, - "enthalpy_of_reaction_abs_error": 1.6316128658654634 - }, - "002378": { - "activation_energy_pred": 64.97039161602152, - "activation_energy_ref": 67.6896872727084, - "activation_energy_abs_error": 2.7192956566868816, - "enthalpy_of_reaction_pred": -11.755474670237163, - "enthalpy_of_reaction_ref": -10.343866858544061, - "enthalpy_of_reaction_abs_error": 1.4116078116931021 - }, - "009790": { - "activation_energy_pred": 73.07761552650481, - "activation_energy_ref": 76.02847456271411, - "activation_energy_abs_error": 2.9508590362092946, - "enthalpy_of_reaction_pred": 4.81929421343375, - "enthalpy_of_reaction_ref": 4.701038822415285, - "enthalpy_of_reaction_abs_error": 0.11825539101846516 - }, - "008642": { - "activation_energy_pred": 83.36928587956936, - "activation_energy_ref": 87.18771948368521, - "activation_energy_abs_error": 3.818433604115853, - "enthalpy_of_reaction_pred": 21.75438415980898, - "enthalpy_of_reaction_ref": 24.326782258867752, - "enthalpy_of_reaction_abs_error": 2.5723980990587734 - }, - "005961": { - "activation_energy_pred": 104.85342924238648, - "activation_energy_ref": 108.04220423655352, - "activation_energy_abs_error": 3.1887749941670336, - "enthalpy_of_reaction_pred": 15.628926094097551, - "enthalpy_of_reaction_ref": 16.05974477599375, - "enthalpy_of_reaction_abs_error": 0.43081868189619854 - }, - "003098": { - "activation_energy_pred": 79.40575418999651, - "activation_energy_ref": 83.19718137482414, - "activation_energy_abs_error": 3.7914271848276258, - "enthalpy_of_reaction_pred": 16.27074798702961, - "enthalpy_of_reaction_ref": 17.858854909369256, - "enthalpy_of_reaction_abs_error": 1.588106922339648 - }, - "008470": { - "activation_energy_pred": 66.59183639814728, - "activation_energy_ref": 66.61757062096149, - "activation_energy_abs_error": 0.025734222814207897, - "enthalpy_of_reaction_pred": 29.951688336004736, - "enthalpy_of_reaction_ref": 23.555762525764294, - "enthalpy_of_reaction_abs_error": 6.395925810240442 - }, - "002976": { - "activation_energy_pred": 96.40840433561243, - "activation_energy_ref": 97.43505304932478, - "activation_energy_abs_error": 1.0266487137123477, - "enthalpy_of_reaction_pred": 20.898621635948075, - "enthalpy_of_reaction_ref": 19.532248920819256, - "enthalpy_of_reaction_abs_error": 1.3663727151288185 - }, - "007438": { - "activation_energy_pred": 95.39500134679838, - "activation_energy_ref": 93.59223650110653, - "activation_energy_abs_error": 1.8027648456918541, - "enthalpy_of_reaction_pred": 79.13551339297555, - "enthalpy_of_reaction_ref": 71.51433083345182, - "enthalpy_of_reaction_abs_error": 7.6211825595237315 - }, - "000279": { - "activation_energy_pred": 67.57145928731188, - "activation_energy_ref": 68.34888921413221, - "activation_energy_abs_error": 0.7774299268203322, - "enthalpy_of_reaction_pred": 63.96824866044335, - "enthalpy_of_reaction_ref": 62.67771946260473, - "enthalpy_of_reaction_abs_error": 1.290529197838623 - }, - "008014": { - "activation_energy_pred": 86.76981590868672, - "activation_energy_ref": 86.14766511364724, - "activation_energy_abs_error": 0.622150795039488, - "enthalpy_of_reaction_pred": 23.195668410568032, - "enthalpy_of_reaction_ref": 21.454806101944996, - "enthalpy_of_reaction_abs_error": 1.7408623086230364 - }, - "007860": { - "activation_energy_pred": 91.85935091917054, - "activation_energy_ref": 85.35122283917735, - "activation_energy_abs_error": 6.508128079993185, - "enthalpy_of_reaction_pred": 32.54149597405922, - "enthalpy_of_reaction_ref": 33.40917107221321, - "enthalpy_of_reaction_abs_error": 0.8676750981539954 - }, - "011905": { - "activation_energy_pred": 84.60788953254814, - "activation_energy_ref": 88.52311914623715, - "activation_energy_abs_error": 3.9152296136890072, - "enthalpy_of_reaction_pred": 65.87119427273865, - "enthalpy_of_reaction_ref": 64.606222421251, - "enthalpy_of_reaction_abs_error": 1.264971851487644 - }, - "008828": { - "activation_energy_pred": 53.05727648091852, - "activation_energy_ref": 52.8752558985143, - "activation_energy_abs_error": 0.18202058240422048, - "enthalpy_of_reaction_pred": 5.2471754754078574, - "enthalpy_of_reaction_ref": 4.36279999584076, - "enthalpy_of_reaction_abs_error": 0.8843754795670975 - }, - "011139": { - "activation_energy_pred": 79.51835452209343, - "activation_energy_ref": 82.56500287691597, - "activation_energy_abs_error": 3.046648354822537, - "enthalpy_of_reaction_pred": -2.6123277044971474, - "enthalpy_of_reaction_ref": -2.4935728975979146, - "enthalpy_of_reaction_abs_error": 0.11875480689923279 - }, - "008226": { - "activation_energy_pred": 54.22831993465661, - "activation_energy_ref": 52.877578248182544, - "activation_energy_abs_error": 1.3507416864740662, - "enthalpy_of_reaction_pred": 30.041768601658987, - "enthalpy_of_reaction_ref": 25.649802289466606, - "enthalpy_of_reaction_abs_error": 4.39196631219238 - }, - "005539": { - "activation_energy_pred": 51.48087183164898, - "activation_energy_ref": 53.446554558962816, - "activation_energy_abs_error": 1.9656827273138333, - "enthalpy_of_reaction_pred": 28.037482690473553, - "enthalpy_of_reaction_ref": 25.302957986539695, - "enthalpy_of_reaction_abs_error": 2.7345247039338574 - }, - "000877": { - "activation_energy_pred": 93.36819536919938, - "activation_energy_ref": 92.43957631307421, - "activation_energy_abs_error": 0.9286190561251715, - "enthalpy_of_reaction_pred": 83.30172568032867, - "enthalpy_of_reaction_ref": 80.39469950512284, - "enthalpy_of_reaction_abs_error": 2.9070261752058286 - }, - "001199": { - "activation_energy_pred": 48.69964362902101, - "activation_energy_ref": 51.62543904964696, - "activation_energy_abs_error": 2.9257954206259456, - "enthalpy_of_reaction_pred": 35.818165637901984, - "enthalpy_of_reaction_ref": 38.850251243042294, - "enthalpy_of_reaction_abs_error": 3.03208560514031 - }, - "005165": { - "activation_energy_pred": 62.13286324735964, - "activation_energy_ref": 61.152676027209964, - "activation_energy_abs_error": 0.9801872201496735, - "enthalpy_of_reaction_pred": 13.106678655283758, - "enthalpy_of_reaction_ref": 12.42323821230093, - "enthalpy_of_reaction_abs_error": 0.6834404429828282 - }, - "000417": { - "activation_energy_pred": 77.85186960714054, - "activation_energy_ref": 82.56969451409532, - "activation_energy_abs_error": 4.717824906954775, - "enthalpy_of_reaction_pred": 47.65246054055751, - "enthalpy_of_reaction_ref": 47.558829476096435, - "enthalpy_of_reaction_abs_error": 0.0936310644610785 - }, - "005959": { - "activation_energy_pred": 118.7257901558769, - "activation_energy_ref": 123.09021834828309, - "activation_energy_abs_error": 4.364428192406194, - "enthalpy_of_reaction_pred": 83.99984773926553, - "enthalpy_of_reaction_ref": 87.09373883646913, - "enthalpy_of_reaction_abs_error": 3.0938910972035956 - }, - "002340": { - "activation_energy_pred": 70.16126692539547, - "activation_energy_ref": 71.22018069543992, - "activation_energy_abs_error": 1.0589137700444553, - "enthalpy_of_reaction_pred": 15.662706193746999, - "enthalpy_of_reaction_ref": 16.22919152956456, - "enthalpy_of_reaction_abs_error": 0.5664853358175606 - }, - "003292": { - "activation_energy_pred": 86.2968945139146, - "activation_energy_ref": 86.2753817984485, - "activation_energy_abs_error": 0.021512715466087684, - "enthalpy_of_reaction_pred": 19.52489758442971, - "enthalpy_of_reaction_ref": 22.79290010186378, - "enthalpy_of_reaction_abs_error": 3.26800251743407 - }, - "011757": { - "activation_energy_pred": 89.31458341394318, - "activation_energy_ref": 87.61633692772011, - "activation_energy_abs_error": 1.69824648622307, - "enthalpy_of_reaction_pred": 84.2025283370458, - "enthalpy_of_reaction_ref": 83.19064002807136, - "enthalpy_of_reaction_abs_error": 1.0118883089744486 - }, - "010685": { - "activation_energy_pred": 121.02283693052595, - "activation_energy_ref": 124.37120020302245, - "activation_energy_abs_error": 3.348363272496499, - "enthalpy_of_reaction_pred": 100.86737748640007, - "enthalpy_of_reaction_ref": 102.4143967058335, - "enthalpy_of_reaction_abs_error": 1.5470192194334231 - }, - "007632": { - "activation_energy_pred": 57.49372956526349, - "activation_energy_ref": 60.27662689978024, - "activation_energy_abs_error": 2.782897334516747, - "enthalpy_of_reaction_pred": -17.16029061053996, - "enthalpy_of_reaction_ref": -20.341847746662097, - "enthalpy_of_reaction_abs_error": 3.1815571361221373 - }, - "002172": { - "activation_energy_pred": 75.00308120527188, - "activation_energy_ref": 78.1822318280465, - "activation_energy_abs_error": 3.179150622774614, - "enthalpy_of_reaction_pred": -9.852529057883658, - "enthalpy_of_reaction_ref": -12.150529821199598, - "enthalpy_of_reaction_abs_error": 2.2980007633159403 - }, - "008448": { - "activation_energy_pred": 118.54562962453929, - "activation_energy_ref": 119.75069387277472, - "activation_energy_abs_error": 1.2050642482354306, - "enthalpy_of_reaction_pred": 103.68238578864839, - "enthalpy_of_reaction_ref": 108.02515662452788, - "enthalpy_of_reaction_abs_error": 4.342770835879492 - }, - "011565": { - "activation_energy_pred": 74.49637971087941, - "activation_energy_ref": 75.93233402795158, - "activation_energy_abs_error": 1.4359543170721736, - "enthalpy_of_reaction_pred": 39.32003596590948, - "enthalpy_of_reaction_ref": 38.99104102054844, - "enthalpy_of_reaction_abs_error": 0.3289949453610461 - }, - "007400": { - "activation_energy_pred": 119.98691387529834, - "activation_energy_ref": 121.97431584418518, - "activation_energy_abs_error": 1.987401968886843, - "enthalpy_of_reaction_pred": 89.31458341394318, - "enthalpy_of_reaction_ref": 97.06000370261609, - "enthalpy_of_reaction_abs_error": 7.7454202886729036 - }, - "004285": { - "activation_energy_pred": 90.13656583818374, - "activation_energy_ref": 90.86555074498756, - "activation_energy_abs_error": 0.7289849068038166, - "enthalpy_of_reaction_pred": 71.65885134218843, - "enthalpy_of_reaction_ref": 74.03702449947014, - "enthalpy_of_reaction_abs_error": 2.378173157281708 - }, - "005357": { - "activation_energy_pred": 76.54570575489197, - "activation_energy_ref": 79.48673461953877, - "activation_energy_abs_error": 2.941028864646796, - "enthalpy_of_reaction_pred": 20.921141702361638, - "enthalpy_of_reaction_ref": 22.34625299362233, - "enthalpy_of_reaction_abs_error": 1.4251112912606914 - }, - "000625": { - "activation_energy_pred": 83.21164541464532, - "activation_energy_ref": 83.87710229781806, - "activation_energy_abs_error": 0.6654568831727374, - "enthalpy_of_reaction_pred": 59.08139424773981, - "enthalpy_of_reaction_ref": 57.56811708048917, - "enthalpy_of_reaction_abs_error": 1.513277167250635 - }, - "007858": { - "activation_energy_pred": 82.33336282434175, - "activation_energy_ref": 84.25261769580538, - "activation_energy_abs_error": 1.919254871463636, - "enthalpy_of_reaction_pred": 31.370452520321123, - "enthalpy_of_reaction_ref": 30.9274159973138, - "enthalpy_of_reaction_abs_error": 0.4430365230073221 - }, - "002516": { - "activation_energy_pred": 42.65300579575705, - "activation_energy_ref": 46.981139443581924, - "activation_energy_abs_error": 4.32813364782487, - "enthalpy_of_reaction_pred": -2.3646069738897495, - "enthalpy_of_reaction_ref": -4.275293802871602, - "enthalpy_of_reaction_abs_error": 1.9106868289818522 - }, - "007064": { - "activation_energy_pred": 108.56924020135193, - "activation_energy_ref": 110.5143855252245, - "activation_energy_abs_error": 1.9451453238725662, - "enthalpy_of_reaction_pred": 48.688383595785126, - "enthalpy_of_reaction_ref": 51.2806337759248, - "enthalpy_of_reaction_abs_error": 2.592250180139672 - }, - "008810": { - "activation_energy_pred": 60.64653886377346, - "activation_energy_ref": 60.35987299383851, - "activation_energy_abs_error": 0.28666586993495, - "enthalpy_of_reaction_pred": 43.71144891742733, - "enthalpy_of_reaction_ref": 47.07215887372149, - "enthalpy_of_reaction_abs_error": 3.3607099562941585 - }, - "011101": { - "activation_energy_pred": 74.20361884744489, - "activation_energy_ref": 76.11229037254816, - "activation_energy_abs_error": 1.9086715251032729, - "enthalpy_of_reaction_pred": 7.251461386622395, - "enthalpy_of_reaction_ref": 7.886798256455222, - "enthalpy_of_reaction_abs_error": 0.6353368698328268 - }, - "005733": { - "activation_energy_pred": 86.20681424823124, - "activation_energy_ref": 91.59442951602978, - "activation_energy_abs_error": 5.387615267798537, - "enthalpy_of_reaction_pred": 3.1865893981594127, - "enthalpy_of_reaction_ref": 6.453740364755504, - "enthalpy_of_reaction_abs_error": 3.267150966596091 - }, - "001393": { - "activation_energy_pred": 86.54461524452199, - "activation_energy_ref": 90.01523941970663, - "activation_energy_abs_error": 3.470624175184639, - "enthalpy_of_reaction_pred": 52.25781412306242, - "enthalpy_of_reaction_ref": 54.20227065429208, - "enthalpy_of_reaction_abs_error": 1.9444565312296618 - }, - "000241": { - "activation_energy_pred": 93.96497712924611, - "activation_energy_ref": 93.13205978699261, - "activation_energy_abs_error": 0.832917342253495, - "enthalpy_of_reaction_pred": 65.73607387422817, - "enthalpy_of_reaction_ref": 58.401318544812966, - "enthalpy_of_reaction_abs_error": 7.334755329415202 - }, - "005501": { - "activation_energy_pred": 84.15748820418958, - "activation_energy_ref": 85.73549099001684, - "activation_energy_abs_error": 1.578002785827266, - "enthalpy_of_reaction_pred": 27.057859801279847, - "enthalpy_of_reaction_ref": 25.10877374361735, - "enthalpy_of_reaction_abs_error": 1.9490860576624982 - }, - "000073": { - "activation_energy_pred": 66.73821682986454, - "activation_energy_ref": 65.00620190275367, - "activation_energy_abs_error": 1.7320149271108676, - "enthalpy_of_reaction_pred": 33.1044976345147, - "enthalpy_of_reaction_ref": 34.998709740670165, - "enthalpy_of_reaction_abs_error": 1.8942121061554644 - }, - "002724": { - "activation_energy_pred": 96.99392606248148, - "activation_energy_ref": 97.36048208523425, - "activation_energy_abs_error": 0.3665560227527749, - "enthalpy_of_reaction_pred": 9.818748958263313, - "enthalpy_of_reaction_ref": 9.37618572631618, - "enthalpy_of_reaction_abs_error": 0.4425632319471333 - }, - "007256": { - "activation_energy_pred": 78.7977123967139, - "activation_energy_ref": 81.4090339570248, - "activation_energy_abs_error": 2.6113215603108983, - "enthalpy_of_reaction_pred": 15.381205363519257, - "enthalpy_of_reaction_ref": 15.90487619646592, - "enthalpy_of_reaction_abs_error": 0.5236708329466637 - }, - "006384": { - "activation_energy_pred": 67.60523938696133, - "activation_energy_ref": 72.28163169446634, - "activation_energy_abs_error": 4.676392307505012, - "enthalpy_of_reaction_pred": 32.4288956419914, - "enthalpy_of_reaction_ref": 39.962947362160776, - "enthalpy_of_reaction_abs_error": 7.534051720169373 - }, - "011333": { - "activation_energy_pred": 70.21756709142937, - "activation_energy_ref": 72.76289398118388, - "activation_energy_abs_error": 2.545326889754506, - "enthalpy_of_reaction_pred": 44.22941044502659, - "enthalpy_of_reaction_ref": 47.03501533428789, - "enthalpy_of_reaction_abs_error": 2.8056048892613035 - }, - "003430": { - "activation_energy_pred": 106.88023521998548, - "activation_energy_ref": 110.24034085276071, - "activation_energy_abs_error": 3.3601056327752303, - "enthalpy_of_reaction_pred": 57.53876969809062, - "enthalpy_of_reaction_ref": 57.976334882492665, - "enthalpy_of_reaction_abs_error": 0.4375651844020467 - }, - "007090": { - "activation_energy_pred": 69.8347259623406, - "activation_energy_ref": 68.46575644880068, - "activation_energy_abs_error": 1.3689695135399234, - "enthalpy_of_reaction_pred": 23.91631053594756, - "enthalpy_of_reaction_ref": 25.7026038839831, - "enthalpy_of_reaction_abs_error": 1.7862933480355423 - }, - "010027": { - "activation_energy_pred": 108.00623854089645, - "activation_energy_ref": 112.70837944958475, - "activation_energy_abs_error": 4.702140908688307, - "enthalpy_of_reaction_pred": 51.93127316000755, - "enthalpy_of_reaction_ref": 49.57621030070004, - "enthalpy_of_reaction_abs_error": 2.355062859307509 - }, - "009936": { - "activation_energy_pred": 78.54999166610651, - "activation_energy_ref": 81.39849713206058, - "activation_energy_abs_error": 2.8485054659540765, - "enthalpy_of_reaction_pred": 71.3660904787539, - "enthalpy_of_reaction_ref": 75.97982287645573, - "enthalpy_of_reaction_abs_error": 4.613732397701824 - }, - "006142": { - "activation_energy_pred": 73.50549678847892, - "activation_energy_ref": 78.54045017904718, - "activation_energy_abs_error": 5.034953390568262, - "enthalpy_of_reaction_pred": 6.305618597049033, - "enthalpy_of_reaction_ref": 6.687966613273602, - "enthalpy_of_reaction_abs_error": 0.3823480162245687 - }, - "004615": { - "activation_energy_pred": 56.94198793801479, - "activation_energy_ref": 56.70175255741924, - "activation_energy_abs_error": 0.24023538059554994, - "enthalpy_of_reaction_pred": 57.504989598470274, - "enthalpy_of_reaction_ref": 37.95285794639494, - "enthalpy_of_reaction_abs_error": 19.55213165207533 - }, - "001367": { - "activation_energy_pred": 69.24920423544245, - "activation_energy_ref": 68.26718309096759, - "activation_energy_abs_error": 0.9820211444748566, - "enthalpy_of_reaction_pred": 25.244994454609696, - "enthalpy_of_reaction_ref": 26.598150671256008, - "enthalpy_of_reaction_abs_error": 1.3531562166463118 - }, - "001969": { - "activation_energy_pred": 44.27445057788282, - "activation_energy_ref": 41.949196313362336, - "activation_energy_abs_error": 2.3252542645204812, - "enthalpy_of_reaction_pred": -4.346372818661621, - "enthalpy_of_reaction_ref": -4.432099315774394, - "enthalpy_of_reaction_abs_error": 0.08572649711277336 - }, - "004427": { - "activation_energy_pred": 96.99392606251058, - "activation_energy_ref": 104.97923133373843, - "activation_energy_abs_error": 7.985305271227844, - "enthalpy_of_reaction_pred": 74.42881951163872, - "enthalpy_of_reaction_ref": 76.70967158887652, - "enthalpy_of_reaction_abs_error": 2.280852077237796 - }, - "001155": { - "activation_energy_pred": 100.3268958923436, - "activation_energy_ref": 101.47082818897616, - "activation_energy_abs_error": 1.1439322966325562, - "enthalpy_of_reaction_pred": 23.18440837736125, - "enthalpy_of_reaction_ref": 23.137103154760553, - "enthalpy_of_reaction_abs_error": 0.04730522260069847 - }, - "000087": { - "activation_energy_pred": 45.72699486181955, - "activation_energy_ref": 45.62258273700718, - "activation_energy_abs_error": 0.10441212481237017, - "enthalpy_of_reaction_pred": 9.706148626166396, - "enthalpy_of_reaction_ref": 9.48791861589416, - "enthalpy_of_reaction_abs_error": 0.21823001027223654 - }, - "003602": { - "activation_energy_pred": 100.90115758599131, - "activation_energy_ref": 103.25820973148802, - "activation_energy_abs_error": 2.3570521454967093, - "enthalpy_of_reaction_pred": 68.58486227612593, - "enthalpy_of_reaction_ref": 70.0722991801158, - "enthalpy_of_reaction_abs_error": 1.4874369039898738 - }, - "009338": { - "activation_energy_pred": 101.22769854907528, - "activation_energy_ref": 104.71918256938807, - "activation_energy_abs_error": 3.4914840203127824, - "enthalpy_of_reaction_pred": 92.89527397439815, - "enthalpy_of_reaction_ref": 98.35344469474512, - "enthalpy_of_reaction_abs_error": 5.4581707203469705 - }, - "010215": { - "activation_energy_pred": 62.26798364587012, - "activation_energy_ref": 61.941000149119645, - "activation_energy_abs_error": 0.3269834967504721, - "enthalpy_of_reaction_pred": 36.032106268859934, - "enthalpy_of_reaction_ref": 30.149929277366027, - "enthalpy_of_reaction_abs_error": 5.882176991493907 - }, - "006370": { - "activation_energy_pred": 94.76443948710221, - "activation_energy_ref": 97.05171863254509, - "activation_energy_abs_error": 2.2872791454428807, - "enthalpy_of_reaction_pred": 86.7247757758596, - "enthalpy_of_reaction_ref": 88.4799763027113, - "enthalpy_of_reaction_abs_error": 1.755200526851695 - }, - "004043": { - "activation_energy_pred": 85.17089119300363, - "activation_energy_ref": 86.68341304193018, - "activation_energy_abs_error": 1.5125218489265535, - "enthalpy_of_reaction_pred": 71.02828948249226, - "enthalpy_of_reaction_ref": 71.4682834369305, - "enthalpy_of_reaction_abs_error": 0.4399939544382505 - }, - "005191": { - "activation_energy_pred": 69.13660390337463, - "activation_energy_ref": 71.19408358135843, - "activation_energy_abs_error": 2.0574796779837925, - "enthalpy_of_reaction_pred": 11.305073341849493, - "enthalpy_of_reaction_ref": 12.275543571799062, - "enthalpy_of_reaction_abs_error": 0.9704702299495693 - }, - "001531": { - "activation_energy_pred": 63.799348162312526, - "activation_energy_ref": 64.36955836135894, - "activation_energy_abs_error": 0.5702101990464143, - "enthalpy_of_reaction_pred": 38.28411291068187, - "enthalpy_of_reaction_ref": 37.022293056885246, - "enthalpy_of_reaction_abs_error": 1.2618198537966236 - }, - "003266": { - "activation_energy_pred": 88.8754421187914, - "activation_energy_ref": 87.55499524329207, - "activation_energy_abs_error": 1.3204468754993286, - "enthalpy_of_reaction_pred": 68.44974187761545, - "enthalpy_of_reaction_ref": 69.1754596605897, - "enthalpy_of_reaction_abs_error": 0.7257177829742432 - }, - "006714": { - "activation_energy_pred": 56.232605845842045, - "activation_energy_ref": 56.836575096443994, - "activation_energy_abs_error": 0.6039692506019492, - "enthalpy_of_reaction_pred": 28.17260308895493, - "enthalpy_of_reaction_ref": 27.7612957264937, - "enthalpy_of_reaction_abs_error": 0.4113073624612298 - }, - "010671": { - "activation_energy_pred": 78.70763213103055, - "activation_energy_ref": 82.27132318276563, - "activation_energy_abs_error": 3.563691051735077, - "enthalpy_of_reaction_pred": -11.642874338140246, - "enthalpy_of_reaction_ref": -12.231689446314704, - "enthalpy_of_reaction_abs_error": 0.5888151081744581 - }, - "002186": { - "activation_energy_pred": 82.64864375418983, - "activation_energy_ref": 85.13288349847426, - "activation_energy_abs_error": 2.484239744284423, - "enthalpy_of_reaction_pred": 48.800983927882044, - "enthalpy_of_reaction_ref": 46.605387913790764, - "enthalpy_of_reaction_abs_error": 2.1955960140912794 - }, - "003054": { - "activation_energy_pred": 65.74733390746405, - "activation_energy_ref": 68.28967472401564, - "activation_energy_abs_error": 2.5423408165515866, - "enthalpy_of_reaction_pred": 61.04064002609812, - "enthalpy_of_reaction_ref": 63.06618307880126, - "enthalpy_of_reaction_abs_error": 2.025543052703142 - }, - "011591": { - "activation_energy_pred": 58.552172686875565, - "activation_energy_ref": 57.90504133750801, - "activation_energy_abs_error": 0.6471313493675552, - "enthalpy_of_reaction_pred": 23.03802794564399, - "enthalpy_of_reaction_ref": 13.13519092000206, - "enthalpy_of_reaction_abs_error": 9.90283702564193 - }, - "006526": { - "activation_energy_pred": 93.16551477141911, - "activation_energy_ref": 98.9804092166305, - "activation_energy_abs_error": 5.814894445211394, - "enthalpy_of_reaction_pred": 2.63484777091071, - "enthalpy_of_reaction_ref": 1.4521604716719594, - "enthalpy_of_reaction_abs_error": 1.1826872992387507 - }, - "003868": { - "activation_energy_pred": 50.60258924131631, - "activation_energy_ref": 54.766095112398034, - "activation_energy_abs_error": 4.163505871081725, - "enthalpy_of_reaction_pred": -39.15113546777866, - "enthalpy_of_reaction_ref": -36.49574504469638, - "enthalpy_of_reaction_abs_error": 2.655390423082281 - }, - "010443": { - "activation_energy_pred": 47.69750067341374, - "activation_energy_ref": 48.58071355699212, - "activation_energy_abs_error": 0.8832128835783806, - "enthalpy_of_reaction_pred": 13.48951978443074, - "enthalpy_of_reaction_ref": 14.478348168137018, - "enthalpy_of_reaction_abs_error": 0.9888283837062772 - }, - "004271": { - "activation_energy_pred": 78.65133196499664, - "activation_energy_ref": 78.0598690538609, - "activation_energy_abs_error": 0.5914629111357499, - "enthalpy_of_reaction_pred": -7.679342648538295, - "enthalpy_of_reaction_ref": -8.132775246951496, - "enthalpy_of_reaction_abs_error": 0.45343259841320105 - }, - "001703": { - "activation_energy_pred": 84.03362783890043, - "activation_energy_ref": 86.5552492565912, - "activation_energy_abs_error": 2.521621417690767, - "enthalpy_of_reaction_pred": 77.85186960714054, - "enthalpy_of_reaction_ref": 79.49974427097186, - "enthalpy_of_reaction_abs_error": 1.6478746638313169 - }, - "008221": { - "activation_energy_pred": 86.88241624078364, - "activation_energy_ref": 87.45436732572853, - "activation_energy_abs_error": 0.5719510849448852, - "enthalpy_of_reaction_pred": 67.89800025036675, - "enthalpy_of_reaction_ref": 63.21617559614242, - "enthalpy_of_reaction_abs_error": 4.681824654224329 - }, - "007269": { - "activation_energy_pred": 115.00997919691144, - "activation_energy_ref": 117.35239742943668, - "activation_energy_abs_error": 2.342418232525233, - "enthalpy_of_reaction_pred": 92.1295917161915, - "enthalpy_of_reaction_ref": 94.15974895784166, - "enthalpy_of_reaction_abs_error": 2.0301572416501585 - }, - "000870": { - "activation_energy_pred": 112.47647172486177, - "activation_energy_ref": 113.77239583281334, - "activation_energy_abs_error": 1.2959241079515778, - "enthalpy_of_reaction_pred": 45.07391293568071, - "enthalpy_of_reaction_ref": 40.654270069120685, - "enthalpy_of_reaction_abs_error": 4.419642866560025 - }, - "007867": { - "activation_energy_pred": 84.4502490676241, - "activation_energy_ref": 86.84285629083752, - "activation_energy_abs_error": 2.3926072232134175, - "enthalpy_of_reaction_pred": 21.326502897863975, - "enthalpy_of_reaction_ref": 21.94631668474176, - "enthalpy_of_reaction_abs_error": 0.6198137868777849 - }, - "008013": { - "activation_energy_pred": 89.44970381245366, - "activation_energy_ref": 90.70307995122857, - "activation_energy_abs_error": 1.253376138774911, - "enthalpy_of_reaction_pred": 66.79451699589845, - "enthalpy_of_reaction_ref": 65.97627917982754, - "enthalpy_of_reaction_abs_error": 0.818237816070905 - }, - "002529": { - "activation_energy_pred": 99.23467267106753, - "activation_energy_ref": 103.97798509741551, - "activation_energy_abs_error": 4.743312426347984, - "enthalpy_of_reaction_pred": 12.757617625815328, - "enthalpy_of_reaction_ref": 13.412199758808129, - "enthalpy_of_reaction_abs_error": 0.6545821329928003 - }, - "011902": { - "activation_energy_pred": 73.43793658920913, - "activation_energy_ref": 75.95577533377218, - "activation_energy_abs_error": 2.5178387445630506, - "enthalpy_of_reaction_pred": 49.679266518185614, - "enthalpy_of_reaction_ref": 50.152924744208576, - "enthalpy_of_reaction_abs_error": 0.4736582260229625 - }, - "006189": { - "activation_energy_pred": 79.540874588507, - "activation_energy_ref": 81.43512749430374, - "activation_energy_abs_error": 1.8942529057967477, - "enthalpy_of_reaction_pred": 65.75859394067083, - "enthalpy_of_reaction_ref": 71.21460326595115, - "enthalpy_of_reaction_abs_error": 5.45600932528032 - }, - "005368": { - "activation_energy_pred": 78.50495153327938, - "activation_energy_ref": 81.68346825017943, - "activation_energy_abs_error": 3.1785167169000488, - "enthalpy_of_reaction_pred": 11.687914470967371, - "enthalpy_of_reaction_ref": 11.574211022409145, - "enthalpy_of_reaction_abs_error": 0.11370344855822623 - }, - "008477": { - "activation_energy_pred": 74.85670077355462, - "activation_energy_ref": 73.38972647502669, - "activation_energy_abs_error": 1.46697429852793, - "enthalpy_of_reaction_pred": 24.65947272774065, - "enthalpy_of_reaction_ref": 24.161795089399675, - "enthalpy_of_reaction_abs_error": 0.4976776383409742 - }, - "002971": { - "activation_energy_pred": 103.60356555620092, - "activation_energy_ref": 106.79399167836527, - "activation_energy_abs_error": 3.1904261221643537, - "enthalpy_of_reaction_pred": 66.98593756047194, - "enthalpy_of_reaction_ref": 68.47771414340241, - "enthalpy_of_reaction_abs_error": 1.4917765829304699 - }, - "010488": { - "activation_energy_pred": 163.36056179643492, - "activation_energy_ref": 165.88151038216893, - "activation_energy_abs_error": 2.520948585734004, - "enthalpy_of_reaction_pred": 50.084627713717055, - "enthalpy_of_reaction_ref": 48.72308271296788, - "enthalpy_of_reaction_abs_error": 1.3615450007491745 - }, - "009797": { - "activation_energy_pred": 91.93817115164711, - "activation_energy_ref": 95.24971806514077, - "activation_energy_abs_error": 3.3115469134936575, - "enthalpy_of_reaction_pred": -12.453596729174023, - "enthalpy_of_reaction_ref": -11.181992264057044, - "enthalpy_of_reaction_abs_error": 1.2716044651169796 - }, - "008645": { - "activation_energy_pred": 86.45453497883864, - "activation_energy_ref": 88.36503941265983, - "activation_energy_abs_error": 1.9105044338211883, - "enthalpy_of_reaction_pred": 54.948962060007034, - "enthalpy_of_reaction_ref": 50.705957420315826, - "enthalpy_of_reaction_abs_error": 4.243004639691208 - }, - "011768": { - "activation_energy_pred": 120.16707440663595, - "activation_energy_ref": 128.15274020232027, - "activation_energy_abs_error": 7.985665795684326, - "enthalpy_of_reaction_pred": 46.16613615697133, - "enthalpy_of_reaction_ref": 50.316280263563385, - "enthalpy_of_reaction_abs_error": 4.150144106592052 - }, - "004088": { - "activation_energy_pred": 89.99018540646648, - "activation_energy_ref": 90.68738619083888, - "activation_energy_abs_error": 0.6972007843723986, - "enthalpy_of_reaction_pred": 22.475026285188505, - "enthalpy_of_reaction_ref": 22.60789745178772, - "enthalpy_of_reaction_abs_error": 0.13287116659921594 - }, - "000428": { - "activation_energy_pred": 125.92095137646538, - "activation_energy_ref": 128.91978742400534, - "activation_energy_abs_error": 2.998836047539953, - "enthalpy_of_reaction_pred": 66.74947686307132, - "enthalpy_of_reaction_ref": 64.55144247773569, - "enthalpy_of_reaction_abs_error": 2.1980343853356317 - }, - "005966": { - "activation_energy_pred": 46.098575957730645, - "activation_energy_ref": 46.245646785595454, - "activation_energy_abs_error": 0.14707082786480896, - "enthalpy_of_reaction_pred": 14.1876418433676, - "enthalpy_of_reaction_ref": 15.61319901040406, - "enthalpy_of_reaction_abs_error": 1.4255571670364588 - }, - "009551": { - "activation_energy_pred": 56.00740518164821, - "activation_energy_ref": 55.97284994093934, - "activation_energy_abs_error": 0.03455524070886895, - "enthalpy_of_reaction_pred": -16.912569879932562, - "enthalpy_of_reaction_ref": -16.377924258937128, - "enthalpy_of_reaction_abs_error": 0.534645620995434 - }, - "008483": { - "activation_energy_pred": 105.12367003937834, - "activation_energy_ref": 106.80891360208625, - "activation_energy_abs_error": 1.6852435627079103, - "enthalpy_of_reaction_pred": 42.923246592778014, - "enthalpy_of_reaction_ref": 42.488462247885764, - "enthalpy_of_reaction_abs_error": 0.4347843448922504 - }, - "002985": { - "activation_energy_pred": 99.94405476324027, - "activation_energy_ref": 99.85914816326112, - "activation_energy_abs_error": 0.08490659997914918, - "enthalpy_of_reaction_pred": 25.335074720263947, - "enthalpy_of_reaction_ref": 25.779848101112293, - "enthalpy_of_reaction_abs_error": 0.4447733808483463 - }, - "006519": { - "activation_energy_pred": 88.72906168707414, - "activation_energy_ref": 92.23696097868378, - "activation_energy_abs_error": 3.5078992916096468, - "enthalpy_of_reaction_pred": -0.6756019925524015, - "enthalpy_of_reaction_ref": -5.6352455257147085, - "enthalpy_of_reaction_abs_error": 4.959643533162307 - }, - "003857": { - "activation_energy_pred": 61.367180989152985, - "activation_energy_ref": 63.51870336185675, - "activation_energy_abs_error": 2.1515223727037665, - "enthalpy_of_reaction_pred": 45.040132836060366, - "enthalpy_of_reaction_ref": 42.05892951853457, - "enthalpy_of_reaction_abs_error": 2.9812033175257966 - }, - "009763": { - "activation_energy_pred": 70.71300855264417, - "activation_energy_ref": 74.0704998068395, - "activation_energy_abs_error": 3.357491254195338, - "enthalpy_of_reaction_pred": 20.98870190163143, - "enthalpy_of_reaction_ref": 19.419291697529843, - "enthalpy_of_reaction_abs_error": 1.5694102041015867 - }, - "003259": { - "activation_energy_pred": 75.21702183625894, - "activation_energy_ref": 74.39814771717647, - "activation_energy_abs_error": 0.8188741190824658, - "enthalpy_of_reaction_pred": -3.8734514238894917, - "enthalpy_of_reaction_ref": -3.437409737496637, - "enthalpy_of_reaction_abs_error": 0.4360416863928549 - }, - "004840": { - "activation_energy_pred": 109.98800438569742, - "activation_energy_ref": 111.26410068487166, - "activation_energy_abs_error": 1.2760962991742417, - "enthalpy_of_reaction_pred": 19.029456123244017, - "enthalpy_of_reaction_ref": 19.418176926963497, - "enthalpy_of_reaction_abs_error": 0.3887208037194796 - }, - "005992": { - "activation_energy_pred": 74.55267987691332, - "activation_energy_ref": 79.1837701072509, - "activation_energy_abs_error": 4.631090230337577, - "enthalpy_of_reaction_pred": 10.212850120587973, - "enthalpy_of_reaction_ref": 5.446991372620687, - "enthalpy_of_reaction_abs_error": 4.765858747967286 - }, - "009307": { - "activation_energy_pred": 112.35261135955807, - "activation_energy_ref": 113.77708859939594, - "activation_energy_abs_error": 1.42447723983787, - "enthalpy_of_reaction_pred": 48.057821736088954, - "enthalpy_of_reaction_ref": 45.04358202547883, - "enthalpy_of_reaction_abs_error": 3.014239710610127 - }, - "001956": { - "activation_energy_pred": 69.99236642726464, - "activation_energy_ref": 71.91552856177441, - "activation_energy_abs_error": 1.9231621345097665, - "enthalpy_of_reaction_pred": -12.014455434022238, - "enthalpy_of_reaction_ref": -14.613195242825896, - "enthalpy_of_reaction_abs_error": 2.598739808803657 - }, - "004418": { - "activation_energy_pred": 54.746281462255865, - "activation_energy_ref": 55.663747005717596, - "activation_energy_abs_error": 0.9174655434617307, - "enthalpy_of_reaction_pred": -7.758162881014869, - "enthalpy_of_reaction_ref": -8.75712531345198, - "enthalpy_of_reaction_abs_error": 0.9989624324371107 - }, - "000884": { - "activation_energy_pred": 63.48406723246444, - "activation_energy_ref": 63.23404116672464, - "activation_energy_abs_error": 0.250026065739803, - "enthalpy_of_reaction_pred": 22.407466085947817, - "enthalpy_of_reaction_ref": 22.74129918392282, - "enthalpy_of_reaction_abs_error": 0.3338330979750026 - }, - "001358": { - "activation_energy_pred": 120.54991553572472, - "activation_energy_ref": 123.49050957645522, - "activation_energy_abs_error": 2.9405940407305025, - "enthalpy_of_reaction_pred": 55.647084118943894, - "enthalpy_of_reaction_ref": 53.590195300173946, - "enthalpy_of_reaction_abs_error": 2.0568888187699486 - }, - "007893": { - "activation_energy_pred": 64.9253514832235, - "activation_energy_ref": 65.91386778006563, - "activation_energy_abs_error": 0.9885162968421355, - "enthalpy_of_reaction_pred": -0.5630016604263801, - "enthalpy_of_reaction_ref": -0.0696874973073136, - "enthalpy_of_reaction_abs_error": 0.4933141631190665 - }, - "010824": { - "activation_energy_pred": 98.52529057889478, - "activation_energy_ref": 101.34182862387388, - "activation_energy_abs_error": 2.8165380449790973, - "enthalpy_of_reaction_pred": 57.718930229428224, - "enthalpy_of_reaction_ref": 57.86405605971231, - "enthalpy_of_reaction_abs_error": 0.145125830284087 - }, - "009135": { - "activation_energy_pred": 51.7736326950544, - "activation_energy_ref": 50.80455892163445, - "activation_energy_abs_error": 0.9690737734199502, - "enthalpy_of_reaction_pred": 43.463728186819935, - "enthalpy_of_reaction_ref": 31.679655815736623, - "enthalpy_of_reaction_abs_error": 11.784072371083312 - }, - "006941": { - "activation_energy_pred": 71.1183697481465, - "activation_energy_ref": 66.41579244699096, - "activation_energy_abs_error": 4.702577301155543, - "enthalpy_of_reaction_pred": 48.10286186891608, - "enthalpy_of_reaction_ref": 39.07114435901167, - "enthalpy_of_reaction_abs_error": 9.03171750990441 - }, - "010018": { - "activation_energy_pred": 47.13449901295826, - "activation_energy_ref": 48.58732167078415, - "activation_energy_abs_error": 1.452822657825891, - "enthalpy_of_reaction_pred": 1.283643785835011, - "enthalpy_of_reaction_ref": 1.875066763954237, - "enthalpy_of_reaction_abs_error": 0.5914229781192262 - }, - "009909": { - "activation_energy_pred": 107.35315661478671, - "activation_energy_ref": 109.23035924570286, - "activation_energy_abs_error": 1.8772026309161447, - "enthalpy_of_reaction_pred": 70.82560888474109, - "enthalpy_of_reaction_ref": 67.55373986015911, - "enthalpy_of_reaction_abs_error": 3.2718690245819744 - }, - "005705": { - "activation_energy_pred": 75.93766396160936, - "activation_energy_ref": 77.59166153657134, - "activation_energy_abs_error": 1.653997574961977, - "enthalpy_of_reaction_pred": 57.74145029584179, - "enthalpy_of_reaction_ref": 59.6459019020549, - "enthalpy_of_reaction_abs_error": 1.9044516062131152 - }, - "000277": { - "activation_energy_pred": 88.92048225161852, - "activation_energy_ref": 92.4727917060809, - "activation_energy_abs_error": 3.5523094544623746, - "enthalpy_of_reaction_pred": 56.108745480538346, - "enthalpy_of_reaction_ref": 55.757219307517516, - "enthalpy_of_reaction_abs_error": 0.35152617302082945 - }, - "002520": { - "activation_energy_pred": 73.59557705416228, - "activation_energy_ref": 75.38421638234286, - "activation_energy_abs_error": 1.7886393281805795, - "enthalpy_of_reaction_pred": 35.221383877826156, - "enthalpy_of_reaction_ref": 36.245615510386415, - "enthalpy_of_reaction_abs_error": 1.0242316325602587 - }, - "011137": { - "activation_energy_pred": 95.84540267515695, - "activation_energy_ref": 103.80563134362455, - "activation_energy_abs_error": 7.960228668467607, - "enthalpy_of_reaction_pred": 17.588171872484963, - "enthalpy_of_reaction_ref": 19.075748784583993, - "enthalpy_of_reaction_abs_error": 1.4875769120990299 - }, - "006180": { - "activation_energy_pred": 62.54948447609786, - "activation_energy_ref": 64.9219717484084, - "activation_energy_abs_error": 2.3724872723105364, - "enthalpy_of_reaction_pred": 40.26587875545374, - "enthalpy_of_reaction_ref": 42.095662415842526, - "enthalpy_of_reaction_abs_error": 1.8297836603887845 - }, - "007052": { - "activation_energy_pred": 91.13870879379101, - "activation_energy_ref": 90.84524152704398, - "activation_energy_abs_error": 0.2934672667470295, - "enthalpy_of_reaction_pred": 17.002650145615917, - "enthalpy_of_reaction_ref": 15.605494951363653, - "enthalpy_of_reaction_abs_error": 1.3971551942522638 - }, - "008826": { - "activation_energy_pred": 52.6969554182142, - "activation_energy_ref": 52.27751003642334, - "activation_energy_abs_error": 0.4194453817908652, - "enthalpy_of_reaction_pred": 29.86160807032138, - "enthalpy_of_reaction_ref": 30.14335492363898, - "enthalpy_of_reaction_abs_error": 0.28174685331759974 - }, - "002712": { - "activation_energy_pred": 46.87551824914408, - "activation_energy_ref": 54.29264550667722, - "activation_energy_abs_error": 7.417127257533139, - "enthalpy_of_reaction_pred": 20.29057984263636, - "enthalpy_of_reaction_ref": 6.057160792290233, - "enthalpy_of_reaction_abs_error": 14.233419050346129 - }, - "008228": { - "activation_energy_pred": 58.23689175705658, - "activation_energy_ref": 61.8409077480901, - "activation_energy_abs_error": 3.6040159910335205, - "enthalpy_of_reaction_pred": 56.502846642863005, - "enthalpy_of_reaction_ref": 50.03012202313403, - "enthalpy_of_reaction_abs_error": 6.472724619728979 - }, - "011305": { - "activation_energy_pred": 79.38323412358295, - "activation_energy_ref": 78.6555790870043, - "activation_energy_abs_error": 0.7276550365786534, - "enthalpy_of_reaction_pred": 69.60952529814676, - "enthalpy_of_reaction_ref": 70.85873349456233, - "enthalpy_of_reaction_abs_error": 1.249208196415566 - }, - "007260": { - "activation_energy_pred": 134.1970757850795, - "activation_energy_ref": 141.1827478625637, - "activation_energy_abs_error": 6.985672077484196, - "enthalpy_of_reaction_pred": 63.484067232435336, - "enthalpy_of_reaction_ref": 56.951935869205045, - "enthalpy_of_reaction_abs_error": 6.532131363230292 - }, - "000879": { - "activation_energy_pred": 75.40844240077422, - "activation_energy_ref": 72.88798253092682, - "activation_energy_abs_error": 2.5204598698474, - "enthalpy_of_reaction_pred": 3.9860517559864093, - "enthalpy_of_reaction_ref": 3.291140171029838, - "enthalpy_of_reaction_abs_error": 0.6949115849565715 - }, - "005537": { - "activation_energy_pred": 69.75590572986403, - "activation_energy_ref": 73.17770094619482, - "activation_energy_abs_error": 3.4217952163307928, - "enthalpy_of_reaction_pred": 27.598341395321768, - "enthalpy_of_reaction_ref": 29.230093607213348, - "enthalpy_of_reaction_abs_error": 1.6317522118915804 - }, - "000045": { - "activation_energy_pred": 116.85662464320194, - "activation_energy_ref": 125.209015618806, - "activation_energy_abs_error": 8.352390975604067, - "enthalpy_of_reaction_pred": 93.54835590053699, - "enthalpy_of_reaction_ref": 88.34352443530224, - "enthalpy_of_reaction_abs_error": 5.204831465234747 - }, - "001197": { - "activation_energy_pred": 66.79451699589845, - "activation_energy_ref": 69.37545275848242, - "activation_energy_abs_error": 2.5809357625839766, - "enthalpy_of_reaction_pred": 18.545274695265107, - "enthalpy_of_reaction_ref": 21.975858260906534, - "enthalpy_of_reaction_abs_error": 3.4305835656414274 - }, - "002376": { - "activation_energy_pred": 76.1628646258032, - "activation_energy_ref": 79.33033259518561, - "activation_energy_abs_error": 3.1674679693824146, - "enthalpy_of_reaction_pred": 44.31949071070994, - "enthalpy_of_reaction_ref": 47.89940765785286, - "enthalpy_of_reaction_abs_error": 3.5799169471429195 - }, - "007604": { - "activation_energy_pred": 74.63150010936079, - "activation_energy_ref": 80.45745063849608, - "activation_energy_abs_error": 5.825950529135298, - "enthalpy_of_reaction_pred": 54.58864099730272, - "enthalpy_of_reaction_ref": 55.46814515616279, - "enthalpy_of_reaction_abs_error": 0.8795041588600725 - }, - "011761": { - "activation_energy_pred": 79.36071405716939, - "activation_energy_ref": 80.02910126646748, - "activation_energy_abs_error": 0.6683872092980891, - "enthalpy_of_reaction_pred": -8.264864375407342, - "enthalpy_of_reaction_ref": -12.58454453680315, - "enthalpy_of_reaction_abs_error": 4.319680161395809 - }, - "005153": { - "activation_energy_pred": 97.87220865278505, - "activation_energy_ref": 95.48899632951361, - "activation_energy_abs_error": 2.3832123232714366, - "enthalpy_of_reaction_pred": 25.098614022892434, - "enthalpy_of_reaction_ref": 25.875485373311676, - "enthalpy_of_reaction_abs_error": 0.7768713504192419 - }, - "004081": { - "activation_energy_pred": 126.72041373429238, - "activation_energy_ref": 129.94905572236166, - "activation_energy_abs_error": 3.2286419880692847, - "enthalpy_of_reaction_pred": 92.11833168298472, - "enthalpy_of_reaction_ref": 93.47015177630237, - "enthalpy_of_reaction_abs_error": 1.3518200933176558 - }, - "000421": { - "activation_energy_pred": 98.85183154197875, - "activation_energy_ref": 99.92024574647075, - "activation_energy_abs_error": 1.0684142044920009, - "enthalpy_of_reaction_pred": 69.85724602875416, - "enthalpy_of_reaction_ref": 63.6025162851729, - "enthalpy_of_reaction_abs_error": 6.254729743581265 - }, - "005361": { - "activation_energy_pred": 65.01543174887775, - "activation_energy_ref": 65.7933255363605, - "activation_energy_abs_error": 0.7778937874827534, - "enthalpy_of_reaction_pred": -6.958700523187872, - "enthalpy_of_reaction_ref": -6.375147316022776, - "enthalpy_of_reaction_abs_error": 0.583553207165096 - }, - "000613": { - "activation_energy_pred": 81.73658106426592, - "activation_energy_ref": 85.02291334565962, - "activation_energy_abs_error": 3.2863322813936975, - "enthalpy_of_reaction_pred": 67.08727785933297, - "enthalpy_of_reaction_ref": 71.32291284049279, - "enthalpy_of_reaction_abs_error": 4.235634981159819 - }, - "003096": { - "activation_energy_pred": 19.592457783670397, - "activation_energy_ref": 21.4370142010157, - "activation_energy_abs_error": 1.8445564173453022, - "enthalpy_of_reaction_pred": -23.08306807850022, - "enthalpy_of_reaction_ref": -20.78166711286758, - "enthalpy_of_reaction_abs_error": 2.301400965632638 - }, - "002144": { - "activation_energy_pred": 79.88993561797542, - "activation_energy_ref": 80.90859573459602, - "activation_energy_abs_error": 1.0186601166205946, - "enthalpy_of_reaction_pred": 71.0620695821126, - "enthalpy_of_reaction_ref": 69.5851644090144, - "enthalpy_of_reaction_abs_error": 1.4769051730982028 - }, - "007436": { - "activation_energy_pred": 66.9408974275866, - "activation_energy_ref": 69.60059536839253, - "activation_energy_abs_error": 2.659697940805927, - "enthalpy_of_reaction_pred": 54.66746122977929, - "enthalpy_of_reaction_ref": 55.557715478760656, - "enthalpy_of_reaction_abs_error": 0.8902542489813641 - }, - "010481": { - "activation_energy_pred": 132.9134319992445, - "activation_energy_ref": 133.91935558465775, - "activation_energy_abs_error": 1.0059235854132567, - "enthalpy_of_reaction_pred": 82.35588289075531, - "enthalpy_of_reaction_ref": 79.30141852845554, - "enthalpy_of_reaction_abs_error": 3.0544643622997683 - }, - "011553": { - "activation_energy_pred": 61.41222112198011, - "activation_energy_ref": 60.988845922460314, - "activation_energy_abs_error": 0.4233751995197963, - "enthalpy_of_reaction_pred": 33.84765982630779, - "enthalpy_of_reaction_ref": 35.14565055404091, - "enthalpy_of_reaction_abs_error": 1.2979907277331222 - }, - "002978": { - "activation_energy_pred": 73.2127359250153, - "activation_energy_ref": 75.80135548627004, - "activation_energy_abs_error": 2.5886195612547453, - "enthalpy_of_reaction_pred": 63.484067232435336, - "enthalpy_of_reaction_ref": 68.13391978741856, - "enthalpy_of_reaction_abs_error": 4.649852554983227 - }, - "003250": { - "activation_energy_pred": 92.0057313508878, - "activation_energy_ref": 94.08631642133696, - "activation_energy_abs_error": 2.0805850704491604, - "enthalpy_of_reaction_pred": 22.970467746374197, - "enthalpy_of_reaction_ref": 22.514000953553477, - "enthalpy_of_reaction_abs_error": 0.45646679282072 - }, - "002382": { - "activation_energy_pred": 55.20794282382121, - "activation_energy_ref": 57.77224477540585, - "activation_energy_abs_error": 2.564301951584639, - "enthalpy_of_reaction_pred": 47.90018127116491, - "enthalpy_of_reaction_ref": 45.93391922939918, - "enthalpy_of_reaction_abs_error": 1.9662620417657308 - }, - "010647": { - "activation_energy_pred": 63.43902709960821, - "activation_energy_ref": 65.37077102583135, - "activation_energy_abs_error": 1.9317439262231346, - "enthalpy_of_reaction_pred": 14.818203703063773, - "enthalpy_of_reaction_ref": 18.02125492002233, - "enthalpy_of_reaction_abs_error": 3.2030512169585563 - }, - "006722": { - "activation_energy_pred": 78.77519233030034, - "activation_energy_ref": 79.50380501008476, - "activation_energy_abs_error": 0.728612679784419, - "enthalpy_of_reaction_pred": 6.350658729876159, - "enthalpy_of_reaction_ref": 7.241451535461238, - "enthalpy_of_reaction_abs_error": 0.8907928055850789 - }, - "011795": { - "activation_energy_pred": 114.4244574700424, - "activation_energy_ref": 116.15730436201557, - "activation_energy_abs_error": 1.7328468919731677, - "enthalpy_of_reaction_pred": 33.532378896459704, - "enthalpy_of_reaction_ref": 32.13273018959444, - "enthalpy_of_reaction_abs_error": 1.399648706865264 - }, - "004075": { - "activation_energy_pred": 65.17307221377268, - "activation_energy_ref": 66.24893360509304, - "activation_energy_abs_error": 1.075861391320359, - "enthalpy_of_reaction_pred": 60.64653886377346, - "enthalpy_of_reaction_ref": 61.18032346610562, - "enthalpy_of_reaction_abs_error": 0.5337846023321617 - }, - "001507": { - "activation_energy_pred": 67.45885895521496, - "activation_energy_ref": 69.0210511709738, - "activation_energy_abs_error": 1.5621922157588415, - "enthalpy_of_reaction_pred": 65.36449277834618, - "enthalpy_of_reaction_ref": 66.25963985759881, - "enthalpy_of_reaction_abs_error": 0.8951470792526379 - }, - "004849": { - "activation_energy_pred": 85.66633265421842, - "activation_energy_ref": 85.74321701185545, - "activation_energy_abs_error": 0.07688435763702728, - "enthalpy_of_reaction_pred": 18.860555625113193, - "enthalpy_of_reaction_ref": 18.27493063575821, - "enthalpy_of_reaction_abs_error": 0.585624989354983 - }, - "005395": { - "activation_energy_pred": 78.7414122306509, - "activation_energy_ref": 92.15609622024931, - "activation_energy_abs_error": 13.414683989598416, - "enthalpy_of_reaction_pred": 35.94202600317658, - "enthalpy_of_reaction_ref": 37.354583595879376, - "enthalpy_of_reaction_abs_error": 1.4125575927027967 - }, - "004247": { - "activation_energy_pred": 55.90606488278718, - "activation_energy_ref": 60.18666256411234, - "activation_energy_abs_error": 4.280597681325162, - "enthalpy_of_reaction_pred": 48.40688276558649, - "enthalpy_of_reaction_ref": 49.140544544992736, - "enthalpy_of_reaction_abs_error": 0.7336617794062477 - }, - "001735": { - "activation_energy_pred": 81.41004010121105, - "activation_energy_ref": 81.57489386660745, - "activation_energy_abs_error": 0.1648537653964013, - "enthalpy_of_reaction_pred": 74.29369911309914, - "enthalpy_of_reaction_ref": 72.55266080750152, - "enthalpy_of_reaction_abs_error": 1.7410383055976126 - }, - "003062": { - "activation_energy_pred": 75.64490309817484, - "activation_energy_ref": 63.69161710521439, - "activation_energy_abs_error": 11.953285992960446, - "enthalpy_of_reaction_pred": 67.71783971902914, - "enthalpy_of_reaction_ref": 56.1623439899995, - "enthalpy_of_reaction_abs_error": 11.555495729029644 - }, - "009558": { - "activation_energy_pred": 67.81918001789018, - "activation_energy_ref": 68.71660203411011, - "activation_energy_abs_error": 0.8974220162199344, - "enthalpy_of_reaction_pred": 66.77199692945578, - "enthalpy_of_reaction_ref": 65.95800616737688, - "enthalpy_of_reaction_abs_error": 0.8139907620789018 - }, - "010475": { - "activation_energy_pred": 46.48141708684852, - "activation_energy_ref": 46.18042759486707, - "activation_energy_abs_error": 0.3009894919814542, - "enthalpy_of_reaction_pred": 17.362971208320232, - "enthalpy_of_reaction_ref": 12.464959307661047, - "enthalpy_of_reaction_abs_error": 4.898011900659185 - }, - "006510": { - "activation_energy_pred": 67.76287985185627, - "activation_energy_ref": 68.1329824765271, - "activation_energy_abs_error": 0.3701026246708352, - "enthalpy_of_reaction_pred": 68.21328118024394, - "enthalpy_of_reaction_ref": 65.88667660331703, - "enthalpy_of_reaction_abs_error": 2.3266045769269112 - }, - "004623": { - "activation_energy_pred": 83.30172568032867, - "activation_energy_ref": 85.98305765012628, - "activation_energy_abs_error": 2.6813319697976112, - "enthalpy_of_reaction_pred": 64.24974949067109, - "enthalpy_of_reaction_ref": 66.78527076478349, - "enthalpy_of_reaction_abs_error": 2.535521274112398 - }, - "000283": { - "activation_energy_pred": 74.80040060752071, - "activation_energy_ref": 71.3707099216117, - "activation_energy_abs_error": 3.4296906859090086, - "enthalpy_of_reaction_pred": -4.357632851897506, - "enthalpy_of_reaction_ref": -4.847208112856606, - "enthalpy_of_reaction_abs_error": 0.4895752609591 - }, - "001351": { - "activation_energy_pred": 82.56982352174236, - "activation_energy_ref": 82.60885882223374, - "activation_energy_abs_error": 0.03903530049137771, - "enthalpy_of_reaction_pred": 23.916310535976663, - "enthalpy_of_reaction_ref": 23.496632373018656, - "enthalpy_of_reaction_abs_error": 0.4196781629580073 - }, - "006948": { - "activation_energy_pred": 86.54461524449289, - "activation_energy_ref": 96.95107967086369, - "activation_energy_abs_error": 10.406464426370803, - "enthalpy_of_reaction_pred": 74.33873924592626, - "enthalpy_of_reaction_ref": 74.08622594669578, - "enthalpy_of_reaction_abs_error": 0.25251329923048615 - }, - "003406": { - "activation_energy_pred": 57.80901049511158, - "activation_energy_ref": 64.0460961900535, - "activation_energy_abs_error": 6.237085694941925, - "enthalpy_of_reaction_pred": 5.821437169070123, - "enthalpy_of_reaction_ref": 7.751641317590838, - "enthalpy_of_reaction_abs_error": 1.9302041485207155 - }, - "009900": { - "activation_energy_pred": 92.73763350947411, - "activation_energy_ref": 91.80502212714055, - "activation_energy_abs_error": 0.9326113823335618, - "enthalpy_of_reaction_pred": 80.57679764373461, - "enthalpy_of_reaction_ref": 79.89188026078045, - "enthalpy_of_reaction_abs_error": 0.6849173829541542 - }, - "006174": { - "activation_energy_pred": 73.22399595825118, - "activation_energy_ref": 76.01673335887608, - "activation_energy_abs_error": 2.792737400624901, - "enthalpy_of_reaction_pred": 65.84867420635419, - "enthalpy_of_reaction_ref": 66.45195983271697, - "enthalpy_of_reaction_abs_error": 0.6032856263627764 - }, - "010011": { - "activation_energy_pred": 88.41378075722605, - "activation_energy_ref": 90.43893587187631, - "activation_energy_abs_error": 2.0251551146502607, - "enthalpy_of_reaction_pred": 40.26587875545374, - "enthalpy_of_reaction_ref": 39.81888336586417, - "enthalpy_of_reaction_abs_error": 0.4469953895895742 - }, - "003634": { - "activation_energy_pred": 56.49158660962712, - "activation_energy_ref": 57.09995725384215, - "activation_energy_abs_error": 0.6083706442150287, - "enthalpy_of_reaction_pred": 21.450363263167674, - "enthalpy_of_reaction_ref": 12.096126885298872, - "enthalpy_of_reaction_abs_error": 9.354236377868801 - }, - "006346": { - "activation_energy_pred": 96.02556320652366, - "activation_energy_ref": 95.15768225793727, - "activation_energy_abs_error": 0.8678809485863894, - "enthalpy_of_reaction_pred": 16.709889282181393, - "enthalpy_of_reaction_ref": 17.219716955150943, - "enthalpy_of_reaction_abs_error": 0.5098276729695499 - }, - "010223": { - "activation_energy_pred": 63.213826435414376, - "activation_energy_ref": 58.297323787992354, - "activation_energy_abs_error": 4.916502647422021, - "enthalpy_of_reaction_pred": 20.15545944412588, - "enthalpy_of_reaction_ref": 20.74290491285501, - "enthalpy_of_reaction_abs_error": 0.5874454687291291 - }, - "007294": { - "activation_energy_pred": 80.23899664744386, - "activation_energy_ref": 81.56705338702886, - "activation_energy_abs_error": 1.3280567395850085, - "enthalpy_of_reaction_pred": 63.461547166021774, - "enthalpy_of_reaction_ref": 58.91806159634143, - "enthalpy_of_reaction_abs_error": 4.5434855696803425 - }, - "004411": { - "activation_energy_pred": 47.596160374523606, - "activation_energy_ref": 47.36942177233868, - "activation_energy_abs_error": 0.22673860218492337, - "enthalpy_of_reaction_pred": -6.89114032391808, - "enthalpy_of_reaction_ref": -2.7719517151417676, - "enthalpy_of_reaction_abs_error": 4.119188608776312 - }, - "001163": { - "activation_energy_pred": 63.7543080294563, - "activation_energy_ref": 65.5016311564832, - "activation_energy_abs_error": 1.7473231270269025, - "enthalpy_of_reaction_pred": 15.67396622695378, - "enthalpy_of_reaction_ref": 17.073556198738515, - "enthalpy_of_reaction_abs_error": 1.399589971784735 - }, - "008441": { - "activation_energy_pred": 79.38323412358295, - "activation_energy_ref": 79.13221725649782, - "activation_energy_abs_error": 0.25101686708512716, - "enthalpy_of_reaction_pred": 74.00093824966461, - "enthalpy_of_reaction_ref": 69.29674857782084, - "enthalpy_of_reaction_abs_error": 4.704189671843778 - }, - "009593": { - "activation_energy_pred": 63.303906701126834, - "activation_energy_ref": 62.36777641766821, - "activation_energy_abs_error": 0.936130283458624, - "enthalpy_of_reaction_pred": -42.76560612782487, - "enthalpy_of_reaction_ref": -43.6195490375394, - "enthalpy_of_reaction_abs_error": 0.853942909714533 - }, - "007409": { - "activation_energy_pred": 100.12421529460698, - "activation_energy_ref": 101.62057560111862, - "activation_energy_abs_error": 1.496360306511633, - "enthalpy_of_reaction_pred": 76.18538469221676, - "enthalpy_of_reaction_ref": 72.86875005648471, - "enthalpy_of_reaction_abs_error": 3.3166346357320435 - }, - "003895": { - "activation_energy_pred": 113.48987471367582, - "activation_energy_ref": 116.42417578570894, - "activation_energy_abs_error": 2.934301072033122, - "enthalpy_of_reaction_pred": 77.88564970676089, - "enthalpy_of_reaction_ref": 77.74106350477086, - "enthalpy_of_reaction_abs_error": 0.14458620199002326 - }, - "002947": { - "activation_energy_pred": 80.5204974776716, - "activation_energy_ref": 90.72919438453391, - "activation_energy_abs_error": 10.208696906862315, - "enthalpy_of_reaction_pred": 76.0390042604995, - "enthalpy_of_reaction_ref": 65.99931737355655, - "enthalpy_of_reaction_abs_error": 10.039686886942945 - }, - "005950": { - "activation_energy_pred": 89.6073442773777, - "activation_energy_ref": 91.82177405670518, - "activation_energy_abs_error": 2.2144297793274745, - "enthalpy_of_reaction_pred": 19.637497916526627, - "enthalpy_of_reaction_ref": 19.05100596146076, - "enthalpy_of_reaction_abs_error": 0.5864919550658669 - }, - "004882": { - "activation_energy_pred": 101.56549954536604, - "activation_energy_ref": 103.3992583565996, - "activation_energy_abs_error": 1.8337588112335652, - "enthalpy_of_reaction_pred": 38.98223496961873, - "enthalpy_of_reaction_ref": 42.96428365111933, - "enthalpy_of_reaction_abs_error": 3.9820486815006007 - }, - "008673": { - "activation_energy_pred": 117.62230690140859, - "activation_energy_ref": 120.0118826336402, - "activation_energy_abs_error": 2.389575732231606, - "enthalpy_of_reaction_pred": 36.64014806214254, - "enthalpy_of_reaction_ref": 36.457086509180954, - "enthalpy_of_reaction_abs_error": 0.18306155296158977 - }, - "002349": { - "activation_energy_pred": 48.98114445921965, - "activation_energy_ref": 50.33688227733364, - "activation_energy_abs_error": 1.3557378181139939, - "enthalpy_of_reaction_pred": 15.989247156801866, - "enthalpy_of_reaction_ref": 16.48907155665802, - "enthalpy_of_reaction_abs_error": 0.499824399856152 - }, - "000846": { - "activation_energy_pred": 67.72909975226503, - "activation_energy_ref": 70.81823177554179, - "activation_energy_abs_error": 3.089132023276761, - "enthalpy_of_reaction_pred": 65.43205297761597, - "enthalpy_of_reaction_ref": 65.98955853481311, - "enthalpy_of_reaction_abs_error": 0.5575055571971461 - }, - "001994": { - "activation_energy_pred": 97.48936752366717, - "activation_energy_ref": 95.73945474147331, - "activation_energy_abs_error": 1.74991278219386, - "enthalpy_of_reaction_pred": 28.9270253139548, - "enthalpy_of_reaction_ref": 28.321700195374433, - "enthalpy_of_reaction_abs_error": 0.6053251185803674 - }, - "005508": { - "activation_energy_pred": 96.04808327290812, - "activation_energy_ref": 100.82922669537948, - "activation_energy_abs_error": 4.781143422471359, - "enthalpy_of_reaction_pred": -0.720642125379527, - "enthalpy_of_reaction_ref": 0.35985351508134045, - "enthalpy_of_reaction_abs_error": 1.0804956404608674 - }, - "008217": { - "activation_energy_pred": 87.44541790123913, - "activation_energy_ref": 86.49660090554971, - "activation_energy_abs_error": 0.9488169956894126, - "enthalpy_of_reaction_pred": 76.05026429370628, - "enthalpy_of_reaction_ref": 67.57021035172511, - "enthalpy_of_reaction_abs_error": 8.480053941981168 - }, - "011934": { - "activation_energy_pred": 128.5445391141693, - "activation_energy_ref": 131.16657001621206, - "activation_energy_abs_error": 2.622030902042752, - "enthalpy_of_reaction_pred": 56.72804730705684, - "enthalpy_of_reaction_ref": 49.49152488820255, - "enthalpy_of_reaction_abs_error": 7.2365224188542925 - }, - "006983": { - "activation_energy_pred": 85.50869218929438, - "activation_energy_ref": 88.9792471693363, - "activation_energy_abs_error": 3.470554980041925, - "enthalpy_of_reaction_pred": 57.60632989733131, - "enthalpy_of_reaction_ref": 41.468708561587846, - "enthalpy_of_reaction_abs_error": 16.13762133574346 - }, - "007851": { - "activation_energy_pred": 89.65238441020483, - "activation_energy_ref": 89.63359896474867, - "activation_energy_abs_error": 0.018785445456160232, - "enthalpy_of_reaction_pred": 27.6996816941828, - "enthalpy_of_reaction_ref": 27.42098844051361, - "enthalpy_of_reaction_abs_error": 0.2786932536691893 - }, - "008025": { - "activation_energy_pred": 48.62082339654444, - "activation_energy_ref": 43.99578927163384, - "activation_energy_abs_error": 4.625034124910599, - "enthalpy_of_reaction_pred": 12.11579573288327, - "enthalpy_of_reaction_ref": 9.532078903226648, - "enthalpy_of_reaction_abs_error": 2.5837168296566233 - }, - "011108": { - "activation_energy_pred": 70.12748682577512, - "activation_energy_ref": 77.70476936211344, - "activation_energy_abs_error": 7.577282536338316, - "enthalpy_of_reaction_pred": -13.669680315739242, - "enthalpy_of_reaction_ref": -8.215895462635672, - "enthalpy_of_reaction_abs_error": 5.453784853103571 - }, - "008819": { - "activation_energy_pred": 48.800983927882044, - "activation_energy_ref": 49.84486736523104, - "activation_energy_abs_error": 1.0438834373489954, - "enthalpy_of_reaction_pred": 10.651991415739758, - "enthalpy_of_reaction_ref": 10.4354491646518, - "enthalpy_of_reaction_abs_error": 0.216542251087958 - }, - "000248": { - "activation_energy_pred": 96.39714430240565, - "activation_energy_ref": 100.99118230392924, - "activation_energy_abs_error": 4.594038001523586, - "enthalpy_of_reaction_pred": 29.411206741962815, - "enthalpy_of_reaction_ref": 28.147723137342837, - "enthalpy_of_reaction_abs_error": 1.263483604619978 - }, - "001960": { - "activation_energy_pred": 75.25080193587928, - "activation_energy_ref": 76.93473343842197, - "activation_energy_abs_error": 1.6839315025426913, - "enthalpy_of_reaction_pred": 24.817113192693796, - "enthalpy_of_reaction_ref": 26.307122267287923, - "enthalpy_of_reaction_abs_error": 1.490009074594127 - }, - "009331": { - "activation_energy_pred": 107.80355794314528, - "activation_energy_ref": 111.8608061990235, - "activation_energy_abs_error": 4.057248255878221, - "enthalpy_of_reaction_pred": 48.37310266593704, - "enthalpy_of_reaction_ref": 50.92317872750573, - "enthalpy_of_reaction_abs_error": 2.5500760615686886 - }, - "006379": { - "activation_energy_pred": 66.86207719513914, - "activation_energy_ref": 70.9604498273111, - "activation_energy_abs_error": 4.098372632171959, - "enthalpy_of_reaction_pred": 17.790852470236132, - "enthalpy_of_reaction_ref": 19.67293679076829, - "enthalpy_of_reaction_abs_error": 1.882084320532158 - }, - "009103": { - "activation_energy_pred": 69.04652363769128, - "activation_energy_ref": 71.13186595655861, - "activation_energy_abs_error": 2.0853423188673332, - "enthalpy_of_reaction_pred": -9.323307497077622, - "enthalpy_of_reaction_ref": -10.129386387212435, - "enthalpy_of_reaction_abs_error": 0.8060788901348133 - }, - "006977": { - "activation_energy_pred": 93.59339603336412, - "activation_energy_ref": 104.57505695158034, - "activation_energy_abs_error": 10.981660918216221, - "enthalpy_of_reaction_pred": 40.71628008381231, - "enthalpy_of_reaction_ref": 36.39518226252403, - "enthalpy_of_reaction_abs_error": 4.3210978212882765 - }, - "010812": { - "activation_energy_pred": 102.02716090693139, - "activation_energy_ref": 106.4331391681917, - "activation_energy_abs_error": 4.405978261260316, - "enthalpy_of_reaction_pred": 66.00631467127823, - "enthalpy_of_reaction_ref": 68.51203282352071, - "enthalpy_of_reaction_abs_error": 2.50571815224248 - }, - "003439": { - "activation_energy_pred": 66.10765497013927, - "activation_energy_ref": 67.65243912747246, - "activation_energy_abs_error": 1.544784157333197, - "enthalpy_of_reaction_pred": 12.442336695967242, - "enthalpy_of_reaction_ref": 14.041847511136439, - "enthalpy_of_reaction_abs_error": 1.5995108151691966 - }, - "007099": { - "activation_energy_pred": 123.02712284174049, - "activation_energy_ref": 123.80746880447259, - "activation_energy_abs_error": 0.780345962732099, - "enthalpy_of_reaction_pred": 72.73981453027227, - "enthalpy_of_reaction_ref": 75.82180652127136, - "enthalpy_of_reaction_abs_error": 3.081991990999086 - }, - "009567": { - "activation_energy_pred": 66.82829709551879, - "activation_energy_ref": 69.10224844669574, - "activation_energy_abs_error": 2.2739513511769474, - "enthalpy_of_reaction_pred": 64.95913158281473, - "enthalpy_of_reaction_ref": 66.40120906458469, - "enthalpy_of_reaction_abs_error": 1.4420774817699566 - }, - "003861": { - "activation_energy_pred": 80.6443578429753, - "activation_energy_ref": 83.8420953025634, - "activation_energy_abs_error": 3.1977374595880974, - "enthalpy_of_reaction_pred": 17.16029061053996, - "enthalpy_of_reaction_ref": 18.666369650803972, - "enthalpy_of_reaction_abs_error": 1.5060790402640123 - }, - "011598": { - "activation_energy_pred": 102.21858147147577, - "activation_energy_ref": 101.14527879579691, - "activation_energy_abs_error": 1.0733026756788604, - "enthalpy_of_reaction_pred": 22.542586484458297, - "enthalpy_of_reaction_ref": 22.558799041522434, - "enthalpy_of_reaction_abs_error": 0.01621255706413649 - }, - "004278": { - "activation_energy_pred": 115.9558219864557, - "activation_energy_ref": 119.17844365700148, - "activation_energy_abs_error": 3.2226216705457773, - "enthalpy_of_reaction_pred": 93.50331576768076, - "enthalpy_of_reaction_ref": 93.21474005578784, - "enthalpy_of_reaction_abs_error": 0.28857571189291775 - }, - "005198": { - "activation_energy_pred": 81.77036116388626, - "activation_energy_ref": 83.56292576037231, - "activation_energy_abs_error": 1.792564596486045, - "enthalpy_of_reaction_pred": 44.8374522383092, - "enthalpy_of_reaction_ref": 46.01422506509698, - "enthalpy_of_reaction_abs_error": 1.1767728267877828 - }, - "001538": { - "activation_energy_pred": 94.46041859044635, - "activation_energy_ref": 97.00859448882693, - "activation_energy_abs_error": 2.5481758983805776, - "enthalpy_of_reaction_pred": 87.04005670570768, - "enthalpy_of_reaction_ref": 90.92809931832016, - "enthalpy_of_reaction_abs_error": 3.8880426126124803 - }, - "004876": { - "activation_energy_pred": 109.71776358867646, - "activation_energy_ref": 116.86516821812256, - "activation_energy_abs_error": 7.1474046294461, - "enthalpy_of_reaction_pred": 96.16068360500503, - "enthalpy_of_reaction_ref": 92.86512172181392, - "enthalpy_of_reaction_abs_error": 3.2955618831911124 - }, - "008687": { - "activation_energy_pred": 77.28886794668506, - "activation_energy_ref": 69.05028024746571, - "activation_energy_abs_error": 8.238587699219352, - "enthalpy_of_reaction_pred": 18.353854130691616, - "enthalpy_of_reaction_ref": 19.102613970229868, - "enthalpy_of_reaction_abs_error": 0.748759839538252 - }, - "009755": { - "activation_energy_pred": 80.37411704598344, - "activation_energy_ref": 79.41071749711409, - "activation_energy_abs_error": 0.9633995488693472, - "enthalpy_of_reaction_pred": 56.097485447331565, - "enthalpy_of_reaction_ref": 43.60324094534735, - "enthalpy_of_reaction_abs_error": 12.494244501984213 - }, - "010678": { - "activation_energy_pred": 41.79724327189615, - "activation_energy_ref": 44.134085075580515, - "activation_energy_abs_error": 2.336841803684365, - "enthalpy_of_reaction_pred": -43.666408784571104, - "enthalpy_of_reaction_ref": -42.288282842433546, - "enthalpy_of_reaction_abs_error": 1.378125942137558 - }, - "009309": { - "activation_energy_pred": 109.6952435222338, - "activation_energy_ref": 113.42339352480485, - "activation_energy_abs_error": 3.7281500025710557, - "enthalpy_of_reaction_pred": 38.17151257855585, - "enthalpy_of_reaction_ref": 34.897435111837694, - "enthalpy_of_reaction_abs_error": 3.274077466718154 - }, - "003633": { - "activation_energy_pred": 72.4132735671883, - "activation_energy_ref": 89.85255696697277, - "activation_energy_abs_error": 17.439283399784472, - "enthalpy_of_reaction_pred": 3.389269995910581, - "enthalpy_of_reaction_ref": 2.8941202751011588, - "enthalpy_of_reaction_abs_error": 0.49514972080942243 - }, - "006341": { - "activation_energy_pred": 80.05883611613535, - "activation_energy_ref": 80.0489793853776, - "activation_energy_abs_error": 0.009856730757746845, - "enthalpy_of_reaction_pred": 81.22987956987345, - "enthalpy_of_reaction_ref": 76.26995915028965, - "enthalpy_of_reaction_abs_error": 4.959920419583796 - }, - "007293": { - "activation_energy_pred": 106.22715329387574, - "activation_energy_ref": 107.31322349517723, - "activation_energy_abs_error": 1.0860702013014816, - "enthalpy_of_reaction_pred": 30.109328800899675, - "enthalpy_of_reaction_ref": 31.2849033625389, - "enthalpy_of_reaction_abs_error": 1.1755745616392232 - }, - "010224": { - "activation_energy_pred": 92.53495291169384, - "activation_energy_ref": 92.65264645690331, - "activation_energy_abs_error": 0.11769354520947672, - "enthalpy_of_reaction_pred": -5.539936338842381, - "enthalpy_of_reaction_ref": -6.268652185157407, - "enthalpy_of_reaction_abs_error": 0.7287158463150263 - }, - "004416": { - "activation_energy_pred": 94.0325373285159, - "activation_energy_ref": 96.43392415728886, - "activation_energy_abs_error": 2.4013868287729565, - "enthalpy_of_reaction_pred": 27.71094172738958, - "enthalpy_of_reaction_ref": 28.110771176521666, - "enthalpy_of_reaction_abs_error": 0.39982944913208485 - }, - "001958": { - "activation_energy_pred": 25.515235251630656, - "activation_energy_ref": 25.811110684735468, - "activation_energy_abs_error": 0.29587543310481124, - "enthalpy_of_reaction_pred": -16.180667721346254, - "enthalpy_of_reaction_ref": -18.08799557024031, - "enthalpy_of_reaction_abs_error": 1.907327848894056 - }, - "001164": { - "activation_energy_pred": 66.27655546827009, - "activation_energy_ref": 68.08666280363104, - "activation_energy_abs_error": 1.8101073353609536, - "enthalpy_of_reaction_pred": 10.787111814250238, - "enthalpy_of_reaction_ref": 12.389792837086134, - "enthalpy_of_reaction_abs_error": 1.6026810228358954 - }, - "004624": { - "activation_energy_pred": 112.35261135958717, - "activation_energy_ref": 116.28688795020571, - "activation_energy_abs_error": 3.9342765906185377, - "enthalpy_of_reaction_pred": 89.49474394528079, - "enthalpy_of_reaction_ref": 91.78789852370392, - "enthalpy_of_reaction_abs_error": 2.2931545784231275 - }, - "000284": { - "activation_energy_pred": 109.9429642528412, - "activation_energy_ref": 112.81098496320192, - "activation_energy_abs_error": 2.8680207103607245, - "enthalpy_of_reaction_pred": 41.97740380320465, - "enthalpy_of_reaction_ref": 41.51657548456569, - "enthalpy_of_reaction_abs_error": 0.4608283186389599 - }, - "001356": { - "activation_energy_pred": 89.53978407810791, - "activation_energy_ref": 89.93283048606827, - "activation_energy_abs_error": 0.3930464079603553, - "enthalpy_of_reaction_pred": 64.67763075258699, - "enthalpy_of_reaction_ref": 66.64952685355092, - "enthalpy_of_reaction_abs_error": 1.9718961009639315 - }, - "003401": { - "activation_energy_pred": 102.42126206922694, - "activation_energy_ref": 107.83479221988819, - "activation_energy_abs_error": 5.413530150661245, - "enthalpy_of_reaction_pred": 93.66095623263391, - "enthalpy_of_reaction_ref": 99.48956109810388, - "enthalpy_of_reaction_abs_error": 5.82860486546997 - }, - "006173": { - "activation_energy_pred": 61.04064002609812, - "activation_energy_ref": 64.05685622015153, - "activation_energy_abs_error": 3.0162161940534133, - "enthalpy_of_reaction_pred": 20.60586077251355, - "enthalpy_of_reaction_ref": 22.393554530484835, - "enthalpy_of_reaction_abs_error": 1.787693757971283 - }, - "009907": { - "activation_energy_pred": 92.64755324381986, - "activation_energy_ref": 94.9298982725013, - "activation_energy_abs_error": 2.2823450286814477, - "enthalpy_of_reaction_pred": -13.151718788139988, - "enthalpy_of_reaction_ref": -10.920932958397316, - "enthalpy_of_reaction_abs_error": 2.230785829742672 - }, - "010016": { - "activation_energy_pred": 43.21600745621254, - "activation_energy_ref": 49.844205154513475, - "activation_energy_abs_error": 6.628197698300937, - "enthalpy_of_reaction_pred": -20.470740373973968, - "enthalpy_of_reaction_ref": -11.543517966347281, - "enthalpy_of_reaction_abs_error": 8.927222407626687 - }, - "005392": { - "activation_energy_pred": 77.3902082455752, - "activation_energy_ref": 77.57007414466352, - "activation_energy_abs_error": 0.17986589908832684, - "enthalpy_of_reaction_pred": 46.26747645586147, - "enthalpy_of_reaction_ref": 41.897423771588365, - "enthalpy_of_reaction_abs_error": 4.370052684273105 - }, - "004240": { - "activation_energy_pred": 62.8309853063256, - "activation_energy_ref": 63.329362425167346, - "activation_energy_abs_error": 0.49837711884174496, - "enthalpy_of_reaction_pred": 25.19995432178257, - "enthalpy_of_reaction_ref": 23.873223071132088, - "enthalpy_of_reaction_abs_error": 1.3267312506504823 - }, - "001732": { - "activation_energy_pred": 85.89153331841226, - "activation_energy_ref": 84.30230295285583, - "activation_energy_abs_error": 1.589230365556432, - "enthalpy_of_reaction_pred": 42.788126194267534, - "enthalpy_of_reaction_ref": 43.957065286900615, - "enthalpy_of_reaction_abs_error": 1.1689390926330816 - }, - "003065": { - "activation_energy_pred": 82.02934192767134, - "activation_energy_ref": 80.49273769123829, - "activation_energy_abs_error": 1.5366042364330497, - "enthalpy_of_reaction_pred": 55.568263886496425, - "enthalpy_of_reaction_ref": 56.65627506497549, - "enthalpy_of_reaction_abs_error": 1.0880111784790643 - }, - "010472": { - "activation_energy_pred": 72.7848546630994, - "activation_energy_ref": 73.87519978941418, - "activation_energy_abs_error": 1.0903451263147872, - "enthalpy_of_reaction_pred": 11.800514803064289, - "enthalpy_of_reaction_ref": 12.057938228943385, - "enthalpy_of_reaction_abs_error": 0.2574234258790966 - }, - "003859": { - "activation_energy_pred": 51.255671167426044, - "activation_energy_ref": 53.90048240844044, - "activation_energy_abs_error": 2.644811241014395, - "enthalpy_of_reaction_pred": 17.29541100905044, - "enthalpy_of_reaction_ref": 19.285167827474652, - "enthalpy_of_reaction_abs_error": 1.9897568184242118 - }, - "006517": { - "activation_energy_pred": 59.0250940816768, - "activation_energy_ref": 62.35208102577599, - "activation_energy_abs_error": 3.3269869440991897, - "enthalpy_of_reaction_pred": -19.88521864710492, - "enthalpy_of_reaction_ref": -18.75992246204987, - "enthalpy_of_reaction_abs_error": 1.1252961850550491 - }, - "003257": { - "activation_energy_pred": 88.7515817534877, - "activation_energy_ref": 89.18643780064303, - "activation_energy_abs_error": 0.43485604715533555, - "enthalpy_of_reaction_pred": 73.10013559294748, - "enthalpy_of_reaction_ref": 71.71787939991918, - "enthalpy_of_reaction_abs_error": 1.3822561930282973 - }, - "002385": { - "activation_energy_pred": 85.82397311914247, - "activation_energy_ref": 91.63454632079811, - "activation_energy_abs_error": 5.810573201655643, - "enthalpy_of_reaction_pred": 68.22454121345072, - "enthalpy_of_reaction_ref": 67.43239766737679, - "enthalpy_of_reaction_abs_error": 0.7921435460739303 - }, - "010640": { - "activation_energy_pred": 84.54032933333656, - "activation_energy_ref": 86.47648395653232, - "activation_energy_abs_error": 1.9361546231957618, - "enthalpy_of_reaction_pred": 73.68565731981653, - "enthalpy_of_reaction_ref": 72.23549588181777, - "enthalpy_of_reaction_abs_error": 1.4501614379987586 - }, - "011792": { - "activation_energy_pred": 98.90813170801266, - "activation_energy_ref": 98.68472839478636, - "activation_energy_abs_error": 0.22340331322629936, - "enthalpy_of_reaction_pred": 78.7977123967139, - "enthalpy_of_reaction_ref": 74.50065728460322, - "enthalpy_of_reaction_abs_error": 4.297055112110684 - }, - "006725": { - "activation_energy_pred": 133.56651392538333, - "activation_energy_ref": 136.66861762481858, - "activation_energy_abs_error": 3.102103699435247, - "enthalpy_of_reaction_pred": 104.83090917594382, - "enthalpy_of_reaction_ref": 104.7430050871626, - "enthalpy_of_reaction_abs_error": 0.08790408878121525 - }, - "004072": { - "activation_energy_pred": 69.1591239697882, - "activation_energy_ref": 71.13521183692501, - "activation_energy_abs_error": 1.9760878671368118, - "enthalpy_of_reaction_pred": -6.67719969296013, - "enthalpy_of_reaction_ref": -6.675249130290467, - "enthalpy_of_reaction_abs_error": 0.0019505626696627587 - }, - "001500": { - "activation_energy_pred": 75.2958420687064, - "activation_energy_ref": 73.78042076190468, - "activation_energy_abs_error": 1.515421306801727, - "enthalpy_of_reaction_pred": 40.89644061517902, - "enthalpy_of_reaction_ref": 42.30314653328969, - "enthalpy_of_reaction_abs_error": 1.4067059181106742 - }, - "005366": { - "activation_energy_pred": 94.74191942065954, - "activation_energy_ref": 96.9391275610833, - "activation_energy_abs_error": 2.1972081404237542, - "enthalpy_of_reaction_pred": 44.79241210545297, - "enthalpy_of_reaction_ref": 45.2809201561322, - "enthalpy_of_reaction_abs_error": 0.4885080506792292 - }, - "000614": { - "activation_energy_pred": 38.25033281103242, - "activation_energy_ref": 36.04708852560725, - "activation_energy_abs_error": 2.2032442854251713, - "enthalpy_of_reaction_pred": -48.00152157002594, - "enthalpy_of_reaction_ref": -45.68671188107692, - "enthalpy_of_reaction_abs_error": 2.314809688949026 - }, - "008479": { - "activation_energy_pred": 92.62503317737719, - "activation_energy_ref": 94.87588577298447, - "activation_energy_abs_error": 2.2508525956072845, - "enthalpy_of_reaction_pred": 54.13823966894415, - "enthalpy_of_reaction_ref": 53.33283767270041, - "enthalpy_of_reaction_abs_error": 0.8054019962437451 - }, - "003091": { - "activation_energy_pred": 127.89145718803047, - "activation_energy_ref": 130.87311038956977, - "activation_energy_abs_error": 2.9816532015393022, - "enthalpy_of_reaction_pred": 61.851362417131895, - "enthalpy_of_reaction_ref": 62.69421091294498, - "enthalpy_of_reaction_abs_error": 0.8428484958130866 - }, - "002143": { - "activation_energy_pred": 52.75325558424811, - "activation_energy_ref": 53.495189804496476, - "activation_energy_abs_error": 0.7419342202483676, - "enthalpy_of_reaction_pred": -23.84875033670687, - "enthalpy_of_reaction_ref": -24.35659786837641, - "enthalpy_of_reaction_abs_error": 0.5078475316695403 - }, - "010486": { - "activation_energy_pred": 88.84166201914195, - "activation_energy_ref": 88.2363770082884, - "activation_energy_abs_error": 0.6052850108535495, - "enthalpy_of_reaction_pred": 68.4835219772358, - "enthalpy_of_reaction_ref": 67.93092273903312, - "enthalpy_of_reaction_abs_error": 0.5525992382026743 - }, - "007431": { - "activation_energy_pred": 85.33979169113445, - "activation_energy_ref": 85.94517954817275, - "activation_energy_abs_error": 0.6053878570382949, - "enthalpy_of_reaction_pred": 75.21702183622983, - "enthalpy_of_reaction_ref": 75.10885519508156, - "enthalpy_of_reaction_abs_error": 0.1081666411482729 - }, - "011554": { - "activation_energy_pred": 62.583264575718204, - "activation_energy_ref": 62.52732489997288, - "activation_energy_abs_error": 0.05593967574532144, - "enthalpy_of_reaction_pred": 34.05034042405896, - "enthalpy_of_reaction_ref": 34.76019835565239, - "enthalpy_of_reaction_abs_error": 0.709857931593433 - }, - "009799": { - "activation_energy_pred": 74.4400795448164, - "activation_energy_ref": 77.44927236298099, - "activation_energy_abs_error": 3.0091928181645926, - "enthalpy_of_reaction_pred": 55.71464431824279, - "enthalpy_of_reaction_ref": 51.13378721449408, - "enthalpy_of_reaction_abs_error": 4.580857103748713 - }, - "002371": { - "activation_energy_pred": 87.6480984990194, - "activation_energy_ref": 87.41629450756591, - "activation_energy_abs_error": 0.2318039914534893, - "enthalpy_of_reaction_pred": 85.84649318555603, - "enthalpy_of_reaction_ref": 86.41478352504782, - "enthalpy_of_reaction_abs_error": 0.5682903394917957 - }, - "007603": { - "activation_energy_pred": 78.09959033774794, - "activation_energy_ref": 79.71838726350688, - "activation_energy_abs_error": 1.618796925758943, - "enthalpy_of_reaction_pred": -4.481493217201205, - "enthalpy_of_reaction_ref": -2.1330291221674997, - "enthalpy_of_reaction_abs_error": 2.3484640950337052 - }, - "011766": { - "activation_energy_pred": 119.42391221484286, - "activation_energy_ref": 121.2240944725927, - "activation_energy_abs_error": 1.8001822577498388, - "enthalpy_of_reaction_pred": 19.705058115767315, - "enthalpy_of_reaction_ref": 21.225987667188747, - "enthalpy_of_reaction_abs_error": 1.5209295514214318 - }, - "005154": { - "activation_energy_pred": 89.26954328108695, - "activation_energy_ref": 88.44297991428175, - "activation_energy_abs_error": 0.8265633668052033, - "enthalpy_of_reaction_pred": 27.91362232514075, - "enthalpy_of_reaction_ref": 27.6737796816451, - "enthalpy_of_reaction_abs_error": 0.2398426434956491 - }, - "004086": { - "activation_energy_pred": 98.00732905129553, - "activation_energy_ref": 99.59170777676627, - "activation_energy_abs_error": 1.5843787254707422, - "enthalpy_of_reaction_pred": 49.161304990557255, - "enthalpy_of_reaction_ref": 49.46238523183274, - "enthalpy_of_reaction_abs_error": 0.3010802412754856 - }, - "005968": { - "activation_energy_pred": 75.65616313138162, - "activation_energy_ref": 77.96639185742242, - "activation_energy_abs_error": 2.3102287260408048, - "enthalpy_of_reaction_pred": 17.07021034488571, - "enthalpy_of_reaction_ref": 18.360890331619885, - "enthalpy_of_reaction_abs_error": 1.290679986734176 - }, - "000426": { - "activation_energy_pred": 89.57356417772826, - "activation_energy_ref": 90.13393226760672, - "activation_energy_abs_error": 0.560368089878466, - "enthalpy_of_reaction_pred": 81.0722391049203, - "enthalpy_of_reaction_ref": 77.89492587282439, - "enthalpy_of_reaction_abs_error": 3.177313232095912 - }, - "002715": { - "activation_energy_pred": 86.9049363071972, - "activation_energy_ref": 88.75980115294806, - "activation_energy_abs_error": 1.8548648457508534, - "enthalpy_of_reaction_pred": 64.83527121754014, - "enthalpy_of_reaction_ref": 62.77590473685996, - "enthalpy_of_reaction_abs_error": 2.0593664806801826 - }, - "011302": { - "activation_energy_pred": 56.77308743985486, - "activation_energy_ref": 60.10064764734125, - "activation_energy_abs_error": 3.3275602074863855, - "enthalpy_of_reaction_pred": 46.63905755174346, - "enthalpy_of_reaction_ref": 45.27461839246098, - "enthalpy_of_reaction_abs_error": 1.3644391592824832 - }, - "007267": { - "activation_energy_pred": 81.83792136315606, - "activation_energy_ref": 84.24244394782, - "activation_energy_abs_error": 2.404522584663937, - "enthalpy_of_reaction_pred": 77.08618734893389, - "enthalpy_of_reaction_ref": 74.77091870261938, - "enthalpy_of_reaction_abs_error": 2.3152686463145074 - }, - "005530": { - "activation_energy_pred": 66.38915580039611, - "activation_energy_ref": 68.23065356959705, - "activation_energy_abs_error": 1.8414977692009415, - "enthalpy_of_reaction_pred": 54.08193950293935, - "enthalpy_of_reaction_ref": 53.525818980066106, - "enthalpy_of_reaction_abs_error": 0.5561205228732433 - }, - "000042": { - "activation_energy_pred": 53.57523800851777, - "activation_energy_ref": 55.687847823952325, - "activation_energy_abs_error": 2.1126098154345527, - "enthalpy_of_reaction_pred": 20.60586077251355, - "enthalpy_of_reaction_ref": 21.339059912919765, - "enthalpy_of_reaction_abs_error": 0.7331991404062137 - }, - "001190": { - "activation_energy_pred": 104.18908728304086, - "activation_energy_ref": 113.81824600306572, - "activation_energy_abs_error": 9.629158720024861, - "enthalpy_of_reaction_pred": 21.20264253258938, - "enthalpy_of_reaction_ref": 28.85746249364456, - "enthalpy_of_reaction_abs_error": 7.654819961055182 - }, - "005702": { - "activation_energy_pred": 56.08622541409568, - "activation_energy_ref": 61.67766718851635, - "activation_energy_abs_error": 5.591441774420673, - "enthalpy_of_reaction_pred": 47.9677414704056, - "enthalpy_of_reaction_ref": 44.91520005516941, - "enthalpy_of_reaction_abs_error": 3.052541415236192 - }, - "000270": { - "activation_energy_pred": 66.95215746082249, - "activation_energy_ref": 70.27706724844757, - "activation_energy_abs_error": 3.3249097876250744, - "enthalpy_of_reaction_pred": -29.0508856792585, - "enthalpy_of_reaction_ref": -28.6884709354199, - "enthalpy_of_reaction_abs_error": 0.36241474383859895 - }, - "002527": { - "activation_energy_pred": 63.30390670109773, - "activation_energy_ref": 62.39500951208174, - "activation_energy_abs_error": 0.9088971890159883, - "enthalpy_of_reaction_pred": 66.44545596640091, - "enthalpy_of_reaction_ref": 50.56847022508737, - "enthalpy_of_reaction_abs_error": 15.876985741313547 - }, - "007869": { - "activation_energy_pred": 59.880856605566805, - "activation_energy_ref": 61.696047003089916, - "activation_energy_abs_error": 1.8151903975231107, - "enthalpy_of_reaction_pred": 41.18920147858444, - "enthalpy_of_reaction_ref": 43.42747090457124, - "enthalpy_of_reaction_abs_error": 2.2382694259868003 - }, - "006187": { - "activation_energy_pred": 78.42613130080281, - "activation_energy_ref": 80.70315372108598, - "activation_energy_abs_error": 2.277022420283174, - "enthalpy_of_reaction_pred": 73.78699761867756, - "enthalpy_of_reaction_ref": 77.9183778463339, - "enthalpy_of_reaction_abs_error": 4.1313802276563365 - }, - "011130": { - "activation_energy_pred": 115.56172082416015, - "activation_energy_ref": 121.07680645823712, - "activation_energy_abs_error": 5.515085634076968, - "enthalpy_of_reaction_pred": 112.65663225622848, - "enthalpy_of_reaction_ref": 114.52192054330953, - "enthalpy_of_reaction_abs_error": 1.8652882870810572 - }, - "008821": { - "activation_energy_pred": 109.37996259241481, - "activation_energy_ref": 112.731382502825, - "activation_energy_abs_error": 3.3514199104101863, - "enthalpy_of_reaction_pred": 60.46637833243585, - "enthalpy_of_reaction_ref": 63.865340335672954, - "enthalpy_of_reaction_abs_error": 3.398962003237102 - }, - "007055": { - "activation_energy_pred": 102.08346107296529, - "activation_energy_ref": 101.23371458123438, - "activation_energy_abs_error": 0.8497464917309117, - "enthalpy_of_reaction_pred": 56.30016604508273, - "enthalpy_of_reaction_ref": 56.03557785641169, - "enthalpy_of_reaction_abs_error": 0.2645881886710413 - }, - "004871": { - "activation_energy_pred": 80.23899664747296, - "activation_energy_ref": 84.24737083827495, - "activation_energy_abs_error": 4.008374190801987, - "enthalpy_of_reaction_pred": 19.93025877996115, - "enthalpy_of_reaction_ref": 19.65915731069981, - "enthalpy_of_reaction_abs_error": 0.27110146926133893 - }, - "008680": { - "activation_energy_pred": 121.33811786037404, - "activation_energy_ref": 126.5781372000638, - "activation_energy_abs_error": 5.240019339689752, - "enthalpy_of_reaction_pred": 74.87922083996818, - "enthalpy_of_reaction_ref": 73.14608620427316, - "enthalpy_of_reaction_abs_error": 1.7331346356950235 - }, - "003268": { - "activation_energy_pred": 110.56226607935969, - "activation_energy_ref": 116.34567604764015, - "activation_energy_abs_error": 5.783409968280466, - "enthalpy_of_reaction_pred": 2.9839088003791403, - "enthalpy_of_reaction_ref": 2.8805312442127615, - "enthalpy_of_reaction_abs_error": 0.10337755616637878 - }, - "009752": { - "activation_energy_pred": 70.44276775562321, - "activation_energy_ref": 75.091099375888, - "activation_energy_abs_error": 4.648331620264798, - "enthalpy_of_reaction_pred": 14.593003038899042, - "enthalpy_of_reaction_ref": 13.577294608869124, - "enthalpy_of_reaction_abs_error": 1.0157084300299175 - }, - "009560": { - "activation_energy_pred": 93.6046560665709, - "activation_energy_ref": 107.648806450743, - "activation_energy_abs_error": 14.044150384172099, - "enthalpy_of_reaction_pred": 71.3097903126909, - "enthalpy_of_reaction_ref": 66.05995580813033, - "enthalpy_of_reaction_abs_error": 5.249834504560567 - }, - "002188": { - "activation_energy_pred": 94.47167862366769, - "activation_energy_ref": 91.50229493895313, - "activation_energy_abs_error": 2.9693836847145576, - "enthalpy_of_reaction_pred": 26.48359810761758, - "enthalpy_of_reaction_ref": 26.802094819722697, - "enthalpy_of_reaction_abs_error": 0.3184967121051159 - }, - "003866": { - "activation_energy_pred": 62.200423446600325, - "activation_energy_ref": 63.96378847362939, - "activation_energy_abs_error": 1.7633650270290673, - "enthalpy_of_reaction_pred": 42.69804592858418, - "enthalpy_of_reaction_ref": 44.108959346136544, - "enthalpy_of_reaction_abs_error": 1.410913417552365 - }, - "006528": { - "activation_energy_pred": 87.89581922959769, - "activation_energy_ref": 89.63198871273198, - "activation_energy_abs_error": 1.7361694831342902, - "enthalpy_of_reaction_pred": 71.59129114294774, - "enthalpy_of_reaction_ref": 73.11285286446218, - "enthalpy_of_reaction_abs_error": 1.5215617215144448 - }, - "006970": { - "activation_energy_pred": 59.31785494511132, - "activation_energy_ref": 62.801425358018605, - "activation_energy_abs_error": 3.4835704129072838, - "enthalpy_of_reaction_pred": 21.236422632209724, - "enthalpy_of_reaction_ref": 21.59544715966331, - "enthalpy_of_reaction_abs_error": 0.3590245274535846 - }, - "009104": { - "activation_energy_pred": 61.93018264960847, - "activation_energy_ref": 64.8029923796712, - "activation_energy_abs_error": 2.872809730062727, - "enthalpy_of_reaction_pred": 35.288944077066844, - "enthalpy_of_reaction_ref": 36.08925665868446, - "enthalpy_of_reaction_abs_error": 0.800312581617618 - }, - "010815": { - "activation_energy_pred": 70.25134719107882, - "activation_energy_ref": 71.4761791373603, - "activation_energy_abs_error": 1.2248319462814834, - "enthalpy_of_reaction_pred": 67.45885895524407, - "enthalpy_of_reaction_ref": 68.406505500403, - "enthalpy_of_reaction_abs_error": 0.947646545158932 - }, - "009938": { - "activation_energy_pred": 84.90065039598267, - "activation_energy_ref": 84.57458884184598, - "activation_energy_abs_error": 0.326061554136686, - "enthalpy_of_reaction_pred": 0.6305618596961722, - "enthalpy_of_reaction_ref": 0.33057687344262376, - "enthalpy_of_reaction_abs_error": 0.2999849862535484 - }, - "010029": { - "activation_energy_pred": 77.04114721610676, - "activation_energy_ref": 80.2157638046483, - "activation_energy_abs_error": 3.1746165885415394, - "enthalpy_of_reaction_pred": 67.5601992541051, - "enthalpy_of_reaction_ref": 66.3341527771554, - "enthalpy_of_reaction_abs_error": 1.2260464769497048 - }, - "001369": { - "activation_energy_pred": 88.77410181990126, - "activation_energy_ref": 98.92493330224534, - "activation_energy_abs_error": 10.150831482344074, - "enthalpy_of_reaction_pred": 24.569392462057294, - "enthalpy_of_reaction_ref": 24.529080136184348, - "enthalpy_of_reaction_abs_error": 0.04031232587294653 - }, - "004429": { - "activation_energy_pred": 123.99548569772742, - "activation_energy_ref": 127.69461895813583, - "activation_energy_abs_error": 3.6991332604084164, - "enthalpy_of_reaction_pred": 51.706072495813714, - "enthalpy_of_reaction_ref": 49.48458701814525, - "enthalpy_of_reaction_abs_error": 2.221485477668466 - }, - "001967": { - "activation_energy_pred": 74.87922083999729, - "activation_energy_ref": 79.3548681519751, - "activation_energy_abs_error": 4.475647311977809, - "enthalpy_of_reaction_pred": 19.006936056830455, - "enthalpy_of_reaction_ref": 10.362058859609533, - "enthalpy_of_reaction_abs_error": 8.644877197220922 - }, - "000089": { - "activation_energy_pred": 100.37193602518528, - "activation_energy_ref": 102.18402549889288, - "activation_energy_abs_error": 1.8120894737076014, - "enthalpy_of_reaction_pred": 102.9392235968262, - "enthalpy_of_reaction_ref": 97.62375856997096, - "enthalpy_of_reaction_abs_error": 5.315465026855236 - }, - "009336": { - "activation_energy_pred": 103.34458479235764, - "activation_energy_ref": 104.93821813177783, - "activation_energy_abs_error": 1.5936333394201938, - "enthalpy_of_reaction_pred": 65.64599360857392, - "enthalpy_of_reaction_ref": 48.32099561553332, - "enthalpy_of_reaction_abs_error": 17.324997993040597 - }, - "006984": { - "activation_energy_pred": 96.97140599606792, - "activation_energy_ref": 99.03945911093615, - "activation_energy_abs_error": 2.068053114868235, - "enthalpy_of_reaction_pred": 42.675525862170616, - "enthalpy_of_reaction_ref": 44.79868755154894, - "enthalpy_of_reaction_abs_error": 2.123161689378321 - }, - "011933": { - "activation_energy_pred": 89.26954328111606, - "activation_energy_ref": 92.79451046782196, - "activation_energy_abs_error": 3.524967186705908, - "enthalpy_of_reaction_pred": 79.81111538552796, - "enthalpy_of_reaction_ref": 82.43743685708614, - "enthalpy_of_reaction_abs_error": 2.6263214715581853 - }, - "002518": { - "activation_energy_pred": 117.46466643648455, - "activation_energy_ref": 129.62282974849222, - "activation_energy_abs_error": 12.158163312007673, - "enthalpy_of_reaction_pred": 62.67334484140156, - "enthalpy_of_reaction_ref": 62.95649656030582, - "enthalpy_of_reaction_abs_error": 0.28315171890426427 - }, - "008022": { - "activation_energy_pred": 74.72158037504414, - "activation_energy_ref": 75.87202823616099, - "activation_energy_abs_error": 1.1504478611168452, - "enthalpy_of_reaction_pred": 57.38112923313747, - "enthalpy_of_reaction_ref": 54.1532550752745, - "enthalpy_of_reaction_abs_error": 3.2278741578629706 - }, - "007856": { - "activation_energy_pred": 60.46637833243585, - "activation_energy_ref": 63.01011410536012, - "activation_energy_abs_error": 2.543735772924265, - "enthalpy_of_reaction_pred": 40.62619981812895, - "enthalpy_of_reaction_ref": 40.57704712453415, - "enthalpy_of_reaction_abs_error": 0.049152693594805896 - }, - "000841": { - "activation_energy_pred": 72.42453360039508, - "activation_energy_ref": 68.75648829183774, - "activation_energy_abs_error": 3.668045308557339, - "enthalpy_of_reaction_pred": 15.460025595966727, - "enthalpy_of_reaction_ref": 16.349450201785658, - "enthalpy_of_reaction_abs_error": 0.889424605818931 - }, - "001993": { - "activation_energy_pred": 89.74246467588819, - "activation_energy_ref": 92.70853935123887, - "activation_energy_abs_error": 2.966074675350683, - "enthalpy_of_reaction_pred": -8.580145305284532, - "enthalpy_of_reaction_ref": -7.274717443011468, - "enthalpy_of_reaction_abs_error": 1.3054278622730635 - }, - "008210": { - "activation_energy_pred": 91.76927065348718, - "activation_energy_ref": 91.60221308059408, - "activation_energy_abs_error": 0.16705757289309986, - "enthalpy_of_reaction_pred": 81.5676805661351, - "enthalpy_of_reaction_ref": 78.14932510693325, - "enthalpy_of_reaction_abs_error": 3.418355459201848 - }, - "007258": { - "activation_energy_pred": 70.6904884862015, - "activation_energy_ref": 71.60195895144716, - "activation_energy_abs_error": 0.9114704652456567, - "enthalpy_of_reaction_pred": 34.162940756155876, - "enthalpy_of_reaction_ref": 25.63883618527325, - "enthalpy_of_reaction_abs_error": 8.524104570882628 - }, - "005957": { - "activation_energy_pred": 74.29369911309914, - "activation_energy_ref": 74.71916755891289, - "activation_energy_abs_error": 0.425468445813749, - "enthalpy_of_reaction_pred": 20.515780506830197, - "enthalpy_of_reaction_ref": 20.18769703793805, - "enthalpy_of_reaction_abs_error": 0.3280834688921459 - }, - "000419": { - "activation_energy_pred": 99.49365343488171, - "activation_energy_ref": 102.32844064949313, - "activation_energy_abs_error": 2.834787214611424, - "enthalpy_of_reaction_pred": 97.33172705874313, - "enthalpy_of_reaction_ref": 98.33226631351863, - "enthalpy_of_reaction_abs_error": 1.0005392547755037 - }, - "004885": { - "activation_energy_pred": 83.60574657694087, - "activation_energy_ref": 85.10553958587116, - "activation_energy_abs_error": 1.4997930089302827, - "enthalpy_of_reaction_pred": 47.86640117151546, - "enthalpy_of_reaction_ref": 49.205007963377284, - "enthalpy_of_reaction_abs_error": 1.338606791861821 - }, - "008674": { - "activation_energy_pred": 117.84750756557332, - "activation_energy_ref": 120.7444179650629, - "activation_energy_abs_error": 2.8969103994895704, - "enthalpy_of_reaction_pred": 34.365621353907045, - "enthalpy_of_reaction_ref": 33.959104479145026, - "enthalpy_of_reaction_abs_error": 0.40651687476201914 - }, - "011759": { - "activation_energy_pred": 92.89527397439815, - "activation_energy_ref": 83.27407883026171, - "activation_energy_abs_error": 9.621195144136436, - "enthalpy_of_reaction_pred": 59.63313587495941, - "enthalpy_of_reaction_ref": 58.15299906153814, - "enthalpy_of_reaction_abs_error": 1.480136813421268 - }, - "008446": { - "activation_energy_pred": 93.14299470500555, - "activation_energy_ref": 92.57421304660966, - "activation_energy_abs_error": 0.568781658395892, - "enthalpy_of_reaction_pred": 19.209616654581623, - "enthalpy_of_reaction_ref": 18.177043240197236, - "enthalpy_of_reaction_abs_error": 1.0325734143843874 - }, - "009594": { - "activation_energy_pred": 88.16606002658955, - "activation_energy_ref": 91.91777183301747, - "activation_energy_abs_error": 3.7517118064279202, - "enthalpy_of_reaction_pred": 69.00148350486415, - "enthalpy_of_reaction_ref": 72.75648271711543, - "enthalpy_of_reaction_abs_error": 3.7549992122512776 - }, - "003892": { - "activation_energy_pred": 65.82615413991152, - "activation_energy_ref": 67.01001026266022, - "activation_energy_abs_error": 1.1838561227486935, - "enthalpy_of_reaction_pred": 23.6460697389266, - "enthalpy_of_reaction_ref": 26.03113871612004, - "enthalpy_of_reaction_abs_error": 2.3850689771934412 - }, - "002940": { - "activation_energy_pred": 66.52427619887749, - "activation_energy_ref": 67.41639084249618, - "activation_energy_abs_error": 0.8921146436186973, - "enthalpy_of_reaction_pred": 56.81812757271109, - "enthalpy_of_reaction_ref": 56.05683712364407, - "enthalpy_of_reaction_abs_error": 0.7612904490670189 - }, - "005359": { - "activation_energy_pred": 65.7135538078146, - "activation_energy_ref": 63.74289460477303, - "activation_energy_abs_error": 1.9706592030415777, - "enthalpy_of_reaction_pred": -10.967272345587844, - "enthalpy_of_reaction_ref": -11.727318120043492, - "enthalpy_of_reaction_abs_error": 0.7600457744556479 - }, - "005108": { - "activation_energy_pred": 50.444948776392266, - "activation_energy_ref": 52.63511863647727, - "activation_energy_abs_error": 2.190169860085007, - "enthalpy_of_reaction_pred": 4.436453084344976, - "enthalpy_of_reaction_ref": 4.465120306354947, - "enthalpy_of_reaction_abs_error": 0.028667222009971738 - }, - "005934": { - "activation_energy_pred": 73.97841818325105, - "activation_energy_ref": 75.10046194237657, - "activation_energy_abs_error": 1.1220437591255177, - "enthalpy_of_reaction_pred": 27.42944089716184, - "enthalpy_of_reaction_ref": 26.434099808713654, - "enthalpy_of_reaction_abs_error": 0.9953410884481855 - }, - "008617": { - "activation_energy_pred": 119.46895234769909, - "activation_energy_ref": 120.56169399002101, - "activation_energy_abs_error": 1.0927416423219256, - "enthalpy_of_reaction_pred": 36.66266812858521, - "enthalpy_of_reaction_ref": 38.138795522856526, - "enthalpy_of_reaction_abs_error": 1.476127394271316 - }, - "008425": { - "activation_energy_pred": 124.94132848727168, - "activation_energy_ref": 123.85521957543097, - "activation_energy_abs_error": 1.0861089118407108, - "enthalpy_of_reaction_pred": 96.70116519904695, - "enthalpy_of_reaction_ref": 98.6405181576556, - "enthalpy_of_reaction_abs_error": 1.9393529586086515 - }, - "011508": { - "activation_energy_pred": 78.27975086908555, - "activation_energy_ref": 75.39145087604993, - "activation_energy_abs_error": 2.8882999930356164, - "enthalpy_of_reaction_pred": 38.57687377408729, - "enthalpy_of_reaction_ref": 27.485479469323764, - "enthalpy_of_reaction_abs_error": 11.091394304763526 - }, - "002923": { - "activation_energy_pred": 87.96337942886748, - "activation_energy_ref": 87.10151066651451, - "activation_energy_abs_error": 0.8618687623529695, - "enthalpy_of_reaction_pred": 20.301839875872247, - "enthalpy_of_reaction_ref": 18.274122842849465, - "enthalpy_of_reaction_abs_error": 2.027717033022782 - }, - "000648": { - "activation_energy_pred": 79.13551339297555, - "activation_energy_ref": 81.80214792035986, - "activation_energy_abs_error": 2.6666345273843035, - "enthalpy_of_reaction_pred": 73.55053692130605, - "enthalpy_of_reaction_ref": 74.63801778567722, - "enthalpy_of_reaction_abs_error": 1.087480864371173 - }, - "008041": { - "activation_energy_pred": 50.15218791295774, - "activation_energy_ref": 53.107200836384436, - "activation_energy_abs_error": 2.9550129234266933, - "enthalpy_of_reaction_pred": 15.989247156801866, - "enthalpy_of_reaction_ref": 17.638071168330498, - "enthalpy_of_reaction_abs_error": 1.6488240115286317 - }, - "010882": { - "activation_energy_pred": 64.09210902571795, - "activation_energy_ref": 66.823043194192, - "activation_energy_abs_error": 2.7309341684740502, - "enthalpy_of_reaction_pred": -7.071300855255686, - "enthalpy_of_reaction_ref": -6.40560562085011, - "enthalpy_of_reaction_abs_error": 0.6656952344055753 - }, - "007835": { - "activation_energy_pred": 107.82607800955884, - "activation_energy_ref": 109.62687343169819, - "activation_energy_abs_error": 1.8007954221393447, - "enthalpy_of_reaction_pred": 11.19247300978168, - "enthalpy_of_reaction_ref": 9.744317659846274, - "enthalpy_of_reaction_abs_error": 1.448155349935405 - }, - "011950": { - "activation_energy_pred": 92.53495291172294, - "activation_energy_ref": 91.17699134119903, - "activation_energy_abs_error": 1.357961570523912, - "enthalpy_of_reaction_pred": 7.611782449297607, - "enthalpy_of_reaction_ref": 9.083778307569446, - "enthalpy_of_reaction_abs_error": 1.471995858271839 - }, - "009193": { - "activation_energy_pred": 92.42235257962602, - "activation_energy_ref": 93.58125747030135, - "activation_energy_abs_error": 1.1589048906753305, - "enthalpy_of_reaction_pred": 39.815477427095175, - "enthalpy_of_reaction_ref": 40.19678072701208, - "enthalpy_of_reaction_abs_error": 0.38130329991690814 - }, - "007009": { - "activation_energy_pred": 52.29159422268276, - "activation_energy_ref": 55.05345227237558, - "activation_energy_abs_error": 2.761858049692819, - "enthalpy_of_reaction_pred": 12.498636862001149, - "enthalpy_of_reaction_ref": 14.494283331354382, - "enthalpy_of_reaction_abs_error": 1.9956464693532325 - }, - "000822": { - "activation_energy_pred": 112.7692325883254, - "activation_energy_ref": 118.21328806201927, - "activation_energy_abs_error": 5.444055473693879, - "enthalpy_of_reaction_pred": 52.68569538500742, - "enthalpy_of_reaction_ref": 56.704821894381894, - "enthalpy_of_reaction_abs_error": 4.019126509374473 - }, - "008273": { - "activation_energy_pred": 94.42663849081146, - "activation_energy_ref": 98.5585189248959, - "activation_energy_abs_error": 4.131880434084451, - "enthalpy_of_reaction_pred": 4.0536119552270975, - "enthalpy_of_reaction_ref": 3.9562754025973845, - "enthalpy_of_reaction_abs_error": 0.09733655262971297 - }, - "002749": { - "activation_energy_pred": 60.81543936190428, - "activation_energy_ref": 68.33454943090328, - "activation_energy_abs_error": 7.519110068998998, - "enthalpy_of_reaction_pred": 55.2755030230619, - "enthalpy_of_reaction_ref": 55.83592493145261, - "enthalpy_of_reaction_abs_error": 0.5604219083907083 - }, - "010876": { - "activation_energy_pred": 57.29104896748322, - "activation_energy_ref": 58.74220790847903, - "activation_energy_abs_error": 1.4511589409958106, - "enthalpy_of_reaction_pred": 10.651991415739758, - "enthalpy_of_reaction_ref": 10.387688918330241, - "enthalpy_of_reaction_abs_error": 0.26430249740951695 - }, - "006913": { - "activation_energy_pred": 118.77083028873312, - "activation_energy_ref": 123.88599690599949, - "activation_energy_abs_error": 5.115166617266368, - "enthalpy_of_reaction_pred": 73.34785632355488, - "enthalpy_of_reaction_ref": 72.66021009164979, - "enthalpy_of_reaction_abs_error": 0.6876462319050916 - }, - "009167": { - "activation_energy_pred": 82.1757223594177, - "activation_energy_ref": 81.64937095536152, - "activation_energy_abs_error": 0.5263514040561859, - "enthalpy_of_reaction_pred": 43.71144891739823, - "enthalpy_of_reaction_ref": 44.4445687198895, - "enthalpy_of_reaction_abs_error": 0.7331198024912737 - }, - "008889": { - "activation_energy_pred": 73.2127359250444, - "activation_energy_ref": 77.8743579328293, - "activation_energy_abs_error": 4.661622007784899, - "enthalpy_of_reaction_pred": 49.814386916696094, - "enthalpy_of_reaction_ref": 54.91236875773757, - "enthalpy_of_reaction_abs_error": 5.097981841041474 - }, - "011198": { - "activation_energy_pred": 48.48570299803396, - "activation_energy_ref": 51.96329095389228, - "activation_energy_abs_error": 3.4775879558583256, - "enthalpy_of_reaction_pred": 27.83480209269328, - "enthalpy_of_reaction_ref": 29.754950669710524, - "enthalpy_of_reaction_abs_error": 1.920148577017244 - }, - "004678": { - "activation_energy_pred": 75.59986296534771, - "activation_energy_ref": 75.98565363156376, - "activation_energy_abs_error": 0.38579066621605307, - "enthalpy_of_reaction_pred": 18.17369359935401, - "enthalpy_of_reaction_ref": 17.05250501370756, - "enthalpy_of_reaction_abs_error": 1.1211885856464505 - }, - "005598": { - "activation_energy_pred": 46.852998182730516, - "activation_energy_ref": 45.87738232212723, - "activation_energy_abs_error": 0.9756158606032841, - "enthalpy_of_reaction_pred": 3.5919505936908536, - "enthalpy_of_reaction_ref": 3.426870151539333, - "enthalpy_of_reaction_abs_error": 0.1650804421515204 - }, - "001904": { - "activation_energy_pred": 92.10707164977794, - "activation_energy_ref": 95.53032033683849, - "activation_energy_abs_error": 3.42324868706055, - "enthalpy_of_reaction_pred": 3.0514689996489324, - "enthalpy_of_reaction_ref": 3.201574241044, - "enthalpy_of_reaction_abs_error": 0.15010524139506742 - }, - "001138": { - "activation_energy_pred": 83.0427449165145, - "activation_energy_ref": 93.96204200232751, - "activation_energy_abs_error": 10.919297085813014, - "enthalpy_of_reaction_pred": 79.38323412358295, - "enthalpy_of_reaction_ref": 65.74319198651938, - "enthalpy_of_reaction_abs_error": 13.640042137063574 - }, - "008287": { - "activation_energy_pred": 124.67108769025072, - "activation_energy_ref": 122.68415397050558, - "activation_energy_abs_error": 1.9869337197451387, - "enthalpy_of_reaction_pred": 34.23050095542567, - "enthalpy_of_reaction_ref": 36.39042523896205, - "enthalpy_of_reaction_abs_error": 2.159924283536384 - }, - "009355": { - "activation_energy_pred": 47.08945888010203, - "activation_energy_ref": 48.04736353052431, - "activation_energy_abs_error": 0.9579046504222788, - "enthalpy_of_reaction_pred": 26.393517841934226, - "enthalpy_of_reaction_ref": 24.25355203138315, - "enthalpy_of_reaction_abs_error": 2.1399658105510753 - }, - "010278": { - "activation_energy_pred": 69.20416410261532, - "activation_energy_ref": 67.92886908887886, - "activation_energy_abs_error": 1.2752950137364678, - "enthalpy_of_reaction_pred": -5.044494877627585, - "enthalpy_of_reaction_ref": -6.494865702668903, - "enthalpy_of_reaction_abs_error": 1.4503708250413183 - }, - "004812": { - "activation_energy_pred": 117.66734703423572, - "activation_energy_ref": 119.24409921787446, - "activation_energy_abs_error": 1.576752183638746, - "enthalpy_of_reaction_pred": -1.9592457783874124, - "enthalpy_of_reaction_ref": -3.110042512184009, - "enthalpy_of_reaction_abs_error": 1.1507967337965965 - }, - "009731": { - "activation_energy_pred": 54.633681130129844, - "activation_energy_ref": 60.26558938506059, - "activation_energy_abs_error": 5.6319082549307495, - "enthalpy_of_reaction_pred": -23.375828941934742, - "enthalpy_of_reaction_ref": -24.102431314822752, - "enthalpy_of_reaction_abs_error": 0.72660237288801 - }, - "006779": { - "activation_energy_pred": 65.17307221380179, - "activation_energy_ref": 68.8093628656934, - "activation_energy_abs_error": 3.6362906518916134, - "enthalpy_of_reaction_pred": 61.907662583194906, - "enthalpy_of_reaction_ref": 58.32734471865115, - "enthalpy_of_reaction_abs_error": 3.5803178645437583 - }, - "009503": { - "activation_energy_pred": 82.76124408628675, - "activation_energy_ref": 84.70982672949322, - "activation_energy_abs_error": 1.9485826432064641, - "enthalpy_of_reaction_pred": 63.461547166021774, - "enthalpy_of_reaction_ref": 64.1922206764284, - "enthalpy_of_reaction_abs_error": 0.730673510406632 - }, - "003039": { - "activation_energy_pred": 128.49949898131308, - "activation_energy_ref": 134.67592697538203, - "activation_energy_abs_error": 6.176427994068945, - "enthalpy_of_reaction_pred": 91.94943118482479, - "enthalpy_of_reaction_ref": 95.91879004001385, - "enthalpy_of_reaction_abs_error": 3.969358855189057 - }, - "003805": { - "activation_energy_pred": 68.46100191082223, - "activation_energy_ref": 69.36843017471256, - "activation_energy_abs_error": 0.9074282638903242, - "enthalpy_of_reaction_pred": 60.2524377014488, - "enthalpy_of_reaction_ref": 60.941227807081304, - "enthalpy_of_reaction_abs_error": 0.6887901056325063 - }, - "007499": { - "activation_energy_pred": 77.31138801312773, - "activation_energy_ref": 78.24393458140548, - "activation_energy_abs_error": 0.9325465682777576, - "enthalpy_of_reaction_pred": 31.325412387493998, - "enthalpy_of_reaction_ref": 32.8481036395533, - "enthalpy_of_reaction_abs_error": 1.5226912520593032 - }, - "002776": { - "activation_energy_pred": 49.217605156620266, - "activation_energy_ref": 48.87582616900909, - "activation_energy_abs_error": 0.3417789876111783, - "enthalpy_of_reaction_pred": 43.50876831964706, - "enthalpy_of_reaction_ref": 40.630071108433185, - "enthalpy_of_reaction_abs_error": 2.8786972112138756 - }, - "007204": { - "activation_energy_pred": 60.10605726973154, - "activation_energy_ref": 53.35738621899509, - "activation_energy_abs_error": 6.748671050736448, - "enthalpy_of_reaction_pred": -4.098652088083327, - "enthalpy_of_reaction_ref": -2.538852975645568, - "enthalpy_of_reaction_abs_error": 1.5597991124377586 - }, - "011361": { - "activation_energy_pred": 120.9327566648717, - "activation_energy_ref": 122.690041640657, - "activation_energy_abs_error": 1.7572849757852964, - "enthalpy_of_reaction_pred": 38.23907277782564, - "enthalpy_of_reaction_ref": 39.95497774114483, - "enthalpy_of_reaction_abs_error": 1.7159049633191898 - }, - "005553": { - "activation_energy_pred": 80.98215883926605, - "activation_energy_ref": 80.75998354979674, - "activation_energy_abs_error": 0.22217528946930543, - "enthalpy_of_reaction_pred": 15.201044832181651, - "enthalpy_of_reaction_ref": 25.1735529875441, - "enthalpy_of_reaction_abs_error": 9.972508155362448 - }, - "004481": { - "activation_energy_pred": 124.76116795590497, - "activation_energy_ref": 132.1476920871355, - "activation_energy_abs_error": 7.386524131230544, - "enthalpy_of_reaction_pred": 75.25080193587928, - "enthalpy_of_reaction_ref": 76.08533206454013, - "enthalpy_of_reaction_abs_error": 0.8345301286608446 - }, - "000021": { - "activation_energy_pred": 78.88779266239726, - "activation_energy_ref": 81.71778504774556, - "activation_energy_abs_error": 2.829992385348305, - "enthalpy_of_reaction_pred": 39.297515899466816, - "enthalpy_of_reaction_ref": 71.54732672369573, - "enthalpy_of_reaction_abs_error": 32.249810824228916 - }, - "005761": { - "activation_energy_pred": 98.31134994793683, - "activation_energy_ref": 98.04291907005245, - "activation_energy_abs_error": 0.26843087788438424, - "enthalpy_of_reaction_pred": 73.16769579218817, - "enthalpy_of_reaction_ref": 69.97746919890051, - "enthalpy_of_reaction_abs_error": 3.1902265932876617 - }, - "000213": { - "activation_energy_pred": 40.986520880804164, - "activation_energy_ref": 44.15987822401803, - "activation_energy_abs_error": 3.1733573432138655, - "enthalpy_of_reaction_pred": 8.7828259030357, - "enthalpy_of_reaction_ref": 11.47438750913716, - "enthalpy_of_reaction_abs_error": 2.691561606101459 - }, - "003496": { - "activation_energy_pred": 76.95106695042341, - "activation_energy_ref": 78.75709430294228, - "activation_energy_abs_error": 1.8060273525188677, - "enthalpy_of_reaction_pred": -12.228396065009292, - "enthalpy_of_reaction_ref": -12.729014155193, - "enthalpy_of_reaction_abs_error": 0.500618090183707 - }, - "002544": { - "activation_energy_pred": 65.69103374143015, - "activation_energy_ref": 66.74833844506065, - "activation_energy_abs_error": 1.057304703630507, - "enthalpy_of_reaction_pred": 26.652498605748406, - "enthalpy_of_reaction_ref": 28.435281351354206, - "enthalpy_of_reaction_abs_error": 1.7827827456058003 - }, - "010081": { - "activation_energy_pred": 76.1628646258032, - "activation_energy_ref": 77.22092644279473, - "activation_energy_abs_error": 1.0580618169915397, - "enthalpy_of_reaction_pred": -7.8820232463185675, - "enthalpy_of_reaction_ref": -6.748887489869958, - "enthalpy_of_reaction_abs_error": 1.1331357564486098 - }, - "008842": { - "activation_energy_pred": 72.24437306905747, - "activation_energy_ref": 75.24920966924401, - "activation_energy_abs_error": 3.004836600186536, - "enthalpy_of_reaction_pred": 30.041768601658987, - "enthalpy_of_reaction_ref": 31.534246878465638, - "enthalpy_of_reaction_abs_error": 1.4924782768066507 - }, - "007036": { - "activation_energy_pred": 95.0797204169503, - "activation_energy_ref": 95.99889431966585, - "activation_energy_abs_error": 0.9191739027155563, - "enthalpy_of_reaction_pred": -1.1485233873245306, - "enthalpy_of_reaction_ref": -1.9599545481905807, - "enthalpy_of_reaction_abs_error": 0.81143116086605 - }, - "009990": { - "activation_energy_pred": 90.41806666841148, - "activation_energy_ref": 91.00871332391398, - "activation_energy_abs_error": 0.5906466555024963, - "enthalpy_of_reaction_pred": 70.39772762279608, - "enthalpy_of_reaction_ref": 67.72138710485888, - "enthalpy_of_reaction_abs_error": 2.6763405179372057 - }, - "011153": { - "activation_energy_pred": 73.77573758549988, - "activation_energy_ref": 74.6526235701458, - "activation_energy_abs_error": 0.8768859846459236, - "enthalpy_of_reaction_pred": 16.642329082940705, - "enthalpy_of_reaction_ref": 8.040891799057135, - "enthalpy_of_reaction_abs_error": 8.60143728388357 - }, - "005305": { - "activation_energy_pred": 92.9853542400524, - "activation_energy_ref": 95.67831059699529, - "activation_energy_abs_error": 2.6929563569428865, - "enthalpy_of_reaction_pred": 71.1859299474163, - "enthalpy_of_reaction_ref": 71.2564279003418, - "enthalpy_of_reaction_abs_error": 0.07049795292550698 - }, - "000677": { - "activation_energy_pred": 113.23089394989074, - "activation_energy_ref": 116.95462960505392, - "activation_energy_abs_error": 3.723735655163182, - "enthalpy_of_reaction_pred": 66.06261483731214, - "enthalpy_of_reaction_ref": 67.44008823490003, - "enthalpy_of_reaction_abs_error": 1.3774733975878917 - }, - "002120": { - "activation_energy_pred": 105.10114997296478, - "activation_energy_ref": 107.96094753569923, - "activation_energy_abs_error": 2.8597975627344567, - "enthalpy_of_reaction_pred": 25.4251549859473, - "enthalpy_of_reaction_ref": 26.32406370464014, - "enthalpy_of_reaction_abs_error": 0.8989087186928373 - }, - "006580": { - "activation_energy_pred": 124.87376828803099, - "activation_energy_ref": 128.41335968658677, - "activation_energy_abs_error": 3.5395913985557854, - "enthalpy_of_reaction_pred": 86.74729584227316, - "enthalpy_of_reaction_ref": 87.36715643870411, - "enthalpy_of_reaction_abs_error": 0.6198605964309536 - }, - "011537": { - "activation_energy_pred": 81.41004010121105, - "activation_energy_ref": 84.454563728621, - "activation_energy_abs_error": 3.0445236274099443, - "enthalpy_of_reaction_pred": 69.87976609516772, - "enthalpy_of_reaction_ref": 71.48692467197543, - "enthalpy_of_reaction_abs_error": 1.6071585768077057 - }, - "007452": { - "activation_energy_pred": 101.54297947892337, - "activation_energy_ref": 103.06545294701937, - "activation_energy_abs_error": 1.5224734680959955, - "enthalpy_of_reaction_pred": 41.77472320545348, - "enthalpy_of_reaction_ref": 38.51544533242122, - "enthalpy_of_reaction_abs_error": 3.2592778730322607 - }, - "002312": { - "activation_energy_pred": 47.055678780481685, - "activation_energy_ref": 47.921173827169696, - "activation_energy_abs_error": 0.8654950466880109, - "enthalpy_of_reaction_pred": 13.354399385891156, - "enthalpy_of_reaction_ref": 14.21648941541207, - "enthalpy_of_reaction_abs_error": 0.862090029520914 - }, - "008628": { - "activation_energy_pred": 55.78220451748348, - "activation_energy_ref": 56.69364356648293, - "activation_energy_abs_error": 0.9114390489994548, - "enthalpy_of_reaction_pred": 23.420869074761868, - "enthalpy_of_reaction_ref": 23.07052841805853, - "enthalpy_of_reaction_abs_error": 0.350340656703338 - }, - "011705": { - "activation_energy_pred": 112.66789228943526, - "activation_energy_ref": 121.29791443340946, - "activation_energy_abs_error": 8.630022143974202, - "enthalpy_of_reaction_pred": 39.601536796137225, - "enthalpy_of_reaction_ref": 41.01273496856447, - "enthalpy_of_reaction_abs_error": 1.4111981724272482 - }, - "007660": { - "activation_energy_pred": 103.27702459311695, - "activation_energy_ref": 106.91611587349325, - "activation_energy_abs_error": 3.639091280376306, - "enthalpy_of_reaction_pred": 14.773163570236648, - "enthalpy_of_reaction_ref": 14.271540129353525, - "enthalpy_of_reaction_abs_error": 0.5016234408831224 - }, - "005137": { - "activation_energy_pred": 56.975768037635135, - "activation_energy_ref": 60.34744447891717, - "activation_energy_abs_error": 3.371676441282034, - "enthalpy_of_reaction_pred": 32.046054512873525, - "enthalpy_of_reaction_ref": 33.02075615065405, - "enthalpy_of_reaction_abs_error": 0.9747016377805267 - }, - "000445": { - "activation_energy_pred": 77.06366728252033, - "activation_energy_ref": 76.07266371554579, - "activation_energy_abs_error": 0.9910035669745412, - "enthalpy_of_reaction_pred": 27.65464156132657, - "enthalpy_of_reaction_ref": 24.75990653852932, - "enthalpy_of_reaction_abs_error": 2.8947350227972493 - }, - "001597": { - "activation_energy_pred": 48.62082339654444, - "activation_energy_ref": 52.2745065879426, - "activation_energy_abs_error": 3.6536831913981587, - "enthalpy_of_reaction_pred": 39.70287709499826, - "enthalpy_of_reaction_ref": 44.49074870912591, - "enthalpy_of_reaction_abs_error": 4.787871614127653 - }, - "004223": { - "activation_energy_pred": 94.98964015126694, - "activation_energy_ref": 98.1899436559761, - "activation_energy_abs_error": 3.2003035047091544, - "enthalpy_of_reaction_pred": 73.2127359250153, - "enthalpy_of_reaction_ref": 74.8958157991874, - "enthalpy_of_reaction_abs_error": 1.6830798741721082 - }, - "000683": { - "activation_energy_pred": 121.68717888987157, - "activation_energy_ref": 123.50613324402366, - "activation_energy_abs_error": 1.8189543541520834, - "enthalpy_of_reaction_pred": 53.552717942075105, - "enthalpy_of_reaction_ref": 47.90122436048114, - "enthalpy_of_reaction_abs_error": 5.651493581593968 - }, - "001751": { - "activation_energy_pred": 102.33118180357269, - "activation_energy_ref": 99.70063243608456, - "activation_energy_abs_error": 2.630549367488129, - "enthalpy_of_reaction_pred": 26.629978539334843, - "enthalpy_of_reaction_ref": 26.967441991291707, - "enthalpy_of_reaction_abs_error": 0.33746345195686445 - }, - "003006": { - "activation_energy_pred": 34.906102947948966, - "activation_energy_ref": 36.68822697998257, - "activation_energy_abs_error": 1.7821240320336074, - "enthalpy_of_reaction_pred": 25.93185648036888, - "enthalpy_of_reaction_ref": 27.169170592125738, - "enthalpy_of_reaction_abs_error": 1.2373141117568593 - }, - "006574": { - "activation_energy_pred": 125.84213114398881, - "activation_energy_ref": 129.62819319727714, - "activation_energy_abs_error": 3.786062053288333, - "enthalpy_of_reaction_pred": 21.754384159838082, - "enthalpy_of_reaction_ref": 22.58276977701462, - "enthalpy_of_reaction_abs_error": 0.8283856171765365 - }, - "010411": { - "activation_energy_pred": 103.6148255893786, - "activation_energy_ref": 103.77036951677292, - "activation_energy_abs_error": 0.15554392739431933, - "enthalpy_of_reaction_pred": 48.01278160326183, - "enthalpy_of_reaction_ref": 48.58609846653417, - "enthalpy_of_reaction_abs_error": 0.5733168632723391 - }, - "003234": { - "activation_energy_pred": 97.89472871919861, - "activation_energy_ref": 101.5748893362761, - "activation_energy_abs_error": 3.6801606170774903, - "enthalpy_of_reaction_pred": -2.5560275384632405, - "enthalpy_of_reaction_ref": -0.8034272703516763, - "enthalpy_of_reaction_abs_error": 1.7526002681115642 - }, - "006746": { - "activation_energy_pred": 69.85724602875416, - "activation_energy_ref": 73.42054133064812, - "activation_energy_abs_error": 3.563295301893959, - "enthalpy_of_reaction_pred": -29.703967605397338, - "enthalpy_of_reaction_ref": -30.01713873934932, - "enthalpy_of_reaction_abs_error": 0.3131711339519825 - }, - "007694": { - "activation_energy_pred": 72.80737472951296, - "activation_energy_ref": 75.55132785954629, - "activation_energy_abs_error": 2.743953130033333, - "enthalpy_of_reaction_pred": 64.94787154963706, - "enthalpy_of_reaction_ref": 68.67374175810255, - "enthalpy_of_reaction_abs_error": 3.725870208465494 - }, - "010623": { - "activation_energy_pred": 101.02501795132412, - "activation_energy_ref": 103.80450163828209, - "activation_energy_abs_error": 2.779483686957974, - "enthalpy_of_reaction_pred": 26.190837244183058, - "enthalpy_of_reaction_ref": 26.826917273778236, - "enthalpy_of_reaction_abs_error": 0.6360800295951776 - }, - "004011": { - "activation_energy_pred": 79.59717475457, - "activation_energy_ref": 80.89940799216856, - "activation_energy_abs_error": 1.302233237598557, - "enthalpy_of_reaction_pred": -2.229486575379269, - "enthalpy_of_reaction_ref": -1.943547686067177, - "enthalpy_of_reaction_abs_error": 0.2859388893120922 - }, - "001563": { - "activation_energy_pred": 81.10601920454064, - "activation_energy_ref": 79.55271441448713, - "activation_energy_abs_error": 1.5533047900535166, - "enthalpy_of_reaction_pred": 36.59510792931542, - "enthalpy_of_reaction_ref": 39.62724768984481, - "enthalpy_of_reaction_abs_error": 3.0321397605293896 - }, - "003650": { - "activation_energy_pred": 64.9253514832235, - "activation_energy_ref": 66.99697839736473, - "activation_energy_abs_error": 2.071626914141234, - "enthalpy_of_reaction_pred": 48.13664196856553, - "enthalpy_of_reaction_ref": 51.04499261913588, - "enthalpy_of_reaction_abs_error": 2.9083506505703554 - }, - "002782": { - "activation_energy_pred": 89.11190281616291, - "activation_energy_ref": 100.39403163455427, - "activation_energy_abs_error": 11.282128818391357, - "enthalpy_of_reaction_pred": 46.841738149523735, - "enthalpy_of_reaction_ref": 41.10792928180308, - "enthalpy_of_reaction_abs_error": 5.733808867720654 - }, - "010247": { - "activation_energy_pred": 119.78423327751807, - "activation_energy_ref": 121.36428535505547, - "activation_energy_abs_error": 1.5800520775374025, - "enthalpy_of_reaction_pred": 55.66960418538656, - "enthalpy_of_reaction_ref": 54.30417116099852, - "enthalpy_of_reaction_abs_error": 1.3654330243880395 - }, - "011395": { - "activation_energy_pred": 61.637421786173945, - "activation_energy_ref": 62.66980819994933, - "activation_energy_abs_error": 1.0323864137753844, - "enthalpy_of_reaction_pred": 59.610615808545845, - "enthalpy_of_reaction_ref": 40.07434076917707, - "enthalpy_of_reaction_abs_error": 19.536275039368775 - }, - "006322": { - "activation_energy_pred": 56.457806510006776, - "activation_energy_ref": 57.1324529563135, - "activation_energy_abs_error": 0.6746464463067241, - "enthalpy_of_reaction_pred": 37.24818985542515, - "enthalpy_of_reaction_ref": 32.86029777972726, - "enthalpy_of_reaction_abs_error": 4.387892075697891 - }, - "004475": { - "activation_energy_pred": 132.8458718000038, - "activation_energy_ref": 142.51708301808685, - "activation_energy_abs_error": 9.671211218083045, - "enthalpy_of_reaction_pred": 101.3402988811722, - "enthalpy_of_reaction_ref": 100.85437884298153, - "enthalpy_of_reaction_abs_error": 0.4859200381906703 - }, - "001107": { - "activation_energy_pred": 91.99447131768102, - "activation_energy_ref": 93.51175207618508, - "activation_energy_abs_error": 1.5172807585040573, - "enthalpy_of_reaction_pred": 18.30881399786449, - "enthalpy_of_reaction_ref": 15.52639751060633, - "enthalpy_of_reaction_abs_error": 2.7824164872581605 - }, - "005795": { - "activation_energy_pred": 84.84435022994876, - "activation_energy_ref": 86.18733199403505, - "activation_energy_abs_error": 1.3429817640862893, - "enthalpy_of_reaction_pred": 79.39449415678973, - "enthalpy_of_reaction_ref": 78.6179732613673, - "enthalpy_of_reaction_abs_error": 0.7765208954224363 - }, - "004647": { - "activation_energy_pred": 54.92644199356437, - "activation_energy_ref": 68.82255167106632, - "activation_energy_abs_error": 13.896109677501954, - "enthalpy_of_reaction_pred": 57.24600883462699, - "enthalpy_of_reaction_ref": 53.75916194624733, - "enthalpy_of_reaction_abs_error": 3.4868468883796595 - }, - "001335": { - "activation_energy_pred": 108.70436059986241, - "activation_energy_ref": 110.43283031819738, - "activation_energy_abs_error": 1.7284697183349635, - "enthalpy_of_reaction_pred": 4.571573482855456, - "enthalpy_of_reaction_ref": 3.341200490540359, - "enthalpy_of_reaction_abs_error": 1.2303729923150968 - }, - "010849": { - "activation_energy_pred": 45.9409354927775, - "activation_energy_ref": 61.49163655238226, - "activation_energy_abs_error": 15.550701059604762, - "enthalpy_of_reaction_pred": -30.582250195700908, - "enthalpy_of_reaction_ref": -30.82985176911461, - "enthalpy_of_reaction_abs_error": 0.2476015734137036 - }, - "003462": { - "activation_energy_pred": 75.32962216832675, - "activation_energy_ref": 76.97595346751041, - "activation_energy_abs_error": 1.6463312991836574, - "enthalpy_of_reaction_pred": 24.636952661327086, - "enthalpy_of_reaction_ref": 18.127732041524723, - "enthalpy_of_reaction_abs_error": 6.509220619802363 - }, - "009158": { - "activation_energy_pred": 76.27546495790011, - "activation_energy_ref": 77.82522620185046, - "activation_energy_abs_error": 1.5497612439503428, - "enthalpy_of_reaction_pred": 69.20416410264443, - "enthalpy_of_reaction_ref": 70.51385398654384, - "enthalpy_of_reaction_abs_error": 1.3096898838994093 - }, - "010075": { - "activation_energy_pred": 63.91194849438034, - "activation_energy_ref": 63.958929416985484, - "activation_energy_abs_error": 0.04698092260514386, - "enthalpy_of_reaction_pred": 28.262683354638284, - "enthalpy_of_reaction_ref": 29.296579802321503, - "enthalpy_of_reaction_abs_error": 1.0338964476832189 - }, - "006110": { - "activation_energy_pred": 91.17248889341136, - "activation_energy_ref": 93.45397138240514, - "activation_energy_abs_error": 2.281482488993788, - "enthalpy_of_reaction_pred": 77.13122748176102, - "enthalpy_of_reaction_ref": 78.0332827961829, - "enthalpy_of_reaction_abs_error": 0.9020553144218866 - }, - "009964": { - "activation_energy_pred": 84.9456905288389, - "activation_energy_ref": 86.36897050327389, - "activation_energy_abs_error": 1.4232799744349904, - "enthalpy_of_reaction_pred": 56.04118528129766, - "enthalpy_of_reaction_ref": 56.146790352475364, - "enthalpy_of_reaction_abs_error": 0.10560507117770612 - }, - "009504": { - "activation_energy_pred": 126.99065453131334, - "activation_energy_ref": 129.56458162298077, - "activation_energy_abs_error": 2.5739270916674286, - "enthalpy_of_reaction_pred": 96.31832406992908, - "enthalpy_of_reaction_ref": 95.55653636399074, - "enthalpy_of_reaction_abs_error": 0.7617877059383318 - }, - "010429": { - "activation_energy_pred": 96.88132573038456, - "activation_energy_ref": 96.15397355414461, - "activation_energy_abs_error": 0.7273521762399469, - "enthalpy_of_reaction_pred": 29.86160807032138, - "enthalpy_of_reaction_ref": 30.16544162473292, - "enthalpy_of_reaction_abs_error": 0.3038335544115398 - }, - "003802": { - "activation_energy_pred": 96.92636586324079, - "activation_energy_ref": 98.88826441104175, - "activation_energy_abs_error": 1.9618985478009563, - "enthalpy_of_reaction_pred": -30.007988502038643, - "enthalpy_of_reaction_ref": -29.94262738863472, - "enthalpy_of_reaction_abs_error": 0.06536111340392381 - }, - "001769": { - "activation_energy_pred": 76.98484705007286, - "activation_energy_ref": 75.42081863214844, - "activation_energy_abs_error": 1.564028417924419, - "enthalpy_of_reaction_pred": 74.78914057431393, - "enthalpy_of_reaction_ref": 61.98139029694721, - "enthalpy_of_reaction_abs_error": 12.807750277366722 - }, - "004029": { - "activation_energy_pred": 57.53876969809062, - "activation_energy_ref": 64.03782724699704, - "activation_energy_abs_error": 6.499057548906421, - "enthalpy_of_reaction_pred": 46.50393715323298, - "enthalpy_of_reaction_ref": 46.20566709173727, - "enthalpy_of_reaction_abs_error": 0.2982700614957139 - }, - "004815": { - "activation_energy_pred": 63.551627431676025, - "activation_energy_ref": 65.04690586807556, - "activation_energy_abs_error": 1.4952784363995306, - "enthalpy_of_reaction_pred": -4.053611955256201, - "enthalpy_of_reaction_ref": -2.425648827338591, - "enthalpy_of_reaction_abs_error": 1.62796312791761 - }, - "000489": { - "activation_energy_pred": 104.50436821288895, - "activation_energy_ref": 115.83651004717103, - "activation_energy_abs_error": 11.332141834282083, - "enthalpy_of_reaction_pred": 45.76077496143989, - "enthalpy_of_reaction_ref": 37.31081656864262, - "enthalpy_of_reaction_abs_error": 8.44995839279727 - }, - "009736": { - "activation_energy_pred": 93.00787430649507, - "activation_energy_ref": 99.76752532005776, - "activation_energy_abs_error": 6.759651013562689, - "enthalpy_of_reaction_pred": 24.164031266554957, - "enthalpy_of_reaction_ref": 26.848211618780624, - "enthalpy_of_reaction_abs_error": 2.684180352225667 - }, - "001903": { - "activation_energy_pred": 69.5307050656993, - "activation_energy_ref": 72.65977227824624, - "activation_energy_abs_error": 3.1290672125469428, - "enthalpy_of_reaction_pred": 19.851438547484577, - "enthalpy_of_reaction_ref": 19.06656505825231, - "enthalpy_of_reaction_abs_error": 0.7848734892322682 - }, - "008280": { - "activation_energy_pred": 95.03468028409407, - "activation_energy_ref": 99.81630595956813, - "activation_energy_abs_error": 4.781625675474061, - "enthalpy_of_reaction_pred": 34.92862301436253, - "enthalpy_of_reaction_ref": 38.890306677349145, - "enthalpy_of_reaction_abs_error": 3.9616836629866157 - }, - "003668": { - "activation_energy_pred": 77.73926927504363, - "activation_energy_ref": 79.16714311481337, - "activation_energy_abs_error": 1.4278738397697452, - "enthalpy_of_reaction_pred": 23.544729440036463, - "enthalpy_of_reaction_ref": 24.533512235444505, - "enthalpy_of_reaction_abs_error": 0.9887827954080421 - }, - "009352": { - "activation_energy_pred": 63.40524699998787, - "activation_energy_ref": 72.31311196112074, - "activation_energy_abs_error": 8.907864961132873, - "enthalpy_of_reaction_pred": -31.922194147569826, - "enthalpy_of_reaction_ref": -29.410770207177848, - "enthalpy_of_reaction_abs_error": 2.5114239403919782 - }, - "010871": { - "activation_energy_pred": 66.09639493693248, - "activation_energy_ref": 69.53826636061422, - "activation_energy_abs_error": 3.4418714236817323, - "enthalpy_of_reaction_pred": -27.992442557617323, - "enthalpy_of_reaction_ref": -27.918154703220353, - "enthalpy_of_reaction_abs_error": 0.07428785439697094 - }, - "009160": { - "activation_energy_pred": 66.11891500337515, - "activation_energy_ref": 65.54010087446659, - "activation_energy_abs_error": 0.5788141289085615, - "enthalpy_of_reaction_pred": 32.85677690393641, - "enthalpy_of_reaction_ref": 25.885590095247608, - "enthalpy_of_reaction_abs_error": 6.971186808688799 - }, - "002588": { - "activation_energy_pred": 114.9198989312572, - "activation_energy_ref": 117.70476845902158, - "activation_energy_abs_error": 2.7848695277643856, - "enthalpy_of_reaction_pred": 30.379569597920636, - "enthalpy_of_reaction_ref": 30.161668724147603, - "enthalpy_of_reaction_abs_error": 0.2179008737730328 - }, - "006914": { - "activation_energy_pred": 87.5805382997496, - "activation_energy_ref": 89.86972468430758, - "activation_energy_abs_error": 2.289186384557979, - "enthalpy_of_reaction_pred": 101.29525874834508, - "enthalpy_of_reaction_ref": 81.93801632945542, - "enthalpy_of_reaction_abs_error": 19.357242418889655 - }, - "006128": { - "activation_energy_pred": 87.41163780158968, - "activation_energy_ref": 89.92465083757997, - "activation_energy_abs_error": 2.513013035990298, - "enthalpy_of_reaction_pred": 54.960222093213815, - "enthalpy_of_reaction_ref": 52.82586977517349, - "enthalpy_of_reaction_abs_error": 2.134352318040328 - }, - "000825": { - "activation_energy_pred": 96.94888592965435, - "activation_energy_ref": 112.45783343727817, - "activation_energy_abs_error": 15.508947507623816, - "enthalpy_of_reaction_pred": 39.02727510247496, - "enthalpy_of_reaction_ref": 38.5902871924045, - "enthalpy_of_reaction_abs_error": 0.43698791007045656 - }, - "000019": { - "activation_energy_pred": 124.94132848727168, - "activation_energy_ref": 127.19928420733777, - "activation_energy_abs_error": 2.257955720066093, - "enthalpy_of_reaction_pred": 118.6582299566362, - "enthalpy_of_reaction_ref": 121.18603891096427, - "enthalpy_of_reaction_abs_error": 2.5278089543280657 - }, - "008274": { - "activation_energy_pred": 90.44058673482505, - "activation_energy_ref": 92.70257826248417, - "activation_energy_abs_error": 2.26199152765912, - "enthalpy_of_reaction_pred": 38.03639218007447, - "enthalpy_of_reaction_ref": 37.36789087505895, - "enthalpy_of_reaction_abs_error": 0.6685013050155248 - }, - "011359": { - "activation_energy_pred": 66.0288347376918, - "activation_energy_ref": 62.740442797279684, - "activation_energy_abs_error": 3.2883919404121116, - "enthalpy_of_reaction_pred": 32.4288956419914, - "enthalpy_of_reaction_ref": 34.10262611901271, - "enthalpy_of_reaction_abs_error": 1.6737304770213086 - }, - "007832": { - "activation_energy_pred": 83.07652501613484, - "activation_energy_ref": 84.70050262924633, - "activation_energy_abs_error": 1.6239776131114922, - "enthalpy_of_reaction_pred": 79.42827425641008, - "enthalpy_of_reaction_ref": 79.48409864059067, - "enthalpy_of_reaction_abs_error": 0.0558243841805961 - }, - "010885": { - "activation_energy_pred": 124.53596729174023, - "activation_energy_ref": 127.5488106738485, - "activation_energy_abs_error": 3.012843382108258, - "enthalpy_of_reaction_pred": 71.70389147501555, - "enthalpy_of_reaction_ref": 71.33620989121846, - "enthalpy_of_reaction_abs_error": 0.3676815837970935 - }, - "008046": { - "activation_energy_pred": 100.55209655655199, - "activation_energy_ref": 110.1298644253402, - "activation_energy_abs_error": 9.577767868788214, - "enthalpy_of_reaction_pred": 27.947402424790198, - "enthalpy_of_reaction_ref": 30.756598072795896, - "enthalpy_of_reaction_abs_error": 2.809195648005698 - }, - "009194": { - "activation_energy_pred": 73.77573758549988, - "activation_energy_ref": 77.01889569626655, - "activation_energy_abs_error": 3.2431581107666716, - "enthalpy_of_reaction_pred": 30.627290328528034, - "enthalpy_of_reaction_ref": 30.537467568181455, - "enthalpy_of_reaction_abs_error": 0.08982276034657843 - }, - "011957": { - "activation_energy_pred": 46.098575957730645, - "activation_energy_ref": 46.27916382244439, - "activation_energy_abs_error": 0.18058786471374333, - "enthalpy_of_reaction_pred": 4.458973150787642, - "enthalpy_of_reaction_ref": 5.6015100529184565, - "enthalpy_of_reaction_abs_error": 1.1425369021308143 - }, - "005759": { - "activation_energy_pred": 121.90111952082952, - "activation_energy_ref": 121.49500435887603, - "activation_energy_abs_error": 0.40611516195349395, - "enthalpy_of_reaction_pred": 2.128146276489133, - "enthalpy_of_reaction_ref": 0.12704587721964344, - "enthalpy_of_reaction_abs_error": 2.0011003992694896 - }, - "002118": { - "activation_energy_pred": 121.58583859098144, - "activation_energy_ref": 125.32557010275195, - "activation_energy_abs_error": 3.7397315117705148, - "enthalpy_of_reaction_pred": 95.19232074904721, - "enthalpy_of_reaction_ref": 82.72453071406926, - "enthalpy_of_reaction_abs_error": 12.467790034977952 - }, - "008422": { - "activation_energy_pred": 89.855065007956, - "activation_energy_ref": 92.40559880979708, - "activation_energy_abs_error": 2.550533801841084, - "enthalpy_of_reaction_pred": 16.462168551573996, - "enthalpy_of_reaction_ref": 16.383763359859586, - "enthalpy_of_reaction_abs_error": 0.07840519171440974 - }, - "002924": { - "activation_energy_pred": 91.3301293583645, - "activation_energy_ref": 93.23448037359049, - "activation_energy_abs_error": 1.9043510152259842, - "enthalpy_of_reaction_pred": 75.52104273290024, - "enthalpy_of_reaction_ref": 76.0108933794254, - "enthalpy_of_reaction_abs_error": 0.48985064652515575 - }, - "005933": { - "activation_energy_pred": 57.49372956526349, - "activation_energy_ref": 62.39316363027319, - "activation_energy_abs_error": 4.8994340650097, - "enthalpy_of_reaction_pred": 22.992987812816864, - "enthalpy_of_reaction_ref": 25.108633306983393, - "enthalpy_of_reaction_abs_error": 2.115645494166529 - }, - "008610": { - "activation_energy_pred": 87.60305836616317, - "activation_energy_ref": 91.89563668816118, - "activation_energy_abs_error": 4.292578321998008, - "enthalpy_of_reaction_pred": -10.066469688870711, - "enthalpy_of_reaction_ref": -8.972819952847203, - "enthalpy_of_reaction_abs_error": 1.093649736023508 - }, - "007658": { - "activation_energy_pred": 126.94561439848621, - "activation_energy_ref": 127.23510100349085, - "activation_energy_abs_error": 0.2894866050046403, - "enthalpy_of_reaction_pred": 59.0250940816768, - "enthalpy_of_reaction_ref": 59.005636940855766, - "enthalpy_of_reaction_abs_error": 0.019457140821032226 - }, - "005792": { - "activation_energy_pred": 106.00195262968191, - "activation_energy_ref": 110.28373099782038, - "activation_energy_abs_error": 4.281778368138475, - "enthalpy_of_reaction_pred": 70.04866659329855, - "enthalpy_of_reaction_ref": 70.61434604829992, - "enthalpy_of_reaction_abs_error": 0.5656794550013728 - }, - "004640": { - "activation_energy_pred": 100.58587665617233, - "activation_energy_ref": 101.00215405563358, - "activation_energy_abs_error": 0.41627739946125075, - "enthalpy_of_reaction_pred": 73.0325753937068, - "enthalpy_of_reaction_ref": 76.17312760211644, - "enthalpy_of_reaction_abs_error": 3.1405522084096447 - }, - "001332": { - "activation_energy_pred": 77.80682947434252, - "activation_energy_ref": 84.38362598142703, - "activation_energy_abs_error": 6.576796507084509, - "enthalpy_of_reaction_pred": 27.789761959866155, - "enthalpy_of_reaction_ref": 30.204201252025086, - "enthalpy_of_reaction_abs_error": 2.4144392921589315 - }, - "003465": { - "activation_energy_pred": 117.3745861708012, - "activation_energy_ref": 119.68845616767067, - "activation_energy_abs_error": 2.313869996869471, - "enthalpy_of_reaction_pred": 32.49645584120299, - "enthalpy_of_reaction_ref": 33.267022925050696, - "enthalpy_of_reaction_abs_error": 0.770567083847709 - }, - "010072": { - "activation_energy_pred": 56.0749653808889, - "activation_energy_ref": 58.06414730005781, - "activation_energy_abs_error": 1.9891819191689137, - "enthalpy_of_reaction_pred": 48.418142798764165, - "enthalpy_of_reaction_ref": 49.507132240512874, - "enthalpy_of_reaction_abs_error": 1.0889894417487085 - }, - "009963": { - "activation_energy_pred": 86.25185438108747, - "activation_energy_ref": 87.49462312378455, - "activation_energy_abs_error": 1.2427687426970806, - "enthalpy_of_reaction_pred": 58.124291424959665, - "enthalpy_of_reaction_ref": 42.8888001627347, - "enthalpy_of_reaction_abs_error": 15.235491262224969 - }, - "006117": { - "activation_energy_pred": 108.78318083230988, - "activation_energy_ref": 110.29665053886129, - "activation_energy_abs_error": 1.5134697065514047, - "enthalpy_of_reaction_pred": 7.949583445559256, - "enthalpy_of_reaction_ref": 8.126337941241218, - "enthalpy_of_reaction_abs_error": 0.176754495681962 - }, - "003657": { - "activation_energy_pred": 56.5704068421328, - "activation_energy_ref": 56.931943543604575, - "activation_energy_abs_error": 0.36153670147177763, - "enthalpy_of_reaction_pred": 50.52376900886884, - "enthalpy_of_reaction_ref": 49.6086980336986, - "enthalpy_of_reaction_abs_error": 0.9150709751702379 - }, - "002785": { - "activation_energy_pred": 72.45831370001542, - "activation_energy_ref": 68.9673347932403, - "activation_energy_abs_error": 3.4909789067751262, - "enthalpy_of_reaction_pred": 46.841738149523735, - "enthalpy_of_reaction_ref": 36.47815137397265, - "enthalpy_of_reaction_abs_error": 10.363586775551084 - }, - "010240": { - "activation_energy_pred": 103.23198446026072, - "activation_energy_ref": 105.53010223980527, - "activation_energy_abs_error": 2.2981177795445547, - "enthalpy_of_reaction_pred": 78.8652725959546, - "enthalpy_of_reaction_ref": 76.53765543512418, - "enthalpy_of_reaction_abs_error": 2.327617160830414 - }, - "006325": { - "activation_energy_pred": 82.71620395345963, - "activation_energy_ref": 84.6049905452237, - "activation_energy_abs_error": 1.8887865917640738, - "enthalpy_of_reaction_pred": 32.82299680431606, - "enthalpy_of_reaction_ref": 40.194643429800635, - "enthalpy_of_reaction_abs_error": 7.371646625484573 - }, - "011392": { - "activation_energy_pred": 88.16606002661865, - "activation_energy_ref": 95.28740396100329, - "activation_energy_abs_error": 7.12134393438464, - "enthalpy_of_reaction_pred": 40.9640008143906, - "enthalpy_of_reaction_ref": 46.1836647905875, - "enthalpy_of_reaction_abs_error": 5.219663976196898 - }, - "004472": { - "activation_energy_pred": 60.5564585980901, - "activation_energy_ref": 63.356327447487274, - "activation_energy_abs_error": 2.7998688493971713, - "enthalpy_of_reaction_pred": 50.98543037043419, - "enthalpy_of_reaction_ref": 49.465291981061455, - "enthalpy_of_reaction_abs_error": 1.5201383893727325 - }, - "001100": { - "activation_energy_pred": 91.58911012214958, - "activation_energy_ref": 94.41601998981787, - "activation_energy_abs_error": 2.8269098676682916, - "enthalpy_of_reaction_pred": 18.30881399786449, - "enthalpy_of_reaction_ref": 19.790026477508945, - "enthalpy_of_reaction_abs_error": 1.481212479644455 - }, - "009709": { - "activation_energy_pred": 96.89258576359134, - "activation_energy_ref": 97.21900261205155, - "activation_energy_abs_error": 0.32641684846021235, - "enthalpy_of_reaction_pred": -2.9613887339946814, - "enthalpy_of_reaction_ref": -1.5646077807759866, - "enthalpy_of_reaction_abs_error": 1.3967809532186948 - }, - "003233": { - "activation_energy_pred": 99.23467267106753, - "activation_energy_ref": 102.44011097637122, - "activation_energy_abs_error": 3.2054383053036872, - "enthalpy_of_reaction_pred": 70.61166825375403, - "enthalpy_of_reaction_ref": 74.29900053367601, - "enthalpy_of_reaction_abs_error": 3.687332279921975 - }, - "006741": { - "activation_energy_pred": 131.35954741641763, - "activation_energy_ref": 134.3709571310901, - "activation_energy_abs_error": 3.0114097146724816, - "enthalpy_of_reaction_pred": 24.389231930748792, - "enthalpy_of_reaction_ref": 23.259445660369238, - "enthalpy_of_reaction_abs_error": 1.1297862703795545 - }, - "010624": { - "activation_energy_pred": 109.19980206107721, - "activation_energy_ref": 107.86874706999515, - "activation_energy_abs_error": 1.3310549910820555, - "enthalpy_of_reaction_pred": 23.330788809078513, - "enthalpy_of_reaction_ref": 23.628803872852586, - "enthalpy_of_reaction_abs_error": 0.2980150637740735 - }, - "007693": { - "activation_energy_pred": 76.8384666183556, - "activation_energy_ref": 79.98572047139169, - "activation_energy_abs_error": 3.1472538530360907, - "enthalpy_of_reaction_pred": 37.99135204721824, - "enthalpy_of_reaction_ref": 39.07625636472949, - "enthalpy_of_reaction_abs_error": 1.0849043175112456 - }, - "004016": { - "activation_energy_pred": 68.88888317279634, - "activation_energy_ref": 71.11154707500827, - "activation_energy_abs_error": 2.2226639022119343, - "enthalpy_of_reaction_pred": 68.01060058249277, - "enthalpy_of_reaction_ref": 70.42068728175946, - "enthalpy_of_reaction_abs_error": 2.410086699266685 - }, - "001564": { - "activation_energy_pred": 78.94409282843117, - "activation_energy_ref": 80.24531397767714, - "activation_energy_abs_error": 1.3012211492459755, - "enthalpy_of_reaction_pred": 42.934506625984795, - "enthalpy_of_reaction_ref": 44.80426711461041, - "enthalpy_of_reaction_abs_error": 1.8697604886256158 - }, - "004224": { - "activation_energy_pred": 62.34680387831759, - "activation_energy_ref": 63.43485755709116, - "activation_energy_abs_error": 1.0880536787735764, - "enthalpy_of_reaction_pred": -8.03966371124261, - "enthalpy_of_reaction_ref": -9.382740313507384, - "enthalpy_of_reaction_abs_error": 1.343076602264773 - }, - "000684": { - "activation_energy_pred": 129.15258090742282, - "activation_energy_ref": 133.0532361040532, - "activation_energy_abs_error": 3.900655196630396, - "enthalpy_of_reaction_pred": 72.23311303585069, - "enthalpy_of_reaction_ref": 70.10242634813767, - "enthalpy_of_reaction_abs_error": 2.1306866877130233 - }, - "001756": { - "activation_energy_pred": 74.59772000976955, - "activation_energy_ref": 76.74167965369998, - "activation_energy_abs_error": 2.1439596439304296, - "enthalpy_of_reaction_pred": 58.383272188773844, - "enthalpy_of_reaction_ref": 57.395548028085614, - "enthalpy_of_reaction_abs_error": 0.9877241606882308 - }, - "003001": { - "activation_energy_pred": 105.65289160021348, - "activation_energy_ref": 107.10278048238251, - "activation_energy_abs_error": 1.4498888821690343, - "enthalpy_of_reaction_pred": 28.98332548001781, - "enthalpy_of_reaction_ref": 29.84110388957197, - "enthalpy_of_reaction_abs_error": 0.8577784095541574 - }, - "006573": { - "activation_energy_pred": 100.05665509533719, - "activation_energy_ref": 104.60297158404137, - "activation_energy_abs_error": 4.5463164887041785, - "enthalpy_of_reaction_pred": -0.29276086343452334, - "enthalpy_of_reaction_ref": -0.463771151000401, - "enthalpy_of_reaction_abs_error": 0.17101028756587766 - }, - "010416": { - "activation_energy_pred": 80.6443578430044, - "activation_energy_ref": 82.96255828934954, - "activation_energy_abs_error": 2.318200446345145, - "enthalpy_of_reaction_pred": 71.92909213920939, - "enthalpy_of_reaction_ref": 71.06190423757653, - "enthalpy_of_reaction_abs_error": 0.8671879016328603 - }, - "002315": { - "activation_energy_pred": 60.95055976041476, - "activation_energy_ref": 60.944859078736044, - "activation_energy_abs_error": 0.005700681678717956, - "enthalpy_of_reaction_pred": 32.001014380017295, - "enthalpy_of_reaction_ref": 31.75027409780887, - "enthalpy_of_reaction_abs_error": 0.2507402822084259 - }, - "011702": { - "activation_energy_pred": 97.29794695915189, - "activation_energy_ref": 115.23482693984988, - "activation_energy_abs_error": 17.936879980697995, - "enthalpy_of_reaction_pred": 30.143108900549123, - "enthalpy_of_reaction_ref": 32.43381706811488, - "enthalpy_of_reaction_abs_error": 2.2907081675657537 - }, - "007667": { - "activation_energy_pred": 85.35105172437034, - "activation_energy_ref": 87.6647942115087, - "activation_energy_abs_error": 2.31374248713837, - "enthalpy_of_reaction_pred": 82.73872401987319, - "enthalpy_of_reaction_ref": 83.95121919608209, - "enthalpy_of_reaction_abs_error": 1.212495176208904 - }, - "005130": { - "activation_energy_pred": 48.62082339654444, - "activation_energy_ref": 51.24390087870415, - "activation_energy_abs_error": 2.623077482159715, - "enthalpy_of_reaction_pred": 41.436922209191835, - "enthalpy_of_reaction_ref": 46.22856403308106, - "enthalpy_of_reaction_abs_error": 4.791641823889222 - }, - "000442": { - "activation_energy_pred": 80.30655684671365, - "activation_energy_ref": 96.45189885175205, - "activation_energy_abs_error": 16.1453420050384, - "enthalpy_of_reaction_pred": 30.717370594182285, - "enthalpy_of_reaction_ref": 32.96967135925661, - "enthalpy_of_reaction_abs_error": 2.252300765074324 - }, - "001590": { - "activation_energy_pred": 56.66048710778705, - "activation_energy_ref": 60.65568101184908, - "activation_energy_abs_error": 3.9951939040620346, - "enthalpy_of_reaction_pred": 18.229993765387917, - "enthalpy_of_reaction_ref": 19.580867537326412, - "enthalpy_of_reaction_abs_error": 1.3508737719384953 - }, - "005302": { - "activation_energy_pred": 52.92215608237893, - "activation_energy_ref": 56.87414289507433, - "activation_energy_abs_error": 3.951986812695395, - "enthalpy_of_reaction_pred": 30.559730129287345, - "enthalpy_of_reaction_ref": 31.550208961823955, - "enthalpy_of_reaction_abs_error": 0.9904788325366098 - }, - "000670": { - "activation_energy_pred": 84.40520893479697, - "activation_energy_ref": 85.2403237214312, - "activation_energy_abs_error": 0.8351147866342217, - "enthalpy_of_reaction_pred": 28.8031649486511, - "enthalpy_of_reaction_ref": 28.828763097902993, - "enthalpy_of_reaction_abs_error": 0.0255981492518913 - }, - "002127": { - "activation_energy_pred": 84.49528920048033, - "activation_energy_ref": 85.92158387505333, - "activation_energy_abs_error": 1.4262946745730005, - "enthalpy_of_reaction_pred": 50.354868510738015, - "enthalpy_of_reaction_ref": 49.489984728978015, - "enthalpy_of_reaction_abs_error": 0.8648837817599997 - }, - "011530": { - "activation_energy_pred": 70.24008715784294, - "activation_energy_ref": 76.6860203811957, - "activation_energy_abs_error": 6.4459332233527675, - "enthalpy_of_reaction_pred": 23.195668410568032, - "enthalpy_of_reaction_ref": 21.99446529665147, - "enthalpy_of_reaction_abs_error": 1.2012031139165629 - }, - "006587": { - "activation_energy_pred": 63.7543080294563, - "activation_energy_ref": 61.24372909186059, - "activation_energy_abs_error": 2.51057893759571, - "enthalpy_of_reaction_pred": 22.70022694938234, - "enthalpy_of_reaction_ref": 21.526151102763833, - "enthalpy_of_reaction_abs_error": 1.174075846618507 - }, - "007455": { - "activation_energy_pred": 154.69033622549614, - "activation_energy_ref": 163.19415691847098, - "activation_energy_abs_error": 8.503820692974841, - "enthalpy_of_reaction_pred": 95.77784247591626, - "enthalpy_of_reaction_ref": 86.90933595984825, - "enthalpy_of_reaction_abs_error": 8.86850651606801 - }, - "005766": { - "activation_energy_pred": 73.66313725340297, - "activation_energy_ref": 74.95059762525489, - "activation_energy_abs_error": 1.287460371851921, - "enthalpy_of_reaction_pred": 37.21440975580481, - "enthalpy_of_reaction_ref": 29.71030883162166, - "enthalpy_of_reaction_abs_error": 7.504100924183149 - }, - "000214": { - "activation_energy_pred": 48.71090366219869, - "activation_energy_ref": 47.95384485574323, - "activation_energy_abs_error": 0.7570588064554613, - "enthalpy_of_reaction_pred": 0.4954414611856919, - "enthalpy_of_reaction_ref": 0.7233323405380361, - "enthalpy_of_reaction_abs_error": 0.2278908793523442 - }, - "008079": { - "activation_energy_pred": 116.65394404542167, - "activation_energy_ref": 119.81387459914549, - "activation_energy_abs_error": 3.159930553723825, - "enthalpy_of_reaction_pred": 84.18000827063224, - "enthalpy_of_reaction_ref": 88.623790236481, - "enthalpy_of_reaction_abs_error": 4.443781965848757 - }, - "003491": { - "activation_energy_pred": 68.96770340524381, - "activation_energy_ref": 74.27545650454704, - "activation_energy_abs_error": 5.307753099303227, - "enthalpy_of_reaction_pred": -28.71308468299685, - "enthalpy_of_reaction_ref": -26.323664483148605, - "enthalpy_of_reaction_abs_error": 2.389420199848246 - }, - "002543": { - "activation_energy_pred": 95.44004147965461, - "activation_energy_ref": 95.54254779778421, - "activation_energy_abs_error": 0.1025063181295991, - "enthalpy_of_reaction_pred": 19.70505811579642, - "enthalpy_of_reaction_ref": 17.37226481648395, - "enthalpy_of_reaction_abs_error": 2.3327932993124705 - }, - "007031": { - "activation_energy_pred": 65.30819261231227, - "activation_energy_ref": 62.52535941480892, - "activation_energy_abs_error": 2.7828331975033507, - "enthalpy_of_reaction_pred": -0.6305618596961722, - "enthalpy_of_reaction_ref": -1.8269939550955314, - "enthalpy_of_reaction_abs_error": 1.1964320953993592 - }, - "008845": { - "activation_energy_pred": 67.74035978547181, - "activation_energy_ref": 69.15939635990071, - "activation_energy_abs_error": 1.419036574428901, - "enthalpy_of_reaction_pred": 57.29104896748322, - "enthalpy_of_reaction_ref": 54.241582301590824, - "enthalpy_of_reaction_abs_error": 3.049466665892396 - }, - "010086": { - "activation_energy_pred": 78.6175518653763, - "activation_energy_ref": 79.32917584423558, - "activation_energy_abs_error": 0.7116239788592793, - "enthalpy_of_reaction_pred": 36.302347065880895, - "enthalpy_of_reaction_ref": 37.48846549828886, - "enthalpy_of_reaction_abs_error": 1.1861184324079659 - }, - "011154": { - "activation_energy_pred": 92.37731244676979, - "activation_energy_ref": 91.23051419504918, - "activation_energy_abs_error": 1.146798251720611, - "enthalpy_of_reaction_pred": 62.065303048089845, - "enthalpy_of_reaction_ref": 56.91861725089257, - "enthalpy_of_reaction_abs_error": 5.146685797197279 - }, - "009997": { - "activation_energy_pred": 104.290427581931, - "activation_energy_ref": 107.96071830650908, - "activation_energy_abs_error": 3.6702907245780807, - "enthalpy_of_reaction_pred": 106.24967336028931, - "enthalpy_of_reaction_ref": 62.039907561353175, - "enthalpy_of_reaction_abs_error": 44.20976579893613 - }, - "009399": { - "activation_energy_pred": 96.92636586321169, - "activation_energy_ref": 95.59752848159405, - "activation_energy_abs_error": 1.3288373816176318, - "enthalpy_of_reaction_pred": 21.101302233699244, - "enthalpy_of_reaction_ref": 18.39615717859124, - "enthalpy_of_reaction_abs_error": 2.705145055108005 - }, - "002771": { - "activation_energy_pred": 62.909805538802175, - "activation_energy_ref": 61.84199854783947, - "activation_energy_abs_error": 1.0678069909627084, - "enthalpy_of_reaction_pred": 19.44607735198224, - "enthalpy_of_reaction_ref": 21.59733056658297, - "enthalpy_of_reaction_abs_error": 2.151253214600729 - }, - "007203": { - "activation_energy_pred": 87.26525736990152, - "activation_energy_ref": 88.61603873773129, - "activation_energy_abs_error": 1.350781367829768, - "enthalpy_of_reaction_pred": 67.5601992541051, - "enthalpy_of_reaction_ref": 68.14037541637663, - "enthalpy_of_reaction_abs_error": 0.5801761622715276 - }, - "011366": { - "activation_energy_pred": 109.62768332302221, - "activation_energy_ref": 111.34779626392992, - "activation_energy_abs_error": 1.7201129409077112, - "enthalpy_of_reaction_pred": 34.36562135393615, - "enthalpy_of_reaction_ref": 35.87689792230958, - "enthalpy_of_reaction_abs_error": 1.5112765683734324 - }, - "005554": { - "activation_energy_pred": 85.32853165795677, - "activation_energy_ref": 86.58028487573029, - "activation_energy_abs_error": 1.251753217773512, - "enthalpy_of_reaction_pred": 66.50175613246392, - "enthalpy_of_reaction_ref": 66.74693257288891, - "enthalpy_of_reaction_abs_error": 0.24517644042498432 - }, - "004486": { - "activation_energy_pred": 60.8041793286975, - "activation_energy_ref": 61.623057802033145, - "activation_energy_abs_error": 0.8188784733356442, - "enthalpy_of_reaction_pred": 10.021429556043586, - "enthalpy_of_reaction_ref": 9.65558481143671, - "enthalpy_of_reaction_abs_error": 0.3658447446068749 - }, - "000026": { - "activation_energy_pred": 116.13598251779331, - "activation_energy_ref": 118.22687746942393, - "activation_energy_abs_error": 2.0908949516306166, - "enthalpy_of_reaction_pred": 33.79135966024478, - "enthalpy_of_reaction_ref": 34.90628581889905, - "enthalpy_of_reaction_abs_error": 1.1149261586542707 - }, - "009364": { - "activation_energy_pred": 97.33172705874313, - "activation_energy_ref": 92.7762583514268, - "activation_energy_abs_error": 4.555468707316322, - "enthalpy_of_reaction_pred": 57.56128976450418, - "enthalpy_of_reaction_ref": 62.8171658050851, - "enthalpy_of_reaction_abs_error": 5.255876040580915 - }, - "010249": { - "activation_energy_pred": 102.21858147147577, - "activation_energy_ref": 106.29423932370264, - "activation_energy_abs_error": 4.075657852226868, - "enthalpy_of_reaction_pred": 55.17416272420087, - "enthalpy_of_reaction_ref": 57.86812558397651, - "enthalpy_of_reaction_abs_error": 2.693962859775638 - }, - "001935": { - "activation_energy_pred": 46.571497352502774, - "activation_energy_ref": 46.950396375061246, - "activation_energy_abs_error": 0.3788990225584712, - "enthalpy_of_reaction_pred": 5.292215608234983, - "enthalpy_of_reaction_ref": 6.707972618605709, - "enthalpy_of_reaction_abs_error": 1.4157570103707258 - }, - "001109": { - "activation_energy_pred": 67.89800025039585, - "activation_energy_ref": 68.83026959808194, - "activation_energy_abs_error": 0.9322693476860877, - "enthalpy_of_reaction_pred": 8.985506500786869, - "enthalpy_of_reaction_ref": 9.345409337052843, - "enthalpy_of_reaction_abs_error": 0.35990283626597375 - }, - "004649": { - "activation_energy_pred": 46.301256555481814, - "activation_energy_ref": 38.988988625322236, - "activation_energy_abs_error": 7.312267930159578, - "enthalpy_of_reaction_pred": -2.3420869074761868, - "enthalpy_of_reaction_ref": -2.913021048065275, - "enthalpy_of_reaction_abs_error": 0.5709341405890882 - }, - "009156": { - "activation_energy_pred": 71.29853027951322, - "activation_energy_ref": 72.76332156613353, - "activation_energy_abs_error": 1.4647912866203114, - "enthalpy_of_reaction_pred": 64.83527121754014, - "enthalpy_of_reaction_ref": 64.77101286652032, - "enthalpy_of_reaction_abs_error": 0.06425835101981647 - }, - "006922": { - "activation_energy_pred": 75.17198170343181, - "activation_energy_ref": 76.19045364006888, - "activation_energy_abs_error": 1.01847193663707, - "enthalpy_of_reaction_pred": 71.81649180714157, - "enthalpy_of_reaction_ref": 65.60217228953843, - "enthalpy_of_reaction_abs_error": 6.214319517603144 - }, - "010847": { - "activation_energy_pred": 127.41853579322924, - "activation_energy_ref": 129.11411869246513, - "activation_energy_abs_error": 1.6955828992358875, - "enthalpy_of_reaction_pred": 56.81812757268199, - "enthalpy_of_reaction_ref": 54.180448009079555, - "enthalpy_of_reaction_abs_error": 2.6376795636024326 - }, - "008084": { - "activation_energy_pred": 84.18000827063224, - "activation_energy_ref": 83.57910069500213, - "activation_energy_abs_error": 0.6009075756301172, - "enthalpy_of_reaction_pred": 11.89059506871854, - "enthalpy_of_reaction_ref": 10.179552630288526, - "enthalpy_of_reaction_abs_error": 1.7110424384300131 - }, - "003008": { - "activation_energy_pred": 74.90174090638175, - "activation_energy_ref": 71.8081893051276, - "activation_energy_abs_error": 3.0935516012541484, - "enthalpy_of_reaction_pred": 37.304490021488164, - "enthalpy_of_reaction_ref": 38.40859603518038, - "enthalpy_of_reaction_abs_error": 1.104106013692217 - }, - "009532": { - "activation_energy_pred": 66.27655546827009, - "activation_energy_ref": 67.93022883907543, - "activation_energy_abs_error": 1.6536733708053362, - "enthalpy_of_reaction_pred": 56.773087439883966, - "enthalpy_of_reaction_ref": 58.55690273610526, - "enthalpy_of_reaction_abs_error": 1.7838152962212916 - }, - "003834": { - "activation_energy_pred": 69.54196509890608, - "activation_energy_ref": 72.37224857727415, - "activation_energy_abs_error": 2.8302834783680737, - "enthalpy_of_reaction_pred": 24.434272063575918, - "enthalpy_of_reaction_ref": 27.035405720147537, - "enthalpy_of_reaction_abs_error": 2.601133656571619 - }, - "009700": { - "activation_energy_pred": 41.75220313903992, - "activation_energy_ref": 42.54046452083276, - "activation_energy_abs_error": 0.7882613817928359, - "enthalpy_of_reaction_pred": -53.30499721146771, - "enthalpy_of_reaction_ref": -51.50704765730188, - "enthalpy_of_reaction_abs_error": 1.7979495541658252 - }, - "006748": { - "activation_energy_pred": 72.42453360039508, - "activation_energy_ref": 75.0514665064984, - "activation_energy_abs_error": 2.6269329061033204, - "enthalpy_of_reaction_pred": -6.7560199254367035, - "enthalpy_of_reaction_ref": -6.046013149636565, - "enthalpy_of_reaction_abs_error": 0.7100067758001387 - }, - "004823": { - "activation_energy_pred": 99.94405476324027, - "activation_energy_ref": 103.78580198221607, - "activation_energy_abs_error": 3.8417472189757973, - "enthalpy_of_reaction_pred": 46.77417795025394, - "enthalpy_of_reaction_ref": 34.811352110351436, - "enthalpy_of_reaction_abs_error": 11.962825839902507 - }, - "000679": { - "activation_energy_pred": 90.91350812962628, - "activation_energy_ref": 92.04280158516485, - "activation_energy_abs_error": 1.1292934555385727, - "enthalpy_of_reaction_pred": 86.54461524452199, - "enthalpy_of_reaction_ref": 86.0466150076536, - "enthalpy_of_reaction_abs_error": 0.4980002368683927 - }, - "008414": { - "activation_energy_pred": 114.33437720435904, - "activation_energy_ref": 119.08276158064837, - "activation_energy_abs_error": 4.748384376289323, - "enthalpy_of_reaction_pred": 24.907193458348047, - "enthalpy_of_reaction_ref": 25.814094241155544, - "enthalpy_of_reaction_abs_error": 0.9069007828074973 - }, - "002912": { - "activation_energy_pred": 86.46579501207452, - "activation_energy_ref": 86.49938616898726, - "activation_energy_abs_error": 0.03359115691273473, - "enthalpy_of_reaction_pred": 63.37146690036752, - "enthalpy_of_reaction_ref": 61.760265316290315, - "enthalpy_of_reaction_abs_error": 1.6112015840772074 - }, - "011539": { - "activation_energy_pred": 103.3671048588003, - "activation_energy_ref": 105.61473324726103, - "activation_energy_abs_error": 2.2476283884607255, - "enthalpy_of_reaction_pred": 20.58334070609999, - "enthalpy_of_reaction_ref": 21.157713070133468, - "enthalpy_of_reaction_abs_error": 0.5743723640334792 - }, - "008626": { - "activation_energy_pred": 89.26954328108695, - "activation_energy_ref": 90.96709840313997, - "activation_energy_abs_error": 1.6975551220530178, - "enthalpy_of_reaction_pred": 9.300787430634955, - "enthalpy_of_reaction_ref": 10.213992733479245, - "enthalpy_of_reaction_abs_error": 0.9132053028442897 - }, - "005139": { - "activation_energy_pred": 85.70011275383877, - "activation_energy_ref": 89.78482422436355, - "activation_energy_abs_error": 4.0847114705247805, - "enthalpy_of_reaction_pred": 18.252513831830584, - "enthalpy_of_reaction_ref": 19.618011829763418, - "enthalpy_of_reaction_abs_error": 1.3654979979328346 - }, - "001599": { - "activation_energy_pred": 67.74035978547181, - "activation_energy_ref": 69.04549799795495, - "activation_energy_abs_error": 1.3051382124831434, - "enthalpy_of_reaction_pred": -8.264864375407342, - "enthalpy_of_reaction_ref": -8.753153178578941, - "enthalpy_of_reaction_abs_error": 0.4882888031715993 - }, - "005905": { - "activation_energy_pred": 120.74133610032732, - "activation_energy_ref": 123.06764990816009, - "activation_energy_abs_error": 2.3263138078327756, - "enthalpy_of_reaction_pred": 37.16936962297768, - "enthalpy_of_reaction_ref": 38.917400841164635, - "enthalpy_of_reaction_abs_error": 1.7480312181869522 - }, - "002778": { - "activation_energy_pred": 70.07118665971211, - "activation_energy_ref": 71.90128748578718, - "activation_energy_abs_error": 1.8301008260750677, - "enthalpy_of_reaction_pred": 59.54305560927605, - "enthalpy_of_reaction_ref": 55.14925024978584, - "enthalpy_of_reaction_abs_error": 4.393805359490216 - }, - "009390": { - "activation_energy_pred": 74.60898004294722, - "activation_energy_ref": 76.27604028163478, - "activation_energy_abs_error": 1.6670602386875544, - "enthalpy_of_reaction_pred": 20.0203390456154, - "enthalpy_of_reaction_ref": 20.952898691612063, - "enthalpy_of_reaction_abs_error": 0.9325596459966619 - }, - "008242": { - "activation_energy_pred": 64.92535148319439, - "activation_energy_ref": 66.85166954781744, - "activation_energy_abs_error": 1.9263180646230467, - "enthalpy_of_reaction_pred": 30.176889000169467, - "enthalpy_of_reaction_ref": 31.500544663576875, - "enthalpy_of_reaction_abs_error": 1.3236556634074077 - }, - "000813": { - "activation_energy_pred": 51.41331163237919, - "activation_energy_ref": 52.521562016161624, - "activation_energy_abs_error": 1.1082503837824333, - "enthalpy_of_reaction_pred": 20.15545944412588, - "enthalpy_of_reaction_ref": 21.475097686809022, - "enthalpy_of_reaction_abs_error": 1.3196382426831406 - }, - "007804": { - "activation_energy_pred": 91.04862852813676, - "activation_energy_ref": 92.25430854019942, - "activation_energy_abs_error": 1.2056800120626576, - "enthalpy_of_reaction_pred": 34.88358288156451, - "enthalpy_of_reaction_ref": 35.429857365525095, - "enthalpy_of_reaction_abs_error": 0.5462744839605875 - }, - "003498": { - "activation_energy_pred": 90.05774560570717, - "activation_energy_ref": 90.70943411192275, - "activation_energy_abs_error": 0.651688506215578, - "enthalpy_of_reaction_pred": 22.79030721503659, - "enthalpy_of_reaction_ref": 22.40635415451834, - "enthalpy_of_reaction_abs_error": 0.38395306051825173 - }, - "008070": { - "activation_energy_pred": 100.59713668937911, - "activation_energy_ref": 103.97755569277797, - "activation_energy_abs_error": 3.380419003398856, - "enthalpy_of_reaction_pred": 56.61544697495992, - "enthalpy_of_reaction_ref": 57.91654797826777, - "enthalpy_of_reaction_abs_error": 1.3011010033078492 - }, - "007038": { - "activation_energy_pred": 131.02174642012687, - "activation_energy_ref": 131.8284785313881, - "activation_energy_abs_error": 0.8067321112612262, - "enthalpy_of_reaction_pred": 68.12320091456058, - "enthalpy_of_reaction_ref": 72.36999180229031, - "enthalpy_of_reaction_abs_error": 4.2467908877297305 - }, - "004020": { - "activation_energy_pred": 116.2711029163329, - "activation_energy_ref": 118.17919559903385, - "activation_energy_abs_error": 1.9080926827009534, - "enthalpy_of_reaction_pred": 22.06966508968617, - "enthalpy_of_reaction_ref": 22.441067977328203, - "enthalpy_of_reaction_abs_error": 0.37140288764203433 - }, - "001552": { - "activation_energy_pred": 98.53655061213067, - "activation_energy_ref": 101.45985944929998, - "activation_energy_abs_error": 2.9233088371693157, - "enthalpy_of_reaction_pred": 55.44440352122183, - "enthalpy_of_reaction_ref": 57.6011280308885, - "enthalpy_of_reaction_abs_error": 2.156724509666674 - }, - "000480": { - "activation_energy_pred": 113.55743491297471, - "activation_energy_ref": 123.46296793562942, - "activation_energy_abs_error": 9.905533022654708, - "enthalpy_of_reaction_pred": 101.84700037559378, - "enthalpy_of_reaction_ref": 101.09101541803102, - "enthalpy_of_reaction_abs_error": 0.7559849575627595 - }, - "003205": { - "activation_energy_pred": 110.39336558122886, - "activation_energy_ref": 114.88411291164812, - "activation_energy_abs_error": 4.490747330419254, - "enthalpy_of_reaction_pred": 38.6331739401503, - "enthalpy_of_reaction_ref": 41.189063241821714, - "enthalpy_of_reaction_abs_error": 2.5558893016714137 - }, - "010612": { - "activation_energy_pred": 131.9225490768731, - "activation_energy_ref": 135.0129402759194, - "activation_energy_abs_error": 3.0903911990462802, - "enthalpy_of_reaction_pred": 85.8690132519987, - "enthalpy_of_reaction_ref": 84.83209719698061, - "enthalpy_of_reaction_abs_error": 1.0369160550180823 - }, - "006777": { - "activation_energy_pred": 57.583809830917744, - "activation_energy_ref": 61.137625087518245, - "activation_energy_abs_error": 3.553815256600501, - "enthalpy_of_reaction_pred": -1.0584431216411758, - "enthalpy_of_reaction_ref": 2.188459039956797, - "enthalpy_of_reaction_abs_error": 3.2469021615979727 - }, - "003037": { - "activation_energy_pred": 74.69906030863058, - "activation_energy_ref": 76.03586869480205, - "activation_energy_abs_error": 1.3368083861714695, - "enthalpy_of_reaction_pred": 9.908829223946668, - "enthalpy_of_reaction_ref": 10.111818632605718, - "enthalpy_of_reaction_abs_error": 0.20298940865905024 - }, - "007497": { - "activation_energy_pred": 70.30764735711273, - "activation_energy_ref": 73.90732118242886, - "activation_energy_abs_error": 3.599673825316131, - "enthalpy_of_reaction_pred": 24.164031266554957, - "enthalpy_of_reaction_ref": 25.861513185111107, - "enthalpy_of_reaction_abs_error": 1.69748191855615 - }, - "010420": { - "activation_energy_pred": 50.78274977268302, - "activation_energy_ref": 50.5319486730441, - "activation_energy_abs_error": 0.2508010996389203, - "enthalpy_of_reaction_pred": 9.368347629904747, - "enthalpy_of_reaction_ref": 10.136621884943452, - "enthalpy_of_reaction_abs_error": 0.7682742550387047 - }, - "006545": { - "activation_energy_pred": 88.9317422848253, - "activation_energy_ref": 89.32447030162439, - "activation_energy_abs_error": 0.392728016799083, - "enthalpy_of_reaction_pred": 70.9382092168089, - "enthalpy_of_reaction_ref": 70.03618795648799, - "enthalpy_of_reaction_abs_error": 0.9020212603209075 - }, - "004212": { - "activation_energy_pred": 59.081394247710705, - "activation_energy_ref": 60.32199043655419, - "activation_energy_abs_error": 1.240596188843483, - "enthalpy_of_reaction_pred": 44.92753250396345, - "enthalpy_of_reaction_ref": 47.024588762782514, - "enthalpy_of_reaction_abs_error": 2.097056258819066 - }, - "001760": { - "activation_energy_pred": 130.52630495894118, - "activation_energy_ref": 148.94280784696457, - "activation_energy_abs_error": 18.416502888023388, - "enthalpy_of_reaction_pred": 62.00900288205594, - "enthalpy_of_reaction_ref": 62.66719311702764, - "enthalpy_of_reaction_abs_error": 0.6581902349716984 - }, - "002581": { - "activation_energy_pred": 68.74250274104998, - "activation_energy_ref": 70.3796039870067, - "activation_energy_abs_error": 1.6371012459567282, - "enthalpy_of_reaction_pred": -7.465402017580345, - "enthalpy_of_reaction_ref": -5.844705544965109, - "enthalpy_of_reaction_abs_error": 1.6206964726152364 - }, - "009169": { - "activation_energy_pred": 101.00249788488145, - "activation_energy_ref": 102.59635970016825, - "activation_energy_abs_error": 1.5938618152868003, - "enthalpy_of_reaction_pred": -1.1260033209109679, - "enthalpy_of_reaction_ref": -0.7780396812304389, - "enthalpy_of_reaction_abs_error": 0.347963639680529 - }, - "003453": { - "activation_energy_pred": 70.19504702501581, - "activation_energy_ref": 73.25326212021173, - "activation_energy_abs_error": 3.0582150951959193, - "enthalpy_of_reaction_pred": -7.093820921698352, - "enthalpy_of_reaction_ref": -8.167214785382384, - "enthalpy_of_reaction_abs_error": 1.0733938636840321 - }, - "010878": { - "activation_energy_pred": 73.70817738623009, - "activation_energy_ref": 75.360885329952, - "activation_energy_abs_error": 1.6527079437219072, - "enthalpy_of_reaction_pred": 65.7135538078146, - "enthalpy_of_reaction_ref": 64.62692684459034, - "enthalpy_of_reaction_abs_error": 1.086626963224262 - }, - "011196": { - "activation_energy_pred": 60.894259594380856, - "activation_energy_ref": 62.3828847745026, - "activation_energy_abs_error": 1.488625180121744, - "enthalpy_of_reaction_pred": -32.63157623971347, - "enthalpy_of_reaction_ref": -31.236673739156686, - "enthalpy_of_reaction_abs_error": 1.3949025005567819 - }, - "009955": { - "activation_energy_pred": 86.53335521131521, - "activation_energy_ref": 86.29389420579537, - "activation_energy_abs_error": 0.23946100551984273, - "enthalpy_of_reaction_pred": 80.92585867323214, - "enthalpy_of_reaction_ref": 72.52375784772448, - "enthalpy_of_reaction_abs_error": 8.40210082550766 - }, - "006121": { - "activation_energy_pred": 84.21378837022348, - "activation_energy_ref": 86.23362568803714, - "activation_energy_abs_error": 2.0198373178136535, - "enthalpy_of_reaction_pred": 58.78863338427618, - "enthalpy_of_reaction_ref": 55.270045191573445, - "enthalpy_of_reaction_abs_error": 3.5185881927027367 - }, - "008887": { - "activation_energy_pred": 70.80308881829842, - "activation_energy_ref": 71.50623922451632, - "activation_energy_abs_error": 0.703150406217901, - "enthalpy_of_reaction_pred": 62.44814417720772, - "enthalpy_of_reaction_ref": 61.55622779444093, - "enthalpy_of_reaction_abs_error": 0.8919163827667944 - }, - "010044": { - "activation_energy_pred": 79.18055352583178, - "activation_energy_ref": 82.08119917695876, - "activation_energy_abs_error": 2.900645651126979, - "enthalpy_of_reaction_pred": 23.91631053594756, - "enthalpy_of_reaction_ref": 25.22333726560464, - "enthalpy_of_reaction_abs_error": 1.3070267296570819 - }, - "004676": { - "activation_energy_pred": 99.33601296998677, - "activation_energy_ref": 95.01142837919178, - "activation_energy_abs_error": 4.324584590794984, - "enthalpy_of_reaction_pred": 65.98379460486467, - "enthalpy_of_reaction_ref": 57.17696126041119, - "enthalpy_of_reaction_abs_error": 8.80683334445348 - }, - "001304": { - "activation_energy_pred": 88.03093962810817, - "activation_energy_ref": 89.42253521960811, - "activation_energy_abs_error": 1.3915955914999358, - "enthalpy_of_reaction_pred": 65.88245430597453, - "enthalpy_of_reaction_ref": 59.01919685531175, - "enthalpy_of_reaction_abs_error": 6.863257450662786 - }, - "004444": { - "activation_energy_pred": 55.06156239210395, - "activation_energy_ref": 58.11551045466331, - "activation_energy_abs_error": 3.053948062559357, - "enthalpy_of_reaction_pred": 41.47070230884128, - "enthalpy_of_reaction_ref": 41.92810823075706, - "enthalpy_of_reaction_abs_error": 0.4574059219157789 - }, - "005596": { - "activation_energy_pred": 98.41269024682697, - "activation_energy_ref": 102.88549804571085, - "activation_energy_abs_error": 4.472807798883878, - "enthalpy_of_reaction_pred": 40.11949832373648, - "enthalpy_of_reaction_ref": 41.62284170006751, - "enthalpy_of_reaction_abs_error": 1.5033433763310313 - }, - "001136": { - "activation_energy_pred": 54.92644199359347, - "activation_energy_ref": 56.72531635305495, - "activation_energy_abs_error": 1.798874359461479, - "enthalpy_of_reaction_pred": -9.728668692579959, - "enthalpy_of_reaction_ref": -7.435661882802378, - "enthalpy_of_reaction_abs_error": 2.29300680977758 - }, - "003661": { - "activation_energy_pred": 82.95266465083114, - "activation_energy_ref": 83.95169020467438, - "activation_energy_abs_error": 0.9990255538432393, - "enthalpy_of_reaction_pred": 18.736695259809494, - "enthalpy_of_reaction_ref": 17.991702676197747, - "enthalpy_of_reaction_abs_error": 0.7449925836117472 - }, - "008289": { - "activation_energy_pred": 66.90711732799537, - "activation_energy_ref": 71.2281286046491, - "activation_energy_abs_error": 4.321011276653735, - "enthalpy_of_reaction_pred": 61.029379992891336, - "enthalpy_of_reaction_ref": 63.69960134717985, - "enthalpy_of_reaction_abs_error": 2.6702213542885147 - }, - "006313": { - "activation_energy_pred": 92.99661427328829, - "activation_energy_ref": 95.13242732433719, - "activation_energy_abs_error": 2.135813051048899, - "enthalpy_of_reaction_pred": 77.21004771423759, - "enthalpy_of_reaction_ref": 80.26698514207965, - "enthalpy_of_reaction_abs_error": 3.0569374278420582 - }, - "010276": { - "activation_energy_pred": 103.59230552296503, - "activation_energy_ref": 111.37773455164279, - "activation_energy_abs_error": 7.785429028677754, - "enthalpy_of_reaction_pred": 37.90127178156399, - "enthalpy_of_reaction_ref": 23.55334284939454, - "enthalpy_of_reaction_abs_error": 14.347928932169452 - }, - "002575": { - "activation_energy_pred": 48.31680249990313, - "activation_energy_ref": 50.606188061181456, - "activation_energy_abs_error": 2.2893855612783227, - "enthalpy_of_reaction_pred": -59.55431564251194, - "enthalpy_of_reaction_ref": -57.9241442939383, - "enthalpy_of_reaction_abs_error": 1.63017134857364 - }, - "011162": { - "activation_energy_pred": 75.80254356309888, - "activation_energy_ref": 72.9562101275078, - "activation_energy_abs_error": 2.8463334355910774, - "enthalpy_of_reaction_pred": 62.92106557197985, - "enthalpy_of_reaction_ref": 63.99747594201472, - "enthalpy_of_reaction_abs_error": 1.0764103700348642 - }, - "007007": { - "activation_energy_pred": 97.66952805503388, - "activation_energy_ref": 98.02146910273586, - "activation_energy_abs_error": 0.35194104770198464, - "enthalpy_of_reaction_pred": 49.85942704952322, - "enthalpy_of_reaction_ref": 49.345461897784844, - "enthalpy_of_reaction_abs_error": 0.5139651517383754 - }, - "008873": { - "activation_energy_pred": 98.43521031324053, - "activation_energy_ref": 98.68310829083202, - "activation_energy_abs_error": 0.24789797759149224, - "enthalpy_of_reaction_pred": 96.45344446846866, - "enthalpy_of_reaction_ref": 91.97683214402059, - "enthalpy_of_reaction_abs_error": 4.47661232444807 - }, - "004682": { - "activation_energy_pred": 117.87002763201599, - "activation_energy_ref": 121.4096742431866, - "activation_energy_abs_error": 3.5396466111706104, - "enthalpy_of_reaction_pred": 87.80573896394344, - "enthalpy_of_reaction_ref": 89.21495829350897, - "enthalpy_of_reaction_abs_error": 1.4092193295655306 - }, - "005750": { - "activation_energy_pred": 53.68783834061469, - "activation_energy_ref": 54.507762398105115, - "activation_energy_abs_error": 0.8199240574904252, - "enthalpy_of_reaction_pred": -3.5581704940414056, - "enthalpy_of_reaction_ref": -2.9719505860703066, - "enthalpy_of_reaction_abs_error": 0.586219907971099 - }, - "000222": { - "activation_energy_pred": 101.63305974457762, - "activation_energy_ref": 104.99676896788878, - "activation_energy_abs_error": 3.3637092233111616, - "enthalpy_of_reaction_pred": 41.29054177744547, - "enthalpy_of_reaction_ref": 41.44079097986105, - "enthalpy_of_reaction_abs_error": 0.15024920241557993 - }, - "005562": { - "activation_energy_pred": 72.01917240486364, - "activation_energy_ref": 74.69801496830769, - "activation_energy_abs_error": 2.67884256344405, - "enthalpy_of_reaction_pred": -2.9951688336150255, - "enthalpy_of_reaction_ref": -3.792188646417344, - "enthalpy_of_reaction_abs_error": 0.7970198128023185 - }, - "000010": { - "activation_energy_pred": 119.89683360961499, - "activation_energy_ref": 122.00038685378968, - "activation_energy_abs_error": 2.103553244174691, - "enthalpy_of_reaction_pred": 29.917908236355288, - "enthalpy_of_reaction_ref": 30.659096407325706, - "enthalpy_of_reaction_abs_error": 0.7411881709704176 - }, - "002747": { - "activation_energy_pred": 98.57033071175101, - "activation_energy_ref": 115.45343585862429, - "activation_energy_abs_error": 16.883105146873277, - "enthalpy_of_reaction_pred": 11.732954603794497, - "enthalpy_of_reaction_ref": 11.394666763168061, - "enthalpy_of_reaction_abs_error": 0.33828784062643535 - }, - "003695": { - "activation_energy_pred": 48.95862439280609, - "activation_energy_ref": 61.82533302629599, - "activation_energy_abs_error": 12.866708633489907, - "enthalpy_of_reaction_pred": -32.868036937114084, - "enthalpy_of_reaction_ref": -33.64997506301734, - "enthalpy_of_reaction_abs_error": 0.7819381259032525 - }, - "011350": { - "activation_energy_pred": 97.30920699232956, - "activation_energy_ref": 98.14691062655766, - "activation_energy_abs_error": 0.8377036342280917, - "enthalpy_of_reaction_pred": 22.463766251981724, - "enthalpy_of_reaction_ref": 23.513132608524757, - "enthalpy_of_reaction_abs_error": 1.0493663565430325 - }, - "010282": { - "activation_energy_pred": 90.64326733257622, - "activation_energy_ref": 92.35888079396682, - "activation_energy_abs_error": 1.7156134613906033, - "enthalpy_of_reaction_pred": 52.62939521894441, - "enthalpy_of_reaction_ref": 49.65769629343413, - "enthalpy_of_reaction_abs_error": 2.9716989255102817 - }, - "007235": { - "activation_energy_pred": 111.722049499891, - "activation_energy_ref": 113.42131784910453, - "activation_energy_abs_error": 1.6992683492135257, - "enthalpy_of_reaction_pred": 88.12101989379153, - "enthalpy_of_reaction_ref": 89.66211782599567, - "enthalpy_of_reaction_abs_error": 1.5410979322041385 - }, - "005106": { - "activation_energy_pred": 101.13761828339193, - "activation_energy_ref": 93.31837593991077, - "activation_energy_abs_error": 7.819242343481164, - "enthalpy_of_reaction_pred": 71.54625101009151, - "enthalpy_of_reaction_ref": 68.74102432539803, - "enthalpy_of_reaction_abs_error": 2.80522668469348 - }, - "000474": { - "activation_energy_pred": 68.77628284067032, - "activation_energy_ref": 71.0524418343266, - "activation_energy_abs_error": 2.2761589936562814, - "enthalpy_of_reaction_pred": 52.96719621520606, - "enthalpy_of_reaction_ref": 51.27491164277308, - "enthalpy_of_reaction_abs_error": 1.6922845724329818 - }, - "008619": { - "activation_energy_pred": 79.06795319373487, - "activation_energy_ref": 84.40083875396522, - "activation_energy_abs_error": 5.332885560230352, - "enthalpy_of_reaction_pred": 40.51359948606114, - "enthalpy_of_reaction_ref": 41.50131577247521, - "enthalpy_of_reaction_abs_error": 0.98771628641407 - }, - "002323": { - "activation_energy_pred": 72.19933293623035, - "activation_energy_ref": 76.21144100741367, - "activation_energy_abs_error": 4.01210807118332, - "enthalpy_of_reaction_pred": 51.08677066929522, - "enthalpy_of_reaction_ref": 45.17805246901116, - "enthalpy_of_reaction_abs_error": 5.908718200284056 - }, - "007651": { - "activation_energy_pred": 115.3477801932022, - "activation_energy_ref": 115.79323868977372, - "activation_energy_abs_error": 0.4454584965715185, - "enthalpy_of_reaction_pred": 107.51079707971076, - "enthalpy_of_reaction_ref": 100.73293104031472, - "enthalpy_of_reaction_abs_error": 6.777866039396031 - }, - "006783": { - "activation_energy_pred": 100.86737748637097, - "activation_energy_ref": 105.94215920742135, - "activation_energy_abs_error": 5.074781721050385, - "enthalpy_of_reaction_pred": 61.81758231751155, - "enthalpy_of_reaction_ref": 59.11542091157753, - "enthalpy_of_reaction_abs_error": 2.702161405934021 - }, - "011734": { - "activation_energy_pred": 52.64065525215119, - "activation_energy_ref": 58.62199309916468, - "activation_energy_abs_error": 5.981337847013492, - "enthalpy_of_reaction_pred": -28.56670425127959, - "enthalpy_of_reaction_ref": -25.23245422495529, - "enthalpy_of_reaction_abs_error": 3.3342500263242982 - }, - "002111": { - "activation_energy_pred": 90.5306670005084, - "activation_energy_ref": 90.18530910191475, - "activation_energy_abs_error": 0.3453578985936474, - "enthalpy_of_reaction_pred": 74.51889977726387, - "enthalpy_of_reaction_ref": 70.9579040214303, - "enthalpy_of_reaction_abs_error": 3.5609957558335736 - }, - "007463": { - "activation_energy_pred": 86.6572155765898, - "activation_energy_ref": 88.33938525751, - "activation_energy_abs_error": 1.6821696809201967, - "enthalpy_of_reaction_pred": 69.63204536456033, - "enthalpy_of_reaction_ref": 69.36092340468895, - "enthalpy_of_reaction_abs_error": 0.27112195987137966 - }, - "011506": { - "activation_energy_pred": 99.78641429831623, - "activation_energy_ref": 100.75960609054891, - "activation_energy_abs_error": 0.9731917922326829, - "enthalpy_of_reaction_pred": -24.659472727769753, - "enthalpy_of_reaction_ref": -27.51752625152585, - "enthalpy_of_reaction_abs_error": 2.858053523756098 - }, - "005334": { - "activation_energy_pred": 42.49536533083301, - "activation_energy_ref": 42.1814834321558, - "activation_energy_abs_error": 0.3138818986772094, - "enthalpy_of_reaction_pred": -3.355489896290237, - "enthalpy_of_reaction_ref": -6.186806378449546, - "enthalpy_of_reaction_abs_error": 2.831316482159309 - }, - "001794": { - "activation_energy_pred": 76.92854688400985, - "activation_energy_ref": 91.9248794443265, - "activation_energy_abs_error": 14.99633256031666, - "enthalpy_of_reaction_pred": 35.62674507332849, - "enthalpy_of_reaction_ref": 37.0790220448107, - "enthalpy_of_reaction_abs_error": 1.4522769714822061 - }, - "000646": { - "activation_energy_pred": 77.22130774744437, - "activation_energy_ref": 75.6897024786158, - "activation_energy_abs_error": 1.5316052688285708, - "enthalpy_of_reaction_pred": -16.338308186270297, - "enthalpy_of_reaction_ref": -18.198973628750537, - "enthalpy_of_reaction_abs_error": 1.86066544248024 - }, - "005768": { - "activation_energy_pred": 95.92422290763352, - "activation_energy_ref": 97.49395729872049, - "activation_energy_abs_error": 1.5697343910869677, - "enthalpy_of_reaction_pred": 37.450870453205425, - "enthalpy_of_reaction_ref": 33.94885768904351, - "enthalpy_of_reaction_abs_error": 3.5020127641619183 - }, - "008077": { - "activation_energy_pred": 69.81220589592704, - "activation_energy_ref": 70.63430988494656, - "activation_energy_abs_error": 0.8221039890195243, - "enthalpy_of_reaction_pred": -6.440738995559514, - "enthalpy_of_reaction_ref": -7.030035945819691, - "enthalpy_of_reaction_abs_error": 0.5892969502601773 - }, - "007803": { - "activation_energy_pred": 112.98317321931245, - "activation_energy_ref": 116.51024309944478, - "activation_energy_abs_error": 3.5270698801323306, - "enthalpy_of_reaction_pred": 35.19886381141259, - "enthalpy_of_reaction_ref": 35.498912207840476, - "enthalpy_of_reaction_abs_error": 0.30004839642788284 - }, - "009999": { - "activation_energy_pred": 59.49801547644893, - "activation_energy_ref": 55.46006151672918, - "activation_energy_abs_error": 4.037953959719744, - "enthalpy_of_reaction_pred": 48.283022400253685, - "enthalpy_of_reaction_ref": 48.41357045332552, - "enthalpy_of_reaction_abs_error": 0.13054805307183415 - }, - "010088": { - "activation_energy_pred": 92.10707164977794, - "activation_energy_ref": 93.35393715146347, - "activation_energy_abs_error": 1.2468655016855337, - "enthalpy_of_reaction_pred": 64.4299100220087, - "enthalpy_of_reaction_ref": 65.06703994801501, - "enthalpy_of_reaction_abs_error": 0.6371299260063097 - }, - "009397": { - "activation_energy_pred": 71.16340988100274, - "activation_energy_ref": 71.95049539639149, - "activation_energy_abs_error": 0.7870855153887533, - "enthalpy_of_reaction_pred": -10.381750618718797, - "enthalpy_of_reaction_ref": -11.571858112933114, - "enthalpy_of_reaction_abs_error": 1.1901074942143168 - }, - "008245": { - "activation_energy_pred": 79.65347492060391, - "activation_energy_ref": 81.86727775377221, - "activation_energy_abs_error": 2.2138028331683017, - "enthalpy_of_reaction_pred": 28.89324521436356, - "enthalpy_of_reaction_ref": 29.911066361528356, - "enthalpy_of_reaction_abs_error": 1.0178211471647955 - }, - "011368": { - "activation_energy_pred": 92.96283417366794, - "activation_energy_ref": 95.82658304824145, - "activation_energy_abs_error": 2.8637488745735027, - "enthalpy_of_reaction_pred": 56.39024631076609, - "enthalpy_of_reaction_ref": 58.538646227127174, - "enthalpy_of_reaction_abs_error": 2.148399916361086 - }, - "000814": { - "activation_energy_pred": 86.83737610792741, - "activation_energy_ref": 92.14563312765677, - "activation_energy_abs_error": 5.3082570197293535, - "enthalpy_of_reaction_pred": 20.15545944412588, - "enthalpy_of_reaction_ref": 19.59392713851412, - "enthalpy_of_reaction_abs_error": 0.5615323056117631 - }, - "004488": { - "activation_energy_pred": 74.96930110565154, - "activation_energy_ref": 75.29847229871666, - "activation_energy_abs_error": 0.32917119306512177, - "enthalpy_of_reaction_pred": 13.354399385891156, - "enthalpy_of_reaction_ref": 11.759070098341908, - "enthalpy_of_reaction_abs_error": 1.595329287549248 - }, - "000028": { - "activation_energy_pred": 116.77780441072537, - "activation_energy_ref": 121.11938008797006, - "activation_energy_abs_error": 4.341575677244691, - "enthalpy_of_reaction_pred": 37.73237128340406, - "enthalpy_of_reaction_ref": 37.66960532576195, - "enthalpy_of_reaction_abs_error": 0.06276595764211379 - }, - "008621": { - "activation_energy_pred": 85.39609185719746, - "activation_energy_ref": 86.72493251852575, - "activation_energy_abs_error": 1.328840661328286, - "enthalpy_of_reaction_pred": 64.11462909216061, - "enthalpy_of_reaction_ref": 64.1945464774326, - "enthalpy_of_reaction_abs_error": 0.07991738527198322 - }, - "007669": { - "activation_energy_pred": 70.82560888474109, - "activation_energy_ref": 65.87115252151852, - "activation_energy_abs_error": 4.954456363222562, - "enthalpy_of_reaction_pred": 16.709889282181393, - "enthalpy_of_reaction_ref": 15.73342982129543, - "enthalpy_of_reaction_abs_error": 0.9764594608859625 - }, - "005902": { - "activation_energy_pred": 75.12694157057558, - "activation_energy_ref": 78.40733427737723, - "activation_energy_abs_error": 3.280392706801649, - "enthalpy_of_reaction_pred": 43.35112785472302, - "enthalpy_of_reaction_ref": 47.903313213959336, - "enthalpy_of_reaction_abs_error": 4.552185359236319 - }, - "008413": { - "activation_energy_pred": 108.90704119761358, - "activation_energy_ref": 110.45234674058156, - "activation_energy_abs_error": 1.5453055429679807, - "enthalpy_of_reaction_pred": 28.21764322181116, - "enthalpy_of_reaction_ref": 29.381700957310386, - "enthalpy_of_reaction_abs_error": 1.1640577354992274 - }, - "002129": { - "activation_energy_pred": 100.84485741997196, - "activation_energy_ref": 104.6471519517072, - "activation_energy_abs_error": 3.8022945317352423, - "enthalpy_of_reaction_pred": 92.83897380836424, - "enthalpy_of_reaction_ref": 93.23497077221691, - "enthalpy_of_reaction_abs_error": 0.39599696385266725 - }, - "006589": { - "activation_energy_pred": 73.89959795077448, - "activation_energy_ref": 87.45382854610216, - "activation_energy_abs_error": 13.554230595327681, - "enthalpy_of_reaction_pred": 33.746319527417654, - "enthalpy_of_reaction_ref": 16.67138401104603, - "enthalpy_of_reaction_abs_error": 17.074935516371625 - }, - "002915": { - "activation_energy_pred": 83.94354757323163, - "activation_energy_ref": 85.80877028868417, - "activation_energy_abs_error": 1.8652227154525463, - "enthalpy_of_reaction_pred": 9.334567530284403, - "enthalpy_of_reaction_ref": 9.806450194388162, - "enthalpy_of_reaction_abs_error": 0.47188266410375945 - }, - "009707": { - "activation_energy_pred": 95.75532240947359, - "activation_energy_ref": 100.75801278129802, - "activation_energy_abs_error": 5.002690371824428, - "enthalpy_of_reaction_pred": 14.581743005663157, - "enthalpy_of_reaction_ref": 17.40230130928103, - "enthalpy_of_reaction_abs_error": 2.8205583036178723 - }, - "004018": { - "activation_energy_pred": 84.3263887023495, - "activation_energy_ref": 85.21393023463315, - "activation_energy_abs_error": 0.8875415322836488, - "enthalpy_of_reaction_pred": 47.32591957753175, - "enthalpy_of_reaction_ref": 44.81791858267388, - "enthalpy_of_reaction_abs_error": 2.5080009948578663 - }, - "004824": { - "activation_energy_pred": 87.07383680532803, - "activation_energy_ref": 90.57894879265223, - "activation_energy_abs_error": 3.5051119873241987, - "enthalpy_of_reaction_pred": 72.9087150284031, - "enthalpy_of_reaction_ref": 78.66935900630779, - "enthalpy_of_reaction_abs_error": 5.760643977904692 - }, - "001758": { - "activation_energy_pred": 88.5714212221501, - "activation_energy_ref": 89.27336216683034, - "activation_energy_abs_error": 0.7019409446802456, - "enthalpy_of_reaction_pred": 107.56709724577377, - "enthalpy_of_reaction_ref": 42.09929513078532, - "enthalpy_of_reaction_abs_error": 65.46780211498844 - }, - "009535": { - "activation_energy_pred": 103.862546319986, - "activation_energy_ref": 105.41592607941129, - "activation_energy_abs_error": 1.5533797594252974, - "enthalpy_of_reaction_pred": 40.783840283052996, - "enthalpy_of_reaction_ref": 37.97506663540844, - "enthalpy_of_reaction_abs_error": 2.808773647644557 - }, - "003833": { - "activation_energy_pred": 101.8920405084209, - "activation_energy_ref": 114.43882624382968, - "activation_energy_abs_error": 12.546785735408776, - "enthalpy_of_reaction_pred": 32.83425683749374, - "enthalpy_of_reaction_ref": 34.26256114707212, - "enthalpy_of_reaction_abs_error": 1.4283043095783796 - }, - "010418": { - "activation_energy_pred": 122.82444224398932, - "activation_energy_ref": 125.75697826960823, - "activation_energy_abs_error": 2.9325360256189015, - "enthalpy_of_reaction_pred": 36.41494739797781, - "enthalpy_of_reaction_ref": 37.32319067858043, - "enthalpy_of_reaction_abs_error": 0.908243280602619 - }, - "006925": { - "activation_energy_pred": 82.19824242586037, - "activation_energy_ref": 82.50968773051864, - "activation_energy_abs_error": 0.3114453046582639, - "enthalpy_of_reaction_pred": 61.9752227824647, - "enthalpy_of_reaction_ref": 63.94781252229586, - "enthalpy_of_reaction_abs_error": 1.9725897398311645 - }, - "009151": { - "activation_energy_pred": 80.53175751090748, - "activation_energy_ref": 81.64680130413035, - "activation_energy_abs_error": 1.115043793222867, - "enthalpy_of_reaction_pred": 69.38432463398203, - "enthalpy_of_reaction_ref": 67.5186974106764, - "enthalpy_of_reaction_abs_error": 1.865627223305637 - }, - "008083": { - "activation_energy_pred": 70.57788815413369, - "activation_energy_ref": 71.89887628072756, - "activation_energy_abs_error": 1.3209881265938748, - "enthalpy_of_reaction_pred": 17.790852470236132, - "enthalpy_of_reaction_ref": 16.753959862224292, - "enthalpy_of_reaction_abs_error": 1.03689260801184 - }, - "010840": { - "activation_energy_pred": 110.25824518268928, - "activation_energy_ref": 108.93747222141246, - "activation_energy_abs_error": 1.3207729612768162, - "enthalpy_of_reaction_pred": 36.07714640168706, - "enthalpy_of_reaction_ref": 35.517416583083104, - "enthalpy_of_reaction_abs_error": 0.5597298186039552 - }, - "006119": { - "activation_energy_pred": 89.22450314825983, - "activation_energy_ref": 90.83909538577427, - "activation_energy_abs_error": 1.6145922375144437, - "enthalpy_of_reaction_pred": 80.11513628214016, - "enthalpy_of_reaction_ref": 81.53587407391751, - "enthalpy_of_reaction_abs_error": 1.4207377917773556 - }, - "009363": { - "activation_energy_pred": 120.59495566858095, - "activation_energy_ref": 136.37527170288377, - "activation_energy_abs_error": 15.780316034302814, - "enthalpy_of_reaction_pred": 107.46575694685453, - "enthalpy_of_reaction_ref": 104.29022225414519, - "enthalpy_of_reaction_abs_error": 3.175534692709334 - }, - "003659": { - "activation_energy_pred": 56.13126554695191, - "activation_energy_ref": 55.17916124072508, - "activation_energy_abs_error": 0.9521043062268291, - "enthalpy_of_reaction_pred": 14.728123437380418, - "enthalpy_of_reaction_ref": 9.496734872664092, - "enthalpy_of_reaction_abs_error": 5.231388564716326 - }, - "001932": { - "activation_energy_pred": 53.507677809277084, - "activation_energy_ref": 56.478178909339476, - "activation_energy_abs_error": 2.9705011000623927, - "enthalpy_of_reaction_pred": 6.080417932884302, - "enthalpy_of_reaction_ref": 6.434844109986443, - "enthalpy_of_reaction_abs_error": 0.3544261771021411 - }, - "002116": { - "activation_energy_pred": 103.93010651922668, - "activation_energy_ref": 107.33560669448343, - "activation_energy_abs_error": 3.4055001752567478, - "enthalpy_of_reaction_pred": 37.49591058603255, - "enthalpy_of_reaction_ref": 38.21942402393324, - "enthalpy_of_reaction_abs_error": 0.7235134379006922 - }, - "007464": { - "activation_energy_pred": 140.5927746478119, - "activation_energy_ref": 144.08471012336668, - "activation_energy_abs_error": 3.491935475554783, - "enthalpy_of_reaction_pred": 67.06475779291941, - "enthalpy_of_reaction_ref": 63.84569583856501, - "enthalpy_of_reaction_abs_error": 3.2190619543544017 - }, - "011501": { - "activation_energy_pred": 124.76116795590497, - "activation_energy_ref": 130.66088581475196, - "activation_energy_abs_error": 5.899717858846998, - "enthalpy_of_reaction_pred": 56.90820783836534, - "enthalpy_of_reaction_ref": 54.89068253317964, - "enthalpy_of_reaction_abs_error": 2.0175253051857 - }, - "005333": { - "activation_energy_pred": 72.98753526085056, - "activation_energy_ref": 76.31216681649676, - "activation_energy_abs_error": 3.3246315556461923, - "enthalpy_of_reaction_pred": 66.65939659738797, - "enthalpy_of_reaction_ref": 69.75026409089332, - "enthalpy_of_reaction_abs_error": 3.090867493505357 - }, - "001793": { - "activation_energy_pred": 148.79007882394944, - "activation_energy_ref": 151.8100939982396, - "activation_energy_abs_error": 3.0200151742901653, - "enthalpy_of_reaction_pred": 115.64054105660762, - "enthalpy_of_reaction_ref": 116.38972714837291, - "enthalpy_of_reaction_abs_error": 0.7491860917652957 - }, - "000641": { - "activation_energy_pred": 92.07329155012849, - "activation_energy_ref": 93.38023230756517, - "activation_energy_abs_error": 1.3069407574366778, - "enthalpy_of_reaction_pred": 39.35381606550072, - "enthalpy_of_reaction_ref": 40.375560867920285, - "enthalpy_of_reaction_abs_error": 1.021744802419562 - }, - "005101": { - "activation_energy_pred": 97.57944778935052, - "activation_energy_ref": 111.31323956948472, - "activation_energy_abs_error": 13.733791780134197, - "enthalpy_of_reaction_pred": 81.18483943701722, - "enthalpy_of_reaction_ref": 79.90837848820956, - "enthalpy_of_reaction_abs_error": 1.276460948807653 - }, - "000473": { - "activation_energy_pred": 69.27172430188511, - "activation_energy_ref": 68.03976971266093, - "activation_energy_abs_error": 1.2319545892241877, - "enthalpy_of_reaction_pred": 34.78224258264527, - "enthalpy_of_reaction_ref": 31.16035823596758, - "enthalpy_of_reaction_abs_error": 3.621884346677689 - }, - "002324": { - "activation_energy_pred": 84.0223678056791, - "activation_energy_ref": 94.76728804613231, - "activation_energy_abs_error": 10.744920240453212, - "enthalpy_of_reaction_pred": 18.331334064278053, - "enthalpy_of_reaction_ref": 20.97860411426518, - "enthalpy_of_reaction_abs_error": 2.647270049987128 - }, - "007656": { - "activation_energy_pred": 96.74620533190318, - "activation_energy_ref": 97.62864266426186, - "activation_energy_abs_error": 0.8824373323586769, - "enthalpy_of_reaction_pred": 45.67069469578564, - "enthalpy_of_reaction_ref": 45.896647866262356, - "enthalpy_of_reaction_abs_error": 0.22595317047671415 - }, - "011733": { - "activation_energy_pred": 49.97202738162014, - "activation_energy_ref": 56.415317585284356, - "activation_energy_abs_error": 6.443290203664219, - "enthalpy_of_reaction_pred": -113.55743491294561, - "enthalpy_of_reaction_ref": -108.92614831138053, - "enthalpy_of_reaction_abs_error": 4.63128660156508 - }, - "006784": { - "activation_energy_pred": 86.09421391616343, - "activation_energy_ref": 86.94962244314956, - "activation_energy_abs_error": 0.8554085269861389, - "enthalpy_of_reaction_pred": 36.79778852706659, - "enthalpy_of_reaction_ref": 42.512962224922376, - "enthalpy_of_reaction_abs_error": 5.715173697855789 - }, - "005565": { - "activation_energy_pred": 71.25349014665699, - "activation_energy_ref": 74.66645776905352, - "activation_energy_abs_error": 3.412967622396536, - "enthalpy_of_reaction_pred": 64.54251035407651, - "enthalpy_of_reaction_ref": 68.44821774793672, - "enthalpy_of_reaction_abs_error": 3.9057073938602116 - }, - "000017": { - "activation_energy_pred": 46.77417795028305, - "activation_energy_ref": 46.446044815384084, - "activation_energy_abs_error": 0.32813313489896245, - "enthalpy_of_reaction_pred": -6.575859394069994, - "enthalpy_of_reaction_ref": -8.071118678315543, - "enthalpy_of_reaction_abs_error": 1.4952592842455488 - }, - "002740": { - "activation_energy_pred": 74.94678103920887, - "activation_energy_ref": 77.0956567938556, - "activation_energy_abs_error": 2.148875754646724, - "enthalpy_of_reaction_pred": 35.649265139742056, - "enthalpy_of_reaction_ref": 34.33255311200628, - "enthalpy_of_reaction_abs_error": 1.3167120277357753 - }, - "003692": { - "activation_energy_pred": 62.324283811904024, - "activation_energy_ref": 61.54668770552962, - "activation_energy_abs_error": 0.7775961063744035, - "enthalpy_of_reaction_pred": 31.15651188933407, - "enthalpy_of_reaction_ref": 32.8742637555697, - "enthalpy_of_reaction_abs_error": 1.7177518662356306 - }, - "011357": { - "activation_energy_pred": 87.71565869826009, - "activation_energy_ref": 87.54967904597288, - "activation_energy_abs_error": 0.16597965228720568, - "enthalpy_of_reaction_pred": 0.42788126194500364, - "enthalpy_of_reaction_ref": 0.6502615005010739, - "enthalpy_of_reaction_abs_error": 0.22238023855607025 - }, - "007232": { - "activation_energy_pred": 122.75688204471953, - "activation_energy_ref": 126.11095955123892, - "activation_energy_abs_error": 3.3540775065193884, - "enthalpy_of_reaction_pred": 95.34996121397126, - "enthalpy_of_reaction_ref": 86.75180956406984, - "enthalpy_of_reaction_abs_error": 8.59815164990141 - }, - "010285": { - "activation_energy_pred": 107.600877345365, - "activation_energy_ref": 107.4531484391191, - "activation_energy_abs_error": 0.14772890624590218, - "enthalpy_of_reaction_pred": 88.66150148780434, - "enthalpy_of_reaction_ref": 89.3062795556616, - "enthalpy_of_reaction_abs_error": 0.6447780678572599 - }, - "002572": { - "activation_energy_pred": 54.487300698441686, - "activation_energy_ref": 53.48087286259397, - "activation_energy_abs_error": 1.0064278358477168, - "enthalpy_of_reaction_pred": -49.746826717455406, - "enthalpy_of_reaction_ref": -50.13949403393781, - "enthalpy_of_reaction_abs_error": 0.3926673164824024 - }, - "011959": { - "activation_energy_pred": 68.95644337203703, - "activation_energy_ref": 71.67153186560608, - "activation_energy_abs_error": 2.7150884935690556, - "enthalpy_of_reaction_pred": 14.818203703063773, - "enthalpy_of_reaction_ref": 16.20995861585834, - "enthalpy_of_reaction_abs_error": 1.3917549127945676 - }, - "008048": { - "activation_energy_pred": 78.39235120118246, - "activation_energy_ref": 82.92275925542344, - "activation_energy_abs_error": 4.530408054240979, - "enthalpy_of_reaction_pred": 61.93018264960847, - "enthalpy_of_reaction_ref": 63.84817807766376, - "enthalpy_of_reaction_abs_error": 1.917995428055292 - }, - "011165": { - "activation_energy_pred": 109.4475227916555, - "activation_energy_ref": 115.80885012084036, - "activation_energy_abs_error": 6.36132732918486, - "enthalpy_of_reaction_pred": 16.81122958107153, - "enthalpy_of_reaction_ref": 16.706171126978006, - "enthalpy_of_reaction_abs_error": 0.10505845409352332 - }, - "008874": { - "activation_energy_pred": 124.51344722532667, - "activation_energy_ref": 123.77262640497065, - "activation_energy_abs_error": 0.7408208203560207, - "enthalpy_of_reaction_pred": 107.01535561852506, - "enthalpy_of_reaction_ref": 97.15471288823755, - "enthalpy_of_reaction_abs_error": 9.860642730287509 - }, - "007000": { - "activation_energy_pred": 99.24593270430341, - "activation_energy_ref": 101.26422434180859, - "activation_energy_abs_error": 2.018291637505172, - "enthalpy_of_reaction_pred": 61.637421786173945, - "enthalpy_of_reaction_ref": 58.568861246458255, - "enthalpy_of_reaction_abs_error": 3.0685605397156905 - }, - "004685": { - "activation_energy_pred": 69.49692496607895, - "activation_energy_ref": 71.59923794504721, - "activation_energy_abs_error": 2.102312978968257, - "enthalpy_of_reaction_pred": 14.547962906071916, - "enthalpy_of_reaction_ref": 15.006320062064333, - "enthalpy_of_reaction_abs_error": 0.45835715599241666 - }, - "005757": { - "activation_energy_pred": 93.6609562326048, - "activation_energy_ref": 96.48635338770691, - "activation_energy_abs_error": 2.8253971551021095, - "enthalpy_of_reaction_pred": 27.620861461706227, - "enthalpy_of_reaction_ref": 28.093035123922164, - "enthalpy_of_reaction_abs_error": 0.47217366221593693 - }, - "000225": { - "activation_energy_pred": 63.40524699995876, - "activation_energy_ref": 64.37400307352073, - "activation_energy_abs_error": 0.9687560735619627, - "enthalpy_of_reaction_pred": 27.936142391554313, - "enthalpy_of_reaction_ref": 30.095307717187097, - "enthalpy_of_reaction_abs_error": 2.1591653256327845 - }, - "004443": { - "activation_energy_pred": 131.29198721714783, - "activation_energy_ref": 135.55063925663126, - "activation_energy_abs_error": 4.258652039483422, - "enthalpy_of_reaction_pred": 87.91833929601125, - "enthalpy_of_reaction_ref": 87.05920153204352, - "enthalpy_of_reaction_abs_error": 0.8591377639677376 - }, - "005591": { - "activation_energy_pred": 47.67498060700018, - "activation_energy_ref": 44.22149626357714, - "activation_energy_abs_error": 3.4534843434230424, - "enthalpy_of_reaction_pred": 20.44822030758951, - "enthalpy_of_reaction_ref": 23.47006167753716, - "enthalpy_of_reaction_abs_error": 3.0218413699476514 - }, - "001131": { - "activation_energy_pred": 81.22987956987345, - "activation_energy_ref": 84.42846335150534, - "activation_energy_abs_error": 3.1985837816318963, - "enthalpy_of_reaction_pred": 48.82350399432471, - "enthalpy_of_reaction_ref": 51.92359476874117, - "enthalpy_of_reaction_abs_error": 3.100090774416458 - }, - "003666": { - "activation_energy_pred": 92.03951145050814, - "activation_energy_ref": 95.4286028118513, - "activation_energy_abs_error": 3.389091361343162, - "enthalpy_of_reaction_pred": 35.18760377817671, - "enthalpy_of_reaction_ref": 36.73226044763578, - "enthalpy_of_reaction_abs_error": 1.5446566694590729 - }, - "006314": { - "activation_energy_pred": 70.21756709142937, - "activation_energy_ref": 71.34544639108935, - "activation_energy_abs_error": 1.1278792996599805, - "enthalpy_of_reaction_pred": 11.462713806773536, - "enthalpy_of_reaction_ref": 9.472287041717209, - "enthalpy_of_reaction_abs_error": 1.990426765056327 - }, - "010271": { - "activation_energy_pred": 96.29580400351551, - "activation_energy_ref": 99.3093748340325, - "activation_energy_abs_error": 3.013570830516983, - "enthalpy_of_reaction_pred": 82.19824242583127, - "enthalpy_of_reaction_ref": 53.86542998152436, - "enthalpy_of_reaction_abs_error": 28.33281244430691 - }, - "002586": { - "activation_energy_pred": 70.07118665971211, - "activation_energy_ref": 72.1374415687751, - "activation_energy_abs_error": 2.066254909062991, - "enthalpy_of_reaction_pred": 51.07551063611754, - "enthalpy_of_reaction_ref": 46.76414786762325, - "enthalpy_of_reaction_abs_error": 4.311362768494291 - }, - "003454": { - "activation_energy_pred": 48.8910641935654, - "activation_energy_ref": 49.66106670946465, - "activation_energy_abs_error": 0.7700025158992503, - "enthalpy_of_reaction_pred": 16.169407688168576, - "enthalpy_of_reaction_ref": 17.043640438700095, - "enthalpy_of_reaction_abs_error": 0.8742327505315188 - }, - "006126": { - "activation_energy_pred": 91.30760929192184, - "activation_energy_ref": 93.59235547689605, - "activation_energy_abs_error": 2.2847461849742103, - "enthalpy_of_reaction_pred": 75.50978269966436, - "enthalpy_of_reaction_ref": 77.61615561496001, - "enthalpy_of_reaction_abs_error": 2.106372915295651 - }, - "009952": { - "activation_energy_pred": 61.93018264960847, - "activation_energy_ref": 62.92360872720019, - "activation_energy_abs_error": 0.993426077591721, - "enthalpy_of_reaction_pred": 33.802619693480665, - "enthalpy_of_reaction_ref": 35.569364074472105, - "enthalpy_of_reaction_abs_error": 1.7667443809914403 - }, - "011191": { - "activation_energy_pred": 48.57578326371731, - "activation_energy_ref": 46.22851144775632, - "activation_energy_abs_error": 2.347271815960994, - "enthalpy_of_reaction_pred": -32.76669663822395, - "enthalpy_of_reaction_ref": -32.879840494832024, - "enthalpy_of_reaction_abs_error": 0.11314385660807602 - }, - "010043": { - "activation_energy_pred": 56.81812757271109, - "activation_energy_ref": 57.46112979380996, - "activation_energy_abs_error": 0.6430022210988682, - "enthalpy_of_reaction_pred": 23.803710203850642, - "enthalpy_of_reaction_ref": 23.433613544038963, - "enthalpy_of_reaction_abs_error": 0.3700966598116793 - }, - "008880": { - "activation_energy_pred": 87.26525736987242, - "activation_energy_ref": 89.2641217764176, - "activation_energy_abs_error": 1.9988644065451808, - "enthalpy_of_reaction_pred": 67.28995845708414, - "enthalpy_of_reaction_ref": 55.48133327130927, - "enthalpy_of_reaction_abs_error": 11.808625185774872 - }, - "004671": { - "activation_energy_pred": 81.8717014627764, - "activation_energy_ref": 81.17791118202149, - "activation_energy_abs_error": 0.6937902807549108, - "enthalpy_of_reaction_pred": 28.09378285650746, - "enthalpy_of_reaction_ref": 28.661383109458257, - "enthalpy_of_reaction_abs_error": 0.5676002529507969 - }, - "001303": { - "activation_energy_pred": 92.79393367550801, - "activation_energy_ref": 97.26462600045488, - "activation_energy_abs_error": 4.470692324946867, - "enthalpy_of_reaction_pred": 15.651446160540218, - "enthalpy_of_reaction_ref": 16.783526601531776, - "enthalpy_of_reaction_abs_error": 1.1320804409915581 - }, - "003030": { - "activation_energy_pred": 46.14361609055777, - "activation_energy_ref": 46.59773104346823, - "activation_energy_abs_error": 0.45411495291045867, - "enthalpy_of_reaction_pred": 3.670770826138323, - "enthalpy_of_reaction_ref": 5.831291149894241, - "enthalpy_of_reaction_abs_error": 2.160520323755918 - }, - "010427": { - "activation_energy_pred": 81.43256016759551, - "activation_energy_ref": 81.02487530658254, - "activation_energy_abs_error": 0.4076848610129673, - "enthalpy_of_reaction_pred": 22.677706882939674, - "enthalpy_of_reaction_ref": 22.12715882170596, - "enthalpy_of_reaction_abs_error": 0.5505480612337124 - }, - "007490": { - "activation_energy_pred": 61.45726125483634, - "activation_energy_ref": 60.045840218896046, - "activation_energy_abs_error": 1.4114210359402932, - "enthalpy_of_reaction_pred": 35.62674507332849, - "enthalpy_of_reaction_ref": 35.94278528512223, - "enthalpy_of_reaction_abs_error": 0.31604021179373376 - }, - "006542": { - "activation_energy_pred": 67.5601992541051, - "activation_energy_ref": 67.93441043654457, - "activation_energy_abs_error": 0.37421118243946694, - "enthalpy_of_reaction_pred": 7.76942291422165, - "enthalpy_of_reaction_ref": 7.607712486817036, - "enthalpy_of_reaction_abs_error": 0.16171042740461417 - }, - "004215": { - "activation_energy_pred": 81.64650079858257, - "activation_energy_ref": 83.1945563145564, - "activation_energy_abs_error": 1.5480555159738287, - "enthalpy_of_reaction_pred": 70.15000689218869, - "enthalpy_of_reaction_ref": 70.21032967304927, - "enthalpy_of_reaction_abs_error": 0.060322780860587955 - }, - "001767": { - "activation_energy_pred": 122.35152084918809, - "activation_energy_ref": 122.76206466535223, - "activation_energy_abs_error": 0.41054381616413593, - "enthalpy_of_reaction_pred": 107.12795595059288, - "enthalpy_of_reaction_ref": 106.14476870596991, - "enthalpy_of_reaction_abs_error": 0.9831872446229681 - }, - "004027": { - "activation_energy_pred": 132.12522967462428, - "activation_energy_ref": 135.16273707308574, - "activation_energy_abs_error": 3.0375073984614573, - "enthalpy_of_reaction_pred": 88.69528158745379, - "enthalpy_of_reaction_ref": 85.6122430509713, - "enthalpy_of_reaction_abs_error": 3.0830385364824906 - }, - "001555": { - "activation_energy_pred": 93.75103649828816, - "activation_energy_ref": 94.23771794838831, - "activation_energy_abs_error": 0.48668145010014996, - "enthalpy_of_reaction_pred": 77.17626761461725, - "enthalpy_of_reaction_ref": 79.00089019609732, - "enthalpy_of_reaction_abs_error": 1.824622581480071 - }, - "000487": { - "activation_energy_pred": 89.25828324788017, - "activation_energy_ref": 91.9891549863678, - "activation_energy_abs_error": 2.7308717384876218, - "enthalpy_of_reaction_pred": 73.55053692130605, - "enthalpy_of_reaction_ref": 88.9892748958664, - "enthalpy_of_reaction_abs_error": 15.438737974560354 - }, - "003202": { - "activation_energy_pred": 53.46263767639175, - "activation_energy_ref": 52.181011382024735, - "activation_energy_abs_error": 1.2816262943670154, - "enthalpy_of_reaction_pred": 34.41066148673417, - "enthalpy_of_reaction_ref": 33.35828451102134, - "enthalpy_of_reaction_abs_error": 1.052376975712832 - }, - "009738": { - "activation_energy_pred": 72.62721419814625, - "activation_energy_ref": 74.11836811035755, - "activation_energy_abs_error": 1.4911539122113027, - "enthalpy_of_reaction_pred": 12.183355932153063, - "enthalpy_of_reaction_ref": 12.655964148434578, - "enthalpy_of_reaction_abs_error": 0.4726082162815146 - }, - "010615": { - "activation_energy_pred": 70.73552861905773, - "activation_energy_ref": 71.78288994377363, - "activation_energy_abs_error": 1.0473613247158937, - "enthalpy_of_reaction_pred": 65.44331301082275, - "enthalpy_of_reaction_ref": 66.88846331342938, - "enthalpy_of_reaction_abs_error": 1.4451503026066348 - }, - "006770": { - "activation_energy_pred": 106.60999442299362, - "activation_energy_ref": 114.13214198101196, - "activation_energy_abs_error": 7.522147558018332, - "enthalpy_of_reaction_pred": 19.164576521754498, - "enthalpy_of_reaction_ref": 19.979670250293566, - "enthalpy_of_reaction_abs_error": 0.8150937285390683 - }, - "007602": { - "activation_energy_pred": 67.76287985188537, - "activation_energy_ref": 71.12602183551644, - "activation_energy_abs_error": 3.363141983631067, - "enthalpy_of_reaction_pred": -11.575314138870453, - "enthalpy_of_reaction_ref": -10.181373411731329, - "enthalpy_of_reaction_abs_error": 1.3939407271391246 - }, - "011767": { - "activation_energy_pred": 112.05985049615265, - "activation_energy_ref": 114.0433038365154, - "activation_energy_abs_error": 1.9834533403627574, - "enthalpy_of_reaction_pred": 97.714568187861, - "enthalpy_of_reaction_ref": 92.55170886343694, - "enthalpy_of_reaction_abs_error": 5.162859324424062 - }, - "002370": { - "activation_energy_pred": 83.51566631128662, - "activation_energy_ref": 85.2276561253675, - "activation_energy_abs_error": 1.71198981408088, - "enthalpy_of_reaction_pred": 63.32642676751129, - "enthalpy_of_reaction_ref": 64.16103835124522, - "enthalpy_of_reaction_abs_error": 0.8346115837339312 - }, - "009798": { - "activation_energy_pred": 96.71242523225374, - "activation_energy_ref": 98.76266651184415, - "activation_energy_abs_error": 2.0502412795904092, - "enthalpy_of_reaction_pred": 60.015977004077286, - "enthalpy_of_reaction_ref": 63.930425553175155, - "enthalpy_of_reaction_abs_error": 3.9144485490978695 - }, - "005969": { - "activation_energy_pred": 102.83788329796516, - "activation_energy_ref": 105.7287736145372, - "activation_energy_abs_error": 2.8908903165720403, - "enthalpy_of_reaction_pred": 35.72808537221863, - "enthalpy_of_reaction_ref": 37.78744407053455, - "enthalpy_of_reaction_abs_error": 2.0593586983159184 - }, - "000427": { - "activation_energy_pred": 98.43521031324053, - "activation_energy_ref": 99.6273511921172, - "activation_energy_abs_error": 1.1921408788766712, - "enthalpy_of_reaction_pred": 70.20630705822259, - "enthalpy_of_reaction_ref": 62.94965325598605, - "enthalpy_of_reaction_abs_error": 7.256653802236542 - }, - "005155": { - "activation_energy_pred": 99.67381396621931, - "activation_energy_ref": 103.14474340979359, - "activation_energy_abs_error": 3.4709294435742777, - "enthalpy_of_reaction_pred": 21.68682396056829, - "enthalpy_of_reaction_ref": 23.0508819129318, - "enthalpy_of_reaction_abs_error": 1.3640579523635097 - }, - "004087": { - "activation_energy_pred": 125.63945054623764, - "activation_energy_ref": 130.08205578578054, - "activation_energy_abs_error": 4.4426052395429, - "enthalpy_of_reaction_pred": 89.74246467588819, - "enthalpy_of_reaction_ref": 92.75573000722216, - "enthalpy_of_reaction_abs_error": 3.013265331333969 - }, - "000615": { - "activation_energy_pred": 87.63683846578351, - "activation_energy_ref": 90.87309209082741, - "activation_energy_abs_error": 3.2362536250439007, - "enthalpy_of_reaction_pred": 72.0416924713063, - "enthalpy_of_reaction_ref": 79.61460661294404, - "enthalpy_of_reaction_abs_error": 7.572914141637739 - }, - "005367": { - "activation_energy_pred": 50.782749772653915, - "activation_energy_ref": 51.38057319019572, - "activation_energy_abs_error": 0.5978234175418038, - "enthalpy_of_reaction_pred": -13.17423885455355, - "enthalpy_of_reaction_ref": -14.147065346565796, - "enthalpy_of_reaction_abs_error": 0.9728264920122456 - }, - "007430": { - "activation_energy_pred": 98.84057150874287, - "activation_energy_ref": 110.94413298825384, - "activation_energy_abs_error": 12.103561479510972, - "enthalpy_of_reaction_pred": -8.017143644829048, - "enthalpy_of_reaction_ref": -7.2716722024197225, - "enthalpy_of_reaction_abs_error": 0.7454714424093254 - }, - "010487": { - "activation_energy_pred": 136.7193232238933, - "activation_energy_ref": 139.74896425625775, - "activation_energy_abs_error": 3.0296410323644523, - "enthalpy_of_reaction_pred": 73.2127359250444, - "enthalpy_of_reaction_ref": 68.22554350915016, - "enthalpy_of_reaction_abs_error": 4.987192415894242 - }, - "011555": { - "activation_energy_pred": 119.31131188274594, - "activation_energy_ref": 120.87115109156002, - "activation_energy_abs_error": 1.5598392088140827, - "enthalpy_of_reaction_pred": 62.56074450930464, - "enthalpy_of_reaction_ref": 57.6480492343544, - "enthalpy_of_reaction_abs_error": 4.912695274950238 - }, - "003090": { - "activation_energy_pred": 70.60040822054725, - "activation_energy_ref": 72.52770036406582, - "activation_energy_abs_error": 1.9272921435185708, - "enthalpy_of_reaction_pred": 44.51091127525433, - "enthalpy_of_reaction_ref": 43.341071763745276, - "enthalpy_of_reaction_abs_error": 1.1698395115090534 - }, - "008478": { - "activation_energy_pred": 78.50495153325028, - "activation_energy_ref": 83.02355296100723, - "activation_energy_abs_error": 4.518601427756948, - "enthalpy_of_reaction_pred": 54.63368113015895, - "enthalpy_of_reaction_ref": 53.72777787677478, - "enthalpy_of_reaction_abs_error": 0.9059032533841673 - }, - "002142": { - "activation_energy_pred": 97.08400632813573, - "activation_energy_ref": 100.37995364828384, - "activation_energy_abs_error": 3.295947320148116, - "enthalpy_of_reaction_pred": 73.68565731981653, - "enthalpy_of_reaction_ref": 75.10050072250306, - "enthalpy_of_reaction_abs_error": 1.4148434026865289 - }, - "000271": { - "activation_energy_pred": 108.10757883978658, - "activation_energy_ref": 109.95206457973109, - "activation_energy_abs_error": 1.8444857399445027, - "enthalpy_of_reaction_pred": 34.8272827155015, - "enthalpy_of_reaction_ref": 36.47816041010083, - "enthalpy_of_reaction_abs_error": 1.6508776945993304 - }, - "005703": { - "activation_energy_pred": 60.894259594380856, - "activation_energy_ref": 63.101865274307784, - "activation_energy_abs_error": 2.207605679926928, - "enthalpy_of_reaction_pred": 36.86534872633638, - "enthalpy_of_reaction_ref": 40.97644992481219, - "enthalpy_of_reaction_abs_error": 4.111101198475808 - }, - "011131": { - "activation_energy_pred": 115.08879942935891, - "activation_energy_ref": 114.01044367655413, - "activation_energy_abs_error": 1.0783557528047822, - "enthalpy_of_reaction_pred": 36.50502766363206, - "enthalpy_of_reaction_ref": 33.39626426954055, - "enthalpy_of_reaction_abs_error": 3.108763394091511 - }, - "006186": { - "activation_energy_pred": 85.5537323221215, - "activation_energy_ref": 87.57518146935035, - "activation_energy_abs_error": 2.02144914722885, - "enthalpy_of_reaction_pred": 77.30012797992094, - "enthalpy_of_reaction_ref": 79.25663161012926, - "enthalpy_of_reaction_abs_error": 1.9565036302083172 - }, - "007054": { - "activation_energy_pred": 90.5306670005084, - "activation_energy_ref": 90.7512686609698, - "activation_energy_abs_error": 0.22060166046139784, - "enthalpy_of_reaction_pred": 22.880387480719946, - "enthalpy_of_reaction_ref": 22.87235001474619, - "enthalpy_of_reaction_abs_error": 0.008037465973757207 - }, - "008820": { - "activation_energy_pred": 80.05883611613535, - "activation_energy_ref": 79.54821090472979, - "activation_energy_abs_error": 0.5106252114055678, - "enthalpy_of_reaction_pred": 11.440193740359973, - "enthalpy_of_reaction_ref": 11.774570836831117, - "enthalpy_of_reaction_abs_error": 0.3343770964711439 - }, - "002526": { - "activation_energy_pred": 47.14575904616504, - "activation_energy_ref": 46.09342516644392, - "activation_energy_abs_error": 1.0523338797211181, - "enthalpy_of_reaction_pred": 1.0697031548479572, - "enthalpy_of_reaction_ref": -0.7078524981916416, - "enthalpy_of_reaction_abs_error": 1.7775556530395988 - }, - "007868": { - "activation_energy_pred": 82.423443089996, - "activation_energy_ref": 83.83111100058886, - "activation_energy_abs_error": 1.4076679105928633, - "enthalpy_of_reaction_pred": 54.205799868213944, - "enthalpy_of_reaction_ref": 50.3561674625671, - "enthalpy_of_reaction_abs_error": 3.849632405646844 - }, - "011303": { - "activation_energy_pred": 72.58217406531912, - "activation_energy_ref": 71.77211962259025, - "activation_energy_abs_error": 0.8100544427288696, - "enthalpy_of_reaction_pred": 47.24709934502607, - "enthalpy_of_reaction_ref": 44.49944774710457, - "enthalpy_of_reaction_abs_error": 2.7476515979215037 - }, - "007266": { - "activation_energy_pred": 132.39547047164524, - "activation_energy_ref": 134.62825891014654, - "activation_energy_abs_error": 2.232788438501302, - "enthalpy_of_reaction_pred": 63.48406723246444, - "enthalpy_of_reaction_ref": 62.66836574397166, - "enthalpy_of_reaction_abs_error": 0.8157014884927776 - }, - "002714": { - "activation_energy_pred": 115.16761966183549, - "activation_energy_ref": 119.9456114860368, - "activation_energy_abs_error": 4.777991824201308, - "enthalpy_of_reaction_pred": 61.727502051828196, - "enthalpy_of_reaction_ref": 62.326455673377495, - "enthalpy_of_reaction_abs_error": 0.598953621549299 - }, - "000043": { - "activation_energy_pred": 46.77417795025394, - "activation_energy_ref": 47.94740836578421, - "activation_energy_abs_error": 1.17323041553027, - "enthalpy_of_reaction_pred": 9.751188758993521, - "enthalpy_of_reaction_ref": 13.335891032736981, - "enthalpy_of_reaction_abs_error": 3.58470227374346 - }, - "001191": { - "activation_energy_pred": 73.47171668882947, - "activation_energy_ref": 78.76074383515515, - "activation_energy_abs_error": 5.2890271463256795, - "enthalpy_of_reaction_pred": -11.654134371347027, - "enthalpy_of_reaction_ref": -8.579023322032299, - "enthalpy_of_reaction_abs_error": 3.075111049314728 - }, - "005531": { - "activation_energy_pred": 93.98749719568877, - "activation_energy_ref": 99.77874042000622, - "activation_energy_abs_error": 5.791243224317441, - "enthalpy_of_reaction_pred": -32.22621504421113, - "enthalpy_of_reaction_ref": -30.550437372759916, - "enthalpy_of_reaction_abs_error": 1.6757776714512147 - }, - "000285": { - "activation_energy_pred": 86.40949484601151, - "activation_energy_ref": 86.82211239720345, - "activation_energy_abs_error": 0.41261755119194277, - "enthalpy_of_reaction_pred": 79.25937375827925, - "enthalpy_of_reaction_ref": 80.09235616447404, - "enthalpy_of_reaction_abs_error": 0.8329824061947875 - }, - "001357": { - "activation_energy_pred": 47.83262107189512, - "activation_energy_ref": 48.323337982816156, - "activation_energy_abs_error": 0.4907169109210372, - "enthalpy_of_reaction_pred": 13.106678655283758, - "enthalpy_of_reaction_ref": 13.612837308930466, - "enthalpy_of_reaction_abs_error": 0.5061586536467075 - }, - "004625": { - "activation_energy_pred": 58.597212819731794, - "activation_energy_ref": 60.9560384733777, - "activation_energy_abs_error": 2.3588256536459085, - "enthalpy_of_reaction_pred": 13.91740104634664, - "enthalpy_of_reaction_ref": 15.875999403797323, - "enthalpy_of_reaction_abs_error": 1.9585983574506827 - }, - "009906": { - "activation_energy_pred": 88.68402155424701, - "activation_energy_ref": 93.460261788161, - "activation_energy_abs_error": 4.776240233913995, - "enthalpy_of_reaction_pred": 55.219202857027994, - "enthalpy_of_reaction_ref": 38.12456555382232, - "enthalpy_of_reaction_abs_error": 17.094637303205673 - }, - "006172": { - "activation_energy_pred": 85.15963115979685, - "activation_energy_ref": 86.75014314995497, - "activation_energy_abs_error": 1.5905119901581202, - "enthalpy_of_reaction_pred": 23.488429274002556, - "enthalpy_of_reaction_ref": 25.801703878794797, - "enthalpy_of_reaction_abs_error": 2.313274604792241 - }, - "010017": { - "activation_energy_pred": 43.4862482532335, - "activation_energy_ref": 54.91450147412252, - "activation_energy_abs_error": 11.428253220889019, - "enthalpy_of_reaction_pred": -12.476116795587586, - "enthalpy_of_reaction_ref": -10.53848665577243, - "enthalpy_of_reaction_abs_error": 1.9376301398151554 - }, - "003400": { - "activation_energy_pred": 71.70389147504466, - "activation_energy_ref": 76.9511419319897, - "activation_energy_abs_error": 5.247250456945039, - "enthalpy_of_reaction_pred": 45.490534164448036, - "enthalpy_of_reaction_ref": 39.074716582050314, - "enthalpy_of_reaction_abs_error": 6.415817582397722 - }, - "006340": { - "activation_energy_pred": 74.92426097282441, - "activation_energy_ref": 74.2366284787422, - "activation_energy_abs_error": 0.6876324940822087, - "enthalpy_of_reaction_pred": 62.67334484140156, - "enthalpy_of_reaction_ref": 58.55179255013354, - "enthalpy_of_reaction_abs_error": 4.121552291268017 - }, - "010225": { - "activation_energy_pred": 78.32479100194178, - "activation_energy_ref": 76.31232582734083, - "activation_energy_abs_error": 2.0124651746009476, - "enthalpy_of_reaction_pred": 37.67607111739926, - "enthalpy_of_reaction_ref": 32.642832120356616, - "enthalpy_of_reaction_abs_error": 5.033238997042645 - }, - "007292": { - "activation_energy_pred": 57.065848303289386, - "activation_energy_ref": 54.48664475980331, - "activation_energy_abs_error": 2.5792035434860736, - "enthalpy_of_reaction_pred": 20.583340706070885, - "enthalpy_of_reaction_ref": 19.49087609318667, - "enthalpy_of_reaction_abs_error": 1.0924646128842141 - }, - "009308": { - "activation_energy_pred": 56.457806510006776, - "activation_energy_ref": 61.911728966777446, - "activation_energy_abs_error": 5.45392245677067, - "enthalpy_of_reaction_pred": 48.08034180250252, - "enthalpy_of_reaction_ref": 45.09554187883623, - "enthalpy_of_reaction_abs_error": 2.984799923666287 - }, - "003632": { - "activation_energy_pred": 109.56012312372332, - "activation_energy_ref": 114.77785071218386, - "activation_energy_abs_error": 5.217727588460548, - "enthalpy_of_reaction_pred": 63.16878630258725, - "enthalpy_of_reaction_ref": 67.19119150569895, - "enthalpy_of_reaction_abs_error": 4.022405203111703 - }, - "001165": { - "activation_energy_pred": 73.66313725340297, - "activation_energy_ref": 74.92347497254377, - "activation_energy_abs_error": 1.2603377191408072, - "enthalpy_of_reaction_pred": 9.79622889184975, - "enthalpy_of_reaction_ref": 10.168088785634609, - "enthalpy_of_reaction_abs_error": 0.3718598937848583 - }, - "004417": { - "activation_energy_pred": 69.20416410264443, - "activation_energy_ref": 72.3063651677221, - "activation_energy_abs_error": 3.1022010650776792, - "enthalpy_of_reaction_pred": -9.345827563491184, - "enthalpy_of_reaction_ref": -9.920665887882933, - "enthalpy_of_reaction_abs_error": 0.5748383243917488 - }, - "001959": { - "activation_energy_pred": 79.39449415678973, - "activation_energy_ref": 82.75175539992051, - "activation_energy_abs_error": 3.357261243130779, - "enthalpy_of_reaction_pred": 45.72699486181955, - "enthalpy_of_reaction_ref": 47.075621847383445, - "enthalpy_of_reaction_abs_error": 1.3486269855638966 - }, - "010641": { - "activation_energy_pred": 110.43840571405599, - "activation_energy_ref": 112.83023174476693, - "activation_energy_abs_error": 2.391826030710945, - "enthalpy_of_reaction_pred": 97.42180732442648, - "enthalpy_of_reaction_ref": 91.56620458015823, - "enthalpy_of_reaction_abs_error": 5.8556027442682534 - }, - "006724": { - "activation_energy_pred": 85.3060115915141, - "activation_energy_ref": 88.03405403054785, - "activation_energy_abs_error": 2.728042439033743, - "enthalpy_of_reaction_pred": 9.683628559752833, - "enthalpy_of_reaction_ref": 10.189823391236132, - "enthalpy_of_reaction_abs_error": 0.5061948314832989 - }, - "011793": { - "activation_energy_pred": 126.56277326936834, - "activation_energy_ref": 130.66966486015008, - "activation_energy_abs_error": 4.106891590781743, - "enthalpy_of_reaction_pred": 123.50004423651262, - "enthalpy_of_reaction_ref": 130.3070463501499, - "enthalpy_of_reaction_abs_error": 6.807002113637282 - }, - "003256": { - "activation_energy_pred": 112.16119079501368, - "activation_energy_ref": 114.48442635161337, - "activation_energy_abs_error": 2.323235556599684, - "enthalpy_of_reaction_pred": 30.42460973074776, - "enthalpy_of_reaction_ref": 31.912492632807698, - "enthalpy_of_reaction_abs_error": 1.487882902059937 - }, - "002384": { - "activation_energy_pred": 80.93711870643892, - "activation_energy_ref": 85.03193435881985, - "activation_energy_abs_error": 4.09481565238093, - "enthalpy_of_reaction_pred": -17.41927137435414, - "enthalpy_of_reaction_ref": -18.17912180244457, - "enthalpy_of_reaction_abs_error": 0.7598504280904308 - }, - "001501": { - "activation_energy_pred": 99.40357316919835, - "activation_energy_ref": 103.2809683069936, - "activation_energy_abs_error": 3.877395137795247, - "enthalpy_of_reaction_pred": 65.85993423953187, - "enthalpy_of_reaction_ref": 67.74834302836098, - "enthalpy_of_reaction_abs_error": 1.8884087888291106 - }, - "004073": { - "activation_energy_pred": 65.13929211415234, - "activation_energy_ref": 66.25220838867244, - "activation_energy_abs_error": 1.1129162745201029, - "enthalpy_of_reaction_pred": -9.638588426925708, - "enthalpy_of_reaction_ref": -9.344529004039941, - "enthalpy_of_reaction_abs_error": 0.29405942288576625 - }, - "001733": { - "activation_energy_pred": 91.27382919230149, - "activation_energy_ref": 91.61446652037557, - "activation_energy_abs_error": 0.34063732807408087, - "enthalpy_of_reaction_pred": 21.258942698623287, - "enthalpy_of_reaction_ref": 20.592565508239204, - "enthalpy_of_reaction_abs_error": 0.6663771903840825 - }, - "005393": { - "activation_energy_pred": 75.9151438951958, - "activation_energy_ref": 77.87388303366606, - "activation_energy_abs_error": 1.9587391384702642, - "enthalpy_of_reaction_pred": 51.18811096821446, - "enthalpy_of_reaction_ref": 46.311599597742315, - "enthalpy_of_reaction_abs_error": 4.876511370472144 - }, - "004241": { - "activation_energy_pred": 49.52162605326157, - "activation_energy_ref": 51.3280741807248, - "activation_energy_abs_error": 1.8064481274632271, - "enthalpy_of_reaction_pred": 14.457882640388561, - "enthalpy_of_reaction_ref": 17.327072276064428, - "enthalpy_of_reaction_abs_error": 2.869189635675866 - }, - "010473": { - "activation_energy_pred": 87.71565869826009, - "activation_energy_ref": 87.90137085941387, - "activation_energy_abs_error": 0.18571216115378775, - "enthalpy_of_reaction_pred": 75.6674231646175, - "enthalpy_of_reaction_ref": 74.30027971166419, - "enthalpy_of_reaction_abs_error": 1.3671434529533144 - }, - "003858": { - "activation_energy_pred": 106.31723355953, - "activation_energy_ref": 107.66944617780973, - "activation_energy_abs_error": 1.3522126182797365, - "enthalpy_of_reaction_pred": 28.17260308895493, - "enthalpy_of_reaction_ref": 25.43960130706546, - "enthalpy_of_reaction_abs_error": 2.7330017818894703 - }, - "006516": { - "activation_energy_pred": 65.17307221380179, - "activation_energy_ref": 69.86518635999528, - "activation_energy_abs_error": 4.692114146193489, - "enthalpy_of_reaction_pred": 56.61544697495992, - "enthalpy_of_reaction_ref": 56.502581685141195, - "enthalpy_of_reaction_abs_error": 0.11286528981872834 - }, - "003064": { - "activation_energy_pred": 91.29634925871505, - "activation_energy_ref": 98.06345230885199, - "activation_energy_abs_error": 6.767103050136939, - "enthalpy_of_reaction_pred": 12.02571546722902, - "enthalpy_of_reaction_ref": 8.549950495391386, - "enthalpy_of_reaction_abs_error": 3.475764971837634 - }, - "000840": { - "activation_energy_pred": 54.205799868213944, - "activation_energy_ref": 55.892388043605024, - "activation_energy_abs_error": 1.6865881753910799, - "enthalpy_of_reaction_pred": 11.620354271697579, - "enthalpy_of_reaction_ref": 13.43422257952625, - "enthalpy_of_reaction_abs_error": 1.8138683078286704 - }, - "001992": { - "activation_energy_pred": 66.25403540185653, - "activation_energy_ref": 67.22646236870787, - "activation_energy_abs_error": 0.9724269668513443, - "enthalpy_of_reaction_pred": 51.109290735737886, - "enthalpy_of_reaction_ref": 52.81785760898492, - "enthalpy_of_reaction_abs_error": 1.7085668732470367 - }, - "007259": { - "activation_energy_pred": 91.65667032139027, - "activation_energy_ref": 94.68132954245084, - "activation_energy_abs_error": 3.024659221060574, - "enthalpy_of_reaction_pred": 77.82934954072698, - "enthalpy_of_reaction_ref": 78.4061102574342, - "enthalpy_of_reaction_abs_error": 0.5767607167072129 - }, - "008211": { - "activation_energy_pred": 105.55155130132334, - "activation_energy_ref": 104.49982371399528, - "activation_energy_abs_error": 1.0517275873280596, - "enthalpy_of_reaction_pred": -8.760305836622138, - "enthalpy_of_reaction_ref": -9.359659888403257, - "enthalpy_of_reaction_abs_error": 0.5993540517811198 - }, - "011932": { - "activation_energy_pred": 91.29634925874416, - "activation_energy_ref": 92.72123154564179, - "activation_energy_abs_error": 1.4248822868976276, - "enthalpy_of_reaction_pred": 24.783333093073452, - "enthalpy_of_reaction_ref": 25.552564366196748, - "enthalpy_of_reaction_abs_error": 0.769231273123296 - }, - "002519": { - "activation_energy_pred": 44.071769980102545, - "activation_energy_ref": 44.53929974287166, - "activation_energy_abs_error": 0.46752976276911795, - "enthalpy_of_reaction_pred": 7.814463047077879, - "enthalpy_of_reaction_ref": 10.923598555789795, - "enthalpy_of_reaction_abs_error": 3.1091355087119155 - }, - "006985": { - "activation_energy_pred": 77.85186960714054, - "activation_energy_ref": 76.05805328741553, - "activation_energy_abs_error": 1.7938163197250105, - "enthalpy_of_reaction_pred": 65.80363407349796, - "enthalpy_of_reaction_ref": 59.68052021792391, - "enthalpy_of_reaction_abs_error": 6.123113855574047 - }, - "007857": { - "activation_energy_pred": 103.1869443274336, - "activation_energy_ref": 105.52689510176424, - "activation_energy_abs_error": 2.339950774330646, - "enthalpy_of_reaction_pred": 75.93766396160936, - "enthalpy_of_reaction_ref": 73.62002376141027, - "enthalpy_of_reaction_abs_error": 2.3176402001990937 - }, - "008023": { - "activation_energy_pred": 75.46474256683723, - "activation_energy_ref": 78.8578002199938, - "activation_energy_abs_error": 3.393057653156575, - "enthalpy_of_reaction_pred": -3.2654096306068823, - "enthalpy_of_reaction_ref": -5.195089877175633, - "enthalpy_of_reaction_abs_error": 1.9296802465687506 - }, - "003893": { - "activation_energy_pred": 85.79019301949302, - "activation_energy_ref": 85.81131483952049, - "activation_energy_abs_error": 0.021121820027474314, - "enthalpy_of_reaction_pred": 15.764046492608031, - "enthalpy_of_reaction_ref": 13.516112625657115, - "enthalpy_of_reaction_abs_error": 2.247933866950916 - }, - "002941": { - "activation_energy_pred": 106.84645512036514, - "activation_energy_ref": 108.14159759200993, - "activation_energy_abs_error": 1.2951424716447946, - "enthalpy_of_reaction_pred": 66.00631467127823, - "enthalpy_of_reaction_ref": 65.51759142015362, - "enthalpy_of_reaction_abs_error": 0.4887232511246111 - }, - "008447": { - "activation_energy_pred": 79.15803345938912, - "activation_energy_ref": 81.84839618261321, - "activation_energy_abs_error": 2.690362723224098, - "enthalpy_of_reaction_pred": -10.651991415739758, - "enthalpy_of_reaction_ref": -10.245908868237166, - "enthalpy_of_reaction_abs_error": 0.4060825475025922 - }, - "009595": { - "activation_energy_pred": 68.21328118024394, - "activation_energy_ref": 68.38457925341208, - "activation_energy_abs_error": 0.1712980731681455, - "enthalpy_of_reaction_pred": 67.28995845711324, - "enthalpy_of_reaction_ref": 64.3403700729832, - "enthalpy_of_reaction_abs_error": 2.9495883841300383 - }, - "005358": { - "activation_energy_pred": 38.013872113631805, - "activation_energy_ref": 39.267649947607424, - "activation_energy_abs_error": 1.2537778339756187, - "enthalpy_of_reaction_pred": -13.376919452333823, - "enthalpy_of_reaction_ref": -12.533901888527907, - "enthalpy_of_reaction_abs_error": 0.8430175638059154 - }, - "005956": { - "activation_energy_pred": 81.13979930419009, - "activation_energy_ref": 82.31101196326199, - "activation_energy_abs_error": 1.171212659071898, - "enthalpy_of_reaction_pred": 20.80854137026472, - "enthalpy_of_reaction_ref": 20.67325148929376, - "enthalpy_of_reaction_abs_error": 0.13528988097095862 - }, - "004884": { - "activation_energy_pred": 90.08026567214984, - "activation_energy_ref": 89.88480223040096, - "activation_energy_abs_error": 0.19546344174887054, - "enthalpy_of_reaction_pred": 20.954921802011086, - "enthalpy_of_reaction_ref": 20.517736261244863, - "enthalpy_of_reaction_abs_error": 0.4371855407662224 - }, - "000418": { - "activation_energy_pred": 80.53175751087838, - "activation_energy_ref": 75.17306911572814, - "activation_energy_abs_error": 5.358688395150239, - "enthalpy_of_reaction_pred": 9.39086769631831, - "enthalpy_of_reaction_ref": 6.469544315856183, - "enthalpy_of_reaction_abs_error": 2.921323380462127 - }, - "011758": { - "activation_energy_pred": 89.53978407810791, - "activation_energy_ref": 100.12674649391556, - "activation_energy_abs_error": 10.586962415807648, - "enthalpy_of_reaction_pred": 47.945221403992036, - "enthalpy_of_reaction_ref": 49.56258267792873, - "enthalpy_of_reaction_abs_error": 1.6173612739366945 - }, - "008675": { - "activation_energy_pred": 128.16169798505143, - "activation_energy_ref": 136.0100802158995, - "activation_energy_abs_error": 7.848382230848074, - "enthalpy_of_reaction_pred": 48.012781603232725, - "enthalpy_of_reaction_ref": 47.8647762897599, - "enthalpy_of_reaction_abs_error": 0.1480053134728223 - }, - "003867": { - "activation_energy_pred": 50.827789905510144, - "activation_energy_ref": 53.54939877716242, - "activation_energy_abs_error": 2.721608871652279, - "enthalpy_of_reaction_pred": 22.50880638480885, - "enthalpy_of_reaction_ref": 3.935005593171809, - "enthalpy_of_reaction_abs_error": 18.57380079163704 - }, - "006529": { - "activation_energy_pred": 51.52591196447611, - "activation_energy_ref": 49.59922998287948, - "activation_energy_abs_error": 1.92668198159663, - "enthalpy_of_reaction_pred": 2.3420869074761868, - "enthalpy_of_reaction_ref": 0.4003225408960134, - "enthalpy_of_reaction_abs_error": 1.9417643665801734 - }, - "002189": { - "activation_energy_pred": 76.81594655191293, - "activation_energy_ref": 78.93083648424363, - "activation_energy_abs_error": 2.1148899323306978, - "enthalpy_of_reaction_pred": 17.83589260309236, - "enthalpy_of_reaction_ref": 19.11195896647405, - "enthalpy_of_reaction_abs_error": 1.2760663633816876 - }, - "009561": { - "activation_energy_pred": 109.5713831569592, - "activation_energy_ref": 118.95716255198931, - "activation_energy_abs_error": 9.385779395030113, - "enthalpy_of_reaction_pred": 22.09218515609973, - "enthalpy_of_reaction_ref": 22.854034080635756, - "enthalpy_of_reaction_abs_error": 0.7618489245360252 - }, - "004870": { - "activation_energy_pred": 38.98223496961873, - "activation_energy_ref": 37.630962540744804, - "activation_energy_abs_error": 1.3512724288739264, - "enthalpy_of_reaction_pred": 21.73186409342452, - "enthalpy_of_reaction_ref": 21.454757030733163, - "enthalpy_of_reaction_abs_error": 0.277107062691357 - }, - "003269": { - "activation_energy_pred": 70.00362646047142, - "activation_energy_ref": 72.880154601502, - "activation_energy_abs_error": 2.876528141030576, - "enthalpy_of_reaction_pred": 10.111509821697837, - "enthalpy_of_reaction_ref": 11.56942607453675, - "enthalpy_of_reaction_abs_error": 1.4579162528389134 - }, - "008681": { - "activation_energy_pred": 65.03795181529131, - "activation_energy_ref": 65.07122556155082, - "activation_energy_abs_error": 0.03327374625951052, - "enthalpy_of_reaction_pred": 46.88677828235086, - "enthalpy_of_reaction_ref": 33.08916365422192, - "enthalpy_of_reaction_abs_error": 13.79761462812894 - }, - "009753": { - "activation_energy_pred": 56.570406842103694, - "activation_energy_ref": 60.91113119875081, - "activation_energy_abs_error": 4.340724356647115, - "enthalpy_of_reaction_pred": 7.138861054525478, - "enthalpy_of_reaction_ref": 4.998707531398395, - "enthalpy_of_reaction_abs_error": 2.1401535231270827 - }, - "000088": { - "activation_energy_pred": 66.40041583357379, - "activation_energy_ref": 64.45005144592142, - "activation_energy_abs_error": 1.950364387652371, - "enthalpy_of_reaction_pred": 75.47600260004401, - "enthalpy_of_reaction_ref": 31.737432116933633, - "enthalpy_of_reaction_abs_error": 43.73857048311038 - }, - "004428": { - "activation_energy_pred": 63.799348162312526, - "activation_energy_ref": 67.81911279121414, - "activation_energy_abs_error": 4.019764628901612, - "enthalpy_of_reaction_pred": -18.466454462788533, - "enthalpy_of_reaction_ref": -18.548890531732468, - "enthalpy_of_reaction_abs_error": 0.08243606894393452 - }, - "001966": { - "activation_energy_pred": 99.89901463041315, - "activation_energy_ref": 104.17374602064956, - "activation_energy_abs_error": 4.274731390236411, - "enthalpy_of_reaction_pred": -14.075041511270683, - "enthalpy_of_reaction_ref": -18.14919600225403, - "enthalpy_of_reaction_abs_error": 4.0741544909833465 - }, - "009337": { - "activation_energy_pred": 119.87431354320142, - "activation_energy_ref": 136.611191599397, - "activation_energy_abs_error": 16.736878056195565, - "enthalpy_of_reaction_pred": 79.7210351198446, - "enthalpy_of_reaction_ref": 78.81071680533933, - "enthalpy_of_reaction_abs_error": 0.9103183145052753 - }, - "009939": { - "activation_energy_pred": 60.759139195870375, - "activation_energy_ref": 61.919875231717015, - "activation_energy_abs_error": 1.1607360358466394, - "enthalpy_of_reaction_pred": 50.10714778013062, - "enthalpy_of_reaction_ref": 48.81930909099174, - "enthalpy_of_reaction_abs_error": 1.28783868913888 - }, - "010028": { - "activation_energy_pred": 92.64755324379075, - "activation_energy_ref": 95.29949769965606, - "activation_energy_abs_error": 2.651944455865305, - "enthalpy_of_reaction_pred": 4.323852752277162, - "enthalpy_of_reaction_ref": 4.747408319526585, - "enthalpy_of_reaction_abs_error": 0.4235555672494229 - }, - "009105": { - "activation_energy_pred": 111.5418889685534, - "activation_energy_ref": 114.36256740477984, - "activation_energy_abs_error": 2.8206784362264443, - "enthalpy_of_reaction_pred": 61.11946025857469, - "enthalpy_of_reaction_ref": 59.35793310860754, - "enthalpy_of_reaction_abs_error": 1.7615271499671508 - }, - "006971": { - "activation_energy_pred": 97.7821283871308, - "activation_energy_ref": 97.69662327310652, - "activation_energy_abs_error": 0.08550511402427219, - "enthalpy_of_reaction_pred": 24.817113192693796, - "enthalpy_of_reaction_ref": 25.986580650525866, - "enthalpy_of_reaction_abs_error": 1.16946745783207 - }, - "010814": { - "activation_energy_pred": 126.10111190780299, - "activation_energy_ref": 127.28883451229194, - "activation_energy_abs_error": 1.187722604488954, - "enthalpy_of_reaction_pred": 48.77846386146848, - "enthalpy_of_reaction_ref": 47.57092923883465, - "enthalpy_of_reaction_abs_error": 1.2075346226338297 - }, - "001368": { - "activation_energy_pred": 44.3420107770944, - "activation_energy_ref": 44.95956817356637, - "activation_energy_abs_error": 0.6175573964719661, - "enthalpy_of_reaction_pred": 4.819294213462854, - "enthalpy_of_reaction_ref": 1.841722794168163, - "enthalpy_of_reaction_abs_error": 2.9775714192946907 - }, - "001734": { - "activation_energy_pred": 122.89200244323001, - "activation_energy_ref": 126.83095893808058, - "activation_energy_abs_error": 3.938956494850572, - "enthalpy_of_reaction_pred": 87.13013697139104, - "enthalpy_of_reaction_ref": 94.3950589778251, - "enthalpy_of_reaction_abs_error": 7.2649220064340625 - }, - "005394": { - "activation_energy_pred": 148.72251862470875, - "activation_energy_ref": 151.8517325760913, - "activation_energy_abs_error": 3.129213951382553, - "enthalpy_of_reaction_pred": 115.61802099019405, - "enthalpy_of_reaction_ref": 115.81384842193802, - "enthalpy_of_reaction_abs_error": 0.19582743174396455 - }, - "004246": { - "activation_energy_pred": 48.14790200177231, - "activation_energy_ref": 47.238208416616544, - "activation_energy_abs_error": 0.9096935851557646, - "enthalpy_of_reaction_pred": -0.5855217268690467, - "enthalpy_of_reaction_ref": -0.7320883564534597, - "enthalpy_of_reaction_abs_error": 0.14656662958441302 - }, - "010474": { - "activation_energy_pred": 60.33125793389627, - "activation_energy_ref": 66.4864505759324, - "activation_energy_abs_error": 6.155192642036127, - "enthalpy_of_reaction_pred": 47.44977994277724, - "enthalpy_of_reaction_ref": 46.435612533503445, - "enthalpy_of_reaction_abs_error": 1.0141674092737958 - }, - "006511": { - "activation_energy_pred": 62.51570437644841, - "activation_energy_ref": 67.24236176389968, - "activation_energy_abs_error": 4.726657387451269, - "enthalpy_of_reaction_pred": 35.94202600317658, - "enthalpy_of_reaction_ref": 37.0976755162701, - "enthalpy_of_reaction_abs_error": 1.1556495130935218 - }, - "003063": { - "activation_energy_pred": 57.14466853576596, - "activation_energy_ref": 55.428306714689825, - "activation_energy_abs_error": 1.7163618210761342, - "enthalpy_of_reaction_pred": 16.48468861798756, - "enthalpy_of_reaction_ref": 6.415297190571437, - "enthalpy_of_reaction_abs_error": 10.069391427416122 - }, - "009559": { - "activation_energy_pred": 81.00467890565051, - "activation_energy_ref": 82.95130829993286, - "activation_energy_abs_error": 1.946629394282354, - "enthalpy_of_reaction_pred": 66.6368765309453, - "enthalpy_of_reaction_ref": 67.2263427026337, - "enthalpy_of_reaction_abs_error": 0.5894661716884002 - }, - "010646": { - "activation_energy_pred": 101.1601383498346, - "activation_energy_ref": 102.60209356775158, - "activation_energy_abs_error": 1.4419552179169841, - "enthalpy_of_reaction_pred": 38.329153043508995, - "enthalpy_of_reaction_ref": 42.15907757965033, - "enthalpy_of_reaction_abs_error": 3.829924536141334 - }, - "011794": { - "activation_energy_pred": 63.41650703319465, - "activation_energy_ref": 65.25701084148022, - "activation_energy_abs_error": 1.8405038082855754, - "enthalpy_of_reaction_pred": 20.425700241175946, - "enthalpy_of_reaction_ref": 21.730905930657173, - "enthalpy_of_reaction_abs_error": 1.3052056894812267 - }, - "006723": { - "activation_energy_pred": 68.12320091456058, - "activation_energy_ref": 69.1612351508229, - "activation_energy_abs_error": 1.0380342362623196, - "enthalpy_of_reaction_pred": 65.71355380784371, - "enthalpy_of_reaction_ref": 66.59654152428266, - "enthalpy_of_reaction_abs_error": 0.8829877164389472 - }, - "003251": { - "activation_energy_pred": 142.7997411567485, - "activation_energy_ref": 148.05183334453613, - "activation_energy_abs_error": 5.252092187787639, - "enthalpy_of_reaction_pred": 118.96225085327751, - "enthalpy_of_reaction_ref": 121.45565863774391, - "enthalpy_of_reaction_abs_error": 2.493407784466399 - }, - "002383": { - "activation_energy_pred": 71.08458964855527, - "activation_energy_ref": 70.86860942660132, - "activation_energy_abs_error": 0.2159802219539415, - "enthalpy_of_reaction_pred": 47.044418747274904, - "enthalpy_of_reaction_ref": 46.04008629836608, - "enthalpy_of_reaction_abs_error": 1.0043324489088263 - }, - "001506": { - "activation_energy_pred": 68.03312064887723, - "activation_energy_ref": 69.89378585625673, - "activation_energy_abs_error": 1.8606652073794976, - "enthalpy_of_reaction_pred": 67.23365829105023, - "enthalpy_of_reaction_ref": 68.28021596031613, - "enthalpy_of_reaction_abs_error": 1.0465576692658942 - }, - "004848": { - "activation_energy_pred": 114.08665647378075, - "activation_energy_ref": 115.20254710066365, - "activation_energy_abs_error": 1.1158906268829014, - "enthalpy_of_reaction_pred": 19.38977718591923, - "enthalpy_of_reaction_ref": 19.170132543862564, - "enthalpy_of_reaction_abs_error": 0.21964464205666445 - }, - "004074": { - "activation_energy_pred": 96.08186337255756, - "activation_energy_ref": 96.06114739875193, - "activation_energy_abs_error": 0.020715973805636168, - "enthalpy_of_reaction_pred": 24.907193458348047, - "enthalpy_of_reaction_ref": 20.35980844765436, - "enthalpy_of_reaction_abs_error": 4.547385010693688 - }, - "006347": { - "activation_energy_pred": 98.86309157518554, - "activation_energy_ref": 101.74353808612796, - "activation_energy_abs_error": 2.88044651094242, - "enthalpy_of_reaction_pred": 53.01223634806229, - "enthalpy_of_reaction_ref": 53.115194365527714, - "enthalpy_of_reaction_abs_error": 0.10295801746542566 - }, - "007295": { - "activation_energy_pred": 105.6416315670067, - "activation_energy_ref": 113.9268675125495, - "activation_energy_abs_error": 8.285235945542809, - "enthalpy_of_reaction_pred": 20.966181835188763, - "enthalpy_of_reaction_ref": 18.198837835690938, - "enthalpy_of_reaction_abs_error": 2.7673439994978253 - }, - "010222": { - "activation_energy_pred": 48.891064193536295, - "activation_energy_ref": 48.51571681824862, - "activation_energy_abs_error": 0.37534737528767437, - "enthalpy_of_reaction_pred": 1.0809631880547386, - "enthalpy_of_reaction_ref": 0.7660791628586594, - "enthalpy_of_reaction_abs_error": 0.31488402519607916 - }, - "003635": { - "activation_energy_pred": 77.70548917542328, - "activation_energy_ref": 79.34858747260296, - "activation_energy_abs_error": 1.6430982971796766, - "enthalpy_of_reaction_pred": 14.671823271346511, - "enthalpy_of_reaction_ref": 15.259942251141183, - "enthalpy_of_reaction_abs_error": 0.5881189797946718 - }, - "001162": { - "activation_energy_pred": 66.52427619887749, - "activation_energy_ref": 68.40424853711738, - "activation_energy_abs_error": 1.8799723382398952, - "enthalpy_of_reaction_pred": 11.057352611271199, - "enthalpy_of_reaction_ref": 13.126791141199647, - "enthalpy_of_reaction_abs_error": 2.0694385299284477 - }, - "004410": { - "activation_energy_pred": 53.113576646952424, - "activation_energy_ref": 54.59085412483546, - "activation_energy_abs_error": 1.4772774778830353, - "enthalpy_of_reaction_pred": -36.29108703264501, - "enthalpy_of_reaction_ref": -36.49063655297505, - "enthalpy_of_reaction_abs_error": 0.19954952033003792 - }, - "000282": { - "activation_energy_pred": 110.32580538195907, - "activation_energy_ref": 113.93007427410339, - "activation_energy_abs_error": 3.6042688921443187, - "enthalpy_of_reaction_pred": 32.01227441322408, - "enthalpy_of_reaction_ref": 31.749676771607483, - "enthalpy_of_reaction_abs_error": 0.26259764161659405 - }, - "001350": { - "activation_energy_pred": 102.73654299910413, - "activation_energy_ref": 103.45549161208328, - "activation_energy_abs_error": 0.7189486129791476, - "enthalpy_of_reaction_pred": 17.408011341147358, - "enthalpy_of_reaction_ref": 16.787231919384794, - "enthalpy_of_reaction_abs_error": 0.6207794217625633 - }, - "004622": { - "activation_energy_pred": 60.083537203317974, - "activation_energy_ref": 61.79080419326783, - "activation_energy_abs_error": 1.7072669899498578, - "enthalpy_of_reaction_pred": 51.54843203086057, - "enthalpy_of_reaction_ref": 45.84664803871419, - "enthalpy_of_reaction_abs_error": 5.701783992146375 - }, - "006175": { - "activation_energy_pred": 96.87006569717778, - "activation_energy_ref": 97.51677398163883, - "activation_energy_abs_error": 0.6467082844610559, - "enthalpy_of_reaction_pred": 78.87653262917593, - "enthalpy_of_reaction_ref": 78.57024395126791, - "enthalpy_of_reaction_abs_error": 0.3062886779080145 - }, - "009901": { - "activation_energy_pred": 84.54032933330745, - "activation_energy_ref": 85.902717928926, - "activation_energy_abs_error": 1.3623885956185404, - "enthalpy_of_reaction_pred": 36.25730693305377, - "enthalpy_of_reaction_ref": 27.8925717077218, - "enthalpy_of_reaction_abs_error": 8.36473522533197 - }, - "010010": { - "activation_energy_pred": 94.62931908859173, - "activation_energy_ref": 96.89205895565101, - "activation_energy_abs_error": 2.262739867059281, - "enthalpy_of_reaction_pred": 70.98324934966513, - "enthalpy_of_reaction_ref": 67.9989791510161, - "enthalpy_of_reaction_abs_error": 2.9842701986490283 - }, - "006949": { - "activation_energy_pred": 86.76981590868672, - "activation_energy_ref": 87.29571888031205, - "activation_energy_abs_error": 0.5259029716253281, - "enthalpy_of_reaction_pred": 26.866439236706356, - "enthalpy_of_reaction_ref": 27.026583564816974, - "enthalpy_of_reaction_abs_error": 0.16014432811061852 - }, - "003407": { - "activation_energy_pred": 72.34571336794761, - "activation_energy_ref": 79.04105770358001, - "activation_energy_abs_error": 6.695344335632399, - "enthalpy_of_reaction_pred": -16.597288950084476, - "enthalpy_of_reaction_ref": -15.153231005970156, - "enthalpy_of_reaction_abs_error": 1.44405794411432 - }, - "011304": { - "activation_energy_pred": 52.944676148792496, - "activation_energy_ref": 52.36486010500812, - "activation_energy_abs_error": 0.5798160437843762, - "enthalpy_of_reaction_pred": 12.070755600056145, - "enthalpy_of_reaction_ref": 13.520795289368834, - "enthalpy_of_reaction_abs_error": 1.450039689312689 - }, - "007261": { - "activation_energy_pred": 82.69368388701696, - "activation_energy_ref": 85.33217899411102, - "activation_energy_abs_error": 2.6384951070940588, - "enthalpy_of_reaction_pred": 67.62775945334579, - "enthalpy_of_reaction_ref": 62.6230806458625, - "enthalpy_of_reaction_abs_error": 5.0046788074832875 - }, - "002713": { - "activation_energy_pred": 67.65027951978846, - "activation_energy_ref": 70.45910453991382, - "activation_energy_abs_error": 2.8088250201253686, - "enthalpy_of_reaction_pred": 14.097561577684246, - "enthalpy_of_reaction_ref": 15.831243986467598, - "enthalpy_of_reaction_abs_error": 1.733682408783352 - }, - "008229": { - "activation_energy_pred": 75.62238303176127, - "activation_energy_ref": 75.2103507699212, - "activation_energy_abs_error": 0.4120322618400678, - "enthalpy_of_reaction_pred": 17.723292270995444, - "enthalpy_of_reaction_ref": 18.240532010880997, - "enthalpy_of_reaction_abs_error": 0.5172397398855537 - }, - "000044": { - "activation_energy_pred": 104.67326871104888, - "activation_energy_ref": 108.95737129909685, - "activation_energy_abs_error": 4.284102588047972, - "enthalpy_of_reaction_pred": 8.107223910483299, - "enthalpy_of_reaction_ref": 9.845298488711705, - "enthalpy_of_reaction_abs_error": 1.7380745782284066 - }, - "001196": { - "activation_energy_pred": 88.21110015944578, - "activation_energy_ref": 91.64019773367909, - "activation_energy_abs_error": 3.4290975742333103, - "enthalpy_of_reaction_pred": 37.87875171515043, - "enthalpy_of_reaction_ref": 41.6837069792673, - "enthalpy_of_reaction_abs_error": 3.8049552641168702 - }, - "000878": { - "activation_energy_pred": 51.03047050326131, - "activation_energy_ref": 52.4642248461023, - "activation_energy_abs_error": 1.4337543428409845, - "enthalpy_of_reaction_pred": 24.997273724002298, - "enthalpy_of_reaction_ref": 25.952355532033835, - "enthalpy_of_reaction_abs_error": 0.9550818080315366 - }, - "005536": { - "activation_energy_pred": 66.49049609925714, - "activation_energy_ref": 70.49666462012101, - "activation_energy_abs_error": 4.006168520863866, - "enthalpy_of_reaction_pred": -8.366204674297478, - "enthalpy_of_reaction_ref": -6.6931357223948, - "enthalpy_of_reaction_abs_error": 1.6730689519026782 - }, - "000276": { - "activation_energy_pred": 80.12639631537604, - "activation_energy_ref": 82.00995181663893, - "activation_energy_abs_error": 1.8835555012628902, - "enthalpy_of_reaction_pred": -3.0514689996343805, - "enthalpy_of_reaction_ref": -4.8254591373115545, - "enthalpy_of_reaction_abs_error": 1.773990137677174 - }, - "005704": { - "activation_energy_pred": 57.22348876824253, - "activation_energy_ref": 58.103783871774795, - "activation_energy_abs_error": 0.8802951035322621, - "enthalpy_of_reaction_pred": 38.148992512142286, - "enthalpy_of_reaction_ref": 38.79017618650687, - "enthalpy_of_reaction_abs_error": 0.6411836743645836 - }, - "006181": { - "activation_energy_pred": 68.58486227612593, - "activation_energy_ref": 72.60166270678747, - "activation_energy_abs_error": 4.016800430661533, - "enthalpy_of_reaction_pred": -11.113652777305106, - "enthalpy_of_reaction_ref": -10.35311866964912, - "enthalpy_of_reaction_abs_error": 0.7605341076559853 - }, - "011136": { - "activation_energy_pred": 71.43365067799459, - "activation_energy_ref": 72.04126382278628, - "activation_energy_abs_error": 0.607613144791685, - "enthalpy_of_reaction_pred": 16.912569879932562, - "enthalpy_of_reaction_ref": 17.9213277422823, - "enthalpy_of_reaction_abs_error": 1.0087578623497393 - }, - "008827": { - "activation_energy_pred": 98.4577303796541, - "activation_energy_ref": 99.8670089742227, - "activation_energy_abs_error": 1.4092785945686046, - "enthalpy_of_reaction_pred": 75.08190143774846, - "enthalpy_of_reaction_ref": 55.74565305336728, - "enthalpy_of_reaction_abs_error": 19.33624838438118 - }, - "007053": { - "activation_energy_pred": 124.42336695964332, - "activation_energy_ref": 127.8608793442836, - "activation_energy_abs_error": 3.4375123846402857, - "enthalpy_of_reaction_pred": 57.31356903389678, - "enthalpy_of_reaction_ref": 54.74363372538937, - "enthalpy_of_reaction_abs_error": 2.569935308507411 - }, - "002521": { - "activation_energy_pred": 97.7821283871308, - "activation_energy_ref": 99.53279455399024, - "activation_energy_abs_error": 1.750666166859446, - "enthalpy_of_reaction_pred": 27.677161627769237, - "enthalpy_of_reaction_ref": 26.518412982608424, - "enthalpy_of_reaction_abs_error": 1.1587486451608129 - }, - "000612": { - "activation_energy_pred": 60.66905893018702, - "activation_energy_ref": 61.73698239386431, - "activation_energy_abs_error": 1.067923463677289, - "enthalpy_of_reaction_pred": 7.431621917960001, - "enthalpy_of_reaction_ref": 8.349346203292953, - "enthalpy_of_reaction_abs_error": 0.9177242853329517 - }, - "005360": { - "activation_energy_pred": 66.05135480410536, - "activation_energy_ref": 67.59604008405586, - "activation_energy_abs_error": 1.5446852799504995, - "enthalpy_of_reaction_pred": 38.37419317633612, - "enthalpy_of_reaction_ref": 38.66774482556502, - "enthalpy_of_reaction_abs_error": 0.29355164922890253 - }, - "010480": { - "activation_energy_pred": 100.57461662296555, - "activation_energy_ref": 103.77056680576061, - "activation_energy_abs_error": 3.195950182795059, - "enthalpy_of_reaction_pred": 36.55006779648829, - "enthalpy_of_reaction_ref": 36.906226398801664, - "enthalpy_of_reaction_abs_error": 0.3561586023133714 - }, - "007437": { - "activation_energy_pred": 78.11085037095472, - "activation_energy_ref": 78.13648940107669, - "activation_energy_abs_error": 0.025639030121965334, - "enthalpy_of_reaction_pred": 76.53444572168519, - "enthalpy_of_reaction_ref": 76.0463063105417, - "enthalpy_of_reaction_abs_error": 0.4881394111434929 - }, - "011552": { - "activation_energy_pred": 65.42079294440919, - "activation_energy_ref": 67.19685603355174, - "activation_energy_abs_error": 1.7760630891425535, - "enthalpy_of_reaction_pred": -12.228396064980188, - "enthalpy_of_reaction_ref": -11.745556054811459, - "enthalpy_of_reaction_abs_error": 0.48284001016872935 - }, - "002979": { - "activation_energy_pred": 57.718930229428224, - "activation_energy_ref": 60.64158758879057, - "activation_energy_abs_error": 2.922657359362347, - "enthalpy_of_reaction_pred": -7.116340988082811, - "enthalpy_of_reaction_ref": -4.403879211808089, - "enthalpy_of_reaction_abs_error": 2.712461776274722 - }, - "003097": { - "activation_energy_pred": 98.57033071175101, - "activation_energy_ref": 103.15102051233407, - "activation_energy_abs_error": 4.580689800583059, - "enthalpy_of_reaction_pred": 30.784930793452077, - "enthalpy_of_reaction_ref": 25.607247673295205, - "enthalpy_of_reaction_abs_error": 5.177683120156871 - }, - "002145": { - "activation_energy_pred": 77.89690973996767, - "activation_energy_ref": 77.98873044093489, - "activation_energy_abs_error": 0.09182070096721873, - "enthalpy_of_reaction_pred": 60.837959428317845, - "enthalpy_of_reaction_ref": 59.07243381589069, - "enthalpy_of_reaction_abs_error": 1.7655256124271546 - }, - "007605": { - "activation_energy_pred": 67.87548018395319, - "activation_energy_ref": 70.52447747049155, - "activation_energy_abs_error": 2.6489972865383606, - "enthalpy_of_reaction_pred": -4.976934678386897, - "enthalpy_of_reaction_ref": -3.741896273975726, - "enthalpy_of_reaction_abs_error": 1.2350384044111706 - }, - "011760": { - "activation_energy_pred": 129.94078323207214, - "activation_energy_ref": 145.3705623927235, - "activation_energy_abs_error": 15.429779160651378, - "enthalpy_of_reaction_pred": 159.82491136880708, - "enthalpy_of_reaction_ref": 58.68868511740584, - "enthalpy_of_reaction_abs_error": 101.13622625140124 - }, - "002377": { - "activation_energy_pred": 76.7709064190858, - "activation_energy_ref": 80.15495920559624, - "activation_energy_abs_error": 3.3840527865104377, - "enthalpy_of_reaction_pred": 50.12966784654418, - "enthalpy_of_reaction_ref": 49.233332108473405, - "enthalpy_of_reaction_abs_error": 0.8963357380707748 - }, - "000420": { - "activation_energy_pred": 58.101771358517, - "activation_energy_ref": 58.68704468218493, - "activation_energy_abs_error": 0.5852733236679342, - "enthalpy_of_reaction_pred": 21.213902565767057, - "enthalpy_of_reaction_ref": 14.058142990310444, - "enthalpy_of_reaction_abs_error": 7.155759575456614 - }, - "005152": { - "activation_energy_pred": 97.07274629492895, - "activation_energy_ref": 102.62773379223654, - "activation_energy_abs_error": 5.554987497307593, - "enthalpy_of_reaction_pred": 1.4187641843163874, - "enthalpy_of_reaction_ref": 1.445010879979236, - "enthalpy_of_reaction_abs_error": 0.02624669566284865 - }, - "004080": { - "activation_energy_pred": 82.32210279110586, - "activation_energy_ref": 84.19183192198398, - "activation_energy_abs_error": 1.8697291308781132, - "enthalpy_of_reaction_pred": 36.9103888591344, - "enthalpy_of_reaction_ref": 32.01054493783158, - "enthalpy_of_reaction_abs_error": 4.899843921302818 - }, - "007098": { - "activation_energy_pred": 90.57570713333553, - "activation_energy_ref": 94.50592100986978, - "activation_energy_abs_error": 3.9302138765342534, - "enthalpy_of_reaction_pred": 19.907738713547587, - "enthalpy_of_reaction_ref": 21.678926687280182, - "enthalpy_of_reaction_abs_error": 1.7711879737325944 - }, - "006976": { - "activation_energy_pred": 94.06631742816535, - "activation_energy_ref": 93.36901576435775, - "activation_energy_abs_error": 0.6973016638075933, - "enthalpy_of_reaction_pred": 54.92644199359347, - "enthalpy_of_reaction_ref": 54.90543502930086, - "enthalpy_of_reaction_abs_error": 0.021006964292610064 - }, - "009102": { - "activation_energy_pred": 75.44222250039456, - "activation_energy_ref": 79.3064325171581, - "activation_energy_abs_error": 3.8642100167635363, - "enthalpy_of_reaction_pred": -5.359775807504775, - "enthalpy_of_reaction_ref": -4.662648484430974, - "enthalpy_of_reaction_abs_error": 0.6971273230738007 - }, - "010813": { - "activation_energy_pred": 93.7285164318746, - "activation_energy_ref": 98.08593628619565, - "activation_energy_abs_error": 4.357419854321051, - "enthalpy_of_reaction_pred": 20.177979510568548, - "enthalpy_of_reaction_ref": 21.46593805687735, - "enthalpy_of_reaction_abs_error": 1.2879585463088006 - }, - "003438": { - "activation_energy_pred": 75.07064140451257, - "activation_energy_ref": 76.29508732701652, - "activation_energy_abs_error": 1.2244459225039463, - "enthalpy_of_reaction_pred": 34.3318412542867, - "enthalpy_of_reaction_ref": 33.35149950234336, - "enthalpy_of_reaction_abs_error": 0.9803417519433424 - }, - "001961": { - "activation_energy_pred": 64.83527121754014, - "activation_energy_ref": 63.367529746261425, - "activation_energy_abs_error": 1.467741471278714, - "enthalpy_of_reaction_pred": 40.91896068159258, - "enthalpy_of_reaction_ref": 44.61918828485068, - "enthalpy_of_reaction_abs_error": 3.7002276032580994 - }, - "006378": { - "activation_energy_pred": 39.8605175599223, - "activation_energy_ref": 39.94167937259772, - "activation_energy_abs_error": 0.08116181267541833, - "enthalpy_of_reaction_pred": 29.52380707403063, - "enthalpy_of_reaction_ref": 29.889180024154484, - "enthalpy_of_reaction_abs_error": 0.36537295012385584 - }, - "009330": { - "activation_energy_pred": 103.50222525728168, - "activation_energy_ref": 104.67537356179673, - "activation_energy_abs_error": 1.1731483045150526, - "enthalpy_of_reaction_pred": 28.893245214334456, - "enthalpy_of_reaction_ref": 30.049150820297655, - "enthalpy_of_reaction_abs_error": 1.1559056059631985 - }, - "001539": { - "activation_energy_pred": 80.73443810865865, - "activation_energy_ref": 82.14453891417361, - "activation_energy_abs_error": 1.4101008055149578, - "enthalpy_of_reaction_pred": 35.37902434273565, - "enthalpy_of_reaction_ref": 36.428517007880146, - "enthalpy_of_reaction_abs_error": 1.0494926651444985 - }, - "004877": { - "activation_energy_pred": 108.47915993569768, - "activation_energy_ref": 113.04531958256848, - "activation_energy_abs_error": 4.566159646870801, - "enthalpy_of_reaction_pred": 80.91459863999626, - "enthalpy_of_reaction_ref": 78.15131450013723, - "enthalpy_of_reaction_abs_error": 2.7632841398590244 - }, - "005199": { - "activation_energy_pred": 64.97039161605062, - "activation_energy_ref": 65.75064190418925, - "activation_energy_abs_error": 0.7802502881386317, - "enthalpy_of_reaction_pred": 62.921065572008956, - "enthalpy_of_reaction_ref": 48.65410128925578, - "enthalpy_of_reaction_abs_error": 14.266964282753179 - }, - "010679": { - "activation_energy_pred": 98.25504978187382, - "activation_energy_ref": 96.50633341411594, - "activation_energy_abs_error": 1.7487163677578792, - "enthalpy_of_reaction_pred": 81.72532103105914, - "enthalpy_of_reaction_ref": 83.38050644114264, - "enthalpy_of_reaction_abs_error": 1.6551854100835044 - }, - "008686": { - "activation_energy_pred": 80.30655684671365, - "activation_energy_ref": 82.402258489019, - "activation_energy_abs_error": 2.0957016423053574, - "enthalpy_of_reaction_pred": 25.58279545090045, - "enthalpy_of_reaction_ref": 25.593412658636225, - "enthalpy_of_reaction_abs_error": 0.010617207735776901 - }, - "009754": { - "activation_energy_pred": 101.61053967816406, - "activation_energy_ref": 102.78991216653958, - "activation_energy_abs_error": 1.1793724883755203, - "enthalpy_of_reaction_pred": 91.74675058707362, - "enthalpy_of_reaction_ref": 97.19426982908044, - "enthalpy_of_reaction_abs_error": 5.44751924200682 - }, - "003860": { - "activation_energy_pred": 79.09047326011932, - "activation_energy_ref": 81.85788801609306, - "activation_energy_abs_error": 2.767414755973732, - "enthalpy_of_reaction_pred": 13.489519784401637, - "enthalpy_of_reaction_ref": 16.317259657225804, - "enthalpy_of_reaction_abs_error": 2.827739872824168 - }, - "011599": { - "activation_energy_pred": 119.73919314469094, - "activation_energy_ref": 121.98017602940672, - "activation_energy_abs_error": 2.240982884715777, - "enthalpy_of_reaction_pred": 20.831061436678283, - "enthalpy_of_reaction_ref": 21.671431400667643, - "enthalpy_of_reaction_abs_error": 0.8403699639893603 - }, - "009566": { - "activation_energy_pred": 63.52910736526246, - "activation_energy_ref": 66.05518246925203, - "activation_energy_abs_error": 2.5260751039895695, - "enthalpy_of_reaction_pred": 55.65834415217978, - "enthalpy_of_reaction_ref": 55.468723155150656, - "enthalpy_of_reaction_abs_error": 0.18962099702912383 - }, - "004279": { - "activation_energy_pred": 93.66095623263391, - "activation_energy_ref": 96.59226179731195, - "activation_energy_abs_error": 2.9313055646780413, - "enthalpy_of_reaction_pred": -7.949583445559256, - "enthalpy_of_reaction_ref": -6.960598385456251, - "enthalpy_of_reaction_abs_error": 0.9889850601030048 - }, - "005951": { - "activation_energy_pred": 78.21219066984486, - "activation_energy_ref": 77.85974035118124, - "activation_energy_abs_error": 0.35245031866361387, - "enthalpy_of_reaction_pred": 58.41705228839419, - "enthalpy_of_reaction_ref": 52.494902088918025, - "enthalpy_of_reaction_abs_error": 5.922150199476164 - }, - "004883": { - "activation_energy_pred": 82.82880428552744, - "activation_energy_ref": 84.81445495702792, - "activation_energy_abs_error": 1.9856506715004798, - "enthalpy_of_reaction_pred": 77.23256778065115, - "enthalpy_of_reaction_ref": 76.8899901319819, - "enthalpy_of_reaction_abs_error": 0.34257764866924845 - }, - "008672": { - "activation_energy_pred": 91.67919038783293, - "activation_energy_ref": 113.73455268304679, - "activation_energy_abs_error": 22.055362295213854, - "enthalpy_of_reaction_pred": 20.042859112058068, - "enthalpy_of_reaction_ref": 20.637450380803784, - "enthalpy_of_reaction_abs_error": 0.5945912687457167 - }, - "002348": { - "activation_energy_pred": 87.5805382997496, - "activation_energy_ref": 88.30128828019951, - "activation_energy_abs_error": 0.7207499804499093, - "enthalpy_of_reaction_pred": 27.542041229258757, - "enthalpy_of_reaction_ref": 27.479828495736, - "enthalpy_of_reaction_abs_error": 0.062212733522756025 - }, - "003894": { - "activation_energy_pred": 105.38265080319252, - "activation_energy_ref": 108.02923744398868, - "activation_energy_abs_error": 2.6465866407961585, - "enthalpy_of_reaction_pred": 50.28730831146822, - "enthalpy_of_reaction_ref": 53.85212081982172, - "enthalpy_of_reaction_abs_error": 3.564812508353498 - }, - "007408": { - "activation_energy_pred": 89.40466367962654, - "activation_energy_ref": 89.14162176591344, - "activation_energy_abs_error": 0.2630419137130957, - "enthalpy_of_reaction_pred": 21.21390256579616, - "enthalpy_of_reaction_ref": 20.339697522780625, - "enthalpy_of_reaction_abs_error": 0.8742050430155359 - }, - "002946": { - "activation_energy_pred": 90.24916617028066, - "activation_energy_ref": 91.69260889175348, - "activation_energy_abs_error": 1.4434427214728203, - "enthalpy_of_reaction_pred": 35.829425671108766, - "enthalpy_of_reaction_ref": 34.842063175863586, - "enthalpy_of_reaction_abs_error": 0.9873624952451792 - }, - "008440": { - "activation_energy_pred": 60.33125793392537, - "activation_energy_ref": 63.09566905765678, - "activation_energy_abs_error": 2.7644111237314064, - "enthalpy_of_reaction_pred": 43.10340712411562, - "enthalpy_of_reaction_ref": 49.59933960874332, - "enthalpy_of_reaction_abs_error": 6.495932484627701 - }, - "009592": { - "activation_energy_pred": 85.48617212288082, - "activation_energy_ref": 90.223051410896, - "activation_energy_abs_error": 4.736879288015189, - "enthalpy_of_reaction_pred": -0.810722391033778, - "enthalpy_of_reaction_ref": 0.5946017259848304, - "enthalpy_of_reaction_abs_error": 1.4053241170186084 - }, - "011109": { - "activation_energy_pred": 64.79023108468391, - "activation_energy_ref": 63.144105445448076, - "activation_energy_abs_error": 1.6461256392358337, - "enthalpy_of_reaction_pred": 59.39667517755879, - "enthalpy_of_reaction_ref": 55.828464220569, - "enthalpy_of_reaction_abs_error": 3.5682109569897875 - }, - "008818": { - "activation_energy_pred": 48.8910641935654, - "activation_energy_ref": 49.839788052719086, - "activation_energy_abs_error": 0.948723859153688, - "enthalpy_of_reaction_pred": 11.01231247841497, - "enthalpy_of_reaction_ref": 11.975242774438811, - "enthalpy_of_reaction_abs_error": 0.962930296023842 - }, - "006982": { - "activation_energy_pred": 94.51671875649481, - "activation_energy_ref": 96.42777305858908, - "activation_energy_abs_error": 1.9110543020942714, - "enthalpy_of_reaction_pred": 64.0020287600637, - "enthalpy_of_reaction_ref": 57.25863676099107, - "enthalpy_of_reaction_abs_error": 6.743391999072628 - }, - "011935": { - "activation_energy_pred": 72.2894132019137, - "activation_energy_ref": 71.91762293729698, - "activation_energy_abs_error": 0.3717902646167204, - "enthalpy_of_reaction_pred": 2.1168862433114555, - "enthalpy_of_reaction_ref": 1.4008086749527138, - "enthalpy_of_reaction_abs_error": 0.7160775683587417 - }, - "008024": { - "activation_energy_pred": 78.16715053698863, - "activation_energy_ref": 81.66944485713611, - "activation_energy_abs_error": 3.5022943201474845, - "enthalpy_of_reaction_pred": 49.161304990557255, - "enthalpy_of_reaction_ref": 53.36130620772019, - "enthalpy_of_reaction_abs_error": 4.200001217162935 - }, - "007850": { - "activation_energy_pred": 48.98114445924875, - "activation_energy_ref": 48.49363011709647, - "activation_energy_abs_error": 0.48751434215228073, - "enthalpy_of_reaction_pred": -28.195123155368492, - "enthalpy_of_reaction_ref": -29.37050794577226, - "enthalpy_of_reaction_abs_error": 1.1753847904037684 - }, - "000249": { - "activation_energy_pred": 123.11720310742385, - "activation_energy_ref": 124.3567556257185, - "activation_energy_abs_error": 1.2395525182946585, - "enthalpy_of_reaction_pred": 36.4825075972185, - "enthalpy_of_reaction_ref": 37.99454377574148, - "enthalpy_of_reaction_abs_error": 1.5120361785229761 - }, - "000847": { - "activation_energy_pred": 70.22882712466526, - "activation_energy_ref": 72.91764596942812, - "activation_energy_abs_error": 2.6888188447628636, - "enthalpy_of_reaction_pred": 64.45243008842226, - "enthalpy_of_reaction_ref": 67.64158026463701, - "enthalpy_of_reaction_abs_error": 3.1891501762147527 - }, - "005509": { - "activation_energy_pred": 116.15850258423598, - "activation_energy_ref": 120.4839696653653, - "activation_energy_abs_error": 4.325467081129318, - "enthalpy_of_reaction_pred": 43.891609448735835, - "enthalpy_of_reaction_ref": 49.73259801781387, - "enthalpy_of_reaction_abs_error": 5.840988569078036 - }, - "001995": { - "activation_energy_pred": 91.61163018856314, - "activation_energy_ref": 92.9800975175167, - "activation_energy_abs_error": 1.3684673289535567, - "enthalpy_of_reaction_pred": -13.590860083291773, - "enthalpy_of_reaction_ref": -11.796171343623428, - "enthalpy_of_reaction_abs_error": 1.794688739668345 - }, - "008216": { - "activation_energy_pred": 66.97467752723605, - "activation_energy_ref": 72.46117250234238, - "activation_energy_abs_error": 5.486494975106325, - "enthalpy_of_reaction_pred": 38.28411291068187, - "enthalpy_of_reaction_ref": 36.300248051964445, - "enthalpy_of_reaction_abs_error": 1.9838648587174248 - }, - "001154": { - "activation_energy_pred": 97.73708825427457, - "activation_energy_ref": 100.88298743808991, - "activation_energy_abs_error": 3.145899183815345, - "enthalpy_of_reaction_pred": 18.759215326223057, - "enthalpy_of_reaction_ref": 19.516973458230495, - "enthalpy_of_reaction_abs_error": 0.7577581320074387 - }, - "000086": { - "activation_energy_pred": 127.62121639100951, - "activation_energy_ref": 134.0799975648988, - "activation_energy_abs_error": 6.458781173889292, - "enthalpy_of_reaction_pred": 74.8679608067614, - "enthalpy_of_reaction_ref": 75.52322133473353, - "enthalpy_of_reaction_abs_error": 0.655260527972132 - }, - "001968": { - "activation_energy_pred": 84.13496813780512, - "activation_energy_ref": 85.0592867427622, - "activation_energy_abs_error": 0.9243186049570795, - "enthalpy_of_reaction_pred": 52.87711594955181, - "enthalpy_of_reaction_ref": 52.976155464944895, - "enthalpy_of_reaction_abs_error": 0.09903951539308764 - }, - "004426": { - "activation_energy_pred": 66.90711732799537, - "activation_energy_ref": 69.28118169985828, - "activation_energy_abs_error": 2.3740643718629144, - "enthalpy_of_reaction_pred": -9.796228891820647, - "enthalpy_of_reaction_ref": -9.08688259680639, - "enthalpy_of_reaction_abs_error": 0.7093462950142566 - }, - "010214": { - "activation_energy_pred": 66.92963739437982, - "activation_energy_ref": 67.98628858811571, - "activation_energy_abs_error": 1.0566511937358882, - "enthalpy_of_reaction_pred": 55.01652225924772, - "enthalpy_of_reaction_ref": 56.69854027373367, - "enthalpy_of_reaction_abs_error": 1.6820180144859478 - }, - "006371": { - "activation_energy_pred": 95.02342025088728, - "activation_energy_ref": 107.40582393534714, - "activation_energy_abs_error": 12.38240368445986, - "enthalpy_of_reaction_pred": 20.650900905340677, - "enthalpy_of_reaction_ref": 22.67236011713976, - "enthalpy_of_reaction_abs_error": 2.0214592117990833 - }, - "003603": { - "activation_energy_pred": 85.18215122621041, - "activation_energy_ref": 89.50582781207049, - "activation_energy_abs_error": 4.323676585860085, - "enthalpy_of_reaction_pred": -3.670770826138323, - "enthalpy_of_reaction_ref": -2.676648089720402, - "enthalpy_of_reaction_abs_error": 0.9941227364179213 - }, - "009339": { - "activation_energy_pred": 119.4013921484293, - "activation_energy_ref": 119.37887889804551, - "activation_energy_abs_error": 0.02251325038378127, - "enthalpy_of_reaction_pred": 83.61700661017676, - "enthalpy_of_reaction_ref": 85.19771520220092, - "enthalpy_of_reaction_abs_error": 1.5807085920241661 - }, - "010026": { - "activation_energy_pred": 71.95161220562295, - "activation_energy_ref": 71.24778985627927, - "activation_energy_abs_error": 0.7038223493436817, - "enthalpy_of_reaction_pred": 44.85997230472276, - "enthalpy_of_reaction_ref": 45.07776095927693, - "enthalpy_of_reaction_abs_error": 0.21778865455416963 - }, - "007091": { - "activation_energy_pred": 93.95371709603933, - "activation_energy_ref": 93.93855689634802, - "activation_energy_abs_error": 0.015160199691308662, - "enthalpy_of_reaction_pred": 37.11306945691467, - "enthalpy_of_reaction_ref": 38.76697113798582, - "enthalpy_of_reaction_abs_error": 1.6539016810711473 - }, - "006143": { - "activation_energy_pred": 90.66578739901888, - "activation_energy_ref": 91.03248187594, - "activation_energy_abs_error": 0.36669447692111135, - "enthalpy_of_reaction_pred": 24.299151665065438, - "enthalpy_of_reaction_ref": 24.366155966883525, - "enthalpy_of_reaction_abs_error": 0.0670043018180877 - }, - "009937": { - "activation_energy_pred": 82.01808189449366, - "activation_energy_ref": 83.61770934349624, - "activation_energy_abs_error": 1.5996274490025826, - "enthalpy_of_reaction_pred": 45.33289369949489, - "enthalpy_of_reaction_ref": 46.31075766828144, - "enthalpy_of_reaction_abs_error": 0.9778639687865507 - }, - "003431": { - "activation_energy_pred": 46.301256555481814, - "activation_energy_ref": 47.549230777745834, - "activation_energy_abs_error": 1.2479742222640198, - "enthalpy_of_reaction_pred": 14.345282308291644, - "enthalpy_of_reaction_ref": 15.13597393129021, - "enthalpy_of_reaction_abs_error": 0.7906916229985654 - }, - "001366": { - "activation_energy_pred": 56.0749653808889, - "activation_energy_ref": 56.49566031858558, - "activation_energy_abs_error": 0.4206949376966804, - "enthalpy_of_reaction_pred": -35.19886381141259, - "enthalpy_of_reaction_ref": -37.10391496826196, - "enthalpy_of_reaction_abs_error": 1.9050511568493675 - }, - "004614": { - "activation_energy_pred": 113.53491484653205, - "activation_energy_ref": 118.59582140023122, - "activation_energy_abs_error": 5.060906553699169, - "enthalpy_of_reaction_pred": 20.009079012437724, - "enthalpy_of_reaction_ref": 20.461336527543608, - "enthalpy_of_reaction_abs_error": 0.4522575151058845 - }, - "006527": { - "activation_energy_pred": 74.9918211720651, - "activation_energy_ref": 68.36530517513165, - "activation_energy_abs_error": 6.626515996933449, - "enthalpy_of_reaction_pred": 47.247099345055176, - "enthalpy_of_reaction_ref": 40.27607369978796, - "enthalpy_of_reaction_abs_error": 6.971025645267218 - }, - "011590": { - "activation_energy_pred": 73.28029612428509, - "activation_energy_ref": 73.72030623504543, - "activation_energy_abs_error": 0.44001011076034047, - "enthalpy_of_reaction_pred": 35.04122334645945, - "enthalpy_of_reaction_ref": 33.12624732925906, - "enthalpy_of_reaction_abs_error": 1.914976017200388 - }, - "003869": { - "activation_energy_pred": 68.15698101418093, - "activation_energy_ref": 70.84885718603618, - "activation_energy_abs_error": 2.691876171855256, - "enthalpy_of_reaction_pred": 53.58649804172455, - "enthalpy_of_reaction_ref": 53.511573699710425, - "enthalpy_of_reaction_abs_error": 0.07492434201412834 - }, - "010442": { - "activation_energy_pred": 52.62939521894441, - "activation_energy_ref": 53.26869905323838, - "activation_energy_abs_error": 0.639303834293969, - "enthalpy_of_reaction_pred": 26.798879037465667, - "enthalpy_of_reaction_ref": 27.704451088618953, - "enthalpy_of_reaction_abs_error": 0.9055720511532854 - }, - "002187": { - "activation_energy_pred": 94.08883749454981, - "activation_energy_ref": 94.78113780720741, - "activation_energy_abs_error": 0.6923003126576077, - "enthalpy_of_reaction_pred": 71.88405200635316, - "enthalpy_of_reaction_ref": 69.42237214214401, - "enthalpy_of_reaction_abs_error": 2.4616798642091453 - }, - "003055": { - "activation_energy_pred": 60.410078166401945, - "activation_energy_ref": 63.70733602865948, - "activation_energy_abs_error": 3.2972578622575384, - "enthalpy_of_reaction_pred": 20.58334070609999, - "enthalpy_of_reaction_ref": 22.813770375942113, - "enthalpy_of_reaction_abs_error": 2.230429669842124 - }, - "001702": { - "activation_energy_pred": 122.6555417458294, - "activation_energy_ref": 125.47417977752048, - "activation_energy_abs_error": 2.81863803169108, - "enthalpy_of_reaction_pred": 31.02139149082359, - "enthalpy_of_reaction_ref": 31.825730352313258, - "enthalpy_of_reaction_abs_error": 0.8043388614896685 - }, - "004270": { - "activation_energy_pred": 89.47222387883812, - "activation_energy_ref": 92.53068095899653, - "activation_energy_abs_error": 3.058457080158405, - "enthalpy_of_reaction_pred": -6.9136603903607465, - "enthalpy_of_reaction_ref": -8.00737626827322, - "enthalpy_of_reaction_abs_error": 1.093715877912473 - }, - "001530": { - "activation_energy_pred": 39.48893646404031, - "activation_energy_ref": 39.746112663589884, - "activation_energy_abs_error": 0.25717619954957627, - "enthalpy_of_reaction_pred": -30.07554870127933, - "enthalpy_of_reaction_ref": -30.499792402755702, - "enthalpy_of_reaction_abs_error": 0.4242437014763709 - }, - "004042": { - "activation_energy_pred": 105.50651116849622, - "activation_energy_ref": 107.68102322518826, - "activation_energy_abs_error": 2.1745120566920377, - "enthalpy_of_reaction_pred": 103.02930386250955, - "enthalpy_of_reaction_ref": 105.93331797578139, - "enthalpy_of_reaction_abs_error": 2.904014113271842 - }, - "005190": { - "activation_energy_pred": 86.83737610795652, - "activation_energy_ref": 88.45962522993796, - "activation_energy_abs_error": 1.6222491219814401, - "enthalpy_of_reaction_pred": 62.88728547235951, - "enthalpy_of_reaction_ref": 65.14987144657061, - "enthalpy_of_reaction_abs_error": 2.262585974211106 - }, - "006715": { - "activation_energy_pred": 93.25559503710247, - "activation_energy_ref": 92.97939715415123, - "activation_energy_abs_error": 0.27619788295123726, - "enthalpy_of_reaction_pred": 28.285203421051847, - "enthalpy_of_reaction_ref": 28.37853178108344, - "enthalpy_of_reaction_abs_error": 0.09332836003159173 - }, - "010670": { - "activation_energy_pred": 77.40146827878198, - "activation_energy_ref": 79.60045018800884, - "activation_energy_abs_error": 2.198981909226859, - "enthalpy_of_reaction_pred": 11.214993076166138, - "enthalpy_of_reaction_ref": 10.62336734920973, - "enthalpy_of_reaction_abs_error": 0.5916257269564085 - }, - "003267": { - "activation_energy_pred": 108.38907967001433, - "activation_energy_ref": 112.12140949355671, - "activation_energy_abs_error": 3.7323298235423863, - "enthalpy_of_reaction_pred": 98.30008991473005, - "enthalpy_of_reaction_ref": 97.9878195359488, - "enthalpy_of_reaction_abs_error": 0.31227037878124975 - }, - "011564": { - "activation_energy_pred": 70.0148864936782, - "activation_energy_ref": 71.95470272176317, - "activation_energy_abs_error": 1.9398162280849647, - "enthalpy_of_reaction_pred": 17.317931075493107, - "enthalpy_of_reaction_ref": 18.63763342029415, - "enthalpy_of_reaction_abs_error": 1.319702344801044 - }, - "007401": { - "activation_energy_pred": 84.04488787212176, - "activation_energy_ref": 83.67046280804789, - "activation_energy_abs_error": 0.37442506407387555, - "enthalpy_of_reaction_pred": 76.81594655194203, - "enthalpy_of_reaction_ref": 77.96799834445119, - "enthalpy_of_reaction_abs_error": 1.1520517925091553 - }, - "002173": { - "activation_energy_pred": 78.30227093552821, - "activation_energy_ref": 80.25795578307589, - "activation_energy_abs_error": 1.9556848475476727, - "enthalpy_of_reaction_pred": 1.6777449481305666, - "enthalpy_of_reaction_ref": -0.8483271403820254, - "enthalpy_of_reaction_abs_error": 2.526072088512592 - }, - "008449": { - "activation_energy_pred": 86.38697477959795, - "activation_energy_ref": 88.62160625259276, - "activation_energy_abs_error": 2.2346314729948062, - "enthalpy_of_reaction_pred": 75.2395419026725, - "enthalpy_of_reaction_ref": 73.14200632603024, - "enthalpy_of_reaction_abs_error": 2.097535576642258 - }, - "000624": { - "activation_energy_pred": 67.69531965261558, - "activation_energy_ref": 69.62622266614926, - "activation_energy_abs_error": 1.9309030135336798, - "enthalpy_of_reaction_pred": 8.839126069069607, - "enthalpy_of_reaction_ref": 10.601557693473296, - "enthalpy_of_reaction_abs_error": 1.762431624403689 - }, - "004284": { - "activation_energy_pred": 79.2255936586298, - "activation_energy_ref": 81.5950798416161, - "activation_energy_abs_error": 2.369486182986293, - "enthalpy_of_reaction_pred": 73.38163642314612, - "enthalpy_of_reaction_ref": 76.32564007188194, - "enthalpy_of_reaction_abs_error": 2.9440036487358157 - }, - "005356": { - "activation_energy_pred": 72.26689313547104, - "activation_energy_ref": 73.38672095583752, - "activation_energy_abs_error": 1.1198278203664813, - "enthalpy_of_reaction_pred": 21.95706475758925, - "enthalpy_of_reaction_ref": 20.662226085492875, - "enthalpy_of_reaction_abs_error": 1.2948386720963754 - }, - "000416": { - "activation_energy_pred": 63.213826435414376, - "activation_energy_ref": 84.04561738812481, - "activation_energy_abs_error": 20.831790952710435, - "enthalpy_of_reaction_pred": 34.25302102181013, - "enthalpy_of_reaction_ref": 34.05535074925865, - "enthalpy_of_reaction_abs_error": 0.19767027255147696 - }, - "005958": { - "activation_energy_pred": 98.61537084457814, - "activation_energy_ref": 101.32696932557155, - "activation_energy_abs_error": 2.711598480993416, - "enthalpy_of_reaction_pred": 43.03584692487493, - "enthalpy_of_reaction_ref": 42.04374868443119, - "enthalpy_of_reaction_abs_error": 0.9920982404437382 - }, - "005164": { - "activation_energy_pred": 91.11618872737745, - "activation_energy_ref": 95.88213018482202, - "activation_energy_abs_error": 4.765941457444569, - "enthalpy_of_reaction_pred": -1.6101847488898784, - "enthalpy_of_reaction_ref": -1.1437466673087329, - "enthalpy_of_reaction_abs_error": 0.4664380815811455 - }, - "011756": { - "activation_energy_pred": 104.26790751551744, - "activation_energy_ref": 119.05440486781299, - "activation_energy_abs_error": 14.786497352295555, - "enthalpy_of_reaction_pred": 79.00039299446507, - "enthalpy_of_reaction_ref": 77.88776718228473, - "enthalpy_of_reaction_abs_error": 1.1126258121803403 - }, - "007633": { - "activation_energy_pred": 59.351635044731665, - "activation_energy_ref": 61.65186155261472, - "activation_energy_abs_error": 2.3002265078830533, - "enthalpy_of_reaction_pred": -60.0047169708414, - "enthalpy_of_reaction_ref": -58.178810847050045, - "enthalpy_of_reaction_abs_error": 1.8259061237913556 - }, - "010684": { - "activation_energy_pred": 54.92644199359347, - "activation_energy_ref": 53.809539032459725, - "activation_energy_abs_error": 1.1169029611337464, - "enthalpy_of_reaction_pred": 54.160759735357715, - "enthalpy_of_reaction_ref": 46.91036886491929, - "enthalpy_of_reaction_abs_error": 7.250390870438423 - }, - "002341": { - "activation_energy_pred": 62.819725273089716, - "activation_energy_ref": 66.90183792446624, - "activation_energy_abs_error": 4.082112651376519, - "enthalpy_of_reaction_pred": 36.33612716550124, - "enthalpy_of_reaction_ref": 35.92482401939924, - "enthalpy_of_reaction_abs_error": 0.41130314610200003 - }, - "003293": { - "activation_energy_pred": 85.1934112594463, - "activation_energy_ref": 88.58285415542196, - "activation_energy_abs_error": 3.3894428959756624, - "enthalpy_of_reaction_pred": 78.98913296125829, - "enthalpy_of_reaction_ref": 80.3532307940477, - "enthalpy_of_reaction_abs_error": 1.3640978327894118 - }, - "000072": { - "activation_energy_pred": 76.97358701686608, - "activation_energy_ref": 77.92938379733823, - "activation_energy_abs_error": 0.9557967804721557, - "enthalpy_of_reaction_pred": 31.246592155017424, - "enthalpy_of_reaction_ref": 31.700126052543055, - "enthalpy_of_reaction_abs_error": 0.4535338975256309 - }, - "005500": { - "activation_energy_pred": 50.47872887601261, - "activation_energy_ref": 53.452985024807276, - "activation_energy_abs_error": 2.974256148794666, - "enthalpy_of_reaction_pred": 16.225707854202483, - "enthalpy_of_reaction_ref": 17.295621627854416, - "enthalpy_of_reaction_abs_error": 1.0699137736519333 - }, - "007257": { - "activation_energy_pred": 102.75906306548859, - "activation_energy_ref": 105.354005768575, - "activation_energy_abs_error": 2.594942703086417, - "enthalpy_of_reaction_pred": 19.05197618965758, - "enthalpy_of_reaction_ref": 19.725384783669142, - "enthalpy_of_reaction_abs_error": 0.673408594011562 - }, - "011332": { - "activation_energy_pred": 97.36550715839257, - "activation_energy_ref": 98.15292712446535, - "activation_energy_abs_error": 0.7874199660727754, - "enthalpy_of_reaction_pred": 70.87064901756821, - "enthalpy_of_reaction_ref": 54.85144970100373, - "enthalpy_of_reaction_abs_error": 16.01919931656448 - }, - "006385": { - "activation_energy_pred": 70.39772762279608, - "activation_energy_ref": 78.86654199135955, - "activation_energy_abs_error": 8.468814368563471, - "enthalpy_of_reaction_pred": 13.849840847105952, - "enthalpy_of_reaction_ref": 15.752901000261772, - "enthalpy_of_reaction_abs_error": 1.9030601531558204 - }, - "002725": { - "activation_energy_pred": 89.08938274974935, - "activation_energy_ref": 90.29618638244574, - "activation_energy_abs_error": 1.206803632696392, - "enthalpy_of_reaction_pred": 38.599393840529956, - "enthalpy_of_reaction_ref": 28.001487268105848, - "enthalpy_of_reaction_abs_error": 10.597906572424108 - }, - "008811": { - "activation_energy_pred": 88.9317422848253, - "activation_energy_ref": 90.67892905772896, - "activation_energy_abs_error": 1.7471867729036603, - "enthalpy_of_reaction_pred": 45.31037363311043, - "enthalpy_of_reaction_ref": 48.257371240033535, - "enthalpy_of_reaction_abs_error": 2.946997606923105 - }, - "007065": { - "activation_energy_pred": 139.21905059629353, - "activation_energy_ref": 143.4172877453675, - "activation_energy_abs_error": 4.198237149073975, - "enthalpy_of_reaction_pred": 77.98699000565102, - "enthalpy_of_reaction_ref": 75.80770512891468, - "enthalpy_of_reaction_abs_error": 2.1792848767363466 - }, - "011100": { - "activation_energy_pred": 90.7783877311158, - "activation_energy_ref": 91.4228583292861, - "activation_energy_abs_error": 0.644470598170301, - "enthalpy_of_reaction_pred": 81.50012036689441, - "enthalpy_of_reaction_ref": 79.39529896239401, - "enthalpy_of_reaction_abs_error": 2.104821404500399 - }, - "007859": { - "activation_energy_pred": 50.80526983906748, - "activation_energy_ref": 51.17934948351467, - "activation_energy_abs_error": 0.37407964444719255, - "enthalpy_of_reaction_pred": 1.5088444499997422, - "enthalpy_of_reaction_ref": 2.408527859544847, - "enthalpy_of_reaction_abs_error": 0.899683409545105 - }, - "002517": { - "activation_energy_pred": 57.786490428698016, - "activation_energy_ref": 59.90198273595888, - "activation_energy_abs_error": 2.1154923072608653, - "enthalpy_of_reaction_pred": 19.93025877996115, - "enthalpy_of_reaction_ref": 21.75874356768327, - "enthalpy_of_reaction_abs_error": 1.8284847877221182 - }, - "001392": { - "activation_energy_pred": 70.58914818734047, - "activation_energy_ref": 73.45334300672403, - "activation_energy_abs_error": 2.864194819383556, - "enthalpy_of_reaction_pred": -28.296463454258628, - "enthalpy_of_reaction_ref": -27.557568947348045, - "enthalpy_of_reaction_abs_error": 0.738894506910583 - }, - "000240": { - "activation_energy_pred": 112.0260703965032, - "activation_energy_ref": 112.89996505036834, - "activation_energy_abs_error": 0.8738946538651362, - "enthalpy_of_reaction_pred": 100.93493768564076, - "enthalpy_of_reaction_ref": 97.39633370816591, - "enthalpy_of_reaction_abs_error": 3.5386039774748497 - }, - "005732": { - "activation_energy_pred": 80.43041721201735, - "activation_energy_ref": 82.19216167318518, - "activation_energy_abs_error": 1.7617444611678366, - "enthalpy_of_reaction_pred": 15.077184466877952, - "enthalpy_of_reaction_ref": 17.11325740395114, - "enthalpy_of_reaction_abs_error": 2.036072937073186 - }, - "009762": { - "activation_energy_pred": 75.35214223476942, - "activation_energy_ref": 78.62686563504394, - "activation_energy_abs_error": 3.2747234002745245, - "enthalpy_of_reaction_pred": -1.7790852470207028, - "enthalpy_of_reaction_ref": -1.1713713275967166, - "enthalpy_of_reaction_abs_error": 0.6077139194239862 - }, - "003258": { - "activation_energy_pred": 137.29358491755556, - "activation_energy_ref": 140.88085281464737, - "activation_energy_abs_error": 3.587267897091806, - "enthalpy_of_reaction_pred": 16.664849149354268, - "enthalpy_of_reaction_ref": 17.587787643744377, - "enthalpy_of_reaction_abs_error": 0.9229384943901096 - }, - "004841": { - "activation_energy_pred": 125.0539288193686, - "activation_energy_ref": 128.25191813378478, - "activation_energy_abs_error": 3.1979893144161906, - "enthalpy_of_reaction_pred": 31.21281205539708, - "enthalpy_of_reaction_ref": 32.495655928214546, - "enthalpy_of_reaction_abs_error": 1.282843872817466 - }, - "005993": { - "activation_energy_pred": 70.85938898436143, - "activation_energy_ref": 73.0534667505708, - "activation_energy_abs_error": 2.194077766209375, - "enthalpy_of_reaction_pred": 12.23965609818697, - "enthalpy_of_reaction_ref": 2.122601734852651, - "enthalpy_of_reaction_abs_error": 10.117054363334319 - }, - "006518": { - "activation_energy_pred": 77.24382781385793, - "activation_energy_ref": 71.62626195329358, - "activation_energy_abs_error": 5.617565860564355, - "enthalpy_of_reaction_pred": -1.4638043171726167, - "enthalpy_of_reaction_ref": -5.700175497389864, - "enthalpy_of_reaction_abs_error": 4.2363711802172475 - }, - "002984": { - "activation_energy_pred": 61.68246191900107, - "activation_energy_ref": 67.58684054447804, - "activation_energy_abs_error": 5.904378625476966, - "enthalpy_of_reaction_pred": 55.264242989884224, - "enthalpy_of_reaction_ref": 54.93589226726908, - "enthalpy_of_reaction_abs_error": 0.3283507226151414 - }, - "003856": { - "activation_energy_pred": 73.93337805039482, - "activation_energy_ref": 77.56901766973897, - "activation_energy_abs_error": 3.635639619344147, - "enthalpy_of_reaction_pred": 71.8615319399396, - "enthalpy_of_reaction_ref": 72.32848418565118, - "enthalpy_of_reaction_abs_error": 0.4669522457115818 - }, - "009550": { - "activation_energy_pred": 100.64217682220624, - "activation_energy_ref": 98.74894074659096, - "activation_energy_abs_error": 1.8932360756152775, - "enthalpy_of_reaction_pred": 99.58373370056506, - "enthalpy_of_reaction_ref": 98.67242795450147, - "enthalpy_of_reaction_abs_error": 0.91130574606359 - }, - "008482": { - "activation_energy_pred": 90.14782587139052, - "activation_energy_ref": 91.38047295238357, - "activation_energy_abs_error": 1.232647080993047, - "enthalpy_of_reaction_pred": 31.82085384867969, - "enthalpy_of_reaction_ref": 32.50186224767822, - "enthalpy_of_reaction_abs_error": 0.6810083989985287 - }, - "001359": { - "activation_energy_pred": 117.18316560625681, - "activation_energy_ref": 117.44684619866894, - "activation_energy_abs_error": 0.26368059241212904, - "enthalpy_of_reaction_pred": 20.527040540036978, - "enthalpy_of_reaction_ref": 20.380097334244056, - "enthalpy_of_reaction_abs_error": 0.14694320579292253 - }, - "010019": { - "activation_energy_pred": 48.643343462958, - "activation_energy_ref": 48.988038601353765, - "activation_energy_abs_error": 0.34469513839576393, - "enthalpy_of_reaction_pred": 8.850386102305492, - "enthalpy_of_reaction_ref": 9.482991348952055, - "enthalpy_of_reaction_abs_error": 0.6326052466465626 - }, - "009908": { - "activation_energy_pred": 93.27811510351603, - "activation_energy_ref": 91.74134472711012, - "activation_energy_abs_error": 1.5367703764059115, - "enthalpy_of_reaction_pred": 34.63586215095711, - "enthalpy_of_reaction_ref": 33.58545046244399, - "enthalpy_of_reaction_abs_error": 1.0504116885131225 - }, - "010825": { - "activation_energy_pred": 71.72641154142912, - "activation_energy_ref": 73.34228117571911, - "activation_energy_abs_error": 1.615869634289993, - "enthalpy_of_reaction_pred": 13.219278987380676, - "enthalpy_of_reaction_ref": 15.226926029688912, - "enthalpy_of_reaction_abs_error": 2.0076470423082355 - }, - "007892": { - "activation_energy_pred": 78.82023246312747, - "activation_energy_ref": 80.3612470390508, - "activation_energy_abs_error": 1.5410145759233274, - "enthalpy_of_reaction_pred": 55.01652225924772, - "enthalpy_of_reaction_ref": 56.009345325874165, - "enthalpy_of_reaction_abs_error": 0.9928230666264426 - }, - "006940": { - "activation_energy_pred": 59.768256273440784, - "activation_energy_ref": 61.64892462012358, - "activation_energy_abs_error": 1.8806683466827963, - "enthalpy_of_reaction_pred": 34.162940756155876, - "enthalpy_of_reaction_ref": 33.13534502402763, - "enthalpy_of_reaction_abs_error": 1.0275957321282476 - }, - "009134": { - "activation_energy_pred": 88.23362022585934, - "activation_energy_ref": 88.75762959374697, - "activation_energy_abs_error": 0.5240093678876292, - "enthalpy_of_reaction_pred": 78.27975086908555, - "enthalpy_of_reaction_ref": 74.61296842410229, - "enthalpy_of_reaction_abs_error": 3.666782444983255 - }, - "009306": { - "activation_energy_pred": 53.91303900477942, - "activation_energy_ref": 54.95650450949324, - "activation_energy_abs_error": 1.0434655047138222, - "enthalpy_of_reaction_pred": 22.407466085947817, - "enthalpy_of_reaction_ref": 23.30389171553543, - "enthalpy_of_reaction_abs_error": 0.8964256295876112 - }, - "001957": { - "activation_energy_pred": 31.59565318451496, - "activation_energy_ref": 32.804779822326964, - "activation_energy_abs_error": 1.2091266378120054, - "enthalpy_of_reaction_pred": -10.730811648187228, - "enthalpy_of_reaction_ref": -10.515552879602183, - "enthalpy_of_reaction_abs_error": 0.2152587685850449 - }, - "000885": { - "activation_energy_pred": 98.61537084460724, - "activation_energy_ref": 100.43163043208187, - "activation_energy_abs_error": 1.816259587474633, - "enthalpy_of_reaction_pred": 92.76015357591677, - "enthalpy_of_reaction_ref": 92.84564947601757, - "enthalpy_of_reaction_abs_error": 0.08549590010079555 - }, - "004419": { - "activation_energy_pred": 57.718930229428224, - "activation_energy_ref": 59.544951821066206, - "activation_energy_abs_error": 1.826021591637982, - "enthalpy_of_reaction_pred": 35.51414474126068, - "enthalpy_of_reaction_ref": 35.560894579364685, - "enthalpy_of_reaction_abs_error": 0.0467498381040059 - }, - "006188": { - "activation_energy_pred": 105.66415163342026, - "activation_energy_ref": 111.18870084354421, - "activation_energy_abs_error": 5.524549210123951, - "enthalpy_of_reaction_pred": 33.937740091991145, - "enthalpy_of_reaction_ref": 37.180957315606065, - "enthalpy_of_reaction_abs_error": 3.24321722361492 - }, - "008012": { - "activation_energy_pred": 127.0807347969967, - "activation_energy_ref": 130.8463198147947, - "activation_energy_abs_error": 3.765585017798003, - "enthalpy_of_reaction_pred": 94.02127729530912, - "enthalpy_of_reaction_ref": 96.98877993662609, - "enthalpy_of_reaction_abs_error": 2.967502641316969 - }, - "007866": { - "activation_energy_pred": 61.93018264960847, - "activation_energy_ref": 64.6772608209867, - "activation_energy_abs_error": 2.7470781713782344, - "enthalpy_of_reaction_pred": 7.273981453006854, - "enthalpy_of_reaction_ref": 7.857226748106768, - "enthalpy_of_reaction_abs_error": 0.5832452950999141 - }, - "002528": { - "activation_energy_pred": 72.62721419817535, - "activation_energy_ref": 73.57694410803379, - "activation_energy_abs_error": 0.9497299098584335, - "enthalpy_of_reaction_pred": 39.56775669648778, - "enthalpy_of_reaction_ref": 31.646417142095743, - "enthalpy_of_reaction_abs_error": 7.921339554392034 - }, - "011903": { - "activation_energy_pred": 85.98161358406651, - "activation_energy_ref": 91.41623666128726, - "activation_energy_abs_error": 5.434623077220749, - "enthalpy_of_reaction_pred": -18.106133400113322, - "enthalpy_of_reaction_ref": -18.2106673301314, - "enthalpy_of_reaction_abs_error": 0.10453393001807854 - }, - "007268": { - "activation_energy_pred": 193.49241066377726, - "activation_energy_ref": 201.44273628661176, - "activation_energy_abs_error": 7.950325622834498, - "enthalpy_of_reaction_pred": 122.17136031785049, - "enthalpy_of_reaction_ref": 122.72132041395525, - "enthalpy_of_reaction_abs_error": 0.549960096104769 - }, - "008220": { - "activation_energy_pred": 80.57679764373461, - "activation_energy_ref": 80.49931417850894, - "activation_energy_abs_error": 0.07748346522566862, - "enthalpy_of_reaction_pred": 72.24437306905747, - "enthalpy_of_reaction_ref": 73.94048367641517, - "enthalpy_of_reaction_abs_error": 1.6961106073576957 - }, - "000871": { - "activation_energy_pred": 90.46310680123861, - "activation_energy_ref": 99.69744217806146, - "activation_energy_abs_error": 9.234335376822855, - "enthalpy_of_reaction_pred": -22.024624956859043, - "enthalpy_of_reaction_ref": -23.24002907468821, - "enthalpy_of_reaction_abs_error": 1.2154041178291664 - }, - "011769": { - "activation_energy_pred": 81.83792136315606, - "activation_energy_ref": 85.4005190404132, - "activation_energy_abs_error": 3.562597677257145, - "enthalpy_of_reaction_pred": 70.73552861905773, - "enthalpy_of_reaction_ref": 69.9077421684633, - "enthalpy_of_reaction_abs_error": 0.8277864505944308 - }, - "009796": { - "activation_energy_pred": 109.17728199463454, - "activation_energy_ref": 113.47990413947264, - "activation_energy_abs_error": 4.302622144838097, - "enthalpy_of_reaction_pred": 69.57574519852642, - "enthalpy_of_reaction_ref": 57.88228941356647, - "enthalpy_of_reaction_abs_error": 11.693455784959951 - }, - "008644": { - "activation_energy_pred": 60.624018797359895, - "activation_energy_ref": 60.56382605290855, - "activation_energy_abs_error": 0.06019274445134215, - "enthalpy_of_reaction_pred": 51.99883335924824, - "enthalpy_of_reaction_ref": 48.63919906935189, - "enthalpy_of_reaction_abs_error": 3.3596342898963485 - }, - "000429": { - "activation_energy_pred": 49.814386916696094, - "activation_energy_ref": 50.79242954045185, - "activation_energy_abs_error": 0.9780426237557549, - "enthalpy_of_reaction_pred": 27.316840565064922, - "enthalpy_of_reaction_ref": 30.736683495604666, - "enthalpy_of_reaction_abs_error": 3.419842930539744 - }, - "005967": { - "activation_energy_pred": 109.40248265882838, - "activation_energy_ref": 112.07231578961364, - "activation_energy_abs_error": 2.669833130785264, - "enthalpy_of_reaction_pred": -0.04504013282712549, - "enthalpy_of_reaction_ref": 0.31903446454089135, - "enthalpy_of_reaction_abs_error": 0.36407459736801684 - }, - "004089": { - "activation_energy_pred": 92.67007331023342, - "activation_energy_ref": 97.48910639970563, - "activation_energy_abs_error": 4.819033089472214, - "enthalpy_of_reaction_pred": 3.670770826138323, - "enthalpy_of_reaction_ref": 4.151502189633902, - "enthalpy_of_reaction_abs_error": 0.480731363495579 - }, - "005369": { - "activation_energy_pred": 85.17089119300363, - "activation_energy_ref": 87.20447235452593, - "activation_energy_abs_error": 2.0335811615223065, - "enthalpy_of_reaction_pred": 78.70763213103055, - "enthalpy_of_reaction_ref": 78.8919147712877, - "enthalpy_of_reaction_abs_error": 0.1842826402571518 - }, - "002970": { - "activation_energy_pred": 102.88292343082139, - "activation_energy_ref": 105.33002223187941, - "activation_energy_abs_error": 2.4470988010580186, - "enthalpy_of_reaction_pred": 68.58486227615504, - "enthalpy_of_reaction_ref": 69.79585334274452, - "enthalpy_of_reaction_abs_error": 1.2109910665894859 - }, - "010489": { - "activation_energy_pred": 128.52201904772664, - "activation_energy_ref": 132.15057982289, - "activation_energy_abs_error": 3.6285607751633506, - "enthalpy_of_reaction_pred": 113.77137554390356, - "enthalpy_of_reaction_ref": 109.18130306684179, - "enthalpy_of_reaction_abs_error": 4.590072477061767 - }, - "008476": { - "activation_energy_pred": 133.61155405821046, - "activation_energy_ref": 137.95532362067024, - "activation_energy_abs_error": 4.343769562459784, - "enthalpy_of_reaction_pred": 78.75267226388678, - "enthalpy_of_reaction_ref": 72.18779518615338, - "enthalpy_of_reaction_abs_error": 6.564877077733399 - }, - "007062": { - "activation_energy_pred": 106.33975362597266, - "activation_energy_ref": 106.91792441843427, - "activation_energy_abs_error": 0.5781707924616057, - "enthalpy_of_reaction_pred": 33.73505949421087, - "enthalpy_of_reaction_ref": 34.45010351619567, - "enthalpy_of_reaction_abs_error": 0.7150440219847951 - }, - "008816": { - "activation_energy_pred": 30.965091324818786, - "activation_energy_ref": 28.286775905900868, - "activation_energy_abs_error": 2.6783154189179186, - "enthalpy_of_reaction_pred": -1.441284250759054, - "enthalpy_of_reaction_ref": -1.8670992764236871, - "enthalpy_of_reaction_abs_error": 0.42581502566463314 - }, - "011107": { - "activation_energy_pred": 76.68082615340245, - "activation_energy_ref": 80.43202935211593, - "activation_energy_abs_error": 3.7512031987134833, - "enthalpy_of_reaction_pred": 61.15324035816593, - "enthalpy_of_reaction_ref": 69.6842152698664, - "enthalpy_of_reaction_abs_error": 8.530974911700469 - }, - "002510": { - "activation_energy_pred": 51.87497299394454, - "activation_energy_ref": 53.58190364125767, - "activation_energy_abs_error": 1.7069306473131292, - "enthalpy_of_reaction_pred": 30.176889000169467, - "enthalpy_of_reaction_ref": 27.830292524158722, - "enthalpy_of_reaction_abs_error": 2.3465964760107454 - }, - "001395": { - "activation_energy_pred": 87.53549816689338, - "activation_energy_ref": 90.77223996410612, - "activation_energy_abs_error": 3.236741797212744, - "enthalpy_of_reaction_pred": 63.61918763094582, - "enthalpy_of_reaction_ref": 65.95027926701005, - "enthalpy_of_reaction_abs_error": 2.3310916360642295 - }, - "000247": { - "activation_energy_pred": 97.63574795541354, - "activation_energy_ref": 97.82080049091019, - "activation_energy_abs_error": 0.18505253549665213, - "enthalpy_of_reaction_pred": 24.321671731479, - "enthalpy_of_reaction_ref": 25.17028880887665, - "enthalpy_of_reaction_abs_error": 0.8486170773976482 - }, - "005735": { - "activation_energy_pred": 89.23576318146661, - "activation_energy_ref": 91.54568062859471, - "activation_energy_abs_error": 2.3099174471281003, - "enthalpy_of_reaction_pred": 2.285786741413176, - "enthalpy_of_reaction_ref": 2.71121802466223, - "enthalpy_of_reaction_abs_error": 0.4254312832490541 - }, - "000075": { - "activation_energy_pred": 87.86203912997735, - "activation_energy_ref": 90.18941696707043, - "activation_energy_abs_error": 2.3273778370930813, - "enthalpy_of_reaction_pred": 1.7453051474003587, - "enthalpy_of_reaction_ref": 2.262300775386393, - "enthalpy_of_reaction_abs_error": 0.5169956279860344 - }, - "005507": { - "activation_energy_pred": 78.25723080267198, - "activation_energy_ref": 78.80429957990418, - "activation_energy_abs_error": 0.547068777232198, - "enthalpy_of_reaction_pred": -11.710434537380934, - "enthalpy_of_reaction_ref": -12.265529650496319, - "enthalpy_of_reaction_abs_error": 0.5550951131153852 - }, - "000849": { - "activation_energy_pred": 128.1166578522243, - "activation_energy_ref": 131.89233314010198, - "activation_energy_abs_error": 3.775675287877675, - "enthalpy_of_reaction_pred": 75.31836213511997, - "enthalpy_of_reaction_ref": 74.99532806771458, - "enthalpy_of_reaction_abs_error": 0.32303406740538776 - }, - "007250": { - "activation_energy_pred": 89.1794630154036, - "activation_energy_ref": 89.84189074957976, - "activation_energy_abs_error": 0.6624277341761626, - "enthalpy_of_reaction_pred": 82.73872401984408, - "enthalpy_of_reaction_ref": 83.19928717100993, - "enthalpy_of_reaction_abs_error": 0.460563151165843 - }, - "006382": { - "activation_energy_pred": 96.13816353859147, - "activation_energy_ref": 97.47677703126101, - "activation_energy_abs_error": 1.3386134926695377, - "enthalpy_of_reaction_pred": 71.32105034589767, - "enthalpy_of_reaction_ref": 71.11191592511022, - "enthalpy_of_reaction_abs_error": 0.20913442078744993 - }, - "011335": { - "activation_energy_pred": 114.87485879840096, - "activation_energy_ref": 121.79007982232724, - "activation_energy_abs_error": 6.915221023926279, - "enthalpy_of_reaction_pred": 49.476585920434445, - "enthalpy_of_reaction_ref": 51.99920150003163, - "enthalpy_of_reaction_abs_error": 2.5226155795971863 - }, - "008218": { - "activation_energy_pred": 94.35907829157077, - "activation_energy_ref": 92.28814617163152, - "activation_energy_abs_error": 2.0709321199392434, - "enthalpy_of_reaction_pred": 75.03686130489223, - "enthalpy_of_reaction_ref": 74.84486554580508, - "enthalpy_of_reaction_abs_error": 0.19199575908714905 - }, - "002722": { - "activation_energy_pred": 64.88031135036726, - "activation_energy_ref": 64.01422768336488, - "activation_energy_abs_error": 0.8660836670023855, - "enthalpy_of_reaction_pred": 21.056262100872118, - "enthalpy_of_reaction_ref": 21.289705290604616, - "enthalpy_of_reaction_abs_error": 0.23344318973249756 - }, - "000411": { - "activation_energy_pred": 60.33125793392537, - "activation_energy_ref": 61.690438700141385, - "activation_energy_abs_error": 1.3591807662160136, - "enthalpy_of_reaction_pred": 31.449272752797697, - "enthalpy_of_reaction_ref": 31.48720619722735, - "enthalpy_of_reaction_abs_error": 0.03793344442965463 - }, - "005163": { - "activation_energy_pred": 46.77417795025394, - "activation_energy_ref": 45.42744681323529, - "activation_energy_abs_error": 1.3467311370186508, - "enthalpy_of_reaction_pred": 4.9318945455306675, - "enthalpy_of_reaction_ref": 5.085544861998642, - "enthalpy_of_reaction_abs_error": 0.15365031646797433 - }, - "011751": { - "activation_energy_pred": 88.54890115573653, - "activation_energy_ref": 87.04463189208764, - "activation_energy_abs_error": 1.5042692636488937, - "enthalpy_of_reaction_pred": 85.08081092734938, - "enthalpy_of_reaction_ref": 85.30328299969551, - "enthalpy_of_reaction_abs_error": 0.22247207234613597 - }, - "010683": { - "activation_energy_pred": 75.98270409443649, - "activation_energy_ref": 73.67770330057829, - "activation_energy_abs_error": 2.3050007938581984, - "enthalpy_of_reaction_pred": 29.68144753895467, - "enthalpy_of_reaction_ref": 31.76748241498717, - "enthalpy_of_reaction_abs_error": 2.0860348760324996 - }, - "007634": { - "activation_energy_pred": 95.8116225755366, - "activation_energy_ref": 100.68774433570798, - "activation_energy_abs_error": 4.876121760171372, - "enthalpy_of_reaction_pred": 65.61221350895357, - "enthalpy_of_reaction_ref": 63.84709392959485, - "enthalpy_of_reaction_abs_error": 1.7651195793587249 - }, - "002346": { - "activation_energy_pred": 76.99610708325054, - "activation_energy_ref": 80.19395132508362, - "activation_energy_abs_error": 3.1978442418330815, - "enthalpy_of_reaction_pred": 19.27717685382231, - "enthalpy_of_reaction_ref": 20.687095728237182, - "enthalpy_of_reaction_abs_error": 1.4099188744148705 - }, - "003294": { - "activation_energy_pred": 67.58271932051866, - "activation_energy_ref": 69.78015293079079, - "activation_energy_abs_error": 2.197433610272128, - "enthalpy_of_reaction_pred": 6.643419593310682, - "enthalpy_of_reaction_ref": 8.518478135403711, - "enthalpy_of_reaction_abs_error": 1.8750585420930292 - }, - "002948": { - "activation_energy_pred": 59.40793521076557, - "activation_energy_ref": 57.395412925310666, - "activation_energy_abs_error": 2.0125222854549065, - "enthalpy_of_reaction_pred": 51.12055076894467, - "enthalpy_of_reaction_ref": 51.401052588626044, - "enthalpy_of_reaction_abs_error": 0.2805018196813762 - }, - "011563": { - "activation_energy_pred": 105.1461901057919, - "activation_energy_ref": 108.6072094164847, - "activation_energy_abs_error": 3.461019310692791, - "enthalpy_of_reaction_pred": 46.03101575846085, - "enthalpy_of_reaction_ref": 48.80115160305286, - "enthalpy_of_reaction_abs_error": 2.770135844592005 - }, - "007406": { - "activation_energy_pred": 116.60890391259454, - "activation_energy_ref": 133.61491931171622, - "activation_energy_abs_error": 17.00601539912168, - "enthalpy_of_reaction_pred": 33.48733876363258, - "enthalpy_of_reaction_ref": 35.063616871018894, - "enthalpy_of_reaction_abs_error": 1.5762781073863152 - }, - "002174": { - "activation_energy_pred": 56.9982881040487, - "activation_energy_ref": 59.337466009368654, - "activation_energy_abs_error": 2.339177905319957, - "enthalpy_of_reaction_pred": 45.1414731349505, - "enthalpy_of_reaction_ref": 46.23425805385341, - "enthalpy_of_reaction_abs_error": 1.0927849189029075 - }, - "000623": { - "activation_energy_pred": 115.7756614551472, - "activation_energy_ref": 116.15676420190721, - "activation_energy_abs_error": 0.381102746760007, - "enthalpy_of_reaction_pred": -2.1731864093162585, - "enthalpy_of_reaction_ref": -0.16329364691046067, - "enthalpy_of_reaction_abs_error": 2.009892762405798 - }, - "004283": { - "activation_energy_pred": 85.6212925213622, - "activation_energy_ref": 87.24163948826026, - "activation_energy_abs_error": 1.6203469668980688, - "enthalpy_of_reaction_pred": 50.917870171164395, - "enthalpy_of_reaction_ref": 50.90656585400575, - "enthalpy_of_reaction_abs_error": 0.011304317158646882 - }, - "005351": { - "activation_energy_pred": 73.49423675524304, - "activation_energy_ref": 74.51409106966457, - "activation_energy_abs_error": 1.0198543144215364, - "enthalpy_of_reaction_pred": 46.90929834876442, - "enthalpy_of_reaction_ref": 46.50772259381483, - "enthalpy_of_reaction_abs_error": 0.4015757549495902 - }, - "004879": { - "activation_energy_pred": 83.98858770605875, - "activation_energy_ref": 86.00310695363441, - "activation_energy_abs_error": 2.014519247575663, - "enthalpy_of_reaction_pred": 74.72158037504414, - "enthalpy_of_reaction_ref": 71.39074868292664, - "enthalpy_of_reaction_abs_error": 3.330831692117499 - }, - "001537": { - "activation_energy_pred": 101.93708064123348, - "activation_energy_ref": 104.24805399554316, - "activation_energy_abs_error": 2.310973354309681, - "enthalpy_of_reaction_pred": 63.540367398483795, - "enthalpy_of_reaction_ref": 65.42683272025897, - "enthalpy_of_reaction_abs_error": 1.8864653217751766 - }, - "004045": { - "activation_energy_pred": 103.38962492521387, - "activation_energy_ref": 105.14346442508395, - "activation_energy_abs_error": 1.7538394998700824, - "enthalpy_of_reaction_pred": 58.811153450689744, - "enthalpy_of_reaction_ref": 61.227599526173435, - "enthalpy_of_reaction_abs_error": 2.416446075483691 - }, - "005197": { - "activation_energy_pred": 81.16231937060365, - "activation_energy_ref": 83.95551644358784, - "activation_energy_abs_error": 2.793197072984185, - "enthalpy_of_reaction_pred": 68.46100191085134, - "enthalpy_of_reaction_ref": 70.15494204929564, - "enthalpy_of_reaction_abs_error": 1.6939401384443045 - }, - "006712": { - "activation_energy_pred": 106.29471349314554, - "activation_energy_ref": 106.68437224056106, - "activation_energy_abs_error": 0.389658747415524, - "enthalpy_of_reaction_pred": 81.59020063254866, - "enthalpy_of_reaction_ref": 76.18007369246334, - "enthalpy_of_reaction_abs_error": 5.41012694008532 - }, - "010677": { - "activation_energy_pred": 108.68184053341975, - "activation_energy_ref": 114.29098100107512, - "activation_energy_abs_error": 5.609140467655379, - "enthalpy_of_reaction_pred": 54.27336006745463, - "enthalpy_of_reaction_ref": 55.22754981229082, - "enthalpy_of_reaction_abs_error": 0.9541897448361851 - }, - "008688": { - "activation_energy_pred": 87.19769717063173, - "activation_energy_ref": 87.34246808339958, - "activation_energy_abs_error": 0.1447709127678536, - "enthalpy_of_reaction_pred": 20.740981171024032, - "enthalpy_of_reaction_ref": 20.325752066477435, - "enthalpy_of_reaction_abs_error": 0.4152291045465972 - }, - "003260": { - "activation_energy_pred": 90.33924643596401, - "activation_energy_ref": 93.47572004419635, - "activation_energy_abs_error": 3.136473608232336, - "enthalpy_of_reaction_pred": 24.546872395672835, - "enthalpy_of_reaction_ref": 26.24406221101526, - "enthalpy_of_reaction_abs_error": 1.6971898153424263 - }, - "011597": { - "activation_energy_pred": 70.17252695860225, - "activation_energy_ref": 72.78924799759989, - "activation_energy_abs_error": 2.616721038997639, - "enthalpy_of_reaction_pred": 9.953869356773794, - "enthalpy_of_reaction_ref": 11.39065151847899, - "enthalpy_of_reaction_abs_error": 1.436782161705196 - }, - "006520": { - "activation_energy_pred": 62.53822444289108, - "activation_energy_ref": 63.05243949237047, - "activation_energy_abs_error": 0.5142150494793896, - "enthalpy_of_reaction_pred": 17.76833240382257, - "enthalpy_of_reaction_ref": 5.920543011452537, - "enthalpy_of_reaction_abs_error": 11.847789392370032 - }, - "010445": { - "activation_energy_pred": 92.82771377512836, - "activation_energy_ref": 92.93599006644217, - "activation_energy_abs_error": 0.108276291313814, - "enthalpy_of_reaction_pred": 71.34357041234034, - "enthalpy_of_reaction_ref": 70.99526091408916, - "enthalpy_of_reaction_abs_error": 0.34830949825118296 - }, - "009568": { - "activation_energy_pred": 80.50923744446482, - "activation_energy_ref": 82.12159936496755, - "activation_energy_abs_error": 1.6123619205027353, - "enthalpy_of_reaction_pred": 64.15966922498774, - "enthalpy_of_reaction_ref": 66.58057122051832, - "enthalpy_of_reaction_abs_error": 2.420901995530585 - }, - "002180": { - "activation_energy_pred": 64.63259061975987, - "activation_energy_ref": 66.4620685079426, - "activation_energy_abs_error": 1.829477888182737, - "enthalpy_of_reaction_pred": 11.687914470967371, - "enthalpy_of_reaction_ref": 12.066525884001749, - "enthalpy_of_reaction_abs_error": 0.3786114130343776 - }, - "003052": { - "activation_energy_pred": 55.42188345480827, - "activation_energy_ref": 68.27318791719154, - "activation_energy_abs_error": 12.851304462383268, - "enthalpy_of_reaction_pred": -4.537793383235112, - "enthalpy_of_reaction_ref": -3.0196427476766985, - "enthalpy_of_reaction_abs_error": 1.5181506355584133 - }, - "001705": { - "activation_energy_pred": 99.75263419868133, - "activation_energy_ref": 103.25758887361735, - "activation_energy_abs_error": 3.504954674936016, - "enthalpy_of_reaction_pred": 23.195668410568032, - "enthalpy_of_reaction_ref": 24.650695797638036, - "enthalpy_of_reaction_abs_error": 1.455027387070004 - }, - "004277": { - "activation_energy_pred": 64.67763075258699, - "activation_energy_ref": 66.12613640615018, - "activation_energy_abs_error": 1.4485056535631884, - "enthalpy_of_reaction_pred": 12.442336695938138, - "enthalpy_of_reaction_ref": 11.58755657961592, - "enthalpy_of_reaction_abs_error": 0.8547801163222175 - }, - "007096": { - "activation_energy_pred": 35.49162467481801, - "activation_energy_ref": 36.73511894146213, - "activation_energy_abs_error": 1.2434942666441202, - "enthalpy_of_reaction_pred": -5.697576803766424, - "enthalpy_of_reaction_ref": -5.139969321520766, - "enthalpy_of_reaction_abs_error": 0.5576074822456576 - }, - "010021": { - "activation_energy_pred": 98.43521031324053, - "activation_energy_ref": 99.23707445006585, - "activation_energy_abs_error": 0.8018641368253157, - "enthalpy_of_reaction_pred": 71.32105034592678, - "enthalpy_of_reaction_ref": 76.60967067879392, - "enthalpy_of_reaction_abs_error": 5.28862033286714 - }, - "009930": { - "activation_energy_pred": 106.27219342670287, - "activation_energy_ref": 107.74691052522394, - "activation_energy_abs_error": 1.4747170985210687, - "enthalpy_of_reaction_pred": 62.200423446600325, - "enthalpy_of_reaction_ref": 64.461059593159, - "enthalpy_of_reaction_abs_error": 2.2606361465586815 - }, - "006144": { - "activation_energy_pred": 78.73015219744411, - "activation_energy_ref": 81.7675137911865, - "activation_energy_abs_error": 3.0373615937423892, - "enthalpy_of_reaction_pred": 10.111509821697837, - "enthalpy_of_reaction_ref": 11.094400918082101, - "enthalpy_of_reaction_abs_error": 0.9828910963842645 - }, - "003436": { - "activation_energy_pred": 99.39231313599157, - "activation_energy_ref": 102.622766741144, - "activation_energy_abs_error": 3.2304536051524337, - "enthalpy_of_reaction_pred": 83.05400494972127, - "enthalpy_of_reaction_ref": 83.28111220721621, - "enthalpy_of_reaction_abs_error": 0.22710725749493577 - }, - "006978": { - "activation_energy_pred": 75.96018402805203, - "activation_energy_ref": 78.15265705660568, - "activation_energy_abs_error": 2.19247302855365, - "enthalpy_of_reaction_pred": 9.120626899326453, - "enthalpy_of_reaction_ref": 6.8184370606031734, - "enthalpy_of_reaction_abs_error": 2.3021898387232795 - }, - "001361": { - "activation_energy_pred": 70.17252695860225, - "activation_energy_ref": 72.8691389868327, - "activation_energy_abs_error": 2.6966120282304473, - "enthalpy_of_reaction_pred": 17.712032237788662, - "enthalpy_of_reaction_ref": 18.787342177820392, - "enthalpy_of_reaction_abs_error": 1.0753099400317296 - }, - "004613": { - "activation_energy_pred": 84.23630843666615, - "activation_energy_ref": 86.66298698176979, - "activation_energy_abs_error": 2.4266785451036412, - "enthalpy_of_reaction_pred": 80.7006580090383, - "enthalpy_of_reaction_ref": 83.80413098074496, - "enthalpy_of_reaction_abs_error": 3.103472971706651 - }, - "001153": { - "activation_energy_pred": 111.02392744089593, - "activation_energy_ref": 112.85826679633465, - "activation_energy_abs_error": 1.8343393554387148, - "enthalpy_of_reaction_pred": 75.44222250039456, - "enthalpy_of_reaction_ref": 74.5008103341388, - "enthalpy_of_reaction_abs_error": 0.9414121662557591 - }, - "000081": { - "activation_energy_pred": 78.4936915000726, - "activation_energy_ref": 78.8054526913038, - "activation_energy_abs_error": 0.3117611912311986, - "enthalpy_of_reaction_pred": 10.606951282883529, - "enthalpy_of_reaction_ref": 9.93287132322439, - "enthalpy_of_reaction_abs_error": 0.6740799596591387 - }, - "004421": { - "activation_energy_pred": 78.1896706034313, - "activation_energy_ref": 82.50869482231792, - "activation_energy_abs_error": 4.319024218886625, - "enthalpy_of_reaction_pred": 34.0278203576745, - "enthalpy_of_reaction_ref": 34.91626503891894, - "enthalpy_of_reaction_abs_error": 0.8884446812444367 - }, - "010213": { - "activation_energy_pred": 56.412766377208754, - "activation_energy_ref": 58.01432424187078, - "activation_energy_abs_error": 1.601557864662027, - "enthalpy_of_reaction_pred": 17.925972868775716, - "enthalpy_of_reaction_ref": 18.250122928089695, - "enthalpy_of_reaction_abs_error": 0.324150059313979 - }, - "006376": { - "activation_energy_pred": 105.75423189910362, - "activation_energy_ref": 108.46998477121815, - "activation_energy_abs_error": 2.7157528721145354, - "enthalpy_of_reaction_pred": 68.28084137948463, - "enthalpy_of_reaction_ref": 50.473026225867216, - "enthalpy_of_reaction_abs_error": 17.807815153617412 - }, - "003604": { - "activation_energy_pred": 139.38795109445346, - "activation_energy_ref": 143.30371524905786, - "activation_energy_abs_error": 3.9157641546044033, - "enthalpy_of_reaction_pred": 85.84649318555603, - "enthalpy_of_reaction_ref": 86.78158451098716, - "enthalpy_of_reaction_abs_error": 0.9350913254311308 - }, - "002977": { - "activation_energy_pred": 82.76124408628675, - "activation_energy_ref": 84.00602605979657, - "activation_energy_abs_error": 1.2447819735098165, - "enthalpy_of_reaction_pred": 15.606406027713092, - "enthalpy_of_reaction_ref": 14.500645210442599, - "enthalpy_of_reaction_abs_error": 1.1057608172704931 - }, - "007439": { - "activation_energy_pred": 68.29210141269141, - "activation_energy_ref": 69.10475045233034, - "activation_energy_abs_error": 0.8126490396389272, - "enthalpy_of_reaction_pred": 67.14357802536688, - "enthalpy_of_reaction_ref": 66.52537260262761, - "enthalpy_of_reaction_abs_error": 0.6182054227392655 - }, - "008471": { - "activation_energy_pred": 57.87657069435227, - "activation_energy_ref": 58.286708085099235, - "activation_energy_abs_error": 0.41013739074696787, - "enthalpy_of_reaction_pred": 57.200968701799866, - "enthalpy_of_reaction_ref": 50.84356534833205, - "enthalpy_of_reaction_abs_error": 6.3574033534678165 - }, - "003099": { - "activation_energy_pred": 100.27059572632425, - "activation_energy_ref": 105.03270417512977, - "activation_energy_abs_error": 4.76210844880552, - "enthalpy_of_reaction_pred": 14.345282308291644, - "enthalpy_of_reaction_ref": 16.851304336625617, - "enthalpy_of_reaction_abs_error": 2.506022028333973 - }, - "009791": { - "activation_energy_pred": 68.93392330559436, - "activation_energy_ref": 69.941654849943, - "activation_energy_abs_error": 1.007731544348644, - "enthalpy_of_reaction_pred": 23.623549672513036, - "enthalpy_of_reaction_ref": 25.002603725297377, - "enthalpy_of_reaction_abs_error": 1.3790540527843405 - }, - "002379": { - "activation_energy_pred": 127.23837526189163, - "activation_energy_ref": 129.79975654027658, - "activation_energy_abs_error": 2.5613812783849426, - "enthalpy_of_reaction_pred": 76.72586628622958, - "enthalpy_of_reaction_ref": 77.45500698365504, - "enthalpy_of_reaction_abs_error": 0.7291406974254642 - }, - "008643": { - "activation_energy_pred": 119.08611121858121, - "activation_energy_ref": 119.8839800177957, - "activation_energy_abs_error": 0.7978687992144842, - "enthalpy_of_reaction_pred": 48.50822306444752, - "enthalpy_of_reaction_ref": 49.15322475400171, - "enthalpy_of_reaction_abs_error": 0.6450016895541921 - }, - "005960": { - "activation_energy_pred": 75.68994323100196, - "activation_energy_ref": 78.39241103586392, - "activation_energy_abs_error": 2.7024678048619535, - "enthalpy_of_reaction_pred": 5.224655408965191, - "enthalpy_of_reaction_ref": 5.978537560411496, - "enthalpy_of_reaction_abs_error": 0.7538821514463052 - }, - "008227": { - "activation_energy_pred": 47.83262107192422, - "activation_energy_ref": 45.44942533172434, - "activation_energy_abs_error": 2.3831957401998807, - "enthalpy_of_reaction_pred": 29.11844587852829, - "enthalpy_of_reaction_ref": 24.94742192470585, - "enthalpy_of_reaction_abs_error": 4.171023953822441 - }, - "001198": { - "activation_energy_pred": 88.98804245088832, - "activation_energy_ref": 94.59679749331553, - "activation_energy_abs_error": 5.6087550424272195, - "enthalpy_of_reaction_pred": -13.298099219828146, - "enthalpy_of_reaction_ref": -13.957410090370104, - "enthalpy_of_reaction_abs_error": 0.6593108705419581 - }, - "005538": { - "activation_energy_pred": 80.2164765810594, - "activation_energy_ref": 89.33406008931343, - "activation_energy_abs_error": 9.117583508254029, - "enthalpy_of_reaction_pred": 8.658965537732001, - "enthalpy_of_reaction_ref": 10.81524562035338, - "enthalpy_of_reaction_abs_error": 2.156280082621379 - }, - "000876": { - "activation_energy_pred": 105.36013073677896, - "activation_energy_ref": 109.13820414894144, - "activation_energy_abs_error": 3.7780734121624846, - "enthalpy_of_reaction_pred": 15.043404367228504, - "enthalpy_of_reaction_ref": 16.849727656372124, - "enthalpy_of_reaction_abs_error": 1.80632328914362 - }, - "000278": { - "activation_energy_pred": 69.02400357127772, - "activation_energy_ref": 68.69978722810629, - "activation_energy_abs_error": 0.3242163431714289, - "enthalpy_of_reaction_pred": 65.54465330968378, - "enthalpy_of_reaction_ref": 63.32373937574448, - "enthalpy_of_reaction_abs_error": 2.2209139339393005 - }, - "008829": { - "activation_energy_pred": 110.39336558122886, - "activation_energy_ref": 114.17328043389716, - "activation_energy_abs_error": 3.7799148526682984, - "enthalpy_of_reaction_pred": 67.3124785235268, - "enthalpy_of_reaction_ref": 69.93645110237412, - "enthalpy_of_reaction_abs_error": 2.623972578847315 - }, - "011138": { - "activation_energy_pred": 82.19824242583127, - "activation_energy_ref": 85.5843636218342, - "activation_energy_abs_error": 3.3861211960029323, - "enthalpy_of_reaction_pred": -2.5898076380835846, - "enthalpy_of_reaction_ref": -1.1311021635774523, - "enthalpy_of_reaction_abs_error": 1.4587054745061323 - }, - "007861": { - "activation_energy_pred": 130.05338356416905, - "activation_energy_ref": 134.07740193480277, - "activation_energy_abs_error": 4.024018370633712, - "enthalpy_of_reaction_pred": 108.5917602677655, - "enthalpy_of_reaction_ref": 112.09215381069225, - "enthalpy_of_reaction_abs_error": 3.5003935429267585 - }, - "008015": { - "activation_energy_pred": 71.54625101009151, - "activation_energy_ref": 74.66633584391093, - "activation_energy_abs_error": 3.120084833819419, - "enthalpy_of_reaction_pred": 14.638043171726167, - "enthalpy_of_reaction_ref": 16.453321150969714, - "enthalpy_of_reaction_abs_error": 1.8152779792435467 - }, - "011904": { - "activation_energy_pred": 106.18211316104862, - "activation_energy_ref": 109.63739538463415, - "activation_energy_abs_error": 3.4552822235855274, - "enthalpy_of_reaction_pred": 80.12639631537604, - "enthalpy_of_reaction_ref": 83.2266495951626, - "enthalpy_of_reaction_abs_error": 3.100253279786557 - }, - "006349": { - "activation_energy_pred": 57.13340850255918, - "activation_energy_ref": 57.515093033900484, - "activation_energy_abs_error": 0.38168453134130687, - "enthalpy_of_reaction_pred": 33.69001936138375, - "enthalpy_of_reaction_ref": 34.0105799579469, - "enthalpy_of_reaction_abs_error": 0.32056059656315483 - }, - "009301": { - "activation_energy_pred": 83.30172568029957, - "activation_energy_ref": 84.84805633110227, - "activation_energy_abs_error": 1.5463306508027017, - "enthalpy_of_reaction_pred": 51.88623302715132, - "enthalpy_of_reaction_ref": 51.71415370030445, - "enthalpy_of_reaction_abs_error": 0.17207932684686966 - }, - "001950": { - "activation_energy_pred": 105.85557219799375, - "activation_energy_ref": 108.24632182857022, - "activation_energy_abs_error": 2.3907496305764653, - "enthalpy_of_reaction_pred": 44.691071806591935, - "enthalpy_of_reaction_ref": 44.018392162106466, - "enthalpy_of_reaction_abs_error": 0.6726796444854699 - }, - "000882": { - "activation_energy_pred": 104.67326871104888, - "activation_energy_ref": 107.13943249359727, - "activation_energy_abs_error": 2.466163782548392, - "enthalpy_of_reaction_pred": 25.25625448784558, - "enthalpy_of_reaction_ref": 22.43478434867575, - "enthalpy_of_reaction_abs_error": 2.8214701391698327 - }, - "007895": { - "activation_energy_pred": 59.7006960742292, - "activation_energy_ref": 58.84141332493164, - "activation_energy_abs_error": 0.859282749297563, - "enthalpy_of_reaction_pred": -7.273981453006854, - "enthalpy_of_reaction_ref": -6.7497285407444, - "enthalpy_of_reaction_abs_error": 0.5242529122624546 - }, - "003409": { - "activation_energy_pred": 83.95480760643841, - "activation_energy_ref": 86.71527521076496, - "activation_energy_abs_error": 2.76046760432655, - "enthalpy_of_reaction_pred": 77.62666894297581, - "enthalpy_of_reaction_ref": 79.94638535517151, - "enthalpy_of_reaction_abs_error": 2.319716412195703 - }, - "010822": { - "activation_energy_pred": 120.52739546934026, - "activation_energy_ref": 119.53118736454053, - "activation_energy_abs_error": 0.9962081047997344, - "enthalpy_of_reaction_pred": 86.972496506467, - "enthalpy_of_reaction_ref": 86.39556943660136, - "enthalpy_of_reaction_abs_error": 0.5769270698656328 - }, - "009133": { - "activation_energy_pred": 123.02712284174049, - "activation_energy_ref": 123.07824885650189, - "activation_energy_abs_error": 0.05112601476139389, - "enthalpy_of_reaction_pred": 28.08252282330068, - "enthalpy_of_reaction_ref": 27.64527305678348, - "enthalpy_of_reaction_abs_error": 0.4372497665171977 - }, - "006947": { - "activation_energy_pred": 107.82607800955884, - "activation_energy_ref": 109.99339561519446, - "activation_energy_abs_error": 2.167317605635617, - "enthalpy_of_reaction_pred": 30.154368933755904, - "enthalpy_of_reaction_ref": 30.84780010819668, - "enthalpy_of_reaction_abs_error": 0.6934311744407751 - }, - "004248": { - "activation_energy_pred": 53.259957078669686, - "activation_energy_ref": 55.8885132354917, - "activation_energy_abs_error": 2.6285561568220146, - "enthalpy_of_reaction_pred": 21.619263761327602, - "enthalpy_of_reaction_ref": 24.49507991716382, - "enthalpy_of_reaction_abs_error": 2.875816155836219 - }, - "002983": { - "activation_energy_pred": 77.22130774744437, - "activation_energy_ref": 80.3387936213694, - "activation_energy_abs_error": 3.117485873925034, - "enthalpy_of_reaction_pred": 37.45087045317632, - "enthalpy_of_reaction_ref": 38.776073601824464, - "enthalpy_of_reaction_abs_error": 1.3252031486481428 - }, - "003851": { - "activation_energy_pred": 98.13118941659923, - "activation_energy_ref": 98.26108528091572, - "activation_energy_abs_error": 0.12989586431649514, - "enthalpy_of_reaction_pred": 25.892446364130592, - "enthalpy_of_reaction_ref": 25.581062707904493, - "enthalpy_of_reaction_abs_error": 0.31138365622609854 - }, - "009557": { - "activation_energy_pred": 66.52427619887749, - "activation_energy_ref": 69.29910104806186, - "activation_energy_abs_error": 2.7748248491843697, - "enthalpy_of_reaction_pred": 57.74145029584179, - "enthalpy_of_reaction_ref": 62.64477967171115, - "enthalpy_of_reaction_abs_error": 4.903329375869362 - }, - "008485": { - "activation_energy_pred": 86.13925404899055, - "activation_energy_ref": 86.35581514411024, - "activation_energy_abs_error": 0.2165610951196868, - "enthalpy_of_reaction_pred": 67.33499858994037, - "enthalpy_of_reaction_ref": 66.39732936190558, - "enthalpy_of_reaction_abs_error": 0.9376692280347925 - }, - "010648": { - "activation_energy_pred": 77.91942980641034, - "activation_energy_ref": 78.99669303631526, - "activation_energy_abs_error": 1.0772632299049292, - "enthalpy_of_reaction_pred": 71.20845001385896, - "enthalpy_of_reaction_ref": 70.80597852397477, - "enthalpy_of_reaction_abs_error": 0.4024714898841921 - }, - "009765": { - "activation_energy_pred": 52.13395375775872, - "activation_energy_ref": 54.25303692187299, - "activation_energy_abs_error": 2.119083164114272, - "enthalpy_of_reaction_pred": -35.896985870349454, - "enthalpy_of_reaction_ref": -35.12937797894119, - "enthalpy_of_reaction_abs_error": 0.7676078914082609 - }, - "004846": { - "activation_energy_pred": 129.62550230222405, - "activation_energy_ref": 132.52498201909475, - "activation_energy_abs_error": 2.899479716870701, - "enthalpy_of_reaction_pred": 94.76443948710221, - "enthalpy_of_reaction_ref": 98.70390364032937, - "enthalpy_of_reaction_abs_error": 3.9394641532271635 - }, - "001508": { - "activation_energy_pred": 78.52747159969294, - "activation_energy_ref": 79.85044424294028, - "activation_energy_abs_error": 1.3229726432473399, - "enthalpy_of_reaction_pred": 66.10765497013927, - "enthalpy_of_reaction_ref": 68.23561629082542, - "enthalpy_of_reaction_abs_error": 2.127961320686154 - }, - "005994": { - "activation_energy_pred": 99.9890948960674, - "activation_energy_ref": 104.39728528115666, - "activation_energy_abs_error": 4.408190385089256, - "enthalpy_of_reaction_pred": 13.03911845604307, - "enthalpy_of_reaction_ref": 15.51141641268623, - "enthalpy_of_reaction_abs_error": 2.4722979566431604 - }, - "001648": { - "activation_energy_pred": 56.43528644359321, - "activation_energy_ref": 58.77865629296866, - "activation_energy_abs_error": 2.343369849375449, - "enthalpy_of_reaction_pred": 47.11197894651559, - "enthalpy_of_reaction_ref": 45.767312646319624, - "enthalpy_of_reaction_abs_error": 1.3446663001959678 - }, - "009425": { - "activation_energy_pred": 82.22076249224483, - "activation_energy_ref": 85.0678633536736, - "activation_energy_abs_error": 2.847100861428771, - "enthalpy_of_reaction_pred": 41.59456267411588, - "enthalpy_of_reaction_ref": 41.67646696345764, - "enthalpy_of_reaction_abs_error": 0.08190428934176452 - }, - "003923": { - "activation_energy_pred": 95.98052307366743, - "activation_energy_ref": 98.89264668602846, - "activation_energy_abs_error": 2.912123612361029, - "enthalpy_of_reaction_pred": 22.63266675011255, - "enthalpy_of_reaction_ref": 22.755499158083694, - "enthalpy_of_reaction_abs_error": 0.12283240797114559 - }, - "010508": { - "activation_energy_pred": 75.44222250042367, - "activation_energy_ref": 73.09193000514642, - "activation_energy_abs_error": 2.3502924952772446, - "enthalpy_of_reaction_pred": 40.89644061514991, - "enthalpy_of_reaction_ref": 42.58872451575007, - "enthalpy_of_reaction_abs_error": 1.6922839006001595 - }, - "009617": { - "activation_energy_pred": 111.0464475073386, - "activation_energy_ref": 112.9395349806291, - "activation_energy_abs_error": 1.8930874732905068, - "enthalpy_of_reaction_pred": 77.13122748176102, - "enthalpy_of_reaction_ref": 61.6688543203054, - "enthalpy_of_reaction_abs_error": 15.462373161455616 - }, - "004108": { - "activation_energy_pred": 92.51243284528027, - "activation_energy_ref": 94.0932560483634, - "activation_energy_abs_error": 1.5808232030831277, - "enthalpy_of_reaction_pred": 67.63901948658167, - "enthalpy_of_reaction_ref": 65.30529060290428, - "enthalpy_of_reaction_abs_error": 2.333728883677395 - }, - "004934": { - "activation_energy_pred": 136.39278226083843, - "activation_energy_ref": 161.8122285596619, - "activation_energy_abs_error": 25.41944629882346, - "enthalpy_of_reaction_pred": 128.22925818429212, - "enthalpy_of_reaction_ref": 98.99668367422419, - "enthalpy_of_reaction_abs_error": 29.232574510067934 - }, - "003749": { - "activation_energy_pred": 42.315204799495405, - "activation_energy_ref": 45.76982494315598, - "activation_energy_abs_error": 3.454620143660577, - "enthalpy_of_reaction_pred": -26.190837244183058, - "enthalpy_of_reaction_ref": -26.73280240231543, - "enthalpy_of_reaction_abs_error": 0.5419651581323706 - }, - "009273": { - "activation_energy_pred": 90.01270547288004, - "activation_energy_ref": 91.31558646709891, - "activation_energy_abs_error": 1.3028809942188673, - "enthalpy_of_reaction_pred": 68.70872264142963, - "enthalpy_of_reaction_ref": 67.1721521159634, - "enthalpy_of_reaction_abs_error": 1.5365705254662316 - }, - "001822": { - "activation_energy_pred": 76.42184538961737, - "activation_energy_ref": 82.06374769983813, - "activation_energy_abs_error": 5.6419023102207575, - "enthalpy_of_reaction_pred": 41.18920147858444, - "enthalpy_of_reaction_ref": 39.842384410556406, - "enthalpy_of_reaction_abs_error": 1.346817068028031 - }, - "008193": { - "activation_energy_pred": 57.786490428698016, - "activation_energy_ref": 60.67566587013425, - "activation_energy_abs_error": 2.8891754414362367, - "enthalpy_of_reaction_pred": 20.290579842665466, - "enthalpy_of_reaction_ref": 20.826112728827866, - "enthalpy_of_reaction_abs_error": 0.5355328861624002 - }, - "010950": { - "activation_energy_pred": 83.8422072743706, - "activation_energy_ref": 83.4727286186826, - "activation_energy_abs_error": 0.369478655687999, - "enthalpy_of_reaction_pred": 93.61591609977768, - "enthalpy_of_reaction_ref": 76.01937260088744, - "enthalpy_of_reaction_abs_error": 17.59654349889024 - }, - "006835": { - "activation_energy_pred": 58.98005394882057, - "activation_energy_ref": 59.64505733709666, - "activation_energy_abs_error": 0.6650033882760908, - "enthalpy_of_reaction_pred": -9.503468028415227, - "enthalpy_of_reaction_ref": -11.308801507460885, - "enthalpy_of_reaction_abs_error": 1.8053334790456574 - }, - "011882": { - "activation_energy_pred": 87.76069883108721, - "activation_energy_ref": 87.72887146056746, - "activation_energy_abs_error": 0.03182737051974982, - "enthalpy_of_reaction_pred": 96.38588426919887, - "enthalpy_of_reaction_ref": 45.65062983662938, - "enthalpy_of_reaction_abs_error": 50.73525443256949 - }, - "009041": { - "activation_energy_pred": 114.35689727080171, - "activation_energy_ref": 115.15182977882796, - "activation_energy_abs_error": 0.7949325080262497, - "enthalpy_of_reaction_pred": 109.08720172898029, - "enthalpy_of_reaction_ref": 101.11278993324959, - "enthalpy_of_reaction_abs_error": 7.974411795730703 - }, - "006009": { - "activation_energy_pred": 65.21811234662891, - "activation_energy_ref": 65.71833878444158, - "activation_energy_abs_error": 0.5002264378126711, - "enthalpy_of_reaction_pred": 7.746902847808087, - "enthalpy_of_reaction_ref": 7.542338050203398, - "enthalpy_of_reaction_abs_error": 0.20456479760468937 - }, - "008355": { - "activation_energy_pred": 120.34723493800266, - "activation_energy_ref": 111.78362711740192, - "activation_energy_abs_error": 8.563607820600737, - "enthalpy_of_reaction_pred": 36.50502766363206, - "enthalpy_of_reaction_ref": 34.79831516224658, - "enthalpy_of_reaction_abs_error": 1.706712501385482 - }, - "009287": { - "activation_energy_pred": 80.01379598327912, - "activation_energy_ref": 78.73972929664887, - "activation_energy_abs_error": 1.274066686630249, - "enthalpy_of_reaction_pred": 2.409647106716875, - "enthalpy_of_reaction_ref": 2.666884921171004, - "enthalpy_of_reaction_abs_error": 0.25723781445412897 - }, - "011278": { - "activation_energy_pred": 77.35642814595485, - "activation_energy_ref": 73.63364071640535, - "activation_energy_abs_error": 3.7227874295494985, - "enthalpy_of_reaction_pred": 29.86160807032138, - "enthalpy_of_reaction_ref": 31.660751089511905, - "enthalpy_of_reaction_abs_error": 1.7991430191905238 - }, - "000904": { - "activation_energy_pred": 82.90762451800401, - "activation_energy_ref": 84.83134713492473, - "activation_energy_abs_error": 1.9237226169207133, - "enthalpy_of_reaction_pred": 63.393986966781085, - "enthalpy_of_reaction_ref": 63.982315752946306, - "enthalpy_of_reaction_abs_error": 0.5883287861652207 - }, - "004598": { - "activation_energy_pred": 86.09421391616343, - "activation_energy_ref": 87.16782894008793, - "activation_energy_abs_error": 1.0736150239245035, - "enthalpy_of_reaction_pred": 7.386581785103772, - "enthalpy_of_reaction_ref": 9.814399986120407, - "enthalpy_of_reaction_abs_error": 2.4278182010166347 - }, - "000138": { - "activation_energy_pred": 65.33071267872583, - "activation_energy_ref": 67.43896248296369, - "activation_energy_abs_error": 2.1082498042378575, - "enthalpy_of_reaction_pred": 28.150083022541367, - "enthalpy_of_reaction_ref": 18.834016644541407, - "enthalpy_of_reaction_abs_error": 9.31606637799996 - }, - "005678": { - "activation_energy_pred": 65.75859394064173, - "activation_energy_ref": 68.22404878161615, - "activation_energy_abs_error": 2.4654548409744166, - "enthalpy_of_reaction_pred": 6.508299194800202, - "enthalpy_of_reaction_ref": 8.082102352782385, - "enthalpy_of_reaction_abs_error": 1.5738031579821836 - }, - "008167": { - "activation_energy_pred": 79.90119565121131, - "activation_energy_ref": 79.48235460353317, - "activation_energy_abs_error": 0.4188410476781428, - "enthalpy_of_reaction_pred": -6.823580124648288, - "enthalpy_of_reaction_ref": -10.086818405106897, - "enthalpy_of_reaction_abs_error": 3.2632382804586086 - }, - "007913": { - "activation_energy_pred": 93.45827563485363, - "activation_energy_ref": 94.33480219458579, - "activation_energy_abs_error": 0.8765265597321559, - "enthalpy_of_reaction_pred": 58.14681149137323, - "enthalpy_of_reaction_ref": 58.44317775501986, - "enthalpy_of_reaction_abs_error": 0.29636626364663243 - }, - "011876": { - "activation_energy_pred": 99.5612136341515, - "activation_energy_ref": 100.93113818354323, - "activation_energy_abs_error": 1.369924549391726, - "enthalpy_of_reaction_pred": 32.87929697034997, - "enthalpy_of_reaction_ref": 33.47119874993223, - "enthalpy_of_reaction_abs_error": 0.5919017795822583 - }, - "010198": { - "activation_energy_pred": 111.5418889685534, - "activation_energy_ref": 117.71169007653953, - "activation_energy_abs_error": 6.169801107986132, - "enthalpy_of_reaction_pred": 72.7848546630994, - "enthalpy_of_reaction_ref": 69.36965450836578, - "enthalpy_of_reaction_abs_error": 3.4152001547336113 - }, - "009889": { - "activation_energy_pred": 103.99766671849648, - "activation_energy_ref": 114.4396681105136, - "activation_energy_abs_error": 10.442001392017119, - "enthalpy_of_reaction_pred": 100.88989755281364, - "enthalpy_of_reaction_ref": 100.08614236535504, - "enthalpy_of_reaction_abs_error": 0.8037551874585915 - }, - "002039": { - "activation_energy_pred": 102.8153632315516, - "activation_energy_ref": 108.87554281170014, - "activation_energy_abs_error": 6.060179580148542, - "enthalpy_of_reaction_pred": 30.514689996431116, - "enthalpy_of_reaction_ref": 33.01418248718255, - "enthalpy_of_reaction_abs_error": 2.499492490751436 - }, - "008503": { - "activation_energy_pred": 72.51461386607843, - "activation_energy_ref": 74.58907562535023, - "activation_energy_abs_error": 2.0744617592717987, - "enthalpy_of_reaction_pred": 20.988701901602326, - "enthalpy_of_reaction_ref": 20.627657468314283, - "enthalpy_of_reaction_abs_error": 0.36104443328804336 - }, - "006499": { - "activation_energy_pred": 46.32377662189538, - "activation_energy_ref": 46.693002477666596, - "activation_energy_abs_error": 0.36922585577121936, - "enthalpy_of_reaction_pred": 14.750643503823085, - "enthalpy_of_reaction_ref": 16.317427076748572, - "enthalpy_of_reaction_abs_error": 1.5667835729254875 - }, - "002805": { - "activation_energy_pred": 58.84493355031009, - "activation_energy_ref": 57.17351861807401, - "activation_energy_abs_error": 1.6714149322360754, - "enthalpy_of_reaction_pred": 1.3061638522194698, - "enthalpy_of_reaction_ref": 2.3781710857874714, - "enthalpy_of_reaction_abs_error": 1.0720072335680015 - }, - "008731": { - "activation_energy_pred": 87.51297810047981, - "activation_energy_ref": 88.01831941926503, - "activation_energy_abs_error": 0.5053413187852129, - "enthalpy_of_reaction_pred": 13.939921112760203, - "enthalpy_of_reaction_ref": 10.304525341809494, - "enthalpy_of_reaction_abs_error": 3.6353957709507085 - }, - "007779": { - "activation_energy_pred": 124.94132848727168, - "activation_energy_ref": 127.39454124038457, - "activation_energy_abs_error": 2.4532127531128936, - "enthalpy_of_reaction_pred": 54.22831993462751, - "enthalpy_of_reaction_ref": 56.22071416612016, - "enthalpy_of_reaction_abs_error": 1.9923942314926535 - }, - "005812": { - "activation_energy_pred": 61.491041354456684, - "activation_energy_ref": 63.13528460782254, - "activation_energy_abs_error": 1.6442432533658575, - "enthalpy_of_reaction_pred": 12.453596729174023, - "enthalpy_of_reaction_ref": 11.682622316177003, - "enthalpy_of_reaction_abs_error": 0.7709744129970204 - }, - "003544": { - "activation_energy_pred": 75.22828186946572, - "activation_energy_ref": 74.81141740953899, - "activation_energy_abs_error": 0.41686445992672816, - "enthalpy_of_reaction_pred": 4.537793383235112, - "enthalpy_of_reaction_ref": 4.9008445459767245, - "enthalpy_of_reaction_abs_error": 0.36305116274161264 - }, - "002496": { - "activation_energy_pred": 69.20416410261532, - "activation_energy_ref": 73.61330840623123, - "activation_energy_abs_error": 4.4091443036159035, - "enthalpy_of_reaction_pred": 12.003195400786353, - "enthalpy_of_reaction_ref": 7.014348209515447, - "enthalpy_of_reaction_abs_error": 4.9888471912709065 - }, - "010153": { - "activation_energy_pred": 74.7441004414577, - "activation_energy_ref": 92.52352822970715, - "activation_energy_abs_error": 17.77942778824945, - "enthalpy_of_reaction_pred": -23.24070854342426, - "enthalpy_of_reaction_ref": -22.302581724332413, - "enthalpy_of_reaction_abs_error": 0.938126819091849 - }, - "008990": { - "activation_energy_pred": 55.89480484955129, - "activation_energy_ref": 55.84904766007094, - "activation_energy_abs_error": 0.04575718948035501, - "enthalpy_of_reaction_pred": 21.68682396056829, - "enthalpy_of_reaction_ref": 20.843514130625408, - "enthalpy_of_reaction_abs_error": 0.8433098299428821 - }, - "006036": { - "activation_energy_pred": 125.61693047982408, - "activation_energy_ref": 129.1913196114183, - "activation_energy_abs_error": 3.5743891315942165, - "enthalpy_of_reaction_pred": 92.5574729781365, - "enthalpy_of_reaction_ref": 96.49696909060003, - "enthalpy_of_reaction_abs_error": 3.93949611246353 - }, - "009842": { - "activation_energy_pred": 40.19831855618395, - "activation_energy_ref": 38.295818405080354, - "activation_energy_abs_error": 1.9025001511035953, - "enthalpy_of_reaction_pred": -26.033196779259015, - "enthalpy_of_reaction_ref": -23.826109975314466, - "enthalpy_of_reaction_abs_error": 2.2070868039445486 - }, - "011081": { - "activation_energy_pred": 89.04434261692222, - "activation_energy_ref": 91.67462221192545, - "activation_energy_abs_error": 2.6302795950032305, - "enthalpy_of_reaction_pred": 14.570482972485479, - "enthalpy_of_reaction_ref": 15.080411734466907, - "enthalpy_of_reaction_abs_error": 0.5099287619814277 - }, - "004761": { - "activation_energy_pred": 47.81010100551066, - "activation_energy_ref": 48.40714676459902, - "activation_energy_abs_error": 0.5970457590883598, - "enthalpy_of_reaction_pred": 7.746902847808087, - "enthalpy_of_reaction_ref": 7.445758823625511, - "enthalpy_of_reaction_abs_error": 0.3011440241825767 - }, - "001213": { - "activation_energy_pred": 77.68296910900972, - "activation_energy_ref": 78.52828233150649, - "activation_energy_abs_error": 0.8453132224967703, - "enthalpy_of_reaction_pred": 17.90345280233305, - "enthalpy_of_reaction_ref": 17.33668728961493, - "enthalpy_of_reaction_abs_error": 0.5667655127181206 - }, - "005481": { - "activation_energy_pred": 89.59608424417092, - "activation_energy_ref": 93.29339196486399, - "activation_energy_abs_error": 3.697307720693061, - "enthalpy_of_reaction_pred": -14.142601710511371, - "enthalpy_of_reaction_ref": -8.897616710222792, - "enthalpy_of_reaction_abs_error": 5.24498500028858 - }, - "004553": { - "activation_energy_pred": 87.26525736990152, - "activation_energy_ref": 87.15782041536295, - "activation_energy_abs_error": 0.10743695453857072, - "enthalpy_of_reaction_pred": 74.76662050790037, - "enthalpy_of_reaction_ref": 70.4880201126507, - "enthalpy_of_reaction_abs_error": 4.2786003952496685 - }, - "001021": { - "activation_energy_pred": 67.32373855673359, - "activation_energy_ref": 73.07898379486869, - "activation_energy_abs_error": 5.755245238135103, - "enthalpy_of_reaction_pred": 34.59082201810088, - "enthalpy_of_reaction_ref": 42.43476632691454, - "enthalpy_of_reaction_abs_error": 7.843944308813661 - }, - "003776": { - "activation_energy_pred": 85.11459102696972, - "activation_energy_ref": 87.7287450801814, - "activation_energy_abs_error": 2.614154053211678, - "enthalpy_of_reaction_pred": 19.299696920264978, - "enthalpy_of_reaction_ref": 18.63205831256346, - "enthalpy_of_reaction_abs_error": 0.6676386077015195 - }, - "010361": { - "activation_energy_pred": 113.88397587602958, - "activation_energy_ref": 121.39634399715578, - "activation_energy_abs_error": 7.512368121126201, - "enthalpy_of_reaction_pred": 25.74043591582449, - "enthalpy_of_reaction_ref": 25.406192013644613, - "enthalpy_of_reaction_abs_error": 0.3342439021798782 - }, - "006204": { - "activation_energy_pred": 89.40466367962654, - "activation_energy_ref": 96.79838992963778, - "activation_energy_abs_error": 7.393726250011241, - "enthalpy_of_reaction_pred": 22.89164751395583, - "enthalpy_of_reaction_ref": 24.458321166515816, - "enthalpy_of_reaction_abs_error": 1.5666736525599845 - }, - "004137": { - "activation_energy_pred": 98.07488925053622, - "activation_energy_ref": 101.92346650653053, - "activation_energy_abs_error": 3.8485772559943143, - "enthalpy_of_reaction_pred": 29.65892747254111, - "enthalpy_of_reaction_ref": 29.31233505863929, - "enthalpy_of_reaction_abs_error": 0.34659241390181705 - }, - "000597": { - "activation_energy_pred": 57.35860916675301, - "activation_energy_ref": 59.71271954764961, - "activation_energy_abs_error": 2.3541103808966, - "enthalpy_of_reaction_pred": 9.008026567229535, - "enthalpy_of_reaction_ref": 11.042227335012285, - "enthalpy_of_reaction_abs_error": 2.0342007677827496 - }, - "001445": { - "activation_energy_pred": 93.99875722889556, - "activation_energy_ref": 96.80204674092238, - "activation_energy_abs_error": 2.803289512026822, - "enthalpy_of_reaction_pred": 85.48617212288082, - "enthalpy_of_reaction_ref": 81.35025288769975, - "enthalpy_of_reaction_abs_error": 4.135919235181063 - }, - "009628": { - "activation_energy_pred": 69.27172430188511, - "activation_energy_ref": 72.71022836794145, - "activation_energy_abs_error": 3.438504066056339, - "enthalpy_of_reaction_pred": -9.683628559752833, - "enthalpy_of_reaction_ref": -8.119419147551525, - "enthalpy_of_reaction_abs_error": 1.5642094122013077 - }, - "003312": { - "activation_energy_pred": 88.68402155424701, - "activation_energy_ref": 89.86036324733868, - "activation_energy_abs_error": 1.176341693091672, - "enthalpy_of_reaction_pred": 11.913115135161206, - "enthalpy_of_reaction_ref": 10.105117333703674, - "enthalpy_of_reaction_abs_error": 1.8079978014575318 - }, - "006660": { - "activation_energy_pred": 91.18374892661814, - "activation_energy_ref": 92.21059391004383, - "activation_energy_abs_error": 1.0268449834256899, - "enthalpy_of_reaction_pred": 90.48562686765217, - "enthalpy_of_reaction_ref": 91.99472287777462, - "enthalpy_of_reaction_abs_error": 1.5090960101224482 - }, - "010705": { - "activation_energy_pred": 83.70708687583101, - "activation_energy_ref": 82.98355996390455, - "activation_energy_abs_error": 0.7235269119264558, - "enthalpy_of_reaction_pred": 33.23961803299608, - "enthalpy_of_reaction_ref": 34.49607178376755, - "enthalpy_of_reaction_abs_error": 1.2564537507714704 - }, - "003120": { - "activation_energy_pred": 91.3864295243693, - "activation_energy_ref": 92.2937353354937, - "activation_energy_abs_error": 0.9073058111243881, - "enthalpy_of_reaction_pred": 69.92480622799485, - "enthalpy_of_reaction_ref": 49.35188859858317, - "enthalpy_of_reaction_abs_error": 20.572917629411677 - }, - "006452": { - "activation_energy_pred": 60.10605726973154, - "activation_energy_ref": 61.31798498349963, - "activation_energy_abs_error": 1.211927713768091, - "enthalpy_of_reaction_pred": 9.886309157504002, - "enthalpy_of_reaction_ref": 10.726875786174787, - "enthalpy_of_reaction_abs_error": 0.8405666286707856 - }, - "010537": { - "activation_energy_pred": 81.04971903850674, - "activation_energy_ref": 84.46446193719748, - "activation_energy_abs_error": 3.414742898690747, - "enthalpy_of_reaction_pred": 49.11626485773013, - "enthalpy_of_reaction_ref": 50.38236679788679, - "enthalpy_of_reaction_abs_error": 1.2661019401566591 - }, - "007580": { - "activation_energy_pred": 100.88989755281364, - "activation_energy_ref": 103.94651399250142, - "activation_energy_abs_error": 3.0566164396877866, - "enthalpy_of_reaction_pred": 89.74246467588819, - "enthalpy_of_reaction_ref": 90.67835626710439, - "enthalpy_of_reaction_abs_error": 0.9358915912162047 - }, - "004305": { - "activation_energy_pred": 110.34832544840174, - "activation_energy_ref": 113.06865647083032, - "activation_energy_abs_error": 2.7203310224285815, - "enthalpy_of_reaction_pred": 83.68456680944655, - "enthalpy_of_reaction_ref": 85.33988970471546, - "enthalpy_of_reaction_abs_error": 1.6553228952689096 - }, - "001677": { - "activation_energy_pred": 67.33499858991127, - "activation_energy_ref": 80.67071913808468, - "activation_energy_abs_error": 13.335720548173413, - "enthalpy_of_reaction_pred": -2.5898076380835846, - "enthalpy_of_reaction_ref": -1.8252641625877004, - "enthalpy_of_reaction_abs_error": 0.7645434754958842 - }, - "005011": { - "activation_energy_pred": 100.47327632407541, - "activation_energy_ref": 101.026438294939, - "activation_energy_abs_error": 0.5531619708635844, - "enthalpy_of_reaction_pred": 40.19831855621305, - "enthalpy_of_reaction_ref": 31.25572185125202, - "enthalpy_of_reaction_abs_error": 8.942596704961034 - }, - "000563": { - "activation_energy_pred": 68.50604204367846, - "activation_energy_ref": 69.95894016255625, - "activation_energy_abs_error": 1.4528981188777834, - "enthalpy_of_reaction_pred": 62.58326457574731, - "enthalpy_of_reaction_ref": 61.18096565929591, - "enthalpy_of_reaction_abs_error": 1.4022989164514001 - }, - "002234": { - "activation_energy_pred": 70.27386725746328, - "activation_energy_ref": 73.47725864688982, - "activation_energy_abs_error": 3.2033913894265424, - "enthalpy_of_reaction_pred": 32.09109464570065, - "enthalpy_of_reaction_ref": 22.236237220815383, - "enthalpy_of_reaction_abs_error": 9.854857424885267 - }, - "011623": { - "activation_energy_pred": 105.84431216475787, - "activation_energy_ref": 108.77133018360473, - "activation_energy_abs_error": 2.9270180188468657, - "enthalpy_of_reaction_pred": 81.3199598355277, - "enthalpy_of_reaction_ref": 67.99420167054632, - "enthalpy_of_reaction_abs_error": 13.32575816498138 - }, - "006694": { - "activation_energy_pred": 99.15585243862006, - "activation_energy_ref": 102.2095597370062, - "activation_energy_abs_error": 3.0537072983861435, - "enthalpy_of_reaction_pred": 13.759760581422597, - "enthalpy_of_reaction_ref": 13.59264650210389, - "enthalpy_of_reaction_abs_error": 0.1671140793187078 - }, - "007746": { - "activation_energy_pred": 80.8920785736118, - "activation_energy_ref": 83.09643843476078, - "activation_energy_abs_error": 2.204359861148987, - "enthalpy_of_reaction_pred": 61.65994185258751, - "enthalpy_of_reaction_ref": 62.14294762525242, - "enthalpy_of_reaction_abs_error": 0.4830057726649102 - }, - "002006": { - "activation_energy_pred": 81.02719897209317, - "activation_energy_ref": 82.16016791557195, - "activation_energy_abs_error": 1.1329689434787724, - "enthalpy_of_reaction_pred": 15.110964566498296, - "enthalpy_of_reaction_ref": 16.74426904550637, - "enthalpy_of_reaction_abs_error": 1.6333044790080748 - }, - "011411": { - "activation_energy_pred": 153.29409210759331, - "activation_energy_ref": 171.38414916745387, - "activation_energy_abs_error": 18.090057059860555, - "enthalpy_of_reaction_pred": 46.48141708684852, - "enthalpy_of_reaction_ref": 48.751703419024125, - "enthalpy_of_reaction_abs_error": 2.2702863321756013 - }, - "007574": { - "activation_energy_pred": 74.45133957802318, - "activation_energy_ref": 75.39709507263615, - "activation_energy_abs_error": 0.9457554946129676, - "enthalpy_of_reaction_pred": 3.0627290328557137, - "enthalpy_of_reaction_ref": 2.009838098223554, - "enthalpy_of_reaction_abs_error": 1.0528909346321598 - }, - "005223": { - "activation_energy_pred": 86.57839534414234, - "activation_energy_ref": 87.09362713978044, - "activation_energy_abs_error": 0.5152317956381012, - "enthalpy_of_reaction_pred": 63.562887464882806, - "enthalpy_of_reaction_ref": 52.419548557692906, - "enthalpy_of_reaction_abs_error": 11.1433389071899 - }, - "000751": { - "activation_energy_pred": 68.6073823425395, - "activation_energy_ref": 71.51720614451915, - "activation_energy_abs_error": 2.9098238019796554, - "enthalpy_of_reaction_pred": 13.680940348946024, - "enthalpy_of_reaction_ref": 15.278460431582062, - "enthalpy_of_reaction_abs_error": 1.5975200826360378 - }, - "001683": { - "activation_energy_pred": 62.11034318091697, - "activation_energy_ref": 66.9194991151453, - "activation_energy_abs_error": 4.809155934228329, - "enthalpy_of_reaction_pred": 38.19403264496941, - "enthalpy_of_reaction_ref": 38.9861249231908, - "enthalpy_of_reaction_abs_error": 0.7920922782213893 - }, - "008158": { - "activation_energy_pred": 60.286217801098246, - "activation_energy_ref": 67.90955754820607, - "activation_energy_abs_error": 7.623339747107821, - "enthalpy_of_reaction_pred": -26.843919170292793, - "enthalpy_of_reaction_ref": -27.392659212608123, - "enthalpy_of_reaction_abs_error": 0.5487400423153304 - }, - "002462": { - "activation_energy_pred": 109.59390322337276, - "activation_energy_ref": 111.5825931695581, - "activation_energy_abs_error": 1.9886899461853318, - "enthalpy_of_reaction_pred": 24.10773110052105, - "enthalpy_of_reaction_ref": 27.412223451246973, - "enthalpy_of_reaction_abs_error": 3.3044923507259227 - }, - "011849": { - "activation_energy_pred": 113.34349428198766, - "activation_energy_ref": 114.34119330332032, - "activation_energy_abs_error": 0.9976990213326644, - "enthalpy_of_reaction_pred": 28.600484350899933, - "enthalpy_of_reaction_ref": 25.414273707807297, - "enthalpy_of_reaction_abs_error": 3.186210643092636 - }, - "008964": { - "activation_energy_pred": 126.67537360146525, - "activation_energy_ref": 133.6446929409285, - "activation_energy_abs_error": 6.969319339463254, - "enthalpy_of_reaction_pred": 1.0584431216411758, - "enthalpy_of_reaction_ref": 1.4746061082114466, - "enthalpy_of_reaction_abs_error": 0.41616298657027073 - }, - "007110": { - "activation_energy_pred": 118.09522829618072, - "activation_energy_ref": 120.76714842810179, - "activation_energy_abs_error": 2.6719201319210697, - "enthalpy_of_reaction_pred": 24.23159146582475, - "enthalpy_of_reaction_ref": 23.903884375176858, - "enthalpy_of_reaction_abs_error": 0.32770709064789116 - }, - "011075": { - "activation_energy_pred": 70.84812895115465, - "activation_energy_ref": 71.16286981801386, - "activation_energy_abs_error": 0.31474086685921066, - "enthalpy_of_reaction_pred": 64.70015081902966, - "enthalpy_of_reaction_ref": 63.42163386216271, - "enthalpy_of_reaction_abs_error": 1.2785169568669517 - }, - "005647": { - "activation_energy_pred": 71.83901187352603, - "activation_energy_ref": 77.47260768245906, - "activation_energy_abs_error": 5.633595808933023, - "enthalpy_of_reaction_pred": -5.821437169070123, - "enthalpy_of_reaction_ref": -5.120224611076992, - "enthalpy_of_reaction_abs_error": 0.7012125579931308 - }, - "004795": { - "activation_energy_pred": 96.70116519904695, - "activation_energy_ref": 98.9483562221285, - "activation_energy_abs_error": 2.247191023081541, - "enthalpy_of_reaction_pred": 71.67011137539521, - "enthalpy_of_reaction_ref": 76.25936810852727, - "enthalpy_of_reaction_abs_error": 4.589256733132061 - }, - "000335": { - "activation_energy_pred": 69.19290406940854, - "activation_energy_ref": 71.19036954117473, - "activation_energy_abs_error": 1.9974654717661906, - "enthalpy_of_reaction_pred": 67.67279958620202, - "enthalpy_of_reaction_ref": 68.94340315149748, - "enthalpy_of_reaction_abs_error": 1.2706035652954597 - }, - "005475": { - "activation_energy_pred": 72.7848546630994, - "activation_energy_ref": 74.27460058164434, - "activation_energy_abs_error": 1.4897459185449407, - "enthalpy_of_reaction_pred": 54.54360086447559, - "enthalpy_of_reaction_ref": 53.22389475291129, - "enthalpy_of_reaction_abs_error": 1.319706111564301 - }, - "000107": { - "activation_energy_pred": 67.188618158194, - "activation_energy_ref": 67.57354380743345, - "activation_energy_abs_error": 0.38492564923944883, - "enthalpy_of_reaction_pred": 22.42998615236138, - "enthalpy_of_reaction_ref": 13.5568071155285, - "enthalpy_of_reaction_abs_error": 8.87317903683288 - }, - "003782": { - "activation_energy_pred": 57.200968701799866, - "activation_energy_ref": 60.16161119451863, - "activation_energy_abs_error": 2.960642492718762, - "enthalpy_of_reaction_pred": 48.17042206815677, - "enthalpy_of_reaction_ref": 45.64722095432808, - "enthalpy_of_reaction_abs_error": 2.5232011138286907 - }, - "002650": { - "activation_energy_pred": 89.84380497474922, - "activation_energy_ref": 90.75919322686968, - "activation_energy_abs_error": 0.915388252120465, - "enthalpy_of_reaction_pred": 80.62183777656173, - "enthalpy_of_reaction_ref": 78.17125524446601, - "enthalpy_of_reaction_abs_error": 2.450582532095723 - }, - "007322": { - "activation_energy_pred": 81.90548156239674, - "activation_energy_ref": 81.69238082959782, - "activation_energy_abs_error": 0.21310073279892094, - "enthalpy_of_reaction_pred": 74.92426097282441, - "enthalpy_of_reaction_ref": 72.63178058766061, - "enthalpy_of_reaction_abs_error": 2.292480385163799 - }, - "010395": { - "activation_energy_pred": 118.46680939206271, - "activation_energy_ref": 136.20939585461747, - "activation_energy_abs_error": 17.742586462554755, - "enthalpy_of_reaction_pred": 46.60527745212312, - "enthalpy_of_reaction_ref": 43.204243704502005, - "enthalpy_of_reaction_abs_error": 3.4010337476211134 - }, - "011247": { - "activation_energy_pred": 80.84703844075557, - "activation_energy_ref": 81.38341004788526, - "activation_energy_abs_error": 0.5363716071296949, - "enthalpy_of_reaction_pred": 60.286217801098246, - "enthalpy_of_reaction_ref": 58.41889169596834, - "enthalpy_of_reaction_abs_error": 1.867326105129905 - }, - "008736": { - "activation_energy_pred": 130.90914608802996, - "activation_energy_ref": 129.9026040842291, - "activation_energy_abs_error": 1.0065420038008597, - "enthalpy_of_reaction_pred": 96.1832036714186, - "enthalpy_of_reaction_ref": 94.13564280574792, - "enthalpy_of_reaction_abs_error": 2.0475608656706754 - }, - "005029": { - "activation_energy_pred": 101.56549954535149, - "activation_energy_ref": 104.19766818692733, - "activation_energy_abs_error": 2.632168641575845, - "enthalpy_of_reaction_pred": 91.74675058708817, - "enthalpy_of_reaction_ref": 91.61748069924943, - "enthalpy_of_reaction_abs_error": 0.1292698878387455 - }, - "001489": { - "activation_energy_pred": 112.48773175809765, - "activation_energy_ref": 115.44584500227938, - "activation_energy_abs_error": 2.9581132441817317, - "enthalpy_of_reaction_pred": 12.63375726051163, - "enthalpy_of_reaction_ref": 10.583359542884864, - "enthalpy_of_reaction_abs_error": 2.0503977176267654 - }, - "005815": { - "activation_energy_pred": 111.13652777299285, - "activation_energy_ref": 114.28546600879054, - "activation_energy_abs_error": 3.1489382357976865, - "enthalpy_of_reaction_pred": 59.4529753436218, - "enthalpy_of_reaction_ref": 59.839301381638506, - "enthalpy_of_reaction_abs_error": 0.38632603801670484 - }, - "000769": { - "activation_energy_pred": 90.86846799677005, - "activation_energy_ref": 95.5749639319838, - "activation_energy_abs_error": 4.706495935213752, - "enthalpy_of_reaction_pred": 16.732409348594956, - "enthalpy_of_reaction_ref": 18.50365965042147, - "enthalpy_of_reaction_abs_error": 1.7712503018265124 - }, - "008504": { - "activation_energy_pred": 88.7515817534877, - "activation_energy_ref": 87.37700927839614, - "activation_energy_abs_error": 1.3745724750915542, - "enthalpy_of_reaction_pred": 57.583809830917744, - "enthalpy_of_reaction_ref": 55.36804334257613, - "enthalpy_of_reaction_abs_error": 2.2157664883416146 - }, - "002802": { - "activation_energy_pred": 97.12904646099196, - "activation_energy_ref": 100.68254824372707, - "activation_energy_abs_error": 3.553501782735111, - "enthalpy_of_reaction_pred": 7.071300855255686, - "enthalpy_of_reaction_ref": 7.0608043657266535, - "enthalpy_of_reaction_abs_error": 0.01049648952903226 - }, - "011429": { - "activation_energy_pred": 62.02026291526272, - "activation_energy_ref": 64.03454242326552, - "activation_energy_abs_error": 2.014279508002801, - "enthalpy_of_reaction_pred": 14.165121776954038, - "enthalpy_of_reaction_ref": 13.270930689614033, - "enthalpy_of_reaction_abs_error": 0.8941910873400047 - }, - "007914": { - "activation_energy_pred": 92.60251311096363, - "activation_energy_ref": 95.36985512604588, - "activation_energy_abs_error": 2.7673420150822494, - "enthalpy_of_reaction_pred": 2.0943661768978927, - "enthalpy_of_reaction_ref": 3.2745781885751057, - "enthalpy_of_reaction_abs_error": 1.180212011677213 - }, - "003588": { - "activation_energy_pred": 94.34781825836399, - "activation_energy_ref": 93.95564812028897, - "activation_energy_abs_error": 0.39217013807501644, - "enthalpy_of_reaction_pred": 75.08190143771935, - "enthalpy_of_reaction_ref": 74.79227303742664, - "enthalpy_of_reaction_abs_error": 0.2896284002927132 - }, - "008160": { - "activation_energy_pred": 73.8883379175968, - "activation_energy_ref": 79.23037008859683, - "activation_energy_abs_error": 5.342032171000028, - "enthalpy_of_reaction_pred": -32.36133544272161, - "enthalpy_of_reaction_ref": -32.77997512673028, - "enthalpy_of_reaction_abs_error": 0.41863968400866725 - }, - "011871": { - "activation_energy_pred": 67.76287985188537, - "activation_energy_ref": 67.52116364825633, - "activation_energy_abs_error": 0.24171620362903923, - "enthalpy_of_reaction_pred": -20.740981170994928, - "enthalpy_of_reaction_ref": -21.290872520883568, - "enthalpy_of_reaction_abs_error": 0.5498913498886395 - }, - "007128": { - "activation_energy_pred": 94.04379736169358, - "activation_energy_ref": 94.2210787195072, - "activation_energy_abs_error": 0.17728135781362653, - "enthalpy_of_reaction_pred": 78.00951007206459, - "enthalpy_of_reaction_ref": 77.7700117706845, - "enthalpy_of_reaction_abs_error": 0.2394983013800811 - }, - "008352": { - "activation_energy_pred": 84.40520893482608, - "activation_energy_ref": 79.56666162787587, - "activation_energy_abs_error": 4.838547306950204, - "enthalpy_of_reaction_pred": 60.421338199608726, - "enthalpy_of_reaction_ref": 58.365058852446964, - "enthalpy_of_reaction_abs_error": 2.0562793471617624 - }, - "002668": { - "activation_energy_pred": 78.8652725959546, - "activation_energy_ref": 85.3981238368433, - "activation_energy_abs_error": 6.532851240888704, - "enthalpy_of_reaction_pred": 24.096471067285165, - "enthalpy_of_reaction_ref": 26.59799266443588, - "enthalpy_of_reaction_abs_error": 2.501521597150713 - }, - "009280": { - "activation_energy_pred": 81.22987956984434, - "activation_energy_ref": 81.89439306466375, - "activation_energy_abs_error": 0.6645134948194027, - "enthalpy_of_reaction_pred": 17.63321200531209, - "enthalpy_of_reaction_ref": 17.97065318544628, - "enthalpy_of_reaction_abs_error": 0.3374411801341921 - }, - "000903": { - "activation_energy_pred": 93.58213600015733, - "activation_energy_ref": 95.87795869025285, - "activation_energy_abs_error": 2.2958226900955196, - "enthalpy_of_reaction_pred": 72.72855449705094, - "enthalpy_of_reaction_ref": 71.79919038031949, - "enthalpy_of_reaction_abs_error": 0.929364116731449 - }, - "004759": { - "activation_energy_pred": 56.05244531450444, - "activation_energy_ref": 58.723470413533505, - "activation_energy_abs_error": 2.671025099029066, - "enthalpy_of_reaction_pred": 16.878789780312218, - "enthalpy_of_reaction_ref": 11.744703645963455, - "enthalpy_of_reaction_abs_error": 5.134086134348763 - }, - "010957": { - "activation_energy_pred": 158.85654851284926, - "activation_energy_ref": 164.84235862176865, - "activation_energy_abs_error": 5.985810108919395, - "enthalpy_of_reaction_pred": 96.83628559755743, - "enthalpy_of_reaction_ref": 83.96450193968485, - "enthalpy_of_reaction_abs_error": 12.871783657872584 - }, - "008194": { - "activation_energy_pred": 90.44058673482505, - "activation_energy_ref": 99.83919806906488, - "activation_energy_abs_error": 9.398611334239831, - "enthalpy_of_reaction_pred": 79.27063379148603, - "enthalpy_of_reaction_ref": 81.04769355829922, - "enthalpy_of_reaction_abs_error": 1.7770597668131813 - }, - "009046": { - "activation_energy_pred": 80.824518374342, - "activation_energy_ref": 87.26326509547653, - "activation_energy_abs_error": 6.438746721134521, - "enthalpy_of_reaction_pred": 28.03748269044445, - "enthalpy_of_reaction_ref": 29.364550873055123, - "enthalpy_of_reaction_abs_error": 1.3270681826106738 - }, - "011885": { - "activation_energy_pred": 115.59550092378049, - "activation_energy_ref": 117.90515117757604, - "activation_energy_abs_error": 2.309650253795553, - "enthalpy_of_reaction_pred": 94.53923882293748, - "enthalpy_of_reaction_ref": 94.48472863517236, - "enthalpy_of_reaction_abs_error": 0.054510187765117735 - }, - "006832": { - "activation_energy_pred": 66.95215746082249, - "activation_energy_ref": 70.30305756043526, - "activation_energy_abs_error": 3.3509000996127725, - "enthalpy_of_reaction_pred": 57.854050627938705, - "enthalpy_of_reaction_ref": 62.17267651302973, - "enthalpy_of_reaction_abs_error": 4.3186258850910235 - }, - "009274": { - "activation_energy_pred": 125.70701074547833, - "activation_energy_ref": 128.07422659633448, - "activation_energy_abs_error": 2.367215850856155, - "enthalpy_of_reaction_pred": 89.51726401169435, - "enthalpy_of_reaction_ref": 90.46876848692773, - "enthalpy_of_reaction_abs_error": 0.9515044752333779 - }, - "010359": { - "activation_energy_pred": 103.74994598791818, - "activation_energy_ref": 101.42246296082158, - "activation_energy_abs_error": 2.327483027096605, - "enthalpy_of_reaction_pred": 38.464273442019476, - "enthalpy_of_reaction_ref": 33.38541714119492, - "enthalpy_of_reaction_abs_error": 5.078856300824555 - }, - "001825": { - "activation_energy_pred": 84.13496813777601, - "activation_energy_ref": 88.41037414665334, - "activation_energy_abs_error": 4.275406008877326, - "enthalpy_of_reaction_pred": 40.513599486032035, - "enthalpy_of_reaction_ref": 44.94344544780324, - "enthalpy_of_reaction_abs_error": 4.429845961771207 - }, - "001019": { - "activation_energy_pred": 56.187565712985815, - "activation_energy_ref": 62.39228599559283, - "activation_energy_abs_error": 6.204720282607013, - "enthalpy_of_reaction_pred": 46.267476455832366, - "enthalpy_of_reaction_ref": 45.6532398367126, - "enthalpy_of_reaction_abs_error": 0.6142366191197652 - }, - "009610": { - "activation_energy_pred": 88.88670215199818, - "activation_energy_ref": 88.98997293741559, - "activation_energy_abs_error": 0.10327078541740775, - "enthalpy_of_reaction_pred": 18.173693599383114, - "enthalpy_of_reaction_ref": 18.440320728957886, - "enthalpy_of_reaction_abs_error": 0.26662712957477197 - }, - "006658": { - "activation_energy_pred": 119.3338319491886, - "activation_energy_ref": 123.2937853007752, - "activation_energy_abs_error": 3.9599533515865915, - "enthalpy_of_reaction_pred": 32.99189730244689, - "enthalpy_of_reaction_ref": 33.74046613016981, - "enthalpy_of_reaction_abs_error": 0.7485688277229201 - }, - "004933": { - "activation_energy_pred": 103.95262658564025, - "activation_energy_ref": 106.23442581304698, - "activation_energy_abs_error": 2.2817992274067365, - "enthalpy_of_reaction_pred": 30.289489332266385, - "enthalpy_of_reaction_ref": 29.3559639081941, - "enthalpy_of_reaction_abs_error": 0.9335254240722861 - }, - "009422": { - "activation_energy_pred": 68.34840157872532, - "activation_energy_ref": 71.42973571960465, - "activation_energy_abs_error": 3.081334140879335, - "enthalpy_of_reaction_pred": 62.110343180946074, - "enthalpy_of_reaction_ref": 63.165643577842275, - "enthalpy_of_reaction_abs_error": 1.0553003968962003 - }, - "003118": { - "activation_energy_pred": 126.68663363464293, - "activation_energy_ref": 140.72507127167773, - "activation_energy_abs_error": 14.038437637034804, - "enthalpy_of_reaction_pred": 126.67537360143615, - "enthalpy_of_reaction_ref": 126.52749128872529, - "enthalpy_of_reaction_abs_error": 0.1478823127108626 - }, - "003924": { - "activation_energy_pred": 116.18102265064954, - "activation_energy_ref": 118.97036735888105, - "activation_energy_abs_error": 2.7893447082315106, - "enthalpy_of_reaction_pred": 83.39180594598292, - "enthalpy_of_reaction_ref": 88.6555368808913, - "enthalpy_of_reaction_abs_error": 5.263730934908381 - }, - "005472": { - "activation_energy_pred": 89.81002487512887, - "activation_energy_ref": 91.15616844408214, - "activation_energy_abs_error": 1.3461435689532664, - "enthalpy_of_reaction_pred": 60.286217801098246, - "enthalpy_of_reaction_ref": 55.97303449147148, - "enthalpy_of_reaction_abs_error": 4.3131833096267655 - }, - "000100": { - "activation_energy_pred": 54.31840020031086, - "activation_energy_ref": 57.015356366930064, - "activation_energy_abs_error": 2.696956166619202, - "enthalpy_of_reaction_pred": 23.91631053594756, - "enthalpy_of_reaction_ref": 21.08028838125756, - "enthalpy_of_reaction_abs_error": 2.8360221546899993 - }, - "003785": { - "activation_energy_pred": 68.42722181120189, - "activation_energy_ref": 70.46135014522588, - "activation_energy_abs_error": 2.0341283340239897, - "enthalpy_of_reaction_pred": 55.0277822924545, - "enthalpy_of_reaction_ref": 51.44850604556268, - "enthalpy_of_reaction_abs_error": 3.5792762468918227 - }, - "002657": { - "activation_energy_pred": 125.83087111078203, - "activation_energy_ref": 131.14832668492454, - "activation_energy_abs_error": 5.317455574142514, - "enthalpy_of_reaction_pred": 91.30760929195094, - "enthalpy_of_reaction_ref": 53.63610282482114, - "enthalpy_of_reaction_abs_error": 37.6715064671298 - }, - "010392": { - "activation_energy_pred": 118.34294902675902, - "activation_energy_ref": 121.57834068874945, - "activation_energy_abs_error": 3.235391661990434, - "enthalpy_of_reaction_pred": 32.473935774789425, - "enthalpy_of_reaction_ref": 34.45248685986735, - "enthalpy_of_reaction_abs_error": 1.9785510850779247 - }, - "007325": { - "activation_energy_pred": 94.71939935427508, - "activation_energy_ref": 95.42294405715074, - "activation_energy_abs_error": 0.7035447028756607, - "enthalpy_of_reaction_pred": 45.15273316815728, - "enthalpy_of_reaction_ref": 48.588572924549226, - "enthalpy_of_reaction_abs_error": 3.4358397563919425 - }, - "011240": { - "activation_energy_pred": 68.95644337203703, - "activation_energy_ref": 69.2857334651926, - "activation_energy_abs_error": 0.3292900931555778, - "enthalpy_of_reaction_pred": 42.15756433457136, - "enthalpy_of_reaction_ref": 40.56581068932428, - "enthalpy_of_reaction_abs_error": 1.5917536452470813 - }, - "002465": { - "activation_energy_pred": 108.49041996887536, - "activation_energy_ref": 113.37134261988103, - "activation_energy_abs_error": 4.880922651005676, - "enthalpy_of_reaction_pred": 96.1832036714186, - "enthalpy_of_reaction_ref": 93.46870988511364, - "enthalpy_of_reaction_abs_error": 2.7144937863049563 - }, - "007117": { - "activation_energy_pred": 119.49147241408355, - "activation_energy_ref": 126.24163299784414, - "activation_energy_abs_error": 6.750160583760589, - "enthalpy_of_reaction_pred": 91.79179071990075, - "enthalpy_of_reaction_ref": 90.11998574456084, - "enthalpy_of_reaction_abs_error": 1.67180497533991 - }, - "008963": { - "activation_energy_pred": 97.51188759010984, - "activation_energy_ref": 95.67407333946903, - "activation_energy_abs_error": 1.837814250640804, - "enthalpy_of_reaction_pred": 28.35276362032164, - "enthalpy_of_reaction_ref": 27.54288340648054, - "enthalpy_of_reaction_abs_error": 0.8098802138410974 - }, - "011072": { - "activation_energy_pred": 59.25029474587063, - "activation_energy_ref": 60.09270557400305, - "activation_energy_abs_error": 0.8424108281324152, - "enthalpy_of_reaction_pred": 52.29159422268276, - "enthalpy_of_reaction_ref": 53.5065532476292, - "enthalpy_of_reaction_abs_error": 1.2149590249464381 - }, - "005640": { - "activation_energy_pred": 116.53008368011797, - "activation_energy_ref": 122.62656347479788, - "activation_energy_abs_error": 6.096479794679908, - "enthalpy_of_reaction_pred": 82.07438206052757, - "enthalpy_of_reaction_ref": 86.38394005494774, - "enthalpy_of_reaction_abs_error": 4.3095579944201745 - }, - "004792": { - "activation_energy_pred": 74.80040060749161, - "activation_energy_ref": 76.00793354288908, - "activation_energy_abs_error": 1.2075329353974666, - "enthalpy_of_reaction_pred": 17.757072370615788, - "enthalpy_of_reaction_ref": 18.64610009160242, - "enthalpy_of_reaction_abs_error": 0.8890277209866326 - }, - "000332": { - "activation_energy_pred": 112.75797255511861, - "activation_energy_ref": 111.14136322482955, - "activation_energy_abs_error": 1.6166093302890658, - "enthalpy_of_reaction_pred": 109.58264319016598, - "enthalpy_of_reaction_ref": 105.92667528623133, - "enthalpy_of_reaction_abs_error": 3.655967903934652 - }, - "002001": { - "activation_energy_pred": 81.81540129671339, - "activation_energy_ref": 83.68301375009469, - "activation_energy_abs_error": 1.867612453381298, - "enthalpy_of_reaction_pred": 64.03580885968404, - "enthalpy_of_reaction_ref": 66.69804563332582, - "enthalpy_of_reaction_abs_error": 2.66223677364178 - }, - "011416": { - "activation_energy_pred": 112.78049262153218, - "activation_energy_ref": 116.25825820802129, - "activation_energy_abs_error": 3.477765586489113, - "enthalpy_of_reaction_pred": 44.116810112958774, - "enthalpy_of_reaction_ref": 43.75318941153819, - "enthalpy_of_reaction_abs_error": 0.36362070142058656 - }, - "007573": { - "activation_energy_pred": 70.78056875188486, - "activation_energy_ref": 73.84888292153482, - "activation_energy_abs_error": 3.068314169649966, - "enthalpy_of_reaction_pred": 65.105512014532, - "enthalpy_of_reaction_ref": 69.96045591167058, - "enthalpy_of_reaction_abs_error": 4.8549438971385825 - }, - "005224": { - "activation_energy_pred": 68.43848184440867, - "activation_energy_ref": 84.89784060916281, - "activation_energy_abs_error": 16.459358764754143, - "enthalpy_of_reaction_pred": 44.758632005832624, - "enthalpy_of_reaction_ref": 38.538376724056434, - "enthalpy_of_reaction_abs_error": 6.22025528177619 - }, - "000756": { - "activation_energy_pred": 52.5730950528814, - "activation_energy_ref": 54.579260511207394, - "activation_energy_abs_error": 2.006165458325995, - "enthalpy_of_reaction_pred": 3.884711457096273, - "enthalpy_of_reaction_ref": 4.633799113944406, - "enthalpy_of_reaction_abs_error": 0.7490876568481326 - }, - "001684": { - "activation_energy_pred": 46.88677828235086, - "activation_energy_ref": 51.00055340380641, - "activation_energy_abs_error": 4.1137751214555465, - "enthalpy_of_reaction_pred": -11.777994736650726, - "enthalpy_of_reaction_ref": -13.087582907406613, - "enthalpy_of_reaction_abs_error": 1.3095881707558874 - }, - "005016": { - "activation_energy_pred": 91.56659005573601, - "activation_energy_ref": 93.09612533278414, - "activation_energy_abs_error": 1.5295352770481259, - "enthalpy_of_reaction_pred": 15.696486293367343, - "enthalpy_of_reaction_ref": 13.918605219689198, - "enthalpy_of_reaction_abs_error": 1.7778810736781452 - }, - "000564": { - "activation_energy_pred": 59.407935210794676, - "activation_energy_ref": 60.072626024571946, - "activation_energy_abs_error": 0.6646908137772698, - "enthalpy_of_reaction_pred": 31.21281205539708, - "enthalpy_of_reaction_ref": 33.698607359227026, - "enthalpy_of_reaction_abs_error": 2.4857953038299456 - }, - "002233": { - "activation_energy_pred": 69.92480622802395, - "activation_energy_ref": 72.97860223750467, - "activation_energy_abs_error": 3.0537960094807204, - "enthalpy_of_reaction_pred": 10.179070020967629, - "enthalpy_of_reaction_ref": 11.701507966121426, - "enthalpy_of_reaction_abs_error": 1.522437945153797 - }, - "008709": { - "activation_energy_pred": 50.12966784654418, - "activation_energy_ref": 52.24444832050358, - "activation_energy_abs_error": 2.1147804739593994, - "enthalpy_of_reaction_pred": 17.430531407531817, - "enthalpy_of_reaction_ref": 18.507801777595887, - "enthalpy_of_reaction_abs_error": 1.0772703700640704 - }, - "006693": { - "activation_energy_pred": 98.90813170801266, - "activation_energy_ref": 101.63022926924168, - "activation_energy_abs_error": 2.7220975612290204, - "enthalpy_of_reaction_pred": 29.276086343452334, - "enthalpy_of_reaction_ref": 30.066839809704106, - "enthalpy_of_reaction_abs_error": 0.7907534662517719 - }, - "011624": { - "activation_energy_pred": 106.88023521998548, - "activation_energy_ref": 116.35529250447871, - "activation_energy_abs_error": 9.475057284493232, - "enthalpy_of_reaction_pred": 9.210707164980704, - "enthalpy_of_reaction_ref": 8.68701832604711, - "enthalpy_of_reaction_abs_error": 0.5236888389335945 - }, - "007741": { - "activation_energy_pred": 81.68028089820291, - "activation_energy_ref": 92.06832961089094, - "activation_energy_abs_error": 10.388048712688033, - "enthalpy_of_reaction_pred": -2.6123277044971474, - "enthalpy_of_reaction_ref": -3.2109359290334396, - "enthalpy_of_reaction_abs_error": 0.5986082245362923 - }, - "003127": { - "activation_energy_pred": 90.45184676803183, - "activation_energy_ref": 93.4409511887934, - "activation_energy_abs_error": 2.989104420761578, - "enthalpy_of_reaction_pred": 16.327048153063515, - "enthalpy_of_reaction_ref": 16.377580195461633, - "enthalpy_of_reaction_abs_error": 0.05053204239811748 - }, - "006455": { - "activation_energy_pred": 85.21593132585986, - "activation_energy_ref": 84.90619169318234, - "activation_energy_abs_error": 0.3097396326775197, - "enthalpy_of_reaction_pred": 14.570482972485479, - "enthalpy_of_reaction_ref": 13.197051115392242, - "enthalpy_of_reaction_abs_error": 1.3734318570932373 - }, - "007587": { - "activation_energy_pred": 112.26253109390382, - "activation_energy_ref": 113.87938977094018, - "activation_energy_abs_error": 1.6168586770363618, - "enthalpy_of_reaction_pred": 69.99236642726464, - "enthalpy_of_reaction_ref": 71.04599605721887, - "enthalpy_of_reaction_abs_error": 1.05362962995423 - }, - "010530": { - "activation_energy_pred": 57.17844863541541, - "activation_energy_ref": 59.457277894893195, - "activation_energy_abs_error": 2.2788292594777886, - "enthalpy_of_reaction_pred": 20.538300573272863, - "enthalpy_of_reaction_ref": 20.957894921855768, - "enthalpy_of_reaction_abs_error": 0.4195943485829048 - }, - "004302": { - "activation_energy_pred": 91.36390945798485, - "activation_energy_ref": 92.2109863544465, - "activation_energy_abs_error": 0.8470768964616582, - "enthalpy_of_reaction_pred": 79.540874588507, - "enthalpy_of_reaction_ref": 79.63715133324149, - "enthalpy_of_reaction_abs_error": 0.09627674473449588 - }, - "001670": { - "activation_energy_pred": 101.81322027594433, - "activation_energy_ref": 102.67600188194774, - "activation_energy_abs_error": 0.8627816060034093, - "enthalpy_of_reaction_pred": 37.14684955656412, - "enthalpy_of_reaction_ref": 36.89059382060077, - "enthalpy_of_reaction_abs_error": 0.25625573596335016 - }, - "004130": { - "activation_energy_pred": 85.1258510601765, - "activation_energy_ref": 84.98946194638847, - "activation_energy_abs_error": 0.13638911378802732, - "enthalpy_of_reaction_pred": 67.85296011753962, - "enthalpy_of_reaction_ref": 66.87068691200693, - "enthalpy_of_reaction_abs_error": 0.9822732055326924 - }, - "000590": { - "activation_energy_pred": 52.07765359169571, - "activation_energy_ref": 52.03141124633839, - "activation_energy_abs_error": 0.04624234535731375, - "enthalpy_of_reaction_pred": 16.02302725642221, - "enthalpy_of_reaction_ref": 17.5917491108994, - "enthalpy_of_reaction_abs_error": 1.5687218544771895 - }, - "001442": { - "activation_energy_pred": 71.90657207279583, - "activation_energy_ref": 77.42697324987967, - "activation_energy_abs_error": 5.520401177083841, - "enthalpy_of_reaction_pred": 61.32214085632586, - "enthalpy_of_reaction_ref": 64.49071550159715, - "enthalpy_of_reaction_abs_error": 3.168574645271292 - }, - "003315": { - "activation_energy_pred": 138.8024293675553, - "activation_energy_ref": 140.19595385922003, - "activation_energy_abs_error": 1.3935244916647207, - "enthalpy_of_reaction_pred": 12.10453569967649, - "enthalpy_of_reaction_ref": 13.585534121695673, - "enthalpy_of_reaction_abs_error": 1.4809984220191836 - }, - "006667": { - "activation_energy_pred": 61.79506225109799, - "activation_energy_ref": 65.8956621621619, - "activation_energy_abs_error": 4.1005999110639095, - "enthalpy_of_reaction_pred": 51.30071130028227, - "enthalpy_of_reaction_ref": 53.42597739456687, - "enthalpy_of_reaction_abs_error": 2.125266094284598 - }, - "010702": { - "activation_energy_pred": 66.6368765309453, - "activation_energy_ref": 65.39844469464151, - "activation_energy_abs_error": 1.2384318363037892, - "enthalpy_of_reaction_pred": 32.78921670463751, - "enthalpy_of_reaction_ref": 34.36661106190877, - "enthalpy_of_reaction_abs_error": 1.5773943572712597 - }, - "005486": { - "activation_energy_pred": 74.69906030863058, - "activation_energy_ref": 77.85717540624319, - "activation_energy_abs_error": 3.1581150976126082, - "enthalpy_of_reaction_pred": 28.656784516962944, - "enthalpy_of_reaction_ref": 32.71093603485497, - "enthalpy_of_reaction_abs_error": 4.0541515178920235 - }, - "004554": { - "activation_energy_pred": 88.00841956168006, - "activation_energy_ref": 89.1807530670485, - "activation_energy_abs_error": 1.1723335053684423, - "enthalpy_of_reaction_pred": 3.569430527262739, - "enthalpy_of_reaction_ref": 3.296563107694965, - "enthalpy_of_reaction_abs_error": 0.27286741956777405 - }, - "001026": { - "activation_energy_pred": 117.46466643648455, - "activation_energy_ref": 123.87225457449676, - "activation_energy_abs_error": 6.4075881380122155, - "enthalpy_of_reaction_pred": 68.12320091456058, - "enthalpy_of_reaction_ref": 67.36990513061755, - "enthalpy_of_reaction_abs_error": 0.753295783943031 - }, - "003771": { - "activation_energy_pred": 56.68300717420061, - "activation_energy_ref": 56.99678986828076, - "activation_energy_abs_error": 0.31378269408014603, - "enthalpy_of_reaction_pred": 30.233189166203374, - "enthalpy_of_reaction_ref": 30.917119006451685, - "enthalpy_of_reaction_abs_error": 0.6839298402483109 - }, - "008399": { - "activation_energy_pred": 106.65503455582075, - "activation_energy_ref": 110.51254955807235, - "activation_energy_abs_error": 3.8575150022516027, - "enthalpy_of_reaction_pred": 73.25777605787152, - "enthalpy_of_reaction_ref": 75.5480170568917, - "enthalpy_of_reaction_abs_error": 2.2902409990201704 - }, - "010366": { - "activation_energy_pred": 56.25512591225561, - "activation_energy_ref": 59.83673656228348, - "activation_energy_abs_error": 3.5816106500278693, - "enthalpy_of_reaction_pred": 16.2144478209957, - "enthalpy_of_reaction_ref": 18.05895851168316, - "enthalpy_of_reaction_abs_error": 1.844510690687457 - }, - "006203": { - "activation_energy_pred": 112.54403192413156, - "activation_energy_ref": 114.30673111183569, - "activation_energy_abs_error": 1.7626991877041291, - "enthalpy_of_reaction_pred": 33.284658165852306, - "enthalpy_of_reaction_ref": 34.81791548267938, - "enthalpy_of_reaction_abs_error": 1.5332573168270756 - }, - "003543": { - "activation_energy_pred": 69.11408383696107, - "activation_energy_ref": 71.5265049560694, - "activation_energy_abs_error": 2.4124211191083305, - "enthalpy_of_reaction_pred": -6.958700523158768, - "enthalpy_of_reaction_ref": -6.440931955643464, - "enthalpy_of_reaction_abs_error": 0.5177685675153043 - }, - "010968": { - "activation_energy_pred": 74.51889977726387, - "activation_energy_ref": 73.96129829037818, - "activation_energy_abs_error": 0.5576014868856873, - "enthalpy_of_reaction_pred": 19.434817318746354, - "enthalpy_of_reaction_ref": 19.921814255416393, - "enthalpy_of_reaction_abs_error": 0.48699693667003885 - }, - "002491": { - "activation_energy_pred": 74.45133957805228, - "activation_energy_ref": 75.5766622358351, - "activation_energy_abs_error": 1.1253226577828173, - "enthalpy_of_reaction_pred": 73.37037638996844, - "enthalpy_of_reaction_ref": 73.03435249891481, - "enthalpy_of_reaction_abs_error": 0.3360238910536282 - }, - "009079": { - "activation_energy_pred": 85.21593132585986, - "activation_energy_ref": 86.64333878236357, - "activation_energy_abs_error": 1.4274074565037154, - "enthalpy_of_reaction_pred": 34.951143080805195, - "enthalpy_of_reaction_ref": 37.08053139329422, - "enthalpy_of_reaction_abs_error": 2.129388312489027 - }, - "008997": { - "activation_energy_pred": 96.6110849333636, - "activation_energy_ref": 99.15243930110591, - "activation_energy_abs_error": 2.541354367742315, - "enthalpy_of_reaction_pred": 14.1876418433676, - "enthalpy_of_reaction_ref": 15.522789707756601, - "enthalpy_of_reaction_abs_error": 1.3351478643890005 - }, - "010154": { - "activation_energy_pred": 109.60516325657954, - "activation_energy_ref": 110.87433009193046, - "activation_energy_abs_error": 1.2691668353509158, - "enthalpy_of_reaction_pred": 41.864803471107734, - "enthalpy_of_reaction_ref": 40.778288840694586, - "enthalpy_of_reaction_abs_error": 1.0865146304131486 - }, - "011086": { - "activation_energy_pred": 95.7553224095027, - "activation_energy_ref": 97.05193581359345, - "activation_energy_abs_error": 1.296613404090749, - "enthalpy_of_reaction_pred": 94.20143782664672, - "enthalpy_of_reaction_ref": 90.81278629906592, - "enthalpy_of_reaction_abs_error": 3.388651527580805 - }, - "009845": { - "activation_energy_pred": 76.7709064190858, - "activation_energy_ref": 83.09956594186951, - "activation_energy_abs_error": 6.32865952278371, - "enthalpy_of_reaction_pred": 69.36180456756847, - "enthalpy_of_reaction_ref": 71.63976670970442, - "enthalpy_of_reaction_abs_error": 2.277962142135948 - }, - "006031": { - "activation_energy_pred": 130.53756499214796, - "activation_energy_ref": 148.80906374566257, - "activation_energy_abs_error": 18.271498753514607, - "enthalpy_of_reaction_pred": 39.83799749350874, - "enthalpy_of_reaction_ref": 40.1128868550004, - "enthalpy_of_reaction_abs_error": 0.27488936149165966 - }, - "004766": { - "activation_energy_pred": 80.57679764373461, - "activation_energy_ref": 81.07624762289925, - "activation_energy_abs_error": 0.4994499791646376, - "enthalpy_of_reaction_pred": 43.801529183081584, - "enthalpy_of_reaction_ref": 47.88896276304149, - "enthalpy_of_reaction_abs_error": 4.087433579959907 - }, - "001214": { - "activation_energy_pred": 96.97140599606792, - "activation_energy_ref": 98.80913032367243, - "activation_energy_abs_error": 1.8377243276045192, - "enthalpy_of_reaction_pred": 19.93025877996115, - "enthalpy_of_reaction_ref": 20.407844484376255, - "enthalpy_of_reaction_abs_error": 0.4775857044151053 - }, - "009084": { - "activation_energy_pred": 66.07387487051892, - "activation_energy_ref": 67.88906340335961, - "activation_energy_abs_error": 1.8151885328406934, - "enthalpy_of_reaction_pred": 23.30826874266495, - "enthalpy_of_reaction_ref": 24.18991667451337, - "enthalpy_of_reaction_abs_error": 0.8816479318484198 - }, - "011847": { - "activation_energy_pred": 59.903376671951264, - "activation_energy_ref": 59.204615795228165, - "activation_energy_abs_error": 0.6987608767230995, - "enthalpy_of_reaction_pred": 40.58115968530183, - "enthalpy_of_reaction_ref": 23.604700983909424, - "enthalpy_of_reaction_abs_error": 16.976458701392403 - }, - "007922": { - "activation_energy_pred": 92.57999304452096, - "activation_energy_ref": 95.45933439699002, - "activation_energy_abs_error": 2.879341352469055, - "enthalpy_of_reaction_pred": 82.10816216014791, - "enthalpy_of_reaction_ref": 76.18404865110642, - "enthalpy_of_reaction_abs_error": 5.92411350904149 - }, - "010995": { - "activation_energy_pred": 69.99236642726464, - "activation_energy_ref": 72.84108052923693, - "activation_energy_abs_error": 2.8487141019722912, - "enthalpy_of_reaction_pred": 57.854050627938705, - "enthalpy_of_reaction_ref": 61.04477797340951, - "enthalpy_of_reaction_abs_error": 3.1907273454708047 - }, - "008156": { - "activation_energy_pred": 84.08992800494889, - "activation_energy_ref": 89.27530499882414, - "activation_energy_abs_error": 5.185376993875252, - "enthalpy_of_reaction_pred": 42.855686393537326, - "enthalpy_of_reaction_ref": 42.779652737575816, - "enthalpy_of_reaction_abs_error": 0.0760336559615098 - }, - "005649": { - "activation_energy_pred": 79.5971747545409, - "activation_energy_ref": 81.32315307631507, - "activation_energy_abs_error": 1.7259783217741642, - "enthalpy_of_reaction_pred": -2.792488235834753, - "enthalpy_of_reaction_ref": -3.201995550887659, - "enthalpy_of_reaction_abs_error": 0.40950731505290605 - }, - "000935": { - "activation_energy_pred": 77.4465084116091, - "activation_energy_ref": 75.98755423215334, - "activation_energy_abs_error": 1.458954179455759, - "enthalpy_of_reaction_pred": 36.0546263352735, - "enthalpy_of_reaction_ref": 39.69083171652164, - "enthalpy_of_reaction_abs_error": 3.6362053812481463 - }, - "000109": { - "activation_energy_pred": 61.502301387663465, - "activation_energy_ref": 64.31750827212818, - "activation_energy_abs_error": 2.8152068844647147, - "enthalpy_of_reaction_pred": 30.683590494591044, - "enthalpy_of_reaction_ref": 27.469957521068864, - "enthalpy_of_reaction_abs_error": 3.2136329735221807 - }, - "008364": { - "activation_energy_pred": 60.62401879733079, - "activation_energy_ref": 61.397841208730824, - "activation_energy_abs_error": 0.7738224114000332, - "enthalpy_of_reaction_pred": 56.88568777195178, - "enthalpy_of_reaction_ref": 56.16289425303694, - "enthalpy_of_reaction_abs_error": 0.7227935189148411 - }, - "011249": { - "activation_energy_pred": 108.65932046700618, - "activation_energy_ref": 111.8279447213572, - "activation_energy_abs_error": 3.168624254351016, - "enthalpy_of_reaction_pred": 11.597834205284016, - "enthalpy_of_reaction_ref": 12.763869732414605, - "enthalpy_of_reaction_abs_error": 1.166035527130589 - }, - "005823": { - "activation_energy_pred": 76.90602681759628, - "activation_energy_ref": 78.08392048711539, - "activation_energy_abs_error": 1.1778936695191078, - "enthalpy_of_reaction_pred": 17.982273034809623, - "enthalpy_of_reaction_ref": 18.877590398828033, - "enthalpy_of_reaction_abs_error": 0.8953173640184104 - }, - "008700": { - "activation_energy_pred": 74.85670077355462, - "activation_energy_ref": 76.25045389751904, - "activation_energy_abs_error": 1.3937531239644159, - "enthalpy_of_reaction_pred": 37.8337115823233, - "enthalpy_of_reaction_ref": 27.13143537400174, - "enthalpy_of_reaction_abs_error": 10.702276208321564 - }, - "007748": { - "activation_energy_pred": 100.9124176192272, - "activation_energy_ref": 102.22149446472758, - "activation_energy_abs_error": 1.3090768455003854, - "enthalpy_of_reaction_pred": 91.7017104542465, - "enthalpy_of_reaction_ref": 94.99656023303396, - "enthalpy_of_reaction_abs_error": 3.2948497787874658 - }, - "008532": { - "activation_energy_pred": 83.79716714151436, - "activation_energy_ref": 84.55111484279041, - "activation_energy_abs_error": 0.7539477012760472, - "enthalpy_of_reaction_pred": 76.02774422729271, - "enthalpy_of_reaction_ref": 75.30674061423633, - "enthalpy_of_reaction_abs_error": 0.7210036130563822 - }, - "002008": { - "activation_energy_pred": 81.66902086502523, - "activation_energy_ref": 85.0365390231018, - "activation_energy_abs_error": 3.367518158076564, - "enthalpy_of_reaction_pred": 50.39990864356514, - "enthalpy_of_reaction_ref": 52.84948257927317, - "enthalpy_of_reaction_abs_error": 2.449573935708031 - }, - "002834": { - "activation_energy_pred": 56.72804730704229, - "activation_energy_ref": 59.58156455027347, - "activation_energy_abs_error": 2.853517243231181, - "enthalpy_of_reaction_pred": 48.260502333854674, - "enthalpy_of_reaction_ref": 49.73302102192247, - "enthalpy_of_reaction_abs_error": 1.4725186880677938 - }, - "004139": { - "activation_energy_pred": 92.62503317737719, - "activation_energy_ref": 92.00213125435403, - "activation_energy_abs_error": 0.6229019230231643, - "enthalpy_of_reaction_pred": 27.542041229258757, - "enthalpy_of_reaction_ref": 27.36851992807351, - "enthalpy_of_reaction_abs_error": 0.17352130118524656 - }, - "004905": { - "activation_energy_pred": 73.56179695451283, - "activation_energy_ref": 79.41936708733556, - "activation_energy_abs_error": 5.85757013282273, - "enthalpy_of_reaction_pred": -24.963493624381954, - "enthalpy_of_reaction_ref": -24.817578924121335, - "enthalpy_of_reaction_abs_error": 0.1459147002606187 - }, - "000599": { - "activation_energy_pred": 87.05131673891447, - "activation_energy_ref": 89.49474530489533, - "activation_energy_abs_error": 2.4434285659808666, - "enthalpy_of_reaction_pred": 20.58334070609999, - "enthalpy_of_reaction_ref": 20.450745423033368, - "enthalpy_of_reaction_abs_error": 0.13259528306662105 - }, - "009626": { - "activation_energy_pred": 70.21756709142937, - "activation_energy_ref": 75.00635918186163, - "activation_energy_abs_error": 4.788792090432253, - "enthalpy_of_reaction_pred": 22.76778714862303, - "enthalpy_of_reaction_ref": 19.30568129965104, - "enthalpy_of_reaction_abs_error": 3.462105848971987 - }, - "009414": { - "activation_energy_pred": 69.72212563024368, - "activation_energy_ref": 71.79765630798647, - "activation_energy_abs_error": 2.0755306777427904, - "enthalpy_of_reaction_pred": 18.961895923974225, - "enthalpy_of_reaction_ref": 19.735336832585745, - "enthalpy_of_reaction_abs_error": 0.7734409086115193 - }, - "010539": { - "activation_energy_pred": 82.1757223594177, - "activation_energy_ref": 85.40460469169193, - "activation_energy_abs_error": 3.2288823322742246, - "enthalpy_of_reaction_pred": 10.291670353035443, - "enthalpy_of_reaction_ref": 11.629401294369018, - "enthalpy_of_reaction_abs_error": 1.3377309413335752 - }, - "003912": { - "activation_energy_pred": 75.53230276610702, - "activation_energy_ref": 77.45929544593673, - "activation_energy_abs_error": 1.9269926798297092, - "enthalpy_of_reaction_pred": 26.3484777091071, - "enthalpy_of_reaction_ref": 26.475448100740323, - "enthalpy_of_reaction_abs_error": 0.12697039163322188 - }, - "001679": { - "activation_energy_pred": 89.96766534005292, - "activation_energy_ref": 90.94420936846291, - "activation_energy_abs_error": 0.9765440284099896, - "enthalpy_of_reaction_pred": 19.817658447864233, - "enthalpy_of_reaction_ref": 21.681910306419013, - "enthalpy_of_reaction_abs_error": 1.8642518585547805 - }, - "009070": { - "activation_energy_pred": 126.02229167532641, - "activation_energy_ref": 129.1390146279009, - "activation_energy_abs_error": 3.1167229525744915, - "enthalpy_of_reaction_pred": 105.95691249685478, - "enthalpy_of_reaction_ref": 101.95568597933743, - "enthalpy_of_reaction_abs_error": 4.0012265175173525 - }, - "002498": { - "activation_energy_pred": 111.46306873607682, - "activation_energy_ref": 110.83835202583577, - "activation_energy_abs_error": 0.6247167102410458, - "enthalpy_of_reaction_pred": 82.86258438517689, - "enthalpy_of_reaction_ref": 83.06131346774055, - "enthalpy_of_reaction_abs_error": 0.19872908256365918 - }, - "006804": { - "activation_energy_pred": 70.30764735711273, - "activation_energy_ref": 75.00070005064481, - "activation_energy_abs_error": 4.693052693532081, - "enthalpy_of_reaction_pred": 57.4261693659937, - "enthalpy_of_reaction_ref": 56.90578556113178, - "enthalpy_of_reaction_abs_error": 0.5203838048619218 - }, - "010961": { - "activation_energy_pred": 113.34349428195856, - "activation_energy_ref": 117.98317664398928, - "activation_energy_abs_error": 4.639682362030726, - "enthalpy_of_reaction_pred": 75.68994323100196, - "enthalpy_of_reaction_ref": 76.16794042073889, - "enthalpy_of_reaction_abs_error": 0.47799718973692507 - }, - "006038": { - "activation_energy_pred": 91.64541028821259, - "activation_energy_ref": 94.76826263102703, - "activation_energy_abs_error": 3.12285234281444, - "enthalpy_of_reaction_pred": 39.207435633812565, - "enthalpy_of_reaction_ref": 33.70327778655337, - "enthalpy_of_reaction_abs_error": 5.504157847259194 - }, - "001813": { - "activation_energy_pred": 92.28723218111554, - "activation_energy_ref": 96.98627491889056, - "activation_energy_abs_error": 4.699042737775017, - "enthalpy_of_reaction_pred": 18.96189592400333, - "enthalpy_of_reaction_ref": 20.5936441970116, - "enthalpy_of_reaction_abs_error": 1.6317482730082702 - }, - "009242": { - "activation_energy_pred": 51.27819123386871, - "activation_energy_ref": 50.463270399166504, - "activation_energy_abs_error": 0.8149208347022068, - "enthalpy_of_reaction_pred": 18.106133400084218, - "enthalpy_of_reaction_ref": 19.150832737708697, - "enthalpy_of_reaction_abs_error": 1.044699337624479 - }, - "008390": { - "activation_energy_pred": 78.59503179893363, - "activation_energy_ref": 82.21046210781788, - "activation_energy_abs_error": 3.6154303088842425, - "enthalpy_of_reaction_pred": -0.4504013283585664, - "enthalpy_of_reaction_ref": -2.762502677796874, - "enthalpy_of_reaction_abs_error": 2.312101349438308 - }, - "003778": { - "activation_energy_pred": 90.42932670161827, - "activation_energy_ref": 91.51005848584464, - "activation_energy_abs_error": 1.0807317842263728, - "enthalpy_of_reaction_pred": 102.06094100655173, - "enthalpy_of_reaction_ref": 47.458199048473034, - "enthalpy_of_reaction_abs_error": 54.602741958078695 - }, - "005212": { - "activation_energy_pred": 83.99984773926553, - "activation_energy_ref": 86.86243891553022, - "activation_energy_abs_error": 2.8625911762646865, - "enthalpy_of_reaction_pred": 78.39235120118246, - "enthalpy_of_reaction_ref": 81.15330107713817, - "enthalpy_of_reaction_abs_error": 2.7609498759557027 - }, - "000760": { - "activation_energy_pred": 85.0019906949019, - "activation_energy_ref": 87.37794602446957, - "activation_energy_abs_error": 2.3759553295676596, - "enthalpy_of_reaction_pred": 71.41113061161013, - "enthalpy_of_reaction_ref": 69.79166264634114, - "enthalpy_of_reaction_abs_error": 1.6194679652689956 - }, - "002037": { - "activation_energy_pred": 113.0732534849667, - "activation_energy_ref": 116.25366578012472, - "activation_energy_abs_error": 3.180412295158021, - "enthalpy_of_reaction_pred": 27.733461793803144, - "enthalpy_of_reaction_ref": 28.52044938132167, - "enthalpy_of_reaction_abs_error": 0.7869875875185244 - }, - "007545": { - "activation_energy_pred": 85.05829086093581, - "activation_energy_ref": 86.97209920411115, - "activation_energy_abs_error": 1.913808343175333, - "enthalpy_of_reaction_pred": 49.949507315206574, - "enthalpy_of_reaction_ref": 48.66438478860073, - "enthalpy_of_reaction_abs_error": 1.2851225266058464 - }, - "011420": { - "activation_energy_pred": 125.88717127681593, - "activation_energy_ref": 129.4702321884397, - "activation_energy_abs_error": 3.583060911623761, - "enthalpy_of_reaction_pred": 84.74300993105862, - "enthalpy_of_reaction_ref": 86.31633645377588, - "enthalpy_of_reaction_abs_error": 1.5733265227172524 - }, - "006497": { - "activation_energy_pred": 111.11400770660839, - "activation_energy_ref": 118.19667562787072, - "activation_energy_abs_error": 7.082667921262328, - "enthalpy_of_reaction_pred": 24.209071399382083, - "enthalpy_of_reaction_ref": 25.346583447651938, - "enthalpy_of_reaction_abs_error": 1.1375120482698549 - }, - "002205": { - "activation_energy_pred": 74.67654024218791, - "activation_energy_ref": 79.44693244804512, - "activation_energy_abs_error": 4.770392205857206, - "enthalpy_of_reaction_pred": 28.65678451693384, - "enthalpy_of_reaction_ref": 23.44637771381531, - "enthalpy_of_reaction_abs_error": 5.210406803118531 - }, - "007777": { - "activation_energy_pred": 59.11517434733105, - "activation_energy_ref": 61.27049877055106, - "activation_energy_abs_error": 2.1553244232200086, - "enthalpy_of_reaction_pred": 14.79568363665021, - "enthalpy_of_reaction_ref": 16.54745227494277, - "enthalpy_of_reaction_abs_error": 1.7517686382925604 - }, - "011612": { - "activation_energy_pred": 55.692124251800124, - "activation_energy_ref": 56.8895684578456, - "activation_energy_abs_error": 1.1974442060454749, - "enthalpy_of_reaction_pred": -8.737785770208575, - "enthalpy_of_reaction_ref": -5.848108905251138, - "enthalpy_of_reaction_abs_error": 2.889676864957437 - }, - "005020": { - "activation_energy_pred": 93.63843616622034, - "activation_energy_ref": 96.0763715938665, - "activation_energy_abs_error": 2.4379354276461527, - "enthalpy_of_reaction_pred": 25.492715185217094, - "enthalpy_of_reaction_ref": 24.863514623983065, - "enthalpy_of_reaction_abs_error": 0.629200561234029 - }, - "001480": { - "activation_energy_pred": 55.19668279061443, - "activation_energy_ref": 55.31867880554637, - "activation_energy_abs_error": 0.12199601493193768, - "enthalpy_of_reaction_pred": 44.02672984727542, - "enthalpy_of_reaction_ref": 30.738232879171846, - "enthalpy_of_reaction_abs_error": 13.288496968103573 - }, - "000552": { - "activation_energy_pred": 100.30437582594459, - "activation_energy_ref": 99.85919202619698, - "activation_energy_abs_error": 0.44518379974761046, - "enthalpy_of_reaction_pred": 50.17470797940041, - "enthalpy_of_reaction_ref": 48.249155258759856, - "enthalpy_of_reaction_abs_error": 1.9255527206405532 - }, - "009289": { - "activation_energy_pred": 70.0824466929189, - "activation_energy_ref": 72.3278805843147, - "activation_energy_abs_error": 2.2454338913958054, - "enthalpy_of_reaction_pred": 8.64770550452522, - "enthalpy_of_reaction_ref": 9.279294941283297, - "enthalpy_of_reaction_abs_error": 0.6315894367580768 - }, - "002661": { - "activation_energy_pred": 87.35533763555577, - "activation_energy_ref": 88.83843122472172, - "activation_energy_abs_error": 1.4830935891659465, - "enthalpy_of_reaction_pred": 61.0519000593049, - "enthalpy_of_reaction_ref": 57.7872396784951, - "enthalpy_of_reaction_abs_error": 3.2646603808098007 - }, - "011276": { - "activation_energy_pred": 78.43739133400959, - "activation_energy_ref": 80.95457033996354, - "activation_energy_abs_error": 2.517179005953949, - "enthalpy_of_reaction_pred": 72.64973426458891, - "enthalpy_of_reaction_ref": 70.07539932781947, - "enthalpy_of_reaction_abs_error": 2.5743349367694464 - }, - "007313": { - "activation_energy_pred": 108.63680040062172, - "activation_energy_ref": 112.40052494438714, - "activation_energy_abs_error": 3.76372454376542, - "enthalpy_of_reaction_pred": 22.94794767998974, - "enthalpy_of_reaction_ref": 24.474799690186046, - "enthalpy_of_reaction_abs_error": 1.5268520101963077 - }, - "004596": { - "activation_energy_pred": 89.84380497474922, - "activation_energy_ref": 90.78581186401425, - "activation_energy_abs_error": 0.9420068892650306, - "enthalpy_of_reaction_pred": 81.38752003479749, - "enthalpy_of_reaction_ref": 78.11765370093053, - "enthalpy_of_reaction_abs_error": 3.2698663338669576 - }, - "005444": { - "activation_energy_pred": 91.99447131768102, - "activation_energy_ref": 94.53911682456965, - "activation_energy_abs_error": 2.544645506888628, - "enthalpy_of_reaction_pred": 78.50495153327938, - "enthalpy_of_reaction_ref": 78.4571643009258, - "enthalpy_of_reaction_abs_error": 0.04778723235358484 - }, - "000136": { - "activation_energy_pred": 65.62347354216035, - "activation_energy_ref": 65.3168035815761, - "activation_energy_abs_error": 0.30666996058425866, - "enthalpy_of_reaction_pred": 6.328138663462596, - "enthalpy_of_reaction_ref": 4.527280074893497, - "enthalpy_of_reaction_abs_error": 1.800858588569099 - }, - "005676": { - "activation_energy_pred": 70.30764735711273, - "activation_energy_ref": 71.440276309615, - "activation_energy_abs_error": 1.132628952502273, - "enthalpy_of_reaction_pred": 63.270126601477386, - "enthalpy_of_reaction_ref": 62.012615104496945, - "enthalpy_of_reaction_abs_error": 1.2575114969804417 - }, - "000304": { - "activation_energy_pred": 61.96396274922881, - "activation_energy_ref": 65.36451689017122, - "activation_energy_abs_error": 3.400554140942404, - "enthalpy_of_reaction_pred": -5.573716438462725, - "enthalpy_of_reaction_ref": -2.945278485160088, - "enthalpy_of_reaction_abs_error": 2.6284379533026367 - }, - "011878": { - "activation_energy_pred": 129.69306250146474, - "activation_energy_ref": 136.06621627011918, - "activation_energy_abs_error": 6.373153768654447, - "enthalpy_of_reaction_pred": 62.94358563842252, - "enthalpy_of_reaction_ref": 44.88804138332489, - "enthalpy_of_reaction_abs_error": 18.05554425509763 - }, - "002453": { - "activation_energy_pred": 80.26151671388652, - "activation_energy_ref": 81.89039068389684, - "activation_energy_abs_error": 1.6288739700103179, - "enthalpy_of_reaction_pred": 31.280372254666872, - "enthalpy_of_reaction_ref": 29.977952531160554, - "enthalpy_of_reaction_abs_error": 1.3024197235063184 - }, - "008169": { - "activation_energy_pred": 99.92153469682671, - "activation_energy_ref": 107.34115638807998, - "activation_energy_abs_error": 7.419621691253269, - "enthalpy_of_reaction_pred": 5.539936338842381, - "enthalpy_of_reaction_ref": 9.83414538676152, - "enthalpy_of_reaction_abs_error": 4.294209047919139 - }, - "003581": { - "activation_energy_pred": 74.33873924592626, - "activation_energy_ref": 76.48186840163544, - "activation_energy_abs_error": 2.1431291557091754, - "enthalpy_of_reaction_pred": 59.835816472710576, - "enthalpy_of_reaction_ref": 62.8347762930498, - "enthalpy_of_reaction_abs_error": 2.9989598203392234 - }, - "011044": { - "activation_energy_pred": 80.95963877285249, - "activation_energy_ref": 84.48662525723921, - "activation_energy_abs_error": 3.5269864843867254, - "enthalpy_of_reaction_pred": 37.29322998828138, - "enthalpy_of_reaction_ref": 38.766270962922135, - "enthalpy_of_reaction_abs_error": 1.4730409746407531 - }, - "009887": { - "activation_energy_pred": 46.14361609055777, - "activation_energy_ref": 43.16092170696356, - "activation_energy_abs_error": 2.9826943835942075, - "enthalpy_of_reaction_pred": 1.4863243836152833, - "enthalpy_of_reaction_ref": 0.02781692921416834, - "enthalpy_of_reaction_abs_error": 1.458507454401115 - }, - "007121": { - "activation_energy_pred": 101.63305974460673, - "activation_energy_ref": 105.05812922655605, - "activation_energy_abs_error": 3.425069481949322, - "enthalpy_of_reaction_pred": 64.72267088544322, - "enthalpy_of_reaction_ref": 67.55777022786788, - "enthalpy_of_reaction_abs_error": 2.8350993424246553 - }, - "008955": { - "activation_energy_pred": 71.81649180711247, - "activation_energy_ref": 75.90191563285771, - "activation_energy_abs_error": 4.085423825745238, - "enthalpy_of_reaction_pred": 63.866908361553214, - "enthalpy_of_reaction_ref": 68.99923756194767, - "enthalpy_of_reaction_abs_error": 5.132329200394452 - }, - "010196": { - "activation_energy_pred": 68.50604204364936, - "activation_energy_ref": 72.28737146069761, - "activation_energy_abs_error": 3.781329417048255, - "enthalpy_of_reaction_pred": -16.664849149354268, - "enthalpy_of_reaction_ref": -16.46011720385286, - "enthalpy_of_reaction_abs_error": 0.2047319455014076 - }, - "002695": { - "activation_energy_pred": 103.72742592147551, - "activation_energy_ref": 105.24783060472691, - "activation_energy_abs_error": 1.5204046832513995, - "enthalpy_of_reaction_pred": 84.47276913406677, - "enthalpy_of_reaction_ref": 76.83593828766607, - "enthalpy_of_reaction_abs_error": 7.636830846400699 - }, - "003747": { - "activation_energy_pred": 86.65721557660436, - "activation_energy_ref": 88.42626086616656, - "activation_energy_abs_error": 1.7690452895622002, - "enthalpy_of_reaction_pred": 49.19508509019215, - "enthalpy_of_reaction_ref": 48.75973779903143, - "enthalpy_of_reaction_abs_error": 0.4353472911607241 - }, - "006235": { - "activation_energy_pred": 70.33016742352629, - "activation_energy_ref": 71.92052610975225, - "activation_energy_abs_error": 1.5903586862259544, - "enthalpy_of_reaction_pred": 50.1184078133374, - "enthalpy_of_reaction_ref": 49.56917811598396, - "enthalpy_of_reaction_abs_error": 0.5492296973534394 - }, - "011282": { - "activation_energy_pred": 49.251385256269714, - "activation_energy_ref": 52.08684248197824, - "activation_energy_abs_error": 2.8354572257085238, - "enthalpy_of_reaction_pred": 13.82732078069239, - "enthalpy_of_reaction_ref": 15.781150722730672, - "enthalpy_of_reaction_abs_error": 1.9538299420382828 - }, - "010350": { - "activation_energy_pred": 70.39772762276698, - "activation_energy_ref": 72.19640003505629, - "activation_energy_abs_error": 1.7986724122893065, - "enthalpy_of_reaction_pred": 60.44385826602229, - "enthalpy_of_reaction_ref": 61.48400754350587, - "enthalpy_of_reaction_abs_error": 1.0401492774835788 - }, - "004562": { - "activation_energy_pred": 87.62557843257673, - "activation_energy_ref": 91.87537710627657, - "activation_energy_abs_error": 4.249798673699843, - "enthalpy_of_reaction_pred": 7.307761552656302, - "enthalpy_of_reaction_ref": 8.195932441652985, - "enthalpy_of_reaction_abs_error": 0.8881708889966831 - }, - "001010": { - "activation_energy_pred": 82.87384441838367, - "activation_energy_ref": 78.94722558782087, - "activation_energy_abs_error": 3.926618830562802, - "enthalpy_of_reaction_pred": 36.79778852709569, - "enthalpy_of_reaction_ref": 39.59994048657245, - "enthalpy_of_reaction_abs_error": 2.8021519594767597 - }, - "004750": { - "activation_energy_pred": 97.55692772293696, - "activation_energy_ref": 99.93280603835592, - "activation_energy_abs_error": 2.3758783154189587, - "enthalpy_of_reaction_pred": 89.40466367959743, - "enthalpy_of_reaction_ref": 88.64579134530504, - "enthalpy_of_reaction_abs_error": 0.7588723342923913 - }, - "005682": { - "activation_energy_pred": 65.27441251266282, - "activation_energy_ref": 66.19851805255166, - "activation_energy_abs_error": 0.924105539888842, - "enthalpy_of_reaction_pred": 36.741488361003576, - "enthalpy_of_reaction_ref": 38.208807003335096, - "enthalpy_of_reaction_abs_error": 1.46731864233152 - }, - "001222": { - "activation_energy_pred": 97.95102888523252, - "activation_energy_ref": 97.40233583605732, - "activation_energy_abs_error": 0.5486930491751991, - "enthalpy_of_reaction_pred": 21.799424292665208, - "enthalpy_of_reaction_ref": 23.636023118102457, - "enthalpy_of_reaction_abs_error": 1.8365988254372496 - }, - "003575": { - "activation_energy_pred": 102.0159008736955, - "activation_energy_ref": 102.28387888154248, - "activation_energy_abs_error": 0.26797800784697756, - "enthalpy_of_reaction_pred": 85.57625238853507, - "enthalpy_of_reaction_ref": 83.89569377127918, - "enthalpy_of_reaction_abs_error": 1.6805586172558833 - }, - "009873": { - "activation_energy_pred": 92.87275390798459, - "activation_energy_ref": 95.799434040091, - "activation_energy_abs_error": 2.926680132106412, - "enthalpy_of_reaction_pred": 73.43793658920913, - "enthalpy_of_reaction_ref": 71.34178066914319, - "enthalpy_of_reaction_abs_error": 2.0961559200659394 - }, - "006007": { - "activation_energy_pred": 76.20790475863032, - "activation_energy_ref": 79.37465823124512, - "activation_energy_abs_error": 3.1667534726148006, - "enthalpy_of_reaction_pred": -1.4187641843454912, - "enthalpy_of_reaction_ref": -1.869272780866595, - "enthalpy_of_reaction_abs_error": 0.45050859652110375 - }, - "010162": { - "activation_energy_pred": 113.20837388347718, - "activation_energy_ref": 114.00194958315114, - "activation_energy_abs_error": 0.7935756996739656, - "enthalpy_of_reaction_pred": 36.302347065880895, - "enthalpy_of_reaction_ref": 35.92472179807373, - "enthalpy_of_reaction_abs_error": 0.37762526780716144 - }, - "004334": { - "activation_energy_pred": 49.80312688348931, - "activation_energy_ref": 55.01546830954612, - "activation_energy_abs_error": 5.21234142605681, - "enthalpy_of_reaction_pred": 12.82517782508512, - "enthalpy_of_reaction_ref": 15.5419411706971, - "enthalpy_of_reaction_abs_error": 2.71676334561198 - }, - "001646": { - "activation_energy_pred": 74.9918211720651, - "activation_energy_ref": 77.09775606394396, - "activation_energy_abs_error": 2.10593489187886, - "enthalpy_of_reaction_pred": 67.65027951975935, - "enthalpy_of_reaction_ref": 70.30709432868753, - "enthalpy_of_reaction_abs_error": 2.656814808928175 - }, - "000794": { - "activation_energy_pred": 52.35915442192345, - "activation_energy_ref": 53.83614267213852, - "activation_energy_abs_error": 1.4769882502150722, - "enthalpy_of_reaction_pred": 20.966181835188763, - "enthalpy_of_reaction_ref": 21.895439347979845, - "enthalpy_of_reaction_abs_error": 0.9292575127910823 - }, - "003111": { - "activation_energy_pred": 95.0797204169503, - "activation_energy_ref": 97.55978071838035, - "activation_energy_abs_error": 2.4800603014300577, - "enthalpy_of_reaction_pred": 19.085756289277924, - "enthalpy_of_reaction_ref": 19.354265340371057, - "enthalpy_of_reaction_abs_error": 0.26850905109313317 - }, - "010506": { - "activation_energy_pred": 87.44541790123913, - "activation_energy_ref": 90.21096852817573, - "activation_energy_abs_error": 2.7655506269366015, - "enthalpy_of_reaction_pred": -2.5898076380835846, - "enthalpy_of_reaction_ref": -2.814404360979097, - "enthalpy_of_reaction_abs_error": 0.22459672289551236 - }, - "006463": { - "activation_energy_pred": 101.45289921326912, - "activation_energy_ref": 104.13123859316693, - "activation_energy_abs_error": 2.678339379897807, - "enthalpy_of_reaction_pred": 21.844464425492333, - "enthalpy_of_reaction_ref": 18.687958172202343, - "enthalpy_of_reaction_abs_error": 3.15650625328999 - }, - "003323": { - "activation_energy_pred": 61.50230138763436, - "activation_energy_ref": 62.9635867268662, - "activation_energy_abs_error": 1.4612853392318357, - "enthalpy_of_reaction_pred": 3.4906102947716136, - "enthalpy_of_reaction_ref": 4.013885664724512, - "enthalpy_of_reaction_abs_error": 0.5232753699528985 - }, - "009619": { - "activation_energy_pred": 106.97031548566883, - "activation_energy_ref": 108.09072050623945, - "activation_energy_abs_error": 1.1204050205706153, - "enthalpy_of_reaction_pred": 23.995130768424133, - "enthalpy_of_reaction_ref": 26.571572383021703, - "enthalpy_of_reaction_abs_error": 2.57644161459757 - }, - "010734": { - "activation_energy_pred": 80.6443578430044, - "activation_energy_ref": 84.17805175177637, - "activation_energy_abs_error": 3.5336939087719657, - "enthalpy_of_reaction_pred": -10.1340298881114, - "enthalpy_of_reaction_ref": -9.650008134893142, - "enthalpy_of_reaction_abs_error": 0.4840217532182578 - }, - "007783": { - "activation_energy_pred": 126.42765287085786, - "activation_energy_ref": 133.57450142796733, - "activation_energy_abs_error": 7.146848557109479, - "enthalpy_of_reaction_pred": -1.2386036530078854, - "enthalpy_of_reaction_ref": -1.8225649306259584, - "enthalpy_of_reaction_abs_error": 0.5839612776180729 - }, - "006651": { - "activation_energy_pred": 69.72212563024368, - "activation_energy_ref": 72.00148486913531, - "activation_energy_abs_error": 2.2793592388916295, - "enthalpy_of_reaction_pred": -34.00530029123183, - "enthalpy_of_reaction_ref": -31.91790421155747, - "enthalpy_of_reaction_abs_error": 2.087396079674363 - }, - "004106": { - "activation_energy_pred": 156.44690140610328, - "activation_energy_ref": 162.29617834373494, - "activation_energy_abs_error": 5.849276937631657, - "enthalpy_of_reaction_pred": 77.55910874370602, - "enthalpy_of_reaction_ref": 79.35687756267725, - "enthalpy_of_reaction_abs_error": 1.7977688189712353 - }, - "001474": { - "activation_energy_pred": 110.83250687638065, - "activation_energy_ref": 120.96628133609192, - "activation_energy_abs_error": 10.133774459711276, - "enthalpy_of_reaction_pred": 73.68565731981653, - "enthalpy_of_reaction_ref": 77.2132900292927, - "enthalpy_of_reaction_abs_error": 3.5276327094761655 - }, - "005488": { - "activation_energy_pred": 40.51359948606114, - "activation_energy_ref": 43.447500002221204, - "activation_energy_abs_error": 2.9339005161600653, - "enthalpy_of_reaction_pred": 12.172095898946282, - "enthalpy_of_reaction_ref": 10.081566778477281, - "enthalpy_of_reaction_abs_error": 2.090529120469 - }, - "001814": { - "activation_energy_pred": 112.7016723890556, - "activation_energy_ref": 116.332416647434, - "activation_energy_abs_error": 3.6307442583783995, - "enthalpy_of_reaction_pred": 29.017105579638155, - "enthalpy_of_reaction_ref": 31.897704619565047, - "enthalpy_of_reaction_abs_error": 2.880599039926892 - }, - "001028": { - "activation_energy_pred": 128.63461937982356, - "activation_energy_ref": 131.1413855518913, - "activation_energy_abs_error": 2.506766172067728, - "enthalpy_of_reaction_pred": 101.1601383498346, - "enthalpy_of_reaction_ref": 96.93690429505659, - "enthalpy_of_reaction_abs_error": 4.223234054778004 - }, - "009245": { - "activation_energy_pred": 101.67809987743385, - "activation_energy_ref": 104.34957441984443, - "activation_energy_abs_error": 2.6714745424105786, - "enthalpy_of_reaction_pred": 62.470664243621286, - "enthalpy_of_reaction_ref": 63.999637712113326, - "enthalpy_of_reaction_abs_error": 1.5289734684920404 - }, - "008397": { - "activation_energy_pred": 86.63469551020535, - "activation_energy_ref": 88.31121955849812, - "activation_energy_abs_error": 1.6765240482927766, - "enthalpy_of_reaction_pred": 55.06156239210395, - "enthalpy_of_reaction_ref": 55.09612034223392, - "enthalpy_of_reaction_abs_error": 0.03455795012996532 - }, - "010368": { - "activation_energy_pred": 74.40629944519605, - "activation_energy_ref": 84.98099063153495, - "activation_energy_abs_error": 10.574691186338896, - "enthalpy_of_reaction_pred": -36.70770826138323, - "enthalpy_of_reaction_ref": -36.67569900475792, - "enthalpy_of_reaction_abs_error": 0.032009256625315174 - }, - "006803": { - "activation_energy_pred": 70.19504702501581, - "activation_energy_ref": 73.44582337266183, - "activation_energy_abs_error": 3.250776347646024, - "enthalpy_of_reaction_pred": 61.79506225109799, - "enthalpy_of_reaction_ref": 57.3591043499473, - "enthalpy_of_reaction_abs_error": 4.435957901150687 - }, - "009077": { - "activation_energy_pred": 93.95371709603933, - "activation_energy_ref": 95.51432775650756, - "activation_energy_abs_error": 1.5606106604682282, - "enthalpy_of_reaction_pred": 38.2615928442392, - "enthalpy_of_reaction_ref": 38.455951788899256, - "enthalpy_of_reaction_abs_error": 0.19435894466005266 - }, - "010966": { - "activation_energy_pred": 64.45243008842226, - "activation_energy_ref": 68.93543986830628, - "activation_energy_abs_error": 4.483009779884014, - "enthalpy_of_reaction_pred": -11.89059506871854, - "enthalpy_of_reaction_ref": -10.55295294491225, - "enthalpy_of_reaction_abs_error": 1.3376421238062903 - }, - "011088": { - "activation_energy_pred": 82.46848322285223, - "activation_energy_ref": 83.8779857683694, - "activation_energy_abs_error": 1.4095025455171708, - "enthalpy_of_reaction_pred": 86.43201491242507, - "enthalpy_of_reaction_ref": 77.61559637857135, - "enthalpy_of_reaction_abs_error": 8.81641853385372 - }, - "008999": { - "activation_energy_pred": 77.71674920865917, - "activation_energy_ref": 80.079609690496, - "activation_energy_abs_error": 2.362860481836833, - "enthalpy_of_reaction_pred": 21.101302233728347, - "enthalpy_of_reaction_ref": 22.135028292250354, - "enthalpy_of_reaction_abs_error": 1.0337260585220065 - }, - "004768": { - "activation_energy_pred": 79.00039299449418, - "activation_energy_ref": 80.90122205924126, - "activation_energy_abs_error": 1.9008290647470858, - "enthalpy_of_reaction_pred": 44.679811773385154, - "enthalpy_of_reaction_ref": 45.592870791995665, - "enthalpy_of_reaction_abs_error": 0.913059018610511 - }, - "003129": { - "activation_energy_pred": 62.65082477495889, - "activation_energy_ref": 63.3197241309681, - "activation_energy_abs_error": 0.6688993560092058, - "enthalpy_of_reaction_pred": -6.530819261242868, - "enthalpy_of_reaction_ref": -7.643289009662112, - "enthalpy_of_reaction_abs_error": 1.1124697484192438 - }, - "009413": { - "activation_energy_pred": 101.02501795132412, - "activation_energy_ref": 105.01925081174704, - "activation_energy_abs_error": 3.994232860422926, - "enthalpy_of_reaction_pred": 32.99189730241778, - "enthalpy_of_reaction_ref": 32.50103493925417, - "enthalpy_of_reaction_abs_error": 0.49086236316361465 - }, - "003915": { - "activation_energy_pred": 103.43466505804099, - "activation_energy_ref": 106.60509696358349, - "activation_energy_abs_error": 3.1704319055425003, - "enthalpy_of_reaction_pred": 68.30336144589819, - "enthalpy_of_reaction_ref": 69.55125160198077, - "enthalpy_of_reaction_abs_error": 1.2478901560825761 - }, - "007589": { - "activation_energy_pred": 130.00834343131282, - "activation_energy_ref": 133.68377736705588, - "activation_energy_abs_error": 3.675433935743058, - "enthalpy_of_reaction_pred": 15.80908662546426, - "enthalpy_of_reaction_ref": 14.734112611709861, - "enthalpy_of_reaction_abs_error": 1.0749740137543995 - }, - "004902": { - "activation_energy_pred": 103.43466505804099, - "activation_energy_ref": 107.97613307615393, - "activation_energy_abs_error": 4.541468018112937, - "enthalpy_of_reaction_pred": 41.83102337148739, - "enthalpy_of_reaction_ref": 41.84950413784827, - "enthalpy_of_reaction_abs_error": 0.018480766360880807 - }, - "009621": { - "activation_energy_pred": 86.38697477959795, - "activation_energy_ref": 89.50321291747969, - "activation_energy_abs_error": 3.116238137881737, - "enthalpy_of_reaction_pred": -0.47292139477212913, - "enthalpy_of_reaction_ref": -0.7743666801543441, - "enthalpy_of_reaction_abs_error": 0.30144528538221493 - }, - "006669": { - "activation_energy_pred": 69.90228616158129, - "activation_energy_ref": 73.6333109602565, - "activation_energy_abs_error": 3.7310247986752074, - "enthalpy_of_reaction_pred": 30.176889000169467, - "enthalpy_of_reaction_ref": 29.37502544905874, - "enthalpy_of_reaction_abs_error": 0.8018635511107277 - }, - "008535": { - "activation_energy_pred": 55.647084118973, - "activation_energy_ref": 57.0075956438086, - "activation_energy_abs_error": 1.3605115248356014, - "enthalpy_of_reaction_pred": 18.849295591877308, - "enthalpy_of_reaction_ref": 17.90808045299491, - "enthalpy_of_reaction_abs_error": 0.9412151388823986 - }, - "011418": { - "activation_energy_pred": 45.67069469578564, - "activation_energy_ref": 44.51050822873367, - "activation_energy_abs_error": 1.1601864670519717, - "enthalpy_of_reaction_pred": 10.404270685161464, - "enthalpy_of_reaction_ref": 11.524879178614356, - "enthalpy_of_reaction_abs_error": 1.1206084934528917 - }, - "002833": { - "activation_energy_pred": 84.9456905288389, - "activation_energy_ref": 87.19524683601048, - "activation_energy_abs_error": 2.249556307171588, - "enthalpy_of_reaction_pred": 1.1372633541177493, - "enthalpy_of_reaction_ref": 0.9780145186377922, - "enthalpy_of_reaction_abs_error": 0.15924883547995705 - }, - "000758": { - "activation_energy_pred": 53.05727648088941, - "activation_energy_ref": 55.21575232085888, - "activation_energy_abs_error": 2.1584758399694692, - "enthalpy_of_reaction_pred": 3.749591058585793, - "enthalpy_of_reaction_ref": 4.667758293886436, - "enthalpy_of_reaction_abs_error": 0.9181672353006434 - }, - "005018": { - "activation_energy_pred": 86.45453497883864, - "activation_energy_ref": 87.04351737254183, - "activation_energy_abs_error": 0.5889823937031906, - "enthalpy_of_reaction_pred": -4.909374479117105, - "enthalpy_of_reaction_ref": -6.093341794970911, - "enthalpy_of_reaction_abs_error": 1.1839673158538062 - }, - "005824": { - "activation_energy_pred": 92.71511344306055, - "activation_energy_ref": 95.41663777540089, - "activation_energy_abs_error": 2.701524332340341, - "enthalpy_of_reaction_pred": 81.90548156239674, - "enthalpy_of_reaction_ref": 76.8434650125273, - "enthalpy_of_reaction_abs_error": 5.0620165498694405 - }, - "008707": { - "activation_energy_pred": 86.54461524449289, - "activation_energy_ref": 91.26076284886221, - "activation_energy_abs_error": 4.716147604369326, - "enthalpy_of_reaction_pred": -8.816606002656044, - "enthalpy_of_reaction_ref": -9.508293847786263, - "enthalpy_of_reaction_abs_error": 0.6916878451302182 - }, - "000932": { - "activation_energy_pred": 109.47004285806906, - "activation_energy_ref": 112.00949487721664, - "activation_energy_abs_error": 2.539452019147575, - "enthalpy_of_reaction_pred": 73.55053692130605, - "enthalpy_of_reaction_ref": 72.9386990997591, - "enthalpy_of_reaction_abs_error": 0.611837821546942 - }, - "002659": { - "activation_energy_pred": 110.1231247842079, - "activation_energy_ref": 110.48790575590101, - "activation_energy_abs_error": 0.36478097169310786, - "enthalpy_of_reaction_pred": 66.46797603284358, - "enthalpy_of_reaction_ref": 56.84160577703733, - "enthalpy_of_reaction_abs_error": 9.62637025580625 - }, - "008363": { - "activation_energy_pred": 71.25349014665699, - "activation_energy_ref": 78.15756028995384, - "activation_energy_abs_error": 6.904070143296849, - "enthalpy_of_reaction_pred": 4.7742540806066245, - "enthalpy_of_reaction_ref": 5.2933883542136755, - "enthalpy_of_reaction_abs_error": 0.519134273607051 - }, - "011840": { - "activation_energy_pred": 63.506587298878, - "activation_energy_ref": 64.08288801045273, - "activation_energy_abs_error": 0.5763007115747314, - "enthalpy_of_reaction_pred": 62.31302377869724, - "enthalpy_of_reaction_ref": 61.89148017804837, - "enthalpy_of_reaction_abs_error": 0.4215436006488744 - }, - "009083": { - "activation_energy_pred": 72.17681286981679, - "activation_energy_ref": 71.28333330934402, - "activation_energy_abs_error": 0.8934795604727697, - "enthalpy_of_reaction_pred": 73.30281619069865, - "enthalpy_of_reaction_ref": 58.764278545451816, - "enthalpy_of_reaction_abs_error": 14.538537645246834 - }, - "008151": { - "activation_energy_pred": 50.50124894245528, - "activation_energy_ref": 53.37561128975358, - "activation_energy_abs_error": 2.8743623472983018, - "enthalpy_of_reaction_pred": 22.238565587816993, - "enthalpy_of_reaction_ref": 4.1327274206560105, - "enthalpy_of_reaction_abs_error": 18.105838167160982 - }, - "010992": { - "activation_energy_pred": 68.30336144589819, - "activation_energy_ref": 70.03237646407797, - "activation_energy_abs_error": 1.7290150181797799, - "enthalpy_of_reaction_pred": 59.90337667198037, - "enthalpy_of_reaction_ref": 61.555061254417524, - "enthalpy_of_reaction_abs_error": 1.6516845824371558 - }, - "007925": { - "activation_energy_pred": 92.03951145050814, - "activation_energy_ref": 96.105500268779, - "activation_energy_abs_error": 4.065988818270853, - "enthalpy_of_reaction_pred": 54.22831993462751, - "enthalpy_of_reaction_ref": 53.322044510161504, - "enthalpy_of_reaction_abs_error": 0.9062754244660027 - }, - "007119": { - "activation_energy_pred": 99.11081230576383, - "activation_energy_ref": 101.69804515689611, - "activation_energy_abs_error": 2.587232851132285, - "enthalpy_of_reaction_pred": -2.3646069739188533, - "enthalpy_of_reaction_ref": -1.4398413943708874, - "enthalpy_of_reaction_abs_error": 0.9247655795479659 - }, - "003324": { - "activation_energy_pred": 82.44596315640956, - "activation_energy_ref": 91.01578849300859, - "activation_energy_abs_error": 8.569825336599024, - "enthalpy_of_reaction_pred": 21.855724458699115, - "enthalpy_of_reaction_ref": 22.50609458546387, - "enthalpy_of_reaction_abs_error": 0.6503701267647557 - }, - "007784": { - "activation_energy_pred": 68.94518333883025, - "activation_energy_ref": 72.58108497760259, - "activation_energy_abs_error": 3.6359016387723386, - "enthalpy_of_reaction_pred": 63.57414749811869, - "enthalpy_of_reaction_ref": 67.42786667260225, - "enthalpy_of_reaction_abs_error": 3.853719174483558 - }, - "010733": { - "activation_energy_pred": 78.88779266239726, - "activation_energy_ref": 81.85580619075336, - "activation_energy_abs_error": 2.9680135283560958, - "enthalpy_of_reaction_pred": 37.74363131663995, - "enthalpy_of_reaction_ref": 38.838550827349536, - "enthalpy_of_reaction_abs_error": 1.0949195107095875 - }, - "006656": { - "activation_energy_pred": 76.3430251571408, - "activation_energy_ref": 79.60997007112019, - "activation_energy_abs_error": 3.266944913979387, - "enthalpy_of_reaction_pred": 69.72212563024368, - "enthalpy_of_reaction_ref": 72.97901030693902, - "enthalpy_of_reaction_abs_error": 3.2568846766953357 - }, - "004101": { - "activation_energy_pred": 92.76015357588767, - "activation_energy_ref": 95.47173341893358, - "activation_energy_abs_error": 2.711579843045911, - "enthalpy_of_reaction_pred": 75.57734289893415, - "enthalpy_of_reaction_ref": 48.251609134458704, - "enthalpy_of_reaction_abs_error": 27.325733764475444 - }, - "001473": { - "activation_energy_pred": 100.51831645690254, - "activation_energy_ref": 100.45897083060117, - "activation_energy_abs_error": 0.05934562630136497, - "enthalpy_of_reaction_pred": 56.54788677569013, - "enthalpy_of_reaction_ref": 61.90007718303241, - "enthalpy_of_reaction_abs_error": 5.3521904073422775 - }, - "004333": { - "activation_energy_pred": 82.71620395345963, - "activation_energy_ref": 85.12060439353809, - "activation_energy_abs_error": 2.4044004400784615, - "enthalpy_of_reaction_pred": 55.579523919703206, - "enthalpy_of_reaction_ref": 51.75832020002417, - "enthalpy_of_reaction_abs_error": 3.8212037196790334 - }, - "001641": { - "activation_energy_pred": 55.219202857027994, - "activation_energy_ref": 62.307569646887714, - "activation_energy_abs_error": 7.08836678985972, - "enthalpy_of_reaction_pred": 50.20848807902075, - "enthalpy_of_reaction_ref": 46.997312872175826, - "enthalpy_of_reaction_abs_error": 3.2111752068449277 - }, - "000793": { - "activation_energy_pred": 69.85724602875416, - "activation_energy_ref": 72.20158188260393, - "activation_energy_abs_error": 2.3443358538497705, - "enthalpy_of_reaction_pred": 54.2958801338973, - "enthalpy_of_reaction_ref": 50.640070245746756, - "enthalpy_of_reaction_abs_error": 3.655809888150543 - }, - "003116": { - "activation_energy_pred": 76.2191647918371, - "activation_energy_ref": 77.41286031130585, - "activation_energy_abs_error": 1.193695519468747, - "enthalpy_of_reaction_pred": 69.7108655970078, - "enthalpy_of_reaction_ref": 67.26133256684989, - "enthalpy_of_reaction_abs_error": 2.449533030157909 - }, - "010501": { - "activation_energy_pred": 94.76443948710221, - "activation_energy_ref": 96.72098004998406, - "activation_energy_abs_error": 1.9565405628818553, - "enthalpy_of_reaction_pred": 4.886854412703542, - "enthalpy_of_reaction_ref": 5.136862898740219, - "enthalpy_of_reaction_abs_error": 0.2500084860366769 - }, - "006464": { - "activation_energy_pred": 94.29151809233008, - "activation_energy_ref": 96.97366637148662, - "activation_energy_abs_error": 2.682148279156536, - "enthalpy_of_reaction_pred": -11.935635201545665, - "enthalpy_of_reaction_ref": -13.137222921097418, - "enthalpy_of_reaction_abs_error": 1.2015877195517533 - }, - "004757": { - "activation_energy_pred": 78.78645236350712, - "activation_energy_ref": 81.05465351662133, - "activation_energy_abs_error": 2.2682011531142052, - "enthalpy_of_reaction_pred": 63.31516673430451, - "enthalpy_of_reaction_ref": 58.8914545053849, - "enthalpy_of_reaction_abs_error": 4.423712228919612 - }, - "005685": { - "activation_energy_pred": 71.02828948246315, - "activation_energy_ref": 71.15425718808547, - "activation_energy_abs_error": 0.1259677056223154, - "enthalpy_of_reaction_pred": 9.52598809482879, - "enthalpy_of_reaction_ref": 8.014413912314922, - "enthalpy_of_reaction_abs_error": 1.5115741825138684 - }, - "001225": { - "activation_energy_pred": 59.25029474587063, - "activation_energy_ref": 59.483067654800834, - "activation_energy_abs_error": 0.23277290893020108, - "enthalpy_of_reaction_pred": 57.155928569001844, - "enthalpy_of_reaction_ref": 49.3766988790012, - "enthalpy_of_reaction_abs_error": 7.779229690000648 - }, - "009048": { - "activation_energy_pred": 86.83737610795652, - "activation_energy_ref": 99.13219258317258, - "activation_energy_abs_error": 12.294816475216066, - "enthalpy_of_reaction_pred": 36.34738719870802, - "enthalpy_of_reaction_ref": 34.207788482657634, - "enthalpy_of_reaction_abs_error": 2.1395987160503864 - }, - "010959": { - "activation_energy_pred": 107.57835727895144, - "activation_energy_ref": 108.50231205005548, - "activation_energy_abs_error": 0.9239547711040359, - "enthalpy_of_reaction_pred": 73.41541652279557, - "enthalpy_of_reaction_ref": 70.89564724001684, - "enthalpy_of_reaction_abs_error": 2.519769282778725 - }, - "003572": { - "activation_energy_pred": 90.35050646914169, - "activation_energy_ref": 92.74280456753331, - "activation_energy_abs_error": 2.3922980983916204, - "enthalpy_of_reaction_pred": 65.06047188170487, - "enthalpy_of_reaction_ref": 64.17130785711925, - "enthalpy_of_reaction_abs_error": 0.8891640245856252 - }, - "006000": { - "activation_energy_pred": 37.50717061923933, - "activation_energy_ref": 38.55979355890304, - "activation_energy_abs_error": 1.0526229396637063, - "enthalpy_of_reaction_pred": 15.595145994477207, - "enthalpy_of_reaction_ref": 16.006108468427556, - "enthalpy_of_reaction_abs_error": 0.4109624739503488 - }, - "009874": { - "activation_energy_pred": 83.48188621166628, - "activation_energy_ref": 85.93970954828546, - "activation_energy_abs_error": 2.4578233366191853, - "enthalpy_of_reaction_pred": 14.210161909781164, - "enthalpy_of_reaction_ref": 16.924872038624017, - "enthalpy_of_reaction_abs_error": 2.714710128842853 - }, - "010165": { - "activation_energy_pred": 105.30383057071595, - "activation_energy_ref": 107.60124167357571, - "activation_energy_abs_error": 2.297411102859769, - "enthalpy_of_reaction_pred": 99.0657721729367, - "enthalpy_of_reaction_ref": 95.5018644775264, - "enthalpy_of_reaction_abs_error": 3.5639076954103075 - }, - "002692": { - "activation_energy_pred": 98.89687167483498, - "activation_energy_ref": 99.32603872392792, - "activation_energy_abs_error": 0.4291670490929391, - "enthalpy_of_reaction_pred": 15.696486293396447, - "enthalpy_of_reaction_ref": 14.871433454245562, - "enthalpy_of_reaction_abs_error": 0.8250528391508851 - }, - "003740": { - "activation_energy_pred": 89.14568291578325, - "activation_energy_ref": 90.3877416428295, - "activation_energy_abs_error": 1.242058727046242, - "enthalpy_of_reaction_pred": 25.33507472029305, - "enthalpy_of_reaction_ref": 25.420806771493517, - "enthalpy_of_reaction_abs_error": 0.08573205120046623 - }, - "011285": { - "activation_energy_pred": 86.99501657288056, - "activation_energy_ref": 89.54382771367091, - "activation_energy_abs_error": 2.548811140790349, - "enthalpy_of_reaction_pred": 35.221383877826156, - "enthalpy_of_reaction_ref": 25.114979874837445, - "enthalpy_of_reaction_abs_error": 10.106404002988711 - }, - "006232": { - "activation_energy_pred": 138.17186750785913, - "activation_energy_ref": 141.5925299829396, - "activation_energy_abs_error": 3.420662475080462, - "enthalpy_of_reaction_pred": 78.14463047057507, - "enthalpy_of_reaction_ref": 79.57765082429978, - "enthalpy_of_reaction_abs_error": 1.4330203537247144 - }, - "010357": { - "activation_energy_pred": 68.46100191085134, - "activation_energy_ref": 71.03971399739385, - "activation_energy_abs_error": 2.5787120865425095, - "enthalpy_of_reaction_pred": -6.643419593310682, - "enthalpy_of_reaction_ref": -4.5855817269475665, - "enthalpy_of_reaction_abs_error": 2.0578378663631156 - }, - "004565": { - "activation_energy_pred": 80.36285701277666, - "activation_energy_ref": 79.16388357972028, - "activation_energy_abs_error": 1.1989734330563806, - "enthalpy_of_reaction_pred": 62.639564741781214, - "enthalpy_of_reaction_ref": 61.49763334647287, - "enthalpy_of_reaction_abs_error": 1.1419313953083474 - }, - "001017": { - "activation_energy_pred": 74.7441004414577, - "activation_energy_ref": 77.9296223136771, - "activation_energy_abs_error": 3.1855218722193968, - "enthalpy_of_reaction_pred": 68.65242247536662, - "enthalpy_of_reaction_ref": 71.77172466815682, - "enthalpy_of_reaction_abs_error": 3.119302192790201 - }, - "005671": { - "activation_energy_pred": 128.6796595126507, - "activation_energy_ref": 138.9816745648568, - "activation_energy_abs_error": 10.302015052206116, - "enthalpy_of_reaction_pred": 117.62230690140859, - "enthalpy_of_reaction_ref": 118.35103579916176, - "enthalpy_of_reaction_abs_error": 0.7287288977531716 - }, - "000303": { - "activation_energy_pred": 113.4448345808778, - "activation_energy_ref": 117.36882186177536, - "activation_energy_abs_error": 3.9239872808975633, - "enthalpy_of_reaction_pred": 80.44167724522413, - "enthalpy_of_reaction_ref": 82.75582335540093, - "enthalpy_of_reaction_abs_error": 2.3141461101768073 - }, - "002454": { - "activation_energy_pred": 87.04005670570768, - "activation_energy_ref": 103.01089143956779, - "activation_energy_abs_error": 15.970834733860102, - "enthalpy_of_reaction_pred": 38.058912246488035, - "enthalpy_of_reaction_ref": 34.76307906326838, - "enthalpy_of_reaction_abs_error": 3.2958331832196563 - }, - "003586": { - "activation_energy_pred": 117.58852680178825, - "activation_energy_ref": 115.84045639139367, - "activation_energy_abs_error": 1.7480704103945754, - "enthalpy_of_reaction_pred": 102.50008230170351, - "enthalpy_of_reaction_ref": 98.15988877697964, - "enthalpy_of_reaction_abs_error": 4.3401935247238725 - }, - "009880": { - "activation_energy_pred": 55.80472458389704, - "activation_energy_ref": 51.49668848028523, - "activation_energy_abs_error": 4.308036103611812, - "enthalpy_of_reaction_pred": -22.182265421753982, - "enthalpy_of_reaction_ref": -26.683674310857896, - "enthalpy_of_reaction_abs_error": 4.501408889103914 - }, - "011043": { - "activation_energy_pred": 95.77784247591626, - "activation_energy_ref": 95.58011647488456, - "activation_energy_abs_error": 0.1977260010316968, - "enthalpy_of_reaction_pred": 38.03639218007447, - "enthalpy_of_reaction_ref": 34.55650420699385, - "enthalpy_of_reaction_abs_error": 3.479887973080622 - }, - "010191": { - "activation_energy_pred": 102.06094100652263, - "activation_energy_ref": 105.36632829718292, - "activation_energy_abs_error": 3.305387290660292, - "enthalpy_of_reaction_pred": 61.65994185258751, - "enthalpy_of_reaction_ref": 62.87168225739151, - "enthalpy_of_reaction_abs_error": 1.2117404048040044 - }, - "008952": { - "activation_energy_pred": 89.8550650079851, - "activation_energy_ref": 95.34937516288483, - "activation_energy_abs_error": 5.494310154899722, - "enthalpy_of_reaction_pred": 20.9436617687752, - "enthalpy_of_reaction_ref": 21.893128042429453, - "enthalpy_of_reaction_abs_error": 0.9494662736542523 - }, - "007126": { - "activation_energy_pred": 128.76973977830494, - "activation_energy_ref": 132.56088352907682, - "activation_energy_abs_error": 3.79114375077188, - "enthalpy_of_reaction_pred": 99.15585243859095, - "enthalpy_of_reaction_ref": 96.83108599577099, - "enthalpy_of_reaction_abs_error": 2.324766442819964 - }, - "002666": { - "activation_energy_pred": 58.70981315182871, - "activation_energy_ref": 58.29297778301407, - "activation_energy_abs_error": 0.41683536881464534, - "enthalpy_of_reaction_pred": 52.78703568386845, - "enthalpy_of_reaction_ref": 35.726557827496435, - "enthalpy_of_reaction_abs_error": 17.060477856372017 - }, - "011271": { - "activation_energy_pred": 97.4668474572536, - "activation_energy_ref": 102.03380437986925, - "activation_energy_abs_error": 4.5669569226156455, - "enthalpy_of_reaction_pred": 70.12748682577512, - "enthalpy_of_reaction_ref": 70.03977134916931, - "enthalpy_of_reaction_abs_error": 0.08771547660580836 - }, - "007314": { - "activation_energy_pred": 82.55856348853558, - "activation_energy_ref": 85.3431778542581, - "activation_energy_abs_error": 2.7846143657225184, - "enthalpy_of_reaction_pred": 24.83963325910736, - "enthalpy_of_reaction_ref": 24.692425176122924, - "enthalpy_of_reaction_abs_error": 0.14720808298443444 - }, - "004591": { - "activation_energy_pred": 94.7081393210683, - "activation_energy_ref": 96.71072139995522, - "activation_energy_abs_error": 2.002582078886917, - "enthalpy_of_reaction_pred": 86.96123647326021, - "enthalpy_of_reaction_ref": 87.40489780638018, - "enthalpy_of_reaction_abs_error": 0.44366133311996236 - }, - "005443": { - "activation_energy_pred": 81.9280016288103, - "activation_energy_ref": 83.97468723380007, - "activation_energy_abs_error": 2.0466856049897615, - "enthalpy_of_reaction_pred": 10.53939108364284, - "enthalpy_of_reaction_ref": 11.865310899738688, - "enthalpy_of_reaction_abs_error": 1.3259198160958476 - }, - "000131": { - "activation_energy_pred": 55.75968445104081, - "activation_energy_ref": 57.5542796185764, - "activation_energy_abs_error": 1.79459516753559, - "enthalpy_of_reaction_pred": 48.643343462958, - "enthalpy_of_reaction_ref": 41.527540584706, - "enthalpy_of_reaction_abs_error": 7.115802878251998 - }, - "008738": { - "activation_energy_pred": 88.12101989379153, - "activation_energy_ref": 89.1711409400159, - "activation_energy_abs_error": 1.0501210462243762, - "enthalpy_of_reaction_pred": 38.91467477037804, - "enthalpy_of_reaction_ref": 38.16755810880568, - "enthalpy_of_reaction_abs_error": 0.7471166615723632 - }, - "002202": { - "activation_energy_pred": 68.50604204364936, - "activation_energy_ref": 69.8716367179004, - "activation_energy_abs_error": 1.3655946742510423, - "enthalpy_of_reaction_pred": 52.528054920054274, - "enthalpy_of_reaction_ref": 51.15143522754079, - "enthalpy_of_reaction_abs_error": 1.3766196925134864 - }, - "007770": { - "activation_energy_pred": 51.841192894324195, - "activation_energy_ref": 53.80362519522896, - "activation_energy_abs_error": 1.9624323009047657, - "enthalpy_of_reaction_pred": 38.531833641260164, - "enthalpy_of_reaction_ref": 40.454854970186716, - "enthalpy_of_reaction_abs_error": 1.923021328926552 - }, - "011615": { - "activation_energy_pred": 60.88299956114497, - "activation_energy_ref": 60.44782854634104, - "activation_energy_abs_error": 0.4351710148039274, - "enthalpy_of_reaction_pred": 50.33234844429535, - "enthalpy_of_reaction_ref": 46.569695552723715, - "enthalpy_of_reaction_abs_error": 3.7626528915716335 - }, - "005027": { - "activation_energy_pred": 90.86846799677005, - "activation_energy_ref": 93.10674655777984, - "activation_energy_abs_error": 2.2382785610097926, - "enthalpy_of_reaction_pred": 64.1821892914013, - "enthalpy_of_reaction_ref": 65.11268172247219, - "enthalpy_of_reaction_abs_error": 0.9304924310708884 - }, - "001487": { - "activation_energy_pred": 68.51730207688524, - "activation_energy_ref": 70.09559195445036, - "activation_energy_abs_error": 1.578289877565112, - "enthalpy_of_reaction_pred": 62.84224533953238, - "enthalpy_of_reaction_ref": 64.76698274980299, - "enthalpy_of_reaction_abs_error": 1.924737410270609 - }, - "000555": { - "activation_energy_pred": 83.23416548105888, - "activation_energy_ref": 82.93362508359132, - "activation_energy_abs_error": 0.30054039746755734, - "enthalpy_of_reaction_pred": 51.45835176520632, - "enthalpy_of_reaction_ref": 39.43929994961945, - "enthalpy_of_reaction_abs_error": 12.019051815586863 - }, - "005215": { - "activation_energy_pred": 75.13820160378236, - "activation_energy_ref": 77.3368674107478, - "activation_energy_abs_error": 2.198665806965437, - "enthalpy_of_reaction_pred": 13.5120398508152, - "enthalpy_of_reaction_ref": 13.17678161888034, - "enthalpy_of_reaction_abs_error": 0.3352582319348585 - }, - "000767": { - "activation_energy_pred": 68.15698101418093, - "activation_energy_ref": 70.52279900820577, - "activation_energy_abs_error": 2.3658179940248374, - "enthalpy_of_reaction_pred": 63.337686800718075, - "enthalpy_of_reaction_ref": 64.07611693246872, - "enthalpy_of_reaction_abs_error": 0.738430131750647 - }, - "002030": { - "activation_energy_pred": 120.98905683090561, - "activation_energy_ref": 123.80205007217592, - "activation_energy_abs_error": 2.8129932412703056, - "enthalpy_of_reaction_pred": 61.6036416865536, - "enthalpy_of_reaction_ref": 62.782903789076954, - "enthalpy_of_reaction_abs_error": 1.179262102523353 - }, - "007542": { - "activation_energy_pred": 90.55318706692196, - "activation_energy_ref": 91.80392618180485, - "activation_energy_abs_error": 1.2507391148828901, - "enthalpy_of_reaction_pred": -7.859503179905005, - "enthalpy_of_reaction_ref": -7.281587730249157, - "enthalpy_of_reaction_abs_error": 0.5779154496558476 - }, - "006490": { - "activation_energy_pred": 32.203694977768464, - "activation_energy_ref": 13.814257175079547, - "activation_energy_abs_error": 18.389437802688917, - "enthalpy_of_reaction_pred": -0.4504013283876702, - "enthalpy_of_reaction_ref": -10.465369631012436, - "enthalpy_of_reaction_abs_error": 10.014968302624766 - }, - "011427": { - "activation_energy_pred": 139.26409072912065, - "activation_energy_ref": 144.07043070651707, - "activation_energy_abs_error": 4.806339977396419, - "enthalpy_of_reaction_pred": 56.43528644359321, - "enthalpy_of_reaction_ref": 56.19767572134151, - "enthalpy_of_reaction_abs_error": 0.2376107222517021 - }, - "010555": { - "activation_energy_pred": 89.13442288257647, - "activation_energy_ref": 93.83051351131871, - "activation_energy_abs_error": 4.69609062874224, - "enthalpy_of_reaction_pred": 49.92698724876391, - "enthalpy_of_reaction_ref": 53.17495271805092, - "enthalpy_of_reaction_abs_error": 3.24796546928701 - }, - "011487": { - "activation_energy_pred": 135.99868109851377, - "activation_energy_ref": 138.94321294187102, - "activation_energy_abs_error": 2.944531843357254, - "enthalpy_of_reaction_pred": 12.363516463490669, - "enthalpy_of_reaction_ref": 12.057839772693114, - "enthalpy_of_reaction_abs_error": 0.30567669079755433 - }, - "006430": { - "activation_energy_pred": 94.11135756096337, - "activation_energy_ref": 95.5871258181869, - "activation_energy_abs_error": 1.4757682572235353, - "enthalpy_of_reaction_pred": -4.211252420180244, - "enthalpy_of_reaction_ref": -3.836644051480107, - "enthalpy_of_reaction_abs_error": 0.37460836870013736 - }, - "003142": { - "activation_energy_pred": 87.10761690497748, - "activation_energy_ref": 88.85560339738731, - "activation_energy_abs_error": 1.7479864924098365, - "enthalpy_of_reaction_pred": 80.08135618254892, - "enthalpy_of_reaction_ref": 43.69218030717457, - "enthalpy_of_reaction_abs_error": 36.38917587537435 - }, - "009478": { - "activation_energy_pred": 47.494820075662574, - "activation_energy_ref": 51.18717107499833, - "activation_energy_abs_error": 3.6923509993357584, - "enthalpy_of_reaction_pred": 7.20642125379527, - "enthalpy_of_reaction_ref": 8.572137974580983, - "enthalpy_of_reaction_abs_error": 1.3657167207857128 - }, - "002090": { - "activation_energy_pred": 47.134499012929155, - "activation_energy_ref": 48.5180545419862, - "activation_energy_abs_error": 1.3835555290570483, - "enthalpy_of_reaction_pred": 15.75278645940125, - "enthalpy_of_reaction_ref": 15.859821582649602, - "enthalpy_of_reaction_abs_error": 0.10703512324835174 - }, - "001615": { - "activation_energy_pred": 55.28676305626868, - "activation_energy_ref": 55.749250627734, - "activation_energy_abs_error": 0.46248757146531716, - "enthalpy_of_reaction_pred": 14.255202042608289, - "enthalpy_of_reaction_ref": 14.949083795421757, - "enthalpy_of_reaction_abs_error": 0.6938817528134678 - }, - "004367": { - "activation_energy_pred": 71.92909213920939, - "activation_energy_ref": 72.58625916953315, - "activation_energy_abs_error": 0.6571670303237624, - "enthalpy_of_reaction_pred": 17.745812337409006, - "enthalpy_of_reaction_ref": 18.860735683207167, - "enthalpy_of_reaction_abs_error": 1.1149233457981609 - }, - "001427": { - "activation_energy_pred": 66.32159560111177, - "activation_energy_ref": 67.97339421020297, - "activation_energy_abs_error": 1.6517986090912018, - "enthalpy_of_reaction_pred": 55.35432325552392, - "enthalpy_of_reaction_ref": 55.880660644965246, - "enthalpy_of_reaction_abs_error": 0.5263373894413235 - }, - "004969": { - "activation_energy_pred": 70.19504702501581, - "activation_energy_ref": 72.49622988660121, - "activation_energy_abs_error": 2.301182861585403, - "enthalpy_of_reaction_pred": 15.921686957561178, - "enthalpy_of_reaction_ref": 15.932747028709855, - "enthalpy_of_reaction_abs_error": 0.011060071148676798 - }, - "005087": { - "activation_energy_pred": 58.57469275328913, - "activation_energy_ref": 60.805835740378825, - "activation_energy_abs_error": 2.2311429870896973, - "enthalpy_of_reaction_pred": -8.749045803415356, - "enthalpy_of_reaction_ref": -7.072069164394634, - "enthalpy_of_reaction_abs_error": 1.6769766390207224 - }, - "004155": { - "activation_energy_pred": 104.22286738269031, - "activation_energy_ref": 105.14736477279803, - "activation_energy_abs_error": 0.9244973901077174, - "enthalpy_of_reaction_pred": 4.064871988462983, - "enthalpy_of_reaction_ref": 3.9743959302140865, - "enthalpy_of_reaction_abs_error": 0.09047605824889615 - }, - "010767": { - "activation_energy_pred": 88.45882089005318, - "activation_energy_ref": 90.05726968901581, - "activation_energy_abs_error": 1.598448798962636, - "enthalpy_of_reaction_pred": 1.689004981337348, - "enthalpy_of_reaction_ref": 2.3711185070569627, - "enthalpy_of_reaction_abs_error": 0.6821135257196147 - }, - "006602": { - "activation_energy_pred": 47.65246054058662, - "activation_energy_ref": 49.25045828468865, - "activation_energy_abs_error": 1.597997744102031, - "enthalpy_of_reaction_pred": 13.151718788139988, - "enthalpy_of_reaction_ref": 14.315176069794688, - "enthalpy_of_reaction_abs_error": 1.1634572816547006 - }, - "008798": { - "activation_energy_pred": 90.01270547290915, - "activation_energy_ref": 92.02235280914465, - "activation_energy_abs_error": 2.0096473362355027, - "enthalpy_of_reaction_pred": 32.94685716959066, - "enthalpy_of_reaction_ref": 33.688739020057255, - "enthalpy_of_reaction_abs_error": 0.7418818504665978 - }, - "003370": { - "activation_energy_pred": 72.2894132019137, - "activation_energy_ref": 75.333910643938, - "activation_energy_abs_error": 3.0444974420242943, - "enthalpy_of_reaction_pred": 29.276086343452334, - "enthalpy_of_reaction_ref": 31.21362425017287, - "enthalpy_of_reaction_abs_error": 1.9375379067205358 - }, - "000191": { - "activation_energy_pred": 85.53121225570794, - "activation_energy_ref": 86.89305949420668, - "activation_energy_abs_error": 1.36184723849874, - "enthalpy_of_reaction_pred": 25.357594786706613, - "enthalpy_of_reaction_ref": 22.837695366033586, - "enthalpy_of_reaction_abs_error": 2.5198994206730276 - }, - "001043": { - "activation_energy_pred": 84.96821059525246, - "activation_energy_ref": 89.14497034464148, - "activation_energy_abs_error": 4.176759749389021, - "enthalpy_of_reaction_pred": 52.43797465440002, - "enthalpy_of_reaction_ref": 41.16310405428521, - "enthalpy_of_reaction_abs_error": 11.27487060011481 - }, - "004531": { - "activation_energy_pred": 63.45028713281499, - "activation_energy_ref": 64.46025041979738, - "activation_energy_abs_error": 1.0099632869823836, - "enthalpy_of_reaction_pred": 6.508299194800202, - "enthalpy_of_reaction_ref": 5.841876042104559, - "enthalpy_of_reaction_abs_error": 0.6664231526956428 - }, - "006266": { - "activation_energy_pred": 75.64490309820394, - "activation_energy_ref": 76.4364288735378, - "activation_energy_abs_error": 0.7915257753338665, - "enthalpy_of_reaction_pred": 22.598886650521308, - "enthalpy_of_reaction_ref": 22.875073531264206, - "enthalpy_of_reaction_abs_error": 0.2761868807428982 - }, - "010303": { - "activation_energy_pred": 95.5639018449292, - "activation_energy_ref": 104.04942347167525, - "activation_energy_abs_error": 8.48552162674605, - "enthalpy_of_reaction_pred": 21.630523794534383, - "enthalpy_of_reaction_ref": 14.529995082499227, - "enthalpy_of_reaction_abs_error": 7.100528712035157 - }, - "003714": { - "activation_energy_pred": 112.91561302004266, - "activation_energy_ref": 117.17849240943906, - "activation_energy_abs_error": 4.262879389396403, - "enthalpy_of_reaction_pred": 61.727502051828196, - "enthalpy_of_reaction_ref": 56.41867777297739, - "enthalpy_of_reaction_abs_error": 5.308824278850807 - }, - "009820": { - "activation_energy_pred": 118.00514803049737, - "activation_energy_ref": 120.92453928189934, - "activation_energy_abs_error": 2.9193912514019758, - "enthalpy_of_reaction_pred": 77.58162881011958, - "enthalpy_of_reaction_ref": 74.82890515663894, - "enthalpy_of_reaction_abs_error": 2.7527236534806434 - }, - "006054": { - "activation_energy_pred": 53.75539853985538, - "activation_energy_ref": 56.433715534891235, - "activation_energy_abs_error": 2.678316995035857, - "enthalpy_of_reaction_pred": 18.635354960919358, - "enthalpy_of_reaction_ref": 16.934397318342235, - "enthalpy_of_reaction_abs_error": 1.700957642577123 - }, - "007186": { - "activation_energy_pred": 101.30651878155186, - "activation_energy_ref": 102.45649311458692, - "activation_energy_abs_error": 1.1499743330350611, - "enthalpy_of_reaction_pred": 124.19816629547859, - "enthalpy_of_reaction_ref": 72.51050296559697, - "enthalpy_of_reaction_abs_error": 51.687663329881616 - }, - "010131": { - "activation_energy_pred": 112.35261135958717, - "activation_energy_ref": 125.26354129554238, - "activation_energy_abs_error": 12.91092993595521, - "enthalpy_of_reaction_pred": 57.26852890106966, - "enthalpy_of_reaction_ref": 59.61275459374883, - "enthalpy_of_reaction_abs_error": 2.3442256926791742 - }, - "006868": { - "activation_energy_pred": 81.9955618280801, - "activation_energy_ref": 79.1724609436933, - "activation_energy_abs_error": 2.823100884386804, - "enthalpy_of_reaction_pred": 58.462092421221314, - "enthalpy_of_reaction_ref": 58.87878276777337, - "enthalpy_of_reaction_abs_error": 0.41669034655205905 - }, - "003526": { - "activation_energy_pred": 56.43528644359321, - "activation_energy_ref": 56.84337183961179, - "activation_energy_abs_error": 0.40808539601857774, - "enthalpy_of_reaction_pred": 33.17205783375539, - "enthalpy_of_reaction_ref": 31.362755071546417, - "enthalpy_of_reaction_abs_error": 1.8093027622089721 - }, - "001271": { - "activation_energy_pred": 49.352725555130746, - "activation_energy_ref": 49.89098234454286, - "activation_energy_abs_error": 0.5382567894121166, - "enthalpy_of_reaction_pred": 16.529728750843788, - "enthalpy_of_reaction_ref": 15.997284493292682, - "enthalpy_of_reaction_abs_error": 0.5324442575511057 - }, - "004703": { - "activation_energy_pred": 108.54672013490926, - "activation_energy_ref": 112.29762293258682, - "activation_energy_abs_error": 3.750902797677554, - "enthalpy_of_reaction_pred": 55.18542275737855, - "enthalpy_of_reaction_ref": 54.580117563629756, - "enthalpy_of_reaction_abs_error": 0.6053051937487908 - }, - "000165": { - "activation_energy_pred": 82.37840295716887, - "activation_energy_ref": 83.19516380646382, - "activation_energy_abs_error": 0.8167608492949512, - "enthalpy_of_reaction_pred": 36.59510792931542, - "enthalpy_of_reaction_ref": 36.53510268844548, - "enthalpy_of_reaction_abs_error": 0.06000524086994119 - }, - "000959": { - "activation_energy_pred": 143.2839225847856, - "activation_energy_ref": 149.05381150785252, - "activation_energy_abs_error": 5.769888923066901, - "enthalpy_of_reaction_pred": 133.61155405821046, - "enthalpy_of_reaction_ref": 137.1752018003608, - "enthalpy_of_reaction_abs_error": 3.5636477421503514 - }, - "005417": { - "activation_energy_pred": 66.10765497016837, - "activation_energy_ref": 67.95047731406521, - "activation_energy_abs_error": 1.8428223438968416, - "enthalpy_of_reaction_pred": -0.6530819261097349, - "enthalpy_of_reaction_ref": -2.000490842910949, - "enthalpy_of_reaction_abs_error": 1.3474089168012142 - }, - "006292": { - "activation_energy_pred": 88.9317422848253, - "activation_energy_ref": 90.97468505517463, - "activation_energy_abs_error": 2.0429427703493275, - "enthalpy_of_reaction_pred": 83.86472734078416, - "enthalpy_of_reaction_ref": 84.99587741473806, - "enthalpy_of_reaction_abs_error": 1.1311500739539042 - }, - "011225": { - "activation_energy_pred": 103.41214499162743, - "activation_energy_ref": 107.87540808285121, - "activation_energy_abs_error": 4.46326309122378, - "enthalpy_of_reaction_pred": 19.637497916526627, - "enthalpy_of_reaction_ref": 20.311224093136843, - "enthalpy_of_reaction_abs_error": 0.6737261766102165 - }, - "007340": { - "activation_energy_pred": 70.28512729067006, - "activation_energy_ref": 69.34184040297987, - "activation_energy_abs_error": 0.9432868876901921, - "enthalpy_of_reaction_pred": 32.22621504421113, - "enthalpy_of_reaction_ref": 34.57191427031648, - "enthalpy_of_reaction_abs_error": 2.345699226105353 - }, - "002632": { - "activation_energy_pred": 75.19450176981627, - "activation_energy_ref": 76.53284162186901, - "activation_energy_abs_error": 1.3383398520527408, - "enthalpy_of_reaction_pred": 28.127562956127804, - "enthalpy_of_reaction_ref": 27.974037180887535, - "enthalpy_of_reaction_abs_error": 0.15352577524026856 - }, - "008308": { - "activation_energy_pred": 154.532695760543, - "activation_energy_ref": 156.18161066510947, - "activation_energy_abs_error": 1.6489149045664817, - "enthalpy_of_reaction_pred": 134.06195538656902, - "enthalpy_of_reaction_ref": 136.0719666412624, - "enthalpy_of_reaction_abs_error": 2.0100112546933815 - }, - "011017": { - "activation_energy_pred": 127.98153745371383, - "activation_energy_ref": 131.93701720965328, - "activation_energy_abs_error": 3.95547975593945, - "enthalpy_of_reaction_pred": 28.195123155397596, - "enthalpy_of_reaction_ref": 28.07281965596485, - "enthalpy_of_reaction_abs_error": 0.12230349943274632 - }, - "007172": { - "activation_energy_pred": 102.15102127220598, - "activation_energy_ref": 103.32184759841766, - "activation_energy_abs_error": 1.1708263262116816, - "enthalpy_of_reaction_pred": 12.926518123946153, - "enthalpy_of_reaction_ref": 15.3672203256574, - "enthalpy_of_reaction_abs_error": 2.4407022017112467 - }, - "008906": { - "activation_energy_pred": 106.65503455582075, - "activation_energy_ref": 108.94409577193437, - "activation_energy_abs_error": 2.2890612161136232, - "enthalpy_of_reaction_pred": 56.72804730705684, - "enthalpy_of_reaction_ref": 53.3718574027007, - "enthalpy_of_reaction_abs_error": 3.3561899043561425 - }, - "002400": { - "activation_energy_pred": 76.1628646258032, - "activation_energy_ref": 76.88825211909716, - "activation_energy_abs_error": 0.7253874932939652, - "enthalpy_of_reaction_pred": 45.24281343384064, - "enthalpy_of_reaction_ref": 41.23214477766305, - "enthalpy_of_reaction_abs_error": 4.010668656177586 - }, - "000357": { - "activation_energy_pred": 118.08396826297394, - "activation_energy_ref": 121.93816464816337, - "activation_energy_abs_error": 3.854196385189425, - "enthalpy_of_reaction_pred": 61.89640254995902, - "enthalpy_of_reaction_ref": 56.983715395123, - "enthalpy_of_reaction_abs_error": 4.912687154836021 - }, - "001285": { - "activation_energy_pred": 75.75750343027175, - "activation_energy_ref": 75.75372601291747, - "activation_energy_abs_error": 0.003777417354285717, - "enthalpy_of_reaction_pred": 18.894335724733537, - "enthalpy_of_reaction_ref": 18.329520757688442, - "enthalpy_of_reaction_abs_error": 0.5648149670450948 - }, - "005625": { - "activation_energy_pred": 56.975768037635135, - "activation_energy_ref": 62.034686996456, - "activation_energy_abs_error": 5.058918958820868, - "enthalpy_of_reaction_pred": 39.286255866260035, - "enthalpy_of_reaction_ref": 43.52878054839675, - "enthalpy_of_reaction_abs_error": 4.242524682136718 - }, - "007516": { - "activation_energy_pred": 84.54032933330745, - "activation_energy_ref": 85.46069311798783, - "activation_energy_abs_error": 0.9203637846803758, - "enthalpy_of_reaction_pred": 9.503468028415227, - "enthalpy_of_reaction_ref": 8.783652836282272, - "enthalpy_of_reaction_abs_error": 0.7198151921329554 - }, - "002858": { - "activation_energy_pred": 72.86367489554686, - "activation_energy_ref": 75.08876447597868, - "activation_energy_abs_error": 2.2250895804318134, - "enthalpy_of_reaction_pred": 54.52108079806203, - "enthalpy_of_reaction_ref": 55.39976645531715, - "enthalpy_of_reaction_abs_error": 0.8786856572551187 - }, - "011473": { - "activation_energy_pred": 65.62347354216035, - "activation_energy_ref": 66.94662559576682, - "activation_energy_abs_error": 1.3231520536064636, - "enthalpy_of_reaction_pred": 21.731864093395416, - "enthalpy_of_reaction_ref": 19.620602000533836, - "enthalpy_of_reaction_abs_error": 2.1112620928615797 - }, - "002064": { - "activation_energy_pred": 73.03257539367769, - "activation_energy_ref": 75.113692853658, - "activation_energy_abs_error": 2.0811174599803053, - "enthalpy_of_reaction_pred": 36.62888802893576, - "enthalpy_of_reaction_ref": 29.988343397388235, - "enthalpy_of_reaction_abs_error": 6.640544631547527 - }, - "000733": { - "activation_energy_pred": 108.5242000685248, - "activation_energy_ref": 110.2694050197606, - "activation_energy_abs_error": 1.7452049512357917, - "enthalpy_of_reaction_pred": 80.53175751090748, - "enthalpy_of_reaction_ref": 82.5300283866236, - "enthalpy_of_reaction_abs_error": 1.9982708757161163 - }, - "005241": { - "activation_energy_pred": 148.92519922245992, - "activation_energy_ref": 151.4950404536503, - "activation_energy_abs_error": 2.5698412311903667, - "enthalpy_of_reaction_pred": 96.56604480053647, - "enthalpy_of_reaction_ref": 96.74349596761749, - "enthalpy_of_reaction_abs_error": 0.17745116708101705 - }, - "004393": { - "activation_energy_pred": 109.74028365509002, - "activation_energy_ref": 112.8123592089105, - "activation_energy_abs_error": 3.0720755538204685, - "enthalpy_of_reaction_pred": 75.89262382878223, - "enthalpy_of_reaction_ref": 80.08869546256028, - "enthalpy_of_reaction_abs_error": 4.196071633778047 - }, - "000501": { - "activation_energy_pred": 75.40844240077422, - "activation_energy_ref": 78.35204931421322, - "activation_energy_abs_error": 2.943606913438998, - "enthalpy_of_reaction_pred": 71.74893160784268, - "enthalpy_of_reaction_ref": 71.69096200549393, - "enthalpy_of_reaction_abs_error": 0.057969602348748595 - }, - "005073": { - "activation_energy_pred": 102.8153632315516, - "activation_energy_ref": 110.2210180797556, - "activation_energy_abs_error": 7.405654848203994, - "enthalpy_of_reaction_pred": 48.29428243347502, - "enthalpy_of_reaction_ref": 43.76246431497566, - "enthalpy_of_reaction_abs_error": 4.531818118499359 - }, - "010793": { - "activation_energy_pred": 78.59503179896274, - "activation_energy_ref": 80.81346197598032, - "activation_energy_abs_error": 2.2184301770175807, - "enthalpy_of_reaction_pred": 24.817113192693796, - "enthalpy_of_reaction_ref": 24.35328606175608, - "enthalpy_of_reaction_abs_error": 0.463827130937716 - }, - "007724": { - "activation_energy_pred": 97.01644612889504, - "activation_energy_ref": 101.33331438733148, - "activation_energy_abs_error": 4.316868258436443, - "enthalpy_of_reaction_pred": 18.736695259809494, - "enthalpy_of_reaction_ref": 18.282949265267234, - "enthalpy_of_reaction_abs_error": 0.4537459945422597 - }, - "011641": { - "activation_energy_pred": 107.60087734539411, - "activation_energy_ref": 116.21211681060959, - "activation_energy_abs_error": 8.611239465215476, - "enthalpy_of_reaction_pred": 41.95488373679109, - "enthalpy_of_reaction_ref": 41.82545841499814, - "enthalpy_of_reaction_abs_error": 0.12942532179295085 - }, - "003384": { - "activation_energy_pred": 92.9853542400815, - "activation_energy_ref": 101.79312984427088, - "activation_energy_abs_error": 8.807775604189374, - "enthalpy_of_reaction_pred": 14.356542341498425, - "enthalpy_of_reaction_ref": 16.70946059425478, - "enthalpy_of_reaction_abs_error": 2.3529182527563535 - }, - "002256": { - "activation_energy_pred": 63.76556806266308, - "activation_energy_ref": 66.21274946490303, - "activation_energy_abs_error": 2.4471814022399485, - "enthalpy_of_reaction_pred": 38.757034305424895, - "enthalpy_of_reaction_ref": 40.36526111603598, - "enthalpy_of_reaction_abs_error": 1.608226810611086 - }, - "009023": { - "activation_energy_pred": 83.25668554750155, - "activation_energy_ref": 85.23176229622914, - "activation_energy_abs_error": 1.975076748727588, - "enthalpy_of_reaction_pred": 26.663758638955187, - "enthalpy_of_reaction_ref": 28.84457413983182, - "enthalpy_of_reaction_abs_error": 2.1808155008766335 - }, - "006857": { - "activation_energy_pred": 86.67973564303247, - "activation_energy_ref": 88.96494095787057, - "activation_energy_abs_error": 2.2852053148380946, - "enthalpy_of_reaction_pred": 10.291670353035443, - "enthalpy_of_reaction_ref": 10.502998737298185, - "enthalpy_of_reaction_abs_error": 0.21132838426274247 - }, - "007985": { - "activation_energy_pred": 123.50004423651262, - "activation_energy_ref": 125.79940719562, - "activation_energy_abs_error": 2.299362959107384, - "enthalpy_of_reaction_pred": 105.73171183269005, - "enthalpy_of_reaction_ref": 102.23378003298421, - "enthalpy_of_reaction_abs_error": 3.497931799705839 - }, - "003519": { - "activation_energy_pred": 95.72154230985325, - "activation_energy_ref": 100.05936446628766, - "activation_energy_abs_error": 4.337822156434413, - "enthalpy_of_reaction_pred": 11.192473009752575, - "enthalpy_of_reaction_ref": 12.099404492677422, - "enthalpy_of_reaction_abs_error": 0.9069314829248469 - }, - "010932": { - "activation_energy_pred": 132.28287013954832, - "activation_energy_ref": 137.33152149547823, - "activation_energy_abs_error": 5.0486513559299055, - "enthalpy_of_reaction_pred": 27.384400764334714, - "enthalpy_of_reaction_ref": 27.4390702508681, - "enthalpy_of_reaction_abs_error": 0.05466948653338477 - }, - "006259": { - "activation_energy_pred": 70.36394752314663, - "activation_energy_ref": 87.74143106228439, - "activation_energy_abs_error": 17.377483539137756, - "enthalpy_of_reaction_pred": -0.788202324649319, - "enthalpy_of_reaction_ref": 0.38819592076470144, - "enthalpy_of_reaction_abs_error": 1.1763982454140205 - }, - "009211": { - "activation_energy_pred": 87.60305836616317, - "activation_energy_ref": 91.97752234173822, - "activation_energy_abs_error": 4.374463975575054, - "enthalpy_of_reaction_pred": 46.14361609055777, - "enthalpy_of_reaction_ref": 38.6827944474353, - "enthalpy_of_reaction_abs_error": 7.460821643122472 - }, - "000992": { - "activation_energy_pred": 75.17198170340271, - "activation_energy_ref": 80.57182038552128, - "activation_energy_abs_error": 5.39983868211857, - "enthalpy_of_reaction_pred": 68.84384303994011, - "enthalpy_of_reaction_ref": 73.58192960789893, - "enthalpy_of_reaction_abs_error": 4.738086567958817 - }, - "001840": { - "activation_energy_pred": 78.54999166610651, - "activation_energy_ref": 79.86081879399717, - "activation_energy_abs_error": 1.3108271278906614, - "enthalpy_of_reaction_pred": 78.05455020492082, - "enthalpy_of_reaction_ref": 68.75084221281577, - "enthalpy_of_reaction_abs_error": 9.303707992105046 - }, - "010758": { - "activation_energy_pred": 78.05455020492082, - "activation_energy_ref": 83.77915365734953, - "activation_energy_abs_error": 5.72460345242871, - "enthalpy_of_reaction_pred": 17.475571540388046, - "enthalpy_of_reaction_ref": 19.782681353855878, - "enthalpy_of_reaction_abs_error": 2.3071098134678323 - }, - "009675": { - "activation_energy_pred": 99.87649456399959, - "activation_energy_ref": 102.65788191903266, - "activation_energy_abs_error": 2.7813873550330754, - "enthalpy_of_reaction_pred": 85.14837112659006, - "enthalpy_of_reaction_ref": 80.16519940682338, - "enthalpy_of_reaction_abs_error": 4.983171719766688 - }, - "001418": { - "activation_energy_pred": 95.98052307366743, - "activation_energy_ref": 98.6286402194819, - "activation_energy_abs_error": 2.648117145814467, - "enthalpy_of_reaction_pred": 7.679342648567399, - "enthalpy_of_reaction_ref": 8.235245469521033, - "enthalpy_of_reaction_abs_error": 0.5559028209536336 - }, - "005884": { - "activation_energy_pred": 84.86687029636232, - "activation_energy_ref": 86.88352919439785, - "activation_energy_abs_error": 2.01665889803553, - "enthalpy_of_reaction_pred": 69.59826526493998, - "enthalpy_of_reaction_ref": 69.03248859749874, - "enthalpy_of_reaction_abs_error": 0.5657766674412414 - }, - "004956": { - "activation_energy_pred": 87.14139700456872, - "activation_energy_ref": 91.5689443492738, - "activation_energy_abs_error": 4.42754734470509, - "enthalpy_of_reaction_pred": 52.64065525215119, - "enthalpy_of_reaction_ref": 56.40574781523901, - "enthalpy_of_reaction_abs_error": 3.765092563087819 - }, - "004358": { - "activation_energy_pred": 91.0261084616941, - "activation_energy_ref": 98.5870232906891, - "activation_energy_abs_error": 7.56091482899501, - "enthalpy_of_reaction_pred": -6.215538331394782, - "enthalpy_of_reaction_ref": -5.58511034437106, - "enthalpy_of_reaction_abs_error": 0.6304279870237224 - }, - "003941": { - "activation_energy_pred": 118.0501881633536, - "activation_energy_ref": 121.62205902123242, - "activation_energy_abs_error": 3.571870857878821, - "enthalpy_of_reaction_pred": -5.584976471669506, - "enthalpy_of_reaction_ref": -6.173400266532553, - "enthalpy_of_reaction_abs_error": 0.5884237948630471 - }, - "002893": { - "activation_energy_pred": 83.15534524861141, - "activation_energy_ref": 85.0890223448514, - "activation_energy_abs_error": 1.9336770962399896, - "enthalpy_of_reaction_pred": 64.9816516492574, - "enthalpy_of_reaction_ref": 64.11876360428869, - "enthalpy_of_reaction_abs_error": 0.8628880449687131 - }, - "008595": { - "activation_energy_pred": 63.45028713281499, - "activation_energy_ref": 68.80981071919086, - "activation_energy_abs_error": 5.359523586375872, - "enthalpy_of_reaction_pred": 51.098030702531105, - "enthalpy_of_reaction_ref": 48.05618267387035, - "enthalpy_of_reaction_abs_error": 3.041848028660752 - }, - "009447": { - "activation_energy_pred": 53.10231661374564, - "activation_energy_ref": 52.68902910288307, - "activation_energy_abs_error": 0.413287510862574, - "enthalpy_of_reaction_pred": 30.10932880092878, - "enthalpy_of_reaction_ref": 18.344118196255295, - "enthalpy_of_reaction_abs_error": 11.765210604673484 - }, - "008753": { - "activation_energy_pred": 60.01597700404818, - "activation_energy_ref": 70.0999380221474, - "activation_energy_abs_error": 10.083961018099217, - "enthalpy_of_reaction_pred": 27.204240232968004, - "enthalpy_of_reaction_ref": 23.305016839993186, - "enthalpy_of_reaction_abs_error": 3.899223392974818 - }, - "009681": { - "activation_energy_pred": 94.69687928786152, - "activation_energy_ref": 91.90909136930713, - "activation_energy_abs_error": 2.787787918554386, - "enthalpy_of_reaction_pred": 94.56175888935104, - "enthalpy_of_reaction_ref": 90.65904786405736, - "enthalpy_of_reaction_abs_error": 3.9027110252936836 - }, - "002269": { - "activation_energy_pred": 70.33016742352629, - "activation_energy_ref": 72.55539913327084, - "activation_energy_abs_error": 2.2252317097445484, - "enthalpy_of_reaction_pred": 68.21328118021484, - "enthalpy_of_reaction_ref": 67.47732370448648, - "enthalpy_of_reaction_abs_error": 0.7359574757283553 - }, - "005870": { - "activation_energy_pred": 82.69368388701696, - "activation_energy_ref": 85.31830883893417, - "activation_energy_abs_error": 2.6246249519172125, - "enthalpy_of_reaction_pred": 51.45835176520632, - "enthalpy_of_reaction_ref": 52.45656383418827, - "enthalpy_of_reaction_abs_error": 0.9982120689819567 - }, - "007529": { - "activation_energy_pred": 99.69633403263288, - "activation_energy_ref": 98.96143653112813, - "activation_energy_abs_error": 0.7348975015047472, - "enthalpy_of_reaction_pred": 38.070172279694816, - "enthalpy_of_reaction_ref": 36.44056889167405, - "enthalpy_of_reaction_abs_error": 1.6296033880207688 - }, - "002867": { - "activation_energy_pred": 85.11459102696972, - "activation_energy_ref": 85.42916290156427, - "activation_energy_abs_error": 0.3145718745945487, - "enthalpy_of_reaction_pred": 64.93661151640117, - "enthalpy_of_reaction_ref": 59.15152742888313, - "enthalpy_of_reaction_abs_error": 5.785084087518044 - }, - "008561": { - "activation_energy_pred": 112.37513142600073, - "activation_energy_ref": 128.62652295280714, - "activation_energy_abs_error": 16.2513915268064, - "enthalpy_of_reaction_pred": 46.6165374853299, - "enthalpy_of_reaction_ref": 46.83984219914419, - "enthalpy_of_reaction_abs_error": 0.22330471381428652 - }, - "003189": { - "activation_energy_pred": 100.3606759919785, - "activation_energy_ref": 104.41521090437891, - "activation_energy_abs_error": 4.054534912400413, - "enthalpy_of_reaction_pred": 89.81002487512887, - "enthalpy_of_reaction_ref": 92.34916462586261, - "enthalpy_of_reaction_abs_error": 2.5391397507337388 - }, - "000368": { - "activation_energy_pred": 105.72045179948327, - "activation_energy_ref": 105.84755607086117, - "activation_energy_abs_error": 0.12710427137790248, - "enthalpy_of_reaction_pred": 70.37520755638252, - "enthalpy_of_reaction_ref": 68.52070519240806, - "enthalpy_of_reaction_abs_error": 1.8545023639744613 - }, - "011028": { - "activation_energy_pred": 87.2202172370744, - "activation_energy_ref": 87.30020764362416, - "activation_energy_abs_error": 0.07999040654976852, - "enthalpy_of_reaction_pred": 64.14840919178096, - "enthalpy_of_reaction_ref": 56.63436086612637, - "enthalpy_of_reaction_abs_error": 7.514048325654585 - }, - "008939": { - "activation_energy_pred": 116.99174504171242, - "activation_energy_ref": 120.24166762124514, - "activation_energy_abs_error": 3.249922579532722, - "enthalpy_of_reaction_pred": 44.52217130846111, - "enthalpy_of_reaction_ref": 47.185819723352324, - "enthalpy_of_reaction_abs_error": 2.663648414891213 - }, - "011814": { - "activation_energy_pred": 89.83254494154244, - "activation_energy_ref": 99.9725567541027, - "activation_energy_abs_error": 10.14001181256026, - "enthalpy_of_reaction_pred": 71.38861054516747, - "enthalpy_of_reaction_ref": 73.62020548814326, - "enthalpy_of_reaction_abs_error": 2.2315949429757893 - }, - "007971": { - "activation_energy_pred": 105.8893522976141, - "activation_energy_ref": 111.51028299645986, - "activation_energy_abs_error": 5.620930698845768, - "enthalpy_of_reaction_pred": 67.60523938696133, - "enthalpy_of_reaction_ref": 65.56086127163144, - "enthalpy_of_reaction_abs_error": 2.0443781153298914 - }, - "008105": { - "activation_energy_pred": 129.42282170444378, - "activation_energy_ref": 129.64370748994406, - "activation_energy_abs_error": 0.22088578550028615, - "enthalpy_of_reaction_pred": 102.21858147144667, - "enthalpy_of_reaction_ref": 79.74610868576565, - "enthalpy_of_reaction_abs_error": 22.47247278568102 - }, - "008337": { - "activation_energy_pred": 95.86792274159961, - "activation_energy_ref": 94.03686258973903, - "activation_energy_abs_error": 1.8310601518605836, - "enthalpy_of_reaction_pred": 62.94358563842252, - "enthalpy_of_reaction_ref": 70.12761978580966, - "enthalpy_of_reaction_abs_error": 7.184034147387138 - }, - "001088": { - "activation_energy_pred": 42.990806792047806, - "activation_energy_ref": 45.12538785985089, - "activation_energy_abs_error": 2.134581067803083, - "enthalpy_of_reaction_pred": 22.06966508968617, - "enthalpy_of_reaction_ref": 23.315595645311987, - "enthalpy_of_reaction_abs_error": 1.2459305556258187 - }, - "000966": { - "activation_energy_pred": 89.39340364639065, - "activation_energy_ref": 91.09364202182041, - "activation_energy_abs_error": 1.7002383754297625, - "enthalpy_of_reaction_pred": 38.37419317633612, - "enthalpy_of_reaction_ref": 38.35189980323776, - "enthalpy_of_reaction_abs_error": 0.0222933730983641 - }, - "005428": { - "activation_energy_pred": 87.37785770199844, - "activation_energy_ref": 87.25297180691268, - "activation_energy_abs_error": 0.12488589508575387, - "enthalpy_of_reaction_pred": 22.520066418044735, - "enthalpy_of_reaction_ref": 23.142341289902106, - "enthalpy_of_reaction_abs_error": 0.6222748718573712 - }, - "005848": { - "activation_energy_pred": 79.92371571762487, - "activation_energy_ref": 81.69163660338381, - "activation_energy_abs_error": 1.7679208857589401, - "enthalpy_of_reaction_pred": 35.018703280045884, - "enthalpy_of_reaction_ref": 36.85693848071969, - "enthalpy_of_reaction_abs_error": 1.8382352006738074 - }, - "000506": { - "activation_energy_pred": 97.87220865278505, - "activation_energy_ref": 99.09883863604045, - "activation_energy_abs_error": 1.2266299832554068, - "enthalpy_of_reaction_pred": 60.87173952793819, - "enthalpy_of_reaction_ref": 51.61440417045378, - "enthalpy_of_reaction_abs_error": 9.257335357484408 - }, - "005074": { - "activation_energy_pred": 83.3129857135209, - "activation_energy_ref": 93.32754266071424, - "activation_energy_abs_error": 10.014556947193341, - "enthalpy_of_reaction_pred": 80.26151671388652, - "enthalpy_of_reaction_ref": 68.43410800963466, - "enthalpy_of_reaction_abs_error": 11.827408704251866 - }, - "007723": { - "activation_energy_pred": 113.86145580958691, - "activation_energy_ref": 122.9415094643191, - "activation_energy_abs_error": 9.080053654732183, - "enthalpy_of_reaction_pred": 27.069119834486628, - "enthalpy_of_reaction_ref": 25.461843128548935, - "enthalpy_of_reaction_abs_error": 1.607276705937693 - }, - "010794": { - "activation_energy_pred": 84.2025283370458, - "activation_energy_ref": 82.4950692076236, - "activation_energy_abs_error": 1.7074591294222046, - "enthalpy_of_reaction_pred": 19.70505811579642, - "enthalpy_of_reaction_ref": 20.239752962981584, - "enthalpy_of_reaction_abs_error": 0.5346948471851647 - }, - "011646": { - "activation_energy_pred": 88.81914195272839, - "activation_energy_ref": 91.21162245827145, - "activation_energy_abs_error": 2.3924805055430625, - "enthalpy_of_reaction_pred": 87.26525736990152, - "enthalpy_of_reaction_ref": 88.56305246721604, - "enthalpy_of_reaction_abs_error": 1.2977950973145198 - }, - "003383": { - "activation_energy_pred": 46.89803831555764, - "activation_energy_ref": 46.08001547775348, - "activation_energy_abs_error": 0.8180228378041647, - "enthalpy_of_reaction_pred": 22.531326451251516, - "enthalpy_of_reaction_ref": 18.28348929990898, - "enthalpy_of_reaction_abs_error": 4.247837151342537 - }, - "002251": { - "activation_energy_pred": 108.07379874016624, - "activation_energy_ref": 110.67489233991364, - "activation_energy_abs_error": 2.6010935997474007, - "enthalpy_of_reaction_pred": 74.85670077355462, - "enthalpy_of_reaction_ref": 76.193225663068, - "enthalpy_of_reaction_abs_error": 1.3365248895133846 - }, - "007511": { - "activation_energy_pred": 91.90439105202677, - "activation_energy_ref": 92.82105160757783, - "activation_energy_abs_error": 0.9166605555510614, - "enthalpy_of_reaction_pred": 25.80799611506518, - "enthalpy_of_reaction_ref": 25.83205487942905, - "enthalpy_of_reaction_abs_error": 0.024058764363871887 - }, - "011474": { - "activation_energy_pred": 84.42772900123964, - "activation_energy_ref": 87.73420867952518, - "activation_energy_abs_error": 3.306479678285541, - "enthalpy_of_reaction_pred": 18.71417519339593, - "enthalpy_of_reaction_ref": 19.0549286485184, - "enthalpy_of_reaction_abs_error": 0.34075345512246713 - }, - "008559": { - "activation_energy_pred": 57.96665096000652, - "activation_energy_ref": 59.19296595669584, - "activation_energy_abs_error": 1.2263149966893252, - "enthalpy_of_reaction_pred": -16.394608352333307, - "enthalpy_of_reaction_ref": -17.258926255715778, - "enthalpy_of_reaction_abs_error": 0.8643179033824708 - }, - "002063": { - "activation_energy_pred": 111.15904783940641, - "activation_energy_ref": 114.74776696780464, - "activation_energy_abs_error": 3.5887191283982247, - "enthalpy_of_reaction_pred": 67.63901948655257, - "enthalpy_of_reaction_ref": 65.96225082952878, - "enthalpy_of_reaction_abs_error": 1.6767686570237856 - }, - "000734": { - "activation_energy_pred": 71.68137140860199, - "activation_energy_ref": 73.44383743076469, - "activation_energy_abs_error": 1.7624660221626982, - "enthalpy_of_reaction_pred": 13.86110088028363, - "enthalpy_of_reaction_ref": 14.636602286627749, - "enthalpy_of_reaction_abs_error": 0.7755014063441195 - }, - "005246": { - "activation_energy_pred": 82.2432825586584, - "activation_energy_ref": 94.46616037952481, - "activation_energy_abs_error": 12.222877820866415, - "enthalpy_of_reaction_pred": 44.38705090995063, - "enthalpy_of_reaction_ref": 47.95131869096076, - "enthalpy_of_reaction_abs_error": 3.5642677810101304 - }, - "004394": { - "activation_energy_pred": 73.56179695451283, - "activation_energy_ref": 74.15427338535665, - "activation_energy_abs_error": 0.5924764308438171, - "enthalpy_of_reaction_pred": 67.67279958620202, - "enthalpy_of_reaction_ref": 69.06769099918893, - "enthalpy_of_reaction_abs_error": 1.394891412986908 - }, - "011010": { - "activation_energy_pred": 89.44970381245366, - "activation_energy_ref": 89.12500079761958, - "activation_energy_abs_error": 0.3247030148340855, - "enthalpy_of_reaction_pred": 59.272814812284196, - "enthalpy_of_reaction_ref": 57.989095914701466, - "enthalpy_of_reaction_abs_error": 1.2837188975827303 - }, - "008901": { - "activation_energy_pred": 106.45235395804048, - "activation_energy_ref": 110.712361996033, - "activation_energy_abs_error": 4.26000803799252, - "enthalpy_of_reaction_pred": 36.34738719870802, - "enthalpy_of_reaction_ref": 35.20271343976492, - "enthalpy_of_reaction_abs_error": 1.1446737589430995 - }, - "007175": { - "activation_energy_pred": 100.30437582594459, - "activation_energy_ref": 101.0377503450436, - "activation_energy_abs_error": 0.7333745190990157, - "enthalpy_of_reaction_pred": 67.53767918769154, - "enthalpy_of_reaction_ref": 58.04667059707572, - "enthalpy_of_reaction_abs_error": 9.49100859061582 - }, - "002407": { - "activation_energy_pred": 87.89581922959769, - "activation_energy_ref": 89.99144903043634, - "activation_energy_abs_error": 2.095629800838651, - "enthalpy_of_reaction_pred": 48.54200316409697, - "enthalpy_of_reaction_ref": 46.797223702596966, - "enthalpy_of_reaction_abs_error": 1.744779461500002 - }, - "007949": { - "activation_energy_pred": 114.62713806779357, - "activation_energy_ref": 121.65888667240506, - "activation_energy_abs_error": 7.031748604611494, - "enthalpy_of_reaction_pred": 102.17354133861954, - "enthalpy_of_reaction_ref": 88.57869401876815, - "enthalpy_of_reaction_abs_error": 13.594847319851397 - }, - "000350": { - "activation_energy_pred": 84.8781303295982, - "activation_energy_ref": 82.43891388885095, - "activation_energy_abs_error": 2.439216440747259, - "enthalpy_of_reaction_pred": 62.515704376477515, - "enthalpy_of_reaction_ref": 52.848928049206734, - "enthalpy_of_reaction_abs_error": 9.666776327270782 - }, - "001282": { - "activation_energy_pred": 76.1628646258032, - "activation_energy_ref": 76.78593595005805, - "activation_energy_abs_error": 0.6230713242548518, - "enthalpy_of_reaction_pred": 19.72757818220998, - "enthalpy_of_reaction_ref": 18.821817547053797, - "enthalpy_of_reaction_abs_error": 0.9057606351561844 - }, - "005622": { - "activation_energy_pred": 75.01434123847866, - "activation_energy_ref": 77.1485677632445, - "activation_energy_abs_error": 2.134226524765836, - "enthalpy_of_reaction_pred": 16.664849149325164, - "enthalpy_of_reaction_ref": 17.79689224163303, - "enthalpy_of_reaction_abs_error": 1.1320430923078675 - }, - "000162": { - "activation_energy_pred": 90.282946269901, - "activation_energy_ref": 92.86366426837048, - "activation_energy_abs_error": 2.5807179984694812, - "enthalpy_of_reaction_pred": 47.810101005481556, - "enthalpy_of_reaction_ref": 49.83669449391891, - "enthalpy_of_reaction_abs_error": 2.0265934884373564 - }, - "005410": { - "activation_energy_pred": 85.2497114254802, - "activation_energy_ref": 85.91767248313408, - "activation_energy_abs_error": 0.6679610576538835, - "enthalpy_of_reaction_pred": 74.73284040825092, - "enthalpy_of_reaction_ref": 67.68705141922692, - "enthalpy_of_reaction_abs_error": 7.045788989024004 - }, - "011222": { - "activation_energy_pred": 86.34193464677082, - "activation_energy_ref": 86.06787703587906, - "activation_energy_abs_error": 0.2740576108917594, - "enthalpy_of_reaction_pred": 75.4197024340101, - "enthalpy_of_reaction_ref": 71.1144368815294, - "enthalpy_of_reaction_abs_error": 4.305265552480705 - }, - "006295": { - "activation_energy_pred": 125.93221140964306, - "activation_energy_ref": 128.96478298923466, - "activation_energy_abs_error": 3.032571579591604, - "enthalpy_of_reaction_pred": 92.90653400760493, - "enthalpy_of_reaction_ref": 96.61025406204863, - "enthalpy_of_reaction_abs_error": 3.703720054443693 - }, - "007347": { - "activation_energy_pred": 90.19286600424675, - "activation_energy_ref": 91.8707804112637, - "activation_energy_abs_error": 1.6779144070169423, - "enthalpy_of_reaction_pred": 35.46910460840445, - "enthalpy_of_reaction_ref": 37.38485898158979, - "enthalpy_of_reaction_abs_error": 1.9157543731853366 - }, - "002635": { - "activation_energy_pred": 67.22239825784345, - "activation_energy_ref": 70.68472217448289, - "activation_energy_abs_error": 3.462323916639434, - "enthalpy_of_reaction_pred": 56.43528644359321, - "enthalpy_of_reaction_ref": 56.74901462395792, - "enthalpy_of_reaction_abs_error": 0.3137281803647056 - }, - "006053": { - "activation_energy_pred": 83.14408521540463, - "activation_energy_ref": 84.51435471163131, - "activation_energy_abs_error": 1.3702694962266833, - "enthalpy_of_reaction_pred": 52.719475484627765, - "enthalpy_of_reaction_ref": 54.28919583623065, - "enthalpy_of_reaction_abs_error": 1.5697203516028821 - }, - "009827": { - "activation_energy_pred": 84.40520893479697, - "activation_energy_ref": 87.5892327237234, - "activation_energy_abs_error": 3.1840237889264245, - "enthalpy_of_reaction_pred": -16.529728750843788, - "enthalpy_of_reaction_ref": -16.19569087072159, - "enthalpy_of_reaction_abs_error": 0.33403788012219593 - }, - "010136": { - "activation_energy_pred": 61.367180989152985, - "activation_energy_ref": 64.47275461233221, - "activation_energy_abs_error": 3.1055736231792253, - "enthalpy_of_reaction_pred": -5.427336006745463, - "enthalpy_of_reaction_ref": -3.661136560665909, - "enthalpy_of_reaction_abs_error": 1.766199446079554 - }, - "007181": { - "activation_energy_pred": 114.12043657337199, - "activation_energy_ref": 116.60263307299465, - "activation_energy_abs_error": 2.4821964996226598, - "enthalpy_of_reaction_pred": 95.0121602176805, - "enthalpy_of_reaction_ref": 84.64524264095235, - "enthalpy_of_reaction_abs_error": 10.366917576728156 - }, - "003521": { - "activation_energy_pred": 92.46739271248225, - "activation_energy_ref": 93.58611903697602, - "activation_energy_abs_error": 1.118726324493764, - "enthalpy_of_reaction_pred": 20.223019643395673, - "enthalpy_of_reaction_ref": 18.368870620324742, - "enthalpy_of_reaction_abs_error": 1.8541490230709314 - }, - "001276": { - "activation_energy_pred": 82.69368388704606, - "activation_energy_ref": 84.22114464553306, - "activation_energy_abs_error": 1.5274607584869955, - "enthalpy_of_reaction_pred": -9.548508161242353, - "enthalpy_of_reaction_ref": -9.995373774552718, - "enthalpy_of_reaction_abs_error": 0.446865613310365 - }, - "004704": { - "activation_energy_pred": 83.26794558070833, - "activation_energy_ref": 86.43433998257387, - "activation_energy_abs_error": 3.1663944018655457, - "enthalpy_of_reaction_pred": 69.11408383696107, - "enthalpy_of_reaction_ref": 52.60028947738465, - "enthalpy_of_reaction_abs_error": 16.513794359576423 - }, - "000196": { - "activation_energy_pred": 115.67432115622796, - "activation_energy_ref": 120.32427497341996, - "activation_energy_abs_error": 4.649953817191999, - "enthalpy_of_reaction_pred": 47.76506087265443, - "enthalpy_of_reaction_ref": 49.74679441511398, - "enthalpy_of_reaction_abs_error": 1.9817335424595512 - }, - "001044": { - "activation_energy_pred": 48.215462201013, - "activation_energy_ref": 49.34266389589175, - "activation_energy_abs_error": 1.1272016948787495, - "enthalpy_of_reaction_pred": 45.22029336739797, - "enthalpy_of_reaction_ref": 42.75750372471521, - "enthalpy_of_reaction_abs_error": 2.4627896426827647 - }, - "004536": { - "activation_energy_pred": 89.59608424417092, - "activation_energy_ref": 93.01304013220943, - "activation_energy_abs_error": 3.416955888038501, - "enthalpy_of_reaction_pred": 58.31571198950405, - "enthalpy_of_reaction_ref": 55.51609547514818, - "enthalpy_of_reaction_abs_error": 2.7996165143558756 - }, - "001878": { - "activation_energy_pred": 74.92426097279531, - "activation_energy_ref": 75.30209836206632, - "activation_energy_abs_error": 0.37783738927100785, - "enthalpy_of_reaction_pred": 4.04235192204942, - "enthalpy_of_reaction_ref": 2.9927702829591, - "enthalpy_of_reaction_abs_error": 1.04958163909032 - }, - "006261": { - "activation_energy_pred": 62.31302377872635, - "activation_energy_ref": 65.64369000913575, - "activation_energy_abs_error": 3.330666230409406, - "enthalpy_of_reaction_pred": 8.366204674326582, - "enthalpy_of_reaction_ref": 10.853265163023025, - "enthalpy_of_reaction_abs_error": 2.487060488696443 - }, - "010304": { - "activation_energy_pred": 76.82720658511971, - "activation_energy_ref": 82.44039035582682, - "activation_energy_abs_error": 5.61318377070711, - "enthalpy_of_reaction_pred": 42.11252420171513, - "enthalpy_of_reaction_ref": 33.047087827755604, - "enthalpy_of_reaction_abs_error": 9.065436373959528 - }, - "009229": { - "activation_energy_pred": 78.75267226385768, - "activation_energy_ref": 79.66491925393348, - "activation_energy_abs_error": 0.9122469900758006, - "enthalpy_of_reaction_pred": 76.97358701683697, - "enthalpy_of_reaction_ref": 68.86272576736519, - "enthalpy_of_reaction_abs_error": 8.110861249471782 - }, - "003713": { - "activation_energy_pred": 94.76443948710221, - "activation_energy_ref": 96.56348584539955, - "activation_energy_abs_error": 1.7990463582973462, - "enthalpy_of_reaction_pred": 87.55801823333604, - "enthalpy_of_reaction_ref": 89.8417349390511, - "enthalpy_of_reaction_abs_error": 2.283716705715051 - }, - "001420": { - "activation_energy_pred": 114.24429693870479, - "activation_energy_ref": 118.4620496884163, - "activation_energy_abs_error": 4.217752749711508, - "enthalpy_of_reaction_pred": 67.71783971902914, - "enthalpy_of_reaction_ref": 67.57659795865766, - "enthalpy_of_reaction_abs_error": 0.14124176037148573 - }, - "005080": { - "activation_energy_pred": 95.16980068260455, - "activation_energy_ref": 98.72497578416369, - "activation_energy_abs_error": 3.5551751015591435, - "enthalpy_of_reaction_pred": 18.39889426351874, - "enthalpy_of_reaction_ref": 19.313409329537535, - "enthalpy_of_reaction_abs_error": 0.9145150660187937 - }, - "004152": { - "activation_energy_pred": 62.57200454251142, - "activation_energy_ref": 63.322959255980095, - "activation_energy_abs_error": 0.7509547134686727, - "enthalpy_of_reaction_pred": 49.904467182350345, - "enthalpy_of_reaction_ref": 49.53770111242193, - "enthalpy_of_reaction_abs_error": 0.366766069928417 - }, - "010760": { - "activation_energy_pred": 91.4539897236682, - "activation_energy_ref": 92.82166029172367, - "activation_energy_abs_error": 1.3676705680554733, - "enthalpy_of_reaction_pred": 23.646069738955703, - "enthalpy_of_reaction_ref": 24.736476151359966, - "enthalpy_of_reaction_abs_error": 1.0904064124042634 - }, - "006605": { - "activation_energy_pred": 90.05774560573627, - "activation_energy_ref": 92.14364574252977, - "activation_energy_abs_error": 2.085900136793498, - "enthalpy_of_reaction_pred": 62.988625771249644, - "enthalpy_of_reaction_ref": 62.70603676783503, - "enthalpy_of_reaction_abs_error": 0.2825890034146141 - }, - "003377": { - "activation_energy_pred": 69.0915637705184, - "activation_energy_ref": 70.47397952593747, - "activation_energy_abs_error": 1.3824157554190606, - "enthalpy_of_reaction_pred": 54.45352059882134, - "enthalpy_of_reaction_ref": 54.856794889230514, - "enthalpy_of_reaction_abs_error": 0.40327429040917195 - }, - "003979": { - "activation_energy_pred": 59.25029474584153, - "activation_energy_ref": 60.029114393692, - "activation_energy_abs_error": 0.7788196478504688, - "enthalpy_of_reaction_pred": 12.273436197807314, - "enthalpy_of_reaction_ref": 13.857666019845055, - "enthalpy_of_reaction_abs_error": 1.5842298220377415 - }, - "010552": { - "activation_energy_pred": 71.72641154145822, - "activation_energy_ref": 73.34037235475262, - "activation_energy_abs_error": 1.6139608132943977, - "enthalpy_of_reaction_pred": 19.09701632251381, - "enthalpy_of_reaction_ref": 20.947310280724196, - "enthalpy_of_reaction_abs_error": 1.8502939582103863 - }, - "006437": { - "activation_energy_pred": 59.734476173849544, - "activation_energy_ref": 61.08100164675852, - "activation_energy_abs_error": 1.3465254729089793, - "enthalpy_of_reaction_pred": 45.16399320139317, - "enthalpy_of_reaction_ref": 44.444630153040634, - "enthalpy_of_reaction_abs_error": 0.719363048352534 - }, - "011480": { - "activation_energy_pred": 89.99018540646648, - "activation_energy_ref": 91.5763402384182, - "activation_energy_abs_error": 1.586154831951717, - "enthalpy_of_reaction_pred": 7.341541652276646, - "enthalpy_of_reaction_ref": 7.7708363296987955, - "enthalpy_of_reaction_abs_error": 0.4292946774221491 - }, - "003145": { - "activation_energy_pred": 94.82073965316522, - "activation_energy_ref": 95.65412286872743, - "activation_energy_abs_error": 0.8333832155622076, - "enthalpy_of_reaction_pred": 23.70236990498961, - "enthalpy_of_reaction_ref": 23.98742947750725, - "enthalpy_of_reaction_abs_error": 0.285059572517639 - }, - "002097": { - "activation_energy_pred": 48.542003164067864, - "activation_energy_ref": 49.03062120440882, - "activation_energy_abs_error": 0.4886180403409526, - "enthalpy_of_reaction_pred": 14.536702872836031, - "enthalpy_of_reaction_ref": 15.151789303024998, - "enthalpy_of_reaction_abs_error": 0.6150864301889669 - }, - "001612": { - "activation_energy_pred": 105.12367003937834, - "activation_energy_ref": 107.91910733902478, - "activation_energy_abs_error": 2.795437299646437, - "enthalpy_of_reaction_pred": 69.18164403620176, - "enthalpy_of_reaction_ref": 69.83366517967079, - "enthalpy_of_reaction_abs_error": 0.6520211434690282 - }, - "004360": { - "activation_energy_pred": 103.20946439384716, - "activation_energy_ref": 107.1859616919246, - "activation_energy_abs_error": 3.9764972980774473, - "enthalpy_of_reaction_pred": 57.69641016301466, - "enthalpy_of_reaction_ref": 59.198596975562396, - "enthalpy_of_reaction_abs_error": 1.502186812547734 - }, - "007378": { - "activation_energy_pred": 62.853505372739164, - "activation_energy_ref": 63.374437307560584, - "activation_energy_abs_error": 0.5209319348214194, - "enthalpy_of_reaction_pred": -3.6257306933111977, - "enthalpy_of_reaction_ref": -2.4743246727157384, - "enthalpy_of_reaction_abs_error": 1.1514060205954593 - }, - "008330": { - "activation_energy_pred": 104.35798778120079, - "activation_energy_ref": 105.16277063183952, - "activation_energy_abs_error": 0.8047828506387305, - "enthalpy_of_reaction_pred": 20.966181835217867, - "enthalpy_of_reaction_ref": 21.565702144958777, - "enthalpy_of_reaction_abs_error": 0.5995203097409103 - }, - "000961": { - "activation_energy_pred": 87.26525736990152, - "activation_energy_ref": 89.69397008023225, - "activation_energy_abs_error": 2.4287127103307284, - "enthalpy_of_reaction_pred": 77.21004771423759, - "enthalpy_of_reaction_ref": 69.3393435428734, - "enthalpy_of_reaction_abs_error": 7.870704171364196 - }, - "006098": { - "activation_energy_pred": 117.67860706745705, - "activation_energy_ref": 119.88408179981343, - "activation_energy_abs_error": 2.205474732356379, - "enthalpy_of_reaction_pred": 44.99509270324779, - "enthalpy_of_reaction_ref": 44.96629149814544, - "enthalpy_of_reaction_abs_error": 0.028801205102354288 - }, - "002438": { - "activation_energy_pred": 112.63411218981491, - "activation_energy_ref": 120.60266546258936, - "activation_energy_abs_error": 7.968553272774443, - "enthalpy_of_reaction_pred": 82.3671429239912, - "enthalpy_of_reaction_ref": 83.22514545501326, - "enthalpy_of_reaction_abs_error": 0.8580025310220663 - }, - "011813": { - "activation_energy_pred": 81.95052169522387, - "activation_energy_ref": 86.57714651265997, - "activation_energy_abs_error": 4.626624817436095, - "enthalpy_of_reaction_pred": 46.77417795025394, - "enthalpy_of_reaction_ref": 45.52116560077411, - "enthalpy_of_reaction_abs_error": 1.2530123494798318 - }, - "008102": { - "activation_energy_pred": 87.62557843260583, - "activation_energy_ref": 89.71586645775824, - "activation_energy_abs_error": 2.090288025152404, - "enthalpy_of_reaction_pred": 19.750098248623544, - "enthalpy_of_reaction_ref": 20.392519385844935, - "enthalpy_of_reaction_abs_error": 0.6424211372213904 - }, - "007976": { - "activation_energy_pred": 94.5842789557646, - "activation_energy_ref": 94.46540899967658, - "activation_energy_abs_error": 0.11886995608801953, - "enthalpy_of_reaction_pred": 35.04122334648855, - "enthalpy_of_reaction_ref": 37.27418746147305, - "enthalpy_of_reaction_abs_error": 2.2329641149844974 - }, - "005279": { - "activation_energy_pred": 95.76658244270948, - "activation_energy_ref": 97.93098669519532, - "activation_energy_abs_error": 2.164404252485838, - "enthalpy_of_reaction_pred": 64.81275115109747, - "enthalpy_of_reaction_ref": 64.25937548282673, - "enthalpy_of_reaction_abs_error": 0.5533756682707462 - }, - "010599": { - "activation_energy_pred": 105.79927203195984, - "activation_energy_ref": 108.46638261599583, - "activation_energy_abs_error": 2.6671105840359814, - "enthalpy_of_reaction_pred": 27.2718004322669, - "enthalpy_of_reaction_ref": 28.85908253485104, - "enthalpy_of_reaction_abs_error": 1.5872821025841404 - }, - "002860": { - "activation_energy_pred": 95.57516187813599, - "activation_energy_ref": 96.95467699423898, - "activation_energy_abs_error": 1.3795151161029935, - "enthalpy_of_reaction_pred": 34.8272827155015, - "enthalpy_of_reaction_ref": 32.89984712758451, - "enthalpy_of_reaction_abs_error": 1.9274355879169889 - }, - "008566": { - "activation_energy_pred": 78.14463047057507, - "activation_energy_ref": 81.77844073876622, - "activation_energy_abs_error": 3.633810268191155, - "enthalpy_of_reaction_pred": 65.73607387422817, - "enthalpy_of_reaction_ref": 69.60196804531734, - "enthalpy_of_reaction_abs_error": 3.8658941710891668 - }, - "011679": { - "activation_energy_pred": 95.72154230988235, - "activation_energy_ref": 97.69217335266876, - "activation_energy_abs_error": 1.9706310427864082, - "enthalpy_of_reaction_pred": 87.49045803409535, - "enthalpy_of_reaction_ref": 89.38724854341126, - "enthalpy_of_reaction_abs_error": 1.896790509315906 - }, - "008754": { - "activation_energy_pred": 60.98433986003511, - "activation_energy_ref": 62.74991988425609, - "activation_energy_abs_error": 1.7655800242209807, - "enthalpy_of_reaction_pred": -10.021429556043586, - "enthalpy_of_reaction_ref": -10.262230702792294, - "enthalpy_of_reaction_abs_error": 0.24080114674870856 - }, - "009686": { - "activation_energy_pred": 90.82342786394292, - "activation_energy_ref": 94.28273466066457, - "activation_energy_abs_error": 3.4593067967216484, - "enthalpy_of_reaction_pred": 41.031561013660394, - "enthalpy_of_reaction_ref": 40.7988939920906, - "enthalpy_of_reaction_abs_error": 0.2326670215697959 - }, - "005877": { - "activation_energy_pred": 71.14088981456007, - "activation_energy_ref": 72.74120330120786, - "activation_energy_abs_error": 1.6003134866477922, - "enthalpy_of_reaction_pred": 56.27764597866917, - "enthalpy_of_reaction_ref": 59.633576863387134, - "enthalpy_of_reaction_abs_error": 3.3559308847179636 - }, - "000539": { - "activation_energy_pred": 61.38970105556655, - "activation_energy_ref": 64.19906711828662, - "activation_energy_abs_error": 2.8093660627200734, - "enthalpy_of_reaction_pred": 51.368271499552066, - "enthalpy_of_reaction_ref": 54.13112356996862, - "enthalpy_of_reaction_abs_error": 2.7628520704165567 - }, - "004199": { - "activation_energy_pred": 68.06690074852668, - "activation_energy_ref": 70.02183305029757, - "activation_energy_abs_error": 1.9549323017708957, - "enthalpy_of_reaction_pred": 20.876101569534512, - "enthalpy_of_reaction_ref": 23.092426301620435, - "enthalpy_of_reaction_abs_error": 2.2163247320859227 - }, - "003946": { - "activation_energy_pred": 83.44810611201683, - "activation_energy_ref": 83.82070444661076, - "activation_energy_abs_error": 0.3725983345939312, - "enthalpy_of_reaction_pred": 58.84493355033919, - "enthalpy_of_reaction_ref": 57.08593837893568, - "enthalpy_of_reaction_abs_error": 1.7589951714035124 - }, - "006408": { - "activation_energy_pred": 82.98644475048059, - "activation_energy_ref": 84.77448040866875, - "activation_energy_abs_error": 1.7880356581881642, - "enthalpy_of_reaction_pred": 49.27390532268328, - "enthalpy_of_reaction_ref": 52.40196135028964, - "enthalpy_of_reaction_abs_error": 3.1280560276063625 - }, - "002894": { - "activation_energy_pred": 98.57033071172191, - "activation_energy_ref": 111.06903855624842, - "activation_energy_abs_error": 12.498707844526507, - "enthalpy_of_reaction_pred": -9.04180666684988, - "enthalpy_of_reaction_ref": -7.868123010470299, - "enthalpy_of_reaction_abs_error": 1.1736836563795805 - }, - "008592": { - "activation_energy_pred": 95.40626138000516, - "activation_energy_ref": 96.04744391021086, - "activation_energy_abs_error": 0.6411825302056968, - "enthalpy_of_reaction_pred": 21.315242864686297, - "enthalpy_of_reaction_ref": 21.766134499484906, - "enthalpy_of_reaction_abs_error": 0.4508916347986087 - }, - "009440": { - "activation_energy_pred": 120.41479513724335, - "activation_energy_ref": 123.22654923185473, - "activation_energy_abs_error": 2.8117540946113877, - "enthalpy_of_reaction_pred": 42.65300579575705, - "enthalpy_of_reaction_ref": 42.82776558145997, - "enthalpy_of_reaction_abs_error": 0.17475978570291772 - }, - "003348": { - "activation_energy_pred": 68.021860615685, - "activation_energy_ref": 70.18026274592557, - "activation_energy_abs_error": 2.1584021302405745, - "enthalpy_of_reaction_pred": 9.773708825436188, - "enthalpy_of_reaction_ref": 11.205471094915993, - "enthalpy_of_reaction_abs_error": 1.4317622694798047 - }, - "009672": { - "activation_energy_pred": 116.96922497529886, - "activation_energy_ref": 120.22661862685345, - "activation_energy_abs_error": 3.257393651554594, - "enthalpy_of_reaction_pred": 39.04979516888852, - "enthalpy_of_reaction_ref": 41.470002674352145, - "enthalpy_of_reaction_abs_error": 2.4202075054636225 - }, - "005883": { - "activation_energy_pred": 73.9446380836016, - "activation_energy_ref": 73.19750734072295, - "activation_energy_abs_error": 0.7471307428786531, - "enthalpy_of_reaction_pred": 15.110964566498296, - "enthalpy_of_reaction_ref": 15.656328048731666, - "enthalpy_of_reaction_abs_error": 0.5453634822333697 - }, - "004951": { - "activation_energy_pred": 75.07064140451257, - "activation_energy_ref": 75.77209120654152, - "activation_energy_abs_error": 0.7014498020289466, - "enthalpy_of_reaction_pred": 12.036975500435801, - "enthalpy_of_reaction_ref": 13.944134312216192, - "enthalpy_of_reaction_abs_error": 1.9071588117803913 - }, - "009216": { - "activation_energy_pred": 96.49848460126668, - "activation_energy_ref": 101.44520722911693, - "activation_energy_abs_error": 4.946722627850249, - "enthalpy_of_reaction_pred": 21.596743694884935, - "enthalpy_of_reaction_ref": 11.487571984762326, - "enthalpy_of_reaction_abs_error": 10.10917171012261 - }, - "000995": { - "activation_energy_pred": 92.48991277886671, - "activation_energy_ref": 93.69322053028736, - "activation_energy_abs_error": 1.2033077514206525, - "enthalpy_of_reaction_pred": 74.72158037504414, - "enthalpy_of_reaction_ref": 77.31525918559055, - "enthalpy_of_reaction_abs_error": 2.5936788105464075 - }, - "004509": { - "activation_energy_pred": 78.14463047057507, - "activation_energy_ref": 79.26224637645646, - "activation_energy_abs_error": 1.1176159058813937, - "enthalpy_of_reaction_pred": -15.381205363519257, - "enthalpy_of_reaction_ref": -16.89107820740901, - "enthalpy_of_reaction_abs_error": 1.5098728438897524 - }, - "001847": { - "activation_energy_pred": 81.97304176166654, - "activation_energy_ref": 82.12737847602693, - "activation_energy_abs_error": 0.1543367143603973, - "enthalpy_of_reaction_pred": 42.33772486590897, - "enthalpy_of_reaction_ref": 40.84408195168362, - "enthalpy_of_reaction_abs_error": 1.4936429142253473 - }, - "001249": { - "activation_energy_pred": 71.37735051196069, - "activation_energy_ref": 72.59301230081473, - "activation_energy_abs_error": 1.2156617888540495, - "enthalpy_of_reaction_pred": 18.128653466526885, - "enthalpy_of_reaction_ref": 19.26439713916625, - "enthalpy_of_reaction_abs_error": 1.1357436726393644 - }, - "009818": { - "activation_energy_pred": 85.95909351765295, - "activation_energy_ref": 94.99489212461049, - "activation_energy_abs_error": 9.035798606957542, - "enthalpy_of_reaction_pred": 0.9458427895442583, - "enthalpy_of_reaction_ref": 1.479210584278917, - "enthalpy_of_reaction_abs_error": 0.5333677947346587 - }, - "010109": { - "activation_energy_pred": 91.8818709855841, - "activation_energy_ref": 92.80038081877865, - "activation_energy_abs_error": 0.9185098331945483, - "enthalpy_of_reaction_pred": 18.51149459561566, - "enthalpy_of_reaction_ref": 18.54530224436894, - "enthalpy_of_reaction_abs_error": 0.03380764875328168 - }, - "006850": { - "activation_energy_pred": 69.4068447003956, - "activation_energy_ref": 70.63843444181839, - "activation_energy_abs_error": 1.2315897414227948, - "enthalpy_of_reaction_pred": 61.81758231751155, - "enthalpy_of_reaction_ref": 63.02914690627949, - "enthalpy_of_reaction_abs_error": 1.211564588767942 - }, - "009024": { - "activation_energy_pred": 42.450325198005885, - "activation_energy_ref": 45.38316183973802, - "activation_energy_abs_error": 2.9328366417321377, - "enthalpy_of_reaction_pred": -6.598379460483557, - "enthalpy_of_reaction_ref": -5.992251026444137, - "enthalpy_of_reaction_abs_error": 0.6061284340394195 - }, - "010935": { - "activation_energy_pred": 90.05774560573627, - "activation_energy_ref": 90.51960290205898, - "activation_energy_abs_error": 0.4618572963227052, - "enthalpy_of_reaction_pred": 43.57632851891685, - "enthalpy_of_reaction_ref": 32.189263959327945, - "enthalpy_of_reaction_abs_error": 11.387064559588907 - }, - "007982": { - "activation_energy_pred": 119.13115135143744, - "activation_energy_ref": 120.33498536745901, - "activation_energy_abs_error": 1.203834016021574, - "enthalpy_of_reaction_pred": 76.00522416087915, - "enthalpy_of_reaction_ref": 72.54345317312982, - "enthalpy_of_reaction_abs_error": 3.4617709877493326 - }, - "000366": { - "activation_energy_pred": 78.69637209782377, - "activation_energy_ref": 82.21538077792502, - "activation_energy_abs_error": 3.5190086801012512, - "enthalpy_of_reaction_pred": 12.059495566878468, - "enthalpy_of_reaction_ref": 12.502015623293119, - "enthalpy_of_reaction_abs_error": 0.44252005641465075 - }, - "005614": { - "activation_energy_pred": 87.44541790123913, - "activation_energy_ref": 89.75102719286224, - "activation_energy_abs_error": 2.3056092916231137, - "enthalpy_of_reaction_pred": 79.49583445567987, - "enthalpy_of_reaction_ref": 82.25745898892637, - "enthalpy_of_reaction_abs_error": 2.761624533246504 - }, - "008937": { - "activation_energy_pred": 90.1027857385634, - "activation_energy_ref": 91.28099080434185, - "activation_energy_abs_error": 1.1782050657784566, - "enthalpy_of_reaction_pred": 34.275541088252794, - "enthalpy_of_reaction_ref": 36.55146110683563, - "enthalpy_of_reaction_abs_error": 2.2759200185828377 - }, - "007143": { - "activation_energy_pred": 83.32424574674224, - "activation_energy_ref": 87.08470822242089, - "activation_energy_abs_error": 3.7604624756786507, - "enthalpy_of_reaction_pred": 10.53939108364284, - "enthalpy_of_reaction_ref": 12.065760761703132, - "enthalpy_of_reaction_abs_error": 1.5263696780602913 - }, - "006091": { - "activation_energy_pred": 109.16602196142776, - "activation_energy_ref": 112.99010088440264, - "activation_energy_abs_error": 3.824078922974877, - "enthalpy_of_reaction_pred": 67.99934054925689, - "enthalpy_of_reaction_ref": 64.65387944231043, - "enthalpy_of_reaction_abs_error": 3.345461106946459 - }, - "011026": { - "activation_energy_pred": 65.13929211418144, - "activation_energy_ref": 68.72238886350533, - "activation_energy_abs_error": 3.583096749323886, - "enthalpy_of_reaction_pred": 26.68627870536875, - "enthalpy_of_reaction_ref": 31.396928545989795, - "enthalpy_of_reaction_abs_error": 4.710649840621045 - }, - "002431": { - "activation_energy_pred": 89.65238441020483, - "activation_energy_ref": 91.2708714613982, - "activation_energy_abs_error": 1.6184870511933696, - "enthalpy_of_reaction_pred": -10.88845211311127, - "enthalpy_of_reaction_ref": -8.766502877464518, - "enthalpy_of_reaction_abs_error": 2.1219492356467526 - }, - "007371": { - "activation_energy_pred": 69.99236642723554, - "activation_energy_ref": 65.9946005733218, - "activation_energy_abs_error": 3.9977658539137337, - "enthalpy_of_reaction_pred": 44.634771640528925, - "enthalpy_of_reaction_ref": 44.29152543988312, - "enthalpy_of_reaction_abs_error": 0.34324620064580813 - }, - "011214": { - "activation_energy_pred": 59.46423537682858, - "activation_energy_ref": 62.30098399796407, - "activation_energy_abs_error": 2.8367486211354844, - "enthalpy_of_reaction_pred": 19.491117484809365, - "enthalpy_of_reaction_ref": 20.580820790375583, - "enthalpy_of_reaction_abs_error": 1.0897033055662178 - }, - "008339": { - "activation_energy_pred": 108.05127867375268, - "activation_energy_ref": 115.39606392453425, - "activation_energy_abs_error": 7.34478525078157, - "enthalpy_of_reaction_pred": 16.912569879961666, - "enthalpy_of_reaction_ref": 17.104450748040108, - "enthalpy_of_reaction_abs_error": 0.1918808680784423 - }, - "002603": { - "activation_energy_pred": 104.88720934200683, - "activation_energy_ref": 109.48727818118641, - "activation_energy_abs_error": 4.600068839179585, - "enthalpy_of_reaction_pred": 75.75750343027175, - "enthalpy_of_reaction_ref": 75.18307199286937, - "enthalpy_of_reaction_abs_error": 0.5744314374023816 - }, - "001086": { - "activation_energy_pred": 48.95862439280609, - "activation_energy_ref": 51.007035325455945, - "activation_energy_abs_error": 2.0484109326498583, - "enthalpy_of_reaction_pred": 16.642329082940705, - "enthalpy_of_reaction_ref": 17.107492160896072, - "enthalpy_of_reaction_abs_error": 0.46516307795536704 - }, - "000154": { - "activation_energy_pred": 48.57578326370276, - "activation_energy_ref": 51.23293226449459, - "activation_energy_abs_error": 2.657149000791833, - "enthalpy_of_reaction_pred": 24.028910868044477, - "enthalpy_of_reaction_ref": 25.555778532332624, - "enthalpy_of_reaction_abs_error": 1.5268676642881474 - }, - "005426": { - "activation_energy_pred": 118.07270822976716, - "activation_energy_ref": 119.46208627475426, - "activation_energy_abs_error": 1.3893780449870974, - "enthalpy_of_reaction_pred": 38.12647244575783, - "enthalpy_of_reaction_ref": 39.46562660660129, - "enthalpy_of_reaction_abs_error": 1.3391541608434636 - }, - "000968": { - "activation_energy_pred": 94.30277812550776, - "activation_energy_ref": 95.46503124153242, - "activation_energy_abs_error": 1.162253116024658, - "enthalpy_of_reaction_pred": 16.27074798702961, - "enthalpy_of_reaction_ref": 16.918804273271235, - "enthalpy_of_reaction_abs_error": 0.6480562862416264 - }, - "011670": { - "activation_energy_pred": 46.88677828235086, - "activation_energy_ref": 47.7292181213561, - "activation_energy_abs_error": 0.8424398390052374, - "enthalpy_of_reaction_pred": -6.508299194829306, - "enthalpy_of_reaction_ref": -7.136100542527856, - "enthalpy_of_reaction_abs_error": 0.6278013476985507 - }, - "007715": { - "activation_energy_pred": 57.94413089362206, - "activation_energy_ref": 57.57969036276336, - "activation_energy_abs_error": 0.3644405308587011, - "enthalpy_of_reaction_pred": 34.816022682294715, - "enthalpy_of_reaction_ref": 31.65101747662993, - "enthalpy_of_reaction_abs_error": 3.1650052056647837 - }, - "002267": { - "activation_energy_pred": 95.00090018447372, - "activation_energy_ref": 104.73359828122193, - "activation_energy_abs_error": 9.732698096748209, - "enthalpy_of_reaction_pred": 56.72804730702774, - "enthalpy_of_reaction_ref": 57.28454537127982, - "enthalpy_of_reaction_abs_error": 0.5564980642520823 - }, - "000530": { - "activation_energy_pred": 85.79019301949302, - "activation_energy_ref": 85.81589333666489, - "activation_energy_abs_error": 0.025700317171867937, - "enthalpy_of_reaction_pred": 29.107185845292406, - "enthalpy_of_reaction_ref": 27.02929453109391, - "enthalpy_of_reaction_abs_error": 2.077891314198496 - }, - "004190": { - "activation_energy_pred": 94.29151809233008, - "activation_energy_ref": 96.00363163952716, - "activation_energy_abs_error": 1.7121135471970774, - "enthalpy_of_reaction_pred": 88.22236019268166, - "enthalpy_of_reaction_ref": 85.56862624955829, - "enthalpy_of_reaction_abs_error": 2.6537339431233704 - }, - "005042": { - "activation_energy_pred": 85.2497114254511, - "activation_energy_ref": 87.9597099738312, - "activation_energy_abs_error": 2.7099985483800992, - "enthalpy_of_reaction_pred": 40.907700648356695, - "enthalpy_of_reaction_ref": 43.510297696775524, - "enthalpy_of_reaction_abs_error": 2.602597048418829 - }, - "000702": { - "activation_energy_pred": 92.76015357588767, - "activation_energy_ref": 92.86277565226192, - "activation_energy_abs_error": 0.10262207637424581, - "enthalpy_of_reaction_pred": 70.11622679256834, - "enthalpy_of_reaction_ref": 67.6898421420774, - "enthalpy_of_reaction_abs_error": 2.426384650490945 - }, - "005270": { - "activation_energy_pred": 103.95262658566935, - "activation_energy_ref": 104.93068977541407, - "activation_energy_abs_error": 0.9780631897447165, - "enthalpy_of_reaction_pred": 71.41113061161013, - "enthalpy_of_reaction_ref": 67.89160575784626, - "enthalpy_of_reaction_abs_error": 3.519524853763869 - }, - "011442": { - "activation_energy_pred": 76.25294489145745, - "activation_energy_ref": 77.59734344639583, - "activation_energy_abs_error": 1.3443985549383797, - "enthalpy_of_reaction_pred": 75.01434123847866, - "enthalpy_of_reaction_ref": 69.08717918372713, - "enthalpy_of_reaction_abs_error": 5.927162054751534 - }, - "002869": { - "activation_energy_pred": 95.06846038374351, - "activation_energy_ref": 101.60311126010492, - "activation_energy_abs_error": 6.534650876361411, - "enthalpy_of_reaction_pred": 39.894297659542644, - "enthalpy_of_reaction_ref": 36.20310105482349, - "enthalpy_of_reaction_abs_error": 3.6911966047191527 - }, - "010590": { - "activation_energy_pred": 80.8920785735827, - "activation_energy_ref": 82.92619562271284, - "activation_energy_abs_error": 2.0341170491301455, - "enthalpy_of_reaction_pred": 51.098030702531105, - "enthalpy_of_reaction_ref": 48.66297383364872, - "enthalpy_of_reaction_abs_error": 2.435056868882384 - }, - "007527": { - "activation_energy_pred": 101.48667931286036, - "activation_energy_ref": 101.58927668471006, - "activation_energy_abs_error": 0.10259737184969708, - "enthalpy_of_reaction_pred": 62.200423446600325, - "enthalpy_of_reaction_ref": 63.37198010602151, - "enthalpy_of_reaction_abs_error": 1.171556659421185 - }, - "002055": { - "activation_energy_pred": 59.30659491190454, - "activation_energy_ref": 61.77806524938205, - "activation_energy_abs_error": 2.4714703374775127, - "enthalpy_of_reaction_pred": 33.55489896287327, - "enthalpy_of_reaction_ref": 27.463290797924856, - "enthalpy_of_reaction_abs_error": 6.091608164948411 - }, - "003187": { - "activation_energy_pred": 123.77028503353358, - "activation_energy_ref": 126.20249573540059, - "activation_energy_abs_error": 2.4322107018670067, - "enthalpy_of_reaction_pred": 62.0315229484695, - "enthalpy_of_reaction_ref": 60.81548733773525, - "enthalpy_of_reaction_abs_error": 1.2160356107342523 - }, - "011684": { - "activation_energy_pred": 105.66415163342026, - "activation_energy_ref": 101.88399522082182, - "activation_energy_abs_error": 3.780156412598444, - "enthalpy_of_reaction_pred": 64.94787154960795, - "enthalpy_of_reaction_ref": 61.54894655136741, - "enthalpy_of_reaction_abs_error": 3.3989249982405454 - }, - "006633": { - "activation_energy_pred": 84.99073066166602, - "activation_energy_ref": 97.05590085752192, - "activation_energy_abs_error": 12.065170195855899, - "enthalpy_of_reaction_pred": 39.950597825605655, - "enthalpy_of_reaction_ref": 39.61102249173564, - "enthalpy_of_reaction_abs_error": 0.33957533387001604 - }, - "010756": { - "activation_energy_pred": 72.31193326832727, - "activation_energy_ref": 74.81088402649038, - "activation_energy_abs_error": 2.4989507581631187, - "enthalpy_of_reaction_pred": 9.458427895588102, - "enthalpy_of_reaction_ref": 10.915250232850667, - "enthalpy_of_reaction_abs_error": 1.4568223372625653 - }, - "002293": { - "activation_energy_pred": 117.93758783128578, - "activation_energy_ref": 120.1020134476421, - "activation_energy_abs_error": 2.1644256163563114, - "enthalpy_of_reaction_pred": 53.48515774286352, - "enthalpy_of_reaction_ref": 54.28868573377258, - "enthalpy_of_reaction_abs_error": 0.8035279909090605 - }, - "003341": { - "activation_energy_pred": 67.42507885562372, - "activation_energy_ref": 79.33435185591225, - "activation_energy_abs_error": 11.909273000288522, - "enthalpy_of_reaction_pred": 28.307723487494513, - "enthalpy_of_reaction_ref": 12.439515242673224, - "enthalpy_of_reaction_abs_error": 15.86820824482129 - }, - "004958": { - "activation_energy_pred": 119.89683360961499, - "activation_energy_ref": 121.59581626221188, - "activation_energy_abs_error": 1.6989826525968965, - "enthalpy_of_reaction_pred": 35.70556530577596, - "enthalpy_of_reaction_ref": 36.65071063718642, - "enthalpy_of_reaction_abs_error": 0.9451453314104583 - }, - "001416": { - "activation_energy_pred": 63.123746169760125, - "activation_energy_ref": 64.99369080754695, - "activation_energy_abs_error": 1.8699446377868298, - "enthalpy_of_reaction_pred": 21.619263761327602, - "enthalpy_of_reaction_ref": 22.906906018935842, - "enthalpy_of_reaction_abs_error": 1.2876422576082405 - }, - "004164": { - "activation_energy_pred": 82.31084275792819, - "activation_energy_ref": 84.83154134906363, - "activation_energy_abs_error": 2.5206985911354423, - "enthalpy_of_reaction_pred": 65.161812180595, - "enthalpy_of_reaction_ref": 63.05031148227863, - "enthalpy_of_reaction_abs_error": 2.1115006983163767 - }, - "001624": { - "activation_energy_pred": 130.3911845604307, - "activation_energy_ref": 130.252890715783, - "activation_energy_abs_error": 0.13829384464770555, - "enthalpy_of_reaction_pred": 100.07917516175075, - "enthalpy_of_reaction_ref": 101.36474407667993, - "enthalpy_of_reaction_abs_error": 1.285568914929172 - }, - "004356": { - "activation_energy_pred": 83.68456680941745, - "activation_energy_ref": 85.14890143019147, - "activation_energy_abs_error": 1.464334620774025, - "enthalpy_of_reaction_pred": 41.68464293977013, - "enthalpy_of_reaction_ref": 43.773807866091374, - "enthalpy_of_reaction_abs_error": 2.0891649263212457 - }, - "005284": { - "activation_energy_pred": 124.41210692643654, - "activation_energy_ref": 122.15253405034309, - "activation_energy_abs_error": 2.2595728760934435, - "enthalpy_of_reaction_pred": 73.68565731981653, - "enthalpy_of_reaction_ref": 51.61945631177514, - "enthalpy_of_reaction_abs_error": 22.06620100804139 - }, - "006401": { - "activation_energy_pred": 68.21328118024394, - "activation_energy_ref": 69.76831258044695, - "activation_energy_abs_error": 1.5550314002030063, - "enthalpy_of_reaction_pred": -7.58926238285494, - "enthalpy_of_reaction_ref": -5.804444099339889, - "enthalpy_of_reaction_abs_error": 1.784818283515051 - }, - "010564": { - "activation_energy_pred": 48.84602406070917, - "activation_energy_ref": 49.25303785048891, - "activation_energy_abs_error": 0.40701378977973945, - "enthalpy_of_reaction_pred": 14.300242175464518, - "enthalpy_of_reaction_ref": 15.285140834457707, - "enthalpy_of_reaction_abs_error": 0.9848986589931883 - }, - "009449": { - "activation_energy_pred": 80.59931771014817, - "activation_energy_ref": 80.84497738312348, - "activation_energy_abs_error": 0.24565967297530733, - "enthalpy_of_reaction_pred": 21.34902296430664, - "enthalpy_of_reaction_ref": 22.374907522345893, - "enthalpy_of_reaction_abs_error": 1.0258845580392517 - }, - "003173": { - "activation_energy_pred": 71.29853027951322, - "activation_energy_ref": 71.01733349630376, - "activation_energy_abs_error": 0.2811967832094524, - "enthalpy_of_reaction_pred": 49.960767348413356, - "enthalpy_of_reaction_ref": 53.62147739928332, - "enthalpy_of_reaction_abs_error": 3.660710050869966 - }, - "001240": { - "activation_energy_pred": 115.48290059171268, - "activation_energy_ref": 118.25739890165278, - "activation_energy_abs_error": 2.7744983099400997, - "enthalpy_of_reaction_pred": 95.56390184495831, - "enthalpy_of_reaction_ref": 88.10726455418626, - "enthalpy_of_reaction_abs_error": 7.456637290772051 - }, - "000392": { - "activation_energy_pred": 81.95052169525297, - "activation_energy_ref": 83.94205824838718, - "activation_energy_abs_error": 1.9915365531342104, - "enthalpy_of_reaction_pred": 52.06639355851803, - "enthalpy_of_reaction_ref": 52.58686811698135, - "enthalpy_of_reaction_abs_error": 0.5204745584633201 - }, - "004732": { - "activation_energy_pred": 87.10761690494837, - "activation_energy_ref": 87.72573359959642, - "activation_energy_abs_error": 0.6181166946480516, - "enthalpy_of_reaction_pred": 23.17314834415447, - "enthalpy_of_reaction_ref": 22.954692620638525, - "enthalpy_of_reaction_abs_error": 0.21845572351594456 - }, - "010100": { - "activation_energy_pred": 80.37411704598344, - "activation_energy_ref": 83.22069365190691, - "activation_energy_abs_error": 2.846576605923474, - "enthalpy_of_reaction_pred": 16.327048153063515, - "enthalpy_of_reaction_ref": 18.109786839951994, - "enthalpy_of_reaction_abs_error": 1.7827386868884787 - }, - "006065": { - "activation_energy_pred": 84.5741094329278, - "activation_energy_ref": 89.12148090882692, - "activation_energy_abs_error": 4.547371475899126, - "enthalpy_of_reaction_pred": 31.764553682645783, - "enthalpy_of_reaction_ref": 33.12619053965318, - "enthalpy_of_reaction_abs_error": 1.3616368570073973 - }, - "009811": { - "activation_energy_pred": 98.72797117667506, - "activation_energy_ref": 101.73219861378311, - "activation_energy_abs_error": 3.0042274371080566, - "enthalpy_of_reaction_pred": 86.25185438108747, - "enthalpy_of_reaction_ref": 87.97578469512518, - "enthalpy_of_reaction_abs_error": 1.723930314037716 - }, - "003517": { - "activation_energy_pred": 82.96392468403792, - "activation_energy_ref": 82.15665292140329, - "activation_energy_abs_error": 0.8072717626346275, - "enthalpy_of_reaction_pred": 55.9511050156143, - "enthalpy_of_reaction_ref": 53.11231321858941, - "enthalpy_of_reaction_abs_error": 2.8387917970248964 - }, - "006859": { - "activation_energy_pred": 64.1821892914013, - "activation_energy_ref": 65.56738580114325, - "activation_energy_abs_error": 1.3851965097419452, - "enthalpy_of_reaction_pred": 61.4797813212499, - "enthalpy_of_reaction_ref": 62.053037255303934, - "enthalpy_of_reaction_abs_error": 0.573255934054032 - }, - "007385": { - "activation_energy_pred": 73.59557705413317, - "activation_energy_ref": 73.9125836022722, - "activation_energy_abs_error": 0.31700654813903384, - "enthalpy_of_reaction_pred": 18.871815658319974, - "enthalpy_of_reaction_ref": 21.234946619631955, - "enthalpy_of_reaction_abs_error": 2.363130961311981 - }, - "010332": { - "activation_energy_pred": 97.55692772293696, - "activation_energy_ref": 99.56598679191666, - "activation_energy_abs_error": 2.0090590689796954, - "enthalpy_of_reaction_pred": 89.11190281616291, - "enthalpy_of_reaction_ref": 88.45540121282102, - "enthalpy_of_reaction_abs_error": 0.6565016033418942 - }, - "006257": { - "activation_energy_pred": 125.85339117719559, - "activation_energy_ref": 125.9608993884176, - "activation_energy_abs_error": 0.1075082112220116, - "enthalpy_of_reaction_pred": 42.788126194267534, - "enthalpy_of_reaction_ref": 45.939726703829365, - "enthalpy_of_reaction_abs_error": 3.151600509561831 - }, - "003725": { - "activation_energy_pred": 20.85358150312095, - "activation_energy_ref": 20.425144292443292, - "activation_energy_abs_error": 0.4284372106776573, - "enthalpy_of_reaction_pred": -12.386036529904231, - "enthalpy_of_reaction_ref": -16.343323827022687, - "enthalpy_of_reaction_abs_error": 3.957287297118455 - }, - "001072": { - "activation_energy_pred": 102.22984150465345, - "activation_energy_ref": 105.42577973482548, - "activation_energy_abs_error": 3.1959382301720325, - "enthalpy_of_reaction_pred": 103.52474532369524, - "enthalpy_of_reaction_ref": 103.67294321511872, - "enthalpy_of_reaction_abs_error": 0.14819789142347872 - }, - "004500": { - "activation_energy_pred": 64.32856972311856, - "activation_energy_ref": 64.63262889752514, - "activation_energy_abs_error": 0.30405917440657504, - "enthalpy_of_reaction_pred": 19.79513838145067, - "enthalpy_of_reaction_ref": 19.213270492880838, - "enthalpy_of_reaction_abs_error": 0.5818678885698318 - }, - "002856": { - "activation_energy_pred": 77.95320990603068, - "activation_energy_ref": 80.39979419158772, - "activation_energy_abs_error": 2.446584285557037, - "enthalpy_of_reaction_pred": 74.41755947840284, - "enthalpy_of_reaction_ref": 73.87189620314166, - "enthalpy_of_reaction_abs_error": 0.5456632752611768 - }, - "003984": { - "activation_energy_pred": 77.91942980641034, - "activation_energy_ref": 78.99531590411789, - "activation_energy_abs_error": 1.0758860977075528, - "enthalpy_of_reaction_pred": -9.368347629904747, - "enthalpy_of_reaction_ref": -8.159953497088281, - "enthalpy_of_reaction_abs_error": 1.2083941328164656 - }, - "007518": { - "activation_energy_pred": 56.18756571301492, - "activation_energy_ref": 57.54577253566822, - "activation_energy_abs_error": 1.358206822653301, - "enthalpy_of_reaction_pred": 20.85358150312095, - "enthalpy_of_reaction_ref": 21.40426536128507, - "enthalpy_of_reaction_abs_error": 0.5506838581641205 - }, - "009482": { - "activation_energy_pred": 77.33390807954129, - "activation_energy_ref": 80.76991526735947, - "activation_energy_abs_error": 3.436007187818177, - "enthalpy_of_reaction_pred": 43.62136865174398, - "enthalpy_of_reaction_ref": 46.02026597308577, - "enthalpy_of_reaction_abs_error": 2.398897321341792 - }, - "008550": { - "activation_energy_pred": 78.03203013850725, - "activation_energy_ref": 80.69292920760927, - "activation_energy_abs_error": 2.6608990691020153, - "enthalpy_of_reaction_pred": 8.805345969478367, - "enthalpy_of_reaction_ref": 9.693895832169801, - "enthalpy_of_reaction_abs_error": 0.8885498626914341 - }, - "004993": { - "activation_energy_pred": 74.66528020901023, - "activation_energy_ref": 75.83158983287285, - "activation_energy_abs_error": 1.1663096238626167, - "enthalpy_of_reaction_pred": 70.49906792168622, - "enthalpy_of_reaction_ref": 62.90470293423277, - "enthalpy_of_reaction_abs_error": 7.594364987453446 - }, - "005841": { - "activation_energy_pred": 82.22076249224483, - "activation_energy_ref": 83.70509549390408, - "activation_energy_abs_error": 1.4843330016592517, - "enthalpy_of_reaction_pred": 49.45406585400633, - "enthalpy_of_reaction_ref": 45.83896995855321, - "enthalpy_of_reaction_abs_error": 3.6150958954531234 - }, - "002258": { - "activation_energy_pred": 72.81863476271974, - "activation_energy_ref": 76.54206588529632, - "activation_energy_abs_error": 3.723431122576585, - "enthalpy_of_reaction_pred": 56.42402641038643, - "enthalpy_of_reaction_ref": 59.54135424667038, - "enthalpy_of_reaction_abs_error": 3.1173278362839483 - }, - "008762": { - "activation_energy_pred": 65.48835314364987, - "activation_energy_ref": 67.18138139942312, - "activation_energy_abs_error": 1.6930282557732426, - "enthalpy_of_reaction_pred": 63.2588665682415, - "enthalpy_of_reaction_ref": 60.61876745460904, - "enthalpy_of_reaction_abs_error": 2.640099113632459 - }, - "005419": { - "activation_energy_pred": 120.86519646560191, - "activation_energy_ref": 122.85064866850735, - "activation_energy_abs_error": 1.9854522029054351, - "enthalpy_of_reaction_pred": 32.99189730244689, - "enthalpy_of_reaction_ref": 32.20949574248516, - "enthalpy_of_reaction_abs_error": 0.7824015599617269 - }, - "001885": { - "activation_energy_pred": 91.01484842848731, - "activation_energy_ref": 93.3680625775014, - "activation_energy_abs_error": 2.353214149014093, - "enthalpy_of_reaction_pred": 77.02988718289998, - "enthalpy_of_reaction_ref": 80.9127762025455, - "enthalpy_of_reaction_abs_error": 3.8828890196455177 - }, - "000957": { - "activation_energy_pred": 55.624564052559435, - "activation_energy_ref": 55.52537395537365, - "activation_energy_abs_error": 0.09919009718578309, - "enthalpy_of_reaction_pred": 37.935051881184336, - "enthalpy_of_reaction_ref": 36.82861264134408, - "enthalpy_of_reaction_abs_error": 1.106439239840256 - }, - "008306": { - "activation_energy_pred": 86.85989617437008, - "activation_energy_ref": 88.53065070291632, - "activation_energy_abs_error": 1.6707545285462402, - "enthalpy_of_reaction_pred": -13.82732078069239, - "enthalpy_of_reaction_ref": -14.261858223268064, - "enthalpy_of_reaction_abs_error": 0.4345374425756745 - }, - "008908": { - "activation_energy_pred": 78.12211040419061, - "activation_energy_ref": 80.39939358961419, - "activation_energy_abs_error": 2.2772831854235847, - "enthalpy_of_reaction_pred": 72.2894132019137, - "enthalpy_of_reaction_ref": 72.7591559701541, - "enthalpy_of_reaction_abs_error": 0.46974276824039407 - }, - "011019": { - "activation_energy_pred": 82.78376415270031, - "activation_energy_ref": 84.96565160225146, - "activation_energy_abs_error": 2.181887449551141, - "enthalpy_of_reaction_pred": 11.260033209022367, - "enthalpy_of_reaction_ref": 12.085278752987506, - "enthalpy_of_reaction_abs_error": 0.8252455439651385 - }, - "008134": { - "activation_energy_pred": 97.08400632813573, - "activation_energy_ref": 97.93610497604823, - "activation_energy_abs_error": 0.8520986479124986, - "enthalpy_of_reaction_pred": 30.627290328528034, - "enthalpy_of_reaction_ref": 29.510285801516147, - "enthalpy_of_reaction_abs_error": 1.1170045270118862 - }, - "007940": { - "activation_energy_pred": 132.0576694753545, - "activation_energy_ref": 136.8138609624002, - "activation_energy_abs_error": 4.756191487045726, - "enthalpy_of_reaction_pred": 87.35533763555577, - "enthalpy_of_reaction_ref": 73.216431708046, - "enthalpy_of_reaction_abs_error": 14.138905927509768 - }, - "006892": { - "activation_energy_pred": 91.43146965722553, - "activation_energy_ref": 92.3035091717611, - "activation_energy_abs_error": 0.8720395145355724, - "enthalpy_of_reaction_pred": 63.05618597049033, - "enthalpy_of_reaction_ref": 58.285081517882645, - "enthalpy_of_reaction_abs_error": 4.771104452607688 - }, - "011825": { - "activation_energy_pred": 83.81968720792793, - "activation_energy_ref": 85.23796472509275, - "activation_energy_abs_error": 1.4182775171648245, - "enthalpy_of_reaction_pred": 53.50767780924798, - "enthalpy_of_reaction_ref": 54.219540090853116, - "enthalpy_of_reaction_abs_error": 0.7118622816051356 - }, - "000359": { - "activation_energy_pred": 85.79019301949302, - "activation_energy_ref": 88.02317809947999, - "activation_energy_abs_error": 2.2329850799869746, - "enthalpy_of_reaction_pred": 65.105512014532, - "enthalpy_of_reaction_ref": 40.46481498845969, - "enthalpy_of_reaction_abs_error": 24.640697026072303 - }, - "001871": { - "activation_energy_pred": 80.58805767694139, - "activation_energy_ref": 84.31627501556068, - "activation_energy_abs_error": 3.728217338619288, - "enthalpy_of_reaction_pred": -5.607496538083069, - "enthalpy_of_reaction_ref": -4.259664675977547, - "enthalpy_of_reaction_abs_error": 1.3478318621055223 - }, - "006268": { - "activation_energy_pred": 77.82934954072698, - "activation_energy_ref": 80.36720768854138, - "activation_energy_abs_error": 2.537858147814404, - "enthalpy_of_reaction_pred": 41.932363670377526, - "enthalpy_of_reaction_ref": 44.86705740453908, - "enthalpy_of_reaction_abs_error": 2.9346937341615558 - }, - "009220": { - "activation_energy_pred": 131.69734841267928, - "activation_energy_ref": 144.52885120993597, - "activation_energy_abs_error": 12.83150279725669, - "enthalpy_of_reaction_pred": 138.27320780674927, - "enthalpy_of_reaction_ref": 121.09403441648465, - "enthalpy_of_reaction_abs_error": 17.179173390264623 - }, - "007188": { - "activation_energy_pred": 99.82019439796568, - "activation_energy_ref": 99.78350378148025, - "activation_energy_abs_error": 0.03669061648542993, - "enthalpy_of_reaction_pred": 46.07605589131708, - "enthalpy_of_reaction_ref": 46.182212670944864, - "enthalpy_of_reaction_abs_error": 0.10615677962778136 - }, - "010903": { - "activation_energy_pred": 92.19715191543219, - "activation_energy_ref": 99.66576983075356, - "activation_energy_abs_error": 7.468617915321374, - "enthalpy_of_reaction_pred": 0.5404815940128174, - "enthalpy_of_reaction_ref": -0.4638400515250396, - "enthalpy_of_reaction_abs_error": 1.004321645537857 - }, - "003528": { - "activation_energy_pred": 72.01917240486364, - "activation_energy_ref": 74.69323171474389, - "activation_energy_abs_error": 2.674059309880249, - "enthalpy_of_reaction_pred": -19.502377518016146, - "enthalpy_of_reaction_ref": -20.293646172911394, - "enthalpy_of_reaction_abs_error": 0.7912686548952479 - }, - "006866": { - "activation_energy_pred": 113.23089394989074, - "activation_energy_ref": 114.72688094331534, - "activation_energy_abs_error": 1.4959869934245944, - "enthalpy_of_reaction_pred": 74.1360586481751, - "enthalpy_of_reaction_ref": 72.12884255580138, - "enthalpy_of_reaction_abs_error": 2.00721609237371 - }, - "009012": { - "activation_energy_pred": 57.96665096003562, - "activation_energy_ref": 59.914728519681375, - "activation_energy_abs_error": 1.9480775596457534, - "enthalpy_of_reaction_pred": -13.03911845604307, - "enthalpy_of_reaction_ref": -10.122416828002315, - "enthalpy_of_reaction_abs_error": 2.916701628040755 - }, - "011489": { - "activation_energy_pred": 67.60523938693223, - "activation_energy_ref": 70.94166872045025, - "activation_energy_abs_error": 3.3364293335180264, - "enthalpy_of_reaction_pred": 11.507753939600661, - "enthalpy_of_reaction_ref": 13.18437536174315, - "enthalpy_of_reaction_abs_error": 1.6766214221424889 - }, - "003970": { - "activation_energy_pred": 67.54893922089832, - "activation_energy_ref": 71.23960041865939, - "activation_energy_abs_error": 3.6906611977610737, - "enthalpy_of_reaction_pred": 60.51141846526298, - "enthalpy_of_reaction_ref": 62.61917534083477, - "enthalpy_of_reaction_abs_error": 2.107756875571795 - }, - "009476": { - "activation_energy_pred": 67.3124785235268, - "activation_energy_ref": 70.60916997384629, - "activation_energy_abs_error": 3.2966914503194857, - "enthalpy_of_reaction_pred": 60.353778000338934, - "enthalpy_of_reaction_ref": 56.88446147221839, - "enthalpy_of_reaction_abs_error": 3.469316528120544 - }, - "004369": { - "activation_energy_pred": 80.6443578430044, - "activation_energy_ref": 80.26135606854223, - "activation_energy_abs_error": 0.38300177446217276, - "enthalpy_of_reaction_pred": 25.222474388196133, - "enthalpy_of_reaction_ref": 23.667726213374408, - "enthalpy_of_reaction_abs_error": 1.5547481748217251 - }, - "004967": { - "activation_energy_pred": 46.77417795025394, - "activation_energy_ref": 45.04915004235227, - "activation_energy_abs_error": 1.7250279079016764, - "enthalpy_of_reaction_pred": -4.143692220939556, - "enthalpy_of_reaction_ref": -4.916641343384981, - "enthalpy_of_reaction_abs_error": 0.772949122445425 - }, - "001429": { - "activation_energy_pred": 89.16820298221137, - "activation_energy_ref": 95.23301169277693, - "activation_energy_abs_error": 6.064808710565558, - "enthalpy_of_reaction_pred": 10.53939108364284, - "enthalpy_of_reaction_ref": 6.243035868843435, - "enthalpy_of_reaction_abs_error": 4.296355214799405 - }, - "005089": { - "activation_energy_pred": 96.20572373783216, - "activation_energy_ref": 95.12774133475614, - "activation_energy_abs_error": 1.077982403076021, - "enthalpy_of_reaction_pred": 23.86001036988455, - "enthalpy_of_reaction_ref": 23.070619846170302, - "enthalpy_of_reaction_abs_error": 0.7893905237142462 - }, - "010769": { - "activation_energy_pred": 77.28886794671416, - "activation_energy_ref": 77.44665320124477, - "activation_energy_abs_error": 0.15778525453060865, - "enthalpy_of_reaction_pred": -10.764591747807572, - "enthalpy_of_reaction_ref": -9.316681828844594, - "enthalpy_of_reaction_abs_error": 1.4479099189629778 - }, - "009644": { - "activation_energy_pred": 70.48780788845033, - "activation_energy_ref": 73.44315652028308, - "activation_energy_abs_error": 2.9553486318327487, - "enthalpy_of_reaction_pred": -0.15764046492404304, - "enthalpy_of_reaction_ref": 0.14273085247259587, - "enthalpy_of_reaction_abs_error": 0.3003713173966389 - }, - "008796": { - "activation_energy_pred": 95.91296287442674, - "activation_energy_ref": 98.98282506523537, - "activation_energy_abs_error": 3.069862190808635, - "enthalpy_of_reaction_pred": 31.978494313603733, - "enthalpy_of_reaction_ref": 31.489561240188777, - "enthalpy_of_reaction_abs_error": 0.4889330734149553 - }, - "010335": { - "activation_energy_pred": 101.88078047521412, - "activation_energy_ref": 106.38531773971044, - "activation_energy_abs_error": 4.504537264496321, - "enthalpy_of_reaction_pred": 52.33663435550989, - "enthalpy_of_reaction_ref": 52.7199931803043, - "enthalpy_of_reaction_abs_error": 0.3833588247944135 - }, - "007382": { - "activation_energy_pred": 65.7811140070844, - "activation_energy_ref": 68.38102296911529, - "activation_energy_abs_error": 2.599908962030895, - "enthalpy_of_reaction_pred": 63.19130636900081, - "enthalpy_of_reaction_ref": 61.53488651185762, - "enthalpy_of_reaction_abs_error": 1.6564198571431916 - }, - "006250": { - "activation_energy_pred": 72.52587389928522, - "activation_energy_ref": 74.70642566573224, - "activation_energy_abs_error": 2.1805517664470244, - "enthalpy_of_reaction_pred": 69.54196509887697, - "enthalpy_of_reaction_ref": 70.65852453344269, - "enthalpy_of_reaction_abs_error": 1.1165594345657155 - }, - "003722": { - "activation_energy_pred": 78.1221104041615, - "activation_energy_ref": 78.08418968864135, - "activation_energy_abs_error": 0.03792071552015841, - "enthalpy_of_reaction_pred": 51.53717199768289, - "enthalpy_of_reaction_ref": 50.374489797250135, - "enthalpy_of_reaction_abs_error": 1.162682200432755 - }, - "009218": { - "activation_energy_pred": 56.95324797119247, - "activation_energy_ref": 59.379520939750364, - "activation_energy_abs_error": 2.426272968557896, - "enthalpy_of_reaction_pred": 49.79186685025343, - "enthalpy_of_reaction_ref": 49.96524357001181, - "enthalpy_of_reaction_abs_error": 0.1733767197583802 - }, - "001075": { - "activation_energy_pred": 67.03097769326996, - "activation_energy_ref": 69.77517107050517, - "activation_energy_abs_error": 2.744193377235206, - "enthalpy_of_reaction_pred": 53.99185923722689, - "enthalpy_of_reaction_ref": 52.01361244279542, - "enthalpy_of_reaction_abs_error": 1.9782467944314703 - }, - "001849": { - "activation_energy_pred": 71.54625101009151, - "activation_energy_ref": 71.68659598298836, - "activation_energy_abs_error": 0.14034497289685532, - "enthalpy_of_reaction_pred": 62.583264575718204, - "enthalpy_of_reaction_ref": 63.43689451550017, - "enthalpy_of_reaction_abs_error": 0.8536299397819676 - }, - "004507": { - "activation_energy_pred": 160.39917306246934, - "activation_energy_ref": 170.84652071885648, - "activation_energy_abs_error": 10.447347656387137, - "enthalpy_of_reaction_pred": 77.9419498728239, - "enthalpy_of_reaction_ref": 74.38984375912696, - "enthalpy_of_reaction_abs_error": 3.5521061136969365 - }, - "001247": { - "activation_energy_pred": 72.31193326829816, - "activation_energy_ref": 74.83863625951926, - "activation_energy_abs_error": 2.5267029912211, - "enthalpy_of_reaction_pred": 14.322762241878081, - "enthalpy_of_reaction_ref": 15.169518076552777, - "enthalpy_of_reaction_abs_error": 0.8467558346746955 - }, - "000395": { - "activation_energy_pred": 109.31240239314502, - "activation_energy_ref": 108.32387308604666, - "activation_energy_abs_error": 0.9885293070983607, - "enthalpy_of_reaction_pred": 28.668044550169725, - "enthalpy_of_reaction_ref": 28.944517319032457, - "enthalpy_of_reaction_abs_error": 0.27647276886273175 - }, - "004735": { - "activation_energy_pred": 86.63469551017624, - "activation_energy_ref": 89.11151329765562, - "activation_energy_abs_error": 2.4768177874793764, - "enthalpy_of_reaction_pred": 58.079251292103436, - "enthalpy_of_reaction_ref": 60.899219626095146, - "enthalpy_of_reaction_abs_error": 2.81996833399171 - }, - "010107": { - "activation_energy_pred": 74.54141984370654, - "activation_energy_ref": 97.63803302947781, - "activation_energy_abs_error": 23.096613185771275, - "enthalpy_of_reaction_pred": -6.553339327656431, - "enthalpy_of_reaction_ref": -5.2891837898641825, - "enthalpy_of_reaction_abs_error": 1.2641555377922487 - }, - "009816": { - "activation_energy_pred": 82.58108355494915, - "activation_energy_ref": 84.52479471184779, - "activation_energy_abs_error": 1.9437111568986438, - "enthalpy_of_reaction_pred": -0.1801605313376058, - "enthalpy_of_reaction_ref": -0.06938152376096696, - "enthalpy_of_reaction_abs_error": 0.11077900757663883 - }, - "006062": { - "activation_energy_pred": 108.28773937112419, - "activation_energy_ref": 111.09947339215432, - "activation_energy_abs_error": 2.8117340210301336, - "enthalpy_of_reaction_pred": 68.33714154551853, - "enthalpy_of_reaction_ref": 54.540070412505884, - "enthalpy_of_reaction_abs_error": 13.79707113301265 - }, - "003510": { - "activation_energy_pred": 89.99018540649558, - "activation_energy_ref": 92.73004504141863, - "activation_energy_abs_error": 2.73985963492305, - "enthalpy_of_reaction_pred": 74.12479861496831, - "enthalpy_of_reaction_ref": 66.36454130281345, - "enthalpy_of_reaction_abs_error": 7.760257312154863 - }, - "001623": { - "activation_energy_pred": 113.65877521183575, - "activation_energy_ref": 116.24818128472543, - "activation_energy_abs_error": 2.5894060728896875, - "enthalpy_of_reaction_pred": 75.01434123847866, - "enthalpy_of_reaction_ref": 76.54912499009515, - "enthalpy_of_reaction_abs_error": 1.5347837516164873 - }, - "004351": { - "activation_energy_pred": 82.06312202732079, - "activation_energy_ref": 85.0562333445414, - "activation_energy_abs_error": 2.9931113172206096, - "enthalpy_of_reaction_pred": 48.755943795025814, - "enthalpy_of_reaction_ref": 51.598754523991374, - "enthalpy_of_reaction_abs_error": 2.84281072896556 - }, - "005283": { - "activation_energy_pred": 104.03144681811682, - "activation_energy_ref": 105.44904991879594, - "activation_energy_abs_error": 1.4176031006791163, - "enthalpy_of_reaction_pred": 51.2218910678057, - "enthalpy_of_reaction_ref": 52.502336569858016, - "enthalpy_of_reaction_abs_error": 1.2804455020523164 - }, - "006406": { - "activation_energy_pred": 61.2996207899123, - "activation_energy_ref": 63.85286714203539, - "activation_energy_abs_error": 2.5532463521230966, - "enthalpy_of_reaction_pred": 31.59565318451496, - "enthalpy_of_reaction_ref": 31.28970224101795, - "enthalpy_of_reaction_abs_error": 0.3059509434970096 - }, - "010563": { - "activation_energy_pred": 80.01379598327912, - "activation_energy_ref": 83.84590930497507, - "activation_energy_abs_error": 3.8321133216959424, - "enthalpy_of_reaction_pred": 58.01169109286275, - "enthalpy_of_reaction_ref": 55.60313749933266, - "enthalpy_of_reaction_abs_error": 2.408553593530087 - }, - "003948": { - "activation_energy_pred": 62.999885804456426, - "activation_energy_ref": 64.97577591470326, - "activation_energy_abs_error": 1.9758901102468371, - "enthalpy_of_reaction_pred": 28.217643221782055, - "enthalpy_of_reaction_ref": 28.854708668397507, - "enthalpy_of_reaction_abs_error": 0.637065446615452 - }, - "003174": { - "activation_energy_pred": 96.07060333935078, - "activation_energy_ref": 100.97329759426066, - "activation_energy_abs_error": 4.902694254909875, - "enthalpy_of_reaction_pred": 89.4271837460401, - "enthalpy_of_reaction_ref": 95.72975099808536, - "enthalpy_of_reaction_abs_error": 6.3025672520452645 - }, - "006634": { - "activation_energy_pred": 73.50549678847892, - "activation_energy_ref": 76.56325386741082, - "activation_energy_abs_error": 3.0577570789318997, - "enthalpy_of_reaction_pred": 3.7833711582352407, - "enthalpy_of_reaction_ref": 5.270402808469953, - "enthalpy_of_reaction_abs_error": 1.4870316502347123 - }, - "011683": { - "activation_energy_pred": 103.29954465953051, - "activation_energy_ref": 113.95735116870492, - "activation_energy_abs_error": 10.657806509174407, - "enthalpy_of_reaction_pred": 15.71900635981001, - "enthalpy_of_reaction_ref": 16.154506735212635, - "enthalpy_of_reaction_abs_error": 0.43550037540262565 - }, - "010751": { - "activation_energy_pred": 66.56931633170461, - "activation_energy_ref": 66.83363705972442, - "activation_energy_abs_error": 0.2643207280198112, - "enthalpy_of_reaction_pred": 19.18709658816806, - "enthalpy_of_reaction_ref": 19.398578991094837, - "enthalpy_of_reaction_abs_error": 0.21148240292677656 - }, - "002294": { - "activation_energy_pred": 90.4068066352047, - "activation_energy_ref": 91.97376117555541, - "activation_energy_abs_error": 1.5669545403507072, - "enthalpy_of_reaction_pred": 71.17466991420952, - "enthalpy_of_reaction_ref": 74.39422546932474, - "enthalpy_of_reaction_abs_error": 3.219555555115221 - }, - "003346": { - "activation_energy_pred": 45.58061443010229, - "activation_energy_ref": 47.41431480250321, - "activation_energy_abs_error": 1.8337003724009264, - "enthalpy_of_reaction_pred": 16.631069049733924, - "enthalpy_of_reaction_ref": 17.95570854586549, - "enthalpy_of_reaction_abs_error": 1.3246394961315673 - }, - "001411": { - "activation_energy_pred": 92.60251311096363, - "activation_energy_ref": 95.01139850972686, - "activation_energy_abs_error": 2.408885398763232, - "enthalpy_of_reaction_pred": 5.021974811243126, - "enthalpy_of_reaction_ref": 5.043379427166656, - "enthalpy_of_reaction_abs_error": 0.02140461592352949 - }, - "004163": { - "activation_energy_pred": 84.74300993108773, - "activation_energy_ref": 86.18368999191443, - "activation_energy_abs_error": 1.4406800608267076, - "enthalpy_of_reaction_pred": 66.06261483731214, - "enthalpy_of_reaction_ref": 55.58106152858818, - "enthalpy_of_reaction_abs_error": 10.48155330872396 - }, - "000705": { - "activation_energy_pred": 134.35471625003265, - "activation_energy_ref": 141.81404075643513, - "activation_energy_abs_error": 7.459324506402481, - "enthalpy_of_reaction_pred": 128.87108007722418, - "enthalpy_of_reaction_ref": 130.0855768668116, - "enthalpy_of_reaction_abs_error": 1.2144967895874288 - }, - "005277": { - "activation_energy_pred": 96.77998543149442, - "activation_energy_ref": 97.56529269862222, - "activation_energy_abs_error": 0.7853072671277914, - "enthalpy_of_reaction_pred": 94.2126978598535, - "enthalpy_of_reaction_ref": 85.03424403283861, - "enthalpy_of_reaction_abs_error": 9.178453827014891 - }, - "011445": { - "activation_energy_pred": 62.20042344662943, - "activation_energy_ref": 62.922940743446816, - "activation_energy_abs_error": 0.7225172968173865, - "enthalpy_of_reaction_pred": 14.953324101574253, - "enthalpy_of_reaction_ref": 15.46044538874412, - "enthalpy_of_reaction_abs_error": 0.5071212871698663 - }, - "007520": { - "activation_energy_pred": 97.27542689270922, - "activation_energy_ref": 106.36210428259801, - "activation_energy_abs_error": 9.086677389888791, - "enthalpy_of_reaction_pred": 31.730773582996335, - "enthalpy_of_reaction_ref": 29.560683972085826, - "enthalpy_of_reaction_abs_error": 2.170089610910509 - }, - "010597": { - "activation_energy_pred": 84.96821059525246, - "activation_energy_ref": 86.91564920693054, - "activation_energy_abs_error": 1.9474386116780806, - "enthalpy_of_reaction_pred": 26.280917509866413, - "enthalpy_of_reaction_ref": 19.623969404463423, - "enthalpy_of_reaction_abs_error": 6.656948105402989 - }, - "002052": { - "activation_energy_pred": 82.04060196090722, - "activation_energy_ref": 83.83425030493527, - "activation_energy_abs_error": 1.7936483440280426, - "enthalpy_of_reaction_pred": 14.36780237473431, - "enthalpy_of_reaction_ref": 16.27181724255206, - "enthalpy_of_reaction_abs_error": 1.9040148678177502 - }, - "003180": { - "activation_energy_pred": 88.00841956169461, - "activation_energy_ref": 89.92960075766314, - "activation_energy_abs_error": 1.9211811959685292, - "enthalpy_of_reaction_pred": 37.8337115823233, - "enthalpy_of_reaction_ref": 38.39352658393909, - "enthalpy_of_reaction_abs_error": 0.5598150016157888 - }, - "008568": { - "activation_energy_pred": 103.63734565579216, - "activation_energy_ref": 107.54531752923504, - "activation_energy_abs_error": 3.907971873442875, - "enthalpy_of_reaction_pred": 35.22138387779705, - "enthalpy_of_reaction_ref": 35.35870921445894, - "enthalpy_of_reaction_abs_error": 0.1373253366618883 - }, - "011677": { - "activation_energy_pred": 112.67915232264204, - "activation_energy_ref": 115.1589048851747, - "activation_energy_abs_error": 2.479752562532667, - "enthalpy_of_reaction_pred": 34.635862150928006, - "enthalpy_of_reaction_ref": 35.82601098465966, - "enthalpy_of_reaction_abs_error": 1.190148833731655 - }, - "007712": { - "activation_energy_pred": 99.5612136341515, - "activation_energy_ref": 101.9741762355261, - "activation_energy_abs_error": 2.412962601374602, - "enthalpy_of_reaction_pred": 50.15218791298685, - "enthalpy_of_reaction_ref": 38.97373318031896, - "enthalpy_of_reaction_abs_error": 11.178454732667888 - }, - "002260": { - "activation_energy_pred": 100.76603718748083, - "activation_energy_ref": 104.7080021079455, - "activation_energy_abs_error": 3.9419649204646703, - "enthalpy_of_reaction_pred": 33.23961803299608, - "enthalpy_of_reaction_ref": 31.06930385355372, - "enthalpy_of_reaction_abs_error": 2.1703141794423573 - }, - "009688": { - "activation_energy_pred": 49.54414611967513, - "activation_energy_ref": 51.29000644534244, - "activation_energy_abs_error": 1.7458603256673086, - "enthalpy_of_reaction_pred": 24.25411153220921, - "enthalpy_of_reaction_ref": 24.63610293986858, - "enthalpy_of_reaction_abs_error": 0.38199140765937045 - }, - "000537": { - "activation_energy_pred": 77.22130774744437, - "activation_energy_ref": 80.01925482749357, - "activation_energy_abs_error": 2.797947080049198, - "enthalpy_of_reaction_pred": 28.30772348746541, - "enthalpy_of_reaction_ref": 28.938079636893235, - "enthalpy_of_reaction_abs_error": 0.6303561494278256 - }, - "005879": { - "activation_energy_pred": 84.83309019674198, - "activation_energy_ref": 86.87408850295469, - "activation_energy_abs_error": 2.040998306212714, - "enthalpy_of_reaction_pred": 69.39558466718881, - "enthalpy_of_reaction_ref": 40.1312429496611, - "enthalpy_of_reaction_abs_error": 29.264341717527714 - }, - "004197": { - "activation_energy_pred": 63.3264267675404, - "activation_energy_ref": 66.59310496880789, - "activation_energy_abs_error": 3.2666782012674958, - "enthalpy_of_reaction_pred": -9.920089257124346, - "enthalpy_of_reaction_ref": -10.5513115056674, - "enthalpy_of_reaction_abs_error": 0.6312222485430539 - }, - "005045": { - "activation_energy_pred": 70.73552861905773, - "activation_energy_ref": 72.33118536285474, - "activation_energy_abs_error": 1.595656743797008, - "enthalpy_of_reaction_pred": 50.39990864356514, - "enthalpy_of_reaction_ref": 50.02348040038487, - "enthalpy_of_reaction_abs_error": 0.37642824318027124 - }, - "007376": { - "activation_energy_pred": 102.46630220205407, - "activation_energy_ref": 105.54998117449577, - "activation_energy_abs_error": 3.083678972441703, - "enthalpy_of_reaction_pred": 21.64178382771206, - "enthalpy_of_reaction_ref": 19.167299652501242, - "enthalpy_of_reaction_abs_error": 2.4744841752108186 - }, - "011213": { - "activation_energy_pred": 120.95527673128527, - "activation_energy_ref": 125.10260965698399, - "activation_energy_abs_error": 4.14733292569872, - "enthalpy_of_reaction_pred": 88.31244045833591, - "enthalpy_of_reaction_ref": 88.48878308408894, - "enthalpy_of_reaction_abs_error": 0.17634262575302273 - }, - "002604": { - "activation_energy_pred": 102.4437821356405, - "activation_energy_ref": 107.1281214475166, - "activation_energy_abs_error": 4.684339311876101, - "enthalpy_of_reaction_pred": 68.97896343842149, - "enthalpy_of_reaction_ref": 73.39673606934957, - "enthalpy_of_reaction_abs_error": 4.417772630928084 - }, - "001081": { - "activation_energy_pred": 89.62986434379127, - "activation_energy_ref": 91.84349284903146, - "activation_energy_abs_error": 2.2136285052401945, - "enthalpy_of_reaction_pred": 79.51835452206433, - "enthalpy_of_reaction_ref": 79.13882329952321, - "enthalpy_of_reaction_abs_error": 0.37953122254111804 - }, - "000153": { - "activation_energy_pred": 90.1027857385634, - "activation_energy_ref": 91.5568400684424, - "activation_energy_abs_error": 1.4540543298789999, - "enthalpy_of_reaction_pred": 81.08349913814163, - "enthalpy_of_reaction_ref": 78.86195759556722, - "enthalpy_of_reaction_abs_error": 2.221541542574414 - }, - "005421": { - "activation_energy_pred": 117.10434537378023, - "activation_energy_ref": 123.56964159299969, - "activation_energy_abs_error": 6.465296219219454, - "enthalpy_of_reaction_pred": 38.19403264496941, - "enthalpy_of_reaction_ref": 40.029216940980405, - "enthalpy_of_reaction_abs_error": 1.8351842960109934 - }, - "000361": { - "activation_energy_pred": 61.029379992891336, - "activation_energy_ref": 61.07829149617464, - "activation_energy_abs_error": 0.048911503283306956, - "enthalpy_of_reaction_pred": 35.78438553828164, - "enthalpy_of_reaction_ref": 39.11608319732477, - "enthalpy_of_reaction_abs_error": 3.3316976590431295 - }, - "005613": { - "activation_energy_pred": 83.90976747361128, - "activation_energy_ref": 86.00730147783179, - "activation_energy_abs_error": 2.097534004220506, - "enthalpy_of_reaction_pred": 44.65729170697159, - "enthalpy_of_reaction_ref": 36.30170801549684, - "enthalpy_of_reaction_abs_error": 8.355583691474749 - }, - "007144": { - "activation_energy_pred": 67.85296011753962, - "activation_energy_ref": 70.11983986085397, - "activation_energy_abs_error": 2.266879743314348, - "enthalpy_of_reaction_pred": -6.373178796318825, - "enthalpy_of_reaction_ref": -6.503218983038096, - "enthalpy_of_reaction_abs_error": 0.13004018671927042 - }, - "008930": { - "activation_energy_pred": 85.1934112594463, - "activation_energy_ref": 85.83147527492838, - "activation_energy_abs_error": 0.6380640154820867, - "enthalpy_of_reaction_pred": 69.60952529814676, - "enthalpy_of_reaction_ref": 69.62106133819907, - "enthalpy_of_reaction_abs_error": 0.011536040052305907 - }, - "011021": { - "activation_energy_pred": 111.9022100312286, - "activation_energy_ref": 112.22326525888639, - "activation_energy_abs_error": 0.32105522765778005, - "enthalpy_of_reaction_pred": 18.44393439637497, - "enthalpy_of_reaction_ref": 18.693683129240526, - "enthalpy_of_reaction_abs_error": 0.2497487328655552 - }, - "006096": { - "activation_energy_pred": 71.90657207279583, - "activation_energy_ref": 75.10443878355727, - "activation_energy_abs_error": 3.1978667107614456, - "enthalpy_of_reaction_pred": 65.01543174887775, - "enthalpy_of_reaction_ref": 68.93519689666573, - "enthalpy_of_reaction_abs_error": 3.9197651477879845 - }, - "007978": { - "activation_energy_pred": 87.828259030357, - "activation_energy_ref": 89.76366755497293, - "activation_energy_abs_error": 1.935408524615923, - "enthalpy_of_reaction_pred": 82.96392468406702, - "enthalpy_of_reaction_ref": 81.80197692400543, - "enthalpy_of_reaction_abs_error": 1.1619477600615937 - }, - "002436": { - "activation_energy_pred": 85.23845139227342, - "activation_energy_ref": 87.92866739508463, - "activation_energy_abs_error": 2.690216002811212, - "enthalpy_of_reaction_pred": 16.304528086649952, - "enthalpy_of_reaction_ref": 18.08396896760678, - "enthalpy_of_reaction_abs_error": 1.7794408809568267 - }, - "004960": { - "activation_energy_pred": 115.14509959542193, - "activation_energy_ref": 119.52605032114661, - "activation_energy_abs_error": 4.380950725724688, - "enthalpy_of_reaction_pred": 42.8106462606811, - "enthalpy_of_reaction_ref": 43.23991334970924, - "enthalpy_of_reaction_abs_error": 0.42926708902814426 - }, - "009643": { - "activation_energy_pred": 72.4695737332222, - "activation_energy_ref": 76.09518841825775, - "activation_energy_abs_error": 3.6256146850355435, - "enthalpy_of_reaction_pred": 59.4529753435927, - "enthalpy_of_reaction_ref": 57.066536853526486, - "enthalpy_of_reaction_abs_error": 2.3864384900662117 - }, - "003379": { - "activation_energy_pred": 85.58751242174185, - "activation_energy_ref": 85.29931513185147, - "activation_energy_abs_error": 0.28819728989037685, - "enthalpy_of_reaction_pred": 63.84438829513965, - "enthalpy_of_reaction_ref": 54.35665667903959, - "enthalpy_of_reaction_abs_error": 9.487731616100064 - }, - "008791": { - "activation_energy_pred": 91.29634925871505, - "activation_energy_ref": 88.81280430351035, - "activation_energy_abs_error": 2.4835449552047066, - "enthalpy_of_reaction_pred": 68.61864237577538, - "enthalpy_of_reaction_ref": 69.64358635465032, - "enthalpy_of_reaction_abs_error": 1.0249439788749442 - }, - "006439": { - "activation_energy_pred": 139.96221278811572, - "activation_energy_ref": 141.36096926912433, - "activation_energy_abs_error": 1.3987564810086042, - "enthalpy_of_reaction_pred": 90.11404577177018, - "enthalpy_of_reaction_ref": 88.47034014211386, - "enthalpy_of_reaction_abs_error": 1.6437056296563242 - }, - "003977": { - "activation_energy_pred": 82.9188845512108, - "activation_energy_ref": 83.19655499485089, - "activation_energy_abs_error": 0.2776704436400905, - "enthalpy_of_reaction_pred": 58.124291424959665, - "enthalpy_of_reaction_ref": 63.56667413760442, - "enthalpy_of_reaction_abs_error": 5.442382712644758 - }, - "002099": { - "activation_energy_pred": 103.52474532369524, - "activation_energy_ref": 105.4415436507843, - "activation_energy_abs_error": 1.9167983270890545, - "enthalpy_of_reaction_pred": 102.53386240129475, - "enthalpy_of_reaction_ref": 103.58167190273525, - "enthalpy_of_reaction_abs_error": 1.0478095014404971 - }, - "009471": { - "activation_energy_pred": 70.48780788847944, - "activation_energy_ref": 71.91651607336826, - "activation_energy_abs_error": 1.4287081848888192, - "enthalpy_of_reaction_pred": 12.498636862030253, - "enthalpy_of_reaction_ref": 11.182710699591553, - "enthalpy_of_reaction_abs_error": 1.3159261624387 - }, - "010138": { - "activation_energy_pred": 125.729530811921, - "activation_energy_ref": 126.30664216121659, - "activation_energy_abs_error": 0.5771113492955919, - "enthalpy_of_reaction_pred": 66.43419593322324, - "enthalpy_of_reaction_ref": 65.95981113554444, - "enthalpy_of_reaction_abs_error": 0.4743847976787947 - }, - "009829": { - "activation_energy_pred": 57.40364929958014, - "activation_energy_ref": 57.5632724565221, - "activation_energy_abs_error": 0.1596231569419615, - "enthalpy_of_reaction_pred": 32.72165650539682, - "enthalpy_of_reaction_ref": 26.534714109351626, - "enthalpy_of_reaction_abs_error": 6.186942396045197 - }, - "010904": { - "activation_energy_pred": 92.8051937087148, - "activation_energy_ref": 94.18337914400036, - "activation_energy_abs_error": 1.378185435285559, - "enthalpy_of_reaction_pred": 21.77690422622254, - "enthalpy_of_reaction_ref": 21.32478043338051, - "enthalpy_of_reaction_abs_error": 0.4521237928420305 - }, - "009015": { - "activation_energy_pred": 58.597212819731794, - "activation_energy_ref": 58.78841964979074, - "activation_energy_abs_error": 0.19120683005894534, - "enthalpy_of_reaction_pred": 33.21709796661162, - "enthalpy_of_reaction_ref": 31.923561021016212, - "enthalpy_of_reaction_abs_error": 1.293536945595406 - }, - "006861": { - "activation_energy_pred": 94.98964015126694, - "activation_energy_ref": 94.50251426105388, - "activation_energy_abs_error": 0.48712589021306485, - "enthalpy_of_reaction_pred": 17.385491274733795, - "enthalpy_of_reaction_ref": 18.068419659946812, - "enthalpy_of_reaction_abs_error": 0.6829283852130175 - }, - "001278": { - "activation_energy_pred": 115.30274006034597, - "activation_energy_ref": 118.44294315518346, - "activation_energy_abs_error": 3.1402030948374886, - "enthalpy_of_reaction_pred": 27.2718004322669, - "enthalpy_of_reaction_ref": 27.501437411177903, - "enthalpy_of_reaction_abs_error": 0.2296369789110031 - }, - "000198": { - "activation_energy_pred": 101.45289921326912, - "activation_energy_ref": 104.78736529898015, - "activation_energy_abs_error": 3.3344660857110284, - "enthalpy_of_reaction_pred": 16.01176722321543, - "enthalpy_of_reaction_ref": 14.814883118262514, - "enthalpy_of_reaction_abs_error": 1.1968841049529146 - }, - "001876": { - "activation_energy_pred": 86.76981590868672, - "activation_energy_ref": 90.8122350947524, - "activation_energy_abs_error": 4.042419186065672, - "enthalpy_of_reaction_pred": 12.003195400815457, - "enthalpy_of_reaction_ref": 12.764903616975062, - "enthalpy_of_reaction_abs_error": 0.7617082161596045 - }, - "004538": { - "activation_energy_pred": 141.45979720490868, - "activation_energy_ref": 145.26864588444005, - "activation_energy_abs_error": 3.8088486795313656, - "enthalpy_of_reaction_pred": 123.13972317383741, - "enthalpy_of_reaction_ref": 125.38563085219357, - "enthalpy_of_reaction_abs_error": 2.2459076783561613 - }, - "009227": { - "activation_energy_pred": 54.31840020031086, - "activation_energy_ref": 56.219911267777206, - "activation_energy_abs_error": 1.9015110674663447, - "enthalpy_of_reaction_pred": 48.44066286520683, - "enthalpy_of_reaction_ref": 40.15418205966125, - "enthalpy_of_reaction_abs_error": 8.28648080554558 - }, - "007947": { - "activation_energy_pred": 98.07488925053622, - "activation_energy_ref": 100.16800360879279, - "activation_energy_abs_error": 2.093114358256571, - "enthalpy_of_reaction_pred": 133.5214737925271, - "enthalpy_of_reaction_ref": 61.97300946904579, - "enthalpy_of_reaction_abs_error": 71.54846432348131 - }, - "008133": { - "activation_energy_pred": 129.69306250146474, - "activation_energy_ref": 133.84684705582913, - "activation_energy_abs_error": 4.1537845543643925, - "enthalpy_of_reaction_pred": 87.13013697139104, - "enthalpy_of_reaction_ref": 84.3505541626073, - "enthalpy_of_reaction_abs_error": 2.7795828087837435 - }, - "011822": { - "activation_energy_pred": 72.2894132019137, - "activation_energy_ref": 75.13176964392187, - "activation_energy_abs_error": 2.8423564420081675, - "enthalpy_of_reaction_pred": -5.900257401517592, - "enthalpy_of_reaction_ref": -6.314283229177818, - "enthalpy_of_reaction_abs_error": 0.41402582766022533 - }, - "002409": { - "activation_energy_pred": 92.45613267924637, - "activation_energy_ref": 93.7697611838812, - "activation_energy_abs_error": 1.3136285046348348, - "enthalpy_of_reaction_pred": 77.23256778068026, - "enthalpy_of_reaction_ref": 77.86276751954574, - "enthalpy_of_reaction_abs_error": 0.6301997388654854 - }, - "006895": { - "activation_energy_pred": 125.25660941711976, - "activation_energy_ref": 123.1448886032158, - "activation_energy_abs_error": 2.1117208139039576, - "enthalpy_of_reaction_pred": 83.41432601239649, - "enthalpy_of_reaction_ref": 85.88801688849344, - "enthalpy_of_reaction_abs_error": 2.4736908760969527 - }, - "001882": { - "activation_energy_pred": 48.98114445921965, - "activation_energy_ref": 47.30447335189092, - "activation_energy_abs_error": 1.6766711073287297, - "enthalpy_of_reaction_pred": 3.9410116231592838, - "enthalpy_of_reaction_ref": 4.22977495752275, - "enthalpy_of_reaction_abs_error": 0.28876333436346613 - }, - "000950": { - "activation_energy_pred": 87.10761690496292, - "activation_energy_ref": 90.67608160807868, - "activation_energy_abs_error": 3.568464703115751, - "enthalpy_of_reaction_pred": 23.612289639306255, - "enthalpy_of_reaction_ref": 22.707001650880557, - "enthalpy_of_reaction_abs_error": 0.9052879884256981 - }, - "007349": { - "activation_energy_pred": 63.34894683395396, - "activation_energy_ref": 60.29624297074042, - "activation_energy_abs_error": 3.0527038632135373, - "enthalpy_of_reaction_pred": 35.1313036121428, - "enthalpy_of_reaction_ref": 22.24008824629709, - "enthalpy_of_reaction_abs_error": 12.89121536584571 - }, - "008301": { - "activation_energy_pred": 84.51780926689389, - "activation_energy_ref": 87.26330400112784, - "activation_energy_abs_error": 2.7454947342339437, - "enthalpy_of_reaction_pred": 78.95535286163795, - "enthalpy_of_reaction_ref": 79.05091186097707, - "enthalpy_of_reaction_abs_error": 0.0955589993391186 - }, - "004994": { - "activation_energy_pred": 77.54784871052834, - "activation_energy_ref": 81.27697434206493, - "activation_energy_abs_error": 3.72912563153659, - "enthalpy_of_reaction_pred": 6.249318431015126, - "enthalpy_of_reaction_ref": 3.681673878192669, - "enthalpy_of_reaction_abs_error": 2.5676445528224576 - }, - "000508": { - "activation_energy_pred": 127.49735602570581, - "activation_energy_ref": 129.7688360120519, - "activation_energy_abs_error": 2.271479986346094, - "enthalpy_of_reaction_pred": 112.16119079501368, - "enthalpy_of_reaction_ref": 109.76214420076576, - "enthalpy_of_reaction_abs_error": 2.3990465942479204 - }, - "005846": { - "activation_energy_pred": 63.55162743170513, - "activation_energy_ref": 66.28186003002338, - "activation_energy_abs_error": 2.7302325983182527, - "enthalpy_of_reaction_pred": 52.246554089855636, - "enthalpy_of_reaction_ref": 54.4844291494519, - "enthalpy_of_reaction_abs_error": 2.237875059596263 - }, - "011648": { - "activation_energy_pred": 116.47378351408406, - "activation_energy_ref": 117.67880669882288, - "activation_energy_abs_error": 1.2050231847388204, - "enthalpy_of_reaction_pred": 31.753293649439, - "enthalpy_of_reaction_ref": 33.72441456397064, - "enthalpy_of_reaction_abs_error": 1.9711209145316388 - }, - "008765": { - "activation_energy_pred": 73.34785632352578, - "activation_energy_ref": 73.05063718490419, - "activation_energy_abs_error": 0.29721913862158544, - "enthalpy_of_reaction_pred": 13.466999717988074, - "enthalpy_of_reaction_ref": 11.726746647211257, - "enthalpy_of_reaction_abs_error": 1.7402530707768165 - }, - "002851": { - "activation_energy_pred": 70.42024768918054, - "activation_energy_ref": 71.23210099045536, - "activation_energy_abs_error": 0.811853301274823, - "enthalpy_of_reaction_pred": 34.00530029123183, - "enthalpy_of_reaction_ref": 33.51603360992158, - "enthalpy_of_reaction_abs_error": 0.4892666813102551 - }, - "003983": { - "activation_energy_pred": 69.51944503249251, - "activation_energy_ref": 71.04681740436354, - "activation_energy_abs_error": 1.5273723718710244, - "enthalpy_of_reaction_pred": 25.47019511880353, - "enthalpy_of_reaction_ref": 26.4279190916277, - "enthalpy_of_reaction_abs_error": 0.9577239728241693 - }, - "009485": { - "activation_energy_pred": 120.32471487155999, - "activation_energy_ref": 123.18183711273014, - "activation_energy_abs_error": 2.8571222411701456, - "enthalpy_of_reaction_pred": 99.02073204010958, - "enthalpy_of_reaction_ref": 89.03934437697171, - "enthalpy_of_reaction_abs_error": 9.981387663137866 - }, - "008557": { - "activation_energy_pred": 85.21593132583075, - "activation_energy_ref": 89.2039362154319, - "activation_energy_abs_error": 3.988004889601143, - "enthalpy_of_reaction_pred": 21.88950455831946, - "enthalpy_of_reaction_ref": 22.110267898766324, - "enthalpy_of_reaction_abs_error": 0.22076334044686519 - }, - "005248": { - "activation_energy_pred": 90.4743668344745, - "activation_energy_ref": 91.44821171913645, - "activation_energy_abs_error": 0.9738448846619576, - "enthalpy_of_reaction_pred": 73.79825765191345, - "enthalpy_of_reaction_ref": 71.097732956463, - "enthalpy_of_reaction_abs_error": 2.70052469545044 - }, - "005825": { - "activation_energy_pred": 48.44066286520683, - "activation_energy_ref": 52.32445634022588, - "activation_energy_abs_error": 3.883793475019047, - "enthalpy_of_reaction_pred": 22.587626617285423, - "enthalpy_of_reaction_ref": 21.05717902793549, - "enthalpy_of_reaction_abs_error": 1.530447589349933 - }, - "005019": { - "activation_energy_pred": 88.5714212221501, - "activation_energy_ref": 91.63704901674646, - "activation_energy_abs_error": 3.0656277945963666, - "enthalpy_of_reaction_pred": 3.107769165711943, - "enthalpy_of_reaction_ref": 3.0626964221009985, - "enthalpy_of_reaction_abs_error": 0.0450727436109446 - }, - "008706": { - "activation_energy_pred": 62.23420354622067, - "activation_energy_ref": 66.0229337545461, - "activation_energy_abs_error": 3.7887302083254326, - "enthalpy_of_reaction_pred": 47.83262107189512, - "enthalpy_of_reaction_ref": 46.18594070459949, - "enthalpy_of_reaction_abs_error": 1.6466803672956303 - }, - "011419": { - "activation_energy_pred": 65.19559228021535, - "activation_energy_ref": 66.16715588318766, - "activation_energy_abs_error": 0.97156360297231, - "enthalpy_of_reaction_pred": 20.786021303851157, - "enthalpy_of_reaction_ref": 22.571208668436157, - "enthalpy_of_reaction_abs_error": 1.7851873645849992 - }, - "002832": { - "activation_energy_pred": 91.5778500889428, - "activation_energy_ref": 105.32322166093218, - "activation_energy_abs_error": 13.74537157198938, - "enthalpy_of_reaction_pred": 6.778539991835714, - "enthalpy_of_reaction_ref": 4.865916177659528, - "enthalpy_of_reaction_abs_error": 1.912623814176186 - }, - "008534": { - "activation_energy_pred": 94.13387762740604, - "activation_energy_ref": 93.01333945416263, - "activation_energy_abs_error": 1.1205381732434034, - "enthalpy_of_reaction_pred": 87.96337942883838, - "enthalpy_of_reaction_ref": 83.19114592619007, - "enthalpy_of_reaction_abs_error": 4.772233502648305 - }, - "000759": { - "activation_energy_pred": 110.05556458496721, - "activation_energy_ref": 111.34123339361395, - "activation_energy_abs_error": 1.285668808646733, - "enthalpy_of_reaction_pred": 51.37953153275885, - "enthalpy_of_reaction_ref": 48.199410325527424, - "enthalpy_of_reaction_abs_error": 3.180121207231423 - }, - "007118": { - "activation_energy_pred": 120.54991553575383, - "activation_energy_ref": 124.22559253347572, - "activation_energy_abs_error": 3.6756769977218937, - "enthalpy_of_reaction_pred": 97.89472871922771, - "enthalpy_of_reaction_ref": 91.98098418582231, - "enthalpy_of_reaction_abs_error": 5.913744533405406 - }, - "011841": { - "activation_energy_pred": 67.60523938693223, - "activation_energy_ref": 73.1357319217932, - "activation_energy_abs_error": 5.530492534860969, - "enthalpy_of_reaction_pred": 26.866439236706356, - "enthalpy_of_reaction_ref": 26.66621599390055, - "enthalpy_of_reaction_abs_error": 0.20022324280580506 - }, - "009082": { - "activation_energy_pred": 136.4716024932859, - "activation_energy_ref": 140.97535768328817, - "activation_energy_abs_error": 4.503755190002266, - "enthalpy_of_reaction_pred": 117.35206610438763, - "enthalpy_of_reaction_ref": 115.45081500266679, - "enthalpy_of_reaction_abs_error": 1.9012511017208453 - }, - "007924": { - "activation_energy_pred": 83.30172568032867, - "activation_energy_ref": 84.20769623946398, - "activation_energy_abs_error": 0.9059705591353122, - "enthalpy_of_reaction_pred": 20.087899244885193, - "enthalpy_of_reaction_ref": 17.997669349831995, - "enthalpy_of_reaction_abs_error": 2.0902298950531986 - }, - "008150": { - "activation_energy_pred": 56.82938760591787, - "activation_energy_ref": 59.81623319294886, - "activation_energy_abs_error": 2.9868455870309845, - "enthalpy_of_reaction_pred": -108.83948099837289, - "enthalpy_of_reaction_ref": -106.45061179235927, - "enthalpy_of_reaction_abs_error": 2.3888692060136236 - }, - "010993": { - "activation_energy_pred": 59.07013421450392, - "activation_energy_ref": 62.16581363035948, - "activation_energy_abs_error": 3.0956794158555567, - "enthalpy_of_reaction_pred": 31.663213383755647, - "enthalpy_of_reaction_ref": 28.896393242728664, - "enthalpy_of_reaction_abs_error": 2.766820141026983 - }, - "000933": { - "activation_energy_pred": 78.7977123967139, - "activation_energy_ref": 77.50620761327446, - "activation_energy_abs_error": 1.29150478343945, - "enthalpy_of_reaction_pred": -9.616068360512145, - "enthalpy_of_reaction_ref": -11.72597110827337, - "enthalpy_of_reaction_abs_error": 2.1099027477612253 - }, - "002658": { - "activation_energy_pred": 123.6351646350231, - "activation_energy_ref": 133.80230059919995, - "activation_energy_abs_error": 10.16713596417685, - "enthalpy_of_reaction_pred": 83.98858770608786, - "enthalpy_of_reaction_ref": 88.83224624057766, - "enthalpy_of_reaction_abs_error": 4.843658534489805 - }, - "008362": { - "activation_energy_pred": 86.27437444750103, - "activation_energy_ref": 94.01485539408168, - "activation_energy_abs_error": 7.740480946580647, - "enthalpy_of_reaction_pred": 60.488898398849415, - "enthalpy_of_reaction_ref": 67.53023028137977, - "enthalpy_of_reaction_abs_error": 7.041331882530358 - }, - "011089": { - "activation_energy_pred": 112.03733042973909, - "activation_energy_ref": 113.66465653883643, - "activation_energy_abs_error": 1.6273261090973392, - "enthalpy_of_reaction_pred": 99.7413741654891, - "enthalpy_of_reaction_ref": 97.82398497589747, - "enthalpy_of_reaction_abs_error": 1.9173891895916313 - }, - "008998": { - "activation_energy_pred": 47.314659544295864, - "activation_energy_ref": 47.38260813045781, - "activation_energy_abs_error": 0.06794858616194688, - "enthalpy_of_reaction_pred": 17.227850809780648, - "enthalpy_of_reaction_ref": 18.08304765826324, - "enthalpy_of_reaction_abs_error": 0.855196848482592 - }, - "009076": { - "activation_energy_pred": 101.40785908041289, - "activation_energy_ref": 104.5304396491556, - "activation_energy_abs_error": 3.1225805687427055, - "enthalpy_of_reaction_pred": 93.00787430649507, - "enthalpy_of_reaction_ref": 97.35087642152212, - "enthalpy_of_reaction_abs_error": 4.343002115027048 - }, - "006802": { - "activation_energy_pred": 36.842828659922816, - "activation_energy_ref": 38.38345951255178, - "activation_energy_abs_error": 1.540630852628965, - "enthalpy_of_reaction_pred": 24.141511200141395, - "enthalpy_of_reaction_ref": 25.87498556196806, - "enthalpy_of_reaction_abs_error": 1.7334743618266657 - }, - "010967": { - "activation_energy_pred": 67.1323179921601, - "activation_energy_ref": 68.88336518075084, - "activation_energy_abs_error": 1.7510471885907464, - "enthalpy_of_reaction_pred": 49.92698724876391, - "enthalpy_of_reaction_ref": 49.236775943107205, - "enthalpy_of_reaction_abs_error": 0.6902113056567032 - }, - "004769": { - "activation_energy_pred": 111.36172843718668, - "activation_energy_ref": 115.53346169966972, - "activation_energy_abs_error": 4.171733262483031, - "enthalpy_of_reaction_pred": 62.380583977967035, - "enthalpy_of_reaction_ref": 63.777621542540146, - "enthalpy_of_reaction_abs_error": 1.397037564573111 - }, - "001029": { - "activation_energy_pred": 101.20517848266172, - "activation_energy_ref": 103.3809220911644, - "activation_energy_abs_error": 2.175743608502671, - "enthalpy_of_reaction_pred": -22.83534734789282, - "enthalpy_of_reaction_ref": -24.09400838095462, - "enthalpy_of_reaction_abs_error": 1.2586610330617987 - }, - "001815": { - "activation_energy_pred": 80.99341887247283, - "activation_energy_ref": 83.51993201312143, - "activation_energy_abs_error": 2.5265131406486034, - "enthalpy_of_reaction_pred": -2.2632666749996133, - "enthalpy_of_reaction_ref": -2.710751094855368, - "enthalpy_of_reaction_abs_error": 0.4474844198557548 - }, - "005489": { - "activation_energy_pred": 65.84867420635419, - "activation_energy_ref": 71.60189475724474, - "activation_energy_abs_error": 5.753220550890546, - "enthalpy_of_reaction_pred": 23.330788809078513, - "enthalpy_of_reaction_ref": 25.751964718627278, - "enthalpy_of_reaction_abs_error": 2.421175909548765 - }, - "010369": { - "activation_energy_pred": 60.44385826602229, - "activation_energy_ref": 61.44391213689232, - "activation_energy_abs_error": 1.0000538708700333, - "enthalpy_of_reaction_pred": -11.440193740359973, - "enthalpy_of_reaction_ref": -10.960442522220546, - "enthalpy_of_reaction_abs_error": 0.4797512181394268 - }, - "009244": { - "activation_energy_pred": 81.25239963628701, - "activation_energy_ref": 85.87297856179066, - "activation_energy_abs_error": 4.620578925503651, - "enthalpy_of_reaction_pred": 10.53939108364284, - "enthalpy_of_reaction_ref": 11.489282261783956, - "enthalpy_of_reaction_abs_error": 0.9498911781411152 - }, - "008396": { - "activation_energy_pred": 114.76225846633315, - "activation_energy_ref": 117.50973714111024, - "activation_energy_abs_error": 2.747478674777085, - "enthalpy_of_reaction_pred": 31.95597424719017, - "enthalpy_of_reaction_ref": 32.50126360365539, - "enthalpy_of_reaction_abs_error": 0.5452893564652186 - }, - "004903": { - "activation_energy_pred": 80.26151671388652, - "activation_energy_ref": 82.74970708350884, - "activation_energy_abs_error": 2.488190369622316, - "enthalpy_of_reaction_pred": -0.05630016603390686, - "enthalpy_of_reaction_ref": 0.7629369093046989, - "enthalpy_of_reaction_abs_error": 0.8192370753386058 - }, - "006668": { - "activation_energy_pred": 38.46427344199037, - "activation_energy_ref": 41.20502984325867, - "activation_energy_abs_error": 2.7407564012682997, - "enthalpy_of_reaction_pred": -22.83534734789282, - "enthalpy_of_reaction_ref": -23.124147406371776, - "enthalpy_of_reaction_abs_error": 0.2888000584789552 - }, - "009620": { - "activation_energy_pred": 93.75103649828816, - "activation_energy_ref": 103.15124647849007, - "activation_energy_abs_error": 9.400209980201907, - "enthalpy_of_reaction_pred": 17.329191108670784, - "enthalpy_of_reaction_ref": 18.02097574112122, - "enthalpy_of_reaction_abs_error": 0.6917846324504353 - }, - "007588": { - "activation_energy_pred": 93.00787430649507, - "activation_energy_ref": 95.47940886358265, - "activation_energy_abs_error": 2.4715345570875797, - "enthalpy_of_reaction_pred": 25.58279545090045, - "enthalpy_of_reaction_ref": 25.224799550895113, - "enthalpy_of_reaction_abs_error": 0.357995900005335 - }, - "003914": { - "activation_energy_pred": 70.37520755635342, - "activation_energy_ref": 70.37238273376715, - "activation_energy_abs_error": 0.0028248225862625986, - "enthalpy_of_reaction_pred": 45.040132836060366, - "enthalpy_of_reaction_ref": 45.303669632732635, - "enthalpy_of_reaction_abs_error": 0.2635367966722697 - }, - "003128": { - "activation_energy_pred": 72.09799263734021, - "activation_energy_ref": 73.48578982613981, - "activation_energy_abs_error": 1.3877971887995955, - "enthalpy_of_reaction_pred": 13.151718788110884, - "enthalpy_of_reaction_ref": 15.264950655138819, - "enthalpy_of_reaction_abs_error": 2.1132318670279346 - }, - "009412": { - "activation_energy_pred": 74.65402017580345, - "activation_energy_ref": 75.15827401165734, - "activation_energy_abs_error": 0.5042538358538877, - "enthalpy_of_reaction_pred": 59.90337667198037, - "enthalpy_of_reaction_ref": 54.64259441260947, - "enthalpy_of_reaction_abs_error": 5.260782259370899 - }, - "011270": { - "activation_energy_pred": 97.89472871919861, - "activation_energy_ref": 100.15411174178007, - "activation_energy_abs_error": 2.25938302258146, - "enthalpy_of_reaction_pred": 70.87064901756821, - "enthalpy_of_reaction_ref": 72.73925450784736, - "enthalpy_of_reaction_abs_error": 1.8686054902791511 - }, - "007315": { - "activation_energy_pred": 91.65667032139027, - "activation_energy_ref": 94.07210069670691, - "activation_energy_abs_error": 2.415430375316646, - "enthalpy_of_reaction_pred": 79.15803345938912, - "enthalpy_of_reaction_ref": 77.61936927912757, - "enthalpy_of_reaction_abs_error": 1.5386641802615486 - }, - "002667": { - "activation_energy_pred": 81.04971903850674, - "activation_energy_ref": 80.33696305082412, - "activation_energy_abs_error": 0.7127559876826126, - "enthalpy_of_reaction_pred": -9.548508161242353, - "enthalpy_of_reaction_ref": -10.698152294033207, - "enthalpy_of_reaction_abs_error": 1.1496441327908542 - }, - "000130": { - "activation_energy_pred": 45.73825489502633, - "activation_energy_ref": 46.02568759207497, - "activation_energy_abs_error": 0.2874326970486436, - "enthalpy_of_reaction_pred": 10.314190419449005, - "enthalpy_of_reaction_ref": 11.377800438727718, - "enthalpy_of_reaction_abs_error": 1.0636100192787126 - }, - "004590": { - "activation_energy_pred": 110.5510060461529, - "activation_energy_ref": 117.41552575869719, - "activation_energy_abs_error": 6.864519712544279, - "enthalpy_of_reaction_pred": 24.09647106731427, - "enthalpy_of_reaction_ref": 23.02083782714908, - "enthalpy_of_reaction_abs_error": 1.075633240165189 - }, - "005442": { - "activation_energy_pred": 74.69906030863058, - "activation_energy_ref": 75.5532529958291, - "activation_energy_abs_error": 0.8541926871985197, - "enthalpy_of_reaction_pred": 2.1844464425521437, - "enthalpy_of_reaction_ref": 0.288145311846165, - "enthalpy_of_reaction_abs_error": 1.8963011307059787 - }, - "000302": { - "activation_energy_pred": 57.22348876821343, - "activation_energy_ref": 58.573778285004664, - "activation_energy_abs_error": 1.3502895167912357, - "enthalpy_of_reaction_pred": 38.84711457110825, - "enthalpy_of_reaction_ref": 40.612723044876475, - "enthalpy_of_reaction_abs_error": 1.765608473768225 - }, - "005670": { - "activation_energy_pred": 75.82506362954155, - "activation_energy_ref": 75.88147545370157, - "activation_energy_abs_error": 0.05641182416002266, - "enthalpy_of_reaction_pred": 72.09799263734021, - "enthalpy_of_reaction_ref": 64.78124892615597, - "enthalpy_of_reaction_abs_error": 7.316743711184245 - }, - "009881": { - "activation_energy_pred": 69.85724602875416, - "activation_energy_ref": 63.94521224862547, - "activation_energy_abs_error": 5.912033780128695, - "enthalpy_of_reaction_pred": 55.84976471675327, - "enthalpy_of_reaction_ref": 52.39870156426332, - "enthalpy_of_reaction_abs_error": 3.451063152489951 - }, - "011042": { - "activation_energy_pred": 121.74347905590548, - "activation_energy_ref": 127.39077881918638, - "activation_energy_abs_error": 5.647299763280898, - "enthalpy_of_reaction_pred": 62.33554384513991, - "enthalpy_of_reaction_ref": 56.32921393873403, - "enthalpy_of_reaction_abs_error": 6.006329906405881 - }, - "007127": { - "activation_energy_pred": 91.54406998929335, - "activation_energy_ref": 94.55753039914998, - "activation_energy_abs_error": 3.013460409856634, - "enthalpy_of_reaction_pred": 47.2921394778532, - "enthalpy_of_reaction_ref": 48.18926387419924, - "enthalpy_of_reaction_abs_error": 0.8971243963460438 - }, - "010190": { - "activation_energy_pred": 56.86316770556732, - "activation_energy_ref": 57.619439760717796, - "activation_energy_abs_error": 0.7562720551504754, - "enthalpy_of_reaction_pred": 34.14042068977142, - "enthalpy_of_reaction_ref": 34.95100873123738, - "enthalpy_of_reaction_abs_error": 0.8105880414659623 - }, - "008953": { - "activation_energy_pred": 61.65994185258751, - "activation_energy_ref": 62.364292610727716, - "activation_energy_abs_error": 0.7043507581402082, - "enthalpy_of_reaction_pred": -7.949583445559256, - "enthalpy_of_reaction_ref": -5.659011065639788, - "enthalpy_of_reaction_abs_error": 2.2905723799194675 - }, - "002455": { - "activation_energy_pred": 93.4807957012672, - "activation_energy_ref": 94.9523097097699, - "activation_energy_abs_error": 1.4715140085027087, - "enthalpy_of_reaction_pred": 57.31356903389678, - "enthalpy_of_reaction_ref": 49.23487458945601, - "enthalpy_of_reaction_abs_error": 8.078694444440771 - }, - "003587": { - "activation_energy_pred": 74.23739894706523, - "activation_energy_ref": 74.88303776146495, - "activation_energy_abs_error": 0.6456388143997174, - "enthalpy_of_reaction_pred": 46.571497352502774, - "enthalpy_of_reaction_ref": 44.12075012319838, - "enthalpy_of_reaction_abs_error": 2.4507472293043975 - }, - "000766": { - "activation_energy_pred": 64.15966922497319, - "activation_energy_ref": 65.69036698588752, - "activation_energy_abs_error": 1.530697760914336, - "enthalpy_of_reaction_pred": -4.256292553021922, - "enthalpy_of_reaction_ref": -5.405622247315478, - "enthalpy_of_reaction_abs_error": 1.1493296942935558 - }, - "005214": { - "activation_energy_pred": 54.67872126298607, - "activation_energy_ref": 62.26138877909398, - "activation_energy_abs_error": 7.582667516107904, - "enthalpy_of_reaction_pred": 49.88194711593678, - "enthalpy_of_reaction_ref": 47.661810240359046, - "enthalpy_of_reaction_abs_error": 2.2201368755777366 - }, - "007543": { - "activation_energy_pred": 62.06530304811895, - "activation_energy_ref": 65.12981781325652, - "activation_energy_abs_error": 3.0645147651375737, - "enthalpy_of_reaction_pred": -19.322216986649437, - "enthalpy_of_reaction_ref": -19.554240554280113, - "enthalpy_of_reaction_abs_error": 0.23202356763067655 - }, - "011426": { - "activation_energy_pred": 67.76287985185627, - "activation_energy_ref": 67.71323858090909, - "activation_energy_abs_error": 0.04964127094717696, - "enthalpy_of_reaction_pred": 64.02454882647726, - "enthalpy_of_reaction_ref": 63.021180673793424, - "enthalpy_of_reaction_abs_error": 1.0033681526838336 - }, - "006491": { - "activation_energy_pred": 113.65877521183575, - "activation_energy_ref": 118.77570551852114, - "activation_energy_abs_error": 5.11693030668539, - "enthalpy_of_reaction_pred": 18.804255459050182, - "enthalpy_of_reaction_ref": 19.97247943127877, - "enthalpy_of_reaction_abs_error": 1.1682239722285885 - }, - "002031": { - "activation_energy_pred": 111.82338979875203, - "activation_energy_ref": 115.62482519322657, - "activation_energy_abs_error": 3.801435394474538, - "enthalpy_of_reaction_pred": 17.250370876223315, - "enthalpy_of_reaction_ref": 18.46589104886516, - "enthalpy_of_reaction_abs_error": 1.2155201726418454 - }, - "007771": { - "activation_energy_pred": 100.77729722071672, - "activation_energy_ref": 112.28741015351261, - "activation_energy_abs_error": 11.510112932795892, - "enthalpy_of_reaction_pred": 56.45780651003588, - "enthalpy_of_reaction_ref": 60.24143723657471, - "enthalpy_of_reaction_abs_error": 3.7836307265388314 - }, - "011614": { - "activation_energy_pred": 74.96930110562243, - "activation_energy_ref": 75.69029076871811, - "activation_energy_abs_error": 0.7209896630956791, - "enthalpy_of_reaction_pred": 50.25352821184788, - "enthalpy_of_reaction_ref": 53.634328290849226, - "enthalpy_of_reaction_abs_error": 3.3808000790013466 - }, - "008739": { - "activation_energy_pred": 119.94187374247122, - "activation_energy_ref": 122.6448800364742, - "activation_energy_abs_error": 2.7030062940029893, - "enthalpy_of_reaction_pred": 54.52108079806203, - "enthalpy_of_reaction_ref": 55.49971421540249, - "enthalpy_of_reaction_abs_error": 0.9786334173404612 - }, - "002203": { - "activation_energy_pred": 72.7172944638296, - "activation_energy_ref": 76.46984262228943, - "activation_energy_abs_error": 3.752548158459831, - "enthalpy_of_reaction_pred": 22.4187261191546, - "enthalpy_of_reaction_ref": 25.796914412872866, - "enthalpy_of_reaction_abs_error": 3.3781882937182672 - }, - "001486": { - "activation_energy_pred": 85.73389285345911, - "activation_energy_ref": 85.39755587800755, - "activation_energy_abs_error": 0.33633697545155883, - "enthalpy_of_reaction_pred": 75.30710210191319, - "enthalpy_of_reaction_ref": 75.22876189727685, - "enthalpy_of_reaction_abs_error": 0.07834020463633351 - }, - "000554": { - "activation_energy_pred": 73.12265565939015, - "activation_energy_ref": 73.88003048265819, - "activation_energy_abs_error": 0.7573748232680373, - "enthalpy_of_reaction_pred": -2.2632666749996133, - "enthalpy_of_reaction_ref": -2.606145269382978, - "enthalpy_of_reaction_abs_error": 0.34287859438336454 - }, - "005026": { - "activation_energy_pred": 79.45079432285274, - "activation_energy_ref": 80.96023304804112, - "activation_energy_abs_error": 1.5094387251883745, - "enthalpy_of_reaction_pred": 3.670770826167427, - "enthalpy_of_reaction_ref": 2.276698352274252, - "enthalpy_of_reaction_abs_error": 1.394072473893175 - }, - "001640": { - "activation_energy_pred": 65.97253457162878, - "activation_energy_ref": 68.58226267728605, - "activation_energy_abs_error": 2.6097281056572683, - "enthalpy_of_reaction_pred": 12.363516463490669, - "enthalpy_of_reaction_ref": 13.229617224395042, - "enthalpy_of_reaction_abs_error": 0.8661007609043736 - }, - "000792": { - "activation_energy_pred": 69.63204536456033, - "activation_energy_ref": 69.96612370249932, - "activation_energy_abs_error": 0.33407833793899044, - "enthalpy_of_reaction_pred": -6.373178796318825, - "enthalpy_of_reaction_ref": -5.225599637662526, - "enthalpy_of_reaction_abs_error": 1.1475791586562991 - }, - "004332": { - "activation_energy_pred": 111.99229029688286, - "activation_energy_ref": 112.52560954081127, - "activation_energy_abs_error": 0.5333192439284176, - "enthalpy_of_reaction_pred": 38.82459450469469, - "enthalpy_of_reaction_ref": 34.94415908906376, - "enthalpy_of_reaction_abs_error": 3.8804354156309273 - }, - "010500": { - "activation_energy_pred": 114.4244574700424, - "activation_energy_ref": 126.7775723793311, - "activation_energy_abs_error": 12.353114909288706, - "enthalpy_of_reaction_pred": 68.01060058246367, - "enthalpy_of_reaction_ref": 66.89811164786806, - "enthalpy_of_reaction_abs_error": 1.1124889345956035 - }, - "006465": { - "activation_energy_pred": 65.46583307723631, - "activation_energy_ref": 62.7538841124624, - "activation_energy_abs_error": 2.71194896477391, - "enthalpy_of_reaction_pred": 32.38385550916428, - "enthalpy_of_reaction_ref": 29.827478839550167, - "enthalpy_of_reaction_abs_error": 2.55637666961411 - }, - "003117": { - "activation_energy_pred": 85.76767295307945, - "activation_energy_ref": 83.81515939658857, - "activation_energy_abs_error": 1.952513556490885, - "enthalpy_of_reaction_pred": 29.422466775140492, - "enthalpy_of_reaction_ref": 29.186256236193003, - "enthalpy_of_reaction_abs_error": 0.2362105389474891 - }, - "010732": { - "activation_energy_pred": 64.04706889289082, - "activation_energy_ref": 66.36338072409853, - "activation_energy_abs_error": 2.316311831207713, - "enthalpy_of_reaction_pred": 22.002104890416376, - "enthalpy_of_reaction_ref": 24.3069845866994, - "enthalpy_of_reaction_abs_error": 2.304879696283024 - }, - "007785": { - "activation_energy_pred": 123.47752417009906, - "activation_energy_ref": 124.79502667515771, - "activation_energy_abs_error": 1.3175025050586555, - "enthalpy_of_reaction_pred": 27.497001096402528, - "enthalpy_of_reaction_ref": 25.494530786119867, - "enthalpy_of_reaction_abs_error": 2.0024703102826606 - }, - "006657": { - "activation_energy_pred": 63.10122610334656, - "activation_energy_ref": 66.42314466147218, - "activation_energy_abs_error": 3.321918558125617, - "enthalpy_of_reaction_pred": -1.75656518060714, - "enthalpy_of_reaction_ref": -0.05979217524873093, - "enthalpy_of_reaction_abs_error": 1.6967730053584091 - }, - "003325": { - "activation_energy_pred": 124.78368802234763, - "activation_energy_ref": 130.2970557094668, - "activation_energy_abs_error": 5.513367687119171, - "enthalpy_of_reaction_pred": 33.73505949421087, - "enthalpy_of_reaction_ref": 36.640827049530344, - "enthalpy_of_reaction_abs_error": 2.9057675553194713 - }, - "001472": { - "activation_energy_pred": 55.07282242531073, - "activation_energy_ref": 57.50046365498565, - "activation_energy_abs_error": 2.4276412296749186, - "enthalpy_of_reaction_pred": 46.931818415177986, - "enthalpy_of_reaction_ref": 41.80027897070977, - "enthalpy_of_reaction_abs_error": 5.131539444468217 - }, - "004100": { - "activation_energy_pred": 55.80472458389704, - "activation_energy_ref": 42.23879242700059, - "activation_energy_abs_error": 13.565932156896451, - "enthalpy_of_reaction_pred": 16.32704815309262, - "enthalpy_of_reaction_ref": 10.790647312620422, - "enthalpy_of_reaction_abs_error": 5.536400840472197 - }, - "006233": { - "activation_energy_pred": 123.96170559807797, - "activation_energy_ref": 127.55509919708129, - "activation_energy_abs_error": 3.5933935990033206, - "enthalpy_of_reaction_pred": 93.9086769632122, - "enthalpy_of_reaction_ref": 94.41981554348604, - "enthalpy_of_reaction_abs_error": 0.5111385802738369 - }, - "011284": { - "activation_energy_pred": 85.73389285348821, - "activation_energy_ref": 84.29034676429, - "activation_energy_abs_error": 1.4435460891982075, - "enthalpy_of_reaction_pred": 42.94576665922068, - "enthalpy_of_reaction_ref": 42.59292305595591, - "enthalpy_of_reaction_abs_error": 0.35284360326477326 - }, - "010356": { - "activation_energy_pred": 102.03842094013817, - "activation_energy_ref": 108.83411294347025, - "activation_energy_abs_error": 6.7956920033320785, - "enthalpy_of_reaction_pred": 66.34411566753988, - "enthalpy_of_reaction_ref": 62.68863072246313, - "enthalpy_of_reaction_abs_error": 3.6554849450767506 - }, - "002693": { - "activation_energy_pred": 96.92636586324079, - "activation_energy_ref": 100.45843468650128, - "activation_energy_abs_error": 3.532068823260488, - "enthalpy_of_reaction_pred": 18.376374197134282, - "enthalpy_of_reaction_ref": 19.110829072917113, - "enthalpy_of_reaction_abs_error": 0.7344548757828306 - }, - "003741": { - "activation_energy_pred": 47.77632090586121, - "activation_energy_ref": 50.37454746538424, - "activation_energy_abs_error": 2.5982265595230274, - "enthalpy_of_reaction_pred": 13.827320780663285, - "enthalpy_of_reaction_ref": 16.767208030010806, - "enthalpy_of_reaction_abs_error": 2.939887249347521 - }, - "001016": { - "activation_energy_pred": 55.32054315588903, - "activation_energy_ref": 58.26687100532581, - "activation_energy_abs_error": 2.946327849436784, - "enthalpy_of_reaction_pred": 16.811229581042426, - "enthalpy_of_reaction_ref": 17.862978085729992, - "enthalpy_of_reaction_abs_error": 1.0517485046875663 - }, - "004564": { - "activation_energy_pred": 66.14143506978871, - "activation_energy_ref": 68.90249731639051, - "activation_energy_abs_error": 2.7610622466017958, - "enthalpy_of_reaction_pred": -28.949545380368363, - "enthalpy_of_reaction_ref": -28.863182116823737, - "enthalpy_of_reaction_abs_error": 0.08636326354462653 - }, - "001224": { - "activation_energy_pred": 82.16446232621092, - "activation_energy_ref": 84.39355374570005, - "activation_energy_abs_error": 2.229091419489123, - "enthalpy_of_reaction_pred": 18.241253798623802, - "enthalpy_of_reaction_ref": 17.54297575057717, - "enthalpy_of_reaction_abs_error": 0.6982780480466317 - }, - "004756": { - "activation_energy_pred": 58.79989341748296, - "activation_energy_ref": 60.95926054616575, - "activation_energy_abs_error": 2.1593671286827885, - "enthalpy_of_reaction_pred": 50.58006917490275, - "enthalpy_of_reaction_ref": 47.50899907606072, - "enthalpy_of_reaction_abs_error": 3.0710700988420285 - }, - "005684": { - "activation_energy_pred": 77.68296910900972, - "activation_energy_ref": 84.94471933023306, - "activation_energy_abs_error": 7.261750221223338, - "enthalpy_of_reaction_pred": 27.587081362085883, - "enthalpy_of_reaction_ref": 27.259824560693232, - "enthalpy_of_reaction_abs_error": 0.32725680139265023 - }, - "009875": { - "activation_energy_pred": 79.99127591686556, - "activation_energy_ref": 83.41036321540014, - "activation_energy_abs_error": 3.4190872985345777, - "enthalpy_of_reaction_pred": 60.87173952793819, - "enthalpy_of_reaction_ref": 65.34580292683677, - "enthalpy_of_reaction_abs_error": 4.474063398898579 - }, - "006001": { - "activation_energy_pred": 92.10707164974883, - "activation_energy_ref": 91.86878643726232, - "activation_energy_abs_error": 0.23828521248651668, - "enthalpy_of_reaction_pred": -9.39086769631831, - "enthalpy_of_reaction_ref": -7.770057715970324, - "enthalpy_of_reaction_abs_error": 1.6208099803479854 - }, - "010164": { - "activation_energy_pred": 81.16231937060365, - "activation_energy_ref": 85.88223520465544, - "activation_energy_abs_error": 4.71991583405179, - "enthalpy_of_reaction_pred": 7.566742316441378, - "enthalpy_of_reaction_ref": 8.828595125873107, - "enthalpy_of_reaction_abs_error": 1.2618528094317298 - }, - "009049": { - "activation_energy_pred": 114.24429693870479, - "activation_energy_ref": 116.6135241270531, - "activation_energy_abs_error": 2.3692271883483045, - "enthalpy_of_reaction_pred": 87.96337942883838, - "enthalpy_of_reaction_ref": 85.95037827573833, - "enthalpy_of_reaction_abs_error": 2.013001153100049 - }, - "010958": { - "activation_energy_pred": 86.34193464677082, - "activation_energy_ref": 87.58797136697103, - "activation_energy_abs_error": 1.246036720200209, - "enthalpy_of_reaction_pred": 10.516871017229278, - "enthalpy_of_reaction_ref": 11.126365245494526, - "enthalpy_of_reaction_abs_error": 0.6094942282652482 - }, - "003573": { - "activation_energy_pred": 81.77036116388626, - "activation_energy_ref": 81.78422436787514, - "activation_energy_abs_error": 0.013863203988876194, - "enthalpy_of_reaction_pred": -6.46325906200218, - "enthalpy_of_reaction_ref": -7.249477381381439, - "enthalpy_of_reaction_abs_error": 0.7862183193792589 - }, - "010538": { - "activation_energy_pred": 99.83145443117246, - "activation_energy_ref": 102.29648604840622, - "activation_energy_abs_error": 2.4650316172337625, - "enthalpy_of_reaction_pred": 25.33507472029305, - "enthalpy_of_reaction_ref": 23.503249648405472, - "enthalpy_of_reaction_abs_error": 1.8318250718875788 - }, - "003913": { - "activation_energy_pred": 91.96069121806067, - "activation_energy_ref": 95.4459486163687, - "activation_energy_abs_error": 3.485257398308022, - "enthalpy_of_reaction_pred": 34.63586215095711, - "enthalpy_of_reaction_ref": 35.46004602947505, - "enthalpy_of_reaction_abs_error": 0.8241838785179425 - }, - "009415": { - "activation_energy_pred": 77.80682947431342, - "activation_energy_ref": 77.61335435003275, - "activation_energy_abs_error": 0.19347512428066693, - "enthalpy_of_reaction_pred": 21.709344026981853, - "enthalpy_of_reaction_ref": 19.705123570282012, - "enthalpy_of_reaction_abs_error": 2.0042204566998407 - }, - "001678": { - "activation_energy_pred": 81.97304176163743, - "activation_energy_ref": 84.94625258681481, - "activation_energy_abs_error": 2.9732108251773752, - "enthalpy_of_reaction_pred": 17.11525047768373, - "enthalpy_of_reaction_ref": 21.49715238501085, - "enthalpy_of_reaction_abs_error": 4.381901907327119 - }, - "000598": { - "activation_energy_pred": 46.15487612376455, - "activation_energy_ref": 47.0838886568672, - "activation_energy_abs_error": 0.9290125331026502, - "enthalpy_of_reaction_pred": -4.717953914572718, - "enthalpy_of_reaction_ref": -5.203097023273585, - "enthalpy_of_reaction_abs_error": 0.48514310870086774 - }, - "004904": { - "activation_energy_pred": 72.7848546630994, - "activation_energy_ref": 75.2771862995869, - "activation_energy_abs_error": 2.4923316364875063, - "enthalpy_of_reaction_pred": 65.27441251266282, - "enthalpy_of_reaction_ref": 68.32788578252075, - "enthalpy_of_reaction_abs_error": 3.053473269857932 - }, - "004138": { - "activation_energy_pred": 42.9908067920187, - "activation_energy_ref": 41.780145706492476, - "activation_energy_abs_error": 1.210661085526226, - "enthalpy_of_reaction_pred": 26.708798771782313, - "enthalpy_of_reaction_ref": 26.929978861357085, - "enthalpy_of_reaction_abs_error": 0.22118008957477286 - }, - "009627": { - "activation_energy_pred": 72.26689313547104, - "activation_energy_ref": 75.64281290167128, - "activation_energy_abs_error": 3.3759197662002407, - "enthalpy_of_reaction_pred": -1.6214447821257636, - "enthalpy_of_reaction_ref": -0.7835037825861946, - "enthalpy_of_reaction_abs_error": 0.837940999539569 - }, - "001812": { - "activation_energy_pred": 115.44912049206323, - "activation_energy_ref": 116.80059912710567, - "activation_energy_abs_error": 1.3514786350424401, - "enthalpy_of_reaction_pred": 35.31146414348041, - "enthalpy_of_reaction_ref": 36.86409177471069, - "enthalpy_of_reaction_abs_error": 1.5526276312302798 - }, - "009243": { - "activation_energy_pred": 81.72532103105914, - "activation_energy_ref": 84.22754260638612, - "activation_energy_abs_error": 2.5022215753269847, - "enthalpy_of_reaction_pred": 28.420323819562327, - "enthalpy_of_reaction_ref": 29.72574769766652, - "enthalpy_of_reaction_abs_error": 1.3054238781041931 - }, - "003779": { - "activation_energy_pred": 43.45246815358405, - "activation_energy_ref": 43.69925321720075, - "activation_energy_abs_error": 0.2467850636166986, - "enthalpy_of_reaction_pred": 17.543131739657838, - "enthalpy_of_reaction_ref": 17.08127607102506, - "enthalpy_of_reaction_abs_error": 0.46185566863277927 - }, - "008391": { - "activation_energy_pred": 65.64599360860302, - "activation_energy_ref": 64.94889108807547, - "activation_energy_abs_error": 0.697102520527551, - "enthalpy_of_reaction_pred": 12.115795732912375, - "enthalpy_of_reaction_ref": 10.586448269867105, - "enthalpy_of_reaction_abs_error": 1.5293474630452693 - }, - "006039": { - "activation_energy_pred": 69.72212563024368, - "activation_energy_ref": 58.552267825754825, - "activation_energy_abs_error": 11.169857804488856, - "enthalpy_of_reaction_pred": 47.370959710358875, - "enthalpy_of_reaction_ref": 24.306079278787365, - "enthalpy_of_reaction_abs_error": 23.06488043157151 - }, - "006805": { - "activation_energy_pred": 110.34832544837263, - "activation_energy_ref": 112.98755840436206, - "activation_energy_abs_error": 2.639232955989428, - "enthalpy_of_reaction_pred": 68.86636310635367, - "enthalpy_of_reaction_ref": 67.89310462691355, - "enthalpy_of_reaction_abs_error": 0.9732584794401191 - }, - "002499": { - "activation_energy_pred": 106.84645512039424, - "activation_energy_ref": 108.48197308825911, - "activation_energy_abs_error": 1.635517967864871, - "enthalpy_of_reaction_pred": 72.05295250451309, - "enthalpy_of_reaction_ref": 71.9092459998792, - "enthalpy_of_reaction_abs_error": 0.14370650463388301 - }, - "009071": { - "activation_energy_pred": 159.73483110312372, - "activation_energy_ref": 165.44414407591103, - "activation_energy_abs_error": 5.709312972787302, - "enthalpy_of_reaction_pred": 98.99821197369602, - "enthalpy_of_reaction_ref": 110.9323074471904, - "enthalpy_of_reaction_abs_error": 11.93409547349438 - }, - "010960": { - "activation_energy_pred": 106.09203289536526, - "activation_energy_ref": 116.24766678971355, - "activation_energy_abs_error": 10.155633894348284, - "enthalpy_of_reaction_pred": 54.45352059879224, - "enthalpy_of_reaction_ref": 51.57954087483813, - "enthalpy_of_reaction_abs_error": 2.8739797239541076 - }, - "000108": { - "activation_energy_pred": 71.70389147501555, - "activation_energy_ref": 72.77332281172858, - "activation_energy_abs_error": 1.0694313367130235, - "enthalpy_of_reaction_pred": 51.14307083535823, - "enthalpy_of_reaction_ref": 51.009218870080076, - "enthalpy_of_reaction_abs_error": 0.13385196527815424 - }, - "000934": { - "activation_energy_pred": 93.16551477141911, - "activation_energy_ref": 93.80821659453795, - "activation_energy_abs_error": 0.6427018231188413, - "enthalpy_of_reaction_pred": 23.983870735188248, - "enthalpy_of_reaction_ref": 24.514712805335876, - "enthalpy_of_reaction_abs_error": 0.530842070147628 - }, - "011248": { - "activation_energy_pred": 63.866908361553214, - "activation_energy_ref": 65.0615605355124, - "activation_energy_abs_error": 1.1946521739591844, - "enthalpy_of_reaction_pred": 9.99890948960092, - "enthalpy_of_reaction_ref": 11.222799266397487, - "enthalpy_of_reaction_abs_error": 1.2238897767965682 - }, - "008365": { - "activation_energy_pred": 96.52100466770935, - "activation_energy_ref": 99.23435275332304, - "activation_energy_abs_error": 2.7133480856136885, - "enthalpy_of_reaction_pred": 74.11353858176153, - "enthalpy_of_reaction_ref": 75.7908556216571, - "enthalpy_of_reaction_abs_error": 1.67731703989557 - }, - "009085": { - "activation_energy_pred": 115.3477801931731, - "activation_energy_ref": 117.84382235715748, - "activation_energy_abs_error": 2.4960421639843844, - "enthalpy_of_reaction_pred": 84.58536946613458, - "enthalpy_of_reaction_ref": 80.08518755924888, - "enthalpy_of_reaction_abs_error": 4.5001819068857 - }, - "011846": { - "activation_energy_pred": 83.279205613886, - "activation_energy_ref": 88.09794879987021, - "activation_energy_abs_error": 4.818743185984204, - "enthalpy_of_reaction_pred": 7.431621917960001, - "enthalpy_of_reaction_ref": 7.2559062156651635, - "enthalpy_of_reaction_abs_error": 0.17571570229483768 - }, - "010994": { - "activation_energy_pred": 73.0325753937068, - "activation_energy_ref": 75.23492259680643, - "activation_energy_abs_error": 2.2023472030996345, - "enthalpy_of_reaction_pred": 17.182810676953522, - "enthalpy_of_reaction_ref": 18.746453787462087, - "enthalpy_of_reaction_abs_error": 1.5636431105085649 - }, - "008157": { - "activation_energy_pred": 70.5103279548639, - "activation_energy_ref": 71.32557065674337, - "activation_energy_abs_error": 0.8152427018794697, - "enthalpy_of_reaction_pred": 42.63048572934349, - "enthalpy_of_reaction_ref": 39.8688217602612, - "enthalpy_of_reaction_abs_error": 2.761663969082292 - }, - "007923": { - "activation_energy_pred": 52.11143369131605, - "activation_energy_ref": 54.41132611816283, - "activation_energy_abs_error": 2.2998924268467817, - "enthalpy_of_reaction_pred": 47.134499012929155, - "enthalpy_of_reaction_ref": 50.657376140676206, - "enthalpy_of_reaction_abs_error": 3.5228771277470514 - }, - "005648": { - "activation_energy_pred": 69.53070506567019, - "activation_energy_ref": 71.5461603718577, - "activation_energy_abs_error": 2.015455306187505, - "enthalpy_of_reaction_pred": 66.71569676342187, - "enthalpy_of_reaction_ref": 67.86642210930586, - "enthalpy_of_reaction_abs_error": 1.1507253458839841 - }, - "002835": { - "activation_energy_pred": 87.38911773519067, - "activation_energy_ref": 88.47141337145877, - "activation_energy_abs_error": 1.0822956362680998, - "enthalpy_of_reaction_pred": 2.691147936959169, - "enthalpy_of_reaction_ref": 2.6673765120649477, - "enthalpy_of_reaction_abs_error": 0.023771424894221127 - }, - "008533": { - "activation_energy_pred": 75.68994323103107, - "activation_energy_ref": 76.45954381168121, - "activation_energy_abs_error": 0.7696005806501489, - "enthalpy_of_reaction_pred": 14.593003038899042, - "enthalpy_of_reaction_ref": 15.552093520615017, - "enthalpy_of_reaction_abs_error": 0.9590904817159753 - }, - "002009": { - "activation_energy_pred": 56.04118528129766, - "activation_energy_ref": 59.13135827111546, - "activation_energy_abs_error": 3.090172989817802, - "enthalpy_of_reaction_pred": 49.36398558833753, - "enthalpy_of_reaction_ref": 49.87315517751267, - "enthalpy_of_reaction_abs_error": 0.5091695891751442 - }, - "005822": { - "activation_energy_pred": 90.63200729936943, - "activation_energy_ref": 93.32171328619006, - "activation_energy_abs_error": 2.689705986820627, - "enthalpy_of_reaction_pred": 46.0647958580812, - "enthalpy_of_reaction_ref": 51.182939904305385, - "enthalpy_of_reaction_abs_error": 5.118144046224188 - }, - "007749": { - "activation_energy_pred": 128.56705918055377, - "activation_energy_ref": 125.47567977616563, - "activation_energy_abs_error": 3.0913794043881353, - "enthalpy_of_reaction_pred": 87.31029750272864, - "enthalpy_of_reaction_ref": 81.51694907914498, - "enthalpy_of_reaction_abs_error": 5.793348423583666 - }, - "008701": { - "activation_energy_pred": 30.762410727038514, - "activation_energy_ref": 29.505284739425406, - "activation_energy_abs_error": 1.257125987613108, - "enthalpy_of_reaction_pred": 16.799969547864748, - "enthalpy_of_reaction_ref": 18.817848926322768, - "enthalpy_of_reaction_abs_error": 2.0178793784580193 - }, - "001223": { - "activation_energy_pred": 110.82124684314476, - "activation_energy_ref": 113.95512953423895, - "activation_energy_abs_error": 3.133882691094186, - "enthalpy_of_reaction_pred": 62.57200454251142, - "enthalpy_of_reaction_ref": 62.024751764780376, - "enthalpy_of_reaction_abs_error": 0.5472527777310461 - }, - "004751": { - "activation_energy_pred": 85.48617212288082, - "activation_energy_ref": 87.43641051524901, - "activation_energy_abs_error": 1.9502383923681919, - "enthalpy_of_reaction_pred": 14.075041511270683, - "enthalpy_of_reaction_ref": 11.26182407917804, - "enthalpy_of_reaction_abs_error": 2.8132174320926424 - }, - "005683": { - "activation_energy_pred": 80.20521654782351, - "activation_energy_ref": 94.6817278227245, - "activation_energy_abs_error": 14.476511274900986, - "enthalpy_of_reaction_pred": 21.619263761298498, - "enthalpy_of_reaction_ref": 21.43305580865126, - "enthalpy_of_reaction_abs_error": 0.1862079526472371 - }, - "006006": { - "activation_energy_pred": 85.76767295307945, - "activation_energy_ref": 82.58652682762477, - "activation_energy_abs_error": 3.1811461254546884, - "enthalpy_of_reaction_pred": 55.647084118973, - "enthalpy_of_reaction_ref": 55.665926032321295, - "enthalpy_of_reaction_abs_error": 0.018841913348296657 - }, - "009872": { - "activation_energy_pred": 83.07652501613484, - "activation_energy_ref": 116.39211162153515, - "activation_energy_abs_error": 33.31558660540031, - "enthalpy_of_reaction_pred": -5.967817600787384, - "enthalpy_of_reaction_ref": -3.099804005207261, - "enthalpy_of_reaction_abs_error": 2.8680135955801234 - }, - "010163": { - "activation_energy_pred": 77.9419498728239, - "activation_energy_ref": 79.95303049200447, - "activation_energy_abs_error": 2.011080619180575, - "enthalpy_of_reaction_pred": 49.83690698310966, - "enthalpy_of_reaction_ref": 48.85533949141973, - "enthalpy_of_reaction_abs_error": 0.9815674916899297 - }, - "003574": { - "activation_energy_pred": 94.44915855722502, - "activation_energy_ref": 99.75953976027085, - "activation_energy_abs_error": 5.310381203045836, - "enthalpy_of_reaction_pred": 39.25247576663969, - "enthalpy_of_reaction_ref": 37.397360162081895, - "enthalpy_of_reaction_abs_error": 1.8551156045577955 - }, - "011283": { - "activation_energy_pred": 124.94132848727168, - "activation_energy_ref": 130.09608815214597, - "activation_energy_abs_error": 5.154759664874291, - "enthalpy_of_reaction_pred": 76.0953044265625, - "enthalpy_of_reaction_ref": 67.93293434608495, - "enthalpy_of_reaction_abs_error": 8.162370080477558 - }, - "006234": { - "activation_energy_pred": 121.88985948762274, - "activation_energy_ref": 138.68146494455868, - "activation_energy_abs_error": 16.79160545693594, - "enthalpy_of_reaction_pred": 37.20314972259803, - "enthalpy_of_reaction_ref": 38.35510581175913, - "enthalpy_of_reaction_abs_error": 1.1519560891611036 - }, - "010351": { - "activation_energy_pred": 72.62721419817535, - "activation_energy_ref": 74.77554489052272, - "activation_energy_abs_error": 2.148330692347372, - "enthalpy_of_reaction_pred": 29.478766941203503, - "enthalpy_of_reaction_ref": 33.481049581518164, - "enthalpy_of_reaction_abs_error": 4.002282640314661 - }, - "002694": { - "activation_energy_pred": 106.70007468867698, - "activation_energy_ref": 113.16483227154822, - "activation_energy_abs_error": 6.464757582871243, - "enthalpy_of_reaction_pred": -4.368892885075184, - "enthalpy_of_reaction_ref": -2.1828217461297754, - "enthalpy_of_reaction_abs_error": 2.186071138945408 - }, - "003746": { - "activation_energy_pred": 89.75372470908042, - "activation_energy_ref": 91.7220425363339, - "activation_energy_abs_error": 1.968317827253486, - "enthalpy_of_reaction_pred": 72.5033538328571, - "enthalpy_of_reaction_ref": 74.3282571577729, - "enthalpy_of_reaction_abs_error": 1.8249033249157947 - }, - "001011": { - "activation_energy_pred": 87.35533763555577, - "activation_energy_ref": 90.15453861127025, - "activation_energy_abs_error": 2.7992009757144842, - "enthalpy_of_reaction_pred": 31.933454180776607, - "enthalpy_of_reaction_ref": 32.60400829894934, - "enthalpy_of_reaction_abs_error": 0.6705541181727313 - }, - "004563": { - "activation_energy_pred": 41.98866383644054, - "activation_energy_ref": 44.1583624749328, - "activation_energy_abs_error": 2.169698638492264, - "enthalpy_of_reaction_pred": -16.14688762172591, - "enthalpy_of_reaction_ref": -14.220522920688381, - "enthalpy_of_reaction_abs_error": 1.926364701037528 - }, - "007782": { - "activation_energy_pred": 142.10161909781164, - "activation_energy_ref": 145.723025917192, - "activation_energy_abs_error": 3.621406819380354, - "enthalpy_of_reaction_pred": 80.95963877285249, - "enthalpy_of_reaction_ref": 81.46056942571886, - "enthalpy_of_reaction_abs_error": 0.5009306528663728 - }, - "010735": { - "activation_energy_pred": 111.51936890213983, - "activation_energy_ref": 115.3810453643091, - "activation_energy_abs_error": 3.861676462169271, - "enthalpy_of_reaction_pred": 66.99719759367872, - "enthalpy_of_reaction_ref": 44.50303126536892, - "enthalpy_of_reaction_abs_error": 22.494166328309802 - }, - "006650": { - "activation_energy_pred": 82.80628421911388, - "activation_energy_ref": 85.56211452122079, - "activation_energy_abs_error": 2.755830302106915, - "enthalpy_of_reaction_pred": 63.32642676751129, - "enthalpy_of_reaction_ref": 68.44498419165029, - "enthalpy_of_reaction_abs_error": 5.118557424138999 - }, - "003322": { - "activation_energy_pred": 58.146811491344124, - "activation_energy_ref": 61.822230619582115, - "activation_energy_abs_error": 3.6754191282379907, - "enthalpy_of_reaction_pred": 20.177979510539444, - "enthalpy_of_reaction_ref": 21.349721926031634, - "enthalpy_of_reaction_abs_error": 1.17174241549219 - }, - "009618": { - "activation_energy_pred": 109.56012312375242, - "activation_energy_ref": 111.2869629249617, - "activation_energy_abs_error": 1.7268398012092803, - "enthalpy_of_reaction_pred": 97.73708825427457, - "enthalpy_of_reaction_ref": 99.77735519289854, - "enthalpy_of_reaction_abs_error": 2.0402669386239722 - }, - "001475": { - "activation_energy_pred": 78.71889216423733, - "activation_energy_ref": 80.36193165185978, - "activation_energy_abs_error": 1.6430394876224454, - "enthalpy_of_reaction_pred": -3.2654096306068823, - "enthalpy_of_reaction_ref": -2.2118524040852208, - "enthalpy_of_reaction_abs_error": 1.0535572265216615 - }, - "004107": { - "activation_energy_pred": 86.08295388292754, - "activation_energy_ref": 87.18295769093675, - "activation_energy_abs_error": 1.1000038080092054, - "enthalpy_of_reaction_pred": 82.35588289075531, - "enthalpy_of_reaction_ref": 85.06616267756908, - "enthalpy_of_reaction_abs_error": 2.7102797868137714 - }, - "001647": { - "activation_energy_pred": 68.62990240895306, - "activation_energy_ref": 69.8866156822478, - "activation_energy_abs_error": 1.2567132732947357, - "enthalpy_of_reaction_pred": 45.80581509426702, - "enthalpy_of_reaction_ref": 47.69746777464752, - "enthalpy_of_reaction_abs_error": 1.8916526803805027 - }, - "000795": { - "activation_energy_pred": 95.39500134679838, - "activation_energy_ref": 92.7066724478791, - "activation_energy_abs_error": 2.6883288989192806, - "enthalpy_of_reaction_pred": 94.78695955351577, - "enthalpy_of_reaction_ref": 90.14879413871677, - "enthalpy_of_reaction_abs_error": 4.638165414799005 - }, - "004335": { - "activation_energy_pred": 97.87220865278505, - "activation_energy_ref": 95.82328981583123, - "activation_energy_abs_error": 2.048918836953817, - "enthalpy_of_reaction_pred": 70.16126692539547, - "enthalpy_of_reaction_ref": 63.097504083561944, - "enthalpy_of_reaction_abs_error": 7.0637628418335225 - }, - "010507": { - "activation_energy_pred": 85.19341125941719, - "activation_energy_ref": 87.00460475846194, - "activation_energy_abs_error": 1.811193499044748, - "enthalpy_of_reaction_pred": 48.012781603232725, - "enthalpy_of_reaction_ref": 50.89737215032801, - "enthalpy_of_reaction_abs_error": 2.8845905470952857 - }, - "006462": { - "activation_energy_pred": 111.722049499891, - "activation_energy_ref": 112.167967431742, - "activation_energy_abs_error": 0.4459179318509996, - "enthalpy_of_reaction_pred": 39.88303762636497, - "enthalpy_of_reaction_ref": 34.79943520386587, - "enthalpy_of_reaction_abs_error": 5.083602422499098 - }, - "003110": { - "activation_energy_pred": 79.42827425641008, - "activation_energy_ref": 82.42292143395753, - "activation_energy_abs_error": 2.9946471775474492, - "enthalpy_of_reaction_pred": 60.27495776786236, - "enthalpy_of_reaction_ref": 59.51121954852715, - "enthalpy_of_reaction_abs_error": 0.7637382193352096 - }, - "007776": { - "activation_energy_pred": 102.0159008736955, - "activation_energy_ref": 98.53287236264441, - "activation_energy_abs_error": 3.4830285110510886, - "enthalpy_of_reaction_pred": 28.758124815823976, - "enthalpy_of_reaction_ref": 26.84283756511286, - "enthalpy_of_reaction_abs_error": 1.915287250711117 - }, - "011613": { - "activation_energy_pred": 56.39024631076609, - "activation_energy_ref": 56.83228807745036, - "activation_energy_abs_error": 0.44204176668426953, - "enthalpy_of_reaction_pred": 25.244994454609696, - "enthalpy_of_reaction_ref": 22.344168218871346, - "enthalpy_of_reaction_abs_error": 2.90082623573835 - }, - "002204": { - "activation_energy_pred": 67.27869842387736, - "activation_energy_ref": 69.41976207934204, - "activation_energy_abs_error": 2.141063655464677, - "enthalpy_of_reaction_pred": 13.219278987380676, - "enthalpy_of_reaction_ref": 15.555348851397866, - "enthalpy_of_reaction_abs_error": 2.3360698640171904 - }, - "001481": { - "activation_energy_pred": 122.88074241002323, - "activation_energy_ref": 128.64813764137216, - "activation_energy_abs_error": 5.767395231348928, - "enthalpy_of_reaction_pred": 65.44331301082275, - "enthalpy_of_reaction_ref": 65.62420715842745, - "enthalpy_of_reaction_abs_error": 0.1808941476047039 - }, - "000553": { - "activation_energy_pred": 81.45508023403818, - "activation_energy_ref": 83.27758673357312, - "activation_energy_abs_error": 1.8225064995349385, - "enthalpy_of_reaction_pred": -1.7903452802274842, - "enthalpy_of_reaction_ref": -1.7255375367822126, - "enthalpy_of_reaction_abs_error": 0.06480774344527163 - }, - "005021": { - "activation_energy_pred": 110.95636724168435, - "activation_energy_ref": 112.83569189280388, - "activation_energy_abs_error": 1.879324651119532, - "enthalpy_of_reaction_pred": 34.74846248305403, - "enthalpy_of_reaction_ref": 35.21166141072172, - "enthalpy_of_reaction_abs_error": 0.46319892766769044 - }, - "000761": { - "activation_energy_pred": 104.33546771478723, - "activation_energy_ref": 108.10305891081225, - "activation_energy_abs_error": 3.7675911960250232, - "enthalpy_of_reaction_pred": 59.64439590819529, - "enthalpy_of_reaction_ref": 55.629356287478004, - "enthalpy_of_reaction_abs_error": 4.015039620717289 - }, - "005213": { - "activation_energy_pred": 72.93123509481666, - "activation_energy_ref": 76.26659990393091, - "activation_energy_abs_error": 3.335364809114253, - "enthalpy_of_reaction_pred": 40.93022071477026, - "enthalpy_of_reaction_ref": 34.582670974574285, - "enthalpy_of_reaction_abs_error": 6.347549740195973 - }, - "007544": { - "activation_energy_pred": 85.26097145868698, - "activation_energy_ref": 89.52619231349672, - "activation_energy_abs_error": 4.265220854809741, - "enthalpy_of_reaction_pred": 71.74893160787178, - "enthalpy_of_reaction_ref": 69.75837728602346, - "enthalpy_of_reaction_abs_error": 1.9905543218483217 - }, - "006496": { - "activation_energy_pred": 89.22450314825983, - "activation_energy_ref": 90.13181793733384, - "activation_energy_abs_error": 0.9073147890740074, - "enthalpy_of_reaction_pred": 61.99774284884916, - "enthalpy_of_reaction_ref": 65.3678919498052, - "enthalpy_of_reaction_abs_error": 3.3701491009560414 - }, - "011421": { - "activation_energy_pred": 91.07114859455032, - "activation_energy_ref": 95.13202728703618, - "activation_energy_abs_error": 4.060878692485858, - "enthalpy_of_reaction_pred": 80.57679764373461, - "enthalpy_of_reaction_ref": 80.10457992303418, - "enthalpy_of_reaction_abs_error": 0.4722177207004279 - }, - "002036": { - "activation_energy_pred": 90.71082753184601, - "activation_energy_ref": 91.90375333465636, - "activation_energy_abs_error": 1.1929258028103504, - "enthalpy_of_reaction_pred": 61.00685992647777, - "enthalpy_of_reaction_ref": 63.86818332999246, - "enthalpy_of_reaction_abs_error": 2.861323403514689 - }, - "000305": { - "activation_energy_pred": 121.64213875704445, - "activation_energy_ref": 123.26969991927035, - "activation_energy_abs_error": 1.627561162225902, - "enthalpy_of_reaction_pred": 43.26104758906877, - "enthalpy_of_reaction_ref": 43.181834526214516, - "enthalpy_of_reaction_abs_error": 0.07921306285425089 - }, - "005677": { - "activation_energy_pred": 103.09686406175024, - "activation_energy_ref": 104.3711958854692, - "activation_energy_abs_error": 1.274331823718967, - "enthalpy_of_reaction_pred": 45.74951492823311, - "enthalpy_of_reaction_ref": 45.521214860258624, - "enthalpy_of_reaction_abs_error": 0.22830006797448732 - }, - "011045": { - "activation_energy_pred": 95.05720035053673, - "activation_energy_ref": 97.06083954518544, - "activation_energy_abs_error": 2.003639194648713, - "enthalpy_of_reaction_pred": 88.5714212221501, - "enthalpy_of_reaction_ref": 90.1267706277722, - "enthalpy_of_reaction_abs_error": 1.5553494056221098 - }, - "009886": { - "activation_energy_pred": 99.5612136341515, - "activation_energy_ref": 101.60058252251474, - "activation_energy_abs_error": 2.039368888363242, - "enthalpy_of_reaction_pred": 6.778539991850266, - "enthalpy_of_reaction_ref": 2.308247895882232, - "enthalpy_of_reaction_abs_error": 4.470292095968034 - }, - "008954": { - "activation_energy_pred": 86.13925404899055, - "activation_energy_ref": 86.3977529812546, - "activation_energy_abs_error": 0.25849893226404674, - "enthalpy_of_reaction_pred": -8.264864375407342, - "enthalpy_of_reaction_ref": -6.025791469350224, - "enthalpy_of_reaction_abs_error": 2.2390729060571175 - }, - "010197": { - "activation_energy_pred": 65.93875447200844, - "activation_energy_ref": 68.03712814883329, - "activation_energy_abs_error": 2.098373676824849, - "enthalpy_of_reaction_pred": 24.073951000871602, - "enthalpy_of_reaction_ref": 25.734767320100218, - "enthalpy_of_reaction_abs_error": 1.6608163192286156 - }, - "007120": { - "activation_energy_pred": 71.27601021307055, - "activation_energy_ref": 73.14508865246898, - "activation_energy_abs_error": 1.8690784393984359, - "enthalpy_of_reaction_pred": 69.45188483322272, - "enthalpy_of_reaction_ref": 72.14838131752913, - "enthalpy_of_reaction_abs_error": 2.696496484306408 - }, - "011879": { - "activation_energy_pred": 131.7423885455355, - "activation_energy_ref": 136.4360874716076, - "activation_energy_abs_error": 4.693698926072102, - "enthalpy_of_reaction_pred": 116.42874338125694, - "enthalpy_of_reaction_ref": 99.9987197566079, - "enthalpy_of_reaction_abs_error": 16.43002362464904 - }, - "002452": { - "activation_energy_pred": 71.53499097688473, - "activation_energy_ref": 70.69599513080902, - "activation_energy_abs_error": 0.8389958460757043, - "enthalpy_of_reaction_pred": 53.45137764321407, - "enthalpy_of_reaction_ref": 54.01334148927708, - "enthalpy_of_reaction_abs_error": 0.5619638460630085 - }, - "003580": { - "activation_energy_pred": 124.9863686200988, - "activation_energy_ref": 128.33938981371466, - "activation_energy_abs_error": 3.3530211936158594, - "enthalpy_of_reaction_pred": 33.262138099438744, - "enthalpy_of_reaction_ref": 35.59412879770389, - "enthalpy_of_reaction_abs_error": 2.3319906982651446 - }, - "008168": { - "activation_energy_pred": 62.042782981705386, - "activation_energy_ref": 62.479489038698375, - "activation_energy_abs_error": 0.43670605699298903, - "enthalpy_of_reaction_pred": -39.32003596588038, - "enthalpy_of_reaction_ref": -40.65095719569945, - "enthalpy_of_reaction_abs_error": 1.3309212298190687 - }, - "011277": { - "activation_energy_pred": 89.44970381245366, - "activation_energy_ref": 91.40336029283935, - "activation_energy_abs_error": 1.953656480385689, - "enthalpy_of_reaction_pred": 32.271255177038256, - "enthalpy_of_reaction_ref": 29.944972893426893, - "enthalpy_of_reaction_abs_error": 2.326282283611363 - }, - "007312": { - "activation_energy_pred": 55.30928312271135, - "activation_energy_ref": 56.12762514708447, - "activation_energy_abs_error": 0.8183420243731234, - "enthalpy_of_reaction_pred": 28.75812481585308, - "enthalpy_of_reaction_ref": 29.83062718002475, - "enthalpy_of_reaction_abs_error": 1.0725023641716689 - }, - "002660": { - "activation_energy_pred": 89.06686268333578, - "activation_energy_ref": 87.91056876746006, - "activation_energy_abs_error": 1.1562939158757217, - "enthalpy_of_reaction_pred": 86.58965537734912, - "enthalpy_of_reaction_ref": 77.9646309404634, - "enthalpy_of_reaction_abs_error": 8.625024436885724 - }, - "009288": { - "activation_energy_pred": 94.20143782664672, - "activation_energy_ref": 105.95569810032612, - "activation_energy_abs_error": 11.754260273679392, - "enthalpy_of_reaction_pred": 21.371543030720204, - "enthalpy_of_reaction_ref": 20.25599824139499, - "enthalpy_of_reaction_abs_error": 1.115544789325213 - }, - "000137": { - "activation_energy_pred": 90.21538607066032, - "activation_energy_ref": 90.76176745886914, - "activation_energy_abs_error": 0.5463813882088289, - "enthalpy_of_reaction_pred": 6.215538331394782, - "enthalpy_of_reaction_ref": 6.39728641428519, - "enthalpy_of_reaction_abs_error": 0.1817480828904081 - }, - "004597": { - "activation_energy_pred": 66.0851349037257, - "activation_energy_ref": 68.2396390029171, - "activation_energy_abs_error": 2.1545040991913993, - "enthalpy_of_reaction_pred": 54.599901030538604, - "enthalpy_of_reaction_ref": 51.075952178420266, - "enthalpy_of_reaction_abs_error": 3.5239488521183375 - }, - "005445": { - "activation_energy_pred": 86.56713531093556, - "activation_energy_ref": 87.42000396695221, - "activation_energy_abs_error": 0.8528686560166534, - "enthalpy_of_reaction_pred": 66.72695679665776, - "enthalpy_of_reaction_ref": 64.96424618159654, - "enthalpy_of_reaction_abs_error": 1.7627106150612235 - }, - "010358": { - "activation_energy_pred": 111.63196923420765, - "activation_energy_ref": 114.1412825974403, - "activation_energy_abs_error": 2.50931336323265, - "enthalpy_of_reaction_pred": 69.38432463398203, - "enthalpy_of_reaction_ref": 63.88653314963449, - "enthalpy_of_reaction_abs_error": 5.497791484347545 - }, - "009275": { - "activation_energy_pred": 72.40201353398152, - "activation_energy_ref": 75.02490032912465, - "activation_energy_abs_error": 2.622886795143131, - "enthalpy_of_reaction_pred": 8.64770550452522, - "enthalpy_of_reaction_ref": 9.894871296157362, - "enthalpy_of_reaction_abs_error": 1.247165791632142 - }, - "001018": { - "activation_energy_pred": 92.99661427325918, - "activation_energy_ref": 93.58540154265938, - "activation_energy_abs_error": 0.5887872694001999, - "enthalpy_of_reaction_pred": 60.75913919584127, - "enthalpy_of_reaction_ref": 60.273097159166355, - "enthalpy_of_reaction_abs_error": 0.48604203667491674 - }, - "001824": { - "activation_energy_pred": 115.1000594625657, - "activation_energy_ref": 119.12345337227453, - "activation_energy_abs_error": 4.02339390970883, - "enthalpy_of_reaction_pred": 43.30608772186679, - "enthalpy_of_reaction_ref": 44.90896499573137, - "enthalpy_of_reaction_abs_error": 1.6028772738645785 - }, - "004758": { - "activation_energy_pred": 61.00685992644867, - "activation_energy_ref": 60.608794446947286, - "activation_energy_abs_error": 0.3980654795013834, - "enthalpy_of_reaction_pred": 17.76833240382257, - "enthalpy_of_reaction_ref": 18.526938117545797, - "enthalpy_of_reaction_abs_error": 0.7586057137232274 - }, - "010956": { - "activation_energy_pred": 82.58108355494915, - "activation_energy_ref": 79.74022139213048, - "activation_energy_abs_error": 2.8408621628186665, - "enthalpy_of_reaction_pred": 42.112524201744236, - "enthalpy_of_reaction_ref": 44.150678684498416, - "enthalpy_of_reaction_abs_error": 2.03815448275418 - }, - "008195": { - "activation_energy_pred": 93.16551477141911, - "activation_energy_ref": 94.16382425517077, - "activation_energy_abs_error": 0.9983094837516546, - "enthalpy_of_reaction_pred": 82.22076249224483, - "enthalpy_of_reaction_ref": 91.67078530535218, - "enthalpy_of_reaction_abs_error": 9.450022813107353 - }, - "006833": { - "activation_energy_pred": 109.85288398718694, - "activation_energy_ref": 113.6893974794948, - "activation_energy_abs_error": 3.8365134923078585, - "enthalpy_of_reaction_pred": 64.0020287600637, - "enthalpy_of_reaction_ref": 66.84396668107365, - "enthalpy_of_reaction_abs_error": 2.841937921009958 - }, - "009047": { - "activation_energy_pred": 101.49793934609625, - "activation_energy_ref": 102.34053815316292, - "activation_energy_abs_error": 0.842598807066679, - "enthalpy_of_reaction_pred": 13.759760581422597, - "enthalpy_of_reaction_ref": 16.645466741232667, - "enthalpy_of_reaction_abs_error": 2.88570615981007 - }, - "011884": { - "activation_energy_pred": 106.3172335595591, - "activation_energy_ref": 106.5734540465055, - "activation_energy_abs_error": 0.256220486946404, - "enthalpy_of_reaction_pred": 83.5269263444934, - "enthalpy_of_reaction_ref": 56.54622910899343, - "enthalpy_of_reaction_abs_error": 26.980697235499974 - }, - "003925": { - "activation_energy_pred": 70.19504702501581, - "activation_energy_ref": 71.21553373691859, - "activation_energy_abs_error": 1.0204867119027767, - "enthalpy_of_reaction_pred": -6.620899526897119, - "enthalpy_of_reaction_ref": -7.103505693608895, - "enthalpy_of_reaction_abs_error": 0.4826061667117756 - }, - "009423": { - "activation_energy_pred": 86.6572155765898, - "activation_energy_ref": 99.20873405245948, - "activation_energy_abs_error": 12.55151847586967, - "enthalpy_of_reaction_pred": -3.5581704940705094, - "enthalpy_of_reaction_ref": -3.358846934745088, - "enthalpy_of_reaction_abs_error": 0.19932355932542123 - }, - "003119": { - "activation_energy_pred": 96.39714430240565, - "activation_energy_ref": 96.63843883728259, - "activation_energy_abs_error": 0.24129453487694263, - "enthalpy_of_reaction_pred": 16.169407688139472, - "enthalpy_of_reaction_ref": 16.444297251320677, - "enthalpy_of_reaction_abs_error": 0.2748895631812047 - }, - "006659": { - "activation_energy_pred": 121.45071819247096, - "activation_energy_ref": 125.82561544163036, - "activation_energy_abs_error": 4.374897249159403, - "enthalpy_of_reaction_pred": 84.40520893479697, - "enthalpy_of_reaction_ref": 85.88764534014626, - "enthalpy_of_reaction_abs_error": 1.48243640534929 - }, - "009611": { - "activation_energy_pred": 59.29533487869776, - "activation_energy_ref": 67.50575553023373, - "activation_energy_abs_error": 8.21042065153597, - "enthalpy_of_reaction_pred": 14.885763902333565, - "enthalpy_of_reaction_ref": 15.697236205654917, - "enthalpy_of_reaction_abs_error": 0.8114723033213522 - }, - "004932": { - "activation_energy_pred": 71.99665233845008, - "activation_energy_ref": 73.4713236624957, - "activation_energy_abs_error": 1.4746713240456302, - "enthalpy_of_reaction_pred": 12.521156928414712, - "enthalpy_of_reaction_ref": 14.183339785435237, - "enthalpy_of_reaction_abs_error": 1.6621828570205253 - }, - "000768": { - "activation_energy_pred": 93.40197546879062, - "activation_energy_ref": 95.63197467161808, - "activation_energy_abs_error": 2.2299992028274573, - "enthalpy_of_reaction_pred": 89.9789253732597, - "enthalpy_of_reaction_ref": 89.47230983400368, - "enthalpy_of_reaction_abs_error": 0.5066155392560177 - }, - "002803": { - "activation_energy_pred": 73.3928964563529, - "activation_energy_ref": 74.47482516776654, - "activation_energy_abs_error": 1.0819287114136387, - "enthalpy_of_reaction_pred": 22.42998615236138, - "enthalpy_of_reaction_ref": 21.59139708816656, - "enthalpy_of_reaction_abs_error": 0.8385890641948208 - }, - "011428": { - "activation_energy_pred": 125.4818100813136, - "activation_energy_ref": 128.63240089660394, - "activation_energy_abs_error": 3.150590815290343, - "enthalpy_of_reaction_pred": 98.30008991473005, - "enthalpy_of_reaction_ref": 94.14382038341137, - "enthalpy_of_reaction_abs_error": 4.156269531318685 - }, - "008505": { - "activation_energy_pred": 112.93813308645622, - "activation_energy_ref": 116.22954168127035, - "activation_energy_abs_error": 3.291408594814129, - "enthalpy_of_reaction_pred": -3.1753293649235275, - "enthalpy_of_reaction_ref": -5.318239610933233, - "enthalpy_of_reaction_abs_error": 2.1429102460097056 - }, - "008737": { - "activation_energy_pred": 47.47230000921991, - "activation_energy_ref": 47.68796445775661, - "activation_energy_abs_error": 0.21566444853669964, - "enthalpy_of_reaction_pred": 13.78228064783616, - "enthalpy_of_reaction_ref": 14.878797842393396, - "enthalpy_of_reaction_abs_error": 1.0965171945572365 - }, - "005814": { - "activation_energy_pred": 79.87867558476864, - "activation_energy_ref": 81.70189675941947, - "activation_energy_abs_error": 1.8232211746508256, - "enthalpy_of_reaction_pred": 67.47011898845085, - "enthalpy_of_reaction_ref": 66.52411814848892, - "enthalpy_of_reaction_abs_error": 0.9460008399619255 - }, - "001488": { - "activation_energy_pred": 75.43096246721689, - "activation_energy_ref": 87.18498900177656, - "activation_energy_abs_error": 11.75402653455967, - "enthalpy_of_reaction_pred": -4.380152918311069, - "enthalpy_of_reaction_ref": -5.292630259995349, - "enthalpy_of_reaction_abs_error": 0.91247734168428 - }, - "005028": { - "activation_energy_pred": 89.33710348035675, - "activation_energy_ref": 88.918163893366, - "activation_energy_abs_error": 0.41893958699074574, - "enthalpy_of_reaction_pred": 21.844464425492333, - "enthalpy_of_reaction_ref": 20.73877709294902, - "enthalpy_of_reaction_abs_error": 1.1056873325433116 - }, - "008353": { - "activation_energy_pred": 61.547341520519694, - "activation_energy_ref": 70.2802931490587, - "activation_energy_abs_error": 8.732951628539013, - "enthalpy_of_reaction_pred": 11.46271380680264, - "enthalpy_of_reaction_ref": 3.0765208946249913, - "enthalpy_of_reaction_abs_error": 8.386192912177648 - }, - "009281": { - "activation_energy_pred": 70.6904884862015, - "activation_energy_ref": 71.2459261531767, - "activation_energy_abs_error": 0.5554376669751946, - "enthalpy_of_reaction_pred": 1.7340451141935773, - "enthalpy_of_reaction_ref": 0.9363438750442583, - "enthalpy_of_reaction_abs_error": 0.797701239149319 - }, - "002669": { - "activation_energy_pred": 98.52529057889478, - "activation_energy_ref": 100.51035952486563, - "activation_energy_abs_error": 1.985068945970852, - "enthalpy_of_reaction_pred": 23.555989473272348, - "enthalpy_of_reaction_ref": 23.22493232684792, - "enthalpy_of_reaction_abs_error": 0.33105714642442763 - }, - "000902": { - "activation_energy_pred": 79.3269339575345, - "activation_energy_ref": 80.72101740915969, - "activation_energy_abs_error": 1.3940834516251925, - "enthalpy_of_reaction_pred": 47.584900341316825, - "enthalpy_of_reaction_ref": 47.91350227316434, - "enthalpy_of_reaction_abs_error": 0.3286019318475155 - }, - "007129": { - "activation_energy_pred": 72.62721419814625, - "activation_energy_ref": 71.84420627678628, - "activation_energy_abs_error": 0.7830079213599674, - "enthalpy_of_reaction_pred": 65.98379460483557, - "enthalpy_of_reaction_ref": 63.556878903356846, - "enthalpy_of_reaction_abs_error": 2.4269157014787197 - }, - "008161": { - "activation_energy_pred": 60.06101713690441, - "activation_energy_ref": 62.41469027928542, - "activation_energy_abs_error": 2.3536731423810124, - "enthalpy_of_reaction_pred": -7.319021585863084, - "enthalpy_of_reaction_ref": -5.738869549939409, - "enthalpy_of_reaction_abs_error": 1.5801520359236747 - }, - "003589": { - "activation_energy_pred": 86.89367627399042, - "activation_energy_ref": 88.67111273217597, - "activation_energy_abs_error": 1.777436458185548, - "enthalpy_of_reaction_pred": 50.06210764730349, - "enthalpy_of_reaction_ref": 47.551208562013926, - "enthalpy_of_reaction_abs_error": 2.510899085289566 - }, - "007915": { - "activation_energy_pred": 44.02672984727542, - "activation_energy_ref": 45.56266374205006, - "activation_energy_abs_error": 1.5359338947746437, - "enthalpy_of_reaction_pred": 10.809631880663801, - "enthalpy_of_reaction_ref": 14.164955892047146, - "enthalpy_of_reaction_abs_error": 3.3553240113833454 - }, - "011870": { - "activation_energy_pred": 68.2358012466575, - "activation_energy_ref": 67.6707420721068, - "activation_energy_abs_error": 0.5650591745506972, - "enthalpy_of_reaction_pred": -21.03374203442945, - "enthalpy_of_reaction_ref": -21.97132149306708, - "enthalpy_of_reaction_abs_error": 0.9375794586376287 - }, - "000591": { - "activation_energy_pred": 89.22450314825983, - "activation_energy_ref": 90.53809999814257, - "activation_energy_abs_error": 1.3135968498827424, - "enthalpy_of_reaction_pred": 69.22668416902889, - "enthalpy_of_reaction_ref": 67.13094262903905, - "enthalpy_of_reaction_abs_error": 2.095741539989831 - }, - "001443": { - "activation_energy_pred": 92.78267364230123, - "activation_energy_ref": 96.41305733451736, - "activation_energy_abs_error": 3.630383692216128, - "enthalpy_of_reaction_pred": 1.7790852470207028, - "enthalpy_of_reaction_ref": 2.198126450559357, - "enthalpy_of_reaction_abs_error": 0.41904120353865437 - }, - "004131": { - "activation_energy_pred": 67.7403597854427, - "activation_energy_ref": 69.96478817414027, - "activation_energy_abs_error": 2.224428388697561, - "enthalpy_of_reaction_pred": 13.669680315739242, - "enthalpy_of_reaction_ref": 15.02708780116518, - "enthalpy_of_reaction_abs_error": 1.357407485425938 - }, - "006666": { - "activation_energy_pred": 83.72960694224457, - "activation_energy_ref": 87.36467790187453, - "activation_energy_abs_error": 3.6350709596299566, - "enthalpy_of_reaction_pred": 53.05727648088941, - "enthalpy_of_reaction_ref": 53.71033154532779, - "enthalpy_of_reaction_abs_error": 0.6530550644383766 - }, - "010703": { - "activation_energy_pred": 91.6341502549767, - "activation_energy_ref": 96.64353810454486, - "activation_energy_abs_error": 5.0093878495681565, - "enthalpy_of_reaction_pred": 40.60367975171539, - "enthalpy_of_reaction_ref": 36.01224342774367, - "enthalpy_of_reaction_abs_error": 4.59143632397172 - }, - "003314": { - "activation_energy_pred": 53.53019787566154, - "activation_energy_ref": 55.706543903273996, - "activation_energy_abs_error": 2.1763460276124533, - "enthalpy_of_reaction_pred": 14.626783138490282, - "enthalpy_of_reaction_ref": 21.24598915441311, - "enthalpy_of_reaction_abs_error": 6.619206015922828 - }, - "006454": { - "activation_energy_pred": 97.84968858637149, - "activation_energy_ref": 99.92932436492993, - "activation_energy_abs_error": 2.0796357785584405, - "enthalpy_of_reaction_pred": 18.78173539263662, - "enthalpy_of_reaction_ref": 19.63315576632158, - "enthalpy_of_reaction_abs_error": 0.8514203736849595 - }, - "010531": { - "activation_energy_pred": 64.02454882650636, - "activation_energy_ref": 64.26556743230321, - "activation_energy_abs_error": 0.24101860579685308, - "enthalpy_of_reaction_pred": 48.508223064476624, - "enthalpy_of_reaction_ref": 43.863780422194395, - "enthalpy_of_reaction_abs_error": 4.644442642282229 - }, - "007586": { - "activation_energy_pred": 89.1794630154327, - "activation_energy_ref": 90.3567650152545, - "activation_energy_abs_error": 1.1773019998217933, - "enthalpy_of_reaction_pred": 66.92963739440893, - "enthalpy_of_reaction_ref": 65.57526104472345, - "enthalpy_of_reaction_abs_error": 1.3543763496854808 - }, - "003126": { - "activation_energy_pred": 73.77573758547078, - "activation_energy_ref": 76.06403382902499, - "activation_energy_abs_error": 2.288296243554214, - "enthalpy_of_reaction_pred": 44.33075074388762, - "enthalpy_of_reaction_ref": 43.843584469752386, - "enthalpy_of_reaction_abs_error": 0.48716627413523383 - }, - "001671": { - "activation_energy_pred": 59.49801547644893, - "activation_energy_ref": 60.446956245432375, - "activation_energy_abs_error": 0.9489407689834479, - "enthalpy_of_reaction_pred": 16.754929415037623, - "enthalpy_of_reaction_ref": 16.91805195217603, - "enthalpy_of_reaction_abs_error": 0.1631225371384062 - }, - "004303": { - "activation_energy_pred": 51.098030702531105, - "activation_energy_ref": 51.55211011497886, - "activation_energy_abs_error": 0.4540794124477543, - "enthalpy_of_reaction_pred": 13.21927898740978, - "enthalpy_of_reaction_ref": 13.123727640049765, - "enthalpy_of_reaction_abs_error": 0.09555134736001492 - }, - "008996": { - "activation_energy_pred": 60.53393853167654, - "activation_energy_ref": 61.6071256508003, - "activation_energy_abs_error": 1.0731871191237587, - "enthalpy_of_reaction_pred": 15.291125097835902, - "enthalpy_of_reaction_ref": 11.237179147516144, - "enthalpy_of_reaction_abs_error": 4.053945950319758 - }, - "010155": { - "activation_energy_pred": 47.24709934502607, - "activation_energy_ref": 53.229844860266894, - "activation_energy_abs_error": 5.982745515240822, - "enthalpy_of_reaction_pred": 1.7340451141644735, - "enthalpy_of_reaction_ref": 3.21905376779614, - "enthalpy_of_reaction_abs_error": 1.4850086536316667 - }, - "006030": { - "activation_energy_pred": 129.17510097386548, - "activation_energy_ref": 131.6609753628436, - "activation_energy_abs_error": 2.485874388978118, - "enthalpy_of_reaction_pred": 80.66687790941796, - "enthalpy_of_reaction_ref": 77.42169018511777, - "enthalpy_of_reaction_abs_error": 3.2451877243001945 - }, - "011087": { - "activation_energy_pred": 125.59441041341051, - "activation_energy_ref": 126.67495908463025, - "activation_energy_abs_error": 1.0805486712197307, - "enthalpy_of_reaction_pred": 77.40146827881108, - "enthalpy_of_reaction_ref": 74.88190297342953, - "enthalpy_of_reaction_abs_error": 2.5195653053815477 - }, - "009844": { - "activation_energy_pred": 59.29533487869776, - "activation_energy_ref": 65.16339044744382, - "activation_energy_abs_error": 5.868055568746058, - "enthalpy_of_reaction_pred": 48.53074313086108, - "enthalpy_of_reaction_ref": 50.97332200370147, - "enthalpy_of_reaction_abs_error": 2.442578872840386 - }, - "003542": { - "activation_energy_pred": 108.68184053344885, - "activation_energy_ref": 112.28949906970956, - "activation_energy_abs_error": 3.6076585362607148, - "enthalpy_of_reaction_pred": 25.785476048651617, - "enthalpy_of_reaction_ref": 27.332067339273635, - "enthalpy_of_reaction_abs_error": 1.5465912906220183 - }, - "010969": { - "activation_energy_pred": 106.09203289536526, - "activation_energy_ref": 116.24720193073153, - "activation_energy_abs_error": 10.15516903536627, - "enthalpy_of_reaction_pred": 93.99875722886645, - "enthalpy_of_reaction_ref": 77.53969289807719, - "enthalpy_of_reaction_abs_error": 16.45906433078926 - }, - "009078": { - "activation_energy_pred": 104.92098944162717, - "activation_energy_ref": 105.7650119716418, - "activation_energy_abs_error": 0.8440225300146267, - "enthalpy_of_reaction_pred": 55.309283122682245, - "enthalpy_of_reaction_ref": 47.39585046246066, - "enthalpy_of_reaction_abs_error": 7.913432660221588 - }, - "002490": { - "activation_energy_pred": 51.03047050329042, - "activation_energy_ref": 49.92037532644463, - "activation_energy_abs_error": 1.110095176845789, - "enthalpy_of_reaction_pred": 23.015507879230427, - "enthalpy_of_reaction_ref": 11.324204040662153, - "enthalpy_of_reaction_abs_error": 11.691303838568274 - }, - "001215": { - "activation_energy_pred": 78.59503179893363, - "activation_energy_ref": 78.37638921354664, - "activation_energy_abs_error": 0.21864258538698778, - "enthalpy_of_reaction_pred": -7.409101851546438, - "enthalpy_of_reaction_ref": -7.728285164834233, - "enthalpy_of_reaction_abs_error": 0.3191833132877946 - }, - "004767": { - "activation_energy_pred": 79.94623578403844, - "activation_energy_ref": 82.62442482163897, - "activation_energy_abs_error": 2.678189037600532, - "enthalpy_of_reaction_pred": 46.571497352502774, - "enthalpy_of_reaction_ref": 48.560784547094954, - "enthalpy_of_reaction_abs_error": 1.9892871945921797 - }, - "001027": { - "activation_energy_pred": 114.33437720438815, - "activation_energy_ref": 134.2695289507392, - "activation_energy_abs_error": 19.93515174635104, - "enthalpy_of_reaction_pred": 83.90976747361128, - "enthalpy_of_reaction_ref": 83.11926296152524, - "enthalpy_of_reaction_abs_error": 0.790504512086045 - }, - "005487": { - "activation_energy_pred": 80.77947824148578, - "activation_energy_ref": 82.84581687030732, - "activation_energy_abs_error": 2.0663386288215406, - "enthalpy_of_reaction_pred": 52.04387349207536, - "enthalpy_of_reaction_ref": 51.106024376582354, - "enthalpy_of_reaction_abs_error": 0.9378491154930089 - }, - "004555": { - "activation_energy_pred": 58.676033052193816, - "activation_energy_ref": 61.37150193876005, - "activation_energy_abs_error": 2.695468886566232, - "enthalpy_of_reaction_pred": 47.179539145785384, - "enthalpy_of_reaction_ref": 50.20131670430419, - "enthalpy_of_reaction_abs_error": 3.0217775585188065 - }, - "010367": { - "activation_energy_pred": 65.93875447203754, - "activation_energy_ref": 65.0249217019591, - "activation_energy_abs_error": 0.913832770078443, - "enthalpy_of_reaction_pred": 27.587081362114986, - "enthalpy_of_reaction_ref": 24.572096662101103, - "enthalpy_of_reaction_abs_error": 3.0149847000138834 - }, - "006202": { - "activation_energy_pred": 70.17252695860225, - "activation_energy_ref": 71.79834136003046, - "activation_energy_abs_error": 1.6258144014282152, - "enthalpy_of_reaction_pred": 36.223526833433425, - "enthalpy_of_reaction_ref": 37.001683136535576, - "enthalpy_of_reaction_abs_error": 0.7781563031021506 - }, - "008398": { - "activation_energy_pred": 71.11836974817561, - "activation_energy_ref": 72.90882036270341, - "activation_energy_abs_error": 1.7904506145277992, - "enthalpy_of_reaction_pred": 37.27070992186782, - "enthalpy_of_reaction_ref": 38.29098714704742, - "enthalpy_of_reaction_abs_error": 1.0202772251795977 - }, - "003770": { - "activation_energy_pred": 91.99447131768102, - "activation_energy_ref": 93.8930686735257, - "activation_energy_abs_error": 1.8985973558446858, - "enthalpy_of_reaction_pred": 44.92753250399255, - "enthalpy_of_reaction_ref": 48.808043351076776, - "enthalpy_of_reaction_abs_error": 3.8805108470842242 - }, - "008962": { - "activation_energy_pred": 53.05727648088941, - "activation_energy_ref": 53.11795634837472, - "activation_energy_abs_error": 0.060679867485305294, - "enthalpy_of_reaction_pred": 31.573133118101396, - "enthalpy_of_reaction_ref": 28.716864232061198, - "enthalpy_of_reaction_abs_error": 2.8562688860401977 - }, - "007116": { - "activation_energy_pred": 73.86581785115413, - "activation_energy_ref": 76.43261474557221, - "activation_energy_abs_error": 2.5667968944180757, - "enthalpy_of_reaction_pred": 71.59129114291864, - "enthalpy_of_reaction_ref": 73.68258030404104, - "enthalpy_of_reaction_abs_error": 2.091289161122404 - }, - "011073": { - "activation_energy_pred": 112.05985049615265, - "activation_energy_ref": 102.56242072602618, - "activation_energy_abs_error": 9.497429770126473, - "enthalpy_of_reaction_pred": 95.91296287442674, - "enthalpy_of_reaction_ref": 94.91899065222242, - "enthalpy_of_reaction_abs_error": 0.9939722222043201 - }, - "002464": { - "activation_energy_pred": 87.44541790123913, - "activation_energy_ref": 89.63111565881991, - "activation_energy_abs_error": 2.185697757580783, - "enthalpy_of_reaction_pred": 33.262138099438744, - "enthalpy_of_reaction_ref": 35.06548590789316, - "enthalpy_of_reaction_abs_error": 1.8033478084544186 - }, - "000333": { - "activation_energy_pred": 96.90384579682723, - "activation_energy_ref": 95.76111868952285, - "activation_energy_abs_error": 1.1427271073043812, - "enthalpy_of_reaction_pred": 89.92262520722579, - "enthalpy_of_reaction_ref": 90.74150179015123, - "enthalpy_of_reaction_abs_error": 0.8188765829254407 - }, - "005641": { - "activation_energy_pred": 36.437467464391375, - "activation_energy_ref": 39.05379234213615, - "activation_energy_abs_error": 2.6163248777447734, - "enthalpy_of_reaction_pred": -31.34793245390756, - "enthalpy_of_reaction_ref": -29.835756191256223, - "enthalpy_of_reaction_abs_error": 1.5121762626513373 - }, - "004793": { - "activation_energy_pred": 92.87275390795548, - "activation_energy_ref": 95.83307105669519, - "activation_energy_abs_error": 2.960317148739705, - "enthalpy_of_reaction_pred": 35.88572583711357, - "enthalpy_of_reaction_ref": 36.13793338261894, - "enthalpy_of_reaction_abs_error": 0.25220754550537094 - }, - "000101": { - "activation_energy_pred": 63.72052792983595, - "activation_energy_ref": 67.71360002635629, - "activation_energy_abs_error": 3.9930720965203363, - "enthalpy_of_reaction_pred": -59.5768357089255, - "enthalpy_of_reaction_ref": -57.676770279183984, - "enthalpy_of_reaction_abs_error": 1.9000654297415167 - }, - "005473": { - "activation_energy_pred": 56.05244531450444, - "activation_energy_ref": 57.43396578822285, - "activation_energy_abs_error": 1.3815204737184104, - "enthalpy_of_reaction_pred": 1.7790852470207028, - "enthalpy_of_reaction_ref": -1.4178408502484672, - "enthalpy_of_reaction_abs_error": 3.19692609726917 - }, - "007324": { - "activation_energy_pred": 105.75423189910362, - "activation_energy_ref": 122.38215350094833, - "activation_energy_abs_error": 16.62792160184472, - "enthalpy_of_reaction_pred": 106.97031548566883, - "enthalpy_of_reaction_ref": 74.78521010483382, - "enthalpy_of_reaction_abs_error": 32.18510538083501 - }, - "010393": { - "activation_energy_pred": 99.54995360091561, - "activation_energy_ref": 113.46746671391884, - "activation_energy_abs_error": 13.917513113003224, - "enthalpy_of_reaction_pred": 24.91845349155483, - "enthalpy_of_reaction_ref": 26.901593973307172, - "enthalpy_of_reaction_abs_error": 1.9831404817523435 - }, - "011241": { - "activation_energy_pred": 125.86465121040237, - "activation_energy_ref": 115.86266093881568, - "activation_energy_abs_error": 10.001990271586692, - "enthalpy_of_reaction_pred": 84.38268886838341, - "enthalpy_of_reaction_ref": 83.06537778369966, - "enthalpy_of_reaction_abs_error": 1.3173110846837517 - }, - "003784": { - "activation_energy_pred": 91.76927065348718, - "activation_energy_ref": 94.9369659741933, - "activation_energy_abs_error": 3.167695320706116, - "enthalpy_of_reaction_pred": -17.07021034488571, - "enthalpy_of_reaction_ref": -15.314647834864445, - "enthalpy_of_reaction_abs_error": 1.7555625100212637 - }, - "002656": { - "activation_energy_pred": 102.28614167071646, - "activation_energy_ref": 105.69584555816255, - "activation_energy_abs_error": 3.409703887446085, - "enthalpy_of_reaction_pred": 95.15854064942687, - "enthalpy_of_reaction_ref": 101.12004350323696, - "enthalpy_of_reaction_abs_error": 5.961502853810089 - }, - "000565": { - "activation_energy_pred": 75.56608286572737, - "activation_energy_ref": 75.40797288619797, - "activation_energy_abs_error": 0.15810997952939942, - "enthalpy_of_reaction_pred": 46.05353582490352, - "enthalpy_of_reaction_ref": 44.806692940648645, - "enthalpy_of_reaction_abs_error": 1.2468428842548747 - }, - "005017": { - "activation_energy_pred": 102.53386240132386, - "activation_energy_ref": 105.0179224369931, - "activation_energy_abs_error": 2.484060035669245, - "enthalpy_of_reaction_pred": 24.83963325910736, - "enthalpy_of_reaction_ref": 24.648481693293434, - "enthalpy_of_reaction_abs_error": 0.19115156581392512 - }, - "011625": { - "activation_energy_pred": 81.86044142956962, - "activation_energy_ref": 92.32339626399335, - "activation_energy_abs_error": 10.462954834423726, - "enthalpy_of_reaction_pred": 41.301801810681354, - "enthalpy_of_reaction_ref": 43.64231087607914, - "enthalpy_of_reaction_abs_error": 2.3405090653977823 - }, - "006692": { - "activation_energy_pred": 70.80308881829842, - "activation_energy_ref": 72.77411673672032, - "activation_energy_abs_error": 1.9710279184218962, - "enthalpy_of_reaction_pred": 36.4825075972185, - "enthalpy_of_reaction_ref": 35.14117183085182, - "enthalpy_of_reaction_abs_error": 1.341335766366683 - }, - "007740": { - "activation_energy_pred": 92.71511344306055, - "activation_energy_ref": 94.06849590589991, - "activation_energy_abs_error": 1.3533824628393631, - "enthalpy_of_reaction_pred": 44.8374522383092, - "enthalpy_of_reaction_ref": 44.83302901030402, - "enthalpy_of_reaction_abs_error": 0.004423228005180135 - }, - "002232": { - "activation_energy_pred": 87.32155753593543, - "activation_energy_ref": 87.78765497720451, - "activation_energy_abs_error": 0.4660974412690848, - "enthalpy_of_reaction_pred": 67.49263905486441, - "enthalpy_of_reaction_ref": 68.62078083891538, - "enthalpy_of_reaction_abs_error": 1.1281417840509675 - }, - "008708": { - "activation_energy_pred": 77.3902082455752, - "activation_energy_ref": 81.43803487106925, - "activation_energy_abs_error": 4.047826625494054, - "enthalpy_of_reaction_pred": 49.88194711593678, - "enthalpy_of_reaction_ref": 51.70822524203686, - "enthalpy_of_reaction_abs_error": 1.8262781261000782 - }, - "011417": { - "activation_energy_pred": 81.00467890567961, - "activation_energy_ref": 80.63792480391567, - "activation_energy_abs_error": 0.3667541017639451, - "enthalpy_of_reaction_pred": -0.3828411290887743, - "enthalpy_of_reaction_ref": -0.16383424631203525, - "enthalpy_of_reaction_abs_error": 0.21900688277673908 - }, - "007572": { - "activation_energy_pred": 126.51773313654121, - "activation_energy_ref": 130.20725214167032, - "activation_energy_abs_error": 3.689519005129114, - "enthalpy_of_reaction_pred": 12.250916131422855, - "enthalpy_of_reaction_ref": 11.775747730775038, - "enthalpy_of_reaction_abs_error": 0.4751684006478172 - }, - "002000": { - "activation_energy_pred": 100.70973702144693, - "activation_energy_ref": 101.41562015848467, - "activation_energy_abs_error": 0.7058831370377447, - "enthalpy_of_reaction_pred": 33.273398132645525, - "enthalpy_of_reaction_ref": 33.67733830286306, - "enthalpy_of_reaction_abs_error": 0.40394017021753825 - }, - "000757": { - "activation_energy_pred": 83.67330677623977, - "activation_energy_ref": 85.87832651101053, - "activation_energy_abs_error": 2.205019734770758, - "enthalpy_of_reaction_pred": 61.64868181938073, - "enthalpy_of_reaction_ref": 52.28215398284374, - "enthalpy_of_reaction_abs_error": 9.366527836536989 - }, - "001685": { - "activation_energy_pred": 93.93119702962576, - "activation_energy_ref": 102.51945716192131, - "activation_energy_abs_error": 8.588260132295545, - "enthalpy_of_reaction_pred": 58.66477301897248, - "enthalpy_of_reaction_ref": 55.5140934062365, - "enthalpy_of_reaction_abs_error": 3.150679612735985 - }, - "005225": { - "activation_energy_pred": 113.0056932856969, - "activation_energy_ref": 115.25541709372192, - "activation_energy_abs_error": 2.24972380802501, - "enthalpy_of_reaction_pred": 81.34247990194126, - "enthalpy_of_reaction_ref": 71.8820233848819, - "enthalpy_of_reaction_abs_error": 9.460456517059356 - }, - "005679": { - "activation_energy_pred": 132.51933083691983, - "activation_energy_ref": 137.31355834717397, - "activation_energy_abs_error": 4.794227510254132, - "enthalpy_of_reaction_pred": 31.145251856127288, - "enthalpy_of_reaction_ref": 31.093555587809533, - "enthalpy_of_reaction_abs_error": 0.05169626831775531 - }, - "010199": { - "activation_energy_pred": 71.54625101012061, - "activation_energy_ref": 72.1608039966668, - "activation_energy_abs_error": 0.6145529865461867, - "enthalpy_of_reaction_pred": 38.666954039770644, - "enthalpy_of_reaction_ref": 39.24514971766621, - "enthalpy_of_reaction_abs_error": 0.5781956778955646 - }, - "009888": { - "activation_energy_pred": 82.06312202732079, - "activation_energy_ref": 81.4670878057077, - "activation_energy_abs_error": 0.5960342216130812, - "enthalpy_of_reaction_pred": -1.9367257119738497, - "enthalpy_of_reaction_ref": -5.538295817532344, - "enthalpy_of_reaction_abs_error": 3.601570105558494 - }, - "007912": { - "activation_energy_pred": 75.9151438951958, - "activation_energy_ref": 82.81764665333321, - "activation_energy_abs_error": 6.902502758137416, - "enthalpy_of_reaction_pred": 20.132939377741423, - "enthalpy_of_reaction_ref": 21.851552843028912, - "enthalpy_of_reaction_abs_error": 1.7186134652874898 - }, - "008166": { - "activation_energy_pred": 63.84438829513965, - "activation_energy_ref": 65.95095120408223, - "activation_energy_abs_error": 2.1065629089425784, - "enthalpy_of_reaction_pred": 54.11571960255969, - "enthalpy_of_reaction_ref": 60.01659852947341, - "enthalpy_of_reaction_abs_error": 5.90087892691372 - }, - "011877": { - "activation_energy_pred": 77.24382781385793, - "activation_energy_ref": 79.97408945817733, - "activation_energy_abs_error": 2.7302616443193983, - "enthalpy_of_reaction_pred": 70.80308881829842, - "enthalpy_of_reaction_ref": 68.72759788218536, - "enthalpy_of_reaction_abs_error": 2.075490936113056 - }, - "011279": { - "activation_energy_pred": 128.13917791863787, - "activation_energy_ref": 132.43711689073825, - "activation_energy_abs_error": 4.297938972100383, - "enthalpy_of_reaction_pred": 68.2358012466575, - "enthalpy_of_reaction_ref": 61.60340564924991, - "enthalpy_of_reaction_abs_error": 6.632395597407594 - }, - "008354": { - "activation_energy_pred": 85.89153331838315, - "activation_energy_ref": 94.22865551966242, - "activation_energy_abs_error": 8.337122201279271, - "enthalpy_of_reaction_pred": -4.346372818661621, - "enthalpy_of_reaction_ref": -4.693799057597062, - "enthalpy_of_reaction_abs_error": 0.3474262389354408 - }, - "009286": { - "activation_energy_pred": 44.40957097636419, - "activation_energy_ref": 43.47981322489795, - "activation_energy_abs_error": 0.9297577514662407, - "enthalpy_of_reaction_pred": 41.301801810681354, - "enthalpy_of_reaction_ref": 41.38563961349428, - "enthalpy_of_reaction_abs_error": 0.08383780281292275 - }, - "000139": { - "activation_energy_pred": 69.3392845011258, - "activation_energy_ref": 69.0168104620825, - "activation_energy_abs_error": 0.32247403904329985, - "enthalpy_of_reaction_pred": 31.12273178974283, - "enthalpy_of_reaction_ref": 26.70255914508016, - "enthalpy_of_reaction_abs_error": 4.420172644662671 - }, - "004599": { - "activation_energy_pred": 91.78053068672307, - "activation_energy_ref": 94.03113167142146, - "activation_energy_abs_error": 2.2506009846983943, - "enthalpy_of_reaction_pred": -14.3115022086713, - "enthalpy_of_reaction_ref": -12.558052593783941, - "enthalpy_of_reaction_abs_error": 1.7534496148873586 - }, - "000905": { - "activation_energy_pred": 65.20685231342213, - "activation_energy_ref": 66.6542590278259, - "activation_energy_abs_error": 1.447406714403769, - "enthalpy_of_reaction_pred": 45.61439452972263, - "enthalpy_of_reaction_ref": 43.90135581360664, - "enthalpy_of_reaction_abs_error": 1.7130387161159888 - }, - "007778": { - "activation_energy_pred": 82.98644475048059, - "activation_energy_ref": 83.60511083627352, - "activation_energy_abs_error": 0.6186660857929382, - "enthalpy_of_reaction_pred": 63.10122610334656, - "enthalpy_of_reaction_ref": 65.92914393290994, - "enthalpy_of_reaction_abs_error": 2.8279178295633756 - }, - "008730": { - "activation_energy_pred": 85.17089119300363, - "activation_energy_ref": 86.77984103871859, - "activation_energy_abs_error": 1.6089498457149602, - "enthalpy_of_reaction_pred": 37.540950718859676, - "enthalpy_of_reaction_ref": 37.79200650352868, - "enthalpy_of_reaction_abs_error": 0.25105578466900624 - }, - "005813": { - "activation_energy_pred": 68.01060058246367, - "activation_energy_ref": 70.11724523484008, - "activation_energy_abs_error": 2.106644652376417, - "enthalpy_of_reaction_pred": 59.94841680480749, - "enthalpy_of_reaction_ref": 64.15823514101794, - "enthalpy_of_reaction_abs_error": 4.209818336210446 - }, - "002804": { - "activation_energy_pred": 97.17408659381908, - "activation_energy_ref": 102.10815395865939, - "activation_energy_abs_error": 4.934067364840303, - "enthalpy_of_reaction_pred": 29.18600607776898, - "enthalpy_of_reaction_ref": 29.647874841524754, - "enthalpy_of_reaction_abs_error": 0.4618687637557741 - }, - "006498": { - "activation_energy_pred": 87.91833929601125, - "activation_energy_ref": 87.78759668162093, - "activation_energy_abs_error": 0.13074261439032853, - "enthalpy_of_reaction_pred": 68.7312427078432, - "enthalpy_of_reaction_ref": 70.77580128080444, - "enthalpy_of_reaction_abs_error": 2.0445585729612503 - }, - "002038": { - "activation_energy_pred": 53.09105658050976, - "activation_energy_ref": 53.51278046320658, - "activation_energy_abs_error": 0.42172388269682415, - "enthalpy_of_reaction_pred": 12.577457094477722, - "enthalpy_of_reaction_ref": 14.143690977274673, - "enthalpy_of_reaction_abs_error": 1.5662338827969506 - }, - "008502": { - "activation_energy_pred": 104.69578877746244, - "activation_energy_ref": 106.49297570844647, - "activation_energy_abs_error": 1.7971869309840258, - "enthalpy_of_reaction_pred": -5.427336006745463, - "enthalpy_of_reaction_ref": -6.806427847448504, - "enthalpy_of_reaction_abs_error": 1.3790918407030404 - }, - "009616": { - "activation_energy_pred": 77.82934954072698, - "activation_energy_ref": 78.87513924736413, - "activation_energy_abs_error": 1.0457897066371515, - "enthalpy_of_reaction_pred": 76.54570575489197, - "enthalpy_of_reaction_ref": 76.50967428670265, - "enthalpy_of_reaction_abs_error": 0.03603146818932146 - }, - "004935": { - "activation_energy_pred": 105.60785146735725, - "activation_energy_ref": 108.99325109727215, - "activation_energy_abs_error": 3.3853996299149003, - "enthalpy_of_reaction_pred": 103.14190419460647, - "enthalpy_of_reaction_ref": 104.1169165057072, - "enthalpy_of_reaction_abs_error": 0.975012311100727 - }, - "004109": { - "activation_energy_pred": 117.16064553984324, - "activation_energy_ref": 119.19783219299279, - "activation_energy_abs_error": 2.037186653149547, - "enthalpy_of_reaction_pred": 65.44331301082275, - "enthalpy_of_reaction_ref": 59.798538618691964, - "enthalpy_of_reaction_abs_error": 5.644774392130785 - }, - "001649": { - "activation_energy_pred": 83.76338704189402, - "activation_energy_ref": 83.59530430680024, - "activation_energy_abs_error": 0.16808273509377614, - "enthalpy_of_reaction_pred": 61.310880823089974, - "enthalpy_of_reaction_ref": 53.59751538615092, - "enthalpy_of_reaction_abs_error": 7.713365436939057 - }, - "003922": { - "activation_energy_pred": 75.28458203549962, - "activation_energy_ref": 75.05644968457636, - "activation_energy_abs_error": 0.22813235092326067, - "enthalpy_of_reaction_pred": 18.939375857560663, - "enthalpy_of_reaction_ref": 18.62346180959139, - "enthalpy_of_reaction_abs_error": 0.31591404796927236 - }, - "010509": { - "activation_energy_pred": 61.50230138763436, - "activation_energy_ref": 64.17558151029516, - "activation_energy_abs_error": 2.673280122660799, - "enthalpy_of_reaction_pred": 51.14307083535823, - "enthalpy_of_reaction_ref": 51.740577119315276, - "enthalpy_of_reaction_abs_error": 0.5975062839570455 - }, - "009424": { - "activation_energy_pred": 97.0389661953086, - "activation_energy_ref": 98.23407790163765, - "activation_energy_abs_error": 1.195111706329044, - "enthalpy_of_reaction_pred": 74.54141984370654, - "enthalpy_of_reaction_ref": 77.2904971606331, - "enthalpy_of_reaction_abs_error": 2.7490773169265594 - }, - "006008": { - "activation_energy_pred": 105.30383057071595, - "activation_energy_ref": 109.4951002119924, - "activation_energy_abs_error": 4.191269641276449, - "enthalpy_of_reaction_pred": 22.610146683698986, - "enthalpy_of_reaction_ref": 22.45799893530784, - "enthalpy_of_reaction_abs_error": 0.15214774839114398 - }, - "008192": { - "activation_energy_pred": 59.63313587495941, - "activation_energy_ref": 61.108291718992405, - "activation_energy_abs_error": 1.4751558440329973, - "enthalpy_of_reaction_pred": 49.76934678386897, - "enthalpy_of_reaction_ref": 47.806944014766486, - "enthalpy_of_reaction_abs_error": 1.9624027691024821 - }, - "010951": { - "activation_energy_pred": 109.33492245958769, - "activation_energy_ref": 114.07543319888646, - "activation_energy_abs_error": 4.74051073929877, - "enthalpy_of_reaction_pred": 81.11727923777653, - "enthalpy_of_reaction_ref": 82.20681326586055, - "enthalpy_of_reaction_abs_error": 1.0895340280840173 - }, - "011883": { - "activation_energy_pred": 110.97888730809791, - "activation_energy_ref": 114.02238756595762, - "activation_energy_abs_error": 3.043500257859705, - "enthalpy_of_reaction_pred": 56.7505673734413, - "enthalpy_of_reaction_ref": 61.65125224093208, - "enthalpy_of_reaction_abs_error": 4.9006848674907815 - }, - "009040": { - "activation_energy_pred": 72.19933293623035, - "activation_energy_ref": 72.73958526810748, - "activation_energy_abs_error": 0.5402523318771273, - "enthalpy_of_reaction_pred": 25.695395782997366, - "enthalpy_of_reaction_ref": 25.633186278457288, - "enthalpy_of_reaction_abs_error": 0.06220950454007834 - }, - "006834": { - "activation_energy_pred": 77.22130774744437, - "activation_energy_ref": 80.66798972297693, - "activation_energy_abs_error": 3.446681975532556, - "enthalpy_of_reaction_pred": 73.68565731981653, - "enthalpy_of_reaction_ref": 77.56859391264152, - "enthalpy_of_reaction_abs_error": 3.88293659282499 - }, - "003748": { - "activation_energy_pred": 55.25298295664834, - "activation_energy_ref": 56.11623014017823, - "activation_energy_abs_error": 0.8632471835298929, - "enthalpy_of_reaction_pred": 27.373140731127933, - "enthalpy_of_reaction_ref": 26.597827190184034, - "enthalpy_of_reaction_abs_error": 0.7753135409438983 - }, - "009272": { - "activation_energy_pred": 90.68830746543244, - "activation_energy_ref": 91.50304977002088, - "activation_energy_abs_error": 0.8147423045884352, - "enthalpy_of_reaction_pred": 89.33710348035675, - "enthalpy_of_reaction_ref": 90.78369414509507, - "enthalpy_of_reaction_abs_error": 1.4465906647383235 - }, - "001823": { - "activation_energy_pred": 88.84166201914195, - "activation_energy_ref": 90.29082851842395, - "activation_energy_abs_error": 1.4491664992820006, - "enthalpy_of_reaction_pred": 32.83425683749374, - "enthalpy_of_reaction_ref": 34.2127222129202, - "enthalpy_of_reaction_abs_error": 1.3784653754264582 - }, - "011410": { - "activation_energy_pred": 76.52318568850751, - "activation_energy_ref": 77.22587761789327, - "activation_energy_abs_error": 0.7026919293857645, - "enthalpy_of_reaction_pred": 42.78812619429664, - "enthalpy_of_reaction_ref": 36.32170184713323, - "enthalpy_of_reaction_abs_error": 6.466424347163411 - }, - "007575": { - "activation_energy_pred": 81.68028089823201, - "activation_energy_ref": 85.81194793380564, - "activation_energy_abs_error": 4.131667035573628, - "enthalpy_of_reaction_pred": -4.301332685834495, - "enthalpy_of_reaction_ref": -3.023735803551972, - "enthalpy_of_reaction_abs_error": 1.2775968822825234 - }, - "002007": { - "activation_energy_pred": 106.73385478829732, - "activation_energy_ref": 113.97199604698108, - "activation_energy_abs_error": 7.238141258683754, - "enthalpy_of_reaction_pred": -15.336165230663028, - "enthalpy_of_reaction_ref": -16.05852652914473, - "enthalpy_of_reaction_abs_error": 0.7223612984817009 - }, - "000750": { - "activation_energy_pred": 77.6942291422165, - "activation_energy_ref": 80.16701027358067, - "activation_energy_abs_error": 2.4727811313641723, - "enthalpy_of_reaction_pred": 21.878244525112677, - "enthalpy_of_reaction_ref": 22.582013251667377, - "enthalpy_of_reaction_abs_error": 0.7037687265546992 - }, - "001682": { - "activation_energy_pred": 88.32370049151359, - "activation_energy_ref": 90.9081675473135, - "activation_energy_abs_error": 2.584467055799905, - "enthalpy_of_reaction_pred": 13.129198721697321, - "enthalpy_of_reaction_ref": 14.928808086609934, - "enthalpy_of_reaction_abs_error": 1.7996093649126124 - }, - "005222": { - "activation_energy_pred": 61.310880823089974, - "activation_energy_ref": 66.18916038062889, - "activation_energy_abs_error": 4.878279557538917, - "enthalpy_of_reaction_pred": 13.759760581422597, - "enthalpy_of_reaction_ref": 9.963034133746987, - "enthalpy_of_reaction_abs_error": 3.79672644767561 - }, - "000562": { - "activation_energy_pred": 94.65183915500529, - "activation_energy_ref": 94.07409316473058, - "activation_energy_abs_error": 0.5777459902747069, - "enthalpy_of_reaction_pred": 87.72691873146687, - "enthalpy_of_reaction_ref": 85.27723646286177, - "enthalpy_of_reaction_abs_error": 2.449682268605102 - }, - "005010": { - "activation_energy_pred": 83.2229054478812, - "activation_energy_ref": 85.17949778705952, - "activation_energy_abs_error": 1.9565923391783144, - "enthalpy_of_reaction_pred": 25.357594786735717, - "enthalpy_of_reaction_ref": 26.206101089541335, - "enthalpy_of_reaction_abs_error": 0.8485063028056175 - }, - "006695": { - "activation_energy_pred": 83.5269263444934, - "activation_energy_ref": 87.32055752412998, - "activation_energy_abs_error": 3.793631179636577, - "enthalpy_of_reaction_pred": 70.48780788845033, - "enthalpy_of_reaction_ref": 72.08394751764718, - "enthalpy_of_reaction_abs_error": 1.5961396291968413 - }, - "011622": { - "activation_energy_pred": 70.7580486854713, - "activation_energy_ref": 73.03981478040805, - "activation_energy_abs_error": 2.2817660949367564, - "enthalpy_of_reaction_pred": -0.8557625238609035, - "enthalpy_of_reaction_ref": -2.144588159979321, - "enthalpy_of_reaction_abs_error": 1.2888256361184176 - }, - "007747": { - "activation_energy_pred": 82.44596315640956, - "activation_energy_ref": 82.81842256872915, - "activation_energy_abs_error": 0.3724594123195857, - "enthalpy_of_reaction_pred": 43.64388871812844, - "enthalpy_of_reaction_ref": 44.15679257182637, - "enthalpy_of_reaction_abs_error": 0.5129038536979351 - }, - "002235": { - "activation_energy_pred": 64.62133058655309, - "activation_energy_ref": 67.42372711823555, - "activation_energy_abs_error": 2.8023965316824615, - "enthalpy_of_reaction_pred": 0.24772073057829402, - "enthalpy_of_reaction_ref": -0.51749160757754, - "enthalpy_of_reaction_abs_error": 0.765212338155834 - }, - "000106": { - "activation_energy_pred": 109.60516325657954, - "activation_energy_ref": 114.31416107469704, - "activation_energy_abs_error": 4.708997818117496, - "enthalpy_of_reaction_pred": 48.91358425997896, - "enthalpy_of_reaction_ref": 40.68452022896963, - "enthalpy_of_reaction_abs_error": 8.22906403100933 - }, - "005474": { - "activation_energy_pred": 79.06795319373487, - "activation_energy_ref": 84.43962166178972, - "activation_energy_abs_error": 5.37166846805485, - "enthalpy_of_reaction_pred": -4.616613615711685, - "enthalpy_of_reaction_ref": -5.522492494026665, - "enthalpy_of_reaction_abs_error": 0.9058788783149794 - }, - "010394": { - "activation_energy_pred": 106.15959309460595, - "activation_energy_ref": 109.33445452948217, - "activation_energy_abs_error": 3.1748614348762203, - "enthalpy_of_reaction_pred": -3.7383310254081152, - "enthalpy_of_reaction_ref": -2.414349766651867, - "enthalpy_of_reaction_abs_error": 1.3239812587562483 - }, - "007323": { - "activation_energy_pred": 142.23673949632212, - "activation_energy_ref": 145.60950180189684, - "activation_energy_abs_error": 3.3727623055747245, - "enthalpy_of_reaction_pred": 100.52957649013842, - "enthalpy_of_reaction_ref": 90.26752520198352, - "enthalpy_of_reaction_abs_error": 10.262051288154908 - }, - "011246": { - "activation_energy_pred": 87.69313863184652, - "activation_energy_ref": 88.29648563655792, - "activation_energy_abs_error": 0.6033470047113951, - "enthalpy_of_reaction_pred": 22.475026285188505, - "enthalpy_of_reaction_ref": 21.183343693672214, - "enthalpy_of_reaction_abs_error": 1.2916825915162917 - }, - "003783": { - "activation_energy_pred": 44.06050994689576, - "activation_energy_ref": 39.53064185686526, - "activation_energy_abs_error": 4.529868090030504, - "enthalpy_of_reaction_pred": -16.29326805344317, - "enthalpy_of_reaction_ref": -14.658795852650655, - "enthalpy_of_reaction_abs_error": 1.6344722007925157 - }, - "002651": { - "activation_energy_pred": 66.01757470448501, - "activation_energy_ref": 68.05163265331066, - "activation_energy_abs_error": 2.034057948825648, - "enthalpy_of_reaction_pred": 53.53019787566154, - "enthalpy_of_reaction_ref": 50.71553873666562, - "enthalpy_of_reaction_abs_error": 2.8146591389959212 - }, - "007111": { - "activation_energy_pred": 110.32580538195907, - "activation_energy_ref": 111.36679630880826, - "activation_energy_abs_error": 1.0409909268491901, - "enthalpy_of_reaction_pred": 21.574223628471373, - "enthalpy_of_reaction_ref": 22.08965841762256, - "enthalpy_of_reaction_abs_error": 0.5154347891511861 - }, - "008965": { - "activation_energy_pred": 100.4845363572822, - "activation_energy_ref": 101.23302469740156, - "activation_energy_abs_error": 0.7484883401193656, - "enthalpy_of_reaction_pred": 71.00576941607869, - "enthalpy_of_reaction_ref": 64.68028271824005, - "enthalpy_of_reaction_abs_error": 6.325486697838642 - }, - "011074": { - "activation_energy_pred": 46.34629668833804, - "activation_energy_ref": 45.356486601231154, - "activation_energy_abs_error": 0.9898100871068891, - "enthalpy_of_reaction_pred": 11.575314138870453, - "enthalpy_of_reaction_ref": 11.181061228329781, - "enthalpy_of_reaction_abs_error": 0.394252910540672 - }, - "008159": { - "activation_energy_pred": 103.3671048587712, - "activation_energy_ref": 106.08426487221732, - "activation_energy_abs_error": 2.7171600134461187, - "enthalpy_of_reaction_pred": 51.07551063608844, - "enthalpy_of_reaction_ref": 49.109079275804106, - "enthalpy_of_reaction_abs_error": 1.9664313602843322 - }, - "002463": { - "activation_energy_pred": 81.73658106426592, - "activation_energy_ref": 85.0694609299826, - "activation_energy_abs_error": 3.332879865716677, - "enthalpy_of_reaction_pred": 75.72372333065141, - "enthalpy_of_reaction_ref": 75.64700372351217, - "enthalpy_of_reaction_abs_error": 0.07671960713923909 - }, - "011848": { - "activation_energy_pred": 65.3532327451394, - "activation_energy_ref": 64.90637644423987, - "activation_energy_abs_error": 0.4468563008995261, - "enthalpy_of_reaction_pred": 25.988156646402786, - "enthalpy_of_reaction_ref": 25.894735104229767, - "enthalpy_of_reaction_abs_error": 0.09342154217301868 - }, - "000334": { - "activation_energy_pred": 70.34142745673307, - "activation_energy_ref": 71.27104799207882, - "activation_energy_abs_error": 0.9296205353457481, - "enthalpy_of_reaction_pred": 18.759215326223057, - "enthalpy_of_reaction_ref": 18.078487798047718, - "enthalpy_of_reaction_abs_error": 0.6807275281753391 - }, - "005646": { - "activation_energy_pred": 59.31785494508222, - "activation_energy_ref": 61.66233920340892, - "activation_energy_abs_error": 2.344484258326702, - "enthalpy_of_reaction_pred": 50.242268178611994, - "enthalpy_of_reaction_ref": 46.48671414217097, - "enthalpy_of_reaction_abs_error": 3.7555540364410263 - }, - "004794": { - "activation_energy_pred": 63.123746169760125, - "activation_energy_ref": 64.20528216013918, - "activation_energy_abs_error": 1.0815359903790522, - "enthalpy_of_reaction_pred": 24.91845349155483, - "enthalpy_of_reaction_ref": 26.454874701419612, - "enthalpy_of_reaction_abs_error": 1.536421209864784 - }, - "001020": { - "activation_energy_pred": 68.56234220971237, - "activation_energy_ref": 71.56505480690976, - "activation_energy_abs_error": 3.0027125971973874, - "enthalpy_of_reaction_pred": 59.17147451339406, - "enthalpy_of_reaction_ref": 61.24467029329389, - "enthalpy_of_reaction_abs_error": 2.0731957798998337 - }, - "005480": { - "activation_energy_pred": 110.32580538195907, - "activation_energy_ref": 114.91616672190139, - "activation_energy_abs_error": 4.590361339942319, - "enthalpy_of_reaction_pred": 64.04706889289082, - "enthalpy_of_reaction_ref": 67.98816044881823, - "enthalpy_of_reaction_abs_error": 3.9410915559274144 - }, - "004552": { - "activation_energy_pred": 69.10282380375429, - "activation_energy_ref": 70.7127796280547, - "activation_energy_abs_error": 1.609955824300414, - "enthalpy_of_reaction_pred": 58.1017713585461, - "enthalpy_of_reaction_ref": 55.15233144667582, - "enthalpy_of_reaction_abs_error": 2.949439911870286 - }, - "010360": { - "activation_energy_pred": 100.34941595877171, - "activation_energy_ref": 101.03623214867548, - "activation_energy_abs_error": 0.6868161899037659, - "enthalpy_of_reaction_pred": 14.142601710540475, - "enthalpy_of_reaction_ref": 14.378872734407196, - "enthalpy_of_reaction_abs_error": 0.2362710238667205 - }, - "006205": { - "activation_energy_pred": 88.16606002661865, - "activation_energy_ref": 89.25188822869677, - "activation_energy_abs_error": 1.085828202078119, - "enthalpy_of_reaction_pred": 85.75641291990178, - "enthalpy_of_reaction_ref": 88.1785968793265, - "enthalpy_of_reaction_abs_error": 2.4221839594247285 - }, - "003777": { - "activation_energy_pred": 119.30005184953916, - "activation_energy_ref": 119.85196090876707, - "activation_energy_abs_error": 0.5519090592279099, - "enthalpy_of_reaction_pred": 106.55369425693061, - "enthalpy_of_reaction_ref": 112.51099616347346, - "enthalpy_of_reaction_abs_error": 5.9573019065428525 - }, - "010152": { - "activation_energy_pred": 61.07442012568936, - "activation_energy_ref": 62.655247031361796, - "activation_energy_abs_error": 1.5808269056724384, - "enthalpy_of_reaction_pred": 55.827244650310604, - "enthalpy_of_reaction_ref": 54.37042247931822, - "enthalpy_of_reaction_abs_error": 1.4568221709923819 - }, - "008991": { - "activation_energy_pred": 107.96119840806932, - "activation_energy_ref": 111.00605317362351, - "activation_energy_abs_error": 3.0448547655541915, - "enthalpy_of_reaction_pred": 28.893245214334456, - "enthalpy_of_reaction_ref": 28.615820212988183, - "enthalpy_of_reaction_abs_error": 0.27742500134627335 - }, - "009843": { - "activation_energy_pred": 84.42772900121054, - "activation_energy_ref": 87.59355381657952, - "activation_energy_abs_error": 3.1658248153689783, - "enthalpy_of_reaction_pred": -19.45733738518902, - "enthalpy_of_reaction_ref": -20.142066621454433, - "enthalpy_of_reaction_abs_error": 0.6847292362654116 - }, - "011080": { - "activation_energy_pred": 70.82560888474109, - "activation_energy_ref": 71.16415263561066, - "activation_energy_abs_error": 0.3385437508695759, - "enthalpy_of_reaction_pred": 46.48141708684852, - "enthalpy_of_reaction_ref": 47.65325214096811, - "enthalpy_of_reaction_abs_error": 1.1718350541195832 - }, - "006037": { - "activation_energy_pred": 94.44915855725412, - "activation_energy_ref": 102.82129523201729, - "activation_energy_abs_error": 8.37213667476317, - "enthalpy_of_reaction_pred": 24.017650834837696, - "enthalpy_of_reaction_ref": 23.682365946122445, - "enthalpy_of_reaction_abs_error": 0.3352848887152504 - }, - "003545": { - "activation_energy_pred": 126.11237194100977, - "activation_energy_ref": 117.28057621172047, - "activation_energy_abs_error": 8.831795729289297, - "enthalpy_of_reaction_pred": 92.61377314417041, - "enthalpy_of_reaction_ref": 92.38898505785619, - "enthalpy_of_reaction_abs_error": 0.22478808631421998 - }, - "002497": { - "activation_energy_pred": 51.07551063611754, - "activation_energy_ref": 56.96541929029627, - "activation_energy_abs_error": 5.8899086541787256, - "enthalpy_of_reaction_pred": 44.93879253719933, - "enthalpy_of_reaction_ref": 45.91944716710714, - "enthalpy_of_reaction_abs_error": 0.9806546299078036 - }, - "001212": { - "activation_energy_pred": 80.34033694633399, - "activation_energy_ref": 80.43707590861595, - "activation_energy_abs_error": 0.096738962281961, - "enthalpy_of_reaction_pred": -6.992480622808216, - "enthalpy_of_reaction_ref": -7.201947493769694, - "enthalpy_of_reaction_abs_error": 0.20946687096147798 - }, - "004760": { - "activation_energy_pred": 102.90544349720585, - "activation_energy_ref": 107.02307040407322, - "activation_energy_abs_error": 4.117626906867372, - "enthalpy_of_reaction_pred": 41.8873235375504, - "enthalpy_of_reaction_ref": 42.278279275022214, - "enthalpy_of_reaction_abs_error": 0.39095573747181334 - }, - "006453": { - "activation_energy_pred": 68.55108217650559, - "activation_energy_ref": 69.68674225040013, - "activation_energy_abs_error": 1.1356600738945417, - "enthalpy_of_reaction_pred": 26.393517841934226, - "enthalpy_of_reaction_ref": 26.07130176827195, - "enthalpy_of_reaction_abs_error": 0.32221607366227545 - }, - "007581": { - "activation_energy_pred": 84.18000827063224, - "activation_energy_ref": 90.02487733738963, - "activation_energy_abs_error": 5.844869066757383, - "enthalpy_of_reaction_pred": 2.882568501518108, - "enthalpy_of_reaction_ref": 3.863712550199125, - "enthalpy_of_reaction_abs_error": 0.981144048681017 - }, - "010536": { - "activation_energy_pred": 96.38588426919887, - "activation_energy_ref": 92.77504757192219, - "activation_energy_abs_error": 3.6108366972766817, - "enthalpy_of_reaction_pred": 52.584355086117284, - "enthalpy_of_reaction_ref": 45.35787709944998, - "enthalpy_of_reaction_abs_error": 7.226477986667305 - }, - "003121": { - "activation_energy_pred": 88.5038610228803, - "activation_energy_ref": 90.44314144022064, - "activation_energy_abs_error": 1.939280417340342, - "enthalpy_of_reaction_pred": 40.61493978492217, - "enthalpy_of_reaction_ref": 41.07086719307699, - "enthalpy_of_reaction_abs_error": 0.455927408154821 - }, - "001676": { - "activation_energy_pred": 41.54952254125965, - "activation_energy_ref": 41.79581078965566, - "activation_energy_abs_error": 0.24628824839601293, - "enthalpy_of_reaction_pred": 35.62674507332849, - "enthalpy_of_reaction_ref": 33.303249924152624, - "enthalpy_of_reaction_abs_error": 2.3234951491758693 - }, - "004304": { - "activation_energy_pred": 72.26689313550014, - "activation_energy_ref": 74.1406451978255, - "activation_energy_abs_error": 1.8737520623253658, - "enthalpy_of_reaction_pred": 62.58326457574731, - "enthalpy_of_reaction_ref": 57.4521237781737, - "enthalpy_of_reaction_abs_error": 5.131140797573607 - }, - "000596": { - "activation_energy_pred": 66.6368765309744, - "activation_energy_ref": 68.35914880537894, - "activation_energy_abs_error": 1.7222722744045313, - "enthalpy_of_reaction_pred": 2.63484777091071, - "enthalpy_of_reaction_ref": 16.164096522901673, - "enthalpy_of_reaction_abs_error": 13.529248751990963 - }, - "001444": { - "activation_energy_pred": 76.50066562206484, - "activation_energy_ref": 79.79470339417458, - "activation_energy_abs_error": 3.294037772109732, - "enthalpy_of_reaction_pred": 15.178524765768088, - "enthalpy_of_reaction_ref": 17.076978949044133, - "enthalpy_of_reaction_abs_error": 1.8984541832760442 - }, - "004136": { - "activation_energy_pred": 90.9585482624534, - "activation_energy_ref": 91.16576337735751, - "activation_energy_abs_error": 0.20721511490410194, - "enthalpy_of_reaction_pred": 27.406920830748277, - "enthalpy_of_reaction_ref": 27.429490628885105, - "enthalpy_of_reaction_abs_error": 0.022569798136828467 - }, - "006661": { - "activation_energy_pred": 66.29907553471276, - "activation_energy_ref": 69.17571053886786, - "activation_energy_abs_error": 2.876635004155105, - "enthalpy_of_reaction_pred": 9.008026567229535, - "enthalpy_of_reaction_ref": 8.708077417773893, - "enthalpy_of_reaction_abs_error": 0.2999491494556423 - }, - "010704": { - "activation_energy_pred": 115.07753939615213, - "activation_energy_ref": 119.91452730333549, - "activation_energy_abs_error": 4.836987907183357, - "enthalpy_of_reaction_pred": 68.61864237574628, - "enthalpy_of_reaction_ref": 67.5759984361357, - "enthalpy_of_reaction_abs_error": 1.0426439396105707 - }, - "009629": { - "activation_energy_pred": 98.23252971548936, - "activation_energy_ref": 100.96172807706171, - "activation_energy_abs_error": 2.729198361572344, - "enthalpy_of_reaction_pred": 24.524352329259273, - "enthalpy_of_reaction_ref": 28.961941562243737, - "enthalpy_of_reaction_abs_error": 4.437589232984465 - }, - "003313": { - "activation_energy_pred": 125.97725154249929, - "activation_energy_ref": 129.33209075187915, - "activation_energy_abs_error": 3.354839209379861, - "enthalpy_of_reaction_pred": 69.19290406943765, - "enthalpy_of_reaction_ref": 64.34143018745817, - "enthalpy_of_reaction_abs_error": 4.851473881979473 - }, - "009689": { - "activation_energy_pred": 81.72532103105914, - "activation_energy_ref": 83.15975438937312, - "activation_energy_abs_error": 1.4344333583139814, - "enthalpy_of_reaction_pred": 15.94420702397474, - "enthalpy_of_reaction_ref": 18.228019221452996, - "enthalpy_of_reaction_abs_error": 2.2838121974782553 - }, - "002261": { - "activation_energy_pred": 129.24266117310617, - "activation_energy_ref": 132.0061738967197, - "activation_energy_abs_error": 2.7635127236135304, - "enthalpy_of_reaction_pred": 66.83955712872557, - "enthalpy_of_reaction_ref": 70.94422870801645, - "enthalpy_of_reaction_abs_error": 4.10467157929088 - }, - "011676": { - "activation_energy_pred": 68.95644337200793, - "activation_energy_ref": 70.11026601193589, - "activation_energy_abs_error": 1.1538226399279665, - "enthalpy_of_reaction_pred": 27.992442557617323, - "enthalpy_of_reaction_ref": 26.926900613645557, - "enthalpy_of_reaction_abs_error": 1.0655419439717662 - }, - "007713": { - "activation_energy_pred": 85.01325072810869, - "activation_energy_ref": 84.94843669622787, - "activation_energy_abs_error": 0.06481403188081458, - "enthalpy_of_reaction_pred": 41.48196234201896, - "enthalpy_of_reaction_ref": 43.01768464263296, - "enthalpy_of_reaction_abs_error": 1.5357223006139975 - }, - "004196": { - "activation_energy_pred": 142.52950035975664, - "activation_energy_ref": 144.71981268981472, - "activation_energy_abs_error": 2.1903123300580774, - "enthalpy_of_reaction_pred": 114.22177687229123, - "enthalpy_of_reaction_ref": 109.4153076162329, - "enthalpy_of_reaction_abs_error": 4.806469256058335 - }, - "005044": { - "activation_energy_pred": 104.87594930880005, - "activation_energy_ref": 107.6585982964607, - "activation_energy_abs_error": 2.78264898766065, - "enthalpy_of_reaction_pred": 32.136134778527776, - "enthalpy_of_reaction_ref": 34.38532345657586, - "enthalpy_of_reaction_abs_error": 2.2491886780480854 - }, - "000536": { - "activation_energy_pred": 66.8845972615818, - "activation_energy_ref": 68.82564046088373, - "activation_energy_abs_error": 1.9410431993019301, - "enthalpy_of_reaction_pred": 67.62775945337489, - "enthalpy_of_reaction_ref": 67.55741781854886, - "enthalpy_of_reaction_abs_error": 0.07034163482603617 - }, - "005878": { - "activation_energy_pred": 80.35159697954077, - "activation_energy_ref": 91.71733226216747, - "activation_energy_abs_error": 11.365735282626702, - "enthalpy_of_reaction_pred": 10.764591747807572, - "enthalpy_of_reaction_ref": 12.228146527952049, - "enthalpy_of_reaction_abs_error": 1.4635547801444773 - }, - "005276": { - "activation_energy_pred": 84.54032933330745, - "activation_energy_ref": 85.2376421224908, - "activation_energy_abs_error": 0.6973127891833428, - "enthalpy_of_reaction_pred": 54.39722043275833, - "enthalpy_of_reaction_ref": 34.039482290216256, - "enthalpy_of_reaction_abs_error": 20.357738142542075 - }, - "000704": { - "activation_energy_pred": 63.14626623617369, - "activation_energy_ref": 62.456663821678376, - "activation_energy_abs_error": 0.6896024144953117, - "enthalpy_of_reaction_pred": 39.39885619835695, - "enthalpy_of_reaction_ref": 27.63924099667929, - "enthalpy_of_reaction_abs_error": 11.759615201677661 - }, - "002053": { - "activation_energy_pred": 78.44865136724547, - "activation_energy_ref": 80.37649125166354, - "activation_energy_abs_error": 1.9278398844180629, - "enthalpy_of_reaction_pred": 61.164500391401816, - "enthalpy_of_reaction_ref": 68.95748703638674, - "enthalpy_of_reaction_abs_error": 7.792986644984921 - }, - "008569": { - "activation_energy_pred": 141.8201182675839, - "activation_energy_ref": 145.48444914570427, - "activation_energy_abs_error": 3.6643308781203814, - "enthalpy_of_reaction_pred": 77.55910874373512, - "enthalpy_of_reaction_ref": 78.60546254270594, - "enthalpy_of_reaction_abs_error": 1.046353798970813 - }, - "003181": { - "activation_energy_pred": 75.71246329744463, - "activation_energy_ref": 77.53811264107935, - "activation_energy_abs_error": 1.8256493436347228, - "enthalpy_of_reaction_pred": 38.17151257858495, - "enthalpy_of_reaction_ref": 34.85792197121191, - "enthalpy_of_reaction_abs_error": 3.313590607373044 - }, - "011444": { - "activation_energy_pred": 146.26783138513565, - "activation_energy_ref": 153.237050176278, - "activation_energy_abs_error": 6.969218791142339, - "enthalpy_of_reaction_pred": 102.2636216043029, - "enthalpy_of_reaction_ref": 82.70489129979978, - "enthalpy_of_reaction_abs_error": 19.558730304503115 - }, - "010596": { - "activation_energy_pred": 90.41806666844059, - "activation_energy_ref": 91.78298525020364, - "activation_energy_abs_error": 1.3649185817630496, - "enthalpy_of_reaction_pred": 75.03686130492133, - "enthalpy_of_reaction_ref": 74.68668760693981, - "enthalpy_of_reaction_abs_error": 0.35017369798151776 - }, - "007521": { - "activation_energy_pred": 110.14564485062147, - "activation_energy_ref": 112.95063919955282, - "activation_energy_abs_error": 2.804994348931359, - "enthalpy_of_reaction_pred": 62.65082477495889, - "enthalpy_of_reaction_ref": 52.27289075110457, - "enthalpy_of_reaction_abs_error": 10.377934023854323 - }, - "005612": { - "activation_energy_pred": 72.69477439741604, - "activation_energy_ref": 74.72624435948092, - "activation_energy_abs_error": 2.0314699620648753, - "enthalpy_of_reaction_pred": 4.008571822429076, - "enthalpy_of_reaction_ref": 3.4872165432025213, - "enthalpy_of_reaction_abs_error": 0.5213552792265546 - }, - "000360": { - "activation_energy_pred": 49.93824728199979, - "activation_energy_ref": 50.04952354863053, - "activation_energy_abs_error": 0.11127626663073897, - "enthalpy_of_reaction_pred": -0.9796228891646024, - "enthalpy_of_reaction_ref": -0.7057128164160531, - "enthalpy_of_reaction_abs_error": 0.2739100727485493 - }, - "007979": { - "activation_energy_pred": 119.28879181633238, - "activation_energy_ref": 124.03091249536374, - "activation_energy_abs_error": 4.742120679031359, - "enthalpy_of_reaction_pred": 68.39344171158154, - "enthalpy_of_reaction_ref": 64.25027044620947, - "enthalpy_of_reaction_abs_error": 4.143171265372075 - }, - "002437": { - "activation_energy_pred": 99.20089257144718, - "activation_energy_ref": 103.49151002705912, - "activation_energy_abs_error": 4.290617455611937, - "enthalpy_of_reaction_pred": 38.90341473717126, - "enthalpy_of_reaction_ref": 37.11733607764472, - "enthalpy_of_reaction_abs_error": 1.786078659526538 - }, - "008931": { - "activation_energy_pred": 94.98964015126694, - "activation_energy_ref": 98.21950663020834, - "activation_energy_abs_error": 3.2298664789414033, - "enthalpy_of_reaction_pred": 81.5676805661351, - "enthalpy_of_reaction_ref": 80.43586901971139, - "enthalpy_of_reaction_abs_error": 1.1318115464237053 - }, - "007145": { - "activation_energy_pred": 96.38588426919887, - "activation_energy_ref": 100.03832909447374, - "activation_energy_abs_error": 3.65244482527487, - "enthalpy_of_reaction_pred": 16.845009680691874, - "enthalpy_of_reaction_ref": 17.836020844464656, - "enthalpy_of_reaction_abs_error": 0.9910111637727823 - }, - "006097": { - "activation_energy_pred": 72.27815316869237, - "activation_energy_ref": 74.42776208445139, - "activation_energy_abs_error": 2.1496089157590177, - "enthalpy_of_reaction_pred": 62.639564741781214, - "enthalpy_of_reaction_ref": 67.25958696109592, - "enthalpy_of_reaction_abs_error": 4.620022219314706 - }, - "011020": { - "activation_energy_pred": 117.84750756560243, - "activation_energy_ref": 118.85301518489723, - "activation_energy_abs_error": 1.0055076192948036, - "enthalpy_of_reaction_pred": 20.740981171024032, - "enthalpy_of_reaction_ref": 20.880994203413138, - "enthalpy_of_reaction_abs_error": 0.14001303238910623 - }, - "002605": { - "activation_energy_pred": 133.99439518729923, - "activation_energy_ref": 142.11522696970496, - "activation_energy_abs_error": 8.12083178240573, - "enthalpy_of_reaction_pred": 55.12912259134464, - "enthalpy_of_reaction_ref": 54.35361765077687, - "enthalpy_of_reaction_abs_error": 0.775504940567771 - }, - "007377": { - "activation_energy_pred": 86.99501657288056, - "activation_energy_ref": 87.83380352830864, - "activation_energy_abs_error": 0.8387869554280769, - "enthalpy_of_reaction_pred": 0.7656822582066525, - "enthalpy_of_reaction_ref": 2.2871323911240324, - "enthalpy_of_reaction_abs_error": 1.52145013291738 - }, - "011212": { - "activation_energy_pred": 122.73436197830597, - "activation_energy_ref": 125.57275178589043, - "activation_energy_abs_error": 2.8383898075844627, - "enthalpy_of_reaction_pred": 94.49419869008125, - "enthalpy_of_reaction_ref": 90.45898366931942, - "enthalpy_of_reaction_abs_error": 4.035215020761825 - }, - "005420": { - "activation_energy_pred": 118.41050922602881, - "activation_energy_ref": 121.42789429379627, - "activation_energy_abs_error": 3.0173850677674636, - "enthalpy_of_reaction_pred": 53.75539853985538, - "enthalpy_of_reaction_ref": 52.089519562752685, - "enthalpy_of_reaction_abs_error": 1.6658789771026932 - }, - "001080": { - "activation_energy_pred": 110.66360637822072, - "activation_energy_ref": 112.93409240283654, - "activation_energy_abs_error": 2.2704860246158205, - "enthalpy_of_reaction_pred": 50.28730831146822, - "enthalpy_of_reaction_ref": 50.6819322797528, - "enthalpy_of_reaction_abs_error": 0.39462396828457713 - }, - "000152": { - "activation_energy_pred": 67.32373855671904, - "activation_energy_ref": 69.24843166788924, - "activation_energy_abs_error": 1.9246931111701997, - "enthalpy_of_reaction_pred": 55.25298295664834, - "enthalpy_of_reaction_ref": 52.02577062664204, - "enthalpy_of_reaction_abs_error": 3.227212330006296 - }, - "004734": { - "activation_energy_pred": 87.49045803406625, - "activation_energy_ref": 87.12236305655097, - "activation_energy_abs_error": 0.36809497751528397, - "enthalpy_of_reaction_pred": 15.020884300814942, - "enthalpy_of_reaction_ref": 14.309003510308685, - "enthalpy_of_reaction_abs_error": 0.7118807905062567 - }, - "001246": { - "activation_energy_pred": 86.81485604151385, - "activation_energy_ref": 88.29882643514429, - "activation_energy_abs_error": 1.4839703936304431, - "enthalpy_of_reaction_pred": 84.43898903441732, - "enthalpy_of_reaction_ref": 85.56308860416175, - "enthalpy_of_reaction_abs_error": 1.1240995697444305 - }, - "000394": { - "activation_energy_pred": 87.01753663929412, - "activation_energy_ref": 88.08154093375197, - "activation_energy_abs_error": 1.0640042944578454, - "enthalpy_of_reaction_pred": 13.804800714249723, - "enthalpy_of_reaction_ref": 15.09988692952902, - "enthalpy_of_reaction_abs_error": 1.295086215279298 - }, - "003511": { - "activation_energy_pred": 43.7902691498748, - "activation_energy_ref": 44.32841188865132, - "activation_energy_abs_error": 0.5381427387765143, - "enthalpy_of_reaction_pred": -2.7024079701513983, - "enthalpy_of_reaction_ref": -2.5830611419514753, - "enthalpy_of_reaction_abs_error": 0.11934682819992304 - }, - "010106": { - "activation_energy_pred": 76.7709064190858, - "activation_energy_ref": 78.26093682440114, - "activation_energy_abs_error": 1.4900304053153377, - "enthalpy_of_reaction_pred": -7.138861054525478, - "enthalpy_of_reaction_ref": -5.760254883818561, - "enthalpy_of_reaction_abs_error": 1.3786061707069166 - }, - "006063": { - "activation_energy_pred": 78.84275252954103, - "activation_energy_ref": 82.35580841967021, - "activation_energy_abs_error": 3.5130558901291806, - "enthalpy_of_reaction_pred": 60.69157899660058, - "enthalpy_of_reaction_ref": 62.87826508257422, - "enthalpy_of_reaction_abs_error": 2.1866860859736335 - }, - "009817": { - "activation_energy_pred": 121.31559779396048, - "activation_energy_ref": 121.70788179457304, - "activation_energy_abs_error": 0.3922840006125625, - "enthalpy_of_reaction_pred": 20.245539709809236, - "enthalpy_of_reaction_ref": 21.333350392698776, - "enthalpy_of_reaction_abs_error": 1.0878106828895397 - }, - "003723": { - "activation_energy_pred": 92.5574729781365, - "activation_energy_ref": 95.71333579003112, - "activation_energy_abs_error": 3.1558628118946217, - "enthalpy_of_reaction_pred": 7.251461386622395, - "enthalpy_of_reaction_ref": 2.0093237914552446, - "enthalpy_of_reaction_abs_error": 5.242137595167151 - }, - "009219": { - "activation_energy_pred": 92.60251311096363, - "activation_energy_ref": 99.03987747154315, - "activation_energy_abs_error": 6.437364360579522, - "enthalpy_of_reaction_pred": 58.19185162420035, - "enthalpy_of_reaction_ref": 56.479853857599664, - "enthalpy_of_reaction_abs_error": 1.711997766600689 - }, - "007383": { - "activation_energy_pred": 89.6749044766184, - "activation_energy_ref": 85.66190433723386, - "activation_energy_abs_error": 4.0130001393845305, - "enthalpy_of_reaction_pred": 68.77628284067032, - "enthalpy_of_reaction_ref": 52.96452432623482, - "enthalpy_of_reaction_abs_error": 15.811758514435496 - }, - "010334": { - "activation_energy_pred": 100.86737748640007, - "activation_energy_ref": 103.16233293895493, - "activation_energy_abs_error": 2.294955452554859, - "enthalpy_of_reaction_pred": 52.87711594955181, - "enthalpy_of_reaction_ref": 53.45607268510503, - "enthalpy_of_reaction_abs_error": 0.5789567355532199 - }, - "006251": { - "activation_energy_pred": 65.60095347571769, - "activation_energy_ref": 66.3667030101642, - "activation_energy_abs_error": 0.7657495344465133, - "enthalpy_of_reaction_pred": -5.832697202276904, - "enthalpy_of_reaction_ref": -4.780453531915555, - "enthalpy_of_reaction_abs_error": 1.0522436703613494 - }, - "001848": { - "activation_energy_pred": 73.57305698771961, - "activation_energy_ref": 75.47693372756476, - "activation_energy_abs_error": 1.9038767398451455, - "enthalpy_of_reaction_pred": 41.256761677825125, - "enthalpy_of_reaction_ref": 43.560002155660186, - "enthalpy_of_reaction_abs_error": 2.303240477835061 - }, - "004506": { - "activation_energy_pred": 118.5343695913325, - "activation_energy_ref": 122.27157089894172, - "activation_energy_abs_error": 3.7372013076092117, - "enthalpy_of_reaction_pred": 80.44167724522413, - "enthalpy_of_reaction_ref": 84.47896976745687, - "enthalpy_of_reaction_abs_error": 4.037292522232747 - }, - "001074": { - "activation_energy_pred": 50.81652987230336, - "activation_energy_ref": 51.00883345375769, - "activation_energy_abs_error": 0.19230358145432547, - "enthalpy_of_reaction_pred": 18.32007403107127, - "enthalpy_of_reaction_ref": 18.885056945495307, - "enthalpy_of_reaction_abs_error": 0.5649829144240357 - }, - "002295": { - "activation_energy_pred": 85.95909351765295, - "activation_energy_ref": 87.16584136663005, - "activation_energy_abs_error": 1.206747848977102, - "enthalpy_of_reaction_pred": 48.85728409391595, - "enthalpy_of_reaction_ref": 48.32013599030324, - "enthalpy_of_reaction_abs_error": 0.5371481036127079 - }, - "003347": { - "activation_energy_pred": 84.46150910084543, - "activation_energy_ref": 86.1969208404771, - "activation_energy_abs_error": 1.7354117396316724, - "enthalpy_of_reaction_pred": 34.08412052370841, - "enthalpy_of_reaction_ref": 34.93608887826849, - "enthalpy_of_reaction_abs_error": 0.8519683545600856 - }, - "011682": { - "activation_energy_pred": 93.54835590053699, - "activation_energy_ref": 97.83402964519337, - "activation_energy_abs_error": 4.285673744656378, - "enthalpy_of_reaction_pred": 2.409647106745979, - "enthalpy_of_reaction_ref": 2.5701958177087363, - "enthalpy_of_reaction_abs_error": 0.16054871096275747 - }, - "006635": { - "activation_energy_pred": 87.69313863184652, - "activation_energy_ref": 87.68967339248047, - "activation_energy_abs_error": 0.0034652393660508096, - "enthalpy_of_reaction_pred": 18.55653472847189, - "enthalpy_of_reaction_ref": 17.851794612273807, - "enthalpy_of_reaction_abs_error": 0.7047401161980815 - }, - "010750": { - "activation_energy_pred": 87.71565869826009, - "activation_energy_ref": 86.80336611703387, - "activation_energy_abs_error": 0.912292581226211, - "enthalpy_of_reaction_pred": 12.543676994857378, - "enthalpy_of_reaction_ref": 12.037547309329966, - "enthalpy_of_reaction_abs_error": 0.5061296855274122 - }, - "004162": { - "activation_energy_pred": 71.25349014668609, - "activation_energy_ref": 71.38383334048558, - "activation_energy_abs_error": 0.1303431937994901, - "enthalpy_of_reaction_pred": 31.685733450198313, - "enthalpy_of_reaction_ref": 25.287485109467525, - "enthalpy_of_reaction_abs_error": 6.398248340730788 - }, - "001410": { - "activation_energy_pred": 42.67552586219972, - "activation_energy_ref": 45.79301474313252, - "activation_energy_abs_error": 3.1174888809327967, - "enthalpy_of_reaction_pred": 6.328138663462596, - "enthalpy_of_reaction_ref": 11.378825977357337, - "enthalpy_of_reaction_abs_error": 5.050687313894741 - }, - "004350": { - "activation_energy_pred": 79.06795319373487, - "activation_energy_ref": 93.56665005424293, - "activation_energy_abs_error": 14.498696860508062, - "enthalpy_of_reaction_pred": 3.4005300291173626, - "enthalpy_of_reaction_ref": 1.0551051842048764, - "enthalpy_of_reaction_abs_error": 2.345424844912486 - }, - "005282": { - "activation_energy_pred": 115.64054105660762, - "activation_energy_ref": 115.61830580927199, - "activation_energy_abs_error": 0.022235247335629538, - "enthalpy_of_reaction_pred": 104.57192841215874, - "enthalpy_of_reaction_ref": 100.66966691799462, - "enthalpy_of_reaction_abs_error": 3.9022614941641223 - }, - "001622": { - "activation_energy_pred": 68.57360224291915, - "activation_energy_ref": 69.337962457299, - "activation_energy_abs_error": 0.7643602143798489, - "enthalpy_of_reaction_pred": 27.609601428499445, - "enthalpy_of_reaction_ref": 27.703187535516918, - "enthalpy_of_reaction_abs_error": 0.09358610701747239 - }, - "003175": { - "activation_energy_pred": 55.60204398614587, - "activation_energy_ref": 53.39470075472491, - "activation_energy_abs_error": 2.207343231420964, - "enthalpy_of_reaction_pred": 18.17369359935401, - "enthalpy_of_reaction_ref": 16.640876697812928, - "enthalpy_of_reaction_abs_error": 1.5328169015410822 - }, - "006407": { - "activation_energy_pred": 80.824518374342, - "activation_energy_ref": 78.57869581328123, - "activation_energy_abs_error": 2.245822561060777, - "enthalpy_of_reaction_pred": 40.98652088083327, - "enthalpy_of_reaction_ref": 40.13458324520616, - "enthalpy_of_reaction_abs_error": 0.8519376356271096 - }, - "010562": { - "activation_energy_pred": 61.25458065705607, - "activation_energy_ref": 61.38499270169996, - "activation_energy_abs_error": 0.1304120446438901, - "enthalpy_of_reaction_pred": -16.28200802023639, - "enthalpy_of_reaction_ref": -16.700139129621675, - "enthalpy_of_reaction_abs_error": 0.4181311093852855 - }, - "003949": { - "activation_energy_pred": 94.62931908859173, - "activation_energy_ref": 98.10185638919938, - "activation_energy_abs_error": 3.472537300607655, - "enthalpy_of_reaction_pred": 62.110343180946074, - "enthalpy_of_reaction_ref": 58.499257647112245, - "enthalpy_of_reaction_abs_error": 3.6110855338338297 - }, - "001883": { - "activation_energy_pred": 99.70759406586876, - "activation_energy_ref": 106.36949678318342, - "activation_energy_abs_error": 6.6619027173146605, - "enthalpy_of_reaction_pred": 0.439141295151785, - "enthalpy_of_reaction_ref": 0.42751208614208736, - "enthalpy_of_reaction_abs_error": 0.01162920900969766 - }, - "000951": { - "activation_energy_pred": 63.731787963042734, - "activation_energy_ref": 66.23556388875295, - "activation_energy_abs_error": 2.5037759257102152, - "enthalpy_of_reaction_pred": 30.46964986360399, - "enthalpy_of_reaction_ref": 32.4877842614369, - "enthalpy_of_reaction_abs_error": 2.0181343978329096 - }, - "008300": { - "activation_energy_pred": 69.47440489963628, - "activation_energy_ref": 72.60299045406282, - "activation_energy_abs_error": 3.128585554426536, - "enthalpy_of_reaction_pred": 64.67763075258699, - "enthalpy_of_reaction_ref": 61.83214966149535, - "enthalpy_of_reaction_abs_error": 2.845481091091642 - }, - "007348": { - "activation_energy_pred": 108.43411980287055, - "activation_energy_ref": 109.31806304131169, - "activation_energy_abs_error": 0.8839432384411339, - "enthalpy_of_reaction_pred": 102.64646273342078, - "enthalpy_of_reaction_ref": 101.6739157869597, - "enthalpy_of_reaction_abs_error": 0.9725469464610796 - }, - "008132": { - "activation_energy_pred": 86.56713531093556, - "activation_energy_ref": 88.26376045393408, - "activation_energy_abs_error": 1.6966251429985277, - "enthalpy_of_reaction_pred": 21.596743694884935, - "enthalpy_of_reaction_ref": 20.112261554051656, - "enthalpy_of_reaction_abs_error": 1.4844821408332791 - }, - "007946": { - "activation_energy_pred": 83.63952667659032, - "activation_energy_ref": 79.32630950663588, - "activation_energy_abs_error": 4.3132171699544415, - "enthalpy_of_reaction_pred": 28.893245214334456, - "enthalpy_of_reaction_ref": 28.732823052472668, - "enthalpy_of_reaction_abs_error": 0.16042216186178848 - }, - "006894": { - "activation_energy_pred": 88.03093962810817, - "activation_energy_ref": 89.28194630792132, - "activation_energy_abs_error": 1.2510066798131447, - "enthalpy_of_reaction_pred": 73.86581785115413, - "enthalpy_of_reaction_ref": 72.5193503468472, - "enthalpy_of_reaction_abs_error": 1.3464675043069292 - }, - "011823": { - "activation_energy_pred": 90.89098806321272, - "activation_energy_ref": 96.61934679944534, - "activation_energy_abs_error": 5.728358736232622, - "enthalpy_of_reaction_pred": 32.6766163725697, - "enthalpy_of_reaction_ref": 31.776442685193615, - "enthalpy_of_reaction_abs_error": 0.9001736873760819 - }, - "002408": { - "activation_energy_pred": 105.0223297405173, - "activation_energy_ref": 107.1861696485721, - "activation_energy_abs_error": 2.163839908054797, - "enthalpy_of_reaction_pred": 82.81754425234976, - "enthalpy_of_reaction_ref": 77.0290493639186, - "enthalpy_of_reaction_abs_error": 5.78849488843116 - }, - "009484": { - "activation_energy_pred": 62.69586490781512, - "activation_energy_ref": 64.46311594167491, - "activation_energy_abs_error": 1.767251033859793, - "enthalpy_of_reaction_pred": 49.36398558833753, - "enthalpy_of_reaction_ref": 47.5077695340442, - "enthalpy_of_reaction_abs_error": 1.856216054293327 - }, - "008556": { - "activation_energy_pred": 94.5842789557355, - "activation_energy_ref": 93.18401072965935, - "activation_energy_abs_error": 1.4002682260761503, - "enthalpy_of_reaction_pred": 41.527002474846086, - "enthalpy_of_reaction_ref": 42.97753658791771, - "enthalpy_of_reaction_abs_error": 1.450534113071626 - }, - "002850": { - "activation_energy_pred": 80.92585867320304, - "activation_energy_ref": 82.26705988348112, - "activation_energy_abs_error": 1.3412012102780864, - "enthalpy_of_reaction_pred": 33.16079780054861, - "enthalpy_of_reaction_ref": 32.206563704647124, - "enthalpy_of_reaction_abs_error": 0.9542340959014837 - }, - "003982": { - "activation_energy_pred": 68.10068084811792, - "activation_energy_ref": 69.53849245229503, - "activation_energy_abs_error": 1.4378116041771136, - "enthalpy_of_reaction_pred": 8.715265703765908, - "enthalpy_of_reaction_ref": 10.597029334283434, - "enthalpy_of_reaction_abs_error": 1.8817636305175256 - }, - "005249": { - "activation_energy_pred": 59.531795576098375, - "activation_energy_ref": 61.19554659444839, - "activation_energy_abs_error": 1.6637510183500126, - "enthalpy_of_reaction_pred": 44.56721144128824, - "enthalpy_of_reaction_ref": 43.87461606715806, - "enthalpy_of_reaction_abs_error": 0.6925953741301782 - }, - "000509": { - "activation_energy_pred": 74.0121982828714, - "activation_energy_ref": 74.95016426724032, - "activation_energy_abs_error": 0.9379659843689296, - "enthalpy_of_reaction_pred": 65.61221350892447, - "enthalpy_of_reaction_ref": 64.63854750391329, - "enthalpy_of_reaction_abs_error": 0.9736660050111823 - }, - "004995": { - "activation_energy_pred": 80.26151671388652, - "activation_energy_ref": 81.28676173248095, - "activation_energy_abs_error": 1.0252450185944326, - "enthalpy_of_reaction_pred": 0.0, - "enthalpy_of_reaction_ref": -0.25582487278734334, - "enthalpy_of_reaction_abs_error": 0.25582487278734334 - }, - "005847": { - "activation_energy_pred": 28.746864782617195, - "activation_energy_ref": 28.219062804302666, - "activation_energy_abs_error": 0.5278019783145282, - "enthalpy_of_reaction_pred": -17.464311507181264, - "enthalpy_of_reaction_ref": -18.629277692671167, - "enthalpy_of_reaction_abs_error": 1.1649661854899023 - }, - "008764": { - "activation_energy_pred": 85.01325072807958, - "activation_energy_ref": 88.18526460643625, - "activation_energy_abs_error": 3.1720138783566654, - "enthalpy_of_reaction_pred": 70.12748682574602, - "enthalpy_of_reaction_ref": 69.01394092410919, - "enthalpy_of_reaction_abs_error": 1.1135459016368259 - }, - "011649": { - "activation_energy_pred": 131.04426648656954, - "activation_energy_ref": 136.15887168011977, - "activation_energy_abs_error": 5.114605193550233, - "enthalpy_of_reaction_pred": 24.72703292701044, - "enthalpy_of_reaction_ref": 23.95530657848576, - "enthalpy_of_reaction_abs_error": 0.7717263485246804 - }, - "009470": { - "activation_energy_pred": 78.6175518653763, - "activation_energy_ref": 79.65115703039919, - "activation_energy_abs_error": 1.033605165022891, - "enthalpy_of_reaction_pred": 39.65783696217113, - "enthalpy_of_reaction_ref": 39.75990475655999, - "enthalpy_of_reaction_abs_error": 0.1020677943888586 - }, - "002098": { - "activation_energy_pred": 95.06846038374351, - "activation_energy_ref": 95.89006937164231, - "activation_energy_abs_error": 0.8216089878987987, - "enthalpy_of_reaction_pred": 77.04114721610676, - "enthalpy_of_reaction_ref": 74.1590326052974, - "enthalpy_of_reaction_abs_error": 2.882114610809367 - }, - "006438": { - "activation_energy_pred": 87.05131673891447, - "activation_energy_ref": 86.77607478978462, - "activation_energy_abs_error": 0.2752419491298497, - "enthalpy_of_reaction_pred": 69.96984636085108, - "enthalpy_of_reaction_ref": 68.5708876879944, - "enthalpy_of_reaction_abs_error": 1.3989586728566792 - }, - "003976": { - "activation_energy_pred": 114.44697753648506, - "activation_energy_ref": 119.0226688910916, - "activation_energy_abs_error": 4.575691354606533, - "enthalpy_of_reaction_pred": 65.21811234665802, - "enthalpy_of_reaction_ref": 66.13305281530484, - "enthalpy_of_reaction_abs_error": 0.9149404686468188 - }, - "004961": { - "activation_energy_pred": 106.18211316101952, - "activation_energy_ref": 106.79246086906642, - "activation_energy_abs_error": 0.610347708046902, - "enthalpy_of_reaction_pred": 43.32860778828035, - "enthalpy_of_reaction_ref": 44.02091870340519, - "enthalpy_of_reaction_abs_error": 0.6923109151248354 - }, - "009642": { - "activation_energy_pred": 79.60843478774768, - "activation_energy_ref": 82.38693690451328, - "activation_energy_abs_error": 2.778502116765594, - "enthalpy_of_reaction_pred": 49.701786584599176, - "enthalpy_of_reaction_ref": 52.39553672034526, - "enthalpy_of_reaction_abs_error": 2.693750135746086 - }, - "008790": { - "activation_energy_pred": 96.31832406992908, - "activation_energy_ref": 89.20244362144149, - "activation_energy_abs_error": 7.115880448487587, - "enthalpy_of_reaction_pred": 70.64544835337438, - "enthalpy_of_reaction_ref": 78.75182071351446, - "enthalpy_of_reaction_abs_error": 8.106372360140085 - }, - "003378": { - "activation_energy_pred": 87.13013697139104, - "activation_energy_ref": 87.77071316327783, - "activation_energy_abs_error": 0.6405761918867938, - "enthalpy_of_reaction_pred": 8.72652573697269, - "enthalpy_of_reaction_ref": 5.846079727896722, - "enthalpy_of_reaction_abs_error": 2.8804460090759676 - }, - "001877": { - "activation_energy_pred": 107.99497850768967, - "activation_energy_ref": 109.7750519446854, - "activation_energy_abs_error": 1.7800734369957354, - "enthalpy_of_reaction_pred": 79.33819399072672, - "enthalpy_of_reaction_ref": 81.06725208665011, - "enthalpy_of_reaction_abs_error": 1.729058095923392 - }, - "004539": { - "activation_energy_pred": 74.87922083996818, - "activation_energy_ref": 76.92288273415761, - "activation_energy_abs_error": 2.0436618941894267, - "enthalpy_of_reaction_pred": 19.0407161564508, - "enthalpy_of_reaction_ref": 20.938714907242684, - "enthalpy_of_reaction_abs_error": 1.897998750791885 - }, - "000199": { - "activation_energy_pred": 71.74893160787178, - "activation_energy_ref": 73.10841957293451, - "activation_energy_abs_error": 1.3594879650627263, - "enthalpy_of_reaction_pred": 46.00849569204729, - "enthalpy_of_reaction_ref": 41.86025130399503, - "enthalpy_of_reaction_abs_error": 4.148244388052262 - }, - "009226": { - "activation_energy_pred": 49.04870465848944, - "activation_energy_ref": 52.67593643197324, - "activation_energy_abs_error": 3.6272317734837998, - "enthalpy_of_reaction_pred": 14.79568363665021, - "enthalpy_of_reaction_ref": 15.815210178727284, - "enthalpy_of_reaction_abs_error": 1.0195265420770738 - }, - "010905": { - "activation_energy_pred": 87.78321889750077, - "activation_energy_ref": 89.26557640609099, - "activation_energy_abs_error": 1.482357508590212, - "enthalpy_of_reaction_pred": 63.078706036903895, - "enthalpy_of_reaction_ref": 65.89691197269713, - "enthalpy_of_reaction_abs_error": 2.8182059357932303 - }, - "006860": { - "activation_energy_pred": 146.87587317844736, - "activation_energy_ref": 151.4526811183896, - "activation_energy_abs_error": 4.576807939942228, - "enthalpy_of_reaction_pred": 155.25333788595162, - "enthalpy_of_reaction_ref": 83.91104152298067, - "enthalpy_of_reaction_abs_error": 71.34229636297096 - }, - "009014": { - "activation_energy_pred": 60.44385826602229, - "activation_energy_ref": 62.48004739661701, - "activation_energy_abs_error": 2.036189130594721, - "enthalpy_of_reaction_pred": 52.2690741562692, - "enthalpy_of_reaction_ref": 56.721491933916695, - "enthalpy_of_reaction_abs_error": 4.452417777647497 - }, - "010139": { - "activation_energy_pred": 75.4872626332799, - "activation_energy_ref": 78.5020713871927, - "activation_energy_abs_error": 3.014808753912803, - "enthalpy_of_reaction_pred": 10.088989755284274, - "enthalpy_of_reaction_ref": 11.269440349627985, - "enthalpy_of_reaction_abs_error": 1.1804505943437107 - }, - "009828": { - "activation_energy_pred": 76.29798502431368, - "activation_energy_ref": 80.22726329180296, - "activation_energy_abs_error": 3.9292782674892806, - "enthalpy_of_reaction_pred": 35.53666480767424, - "enthalpy_of_reaction_ref": 36.88134094275301, - "enthalpy_of_reaction_abs_error": 1.344676135078771 - }, - "001279": { - "activation_energy_pred": 123.34240377158858, - "activation_energy_ref": 125.98229269162402, - "activation_energy_abs_error": 2.639888920035446, - "enthalpy_of_reaction_pred": 84.15748820421868, - "enthalpy_of_reaction_ref": 87.8441349065688, - "enthalpy_of_reaction_abs_error": 3.6866467023501173 - }, - "004357": { - "activation_energy_pred": 62.1553833137732, - "activation_energy_ref": 60.49985993572045, - "activation_energy_abs_error": 1.6555233780527487, - "enthalpy_of_reaction_pred": 13.489519784401637, - "enthalpy_of_reaction_ref": 11.629880648804829, - "enthalpy_of_reaction_abs_error": 1.859639135596808 - }, - "005285": { - "activation_energy_pred": 113.64751517862896, - "activation_energy_ref": 111.72092612201232, - "activation_energy_abs_error": 1.926589056616649, - "enthalpy_of_reaction_pred": 90.44058673482505, - "enthalpy_of_reaction_ref": 83.55522835295415, - "enthalpy_of_reaction_abs_error": 6.885358381870901 - }, - "001625": { - "activation_energy_pred": 72.24437306905747, - "activation_energy_ref": 75.40385134131066, - "activation_energy_abs_error": 3.159478272253182, - "enthalpy_of_reaction_pred": 63.258866568270605, - "enthalpy_of_reaction_ref": 65.81291951896856, - "enthalpy_of_reaction_abs_error": 2.554052950697951 - }, - "009448": { - "activation_energy_pred": 77.64918900938937, - "activation_energy_ref": 79.5453677221085, - "activation_energy_abs_error": 1.89617871271912, - "enthalpy_of_reaction_pred": 65.30819261231227, - "enthalpy_of_reaction_ref": 64.54141136261751, - "enthalpy_of_reaction_abs_error": 0.766781249694759 - }, - "003172": { - "activation_energy_pred": 104.39176788082113, - "activation_energy_ref": 111.81018400762696, - "activation_energy_abs_error": 7.418416126805823, - "enthalpy_of_reaction_pred": 21.40532313034055, - "enthalpy_of_reaction_ref": 24.214523202594137, - "enthalpy_of_reaction_abs_error": 2.8092000722535886 - }, - "006400": { - "activation_energy_pred": 44.97257263681968, - "activation_energy_ref": 47.91201256567729, - "activation_energy_abs_error": 2.9394399288576096, - "enthalpy_of_reaction_pred": -6.778539991821162, - "enthalpy_of_reaction_ref": -10.77090894014691, - "enthalpy_of_reaction_abs_error": 3.9923689483257476 - }, - "010565": { - "activation_energy_pred": 81.25239963628701, - "activation_energy_ref": 82.38359027108527, - "activation_energy_abs_error": 1.1311906347982585, - "enthalpy_of_reaction_pred": 50.98543037043419, - "enthalpy_of_reaction_ref": 52.08459166830289, - "enthalpy_of_reaction_abs_error": 1.0991612978687044 - }, - "002292": { - "activation_energy_pred": 85.3735717907839, - "activation_energy_ref": 88.08839302317938, - "activation_energy_abs_error": 2.7148212323954795, - "enthalpy_of_reaction_pred": 10.359230552305235, - "enthalpy_of_reaction_ref": 6.5464167336176615, - "enthalpy_of_reaction_abs_error": 3.812813818687573 - }, - "003340": { - "activation_energy_pred": 25.661615683347918, - "activation_energy_ref": 49.77257218959858, - "activation_energy_abs_error": 24.11095650625066, - "enthalpy_of_reaction_pred": -21.371543030720204, - "enthalpy_of_reaction_ref": -19.679449774121167, - "enthalpy_of_reaction_abs_error": 1.692093256599037 - }, - "006632": { - "activation_energy_pred": 87.67061856540386, - "activation_energy_ref": 90.53169569943566, - "activation_energy_abs_error": 2.8610771340318024, - "enthalpy_of_reaction_pred": -1.4187641843454912, - "enthalpy_of_reaction_ref": 0.7212751135521103, - "enthalpy_of_reaction_abs_error": 2.1400392978976015 - }, - "011685": { - "activation_energy_pred": 86.85989617437008, - "activation_energy_ref": 88.99443120381329, - "activation_energy_abs_error": 2.1345350294432137, - "enthalpy_of_reaction_pred": 10.629471349326195, - "enthalpy_of_reaction_ref": 10.7274987148121, - "enthalpy_of_reaction_abs_error": 0.09802736548590474 - }, - "010757": { - "activation_energy_pred": 105.25879043791792, - "activation_energy_ref": 109.76524359540781, - "activation_energy_abs_error": 4.5064531574898865, - "enthalpy_of_reaction_pred": 72.17681286981679, - "enthalpy_of_reaction_ref": 71.59277704497799, - "enthalpy_of_reaction_abs_error": 0.5840358248387929 - }, - "004165": { - "activation_energy_pred": 117.20568567267037, - "activation_energy_ref": 121.65467012257432, - "activation_energy_abs_error": 4.448984449903946, - "enthalpy_of_reaction_pred": 5.731356903386768, - "enthalpy_of_reaction_ref": 5.973105336568551, - "enthalpy_of_reaction_abs_error": 0.24174843318178318 - }, - "004959": { - "activation_energy_pred": 115.12257952897926, - "activation_energy_ref": 119.52868379009305, - "activation_energy_abs_error": 4.406104261113796, - "enthalpy_of_reaction_pred": 33.57741902928683, - "enthalpy_of_reaction_ref": 33.862493500550045, - "enthalpy_of_reaction_abs_error": 0.28507447126321495 - }, - "001417": { - "activation_energy_pred": 56.00740518167731, - "activation_energy_ref": 58.069978870858904, - "activation_energy_abs_error": 2.0625736891815905, - "enthalpy_of_reaction_pred": 4.706693881365936, - "enthalpy_of_reaction_ref": 5.937843384221196, - "enthalpy_of_reaction_abs_error": 1.23114950285526 - }, - "003724": { - "activation_energy_pred": 58.37201215556706, - "activation_energy_ref": 61.66079540463397, - "activation_energy_abs_error": 3.2887832490669098, - "enthalpy_of_reaction_pred": 33.89269995916402, - "enthalpy_of_reaction_ref": 19.358645168074872, - "enthalpy_of_reaction_abs_error": 14.534054791089147 - }, - "010333": { - "activation_energy_pred": 88.79662188631482, - "activation_energy_ref": 88.24308050354011, - "activation_energy_abs_error": 0.5535413827747107, - "enthalpy_of_reaction_pred": 11.372633541090181, - "enthalpy_of_reaction_ref": 9.951259295397904, - "enthalpy_of_reaction_abs_error": 1.4213742456922773 - }, - "007384": { - "activation_energy_pred": 75.4197024340101, - "activation_energy_ref": 77.46275013653212, - "activation_energy_abs_error": 2.043047702522017, - "enthalpy_of_reaction_pred": 68.95644337203703, - "enthalpy_of_reaction_ref": 57.21721203843481, - "enthalpy_of_reaction_abs_error": 11.73923133360222 - }, - "006256": { - "activation_energy_pred": 53.36129737755982, - "activation_energy_ref": 54.69615184224676, - "activation_energy_abs_error": 1.3348544646869414, - "enthalpy_of_reaction_pred": -6.744759892200818, - "enthalpy_of_reaction_ref": -5.19397046303493, - "enthalpy_of_reaction_abs_error": 1.5507894291658886 - }, - "004501": { - "activation_energy_pred": 81.0722391049203, - "activation_energy_ref": 88.09066008936497, - "activation_energy_abs_error": 7.018420984444674, - "enthalpy_of_reaction_pred": 23.91631053594756, - "enthalpy_of_reaction_ref": 24.38488473946927, - "enthalpy_of_reaction_abs_error": 0.46857420352171175 - }, - "001073": { - "activation_energy_pred": 162.7525200031523, - "activation_energy_ref": 165.102253144345, - "activation_energy_abs_error": 2.3497331411927007, - "enthalpy_of_reaction_pred": 53.77791860626894, - "enthalpy_of_reaction_ref": 51.02635408239439, - "enthalpy_of_reaction_abs_error": 2.751564523874549 - }, - "004733": { - "activation_energy_pred": 87.62557843257673, - "activation_energy_ref": 89.92808984033763, - "activation_energy_abs_error": 2.3025114077609032, - "enthalpy_of_reaction_pred": 68.64116244218894, - "enthalpy_of_reaction_ref": 69.4177878718474, - "enthalpy_of_reaction_abs_error": 0.776625429658452 - }, - "001241": { - "activation_energy_pred": 93.27811510351603, - "activation_energy_ref": 97.84944510509376, - "activation_energy_abs_error": 4.571330001577735, - "enthalpy_of_reaction_pred": 16.93508994637523, - "enthalpy_of_reaction_ref": 18.681135889462894, - "enthalpy_of_reaction_abs_error": 1.7460459430876654 - }, - "000393": { - "activation_energy_pred": 41.8873235375504, - "activation_energy_ref": 40.309227722289506, - "activation_energy_abs_error": 1.5780958152608946, - "enthalpy_of_reaction_pred": -4.909374479117105, - "enthalpy_of_reaction_ref": -5.14485441983561, - "enthalpy_of_reaction_abs_error": 0.23547994071850553 - }, - "003516": { - "activation_energy_pred": 57.122148469352396, - "activation_energy_ref": 57.468190530198626, - "activation_energy_abs_error": 0.34604206084623, - "enthalpy_of_reaction_pred": -17.745812337409006, - "enthalpy_of_reaction_ref": -18.54467893927358, - "enthalpy_of_reaction_abs_error": 0.7988666018645745 - }, - "006858": { - "activation_energy_pred": 124.10808602979523, - "activation_energy_ref": 123.18094510797528, - "activation_energy_abs_error": 0.9271409218199551, - "enthalpy_of_reaction_pred": 59.31785494511132, - "enthalpy_of_reaction_ref": 58.37785640565562, - "enthalpy_of_reaction_abs_error": 0.9399985394557007 - }, - "010101": { - "activation_energy_pred": 68.0556407153199, - "activation_energy_ref": 72.0971515714773, - "activation_energy_abs_error": 4.041510856157402, - "enthalpy_of_reaction_pred": 62.53822444289108, - "enthalpy_of_reaction_ref": 65.41550636288594, - "enthalpy_of_reaction_abs_error": 2.877281919994857 - }, - "009810": { - "activation_energy_pred": 71.97413227203651, - "activation_energy_ref": 72.96536097230273, - "activation_energy_abs_error": 0.9912287002662197, - "enthalpy_of_reaction_pred": 11.958155267988332, - "enthalpy_of_reaction_ref": 13.056496528472053, - "enthalpy_of_reaction_abs_error": 1.0983412604837213 - }, - "006064": { - "activation_energy_pred": 103.74994598788908, - "activation_energy_ref": 107.50830118602607, - "activation_energy_abs_error": 3.7583551981369965, - "enthalpy_of_reaction_pred": 41.583302640909096, - "enthalpy_of_reaction_ref": 41.259075914509594, - "enthalpy_of_reaction_abs_error": 0.3242267263995018 - }, - "008338": { - "activation_energy_pred": 92.78267364233034, - "activation_energy_ref": 96.36037320975447, - "activation_energy_abs_error": 3.5776995674241334, - "enthalpy_of_reaction_pred": 80.68939797583153, - "enthalpy_of_reaction_ref": 84.60015307489084, - "enthalpy_of_reaction_abs_error": 3.9107550990593154 - }, - "002602": { - "activation_energy_pred": 76.99610708326509, - "activation_energy_ref": 79.1832092392724, - "activation_energy_abs_error": 2.187102156007313, - "enthalpy_of_reaction_pred": 58.676033052193816, - "enthalpy_of_reaction_ref": 59.403666060141404, - "enthalpy_of_reaction_abs_error": 0.7276330079475883 - }, - "007370": { - "activation_energy_pred": 94.92207995202625, - "activation_energy_ref": 95.37948237609817, - "activation_energy_abs_error": 0.45740242407191545, - "enthalpy_of_reaction_pred": 82.98644475045148, - "enthalpy_of_reaction_ref": 79.57558060795418, - "enthalpy_of_reaction_abs_error": 3.410864142497303 - }, - "011215": { - "activation_energy_pred": 98.24378974869614, - "activation_energy_ref": 99.09410269669024, - "activation_energy_abs_error": 0.8503129479940981, - "enthalpy_of_reaction_pred": 20.369400075112935, - "enthalpy_of_reaction_ref": 19.800019941991195, - "enthalpy_of_reaction_abs_error": 0.5693801331217401 - }, - "005427": { - "activation_energy_pred": 82.96392468406702, - "activation_energy_ref": 83.51383613527287, - "activation_energy_abs_error": 0.5499114512058441, - "enthalpy_of_reaction_pred": 16.439648485189537, - "enthalpy_of_reaction_ref": 16.894590126757976, - "enthalpy_of_reaction_abs_error": 0.4549416415684391 - }, - "000969": { - "activation_energy_pred": 92.8614938747778, - "activation_energy_ref": 94.34637924196431, - "activation_energy_abs_error": 1.4848853671865072, - "enthalpy_of_reaction_pred": 30.829970926279202, - "enthalpy_of_reaction_ref": 30.40760329499608, - "enthalpy_of_reaction_abs_error": 0.42236763128312305 - }, - "001087": { - "activation_energy_pred": 79.49583445567987, - "activation_energy_ref": 81.26554111987934, - "activation_energy_abs_error": 1.7697066641994752, - "enthalpy_of_reaction_pred": 42.15756433457136, - "enthalpy_of_reaction_ref": 44.13137668202398, - "enthalpy_of_reaction_abs_error": 1.973812347452622 - }, - "000155": { - "activation_energy_pred": 59.13769441374461, - "activation_energy_ref": 59.71355551574379, - "activation_energy_abs_error": 0.5758611019991804, - "enthalpy_of_reaction_pred": 32.744176571810385, - "enthalpy_of_reaction_ref": 27.25557801598916, - "enthalpy_of_reaction_abs_error": 5.488598555821227 - }, - "005615": { - "activation_energy_pred": 85.08081092734938, - "activation_energy_ref": 84.97099390396033, - "activation_energy_abs_error": 0.10981702338904142, - "enthalpy_of_reaction_pred": 66.79451699589845, - "enthalpy_of_reaction_ref": 68.62817967735464, - "enthalpy_of_reaction_abs_error": 1.8336626814561896 - }, - "000367": { - "activation_energy_pred": 96.39714430240565, - "activation_energy_ref": 100.96623867773451, - "activation_energy_abs_error": 4.569094375328859, - "enthalpy_of_reaction_pred": 74.16983874782454, - "enthalpy_of_reaction_ref": 72.06594213790959, - "enthalpy_of_reaction_abs_error": 2.1038966099149548 - }, - "002430": { - "activation_energy_pred": 66.65939659738797, - "activation_energy_ref": 72.23428510237136, - "activation_energy_abs_error": 5.574888504983392, - "enthalpy_of_reaction_pred": -28.18386312216171, - "enthalpy_of_reaction_ref": -27.73284011814394, - "enthalpy_of_reaction_abs_error": 0.4510230040177703 - }, - "007142": { - "activation_energy_pred": 68.07816078173346, - "activation_energy_ref": 70.8903416476096, - "activation_energy_abs_error": 2.812180865876144, - "enthalpy_of_reaction_pred": 68.39344171158154, - "enthalpy_of_reaction_ref": 70.49923100823071, - "enthalpy_of_reaction_abs_error": 2.1057892966491636 - }, - "008936": { - "activation_energy_pred": 78.43739133400959, - "activation_energy_ref": 80.18417196683004, - "activation_energy_abs_error": 1.746780632820446, - "enthalpy_of_reaction_pred": 72.26689313547104, - "enthalpy_of_reaction_ref": 71.73127045159345, - "enthalpy_of_reaction_abs_error": 0.535622683877591 - }, - "011027": { - "activation_energy_pred": 65.18433224700857, - "activation_energy_ref": 68.7344119445479, - "activation_energy_abs_error": 3.5500796975393314, - "enthalpy_of_reaction_pred": 28.84820508150733, - "enthalpy_of_reaction_ref": 26.26399404471158, - "enthalpy_of_reaction_abs_error": 2.5842110367957503 - }, - "006090": { - "activation_energy_pred": 80.8920785736118, - "activation_energy_ref": 84.36144490283914, - "activation_energy_abs_error": 3.4693663292273413, - "enthalpy_of_reaction_pred": 48.60956336333766, - "enthalpy_of_reaction_ref": 51.424065932951635, - "enthalpy_of_reaction_abs_error": 2.8145025696139783 - }, - "005271": { - "activation_energy_pred": 80.98215883926605, - "activation_energy_ref": 81.7995108118921, - "activation_energy_abs_error": 0.8173519726260565, - "enthalpy_of_reaction_pred": 78.11085037098383, - "enthalpy_of_reaction_ref": 77.68447112562717, - "enthalpy_of_reaction_abs_error": 0.4263792453566566 - }, - "000703": { - "activation_energy_pred": 124.8062080887612, - "activation_energy_ref": 128.59249782166444, - "activation_energy_abs_error": 3.786289732903242, - "enthalpy_of_reaction_pred": 91.36390945798485, - "enthalpy_of_reaction_ref": 94.31482235642034, - "enthalpy_of_reaction_abs_error": 2.95091289843549 - }, - "002054": { - "activation_energy_pred": 49.24012522306293, - "activation_energy_ref": 52.99819623239455, - "activation_energy_abs_error": 3.7580710093316156, - "enthalpy_of_reaction_pred": 17.28415097584366, - "enthalpy_of_reaction_ref": 19.072989311767742, - "enthalpy_of_reaction_abs_error": 1.7888383359240834 - }, - "003186": { - "activation_energy_pred": 57.595069864124525, - "activation_energy_ref": 59.58449891000055, - "activation_energy_abs_error": 1.9894290458760224, - "enthalpy_of_reaction_pred": 30.627290328528034, - "enthalpy_of_reaction_ref": 32.09475714544533, - "enthalpy_of_reaction_abs_error": 1.4674668169172946 - }, - "011443": { - "activation_energy_pred": 45.87337529353681, - "activation_energy_ref": 46.23098534104065, - "activation_energy_abs_error": 0.3576100475038402, - "enthalpy_of_reaction_pred": -5.4948962059861515, - "enthalpy_of_reaction_ref": -6.964655234041857, - "enthalpy_of_reaction_abs_error": 1.4697590280557051 - }, - "002868": { - "activation_energy_pred": 57.865310661145486, - "activation_energy_ref": 62.01983911881689, - "activation_energy_abs_error": 4.154528457671404, - "enthalpy_of_reaction_pred": 18.601574861299014, - "enthalpy_of_reaction_ref": 19.80914198415121, - "enthalpy_of_reaction_abs_error": 1.207567122852197 - }, - "007526": { - "activation_energy_pred": 137.0909043198044, - "activation_energy_ref": 143.01798440536368, - "activation_energy_abs_error": 5.9270800855592825, - "enthalpy_of_reaction_pred": 89.6749044766184, - "enthalpy_of_reaction_ref": 92.96931947791018, - "enthalpy_of_reaction_abs_error": 3.2944150012917817 - }, - "010591": { - "activation_energy_pred": 88.21110015944578, - "activation_energy_ref": 89.57935497700237, - "activation_energy_abs_error": 1.3682548175565898, - "enthalpy_of_reaction_pred": -0.7656822582066525, - "enthalpy_of_reaction_ref": 1.1227752386766952, - "enthalpy_of_reaction_abs_error": 1.8884574968833476 - }, - "002266": { - "activation_energy_pred": 116.13598251779331, - "activation_energy_ref": 121.49039028186235, - "activation_energy_abs_error": 5.3544077640690375, - "enthalpy_of_reaction_pred": 60.781659262254834, - "enthalpy_of_reaction_ref": 57.20816222258145, - "enthalpy_of_reaction_abs_error": 3.5734970396733843 - }, - "011671": { - "activation_energy_pred": 74.47385964443674, - "activation_energy_ref": 82.40366492592148, - "activation_energy_abs_error": 7.929805281484732, - "enthalpy_of_reaction_pred": 13.309359253034927, - "enthalpy_of_reaction_ref": 12.757997498934856, - "enthalpy_of_reaction_abs_error": 0.5513617541000713 - }, - "007714": { - "activation_energy_pred": 70.510327954893, - "activation_energy_ref": 72.61615510034608, - "activation_energy_abs_error": 2.105827145453077, - "enthalpy_of_reaction_pred": 68.37092164516798, - "enthalpy_of_reaction_ref": 68.33875832502963, - "enthalpy_of_reaction_abs_error": 0.03216332013835199 - }, - "004191": { - "activation_energy_pred": 51.30071130031138, - "activation_energy_ref": 53.261912664049305, - "activation_energy_abs_error": 1.9612013637379277, - "enthalpy_of_reaction_pred": 27.654641561355675, - "enthalpy_of_reaction_ref": 28.758819890470477, - "enthalpy_of_reaction_abs_error": 1.1041783291148022 - }, - "005043": { - "activation_energy_pred": 81.18483943701722, - "activation_energy_ref": 86.9399475651444, - "activation_energy_abs_error": 5.755108128127176, - "enthalpy_of_reaction_pred": 64.14840919178096, - "enthalpy_of_reaction_ref": 64.27856798487483, - "enthalpy_of_reaction_abs_error": 0.13015879309386946 - }, - "000531": { - "activation_energy_pred": 77.04114721610676, - "activation_energy_ref": 75.93237130198395, - "activation_energy_abs_error": 1.1087759141228162, - "enthalpy_of_reaction_pred": 46.08731592449476, - "enthalpy_of_reaction_ref": 37.70745205224375, - "enthalpy_of_reaction_abs_error": 8.379863872251008 - }, - "010902": { - "activation_energy_pred": 92.57999304455006, - "activation_energy_ref": 93.2381330433418, - "activation_energy_abs_error": 0.6581399987917393, - "enthalpy_of_reaction_pred": 31.010131457616808, - "enthalpy_of_reaction_ref": 30.66113298921846, - "enthalpy_of_reaction_abs_error": 0.34899846839834936 - }, - "003529": { - "activation_energy_pred": 58.85619358354597, - "activation_energy_ref": 60.35928049945505, - "activation_energy_abs_error": 1.5030869159090798, - "enthalpy_of_reaction_pred": 28.31898352067219, - "enthalpy_of_reaction_ref": 29.022340162686305, - "enthalpy_of_reaction_abs_error": 0.7033566420141142 - }, - "009013": { - "activation_energy_pred": 67.53767918769154, - "activation_energy_ref": 70.56044806927093, - "activation_energy_abs_error": 3.0227688815793954, - "enthalpy_of_reaction_pred": 9.233227231394267, - "enthalpy_of_reaction_ref": 7.418656188441673, - "enthalpy_of_reaction_abs_error": 1.8145710429525934 - }, - "006867": { - "activation_energy_pred": 87.46793796765269, - "activation_energy_ref": 87.16503507978632, - "activation_energy_abs_error": 0.30290288786636665, - "enthalpy_of_reaction_pred": 76.32050509072724, - "enthalpy_of_reaction_ref": 69.99504442085163, - "enthalpy_of_reaction_abs_error": 6.325460669875611 - }, - "007189": { - "activation_energy_pred": 93.55961593374377, - "activation_energy_ref": 96.4500869809417, - "activation_energy_abs_error": 2.8904710471979342, - "enthalpy_of_reaction_pred": 22.55384651766508, - "enthalpy_of_reaction_ref": 23.110524301679106, - "enthalpy_of_reaction_abs_error": 0.5566777840140276 - }, - "001870": { - "activation_energy_pred": 125.86465121040237, - "activation_energy_ref": 130.39670402204501, - "activation_energy_abs_error": 4.532052811642643, - "enthalpy_of_reaction_pred": 12.262176164629636, - "enthalpy_of_reaction_ref": 11.655206302733859, - "enthalpy_of_reaction_abs_error": 0.6069698618957773 - }, - "009221": { - "activation_energy_pred": 108.50168000208214, - "activation_energy_ref": 111.19577657734044, - "activation_energy_abs_error": 2.6940965752582997, - "enthalpy_of_reaction_pred": 77.08618734893389, - "enthalpy_of_reaction_ref": 74.9329416428518, - "enthalpy_of_reaction_abs_error": 2.153245706082089 - }, - "006269": { - "activation_energy_pred": 82.26580262507196, - "activation_energy_ref": 83.19687389518367, - "activation_energy_abs_error": 0.9310712701117154, - "enthalpy_of_reaction_pred": 40.22083862259751, - "enthalpy_of_reaction_ref": 38.78744250428281, - "enthalpy_of_reaction_abs_error": 1.433396118314704 - }, - "005088": { - "activation_energy_pred": 100.3606759919785, - "activation_energy_ref": 101.69737805158366, - "activation_energy_abs_error": 1.3367020596051589, - "enthalpy_of_reaction_pred": 37.56347078527324, - "enthalpy_of_reaction_ref": 34.78533920799964, - "enthalpy_of_reaction_abs_error": 2.778131577273598 - }, - "004966": { - "activation_energy_pred": 57.22348876824253, - "activation_energy_ref": 57.529786481376505, - "activation_energy_abs_error": 0.30629771313397214, - "enthalpy_of_reaction_pred": 15.268605031451443, - "enthalpy_of_reaction_ref": 14.623627399181714, - "enthalpy_of_reaction_abs_error": 0.6449776322697289 - }, - "001428": { - "activation_energy_pred": 71.86153193995415, - "activation_energy_ref": 73.9776076375565, - "activation_energy_abs_error": 2.116075697602355, - "enthalpy_of_reaction_pred": 56.773087439869414, - "enthalpy_of_reaction_ref": 58.90410961396992, - "enthalpy_of_reaction_abs_error": 2.131022174100508 - }, - "009645": { - "activation_energy_pred": 108.79444086551666, - "activation_energy_ref": 110.8151329838438, - "activation_energy_abs_error": 2.0206921183271334, - "enthalpy_of_reaction_pred": 6.7560199254076, - "enthalpy_of_reaction_ref": 5.174372401670553, - "enthalpy_of_reaction_abs_error": 1.5816475237370469 - }, - "008797": { - "activation_energy_pred": 103.90758645281312, - "activation_energy_ref": 106.32708894144162, - "activation_energy_abs_error": 2.4195024886284955, - "enthalpy_of_reaction_pred": 30.694850527797826, - "enthalpy_of_reaction_ref": 32.482041169452714, - "enthalpy_of_reaction_abs_error": 1.7871906416548882 - }, - "010768": { - "activation_energy_pred": 80.23899664747296, - "activation_energy_ref": 78.10625869402429, - "activation_energy_abs_error": 2.132737953448668, - "enthalpy_of_reaction_pred": 19.502377518016146, - "enthalpy_of_reaction_ref": 20.331100643321406, - "enthalpy_of_reaction_abs_error": 0.8287231253052596 - }, - "009477": { - "activation_energy_pred": 54.701241329399636, - "activation_energy_ref": 55.61708640694269, - "activation_energy_abs_error": 0.9158450775430538, - "enthalpy_of_reaction_pred": -16.95761001278879, - "enthalpy_of_reaction_ref": -18.102256099053193, - "enthalpy_of_reaction_abs_error": 1.1446460862644017 - }, - "011488": { - "activation_energy_pred": 86.27437444747193, - "activation_energy_ref": 86.1482226557564, - "activation_energy_abs_error": 0.12615179171552882, - "enthalpy_of_reaction_pred": 27.76724189342349, - "enthalpy_of_reaction_ref": 27.980415375204757, - "enthalpy_of_reaction_abs_error": 0.2131734817812685 - }, - "003971": { - "activation_energy_pred": 58.000431059655966, - "activation_energy_ref": 59.82363579646335, - "activation_energy_abs_error": 1.8232047368073836, - "enthalpy_of_reaction_pred": 31.933454180776607, - "enthalpy_of_reaction_ref": 33.85112020550878, - "enthalpy_of_reaction_abs_error": 1.9176660247321706 - }, - "004368": { - "activation_energy_pred": 89.1794630154327, - "activation_energy_ref": 90.04782178119058, - "activation_energy_abs_error": 0.8683587657578755, - "enthalpy_of_reaction_pred": 88.16606002661865, - "enthalpy_of_reaction_ref": 89.55274267768255, - "enthalpy_of_reaction_abs_error": 1.386682651063893 - }, - "004992": { - "activation_energy_pred": 87.24273730348796, - "activation_energy_ref": 87.53504872586927, - "activation_energy_abs_error": 0.29231142238131724, - "enthalpy_of_reaction_pred": 18.151173532940447, - "enthalpy_of_reaction_ref": 17.347831543680513, - "enthalpy_of_reaction_abs_error": 0.803341989259934 - }, - "005840": { - "activation_energy_pred": 67.17735812501633, - "activation_energy_ref": 67.47457452287199, - "activation_energy_abs_error": 0.29721639785566367, - "enthalpy_of_reaction_pred": 6.2830985306354705, - "enthalpy_of_reaction_ref": 6.754358493810287, - "enthalpy_of_reaction_abs_error": 0.4712599631748162 - }, - "002259": { - "activation_energy_pred": 56.54788677569013, - "activation_energy_ref": 60.76288755025598, - "activation_energy_abs_error": 4.215000774565851, - "enthalpy_of_reaction_pred": 2.465947272750782, - "enthalpy_of_reaction_ref": 4.330252649378963, - "enthalpy_of_reaction_abs_error": 1.864305376628181 - }, - "008763": { - "activation_energy_pred": 88.81914195275749, - "activation_energy_ref": 92.31151713358122, - "activation_energy_abs_error": 3.4923751808237284, - "enthalpy_of_reaction_pred": 18.331334064307157, - "enthalpy_of_reaction_ref": 19.09277957933955, - "enthalpy_of_reaction_abs_error": 0.761445515032392 - }, - "009483": { - "activation_energy_pred": 64.51999028769205, - "activation_energy_ref": 63.26644443703117, - "activation_energy_abs_error": 1.2535458506608848, - "enthalpy_of_reaction_pred": 25.402634919562843, - "enthalpy_of_reaction_ref": 25.999099213047884, - "enthalpy_of_reaction_abs_error": 0.5964642934850417 - }, - "008551": { - "activation_energy_pred": 91.25130912588793, - "activation_energy_ref": 93.16955912433332, - "activation_energy_abs_error": 1.9182499984453898, - "enthalpy_of_reaction_pred": 109.15476192825008, - "enthalpy_of_reaction_ref": 80.16870235285023, - "enthalpy_of_reaction_abs_error": 28.98605957539985 - }, - "002857": { - "activation_energy_pred": 112.42017155882786, - "activation_energy_ref": 110.82445758604445, - "activation_energy_abs_error": 1.5957139727834146, - "enthalpy_of_reaction_pred": 25.503975218423875, - "enthalpy_of_reaction_ref": 25.603765309555456, - "enthalpy_of_reaction_abs_error": 0.099790091131581 - }, - "007519": { - "activation_energy_pred": 105.8893522976141, - "activation_energy_ref": 107.68179801109363, - "activation_energy_abs_error": 1.7924457134795375, - "enthalpy_of_reaction_pred": 30.503429963224335, - "enthalpy_of_reaction_ref": 31.888417793466942, - "enthalpy_of_reaction_abs_error": 1.3849878302426077 - }, - "003985": { - "activation_energy_pred": 100.70973702147603, - "activation_energy_ref": 101.83156636692001, - "activation_energy_abs_error": 1.1218293454439845, - "enthalpy_of_reaction_pred": 29.568847206886858, - "enthalpy_of_reaction_ref": 30.444143735134276, - "enthalpy_of_reaction_abs_error": 0.8752965282474179 - }, - "007941": { - "activation_energy_pred": 145.54718925975612, - "activation_energy_ref": 158.50563220336335, - "activation_energy_abs_error": 12.958442943607224, - "enthalpy_of_reaction_pred": 159.2619097083516, - "enthalpy_of_reaction_ref": 104.50834108807612, - "enthalpy_of_reaction_abs_error": 54.75356862027547 - }, - "008135": { - "activation_energy_pred": 112.26253109390382, - "activation_energy_ref": 116.3408849502448, - "activation_energy_abs_error": 4.078353856340982, - "enthalpy_of_reaction_pred": 38.84711457110825, - "enthalpy_of_reaction_ref": 37.34900497409399, - "enthalpy_of_reaction_abs_error": 1.4981095970142633 - }, - "011824": { - "activation_energy_pred": 72.4695737332222, - "activation_energy_ref": 74.1031468018191, - "activation_energy_abs_error": 1.6335730685968883, - "enthalpy_of_reaction_pred": 12.386036529904231, - "enthalpy_of_reaction_ref": 13.32545504855807, - "enthalpy_of_reaction_abs_error": 0.939418518653838 - }, - "006893": { - "activation_energy_pred": 119.10863128499477, - "activation_energy_ref": 121.64385317749111, - "activation_energy_abs_error": 2.535221892496338, - "enthalpy_of_reaction_pred": 71.32105034592678, - "enthalpy_of_reaction_ref": 73.1832208331034, - "enthalpy_of_reaction_abs_error": 1.862170487176627 - }, - "008909": { - "activation_energy_pred": 96.83628559755743, - "activation_energy_ref": 96.50117741996655, - "activation_energy_abs_error": 0.3351081775908824, - "enthalpy_of_reaction_pred": 73.50549678847892, - "enthalpy_of_reaction_ref": 75.72865707310848, - "enthalpy_of_reaction_abs_error": 2.2231602846295573 - }, - "011018": { - "activation_energy_pred": 142.82226122319116, - "activation_energy_ref": 146.96075298072537, - "activation_energy_abs_error": 4.1384917575342115, - "enthalpy_of_reaction_pred": 117.82498749918886, - "enthalpy_of_reaction_ref": 120.3048666708637, - "enthalpy_of_reaction_abs_error": 2.4798791716748383 - }, - "000358": { - "activation_energy_pred": 49.76934678386897, - "activation_energy_ref": 50.898922537919134, - "activation_energy_abs_error": 1.1295757540501654, - "enthalpy_of_reaction_pred": -4.019831855635857, - "enthalpy_of_reaction_ref": -4.644090708170552, - "enthalpy_of_reaction_abs_error": 0.6242588525346946 - }, - "001884": { - "activation_energy_pred": 79.24811372507247, - "activation_energy_ref": 84.65966607123846, - "activation_energy_abs_error": 5.4115523461659905, - "enthalpy_of_reaction_pred": 14.17638181016082, - "enthalpy_of_reaction_ref": 15.376744538662024, - "enthalpy_of_reaction_abs_error": 1.2003627285012044 - }, - "005418": { - "activation_energy_pred": 78.68511206461699, - "activation_energy_ref": 80.34700357852853, - "activation_energy_abs_error": 1.6618915139115416, - "enthalpy_of_reaction_pred": 44.09429004651611, - "enthalpy_of_reaction_ref": 45.40897939831484, - "enthalpy_of_reaction_abs_error": 1.3146893517987337 - }, - "000956": { - "activation_energy_pred": 115.92204188683536, - "activation_energy_ref": 115.73155971904634, - "activation_energy_abs_error": 0.19048216778901406, - "enthalpy_of_reaction_pred": 38.09269234610838, - "enthalpy_of_reaction_ref": 38.53483989255619, - "enthalpy_of_reaction_abs_error": 0.4421475464478135 - }, - "008307": { - "activation_energy_pred": 89.74246467585908, - "activation_energy_ref": 93.41146213520551, - "activation_energy_abs_error": 3.6689974593464285, - "enthalpy_of_reaction_pred": 79.2931538578996, - "enthalpy_of_reaction_ref": 86.27955034375191, - "enthalpy_of_reaction_abs_error": 6.98639648585231 - }, - "004537": { - "activation_energy_pred": 84.21378837025259, - "activation_energy_ref": 85.72468923061388, - "activation_energy_abs_error": 1.5109008603612892, - "enthalpy_of_reaction_pred": 69.06904370410484, - "enthalpy_of_reaction_ref": 64.46247676058556, - "enthalpy_of_reaction_abs_error": 4.606566943519283 - }, - "001879": { - "activation_energy_pred": 101.56549954533693, - "activation_energy_ref": 131.14644710585708, - "activation_energy_abs_error": 29.580947560520144, - "enthalpy_of_reaction_pred": 72.49209379963577, - "enthalpy_of_reaction_ref": 73.64196990037453, - "enthalpy_of_reaction_abs_error": 1.1498761007387657 - }, - "000197": { - "activation_energy_pred": 66.61435646456084, - "activation_energy_ref": 70.14386060889228, - "activation_energy_abs_error": 3.5295041443314403, - "enthalpy_of_reaction_pred": -0.1801605313376058, - "enthalpy_of_reaction_ref": -1.951567005860852, - "enthalpy_of_reaction_abs_error": 1.7714064745232463 - }, - "001045": { - "activation_energy_pred": 109.40248265879927, - "activation_energy_ref": 112.65735075750854, - "activation_energy_abs_error": 3.2548680987092666, - "enthalpy_of_reaction_pred": 73.84329778474057, - "enthalpy_of_reaction_ref": 74.40954793235869, - "enthalpy_of_reaction_abs_error": 0.5662501476181205 - }, - "009228": { - "activation_energy_pred": 77.53658867729246, - "activation_energy_ref": 77.17241651093354, - "activation_energy_abs_error": 0.36417216635891236, - "enthalpy_of_reaction_pred": 36.032106268859934, - "enthalpy_of_reaction_ref": 29.66224292543484, - "enthalpy_of_reaction_abs_error": 6.369863343425095 - }, - "003712": { - "activation_energy_pred": 111.24912810508977, - "activation_energy_ref": 112.33039530392853, - "activation_energy_abs_error": 1.0812671988387592, - "enthalpy_of_reaction_pred": 71.34357041234034, - "enthalpy_of_reaction_ref": 71.2469415262749, - "enthalpy_of_reaction_abs_error": 0.09662888606544584 - }, - "006260": { - "activation_energy_pred": 117.59978683499503, - "activation_energy_ref": 122.5202260997612, - "activation_energy_abs_error": 4.920439264766173, - "enthalpy_of_reaction_pred": 68.79880290711299, - "enthalpy_of_reaction_ref": 70.33741596189793, - "enthalpy_of_reaction_abs_error": 1.5386130547849461 - }, - "010305": { - "activation_energy_pred": 101.7118799770542, - "activation_energy_ref": 103.41344232924166, - "activation_energy_abs_error": 1.7015623521874659, - "enthalpy_of_reaction_pred": 102.41000203602016, - "enthalpy_of_reaction_ref": 101.83393659559079, - "enthalpy_of_reaction_abs_error": 0.5760654404293746 - }, - "003520": { - "activation_energy_pred": 92.06203151695081, - "activation_energy_ref": 92.46806298312731, - "activation_energy_abs_error": 0.40603146617650054, - "enthalpy_of_reaction_pred": 76.11782449297607, - "enthalpy_of_reaction_ref": 71.84824775141897, - "enthalpy_of_reaction_abs_error": 4.269576741557103 - }, - "009826": { - "activation_energy_pred": 87.46793796765269, - "activation_energy_ref": 88.9812029908353, - "activation_energy_abs_error": 1.513265023182612, - "enthalpy_of_reaction_pred": 69.45188483322272, - "enthalpy_of_reaction_ref": 70.60896954732016, - "enthalpy_of_reaction_abs_error": 1.1570847140974365 - }, - "006052": { - "activation_energy_pred": 83.61700661017676, - "activation_energy_ref": 84.73537652974483, - "activation_energy_abs_error": 1.1183699195680674, - "enthalpy_of_reaction_pred": 2.1168862433114555, - "enthalpy_of_reaction_ref": 2.49711198816658, - "enthalpy_of_reaction_abs_error": 0.3802257448551245 - }, - "007180": { - "activation_energy_pred": 71.69263144183788, - "activation_energy_ref": 72.61321496753953, - "activation_energy_abs_error": 0.9205835257016588, - "enthalpy_of_reaction_pred": 45.33289369952399, - "enthalpy_of_reaction_ref": 47.25476569274906, - "enthalpy_of_reaction_abs_error": 1.9218719932250679 - }, - "010137": { - "activation_energy_pred": 97.98480898488197, - "activation_energy_ref": 101.87170318915742, - "activation_energy_abs_error": 3.8868942042754497, - "enthalpy_of_reaction_pred": 28.397803753148764, - "enthalpy_of_reaction_ref": 31.018004014651524, - "enthalpy_of_reaction_abs_error": 2.6202002615027595 - }, - "004705": { - "activation_energy_pred": 68.61864237574628, - "activation_energy_ref": 70.6103424752364, - "activation_energy_abs_error": 1.9917000994901173, - "enthalpy_of_reaction_pred": 10.314190419449005, - "enthalpy_of_reaction_ref": 11.765293046773877, - "enthalpy_of_reaction_abs_error": 1.4511026273248717 - }, - "001277": { - "activation_energy_pred": 75.4872626332508, - "activation_energy_ref": 78.37307815992972, - "activation_energy_abs_error": 2.8858155266789254, - "enthalpy_of_reaction_pred": 3.580690560484072, - "enthalpy_of_reaction_ref": 3.977482335467357, - "enthalpy_of_reaction_abs_error": 0.396791774983285 - }, - "003144": { - "activation_energy_pred": 111.37298847039347, - "activation_energy_ref": 110.20958015124779, - "activation_energy_abs_error": 1.1634083191456739, - "enthalpy_of_reaction_pred": 78.35857110156212, - "enthalpy_of_reaction_ref": 79.96733714276343, - "enthalpy_of_reaction_abs_error": 1.6087660412013065 - }, - "002096": { - "activation_energy_pred": 89.58482421093504, - "activation_energy_ref": 91.24163723934907, - "activation_energy_abs_error": 1.6568130284140352, - "enthalpy_of_reaction_pred": 80.35159697954077, - "enthalpy_of_reaction_ref": 78.78709239224554, - "enthalpy_of_reaction_abs_error": 1.5645045872952323 - }, - "003978": { - "activation_energy_pred": 88.21110015947488, - "activation_energy_ref": 85.14768820343306, - "activation_energy_abs_error": 3.0634119560418185, - "enthalpy_of_reaction_pred": 33.82513975989423, - "enthalpy_of_reaction_ref": 35.64962203122559, - "enthalpy_of_reaction_abs_error": 1.8244822713313624 - }, - "010553": { - "activation_energy_pred": 72.24437306905747, - "activation_energy_ref": 72.33524873753777, - "activation_energy_abs_error": 0.09087566848029383, - "enthalpy_of_reaction_pred": 8.625185438111657, - "enthalpy_of_reaction_ref": 9.177516798867146, - "enthalpy_of_reaction_abs_error": 0.5523313607554883 - }, - "011481": { - "activation_energy_pred": 113.47861468049814, - "activation_energy_ref": 117.54941676004091, - "activation_energy_abs_error": 4.070802079542773, - "enthalpy_of_reaction_pred": 68.28084137951373, - "enthalpy_of_reaction_ref": 67.93638897384517, - "enthalpy_of_reaction_abs_error": 0.3444524056685623 - }, - "006436": { - "activation_energy_pred": 100.94619771884754, - "activation_energy_ref": 104.84309240535367, - "activation_energy_abs_error": 3.89689468650613, - "enthalpy_of_reaction_pred": -7.319021585863084, - "enthalpy_of_reaction_ref": -7.196925661090063, - "enthalpy_of_reaction_abs_error": 0.12209592477302067 - }, - "004361": { - "activation_energy_pred": 88.34622055795626, - "activation_energy_ref": 93.9015313287382, - "activation_energy_abs_error": 5.555310770781944, - "enthalpy_of_reaction_pred": -8.354944641090697, - "enthalpy_of_reaction_ref": -8.598104064643849, - "enthalpy_of_reaction_abs_error": 0.243159423553152 - }, - "001613": { - "activation_energy_pred": 110.5510060461238, - "activation_energy_ref": 114.23183145816438, - "activation_energy_abs_error": 3.6808254120405763, - "enthalpy_of_reaction_pred": 70.71300855261507, - "enthalpy_of_reaction_ref": 70.11996962979902, - "enthalpy_of_reaction_abs_error": 0.5930389228160493 - }, - "005081": { - "activation_energy_pred": 91.31886932512862, - "activation_energy_ref": 95.79245713897399, - "activation_energy_abs_error": 4.47358781384537, - "enthalpy_of_reaction_pred": 7.409101851517335, - "enthalpy_of_reaction_ref": 8.395630170911318, - "enthalpy_of_reaction_abs_error": 0.9865283193939831 - }, - "004153": { - "activation_energy_pred": 65.19559228021535, - "activation_energy_ref": 66.65112681436585, - "activation_energy_abs_error": 1.4555345341505017, - "enthalpy_of_reaction_pred": -1.812865346641047, - "enthalpy_of_reaction_ref": -1.9493549095350318, - "enthalpy_of_reaction_abs_error": 0.13648956289398484 - }, - "001421": { - "activation_energy_pred": 62.79720520670526, - "activation_energy_ref": 64.9362293278682, - "activation_energy_abs_error": 2.1390241211629473, - "enthalpy_of_reaction_pred": 46.751657883869484, - "enthalpy_of_reaction_ref": 44.68932821651106, - "enthalpy_of_reaction_abs_error": 2.0623296673584264 - }, - "003376": { - "activation_energy_pred": 69.32802446791902, - "activation_energy_ref": 72.44016913350788, - "activation_energy_abs_error": 3.1121446655888576, - "enthalpy_of_reaction_pred": -8.017143644829048, - "enthalpy_of_reaction_ref": -7.139677722909255, - "enthalpy_of_reaction_abs_error": 0.8774659219197929 - }, - "010761": { - "activation_energy_pred": 115.03249926332501, - "activation_energy_ref": 117.98222615543636, - "activation_energy_abs_error": 2.9497268921113573, - "enthalpy_of_reaction_pred": 64.76771101827035, - "enthalpy_of_reaction_ref": 65.85816439363407, - "enthalpy_of_reaction_abs_error": 1.0904533753637224 - }, - "006604": { - "activation_energy_pred": 71.95161220562295, - "activation_energy_ref": 73.41671515456983, - "activation_energy_abs_error": 1.4651029489468783, - "enthalpy_of_reaction_pred": 17.70077220458188, - "enthalpy_of_reaction_ref": 19.046241721429396, - "enthalpy_of_reaction_abs_error": 1.3454695168475155 - }, - "008558": { - "activation_energy_pred": 81.63524076537578, - "activation_energy_ref": 83.38518521437072, - "activation_energy_abs_error": 1.7499444489949383, - "enthalpy_of_reaction_pred": 35.76186547183897, - "enthalpy_of_reaction_ref": 34.36018511414295, - "enthalpy_of_reaction_abs_error": 1.4016803576960228 - }, - "002062": { - "activation_energy_pred": 71.47869081082172, - "activation_energy_ref": 72.36679552015266, - "activation_energy_abs_error": 0.8881047093309462, - "enthalpy_of_reaction_pred": 29.580107240064535, - "enthalpy_of_reaction_ref": 30.346946474397555, - "enthalpy_of_reaction_abs_error": 0.7668392343330197 - }, - "007510": { - "activation_energy_pred": 50.084627713717055, - "activation_energy_ref": 52.395286344049964, - "activation_energy_abs_error": 2.3106586303329095, - "enthalpy_of_reaction_pred": 14.480402706802124, - "enthalpy_of_reaction_ref": 15.744541256601224, - "enthalpy_of_reaction_abs_error": 1.2641385497990996 - }, - "011475": { - "activation_energy_pred": 89.71994460944552, - "activation_energy_ref": 91.92184148286469, - "activation_energy_abs_error": 2.201896873419173, - "enthalpy_of_reaction_pred": 14.863243835890898, - "enthalpy_of_reaction_ref": 15.202045468206052, - "enthalpy_of_reaction_abs_error": 0.33880163231515326 - }, - "005247": { - "activation_energy_pred": 155.3321581183991, - "activation_energy_ref": 158.5238223845663, - "activation_energy_abs_error": 3.1916642661672086, - "enthalpy_of_reaction_pred": 130.7627656563127, - "enthalpy_of_reaction_ref": 127.98614711075788, - "enthalpy_of_reaction_abs_error": 2.776618545554811 - }, - "004395": { - "activation_energy_pred": 118.84965052118059, - "activation_energy_ref": 122.69435871741734, - "activation_energy_abs_error": 3.844708196236752, - "enthalpy_of_reaction_pred": 59.98219690445694, - "enthalpy_of_reaction_ref": 54.10509623493999, - "enthalpy_of_reaction_abs_error": 5.877100669516949 - }, - "000735": { - "activation_energy_pred": 116.84536460996605, - "activation_energy_ref": 118.459695523954, - "activation_energy_abs_error": 1.614330913987942, - "enthalpy_of_reaction_pred": 21.731864093395416, - "enthalpy_of_reaction_ref": 22.39496648948989, - "enthalpy_of_reaction_abs_error": 0.6631023960944731 - }, - "005075": { - "activation_energy_pred": 72.36823343436117, - "activation_energy_ref": 74.71015909593552, - "activation_energy_abs_error": 2.3419256615743507, - "enthalpy_of_reaction_pred": 9.154406998917693, - "enthalpy_of_reaction_ref": 10.43454900229699, - "enthalpy_of_reaction_abs_error": 1.2801420033792965 - }, - "005849": { - "activation_energy_pred": 61.986482815642375, - "activation_energy_ref": 61.432412586931605, - "activation_energy_abs_error": 0.5540702287107706, - "enthalpy_of_reaction_pred": 37.91253181477077, - "enthalpy_of_reaction_ref": 38.676258873718325, - "enthalpy_of_reaction_abs_error": 0.763727058947552 - }, - "000507": { - "activation_energy_pred": 74.04597838249174, - "activation_energy_ref": 74.93748079519719, - "activation_energy_abs_error": 0.8915024127054494, - "enthalpy_of_reaction_pred": 46.661577618157025, - "enthalpy_of_reaction_ref": 47.397967804805376, - "enthalpy_of_reaction_abs_error": 0.7363901866483502 - }, - "003382": { - "activation_energy_pred": 85.11459102696972, - "activation_energy_ref": 90.11352032644209, - "activation_energy_abs_error": 4.9989292994723655, - "enthalpy_of_reaction_pred": 10.584431216469966, - "enthalpy_of_reaction_ref": 10.271661354054231, - "enthalpy_of_reaction_abs_error": 0.3127698624157347 - }, - "002250": { - "activation_energy_pred": 108.2201791718835, - "activation_energy_ref": 106.46558529738104, - "activation_energy_abs_error": 1.7545938745024614, - "enthalpy_of_reaction_pred": 24.501832262816606, - "enthalpy_of_reaction_ref": 24.736414592684014, - "enthalpy_of_reaction_abs_error": 0.23458232986740768 - }, - "010795": { - "activation_energy_pred": 94.11135756099247, - "activation_energy_ref": 99.64641612151172, - "activation_energy_abs_error": 5.535058560519246, - "enthalpy_of_reaction_pred": -7.296501519449521, - "enthalpy_of_reaction_ref": -6.1668825768865645, - "enthalpy_of_reaction_abs_error": 1.1296189425629564 - }, - "007722": { - "activation_energy_pred": 102.19606140506221, - "activation_energy_ref": 104.50320944128907, - "activation_energy_abs_error": 2.307148036226863, - "enthalpy_of_reaction_pred": 0.6530819261388388, - "enthalpy_of_reaction_ref": 0.8749575119873043, - "enthalpy_of_reaction_abs_error": 0.22187558584846556 - }, - "011647": { - "activation_energy_pred": 101.54297947892337, - "activation_energy_ref": 102.52483905950794, - "activation_energy_abs_error": 0.9818595805845689, - "enthalpy_of_reaction_pred": 5.945297534373822, - "enthalpy_of_reaction_ref": 4.5448482687352225, - "enthalpy_of_reaction_abs_error": 1.4004492656385992 - }, - "005411": { - "activation_energy_pred": 108.07379874016624, - "activation_energy_ref": 107.85980838615797, - "activation_energy_abs_error": 0.21399035400827415, - "enthalpy_of_reaction_pred": 81.5676805661351, - "enthalpy_of_reaction_ref": 81.60211108502699, - "enthalpy_of_reaction_abs_error": 0.03443051889189519 - }, - "000163": { - "activation_energy_pred": 97.35424712515669, - "activation_energy_ref": 96.44337438687216, - "activation_energy_abs_error": 0.9108727382845245, - "enthalpy_of_reaction_pred": 79.40575418999651, - "enthalpy_of_reaction_ref": 74.01628989289748, - "enthalpy_of_reaction_abs_error": 5.389464297099039 - }, - "002634": { - "activation_energy_pred": 80.73443810865865, - "activation_energy_ref": 81.69075307008461, - "activation_energy_abs_error": 0.9563149614259601, - "enthalpy_of_reaction_pred": 8.197304176166654, - "enthalpy_of_reaction_ref": 9.415267516917083, - "enthalpy_of_reaction_abs_error": 1.2179633407504298 - }, - "006294": { - "activation_energy_pred": 69.69960556383012, - "activation_energy_ref": 71.28557433385868, - "activation_energy_abs_error": 1.5859687700285576, - "enthalpy_of_reaction_pred": 14.40158247432555, - "enthalpy_of_reaction_ref": 14.572638930490939, - "enthalpy_of_reaction_abs_error": 0.17105645616538823 - }, - "011223": { - "activation_energy_pred": 125.07644888578216, - "activation_energy_ref": 131.52656810946064, - "activation_energy_abs_error": 6.450119223678485, - "enthalpy_of_reaction_pred": 40.71628008381231, - "enthalpy_of_reaction_ref": 40.321752685442334, - "enthalpy_of_reaction_abs_error": 0.3945273983699735 - }, - "007346": { - "activation_energy_pred": 56.41276637717965, - "activation_energy_ref": 56.801717825001106, - "activation_energy_abs_error": 0.3889514478214551, - "enthalpy_of_reaction_pred": 11.777994736650726, - "enthalpy_of_reaction_ref": 11.081152310973266, - "enthalpy_of_reaction_abs_error": 0.6968424256774597 - }, - "002406": { - "activation_energy_pred": 57.31356903392589, - "activation_energy_ref": 59.01586189359659, - "activation_energy_abs_error": 1.702292859670706, - "enthalpy_of_reaction_pred": 7.825723080284661, - "enthalpy_of_reaction_ref": 5.9894540286040865, - "enthalpy_of_reaction_abs_error": 1.8362690516805742 - }, - "007948": { - "activation_energy_pred": 86.43201491242507, - "activation_energy_ref": 82.8732589254214, - "activation_energy_abs_error": 3.5587559870036785, - "enthalpy_of_reaction_pred": 84.38268886838341, - "enthalpy_of_reaction_ref": 78.29543854907388, - "enthalpy_of_reaction_abs_error": 6.087250319309533 - }, - "011011": { - "activation_energy_pred": 92.48991277889581, - "activation_energy_ref": 94.80999263707781, - "activation_energy_abs_error": 2.320079858181998, - "enthalpy_of_reaction_pred": 23.510949340445222, - "enthalpy_of_reaction_ref": 22.824032728298334, - "enthalpy_of_reaction_abs_error": 0.6869166121468879 - }, - "007174": { - "activation_energy_pred": 91.11618872737745, - "activation_energy_ref": 90.24115204651025, - "activation_energy_abs_error": 0.875036680867197, - "enthalpy_of_reaction_pred": 34.816022682294715, - "enthalpy_of_reaction_ref": 30.78635337873129, - "enthalpy_of_reaction_abs_error": 4.0296693035634235 - }, - "008900": { - "activation_energy_pred": 60.781659262254834, - "activation_energy_ref": 63.10487217409536, - "activation_energy_abs_error": 2.3232129118405282, - "enthalpy_of_reaction_pred": -0.4504013283876702, - "enthalpy_of_reaction_ref": -0.28538797254441306, - "enthalpy_of_reaction_abs_error": 0.16501335584325716 - }, - "005623": { - "activation_energy_pred": 97.93976885202574, - "activation_energy_ref": 100.78684759361204, - "activation_energy_abs_error": 2.8470787415863015, - "enthalpy_of_reaction_pred": 81.27491970267147, - "enthalpy_of_reaction_ref": 80.62852151202969, - "enthalpy_of_reaction_abs_error": 0.6463981906417757 - }, - "000351": { - "activation_energy_pred": 57.39238926637336, - "activation_energy_ref": 59.683678786765086, - "activation_energy_abs_error": 2.2912895203917287, - "enthalpy_of_reaction_pred": 48.56452323051053, - "enthalpy_of_reaction_ref": 46.736064246913884, - "enthalpy_of_reaction_abs_error": 1.8284589835966472 - }, - "001283": { - "activation_energy_pred": 122.89200244323001, - "activation_energy_ref": 122.80241502908757, - "activation_energy_abs_error": 0.08958741414244287, - "enthalpy_of_reaction_pred": 31.0776916568866, - "enthalpy_of_reaction_ref": 31.41856300109066, - "enthalpy_of_reaction_abs_error": 0.34087134420406073 - }, - "003349": { - "activation_energy_pred": 102.19606140506221, - "activation_energy_ref": 108.6097561007773, - "activation_energy_abs_error": 6.413694695715094, - "enthalpy_of_reaction_pred": 92.3097522475291, - "enthalpy_of_reaction_ref": 95.64652536076028, - "enthalpy_of_reaction_abs_error": 3.3367731132311746 - }, - "009673": { - "activation_energy_pred": 74.54141984370654, - "activation_energy_ref": 75.86163379315985, - "activation_energy_abs_error": 1.3202139494533185, - "enthalpy_of_reaction_pred": 69.92480622799485, - "enthalpy_of_reaction_ref": 65.81357614486478, - "enthalpy_of_reaction_abs_error": 4.111230083130067 - }, - "005882": { - "activation_energy_pred": 90.48562686765217, - "activation_energy_ref": 93.01302067938377, - "activation_energy_abs_error": 2.5273938117315993, - "enthalpy_of_reaction_pred": 53.72161844020593, - "enthalpy_of_reaction_ref": 53.7816254668287, - "enthalpy_of_reaction_abs_error": 0.060007026622770354 - }, - "004950": { - "activation_energy_pred": 109.80784385433071, - "activation_energy_ref": 111.7607405926974, - "activation_energy_abs_error": 1.9528967383666895, - "enthalpy_of_reaction_pred": 18.635354960919358, - "enthalpy_of_reaction_ref": 17.850034511036938, - "enthalpy_of_reaction_abs_error": 0.7853204498824198 - }, - "008593": { - "activation_energy_pred": 106.08077286215848, - "activation_energy_ref": 107.70023649785435, - "activation_energy_abs_error": 1.6194636356958654, - "enthalpy_of_reaction_pred": 58.83367351713241, - "enthalpy_of_reaction_ref": 59.75944195612101, - "enthalpy_of_reaction_abs_error": 0.9257684389885981 - }, - "009441": { - "activation_energy_pred": 79.51835452209343, - "activation_energy_ref": 77.76479854769423, - "activation_energy_abs_error": 1.7535559743992053, - "enthalpy_of_reaction_pred": 33.62245916214306, - "enthalpy_of_reaction_ref": 28.693582627398428, - "enthalpy_of_reaction_abs_error": 4.9288765347446315 - }, - "003947": { - "activation_energy_pred": 56.95324797122157, - "activation_energy_ref": 59.922060904849786, - "activation_energy_abs_error": 2.9688129336282145, - "enthalpy_of_reaction_pred": 48.48570299803396, - "enthalpy_of_reaction_ref": 49.57716304823407, - "enthalpy_of_reaction_abs_error": 1.0914600502001122 - }, - "002895": { - "activation_energy_pred": 81.34247990197036, - "activation_energy_ref": 82.03686381445732, - "activation_energy_abs_error": 0.6943839124869555, - "enthalpy_of_reaction_pred": 68.90014320600312, - "enthalpy_of_reaction_ref": 69.85053263377631, - "enthalpy_of_reaction_abs_error": 0.9503894277731888 - }, - "006409": { - "activation_energy_pred": 66.0288347376918, - "activation_energy_ref": 60.120364747272106, - "activation_energy_abs_error": 5.90846999041969, - "enthalpy_of_reaction_pred": 12.63375726051163, - "enthalpy_of_reaction_ref": 13.164502576633822, - "enthalpy_of_reaction_abs_error": 0.5307453161221929 - }, - "001248": { - "activation_energy_pred": 81.51138040007208, - "activation_energy_ref": 81.83209800516488, - "activation_energy_abs_error": 0.32071760509279557, - "enthalpy_of_reaction_pred": 42.36024493232253, - "enthalpy_of_reaction_ref": 43.38168549325201, - "enthalpy_of_reaction_abs_error": 1.0214405609294772 - }, - "009025": { - "activation_energy_pred": 89.40466367962654, - "activation_energy_ref": 96.19882692565443, - "activation_energy_abs_error": 6.7941632460278925, - "enthalpy_of_reaction_pred": 59.29533487869776, - "enthalpy_of_reaction_ref": 61.841438621107955, - "enthalpy_of_reaction_abs_error": 2.546103742410196 - }, - "006851": { - "activation_energy_pred": 81.5001203668653, - "activation_energy_ref": 81.52046451257775, - "activation_energy_abs_error": 0.020344145712442696, - "enthalpy_of_reaction_pred": 38.03639218007447, - "enthalpy_of_reaction_ref": 37.70005660242168, - "enthalpy_of_reaction_abs_error": 0.33633557765278965 - }, - "007983": { - "activation_energy_pred": 98.72797117667506, - "activation_energy_ref": 100.06753093702719, - "activation_energy_abs_error": 1.339559760352131, - "enthalpy_of_reaction_pred": 77.58162881014869, - "enthalpy_of_reaction_ref": 74.40997463878011, - "enthalpy_of_reaction_abs_error": 3.171654171368573 - }, - "010934": { - "activation_energy_pred": 74.29369911309914, - "activation_energy_ref": 76.22371942209429, - "activation_energy_abs_error": 1.9300203089951538, - "enthalpy_of_reaction_pred": 69.63204536458943, - "enthalpy_of_reaction_ref": 66.4702751392615, - "enthalpy_of_reaction_abs_error": 3.1617702253279276 - }, - "009819": { - "activation_energy_pred": 73.77573758547078, - "activation_energy_ref": 71.27921057221829, - "activation_energy_abs_error": 2.4965270132524893, - "enthalpy_of_reaction_pred": 16.867529747105436, - "enthalpy_of_reaction_ref": 17.487125024868874, - "enthalpy_of_reaction_abs_error": 0.6195952777634375 - }, - "010108": { - "activation_energy_pred": 81.72532103105914, - "activation_energy_ref": 83.85597336431965, - "activation_energy_abs_error": 2.130652333260514, - "enthalpy_of_reaction_pred": 48.733423728641355, - "enthalpy_of_reaction_ref": 52.127434687834466, - "enthalpy_of_reaction_abs_error": 3.3940109591931105 - }, - "009217": { - "activation_energy_pred": 64.47495015483582, - "activation_energy_ref": 70.25116485060425, - "activation_energy_abs_error": 5.776214695768431, - "enthalpy_of_reaction_pred": 58.25941182344104, - "enthalpy_of_reaction_ref": 56.97911593914614, - "enthalpy_of_reaction_abs_error": 1.280295884294901 - }, - "004508": { - "activation_energy_pred": 84.3263887023495, - "activation_energy_ref": 85.20270007452928, - "activation_energy_abs_error": 0.8763113721797708, - "enthalpy_of_reaction_pred": -0.33780099626164883, - "enthalpy_of_reaction_ref": -0.1575215012417175, - "enthalpy_of_reaction_abs_error": 0.18027949501993135 - }, - "000994": { - "activation_energy_pred": 63.37146690033842, - "activation_energy_ref": 67.59728418424493, - "activation_energy_abs_error": 4.225817283906508, - "enthalpy_of_reaction_pred": -20.921141702361638, - "enthalpy_of_reaction_ref": -19.436986962071387, - "enthalpy_of_reaction_abs_error": 1.4841547402902506 - }, - "001846": { - "activation_energy_pred": 119.48021238087676, - "activation_energy_ref": 120.59302007756196, - "activation_energy_abs_error": 1.112807696685195, - "enthalpy_of_reaction_pred": 105.87809226440731, - "enthalpy_of_reaction_ref": 101.7481487118057, - "enthalpy_of_reaction_abs_error": 4.129943552601617 - }, - "002439": { - "activation_energy_pred": 82.04060196090722, - "activation_energy_ref": 84.04182591324206, - "activation_energy_abs_error": 2.00122395233484, - "enthalpy_of_reaction_pred": 59.216514646221185, - "enthalpy_of_reaction_ref": 54.55971271335147, - "enthalpy_of_reaction_abs_error": 4.656801932869712 - }, - "011812": { - "activation_energy_pred": 69.36180456753937, - "activation_energy_ref": 70.10223602451151, - "activation_energy_abs_error": 0.7404314569721464, - "enthalpy_of_reaction_pred": 68.43848184440867, - "enthalpy_of_reaction_ref": 67.84586822547135, - "enthalpy_of_reaction_abs_error": 0.592613618937321 - }, - "007977": { - "activation_energy_pred": 100.88989755281364, - "activation_energy_ref": 102.14382103108801, - "activation_energy_abs_error": 1.2539234782743733, - "enthalpy_of_reaction_pred": 101.31777881475864, - "enthalpy_of_reaction_ref": 101.7280784494942, - "enthalpy_of_reaction_abs_error": 0.41029963473556563 - }, - "008103": { - "activation_energy_pred": 116.96922497529886, - "activation_energy_ref": 121.63789660672774, - "activation_energy_abs_error": 4.668671631428879, - "enthalpy_of_reaction_pred": 21.12382230014191, - "enthalpy_of_reaction_ref": 22.542747475235956, - "enthalpy_of_reaction_abs_error": 1.4189251750940457 - }, - "006099": { - "activation_energy_pred": 76.5006656220794, - "activation_energy_ref": 78.998644214269, - "activation_energy_abs_error": 2.497978592189611, - "enthalpy_of_reaction_pred": 35.33398420990852, - "enthalpy_of_reaction_ref": 38.7023837864981, - "enthalpy_of_reaction_abs_error": 3.3683995765895816 - }, - "008331": { - "activation_energy_pred": 82.19824242583127, - "activation_energy_ref": 85.76893222366925, - "activation_energy_abs_error": 3.5706897978379857, - "enthalpy_of_reaction_pred": 15.921686957561178, - "enthalpy_of_reaction_ref": 15.931768741487758, - "enthalpy_of_reaction_abs_error": 0.010081783926580101 - }, - "007379": { - "activation_energy_pred": 133.61155405821046, - "activation_energy_ref": 139.12286274813232, - "activation_energy_abs_error": 5.5113086899218615, - "enthalpy_of_reaction_pred": 101.74566007667454, - "enthalpy_of_reaction_ref": 102.65702499216422, - "enthalpy_of_reaction_abs_error": 0.9113649154896848 - }, - "000960": { - "activation_energy_pred": 41.572042607702315, - "activation_energy_ref": 45.394087720575044, - "activation_energy_abs_error": 3.822045112872729, - "enthalpy_of_reaction_pred": 31.021391490852693, - "enthalpy_of_reaction_ref": 34.4825510258961, - "enthalpy_of_reaction_abs_error": 3.4611595350434072 - }, - "008755": { - "activation_energy_pred": 79.81111538549885, - "activation_energy_ref": 82.14576977395336, - "activation_energy_abs_error": 2.33465438845451, - "enthalpy_of_reaction_pred": 63.10122610331746, - "enthalpy_of_reaction_ref": 61.56161333160708, - "enthalpy_of_reaction_abs_error": 1.539612771710381 - }, - "009687": { - "activation_energy_pred": 56.795607506268425, - "activation_energy_ref": 64.16129619485582, - "activation_energy_abs_error": 7.365688688587397, - "enthalpy_of_reaction_pred": 8.7828259030357, - "enthalpy_of_reaction_ref": 9.426496045547538, - "enthalpy_of_reaction_abs_error": 0.6436701425118372 - }, - "011678": { - "activation_energy_pred": 103.35584482559352, - "activation_energy_ref": 102.67250000272179, - "activation_energy_abs_error": 0.6833448228717316, - "enthalpy_of_reaction_pred": 61.56986158693326, - "enthalpy_of_reaction_ref": 63.3457289384678, - "enthalpy_of_reaction_abs_error": 1.7758673515345436 - }, - "004198": { - "activation_energy_pred": 65.47709311044309, - "activation_energy_ref": 75.77755637461087, - "activation_energy_abs_error": 10.300463264167774, - "enthalpy_of_reaction_pred": -11.124912810511887, - "enthalpy_of_reaction_ref": -10.170037265197607, - "enthalpy_of_reaction_abs_error": 0.9548755453142803 - }, - "005876": { - "activation_energy_pred": 75.68994323100196, - "activation_energy_ref": 76.28912077884888, - "activation_energy_abs_error": 0.5991775478469208, - "enthalpy_of_reaction_pred": 35.424064475577325, - "enthalpy_of_reaction_ref": 37.76572458798182, - "enthalpy_of_reaction_abs_error": 2.3416601124044973 - }, - "000538": { - "activation_energy_pred": 61.34466092273942, - "activation_energy_ref": 61.68384909789893, - "activation_energy_abs_error": 0.3391881751595065, - "enthalpy_of_reaction_pred": 48.66586352940067, - "enthalpy_of_reaction_ref": 48.75771050428739, - "enthalpy_of_reaction_abs_error": 0.091846974886721 - }, - "005278": { - "activation_energy_pred": 107.89363820879953, - "activation_energy_ref": 116.16775841847993, - "activation_energy_abs_error": 8.274120209680405, - "enthalpy_of_reaction_pred": 52.76451561745489, - "enthalpy_of_reaction_ref": 49.31958616906195, - "enthalpy_of_reaction_abs_error": 3.4449294483929407 - }, - "008567": { - "activation_energy_pred": 98.11992938339245, - "activation_energy_ref": 99.18595847138204, - "activation_energy_abs_error": 1.066029087989591, - "enthalpy_of_reaction_pred": 67.26743839069968, - "enthalpy_of_reaction_ref": 65.89020063358475, - "enthalpy_of_reaction_abs_error": 1.3772377571149264 - }, - "010598": { - "activation_energy_pred": 90.68830746543244, - "activation_energy_ref": 95.6184030227596, - "activation_energy_abs_error": 4.930095557327149, - "enthalpy_of_reaction_pred": 56.029925248090876, - "enthalpy_of_reaction_ref": 59.87166932312539, - "enthalpy_of_reaction_abs_error": 3.841744075034512 - }, - "002861": { - "activation_energy_pred": 88.40252072399016, - "activation_energy_ref": 90.25173311086837, - "activation_energy_abs_error": 1.8492123868782073, - "enthalpy_of_reaction_pred": 26.168317177769495, - "enthalpy_of_reaction_ref": 26.225243579072412, - "enthalpy_of_reaction_abs_error": 0.05692640130291693 - }, - "002401": { - "activation_energy_pred": 34.8835828815354, - "activation_energy_ref": 35.42818674715818, - "activation_energy_abs_error": 0.5446038656227756, - "enthalpy_of_reaction_pred": 14.030001378414454, - "enthalpy_of_reaction_ref": 8.161936426884495, - "enthalpy_of_reaction_abs_error": 5.868064951529959 - }, - "011016": { - "activation_energy_pred": 112.96065315286978, - "activation_energy_ref": 113.65569796293858, - "activation_energy_abs_error": 0.6950448100687936, - "enthalpy_of_reaction_pred": 22.047145023272606, - "enthalpy_of_reaction_ref": 22.848197991756024, - "enthalpy_of_reaction_abs_error": 0.8010529684834182 - }, - "008907": { - "activation_energy_pred": 88.05345969452173, - "activation_energy_ref": 88.1939316415519, - "activation_energy_abs_error": 0.1404719470301643, - "enthalpy_of_reaction_pred": 67.83044005112606, - "enthalpy_of_reaction_ref": 50.406532124150544, - "enthalpy_of_reaction_abs_error": 17.423907926975517 - }, - "007173": { - "activation_energy_pred": 86.43201491242507, - "activation_energy_ref": 87.80655204781215, - "activation_energy_abs_error": 1.3745371353870723, - "enthalpy_of_reaction_pred": 77.67170907580294, - "enthalpy_of_reaction_ref": 70.76908812188776, - "enthalpy_of_reaction_abs_error": 6.902620953915175 - }, - "005624": { - "activation_energy_pred": 56.16504564660136, - "activation_energy_ref": 60.50195418574731, - "activation_energy_abs_error": 4.336908539145952, - "enthalpy_of_reaction_pred": -36.55006779645919, - "enthalpy_of_reaction_ref": -34.45423767401371, - "enthalpy_of_reaction_abs_error": 2.095830122445477 - }, - "000356": { - "activation_energy_pred": 92.65881327699753, - "activation_energy_ref": 94.86670104268705, - "activation_energy_abs_error": 2.20788776568952, - "enthalpy_of_reaction_pred": 69.96984636082198, - "enthalpy_of_reaction_ref": 69.91536069792346, - "enthalpy_of_reaction_abs_error": 0.05448566289851442 - }, - "001284": { - "activation_energy_pred": 91.43146965722553, - "activation_energy_ref": 91.2061527094047, - "activation_energy_abs_error": 0.22531694782082923, - "enthalpy_of_reaction_pred": 26.73131883822498, - "enthalpy_of_reaction_ref": 26.716669824614655, - "enthalpy_of_reaction_abs_error": 0.014649013610323891 - }, - "000958": { - "activation_energy_pred": 62.7071249410219, - "activation_energy_ref": 64.55302800587378, - "activation_energy_abs_error": 1.845903064851882, - "enthalpy_of_reaction_pred": 37.06802932408755, - "enthalpy_of_reaction_ref": 29.601099032035563, - "enthalpy_of_reaction_abs_error": 7.466930292051984 - }, - "005416": { - "activation_energy_pred": 71.39987057840335, - "activation_energy_ref": 76.01965610968182, - "activation_energy_abs_error": 4.619785531278467, - "enthalpy_of_reaction_pred": 12.813917791878339, - "enthalpy_of_reaction_ref": 11.971142815920757, - "enthalpy_of_reaction_abs_error": 0.8427749759575818 - }, - "000164": { - "activation_energy_pred": 86.56713531093556, - "activation_energy_ref": 89.56347315202584, - "activation_energy_abs_error": 2.9963378410902806, - "enthalpy_of_reaction_pred": 22.42998615236138, - "enthalpy_of_reaction_ref": 22.70959182168008, - "enthalpy_of_reaction_abs_error": 0.27960566931869835 - }, - "002633": { - "activation_energy_pred": 87.1526570378046, - "activation_energy_ref": 89.86732979450608, - "activation_energy_abs_error": 2.714672756701475, - "enthalpy_of_reaction_pred": 71.20845001382986, - "enthalpy_of_reaction_ref": 71.09890809343779, - "enthalpy_of_reaction_abs_error": 0.10954192039207555 - }, - "008309": { - "activation_energy_pred": 112.35261135958717, - "activation_energy_ref": 113.16453257304966, - "activation_energy_abs_error": 0.8119212134624831, - "enthalpy_of_reaction_pred": 106.20463322746218, - "enthalpy_of_reaction_ref": 110.80050642884453, - "enthalpy_of_reaction_abs_error": 4.5958732013823465 - }, - "011224": { - "activation_energy_pred": 105.86683223120053, - "activation_energy_ref": 106.16802295119851, - "activation_energy_abs_error": 0.301190719997976, - "enthalpy_of_reaction_pred": 43.82404924949515, - "enthalpy_of_reaction_ref": 38.125147506041685, - "enthalpy_of_reaction_abs_error": 5.698901743453462 - }, - "006293": { - "activation_energy_pred": 112.7016723890556, - "activation_energy_ref": 118.34242316920427, - "activation_energy_abs_error": 5.6407507801486645, - "enthalpy_of_reaction_pred": 30.46964986360399, - "enthalpy_of_reaction_ref": 30.39934106633882, - "enthalpy_of_reaction_abs_error": 0.07030879726517014 - }, - "007341": { - "activation_energy_pred": 77.53658867729246, - "activation_energy_ref": 64.8419631010911, - "activation_energy_abs_error": 12.69462557620136, - "enthalpy_of_reaction_pred": 51.00795043684775, - "enthalpy_of_reaction_ref": 49.32675094649312, - "enthalpy_of_reaction_abs_error": 1.6811994903546292 - }, - "005072": { - "activation_energy_pred": 77.23256778068026, - "activation_energy_ref": 77.75254937497084, - "activation_energy_abs_error": 0.5199815942905843, - "enthalpy_of_reaction_pred": 53.383817443973385, - "enthalpy_of_reaction_ref": 49.15129842545139, - "enthalpy_of_reaction_abs_error": 4.232519018521998 - }, - "000500": { - "activation_energy_pred": 85.31727162472089, - "activation_energy_ref": 84.42494095268194, - "activation_energy_abs_error": 0.8923306720389519, - "enthalpy_of_reaction_pred": 1.0471830884343944, - "enthalpy_of_reaction_ref": 2.5418089216400404, - "enthalpy_of_reaction_abs_error": 1.494625833205646 - }, - "003385": { - "activation_energy_pred": 99.09955227255705, - "activation_energy_ref": 101.29788357220241, - "activation_energy_abs_error": 2.1983312996453606, - "enthalpy_of_reaction_pred": 26.94525946918293, - "enthalpy_of_reaction_ref": 31.70605545208673, - "enthalpy_of_reaction_abs_error": 4.760795982903801 - }, - "002257": { - "activation_energy_pred": 106.08077286215848, - "activation_energy_ref": 111.41260067099938, - "activation_energy_abs_error": 5.331827808840899, - "enthalpy_of_reaction_pred": 43.30608772186679, - "enthalpy_of_reaction_ref": 46.69675366638694, - "enthalpy_of_reaction_abs_error": 3.3906659445201512 - }, - "007725": { - "activation_energy_pred": 119.89683360961499, - "activation_energy_ref": 121.32797019084683, - "activation_energy_abs_error": 1.43113658123184, - "enthalpy_of_reaction_pred": 20.786021303851157, - "enthalpy_of_reaction_ref": 21.583113398693968, - "enthalpy_of_reaction_abs_error": 0.7970920948428102 - }, - "010792": { - "activation_energy_pred": 86.20681424826034, - "activation_energy_ref": 89.21859621672775, - "activation_energy_abs_error": 3.011781968467403, - "enthalpy_of_reaction_pred": 2.004285911214538, - "enthalpy_of_reaction_ref": 2.899509389040759, - "enthalpy_of_reaction_abs_error": 0.8952234778262209 - }, - "011640": { - "activation_energy_pred": 91.22878905947437, - "activation_energy_ref": 92.09037012737826, - "activation_energy_abs_error": 0.8615810679038987, - "enthalpy_of_reaction_pred": 52.17899389061495, - "enthalpy_of_reaction_ref": 52.73984921089141, - "enthalpy_of_reaction_abs_error": 0.5608553202764597 - }, - "002065": { - "activation_energy_pred": 120.06573410774581, - "activation_energy_ref": 123.63664058884024, - "activation_energy_abs_error": 3.5709064810944255, - "enthalpy_of_reaction_pred": 78.94409282840206, - "enthalpy_of_reaction_ref": 54.76776817807695, - "enthalpy_of_reaction_abs_error": 24.176324650325114 - }, - "007517": { - "activation_energy_pred": 92.71511344306055, - "activation_energy_ref": 94.77332763635786, - "activation_energy_abs_error": 2.0582141932973173, - "enthalpy_of_reaction_pred": 41.59456267411588, - "enthalpy_of_reaction_ref": 41.334171476599295, - "enthalpy_of_reaction_abs_error": 0.2603911975165829 - }, - "002859": { - "activation_energy_pred": 58.338232055917615, - "activation_energy_ref": 59.95263435758534, - "activation_energy_abs_error": 1.6144023016677238, - "enthalpy_of_reaction_pred": 30.424609730776865, - "enthalpy_of_reaction_ref": 21.808222248626407, - "enthalpy_of_reaction_abs_error": 8.616387482150458 - }, - "011472": { - "activation_energy_pred": 107.71347767749103, - "activation_energy_ref": 111.61573006113758, - "activation_energy_abs_error": 3.9022523836465552, - "enthalpy_of_reaction_pred": 63.43902709960821, - "enthalpy_of_reaction_ref": 58.308367075776914, - "enthalpy_of_reaction_abs_error": 5.130660023831297 - }, - "005240": { - "activation_energy_pred": 151.44744666127372, - "activation_energy_ref": 153.30225229880307, - "activation_energy_abs_error": 1.8548056375293527, - "enthalpy_of_reaction_pred": 100.75477715427405, - "enthalpy_of_reaction_ref": 95.33646886222414, - "enthalpy_of_reaction_abs_error": 5.418308292049915 - }, - "004392": { - "activation_energy_pred": 49.10500482452335, - "activation_energy_ref": 48.62727952731075, - "activation_energy_abs_error": 0.4777252972126007, - "enthalpy_of_reaction_pred": 38.194032644998515, - "enthalpy_of_reaction_ref": 36.290306608018, - "enthalpy_of_reaction_abs_error": 1.9037260369805153 - }, - "000732": { - "activation_energy_pred": 131.70860844588606, - "activation_energy_ref": 135.84789042084594, - "activation_energy_abs_error": 4.139281974959886, - "enthalpy_of_reaction_pred": 95.24862091511022, - "enthalpy_of_reaction_ref": 98.00129574065795, - "enthalpy_of_reaction_abs_error": 2.7526748255477287 - }, - "005086": { - "activation_energy_pred": 76.7146062530228, - "activation_energy_ref": 79.34412399787107, - "activation_energy_abs_error": 2.629517744848272, - "enthalpy_of_reaction_pred": 39.53397659686743, - "enthalpy_of_reaction_ref": 40.04424660812947, - "enthalpy_of_reaction_abs_error": 0.5102700112620369 - }, - "004154": { - "activation_energy_pred": 73.70817738623009, - "activation_energy_ref": 75.67431155432132, - "activation_energy_abs_error": 1.96613416809123, - "enthalpy_of_reaction_pred": 17.723292270995444, - "enthalpy_of_reaction_ref": 20.638590879214462, - "enthalpy_of_reaction_abs_error": 2.915298608219018 - }, - "001426": { - "activation_energy_pred": 77.64918900938937, - "activation_energy_ref": 78.25166330154752, - "activation_energy_abs_error": 0.6024742921581492, - "enthalpy_of_reaction_pred": 35.649265139742056, - "enthalpy_of_reaction_ref": 33.28845651434676, - "enthalpy_of_reaction_abs_error": 2.3608086253952933 - }, - "004968": { - "activation_energy_pred": 76.07278436011984, - "activation_energy_ref": 74.990616350231, - "activation_energy_abs_error": 1.0821680098888464, - "enthalpy_of_reaction_pred": 24.636952661327086, - "enthalpy_of_reaction_ref": 23.959822450211504, - "enthalpy_of_reaction_abs_error": 0.6771302111155819 - }, - "003371": { - "activation_energy_pred": 69.36180456756847, - "activation_energy_ref": 73.00460233853664, - "activation_energy_abs_error": 3.6427977709681727, - "enthalpy_of_reaction_pred": 39.56775669651688, - "enthalpy_of_reaction_ref": 37.979127249040175, - "enthalpy_of_reaction_abs_error": 1.5886294474767055 - }, - "008799": { - "activation_energy_pred": 99.42609323564102, - "activation_energy_ref": 101.12538273012615, - "activation_energy_abs_error": 1.6992894944851287, - "enthalpy_of_reaction_pred": 99.42609323564102, - "enthalpy_of_reaction_ref": 95.6699565637391, - "enthalpy_of_reaction_abs_error": 3.7561366719019134 - }, - "010766": { - "activation_energy_pred": 89.94514527363935, - "activation_energy_ref": 92.40843621929525, - "activation_energy_abs_error": 2.463290945655899, - "enthalpy_of_reaction_pred": 18.398894263547845, - "enthalpy_of_reaction_ref": 19.747139469604008, - "enthalpy_of_reaction_abs_error": 1.3482452060561627 - }, - "006603": { - "activation_energy_pred": 87.76069883108721, - "activation_energy_ref": 90.12836199178128, - "activation_energy_abs_error": 2.3676631606940646, - "enthalpy_of_reaction_pred": 12.90399805753259, - "enthalpy_of_reaction_ref": 15.139990556548582, - "enthalpy_of_reaction_abs_error": 2.2359924990159925 - }, - "003143": { - "activation_energy_pred": 92.6813333434402, - "activation_energy_ref": 95.16639014385873, - "activation_energy_abs_error": 2.4850568004185334, - "enthalpy_of_reaction_pred": 93.9086769632122, - "enthalpy_of_reaction_ref": 93.78414727727068, - "enthalpy_of_reaction_abs_error": 0.1245296859415248 - }, - "002091": { - "activation_energy_pred": 84.13496813777601, - "activation_energy_ref": 84.66339391662041, - "activation_energy_abs_error": 0.5284257788443938, - "enthalpy_of_reaction_pred": 77.27760791347828, - "enthalpy_of_reaction_ref": 78.49545034675975, - "enthalpy_of_reaction_abs_error": 1.2178424332814757 - }, - "009479": { - "activation_energy_pred": 71.32105034592678, - "activation_energy_ref": 72.89285162769374, - "activation_energy_abs_error": 1.571801281766966, - "enthalpy_of_reaction_pred": 54.0481594032899, - "enthalpy_of_reaction_ref": 51.12627743239864, - "enthalpy_of_reaction_abs_error": 2.9218819708912633 - }, - "010554": { - "activation_energy_pred": 97.93976885205484, - "activation_energy_ref": 102.27793159801513, - "activation_energy_abs_error": 4.33816274596029, - "enthalpy_of_reaction_pred": 56.7505673734704, - "enthalpy_of_reaction_ref": 56.91436028954922, - "enthalpy_of_reaction_abs_error": 0.16379291607881896 - }, - "006431": { - "activation_energy_pred": 59.03635411488358, - "activation_energy_ref": 58.219842184043955, - "activation_energy_abs_error": 0.8165119308396243, - "enthalpy_of_reaction_pred": 39.63531689575757, - "enthalpy_of_reaction_ref": 37.11855652081431, - "enthalpy_of_reaction_abs_error": 2.51676037494326 - }, - "011486": { - "activation_energy_pred": 161.80667721357895, - "activation_energy_ref": 171.8347134407377, - "activation_energy_abs_error": 10.028036227158736, - "enthalpy_of_reaction_pred": 81.56768056610599, - "enthalpy_of_reaction_ref": 78.43360910212505, - "enthalpy_of_reaction_abs_error": 3.134071463980945 - }, - "004366": { - "activation_energy_pred": 70.64544835337438, - "activation_energy_ref": 71.9821062477422, - "activation_energy_abs_error": 1.3366578943678178, - "enthalpy_of_reaction_pred": 61.25458065705607, - "enthalpy_of_reaction_ref": 61.01162639813265, - "enthalpy_of_reaction_abs_error": 0.24295425892341882 - }, - "001614": { - "activation_energy_pred": 61.54734152049059, - "activation_energy_ref": 63.32306304600206, - "activation_energy_abs_error": 1.7757215255114716, - "enthalpy_of_reaction_pred": 4.436453084344976, - "enthalpy_of_reaction_ref": 5.616319275868591, - "enthalpy_of_reaction_abs_error": 1.1798661915236153 - }, - "006869": { - "activation_energy_pred": 91.58911012214958, - "activation_energy_ref": 92.32967512361938, - "activation_energy_abs_error": 0.740565001469804, - "enthalpy_of_reaction_pred": 83.86472734078416, - "enthalpy_of_reaction_ref": 79.9383430686139, - "enthalpy_of_reaction_abs_error": 3.926384272170253 - }, - "003527": { - "activation_energy_pred": 54.91518196038669, - "activation_energy_ref": 59.89692764531355, - "activation_energy_abs_error": 4.981745684926864, - "enthalpy_of_reaction_pred": 54.476040665234905, - "enthalpy_of_reaction_ref": 54.674376009294065, - "enthalpy_of_reaction_abs_error": 0.19833534405915998 - }, - "006055": { - "activation_energy_pred": 56.457806510006776, - "activation_energy_ref": 62.49762839169125, - "activation_energy_abs_error": 6.039821881684475, - "enthalpy_of_reaction_pred": 42.33772486590897, - "enthalpy_of_reaction_ref": 44.60637987568043, - "enthalpy_of_reaction_abs_error": 2.2686550097714644 - }, - "009821": { - "activation_energy_pred": 58.214371690613916, - "activation_energy_ref": 57.72007696540095, - "activation_energy_abs_error": 0.494294725212967, - "enthalpy_of_reaction_pred": -0.5630016604554839, - "enthalpy_of_reaction_ref": -0.9461943301430438, - "enthalpy_of_reaction_abs_error": 0.38319266968755983 - }, - "010130": { - "activation_energy_pred": 56.0749653808889, - "activation_energy_ref": 55.3132202263223, - "activation_energy_abs_error": 0.7617451545665972, - "enthalpy_of_reaction_pred": 27.406920830748277, - "enthalpy_of_reaction_ref": 24.955547105317237, - "enthalpy_of_reaction_abs_error": 2.45137372543104 - }, - "007187": { - "activation_energy_pred": 148.85763902321924, - "activation_energy_ref": 152.75839619533508, - "activation_energy_abs_error": 3.9007571721158456, - "enthalpy_of_reaction_pred": 57.08836836973205, - "enthalpy_of_reaction_ref": 52.95968949137023, - "enthalpy_of_reaction_abs_error": 4.128678878361825 - }, - "004702": { - "activation_energy_pred": 87.90707926283358, - "activation_energy_ref": 90.42504538540379, - "activation_energy_abs_error": 2.517966122570215, - "enthalpy_of_reaction_pred": 75.18324173663859, - "enthalpy_of_reaction_ref": 73.27570342697436, - "enthalpy_of_reaction_abs_error": 1.9075383096642327 - }, - "001270": { - "activation_energy_pred": 105.57407136776601, - "activation_energy_ref": 108.21611961044255, - "activation_energy_abs_error": 2.6420482426765375, - "enthalpy_of_reaction_pred": 46.6165374853299, - "enthalpy_of_reaction_ref": 46.84041229158174, - "enthalpy_of_reaction_abs_error": 0.22387480625184253 - }, - "004530": { - "activation_energy_pred": 91.80305075313663, - "activation_energy_ref": 95.88180908825598, - "activation_energy_abs_error": 4.078758335119346, - "enthalpy_of_reaction_pred": 15.527585795236519, - "enthalpy_of_reaction_ref": 16.26118459692225, - "enthalpy_of_reaction_abs_error": 0.73359880168573 - }, - "000190": { - "activation_energy_pred": 80.48671737805125, - "activation_energy_ref": 81.99132877940428, - "activation_energy_abs_error": 1.5046114013530314, - "enthalpy_of_reaction_pred": 24.265371565445093, - "enthalpy_of_reaction_ref": 26.255983698298223, - "enthalpy_of_reaction_abs_error": 1.9906121328531299 - }, - "001042": { - "activation_energy_pred": 84.94569052880979, - "activation_energy_ref": 89.15377932228148, - "activation_energy_abs_error": 4.208088793471688, - "enthalpy_of_reaction_pred": 19.491117484809365, - "enthalpy_of_reaction_ref": 10.972066758316942, - "enthalpy_of_reaction_abs_error": 8.519050726492424 - }, - "003715": { - "activation_energy_pred": 75.28458203549962, - "activation_energy_ref": 76.43539630674059, - "activation_energy_abs_error": 1.1508142712409608, - "enthalpy_of_reaction_pred": 21.641783827741165, - "enthalpy_of_reaction_ref": 20.367387632344617, - "enthalpy_of_reaction_abs_error": 1.2743961953965481 - }, - "006267": { - "activation_energy_pred": 101.81322027594433, - "activation_energy_ref": 114.43616284272866, - "activation_energy_abs_error": 12.622942566784332, - "enthalpy_of_reaction_pred": 22.12596525574918, - "enthalpy_of_reaction_ref": 23.78778496113955, - "enthalpy_of_reaction_abs_error": 1.6618197053903714 - }, - "010302": { - "activation_energy_pred": 64.8577912839537, - "activation_energy_ref": 67.60624301119242, - "activation_energy_abs_error": 2.7484517272387166, - "enthalpy_of_reaction_pred": 52.51679488684749, - "enthalpy_of_reaction_ref": 54.51586009384482, - "enthalpy_of_reaction_abs_error": 1.9990652069973294 - }, - "003188": { - "activation_energy_pred": 72.67225433100248, - "activation_energy_ref": 74.21903618852957, - "activation_energy_abs_error": 1.546781857527094, - "enthalpy_of_reaction_pred": 46.436376953992294, - "enthalpy_of_reaction_ref": 45.87836983372108, - "enthalpy_of_reaction_abs_error": 0.5580071202712134 - }, - "008560": { - "activation_energy_pred": 126.36009267158806, - "activation_energy_ref": 125.13879693471245, - "activation_energy_abs_error": 1.2212957368756179, - "enthalpy_of_reaction_pred": 109.31240239314502, - "enthalpy_of_reaction_ref": 104.03229233808815, - "enthalpy_of_reaction_abs_error": 5.280110055056866 - }, - "007528": { - "activation_energy_pred": 103.3671048587712, - "activation_energy_ref": 104.45536579893087, - "activation_energy_abs_error": 1.088260940159671, - "enthalpy_of_reaction_pred": 31.257852188224206, - "enthalpy_of_reaction_ref": 27.9850107524544, - "enthalpy_of_reaction_abs_error": 3.2728414357698057 - }, - "002866": { - "activation_energy_pred": 101.36281894758577, - "activation_energy_ref": 105.97250399569748, - "activation_energy_abs_error": 4.609685048111714, - "enthalpy_of_reaction_pred": 15.381205363519257, - "enthalpy_of_reaction_ref": 15.25415517075453, - "enthalpy_of_reaction_abs_error": 0.1270501927647274 - }, - "008752": { - "activation_energy_pred": 102.33118180354359, - "activation_energy_ref": 103.35819620886468, - "activation_energy_abs_error": 1.027014405321097, - "enthalpy_of_reaction_pred": 77.80682947431342, - "enthalpy_of_reaction_ref": 70.9180891115684, - "enthalpy_of_reaction_abs_error": 6.888740362745011 - }, - "002268": { - "activation_energy_pred": 65.26315247945604, - "activation_energy_ref": 67.868080177519, - "activation_energy_abs_error": 2.6049276980629656, - "enthalpy_of_reaction_pred": -14.874503869126784, - "enthalpy_of_reaction_ref": -13.698991093522636, - "enthalpy_of_reaction_abs_error": 1.1755127756041475 - }, - "009680": { - "activation_energy_pred": 59.72321614064276, - "activation_energy_ref": 58.610643335734494, - "activation_energy_abs_error": 1.1125728049082682, - "enthalpy_of_reaction_pred": 60.30873786751181, - "enthalpy_of_reaction_ref": 55.00497735559475, - "enthalpy_of_reaction_abs_error": 5.303760511917062 - }, - "005871": { - "activation_energy_pred": 40.918960681563476, - "activation_energy_ref": 43.623623079882236, - "activation_energy_abs_error": 2.70466239831876, - "enthalpy_of_reaction_pred": 4.639133682125248, - "enthalpy_of_reaction_ref": 8.948814327770378, - "enthalpy_of_reaction_abs_error": 4.30968064564513 - }, - "008336": { - "activation_energy_pred": 129.82818290000432, - "activation_energy_ref": 133.38826051342767, - "activation_energy_abs_error": 3.5600776134233456, - "enthalpy_of_reaction_pred": 46.95433848162065, - "enthalpy_of_reaction_ref": 45.96131233868073, - "enthalpy_of_reaction_abs_error": 0.9930261429399252 - }, - "000967": { - "activation_energy_pred": 67.24491832425701, - "activation_energy_ref": 68.79236551720533, - "activation_energy_abs_error": 1.5474471929483116, - "enthalpy_of_reaction_pred": 56.39024631076609, - "enthalpy_of_reaction_ref": 56.61349906344549, - "enthalpy_of_reaction_abs_error": 0.22325275267940015 - }, - "005429": { - "activation_energy_pred": 99.15585243862006, - "activation_energy_ref": 104.12614522443619, - "activation_energy_abs_error": 4.970292785816127, - "enthalpy_of_reaction_pred": 18.759215326223057, - "enthalpy_of_reaction_ref": 19.04529750792426, - "enthalpy_of_reaction_abs_error": 0.2860821817012038 - }, - "001089": { - "activation_energy_pred": 44.49965124204755, - "activation_energy_ref": 45.14808311968227, - "activation_energy_abs_error": 0.6484318776347209, - "enthalpy_of_reaction_pred": 9.593548294098582, - "enthalpy_of_reaction_ref": 10.596779146260815, - "enthalpy_of_reaction_abs_error": 1.0032308521622326 - }, - "000369": { - "activation_energy_pred": 78.05455020492082, - "activation_energy_ref": 79.23196013481356, - "activation_energy_abs_error": 1.1774099298927467, - "enthalpy_of_reaction_pred": 46.717877784220036, - "enthalpy_of_reaction_ref": 40.507789596682414, - "enthalpy_of_reaction_abs_error": 6.210088187537622 - }, - "011815": { - "activation_energy_pred": 97.17408659381908, - "activation_energy_ref": 98.28006731628557, - "activation_energy_abs_error": 1.1059807224664837, - "enthalpy_of_reaction_pred": 31.798333782266127, - "enthalpy_of_reaction_ref": 29.173002483614255, - "enthalpy_of_reaction_abs_error": 2.625331298651872 - }, - "008104": { - "activation_energy_pred": 102.80410319834482, - "activation_energy_ref": 106.20105040515773, - "activation_energy_abs_error": 3.3969472068129107, - "enthalpy_of_reaction_pred": 77.71674920865917, - "enthalpy_of_reaction_ref": 77.12814214234822, - "enthalpy_of_reaction_abs_error": 0.5886070663109422 - }, - "007970": { - "activation_energy_pred": 50.87283003833727, - "activation_energy_ref": 49.82154158389312, - "activation_energy_abs_error": 1.0512884544441476, - "enthalpy_of_reaction_pred": 28.870725147920894, - "enthalpy_of_reaction_ref": 23.757035805727355, - "enthalpy_of_reaction_abs_error": 5.113689342193538 - }, - "011029": { - "activation_energy_pred": 86.02665371689363, - "activation_energy_ref": 90.82749160649837, - "activation_energy_abs_error": 4.800837889604736, - "enthalpy_of_reaction_pred": 37.99135204724735, - "enthalpy_of_reaction_ref": 36.754219576134346, - "enthalpy_of_reaction_abs_error": 1.237132471113 - }, - "008938": { - "activation_energy_pred": 58.03421115927631, - "activation_energy_ref": 59.41311553676496, - "activation_energy_abs_error": 1.3789043774886522, - "enthalpy_of_reaction_pred": 39.297515899466816, - "enthalpy_of_reaction_ref": 41.090749641822185, - "enthalpy_of_reaction_abs_error": 1.793233742355369 - }, - "009210": { - "activation_energy_pred": 77.85186960714054, - "activation_energy_ref": 80.7605838253512, - "activation_energy_abs_error": 2.908714218210662, - "enthalpy_of_reaction_pred": 50.28730831146822, - "enthalpy_of_reaction_ref": 49.19197898465791, - "enthalpy_of_reaction_abs_error": 1.0953293268103153 - }, - "006258": { - "activation_energy_pred": 125.18904921787907, - "activation_energy_ref": 126.79771969979629, - "activation_energy_abs_error": 1.6086704819172155, - "enthalpy_of_reaction_pred": 96.487224568089, - "enthalpy_of_reaction_ref": 94.1303104814433, - "enthalpy_of_reaction_abs_error": 2.356914086645702 - }, - "000993": { - "activation_energy_pred": 74.1360586481751, - "activation_energy_ref": 80.99608335323865, - "activation_energy_abs_error": 6.860024705063552, - "enthalpy_of_reaction_pred": 42.09000413530157, - "enthalpy_of_reaction_ref": 44.19720355296158, - "enthalpy_of_reaction_abs_error": 2.107199417660013 - }, - "001841": { - "activation_energy_pred": 94.17891776023316, - "activation_energy_ref": 95.53234436860657, - "activation_energy_abs_error": 1.353426608373411, - "enthalpy_of_reaction_pred": 58.079251292103436, - "enthalpy_of_reaction_ref": 56.44210508529795, - "enthalpy_of_reaction_abs_error": 1.6371462068054825 - }, - "006856": { - "activation_energy_pred": 75.05938137130579, - "activation_energy_ref": 74.72750314345467, - "activation_energy_abs_error": 0.33187822785112076, - "enthalpy_of_reaction_pred": 3.693290892551886, - "enthalpy_of_reaction_ref": 3.7677809133310802, - "enthalpy_of_reaction_abs_error": 0.07449002077919431 - }, - "009022": { - "activation_energy_pred": 87.04005670573679, - "activation_energy_ref": 88.73217718291562, - "activation_energy_abs_error": 1.6921204771788325, - "enthalpy_of_reaction_pred": 22.047145023272606, - "enthalpy_of_reaction_ref": 18.422840260958765, - "enthalpy_of_reaction_abs_error": 3.624304762313841 - }, - "003518": { - "activation_energy_pred": 68.4835219772358, - "activation_energy_ref": 70.27316558291204, - "activation_energy_abs_error": 1.7896436056762468, - "enthalpy_of_reaction_pred": 15.347425263869809, - "enthalpy_of_reaction_ref": 15.77332881744951, - "enthalpy_of_reaction_abs_error": 0.4259035535797011 - }, - "010933": { - "activation_energy_pred": 114.176736739435, - "activation_energy_ref": 116.70885730808368, - "activation_energy_abs_error": 2.532120568648679, - "enthalpy_of_reaction_pred": 28.30772348746541, - "enthalpy_of_reaction_ref": 28.407463543582708, - "enthalpy_of_reaction_abs_error": 0.09974005611729808 - }, - "007984": { - "activation_energy_pred": 127.62121639100951, - "activation_energy_ref": 131.21803965911386, - "activation_energy_abs_error": 3.5968232681043446, - "enthalpy_of_reaction_pred": 148.24959722993663, - "enthalpy_of_reaction_ref": 69.66013616340933, - "enthalpy_of_reaction_abs_error": 78.58946106652729 - }, - "004359": { - "activation_energy_pred": 73.12265565936104, - "activation_energy_ref": 73.10004627509625, - "activation_energy_abs_error": 0.022609384264796972, - "enthalpy_of_reaction_pred": 8.422504840331385, - "enthalpy_of_reaction_ref": 9.322581170737976, - "enthalpy_of_reaction_abs_error": 0.9000763304065913 - }, - "008594": { - "activation_energy_pred": 94.59553898897138, - "activation_energy_ref": 95.89036342260079, - "activation_energy_abs_error": 1.294824433629401, - "enthalpy_of_reaction_pred": 20.346880008699372, - "enthalpy_of_reaction_ref": 21.034325635788264, - "enthalpy_of_reaction_abs_error": 0.6874456270888913 - }, - "009446": { - "activation_energy_pred": 99.15585243862006, - "activation_energy_ref": 100.00268938142108, - "activation_energy_abs_error": 0.8468369428010192, - "enthalpy_of_reaction_pred": 115.68558118946385, - "enthalpy_of_reaction_ref": 86.21170025679749, - "enthalpy_of_reaction_abs_error": 29.47388093266636 - }, - "003940": { - "activation_energy_pred": 45.28785356669687, - "activation_energy_ref": 46.5069109731121, - "activation_energy_abs_error": 1.2190574064152315, - "enthalpy_of_reaction_pred": 42.180084400984924, - "enthalpy_of_reaction_ref": 43.5359143896203, - "enthalpy_of_reaction_abs_error": 1.355829988635378 - }, - "002892": { - "activation_energy_pred": 67.14357802539598, - "activation_energy_ref": 68.45400093775243, - "activation_energy_abs_error": 1.3104229123564437, - "enthalpy_of_reaction_pred": -26.02193674602313, - "enthalpy_of_reaction_ref": -25.596963734657038, - "enthalpy_of_reaction_abs_error": 0.42497301136609167 - }, - "009674": { - "activation_energy_pred": 82.53604342209292, - "activation_energy_ref": 85.8502106363594, - "activation_energy_abs_error": 3.31416721426649, - "enthalpy_of_reaction_pred": 50.962910304020625, - "enthalpy_of_reaction_ref": 51.75745392323006, - "enthalpy_of_reaction_abs_error": 0.7945436192094348 - }, - "010759": { - "activation_energy_pred": 68.7312427078432, - "activation_energy_ref": 70.56974292750238, - "activation_energy_abs_error": 1.8385002196591813, - "enthalpy_of_reaction_pred": 64.81275115112658, - "enthalpy_of_reaction_ref": 64.88593833590858, - "enthalpy_of_reaction_abs_error": 0.07318718478200026 - }, - "005885": { - "activation_energy_pred": 66.98593756044284, - "activation_energy_ref": 71.15571897130576, - "activation_energy_abs_error": 4.1697814108629245, - "enthalpy_of_reaction_pred": 20.831061436678283, - "enthalpy_of_reaction_ref": 22.709738407866098, - "enthalpy_of_reaction_abs_error": 1.878676971187815 - }, - "001419": { - "activation_energy_pred": 53.55271794210421, - "activation_energy_ref": 57.585022122308146, - "activation_energy_abs_error": 4.032304180203937, - "enthalpy_of_reaction_pred": 0.6530819261388388, - "enthalpy_of_reaction_ref": 2.3674969617277384, - "enthalpy_of_reaction_abs_error": 1.7144150355888996 - }, - "004957": { - "activation_energy_pred": 93.96497712924611, - "activation_energy_ref": 95.14449765687459, - "activation_energy_abs_error": 1.1795205276284833, - "enthalpy_of_reaction_pred": 25.830516181478743, - "enthalpy_of_reaction_ref": 26.60430628800532, - "enthalpy_of_reaction_abs_error": 0.773790106526576 - }, - "010174": { - "activation_energy_pred": 73.79825765188434, - "activation_energy_ref": 76.09458142836229, - "activation_energy_abs_error": 2.296323776477948, - "enthalpy_of_reaction_pred": 37.81119151588064, - "enthalpy_of_reaction_ref": 35.63388967901119, - "enthalpy_of_reaction_abs_error": 2.1773018368694466 - }, - "009865": { - "activation_energy_pred": 71.97413227203651, - "activation_energy_ref": 75.38402336047147, - "activation_energy_abs_error": 3.4098910884349607, - "enthalpy_of_reaction_pred": 64.38486988915247, - "enthalpy_of_reaction_ref": 68.30771894659847, - "enthalpy_of_reaction_abs_error": 3.922849057446001 - }, - "006011": { - "activation_energy_pred": 83.54944641090697, - "activation_energy_ref": 87.9939041560865, - "activation_energy_abs_error": 4.444457745179534, - "enthalpy_of_reaction_pred": 75.53230276607792, - "enthalpy_of_reaction_ref": 79.76574565278133, - "enthalpy_of_reaction_abs_error": 4.233442886703415 - }, - "010948": { - "activation_energy_pred": 121.40567805964383, - "activation_energy_ref": 120.79967814160045, - "activation_energy_abs_error": 0.6059999180433806, - "enthalpy_of_reaction_pred": 83.95480760646751, - "enthalpy_of_reaction_ref": 80.62780953981564, - "enthalpy_of_reaction_abs_error": 3.3269980666518677 - }, - "003563": { - "activation_energy_pred": 77.10870741534745, - "activation_energy_ref": 80.61648995956057, - "activation_energy_abs_error": 3.5077825442131143, - "enthalpy_of_reaction_pred": 49.352725555130746, - "enthalpy_of_reaction_ref": 49.3508677034697, - "enthalpy_of_reaction_abs_error": 0.0018578516610432416 - }, - "009059": { - "activation_energy_pred": 86.58965537734912, - "activation_energy_ref": 90.00464655816904, - "activation_energy_abs_error": 3.414991180819925, - "enthalpy_of_reaction_pred": 77.35642814595485, - "enthalpy_of_reaction_ref": 76.08797061632504, - "enthalpy_of_reaction_abs_error": 1.2684575296298135 - }, - "001234": { - "activation_energy_pred": 84.63040959899081, - "activation_energy_ref": 102.36114556354005, - "activation_energy_abs_error": 17.73073596454924, - "enthalpy_of_reaction_pred": -7.679342648538295, - "enthalpy_of_reaction_ref": -6.924672026158078, - "enthalpy_of_reaction_abs_error": 0.7546706223802175 - }, - "005694": { - "activation_energy_pred": 111.4743287692836, - "activation_energy_ref": 118.14973195953644, - "activation_energy_abs_error": 6.675403190252837, - "enthalpy_of_reaction_pred": 50.06210764727439, - "enthalpy_of_reaction_ref": 46.46202835961594, - "enthalpy_of_reaction_abs_error": 3.6000792876584455 - }, - "004746": { - "activation_energy_pred": 47.066938813688466, - "activation_energy_ref": 48.81045844667824, - "activation_energy_abs_error": 1.7435196329897735, - "enthalpy_of_reaction_pred": 18.53401466202922, - "enthalpy_of_reaction_ref": 21.17032808085787, - "enthalpy_of_reaction_abs_error": 2.6363134188286494 - }, - "001006": { - "activation_energy_pred": 43.9141295151785, - "activation_energy_ref": 45.044506472419016, - "activation_energy_abs_error": 1.1303769572405145, - "enthalpy_of_reaction_pred": -4.098652088083327, - "enthalpy_of_reaction_ref": -2.3419205550453626, - "enthalpy_of_reaction_abs_error": 1.7567315330379643 - }, - "004574": { - "activation_energy_pred": 70.2063070582517, - "activation_energy_ref": 72.24167101411149, - "activation_energy_abs_error": 2.0353639558597934, - "enthalpy_of_reaction_pred": 55.60204398614587, - "enthalpy_of_reaction_ref": 57.52003460802371, - "enthalpy_of_reaction_abs_error": 1.9179906218778342 - }, - "010346": { - "activation_energy_pred": 88.21110015944578, - "activation_energy_ref": 90.80204371374566, - "activation_energy_abs_error": 2.5909435542998835, - "enthalpy_of_reaction_pred": 72.42453360039508, - "enthalpy_of_reaction_ref": 75.55949012600468, - "enthalpy_of_reaction_abs_error": 3.1349565256095957 - }, - "006223": { - "activation_energy_pred": 59.407935210794676, - "activation_energy_ref": 59.07243707892485, - "activation_energy_abs_error": 0.33549813186982647, - "enthalpy_of_reaction_pred": 34.816022682294715, - "enthalpy_of_reaction_ref": 36.60483530370402, - "enthalpy_of_reaction_abs_error": 1.7888126214093063 - }, - "011294": { - "activation_energy_pred": 99.17837250503362, - "activation_energy_ref": 102.79213762885774, - "activation_energy_abs_error": 3.6137651238241233, - "enthalpy_of_reaction_pred": 95.59768194457865, - "enthalpy_of_reaction_ref": 96.57450189936208, - "enthalpy_of_reaction_abs_error": 0.9768199547834229 - }, - "003751": { - "activation_energy_pred": 63.596667564532254, - "activation_energy_ref": 66.31451957518584, - "activation_energy_abs_error": 2.717852010653587, - "enthalpy_of_reaction_pred": -8.501325072807958, - "enthalpy_of_reaction_ref": -8.059650817594957, - "enthalpy_of_reaction_abs_error": 0.44167425521300174 - }, - "002683": { - "activation_energy_pred": 39.1849155673699, - "activation_energy_ref": 42.59586827154271, - "activation_energy_abs_error": 3.4109527041728143, - "enthalpy_of_reaction_pred": 9.334567530255299, - "enthalpy_of_reaction_ref": 11.379107666318305, - "enthalpy_of_reaction_abs_error": 2.0445401360630058 - }, - "001462": { - "activation_energy_pred": 73.87707788436092, - "activation_energy_ref": 76.2145183137618, - "activation_energy_abs_error": 2.3374404294008855, - "enthalpy_of_reaction_pred": 59.72321614064276, - "enthalpy_of_reaction_ref": 62.5068030191178, - "enthalpy_of_reaction_abs_error": 2.7835868784750346 - }, - "004110": { - "activation_energy_pred": 55.489443654048955, - "activation_energy_ref": 56.62636903129169, - "activation_energy_abs_error": 1.1369253772427328, - "enthalpy_of_reaction_pred": 26.539898273651488, - "enthalpy_of_reaction_ref": 28.107183077489026, - "enthalpy_of_reaction_abs_error": 1.5672848038375378 - }, - "006647": { - "activation_energy_pred": 63.21382643544348, - "activation_energy_ref": 63.5776099957875, - "activation_energy_abs_error": 0.36378356034401804, - "enthalpy_of_reaction_pred": -10.471830884373048, - "enthalpy_of_reaction_ref": -10.672814717399888, - "enthalpy_of_reaction_abs_error": 0.20098383302683942 - }, - "010722": { - "activation_energy_pred": 103.27702459311695, - "activation_energy_ref": 107.71392254173406, - "activation_energy_abs_error": 4.436897948617116, - "enthalpy_of_reaction_pred": 33.55489896287327, - "enthalpy_of_reaction_ref": 36.07181252349983, - "enthalpy_of_reaction_abs_error": 2.5169135606265627 - }, - "007795": { - "activation_energy_pred": 85.66633265421842, - "activation_energy_ref": 90.1580330230936, - "activation_energy_abs_error": 4.491700368875172, - "enthalpy_of_reaction_pred": 4.571573482855456, - "enthalpy_of_reaction_ref": 4.493009085446829, - "enthalpy_of_reaction_abs_error": 0.07856439740862697 - }, - "003335": { - "activation_energy_pred": 46.492677120055305, - "activation_energy_ref": 52.742607114836574, - "activation_energy_abs_error": 6.249929994781269, - "enthalpy_of_reaction_pred": 23.927570569183445, - "enthalpy_of_reaction_ref": 15.12651359877782, - "enthalpy_of_reaction_abs_error": 8.801056970405625 - }, - "006475": { - "activation_energy_pred": 47.855141138337785, - "activation_energy_ref": 48.87202998777502, - "activation_energy_abs_error": 1.0168888494372368, - "enthalpy_of_reaction_pred": 12.813917791878339, - "enthalpy_of_reaction_ref": 13.845114952331642, - "enthalpy_of_reaction_abs_error": 1.0311971604533028 - }, - "010510": { - "activation_energy_pred": 96.47596453485312, - "activation_energy_ref": 95.79208251586533, - "activation_energy_abs_error": 0.6838820189877879, - "enthalpy_of_reaction_pred": 15.110964566498296, - "enthalpy_of_reaction_ref": 14.107415220700204, - "enthalpy_of_reaction_abs_error": 1.003549345798092 - }, - "003107": { - "activation_energy_pred": 66.46797603284358, - "activation_energy_ref": 68.0616581835784, - "activation_energy_abs_error": 1.5936821507348213, - "enthalpy_of_reaction_pred": -10.88845211311127, - "enthalpy_of_reaction_ref": -9.738347723177867, - "enthalpy_of_reaction_abs_error": 1.1501043899334036 - }, - "000782": { - "activation_energy_pred": 113.23089394989074, - "activation_energy_ref": 117.08059227542253, - "activation_energy_abs_error": 3.84969832553179, - "enthalpy_of_reaction_pred": 85.89153331838315, - "enthalpy_of_reaction_ref": 86.09488177963067, - "enthalpy_of_reaction_abs_error": 0.20334846124751493 - }, - "001650": { - "activation_energy_pred": 60.015977004077286, - "activation_energy_ref": 72.43476483385894, - "activation_energy_abs_error": 12.41878782978165, - "enthalpy_of_reaction_pred": 26.3484777091071, - "enthalpy_of_reaction_ref": 27.529297136556124, - "enthalpy_of_reaction_abs_error": 1.1808194274490234 - }, - "004322": { - "activation_energy_pred": 105.95691249685478, - "activation_energy_ref": 108.49469753663288, - "activation_energy_abs_error": 2.5377850397781003, - "enthalpy_of_reaction_pred": 71.1859299474163, - "enthalpy_of_reaction_ref": 73.95425167304347, - "enthalpy_of_reaction_abs_error": 2.7683217256271746 - }, - "000544": { - "activation_energy_pred": 88.61646135497722, - "activation_energy_ref": 91.77429204803775, - "activation_energy_abs_error": 3.157830693060532, - "enthalpy_of_reaction_pred": 40.91896068159258, - "enthalpy_of_reaction_ref": 39.14840213037678, - "enthalpy_of_reaction_abs_error": 1.7705585512157995 - }, - "001496": { - "activation_energy_pred": 73.34785632355488, - "activation_energy_ref": 73.10878967805183, - "activation_energy_abs_error": 0.23906664550304413, - "enthalpy_of_reaction_pred": 45.220293367427075, - "enthalpy_of_reaction_ref": 41.78046692858334, - "enthalpy_of_reaction_abs_error": 3.4398264388437383 - }, - "005036": { - "activation_energy_pred": 42.675525862170616, - "activation_energy_ref": 44.53628167344141, - "activation_energy_abs_error": 1.860755811270792, - "enthalpy_of_reaction_pred": 19.085756289277924, - "enthalpy_of_reaction_ref": 19.528371728170896, - "enthalpy_of_reaction_abs_error": 0.4426154388929717 - }, - "011604": { - "activation_energy_pred": 81.88296149598318, - "activation_energy_ref": 84.65918364192476, - "activation_energy_abs_error": 2.776222145941574, - "enthalpy_of_reaction_pred": 22.9704677464033, - "enthalpy_of_reaction_ref": 21.189656501461286, - "enthalpy_of_reaction_abs_error": 1.780811244942015 - }, - "007761": { - "activation_energy_pred": 181.15141426670016, - "activation_energy_ref": 191.01553598468308, - "activation_energy_abs_error": 9.864121717982925, - "enthalpy_of_reaction_pred": 162.27959860838018, - "enthalpy_of_reaction_ref": 177.665675399272, - "enthalpy_of_reaction_abs_error": 15.38607679089182 - }, - "002213": { - "activation_energy_pred": 62.65082477495889, - "activation_energy_ref": 63.10650878143497, - "activation_energy_abs_error": 0.4556840064760763, - "enthalpy_of_reaction_pred": 12.746357592608547, - "enthalpy_of_reaction_ref": 12.520933150750352, - "enthalpy_of_reaction_abs_error": 0.22542444185819477 - }, - "008729": { - "activation_energy_pred": 91.13870879379101, - "activation_energy_ref": 93.36311102594482, - "activation_energy_abs_error": 2.224402232153807, - "enthalpy_of_reaction_pred": 48.418142798764165, - "enthalpy_of_reaction_ref": 46.223873274429934, - "enthalpy_of_reaction_abs_error": 2.1942695243342314 - }, - "011436": { - "activation_energy_pred": 85.8014530526998, - "activation_energy_ref": 87.4289306026767, - "activation_energy_abs_error": 1.627477549976902, - "enthalpy_of_reaction_pred": 37.20314972259803, - "enthalpy_of_reaction_ref": 37.604515464714495, - "enthalpy_of_reaction_abs_error": 0.401365742116468 - }, - "006481": { - "activation_energy_pred": 106.47487402448314, - "activation_energy_ref": 110.20340872125234, - "activation_energy_abs_error": 3.728534696769202, - "enthalpy_of_reaction_pred": 44.25193051144015, - "enthalpy_of_reaction_ref": 44.265550627344055, - "enthalpy_of_reaction_abs_error": 0.013620115903904662 - }, - "007553": { - "activation_energy_pred": 85.70011275383877, - "activation_energy_ref": 88.61145628720988, - "activation_energy_abs_error": 2.9113435333711095, - "enthalpy_of_reaction_pred": 61.232060590642504, - "enthalpy_of_reaction_ref": 57.83507296687458, - "enthalpy_of_reaction_abs_error": 3.3969876237679273 - }, - "002021": { - "activation_energy_pred": 86.09421391616343, - "activation_energy_ref": 86.08334068855038, - "activation_energy_abs_error": 0.010873227613046765, - "enthalpy_of_reaction_pred": 71.77145167428534, - "enthalpy_of_reaction_ref": 72.47016439901199, - "enthalpy_of_reaction_abs_error": 0.6987127247266471 - }, - "000776": { - "activation_energy_pred": 88.77410181987216, - "activation_energy_ref": 94.43625133379828, - "activation_energy_abs_error": 5.662149513926124, - "enthalpy_of_reaction_pred": 58.608472852938576, - "enthalpy_of_reaction_ref": 61.8689133694279, - "enthalpy_of_reaction_abs_error": 3.260440516489325 - }, - "005204": { - "activation_energy_pred": 44.90501243757899, - "activation_energy_ref": 47.15426032774849, - "activation_energy_abs_error": 2.2492478901694994, - "enthalpy_of_reaction_pred": 31.032651524059474, - "enthalpy_of_reaction_ref": 32.95806921151234, - "enthalpy_of_reaction_abs_error": 1.925417687452864 - }, - "007137": { - "activation_energy_pred": 103.65986572220572, - "activation_energy_ref": 109.80834966691327, - "activation_energy_abs_error": 6.14848394470755, - "enthalpy_of_reaction_pred": 36.257306933024665, - "enthalpy_of_reaction_ref": 38.11440284998389, - "enthalpy_of_reaction_abs_error": 1.8570959169592243 - }, - "010180": { - "activation_energy_pred": 97.09526636137161, - "activation_energy_ref": 102.75665284786373, - "activation_energy_abs_error": 5.66138648649212, - "enthalpy_of_reaction_pred": 58.30445195629727, - "enthalpy_of_reaction_ref": 58.58841105236206, - "enthalpy_of_reaction_abs_error": 0.2839590960647911 - }, - "008943": { - "activation_energy_pred": 58.01169109286275, - "activation_energy_ref": 59.41393242854974, - "activation_energy_abs_error": 1.4022413356869947, - "enthalpy_of_reaction_pred": 48.17042206818587, - "enthalpy_of_reaction_ref": 47.96036499275942, - "enthalpy_of_reaction_abs_error": 0.21005707542644814 - }, - "009891": { - "activation_energy_pred": 83.79716714151436, - "activation_energy_ref": 77.31846695116838, - "activation_energy_abs_error": 6.4787001903459895, - "enthalpy_of_reaction_pred": 23.465909207618097, - "enthalpy_of_reaction_ref": 22.139259776711697, - "enthalpy_of_reaction_abs_error": 1.3266494309064 - }, - "011052": { - "activation_energy_pred": 46.21117628982756, - "activation_energy_ref": 47.4487114820804, - "activation_energy_abs_error": 1.2375351922528353, - "enthalpy_of_reaction_pred": 20.403180174762383, - "enthalpy_of_reaction_ref": 21.666274653427536, - "enthalpy_of_reaction_abs_error": 1.2630944786651526 - }, - "003597": { - "activation_energy_pred": 101.75692010988132, - "activation_energy_ref": 105.79231384105515, - "activation_energy_abs_error": 4.035393731173826, - "enthalpy_of_reaction_pred": 70.47654785524355, - "enthalpy_of_reaction_ref": 74.63697731227148, - "enthalpy_of_reaction_abs_error": 4.160429457027931 - }, - "002445": { - "activation_energy_pred": 98.42395028003375, - "activation_energy_ref": 103.2397697387496, - "activation_energy_abs_error": 4.8158194587158505, - "enthalpy_of_reaction_pred": 28.634264450520277, - "enthalpy_of_reaction_ref": 24.71292101533618, - "enthalpy_of_reaction_abs_error": 3.921343435184099 - }, - "000312": { - "activation_energy_pred": 63.40524699998787, - "activation_energy_ref": 72.72060260517173, - "activation_energy_abs_error": 9.315355605183868, - "enthalpy_of_reaction_pred": 53.02349638126907, - "enthalpy_of_reaction_ref": 52.29165962152183, - "enthalpy_of_reaction_abs_error": 0.7318367597472388 - }, - "005660": { - "activation_energy_pred": 82.04060196090722, - "activation_energy_ref": 83.58465434191748, - "activation_energy_abs_error": 1.5440523810102604, - "enthalpy_of_reaction_pred": 84.30386863590684, - "enthalpy_of_reaction_ref": 77.23613250281778, - "enthalpy_of_reaction_abs_error": 7.067736133089056 - }, - "000120": { - "activation_energy_pred": 89.83254494157154, - "activation_energy_ref": 92.90093192917993, - "activation_energy_abs_error": 3.068386987608392, - "enthalpy_of_reaction_pred": 86.20681424826034, - "enthalpy_of_reaction_ref": 79.55446717390441, - "enthalpy_of_reaction_abs_error": 6.65234707435593 - }, - "005452": { - "activation_energy_pred": 104.49310817968217, - "activation_energy_ref": 111.56548939549248, - "activation_energy_abs_error": 7.07238121581031, - "enthalpy_of_reaction_pred": 70.39772762279608, - "enthalpy_of_reaction_ref": 67.72730307574966, - "enthalpy_of_reaction_abs_error": 2.670424547046423 - }, - "004580": { - "activation_energy_pred": 68.08942081494024, - "activation_energy_ref": 69.94856943935156, - "activation_energy_abs_error": 1.8591486244113185, - "enthalpy_of_reaction_pred": 66.89585729478858, - "enthalpy_of_reaction_ref": 64.60298986910493, - "enthalpy_of_reaction_abs_error": 2.292867425683653 - }, - "007305": { - "activation_energy_pred": 98.34513004755718, - "activation_energy_ref": 96.96591154695489, - "activation_energy_abs_error": 1.379218500602292, - "enthalpy_of_reaction_pred": 62.22294351304299, - "enthalpy_of_reaction_ref": 62.82808352826396, - "enthalpy_of_reaction_abs_error": 0.605140015220968 - }, - "011260": { - "activation_energy_pred": 86.2293343146448, - "activation_energy_ref": 89.13099539538962, - "activation_energy_abs_error": 2.901661080744816, - "enthalpy_of_reaction_pred": 85.35105172434123, - "enthalpy_of_reaction_ref": 87.89524461017572, - "enthalpy_of_reaction_abs_error": 2.544192885834491 - }, - "002677": { - "activation_energy_pred": 57.57254979771096, - "activation_energy_ref": 59.66945697530173, - "activation_energy_abs_error": 2.096907177590765, - "enthalpy_of_reaction_pred": -2.9839088003791403, - "enthalpy_of_reaction_ref": -1.237049918010598, - "enthalpy_of_reaction_abs_error": 1.7468588823685423 - }, - "007598": { - "activation_energy_pred": 73.75321751905722, - "activation_energy_ref": 76.72751343960408, - "activation_energy_abs_error": 2.974295920546865, - "enthalpy_of_reaction_pred": 67.08727785933297, - "enthalpy_of_reaction_ref": 70.56144907229464, - "enthalpy_of_reaction_abs_error": 3.4741712129616644 - }, - "003904": { - "activation_energy_pred": 80.11513628216926, - "activation_energy_ref": 81.68618028322817, - "activation_energy_abs_error": 1.5710440010589082, - "enthalpy_of_reaction_pred": -3.073989066062495, - "enthalpy_of_reaction_ref": -4.715922844567103, - "enthalpy_of_reaction_abs_error": 1.6419337785046082 - }, - "009402": { - "activation_energy_pred": 79.65347492057481, - "activation_energy_ref": 75.59479832573561, - "activation_energy_abs_error": 4.0586765948391985, - "enthalpy_of_reaction_pred": 26.708798771782313, - "enthalpy_of_reaction_ref": 24.00490843949956, - "enthalpy_of_reaction_abs_error": 2.7038903322827537 - }, - "003138": { - "activation_energy_pred": 96.19446370465448, - "activation_energy_ref": 97.63690006113029, - "activation_energy_abs_error": 1.4424363564758096, - "enthalpy_of_reaction_pred": 71.1183697481465, - "enthalpy_of_reaction_ref": 72.89986617938848, - "enthalpy_of_reaction_abs_error": 1.781496431241976 - }, - "006678": { - "activation_energy_pred": 36.55006779645919, - "activation_energy_ref": 34.74581163469702, - "activation_energy_abs_error": 1.8042561617621686, - "enthalpy_of_reaction_pred": 0.3603210626752116, - "enthalpy_of_reaction_ref": 1.3107786389882676, - "enthalpy_of_reaction_abs_error": 0.950457576313056 - }, - "009630": { - "activation_energy_pred": 67.83044005112606, - "activation_energy_ref": 69.96050071582431, - "activation_energy_abs_error": 2.1300606646982487, - "enthalpy_of_reaction_pred": 53.958079137606546, - "enthalpy_of_reaction_ref": 55.23767549303011, - "enthalpy_of_reaction_abs_error": 1.279596355423564 - }, - "004913": { - "activation_energy_pred": 94.08883749454981, - "activation_energy_ref": 92.31480503207422, - "activation_energy_abs_error": 1.7740324624755885, - "enthalpy_of_reaction_pred": 26.94525946918293, - "enthalpy_of_reaction_ref": 27.35406010222505, - "enthalpy_of_reaction_abs_error": 0.40880063304211944 - }, - "010379": { - "activation_energy_pred": 69.72212563024368, - "activation_energy_ref": 69.54541080677882, - "activation_energy_abs_error": 0.176714823464863, - "enthalpy_of_reaction_pred": 58.95753388243611, - "enthalpy_of_reaction_ref": 51.765039445715956, - "enthalpy_of_reaction_abs_error": 7.192494436720153 - }, - "008386": { - "activation_energy_pred": 113.54617487973883, - "activation_energy_ref": 121.0932008329255, - "activation_energy_abs_error": 7.547025953186676, - "enthalpy_of_reaction_pred": 39.151135467749555, - "enthalpy_of_reaction_ref": 38.253458630584646, - "enthalpy_of_reaction_abs_error": 0.8976768371649086 - }, - "009254": { - "activation_energy_pred": 45.80581509426702, - "activation_energy_ref": 46.35504653234966, - "activation_energy_abs_error": 0.5492314380826429, - "enthalpy_of_reaction_pred": 13.17423885455355, - "enthalpy_of_reaction_ref": 13.80921105784364, - "enthalpy_of_reaction_abs_error": 0.63497220329009 - }, - "001039": { - "activation_energy_pred": 64.35108978953212, - "activation_energy_ref": 64.71216302213725, - "activation_energy_abs_error": 0.36107323260512203, - "enthalpy_of_reaction_pred": 54.284620100661414, - "enthalpy_of_reaction_ref": 50.9154649420816, - "enthalpy_of_reaction_abs_error": 3.369155158579815 - }, - "001805": { - "activation_energy_pred": 81.09475917133386, - "activation_energy_ref": 82.81446932198014, - "activation_energy_abs_error": 1.7197101506462786, - "enthalpy_of_reaction_pred": 80.30655684671365, - "enthalpy_of_reaction_ref": 81.69409800923313, - "enthalpy_of_reaction_abs_error": 1.387541162519483 - }, - "005499": { - "activation_energy_pred": 118.44428932564915, - "activation_energy_ref": 122.09261750263977, - "activation_energy_abs_error": 3.648328176990617, - "enthalpy_of_reaction_pred": 28.499144052009797, - "enthalpy_of_reaction_ref": 26.133068841299973, - "enthalpy_of_reaction_abs_error": 2.3660752107098233 - }, - "004779": { - "activation_energy_pred": 99.09955227255705, - "activation_energy_ref": 101.62359040751471, - "activation_energy_abs_error": 2.5240381349576637, - "enthalpy_of_reaction_pred": 77.97572997244424, - "enthalpy_of_reaction_ref": 80.24958010070259, - "enthalpy_of_reaction_abs_error": 2.2738501282583456 - }, - "008988": { - "activation_energy_pred": 95.98052307366743, - "activation_energy_ref": 98.45411754198722, - "activation_energy_abs_error": 2.4735944683197886, - "enthalpy_of_reaction_pred": 58.529652620462, - "enthalpy_of_reaction_ref": 60.18967636648449, - "enthalpy_of_reaction_abs_error": 1.660023746022489 - }, - "011099": { - "activation_energy_pred": 76.14034455938963, - "activation_energy_ref": 78.60115782785579, - "activation_energy_abs_error": 2.460813268466154, - "enthalpy_of_reaction_pred": 61.16450039137271, - "enthalpy_of_reaction_ref": 55.48812562189414, - "enthalpy_of_reaction_abs_error": 5.676374769478571 - }, - "010977": { - "activation_energy_pred": 64.90283141678083, - "activation_energy_ref": 68.85682849635486, - "activation_energy_abs_error": 3.9539970795740373, - "enthalpy_of_reaction_pred": -36.527547730045626, - "enthalpy_of_reaction_ref": -36.67547347783693, - "enthalpy_of_reaction_abs_error": 0.14792574779130518 - }, - "009066": { - "activation_energy_pred": 88.59394128856366, - "activation_energy_ref": 99.27148116973694, - "activation_energy_abs_error": 10.677539881173288, - "enthalpy_of_reaction_pred": 47.08945888010203, - "enthalpy_of_reaction_ref": 53.40303841003333, - "enthalpy_of_reaction_abs_error": 6.313579529931303 - }, - "006812": { - "activation_energy_pred": 73.04383542688447, - "activation_energy_ref": 73.97889465946355, - "activation_energy_abs_error": 0.9350592325790785, - "enthalpy_of_reaction_pred": 46.77417795025394, - "enthalpy_of_reaction_ref": 46.62588425501599, - "enthalpy_of_reaction_abs_error": 0.14829369523795322 - }, - "008372": { - "activation_energy_pred": 82.80628421911388, - "activation_energy_ref": 83.47152882060618, - "activation_energy_abs_error": 0.6652446014923044, - "enthalpy_of_reaction_pred": 67.96556044963654, - "enthalpy_of_reaction_ref": 66.33999796494027, - "enthalpy_of_reaction_abs_error": 1.6255624846962746 - }, - "002648": { - "activation_energy_pred": 128.34185851638904, - "activation_energy_ref": 132.10313791208318, - "activation_energy_abs_error": 3.761279395694146, - "enthalpy_of_reaction_pred": 67.9880805160501, - "enthalpy_of_reaction_ref": 66.00811951138894, - "enthalpy_of_reaction_abs_error": 1.9799610046611633 - }, - "000923": { - "activation_energy_pred": 69.56448516531964, - "activation_energy_ref": 70.4572302319284, - "activation_energy_abs_error": 0.892745066608768, - "enthalpy_of_reaction_pred": 30.80745085986564, - "enthalpy_of_reaction_ref": 28.457488157757325, - "enthalpy_of_reaction_abs_error": 2.3499627021083143 - }, - "007108": { - "activation_energy_pred": 87.1526570378046, - "activation_energy_ref": 89.17075489618583, - "activation_energy_abs_error": 2.018097858381225, - "enthalpy_of_reaction_pred": 78.54999166613561, - "enthalpy_of_reaction_ref": 81.79229489242425, - "enthalpy_of_reaction_abs_error": 3.242303226288641 - }, - "007934": { - "activation_energy_pred": 52.49427482043393, - "activation_energy_ref": 55.90369306560024, - "activation_energy_abs_error": 3.4094182451663073, - "enthalpy_of_reaction_pred": 51.773632695083506, - "enthalpy_of_reaction_ref": 50.68423636895022, - "enthalpy_of_reaction_abs_error": 1.0893963261332829 - }, - "008140": { - "activation_energy_pred": 77.64918900938937, - "activation_energy_ref": 79.25581810687436, - "activation_energy_abs_error": 1.6066290974849835, - "enthalpy_of_reaction_pred": 39.1849155673699, - "enthalpy_of_reaction_ref": 34.44367612514179, - "enthalpy_of_reaction_abs_error": 4.741239442228107 - }, - "010983": { - "activation_energy_pred": 76.5907458877191, - "activation_energy_ref": 80.86531119936262, - "activation_energy_abs_error": 4.274565311643528, - "enthalpy_of_reaction_pred": 40.33343895469443, - "enthalpy_of_reaction_ref": 41.56218996227835, - "enthalpy_of_reaction_abs_error": 1.2287510075839236 - }, - "011851": { - "activation_energy_pred": 52.83207581672468, - "activation_energy_ref": 55.4177139159292, - "activation_energy_abs_error": 2.585638099204516, - "enthalpy_of_reaction_pred": 28.803164948680205, - "enthalpy_of_reaction_ref": 23.523227604018757, - "enthalpy_of_reaction_abs_error": 5.279937344661448 - }, - "009092": { - "activation_energy_pred": 75.55482283252059, - "activation_energy_ref": 77.1093544466712, - "activation_energy_abs_error": 1.5545316141506191, - "enthalpy_of_reaction_pred": -11.913115135161206, - "enthalpy_of_reaction_ref": -11.021166423568502, - "enthalpy_of_reaction_abs_error": 0.8919487115927041 - }, - "000749": { - "activation_energy_pred": 126.49521307009854, - "activation_energy_ref": 130.37806090450613, - "activation_energy_abs_error": 3.8828478344075847, - "enthalpy_of_reaction_pred": 91.0261084616941, - "enthalpy_of_reaction_ref": 96.29837508776109, - "enthalpy_of_reaction_abs_error": 5.272266626066994 - }, - "011409": { - "activation_energy_pred": 104.26790751551744, - "activation_energy_ref": 106.417380586121, - "activation_energy_abs_error": 2.1494730706035625, - "enthalpy_of_reaction_pred": 17.07021034488571, - "enthalpy_of_reaction_ref": 15.351752343209228, - "enthalpy_of_reaction_abs_error": 1.7184580016764812 - }, - "002822": { - "activation_energy_pred": 120.5611755689606, - "activation_energy_ref": 125.28311745688552, - "activation_energy_abs_error": 4.721941887924913, - "enthalpy_of_reaction_pred": 69.81220589589793, - "enthalpy_of_reaction_ref": 68.86879453680012, - "enthalpy_of_reaction_abs_error": 0.9434113590978086 - }, - "008524": { - "activation_energy_pred": 107.19551614986267, - "activation_energy_ref": 116.5780338239856, - "activation_energy_abs_error": 9.382517674122937, - "enthalpy_of_reaction_pred": 83.5944865437632, - "enthalpy_of_reaction_ref": 91.1259246848058, - "enthalpy_of_reaction_abs_error": 7.5314381410425995 - }, - "008716": { - "activation_energy_pred": 75.6674231645884, - "activation_energy_ref": 76.54283759646933, - "activation_energy_abs_error": 0.8754144318809267, - "enthalpy_of_reaction_pred": 68.6636825085734, - "enthalpy_of_reaction_ref": 70.85231852825382, - "enthalpy_of_reaction_abs_error": 2.188636019680416 - }, - "005835": { - "activation_energy_pred": 54.746281462255865, - "activation_energy_ref": 55.16229416325223, - "activation_energy_abs_error": 0.4160127009963617, - "enthalpy_of_reaction_pred": 44.004209780861856, - "enthalpy_of_reaction_ref": 42.76262445290922, - "enthalpy_of_reaction_abs_error": 1.2415853279526345 - }, - "005009": { - "activation_energy_pred": 75.32962216835585, - "activation_energy_ref": 74.8802319157403, - "activation_energy_abs_error": 0.449390252615558, - "enthalpy_of_reaction_pred": -10.550651116849622, - "enthalpy_of_reaction_ref": -11.651053821726236, - "enthalpy_of_reaction_abs_error": 1.1004027048766147 - }, - "000127": { - "activation_energy_pred": 67.47011898845085, - "activation_energy_ref": 68.10837299915147, - "activation_energy_abs_error": 0.6382540107006207, - "enthalpy_of_reaction_pred": 39.860517559951404, - "enthalpy_of_reaction_ref": 37.83809060938074, - "enthalpy_of_reaction_abs_error": 2.0224269505706616 - }, - "005455": { - "activation_energy_pred": 103.68238578864839, - "activation_energy_ref": 106.44186757368152, - "activation_energy_abs_error": 2.759481785033131, - "enthalpy_of_reaction_pred": 30.46964986360399, - "enthalpy_of_reaction_ref": 31.710216341831256, - "enthalpy_of_reaction_abs_error": 1.2405664782272652 - }, - "004587": { - "activation_energy_pred": 90.12530580497696, - "activation_energy_ref": 90.05295330251101, - "activation_energy_abs_error": 0.0723525024659466, - "enthalpy_of_reaction_pred": 22.09218515609973, - "enthalpy_of_reaction_ref": 21.99343316911836, - "enthalpy_of_reaction_abs_error": 0.09875198698136955 - }, - "007302": { - "activation_energy_pred": 50.4224287099787, - "activation_energy_ref": 53.156066879833816, - "activation_energy_abs_error": 2.733638169855112, - "enthalpy_of_reaction_pred": 44.36453084353707, - "enthalpy_of_reaction_ref": 45.807065558299655, - "enthalpy_of_reaction_abs_error": 1.442534714762587 - }, - "011267": { - "activation_energy_pred": 69.72212563024368, - "activation_energy_ref": 71.55040792055661, - "activation_energy_abs_error": 1.8282822903129272, - "enthalpy_of_reaction_pred": 61.0519000593049, - "enthalpy_of_reaction_ref": 59.11985163029749, - "enthalpy_of_reaction_abs_error": 1.9320484290074091 - }, - "002670": { - "activation_energy_pred": 61.08568015892524, - "activation_energy_ref": 62.149184002380935, - "activation_energy_abs_error": 1.0635038434556918, - "enthalpy_of_reaction_pred": 51.05299056968943, - "enthalpy_of_reaction_ref": 46.02210137549264, - "enthalpy_of_reaction_abs_error": 5.030889194196789 - }, - "009298": { - "activation_energy_pred": 65.73607387425727, - "activation_energy_ref": 69.05867632391164, - "activation_energy_abs_error": 3.3226024496543687, - "enthalpy_of_reaction_pred": 30.60477026211447, - "enthalpy_of_reaction_ref": 36.690179224620806, - "enthalpy_of_reaction_abs_error": 6.085408962506335 - }, - "008944": { - "activation_energy_pred": 111.36172843718668, - "activation_energy_ref": 117.26403242704691, - "activation_energy_abs_error": 5.902303989860229, - "enthalpy_of_reaction_pred": 29.99672846883186, - "enthalpy_of_reaction_ref": 31.343724466947606, - "enthalpy_of_reaction_abs_error": 1.3469959981157444 - }, - "010187": { - "activation_energy_pred": 121.67591885663569, - "activation_energy_ref": 122.41158394521335, - "activation_energy_abs_error": 0.7356650885776617, - "enthalpy_of_reaction_pred": 50.48998890921939, - "enthalpy_of_reaction_ref": 46.1122970112192, - "enthalpy_of_reaction_abs_error": 4.377691898000194 - }, - "007130": { - "activation_energy_pred": 86.67973564303247, - "activation_energy_ref": 86.85399703087751, - "activation_energy_abs_error": 0.17426138784503564, - "enthalpy_of_reaction_pred": 15.358685297105694, - "enthalpy_of_reaction_ref": 15.773896336992038, - "enthalpy_of_reaction_abs_error": 0.4152110398863442 - }, - "011055": { - "activation_energy_pred": 63.9344685607939, - "activation_energy_ref": 65.34063639052329, - "activation_energy_abs_error": 1.4061678297293838, - "enthalpy_of_reaction_pred": 39.59027676290134, - "enthalpy_of_reaction_ref": 36.52165045464062, - "enthalpy_of_reaction_abs_error": 3.0686263082607184 - }, - "009896": { - "activation_energy_pred": 109.47004285806906, - "activation_energy_ref": 112.21323753238539, - "activation_energy_abs_error": 2.743194674316328, - "enthalpy_of_reaction_pred": 35.73934540542541, - "enthalpy_of_reaction_ref": 35.68452636594884, - "enthalpy_of_reaction_abs_error": 0.05481903947656974 - }, - "003590": { - "activation_energy_pred": 88.83040198593517, - "activation_energy_ref": 87.78358520189067, - "activation_energy_abs_error": 1.0468167840444949, - "enthalpy_of_reaction_pred": 58.91249374957988, - "enthalpy_of_reaction_ref": 55.14800539644784, - "enthalpy_of_reaction_abs_error": 3.7644883531320374 - }, - "008178": { - "activation_energy_pred": 79.74355518625816, - "activation_energy_ref": 82.16219979120069, - "activation_energy_abs_error": 2.4186446049425285, - "enthalpy_of_reaction_pred": 69.29424436829868, - "enthalpy_of_reaction_ref": 74.54990221827757, - "enthalpy_of_reaction_abs_error": 5.255657849978888 - }, - "011869": { - "activation_energy_pred": 98.70545111026149, - "activation_energy_ref": 102.1856303543027, - "activation_energy_abs_error": 3.48017924404121, - "enthalpy_of_reaction_pred": 62.042782981705386, - "enthalpy_of_reaction_ref": 61.046533242828446, - "enthalpy_of_reaction_abs_error": 0.9962497388769407 - }, - "002442": { - "activation_energy_pred": 94.11135756099247, - "activation_energy_ref": 97.85621517905383, - "activation_energy_abs_error": 3.74485761806136, - "enthalpy_of_reaction_pred": 49.65674645177205, - "enthalpy_of_reaction_ref": 53.31715357603389, - "enthalpy_of_reaction_abs_error": 3.6604071242618375 - }, - "000315": { - "activation_energy_pred": 72.15429280340322, - "activation_energy_ref": 72.83567409604439, - "activation_energy_abs_error": 0.6813812926411629, - "enthalpy_of_reaction_pred": 53.05727648088941, - "enthalpy_of_reaction_ref": 51.98045616110903, - "enthalpy_of_reaction_abs_error": 1.0768203197803814 - }, - "005667": { - "activation_energy_pred": 45.839595193916466, - "activation_energy_ref": 45.86284499889007, - "activation_energy_abs_error": 0.023249804973602295, - "enthalpy_of_reaction_pred": 8.670225570938783, - "enthalpy_of_reaction_ref": 7.998982701887144, - "enthalpy_of_reaction_abs_error": 0.671242869051639 - }, - "006486": { - "activation_energy_pred": 69.60952529814676, - "activation_energy_ref": 72.46310435293708, - "activation_energy_abs_error": 2.853579054790316, - "enthalpy_of_reaction_pred": 19.41229725233279, - "enthalpy_of_reaction_ref": 20.722912838245975, - "enthalpy_of_reaction_abs_error": 1.3106155859131832 - }, - "011431": { - "activation_energy_pred": 102.03842094013817, - "activation_energy_ref": 105.18531955647632, - "activation_energy_abs_error": 3.1468986163381487, - "enthalpy_of_reaction_pred": 16.574768883670913, - "enthalpy_of_reaction_ref": 16.51968272269005, - "enthalpy_of_reaction_abs_error": 0.0550861609808635 - }, - "007554": { - "activation_energy_pred": 82.64864375421894, - "activation_energy_ref": 98.40524484688649, - "activation_energy_abs_error": 15.756601092667552, - "enthalpy_of_reaction_pred": 67.1323179921892, - "enthalpy_of_reaction_ref": 52.86714351904811, - "enthalpy_of_reaction_abs_error": 14.265174473141087 - }, - "002026": { - "activation_energy_pred": 100.45075625766185, - "activation_energy_ref": 104.92694843854406, - "activation_energy_abs_error": 4.476192180882208, - "enthalpy_of_reaction_pred": 20.695941038167803, - "enthalpy_of_reaction_ref": 21.40724992172909, - "enthalpy_of_reaction_abs_error": 0.7113088835612871 - }, - "000771": { - "activation_energy_pred": 111.55314900176018, - "activation_energy_ref": 112.03147716078092, - "activation_energy_abs_error": 0.478328159020748, - "enthalpy_of_reaction_pred": 71.77145167428534, - "enthalpy_of_reaction_ref": 73.45919264981057, - "enthalpy_of_reaction_abs_error": 1.6877409755252302 - }, - "005203": { - "activation_energy_pred": 62.31302377872635, - "activation_energy_ref": 66.17204104422126, - "activation_energy_abs_error": 3.859017265494913, - "enthalpy_of_reaction_pred": 48.868544127151836, - "enthalpy_of_reaction_ref": 52.38362577510998, - "enthalpy_of_reaction_abs_error": 3.515081647958141 - }, - "000543": { - "activation_energy_pred": 71.83901187355514, - "activation_energy_ref": 75.08857634867309, - "activation_energy_abs_error": 3.2495644751179498, - "enthalpy_of_reaction_pred": 39.13987543454277, - "enthalpy_of_reaction_ref": 37.27930065951659, - "enthalpy_of_reaction_abs_error": 1.8605747750261799 - }, - "001491": { - "activation_energy_pred": 75.21702183625894, - "activation_energy_ref": 75.02094990611658, - "activation_energy_abs_error": 0.19607193014235236, - "enthalpy_of_reaction_pred": -3.828411291062366, - "enthalpy_of_reaction_ref": -4.02718039372121, - "enthalpy_of_reaction_abs_error": 0.19876910265884362 - }, - "005031": { - "activation_energy_pred": 69.83472596232605, - "activation_energy_ref": 72.60428098999546, - "activation_energy_abs_error": 2.769555027669412, - "enthalpy_of_reaction_pred": 63.97950869363558, - "enthalpy_of_reaction_ref": 66.88460394213325, - "enthalpy_of_reaction_abs_error": 2.9050952484976733 - }, - "011603": { - "activation_energy_pred": 113.52365481332527, - "activation_energy_ref": 119.36449123581406, - "activation_energy_abs_error": 5.840836422488792, - "enthalpy_of_reaction_pred": -7.544222250056919, - "enthalpy_of_reaction_ref": -8.178777776600327, - "enthalpy_of_reaction_abs_error": 0.6345555265434086 - }, - "007766": { - "activation_energy_pred": 136.5391626925557, - "activation_energy_ref": 143.3097141139733, - "activation_energy_abs_error": 6.770551421417622, - "enthalpy_of_reaction_pred": 105.10114997299388, - "enthalpy_of_reaction_ref": 100.6036376125121, - "enthalpy_of_reaction_abs_error": 4.497512360481778 - }, - "002214": { - "activation_energy_pred": 88.23362022585934, - "activation_energy_ref": 88.49298746019485, - "activation_energy_abs_error": 0.2593672343355138, - "enthalpy_of_reaction_pred": 81.68028089820291, - "enthalpy_of_reaction_ref": 77.54079072587774, - "enthalpy_of_reaction_abs_error": 4.139490172325168 - }, - "006472": { - "activation_energy_pred": 103.32206472597318, - "activation_energy_ref": 105.93561974316253, - "activation_energy_abs_error": 2.6135550171893556, - "enthalpy_of_reaction_pred": 29.884128136734944, - "enthalpy_of_reaction_ref": 30.984653079591226, - "enthalpy_of_reaction_abs_error": 1.100524942856282 - }, - "010517": { - "activation_energy_pred": 75.2395419026725, - "activation_energy_ref": 78.09457101672888, - "activation_energy_abs_error": 2.8550291140563786, - "enthalpy_of_reaction_pred": 17.993533068016404, - "enthalpy_of_reaction_ref": 19.336405480135, - "enthalpy_of_reaction_abs_error": 1.342872412118595 - }, - "003100": { - "activation_energy_pred": 68.99022347165737, - "activation_energy_ref": 71.60430426808307, - "activation_energy_abs_error": 2.6140807964256965, - "enthalpy_of_reaction_pred": 24.963493624411058, - "enthalpy_of_reaction_ref": 30.040970481582917, - "enthalpy_of_reaction_abs_error": 5.07747685717186 - }, - "000785": { - "activation_energy_pred": 85.73389285345911, - "activation_energy_ref": 88.17252754513174, - "activation_energy_abs_error": 2.4386346916726325, - "enthalpy_of_reaction_pred": 52.381674488366116, - "enthalpy_of_reaction_ref": 56.901950850879075, - "enthalpy_of_reaction_abs_error": 4.520276362512959 - }, - "001657": { - "activation_energy_pred": 77.60414887656225, - "activation_energy_ref": 79.05671136607998, - "activation_energy_abs_error": 1.4525624895177316, - "enthalpy_of_reaction_pred": 14.502922773215687, - "enthalpy_of_reaction_ref": 14.24641414891812, - "enthalpy_of_reaction_abs_error": 0.2565086242975667 - }, - "004325": { - "activation_energy_pred": 78.88779266239726, - "activation_energy_ref": 81.72286316790269, - "activation_energy_abs_error": 2.8350705055054277, - "enthalpy_of_reaction_pred": 48.373102665966144, - "enthalpy_of_reaction_ref": 50.45052662346279, - "enthalpy_of_reaction_abs_error": 2.0774239574966487 - }, - "001465": { - "activation_energy_pred": 95.76658244270948, - "activation_energy_ref": 101.19932417679229, - "activation_energy_abs_error": 5.432741734082811, - "enthalpy_of_reaction_pred": 57.854050627938705, - "enthalpy_of_reaction_ref": 46.081518425635295, - "enthalpy_of_reaction_abs_error": 11.77253220230341 - }, - "004117": { - "activation_energy_pred": 88.16606002661865, - "activation_energy_ref": 90.69390275099431, - "activation_energy_abs_error": 2.5278427243756596, - "enthalpy_of_reaction_pred": 0.24772073060739785, - "enthalpy_of_reaction_ref": 0.31516066048061475, - "enthalpy_of_reaction_abs_error": 0.0674399298732169 - }, - "006640": { - "activation_energy_pred": 56.592926908517256, - "activation_energy_ref": 64.42590337619185, - "activation_energy_abs_error": 7.832976467674598, - "enthalpy_of_reaction_pred": 12.566197061270941, - "enthalpy_of_reaction_ref": 13.241354537662119, - "enthalpy_of_reaction_abs_error": 0.6751574763911776 - }, - "007792": { - "activation_energy_pred": 60.93929972720798, - "activation_energy_ref": 60.12942177944933, - "activation_energy_abs_error": 0.8098779477586504, - "enthalpy_of_reaction_pred": 34.43318155317684, - "enthalpy_of_reaction_ref": 36.15982844235259, - "enthalpy_of_reaction_abs_error": 1.726646889175754 - }, - "010725": { - "activation_energy_pred": 104.718308843876, - "activation_energy_ref": 107.73702543167747, - "activation_energy_abs_error": 3.018716587801464, - "enthalpy_of_reaction_pred": 51.1655909018009, - "enthalpy_of_reaction_ref": 52.4757564617903, - "enthalpy_of_reaction_abs_error": 1.3101655599894002 - }, - "009608": { - "activation_energy_pred": 70.10496675933246, - "activation_energy_ref": 70.21069463252206, - "activation_energy_abs_error": 0.10572787318960764, - "enthalpy_of_reaction_pred": 37.09054939050111, - "enthalpy_of_reaction_ref": 33.65291776860249, - "enthalpy_of_reaction_abs_error": 3.4376316218986176 - }, - "003332": { - "activation_energy_pred": 59.91463670518715, - "activation_energy_ref": 64.94375178564223, - "activation_energy_abs_error": 5.029115080455085, - "enthalpy_of_reaction_pred": 56.17630567980814, - "enthalpy_of_reaction_ref": 58.730152573407395, - "enthalpy_of_reaction_abs_error": 2.553846893599257 - }, - "001001": { - "activation_energy_pred": 150.1638028754678, - "activation_energy_ref": 146.60637517584837, - "activation_energy_abs_error": 3.5574276996194385, - "enthalpy_of_reaction_pred": 50.962910304020625, - "enthalpy_of_reaction_ref": 46.72713641898008, - "enthalpy_of_reaction_abs_error": 4.235773885040544 - }, - "004573": { - "activation_energy_pred": 92.6813333434402, - "activation_energy_ref": 93.46998209779849, - "activation_energy_abs_error": 0.7886487543582916, - "enthalpy_of_reaction_pred": 79.6647349538107, - "enthalpy_of_reaction_ref": 68.98398939601611, - "enthalpy_of_reaction_abs_error": 10.68074555779458 - }, - "010341": { - "activation_energy_pred": 73.84329778474057, - "activation_energy_ref": 86.62190764033585, - "activation_energy_abs_error": 12.778609855595278, - "enthalpy_of_reaction_pred": 42.49536533083301, - "enthalpy_of_reaction_ref": 43.941634515766054, - "enthalpy_of_reaction_abs_error": 1.446269184933044 - }, - "011293": { - "activation_energy_pred": 71.77145167428534, - "activation_energy_ref": 71.81994745167322, - "activation_energy_abs_error": 0.048495777387870476, - "enthalpy_of_reaction_pred": 37.315750054694945, - "enthalpy_of_reaction_ref": 39.198209814494476, - "enthalpy_of_reaction_abs_error": 1.8824597597995307 - }, - "006224": { - "activation_energy_pred": 59.46423537682858, - "activation_energy_ref": 60.958308049535844, - "activation_energy_abs_error": 1.4940726727072615, - "enthalpy_of_reaction_pred": 38.070172279694816, - "enthalpy_of_reaction_ref": 34.555031065799994, - "enthalpy_of_reaction_abs_error": 3.5151412138948217 - }, - "003756": { - "activation_energy_pred": 64.41864998880192, - "activation_energy_ref": 65.21980837892625, - "activation_energy_abs_error": 0.8011583901243284, - "enthalpy_of_reaction_pred": 60.73661912942771, - "enthalpy_of_reaction_ref": 61.032919801800745, - "enthalpy_of_reaction_abs_error": 0.2963006723730359 - }, - "002684": { - "activation_energy_pred": 85.68885272063198, - "activation_energy_ref": 90.54530976797105, - "activation_energy_abs_error": 4.856457047339063, - "enthalpy_of_reaction_pred": 19.91899874675437, - "enthalpy_of_reaction_ref": 19.6476864379365, - "enthalpy_of_reaction_abs_error": 0.27131230881786905 - }, - "010173": { - "activation_energy_pred": 66.92963739440893, - "activation_energy_ref": 69.34675091542886, - "activation_energy_abs_error": 2.417113521019928, - "enthalpy_of_reaction_pred": 24.006390801630914, - "enthalpy_of_reaction_ref": 24.891571073501837, - "enthalpy_of_reaction_abs_error": 0.8851802718709223 - }, - "006016": { - "activation_energy_pred": 57.74145029584179, - "activation_energy_ref": 59.18890302130603, - "activation_energy_abs_error": 1.4474527254642453, - "enthalpy_of_reaction_pred": 29.501287007617066, - "enthalpy_of_reaction_ref": 30.389031901810085, - "enthalpy_of_reaction_abs_error": 0.8877448941930197 - }, - "009862": { - "activation_energy_pred": 92.69259337664698, - "activation_energy_ref": 95.52249981206842, - "activation_energy_abs_error": 2.829906435421435, - "enthalpy_of_reaction_pred": 41.77472320545348, - "enthalpy_of_reaction_ref": 44.78204116912093, - "enthalpy_of_reaction_abs_error": 3.0073179636674467 - }, - "003564": { - "activation_energy_pred": 80.08135618251981, - "activation_energy_ref": 80.32903114304645, - "activation_energy_abs_error": 0.24767496052663773, - "enthalpy_of_reaction_pred": 26.88895930311992, - "enthalpy_of_reaction_ref": 27.63268703693757, - "enthalpy_of_reaction_abs_error": 0.74372773381765 - }, - "001233": { - "activation_energy_pred": 70.510327954893, - "activation_energy_ref": 71.4345713701332, - "activation_energy_abs_error": 0.9242434152401984, - "enthalpy_of_reaction_pred": 51.143070835387334, - "enthalpy_of_reaction_ref": 49.69107483889093, - "enthalpy_of_reaction_abs_error": 1.4519959964964073 - }, - "005693": { - "activation_energy_pred": 74.00093824966461, - "activation_energy_ref": 79.67363209716859, - "activation_energy_abs_error": 5.672693847503979, - "enthalpy_of_reaction_pred": 12.712577492959099, - "enthalpy_of_reaction_ref": 9.951019900559913, - "enthalpy_of_reaction_abs_error": 2.7615575923991855 - }, - "004741": { - "activation_energy_pred": 92.24219204825931, - "activation_energy_ref": 96.24133341183187, - "activation_energy_abs_error": 3.999141363572562, - "enthalpy_of_reaction_pred": 49.27390532265417, - "enthalpy_of_reaction_ref": 48.27178356330842, - "enthalpy_of_reaction_abs_error": 1.002121759345755 - }, - "007759": { - "activation_energy_pred": 74.58645997653366, - "activation_energy_ref": 75.24739735916955, - "activation_energy_abs_error": 0.6609373826358933, - "enthalpy_of_reaction_pred": 60.51141846526298, - "enthalpy_of_reaction_ref": 42.628141898370814, - "enthalpy_of_reaction_abs_error": 17.883276566892164 - }, - "008711": { - "activation_energy_pred": 58.39453222195152, - "activation_energy_ref": 56.54443185921991, - "activation_energy_abs_error": 1.8501003627316095, - "enthalpy_of_reaction_pred": 10.246630220179213, - "enthalpy_of_reaction_ref": 9.679182618070627, - "enthalpy_of_reaction_abs_error": 0.5674476021085866 - }, - "005832": { - "activation_energy_pred": 99.1333323722065, - "activation_energy_ref": 101.49637027096469, - "activation_energy_abs_error": 2.3630378987581935, - "enthalpy_of_reaction_pred": 30.33452946509351, - "enthalpy_of_reaction_ref": 26.762411561299814, - "enthalpy_of_reaction_abs_error": 3.5721179037936963 - }, - "002825": { - "activation_energy_pred": 70.09370672612567, - "activation_energy_ref": 70.79974377836334, - "activation_energy_abs_error": 0.7060370522376616, - "enthalpy_of_reaction_pred": -4.560313449648675, - "enthalpy_of_reaction_ref": -5.505188983690459, - "enthalpy_of_reaction_abs_error": 0.9448755340417847 - }, - "002019": { - "activation_energy_pred": 127.71129665669287, - "activation_energy_ref": 131.60931734155747, - "activation_energy_abs_error": 3.898020684864605, - "enthalpy_of_reaction_pred": 87.80573896391434, - "enthalpy_of_reaction_ref": 92.59340931373299, - "enthalpy_of_reaction_abs_error": 4.787670349818654 - }, - "008523": { - "activation_energy_pred": 76.20790475863032, - "activation_energy_ref": 74.77623772367951, - "activation_energy_abs_error": 1.4316670349508058, - "enthalpy_of_reaction_pred": 31.415492653177353, - "enthalpy_of_reaction_ref": 29.418530491064303, - "enthalpy_of_reaction_abs_error": 1.99696216211305 - }, - "005658": { - "activation_energy_pred": 70.12748682577512, - "activation_energy_ref": 73.91345414603711, - "activation_energy_abs_error": 3.785967320261989, - "enthalpy_of_reaction_pred": 7.701862714980962, - "enthalpy_of_reaction_ref": 7.642437479342334, - "enthalpy_of_reaction_abs_error": 0.05942523563862778 - }, - "010984": { - "activation_energy_pred": 77.73926927504363, - "activation_energy_ref": 80.88815053534927, - "activation_energy_abs_error": 3.148881260305643, - "enthalpy_of_reaction_pred": 60.93929972720798, - "enthalpy_of_reaction_ref": 54.37260771825095, - "enthalpy_of_reaction_abs_error": 6.566692008957034 - }, - "008147": { - "activation_energy_pred": 51.76237266184762, - "activation_energy_ref": 53.289906299934955, - "activation_energy_abs_error": 1.5275336380873341, - "enthalpy_of_reaction_pred": 19.975298912788276, - "enthalpy_of_reaction_ref": 2.9274874626717065, - "enthalpy_of_reaction_abs_error": 17.04781145011657 - }, - "007933": { - "activation_energy_pred": 89.51726401169435, - "activation_energy_ref": 96.75596759244218, - "activation_energy_abs_error": 7.238703580747824, - "enthalpy_of_reaction_pred": 30.221929132996593, - "enthalpy_of_reaction_ref": 33.21961282892153, - "enthalpy_of_reaction_abs_error": 2.997683695924934 - }, - "009095": { - "activation_energy_pred": 121.49575832529808, - "activation_energy_ref": 124.64000617555575, - "activation_energy_abs_error": 3.1442478502576705, - "enthalpy_of_reaction_pred": 95.03468028409407, - "enthalpy_of_reaction_ref": 105.69158025088836, - "enthalpy_of_reaction_abs_error": 10.656899966794299 - }, - "011856": { - "activation_energy_pred": 46.41385688754963, - "activation_energy_ref": 49.99972923041787, - "activation_energy_abs_error": 3.5858723428682424, - "enthalpy_of_reaction_pred": 15.49380569558707, - "enthalpy_of_reaction_ref": 17.545025572937448, - "enthalpy_of_reaction_abs_error": 2.051219877350377 - }, - "011258": { - "activation_energy_pred": 126.0898518745962, - "activation_energy_ref": 127.60306815308286, - "activation_energy_abs_error": 1.5132162784866523, - "enthalpy_of_reaction_pred": 88.41378075719695, - "enthalpy_of_reaction_ref": 88.13269857902196, - "enthalpy_of_reaction_abs_error": 0.2810821781749837 - }, - "008375": { - "activation_energy_pred": 88.39126069078338, - "activation_energy_ref": 88.79338853360969, - "activation_energy_abs_error": 0.4021278428263031, - "enthalpy_of_reaction_pred": 20.53830057324376, - "enthalpy_of_reaction_ref": 19.662697781808674, - "enthalpy_of_reaction_abs_error": 0.8756027914350852 - }, - "000118": { - "activation_energy_pred": 82.9188845512108, - "activation_energy_ref": 85.0103381817753, - "activation_energy_abs_error": 2.0914536305645015, - "enthalpy_of_reaction_pred": 29.45624687478994, - "enthalpy_of_reaction_ref": 31.384299730038038, - "enthalpy_of_reaction_abs_error": 1.9280528552480973 - }, - "000924": { - "activation_energy_pred": 125.68449067906477, - "activation_energy_ref": 129.34614006098127, - "activation_energy_abs_error": 3.6616493819165044, - "enthalpy_of_reaction_pred": 98.8180514423293, - "enthalpy_of_reaction_ref": 96.83595779092866, - "enthalpy_of_reaction_abs_error": 1.9820936514006462 - }, - "006029": { - "activation_energy_pred": 86.52209517810843, - "activation_energy_ref": 87.13467523129657, - "activation_energy_abs_error": 0.6125800531881396, - "enthalpy_of_reaction_pred": 77.34516811274807, - "enthalpy_of_reaction_ref": 76.57455663042492, - "enthalpy_of_reaction_abs_error": 0.7706114823231474 - }, - "010970": { - "activation_energy_pred": 97.26416685950244, - "activation_energy_ref": 98.55150098464219, - "activation_energy_abs_error": 1.2873341251397505, - "enthalpy_of_reaction_pred": 73.05509546009125, - "enthalpy_of_reaction_ref": 73.04060462658526, - "enthalpy_of_reaction_abs_error": 0.014490833505988121 - }, - "006815": { - "activation_energy_pred": 119.90809364282177, - "activation_energy_ref": 121.15959522340563, - "activation_energy_abs_error": 1.251501580583863, - "enthalpy_of_reaction_pred": 37.77741141623119, - "enthalpy_of_reaction_ref": 39.69397968042176, - "enthalpy_of_reaction_abs_error": 1.9165682641905732 - }, - "002489": { - "activation_energy_pred": 47.9677414704347, - "activation_energy_ref": 48.40857867835439, - "activation_energy_abs_error": 0.44083720791968517, - "enthalpy_of_reaction_pred": 6.575859394069994, - "enthalpy_of_reaction_ref": 7.692017565830611, - "enthalpy_of_reaction_abs_error": 1.1161581717606168 - }, - "009061": { - "activation_energy_pred": 90.35050646914169, - "activation_energy_ref": 95.08262817424838, - "activation_energy_abs_error": 4.732121705106692, - "enthalpy_of_reaction_pred": 22.65518681652611, - "enthalpy_of_reaction_ref": 22.484430072654504, - "enthalpy_of_reaction_abs_error": 0.1707567438716069 - }, - "003769": { - "activation_energy_pred": 100.99123785170377, - "activation_energy_ref": 104.03223052847898, - "activation_energy_abs_error": 3.040992676775204, - "enthalpy_of_reaction_pred": 52.40419455477968, - "enthalpy_of_reaction_ref": 46.90488832289702, - "enthalpy_of_reaction_abs_error": 5.499306231882656 - }, - "008381": { - "activation_energy_pred": 77.66044904259616, - "activation_energy_ref": 83.74422553999466, - "activation_energy_abs_error": 6.083776497398503, - "enthalpy_of_reaction_pred": -0.2252006641938351, - "enthalpy_of_reaction_ref": -4.61588284058962, - "enthalpy_of_reaction_abs_error": 4.390682176395785 - }, - "009253": { - "activation_energy_pred": 79.56339465494966, - "activation_energy_ref": 81.41291723656468, - "activation_energy_abs_error": 1.8495225816150196, - "enthalpy_of_reaction_pred": 50.084627713717055, - "enthalpy_of_reaction_ref": 47.844511123083066, - "enthalpy_of_reaction_abs_error": 2.2401165906339884 - }, - "001802": { - "activation_energy_pred": 86.0491737833363, - "activation_energy_ref": 88.63841478349059, - "activation_energy_abs_error": 2.5892410001542885, - "enthalpy_of_reaction_pred": 54.205799868213944, - "enthalpy_of_reaction_ref": 55.7741837745416, - "enthalpy_of_reaction_abs_error": 1.5683839063276537 - }, - "009637": { - "activation_energy_pred": 89.69742454303196, - "activation_energy_ref": 91.94284604396671, - "activation_energy_abs_error": 2.2454215009347536, - "enthalpy_of_reaction_pred": 83.95480760643841, - "enthalpy_of_reaction_ref": 81.45676245138748, - "enthalpy_of_reaction_abs_error": 2.4980451550509315 - }, - "000588": { - "activation_energy_pred": 80.16017641499639, - "activation_energy_ref": 81.62224033317761, - "activation_energy_abs_error": 1.4620639181812294, - "enthalpy_of_reaction_pred": 69.91354619478807, - "enthalpy_of_reaction_ref": 70.34438890963793, - "enthalpy_of_reaction_abs_error": 0.4308427148498595 - }, - "004914": { - "activation_energy_pred": 97.56818775614374, - "activation_energy_ref": 99.2501425226219, - "activation_energy_abs_error": 1.6819547664781567, - "enthalpy_of_reaction_pred": 70.87064901756821, - "enthalpy_of_reaction_ref": 70.2764970305434, - "enthalpy_of_reaction_abs_error": 0.5941519870248158 - }, - "004128": { - "activation_energy_pred": 76.3430251571408, - "activation_energy_ref": 78.8810105395678, - "activation_energy_abs_error": 2.537985382426996, - "enthalpy_of_reaction_pred": 8.64770550452522, - "enthalpy_of_reaction_ref": 9.272777753620176, - "enthalpy_of_reaction_abs_error": 0.6250722490949556 - }, - "001668": { - "activation_energy_pred": 87.07383680535713, - "activation_energy_ref": 89.30719396242057, - "activation_energy_abs_error": 2.2333571570634376, - "enthalpy_of_reaction_pred": 1.2386036530078854, - "enthalpy_of_reaction_ref": 4.488857733929763, - "enthalpy_of_reaction_abs_error": 3.250254080921877 - }, - "010528": { - "activation_energy_pred": 75.28458203549962, - "activation_energy_ref": 75.96542153455084, - "activation_energy_abs_error": 0.680839499051217, - "enthalpy_of_reaction_pred": 33.3522183651221, - "enthalpy_of_reaction_ref": 33.249651643651305, - "enthalpy_of_reaction_abs_error": 0.10256672147079371 - }, - "003903": { - "activation_energy_pred": 90.71082753187511, - "activation_energy_ref": 91.86282126966398, - "activation_energy_abs_error": 1.151993737788871, - "enthalpy_of_reaction_pred": 72.82989479592652, - "enthalpy_of_reaction_ref": 73.51987739454489, - "enthalpy_of_reaction_abs_error": 0.6899825986183714 - }, - "009405": { - "activation_energy_pred": 78.07707027133438, - "activation_energy_ref": 76.79325340053765, - "activation_energy_abs_error": 1.283816870796727, - "enthalpy_of_reaction_pred": 49.341465521923965, - "enthalpy_of_reaction_ref": 42.439095200854354, - "enthalpy_of_reaction_abs_error": 6.902370321069611 - }, - "001695": { - "activation_energy_pred": 60.882999561174074, - "activation_energy_ref": 61.98020731614088, - "activation_energy_abs_error": 1.097207754966803, - "enthalpy_of_reaction_pred": 46.90929834879353, - "enthalpy_of_reaction_ref": 45.0008564129821, - "enthalpy_of_reaction_abs_error": 1.9084419358114246 - }, - "000747": { - "activation_energy_pred": 74.46259961122996, - "activation_energy_ref": 76.36304164322792, - "activation_energy_abs_error": 1.9004420319979545, - "enthalpy_of_reaction_pred": 2.4209071399236564, - "enthalpy_of_reaction_ref": 1.5437384479155298, - "enthalpy_of_reaction_abs_error": 0.8771686920081265 - }, - "005235": { - "activation_energy_pred": 90.91350812959718, - "activation_energy_ref": 101.41248135623755, - "activation_energy_abs_error": 10.498973226640373, - "enthalpy_of_reaction_pred": 10.032689589221263, - "enthalpy_of_reaction_ref": 12.332610097102588, - "enthalpy_of_reaction_abs_error": 2.2999205078813247 - }, - "007562": { - "activation_energy_pred": 116.59764387938776, - "activation_energy_ref": 119.49875742508448, - "activation_energy_abs_error": 2.9011135456967168, - "enthalpy_of_reaction_pred": 71.5575110433274, - "enthalpy_of_reaction_ref": 73.65522660233546, - "enthalpy_of_reaction_abs_error": 2.0977155590080656 - }, - "011407": { - "activation_energy_pred": 85.91405338479672, - "activation_energy_ref": 86.16073877105373, - "activation_energy_abs_error": 0.2466853862570133, - "enthalpy_of_reaction_pred": 75.419702433981, - "enthalpy_of_reaction_ref": 67.58366591137019, - "enthalpy_of_reaction_abs_error": 7.8360365226108115 - }, - "002010": { - "activation_energy_pred": 56.72804730702774, - "activation_energy_ref": 57.354365084844176, - "activation_energy_abs_error": 0.626317777816439, - "enthalpy_of_reaction_pred": -5.382295873918338, - "enthalpy_of_reaction_ref": -4.681316827860428, - "enthalpy_of_reaction_abs_error": 0.7009790460579097 - }, - "007750": { - "activation_energy_pred": 72.22185300264391, - "activation_energy_ref": 73.8044210531225, - "activation_energy_abs_error": 1.582568050478585, - "enthalpy_of_reaction_pred": 12.678797393338755, - "enthalpy_of_reaction_ref": 13.362236264074454, - "enthalpy_of_reaction_abs_error": 0.6834388707356993 - }, - "011635": { - "activation_energy_pred": 92.35479238035623, - "activation_energy_ref": 93.07254032729543, - "activation_energy_abs_error": 0.7177479469391983, - "enthalpy_of_reaction_pred": 45.19777330098441, - "enthalpy_of_reaction_ref": 40.71632347474224, - "enthalpy_of_reaction_abs_error": 4.481449826242169 - }, - "006682": { - "activation_energy_pred": 77.22130774744437, - "activation_energy_ref": 78.7841511926672, - "activation_energy_abs_error": 1.5628434452228248, - "enthalpy_of_reaction_pred": 6.643419593310682, - "enthalpy_of_reaction_ref": 7.5262724277272355, - "enthalpy_of_reaction_abs_error": 0.8828528344165534 - }, - "008718": { - "activation_energy_pred": 61.43474118839367, - "activation_energy_ref": 61.671770670451224, - "activation_energy_abs_error": 0.23702948205755092, - "enthalpy_of_reaction_pred": 61.50230138763436, - "enthalpy_of_reaction_ref": 44.846612456429284, - "enthalpy_of_reaction_abs_error": 16.655688931205077 - }, - "002222": { - "activation_energy_pred": 84.68670976502472, - "activation_energy_ref": 86.37305314250989, - "activation_energy_abs_error": 1.6863433774851728, - "enthalpy_of_reaction_pred": 63.16878630258725, - "enthalpy_of_reaction_ref": 55.11286216892768, - "enthalpy_of_reaction_abs_error": 8.055924133659573 - }, - "000575": { - "activation_energy_pred": 77.85186960716965, - "activation_energy_ref": 80.52500102689373, - "activation_energy_abs_error": 2.6731314197240863, - "enthalpy_of_reaction_pred": 34.8272827155015, - "enthalpy_of_reaction_ref": 35.936186709528556, - "enthalpy_of_reaction_abs_error": 1.1089039940270595 - }, - "005007": { - "activation_energy_pred": 78.32479100191267, - "activation_energy_ref": 79.0228685263719, - "activation_energy_abs_error": 0.6980775244592223, - "enthalpy_of_reaction_pred": -9.79622889184975, - "enthalpy_of_reaction_ref": -12.193680822354509, - "enthalpy_of_reaction_abs_error": 2.397451930504758 - }, - "011251": { - "activation_energy_pred": 81.38752003476839, - "activation_energy_ref": 81.80444014962995, - "activation_energy_abs_error": 0.41692011486156844, - "enthalpy_of_reaction_pred": 71.25349014665699, - "enthalpy_of_reaction_ref": 61.836749243026134, - "enthalpy_of_reaction_abs_error": 9.416740903630853 - }, - "007334": { - "activation_energy_pred": 119.80675334396074, - "activation_energy_ref": 122.21456762662274, - "activation_energy_abs_error": 2.4078142826620024, - "enthalpy_of_reaction_pred": 42.180084400984924, - "enthalpy_of_reaction_ref": 38.0050155906938, - "enthalpy_of_reaction_abs_error": 4.175068810291123 - }, - "010383": { - "activation_energy_pred": 104.02018678493914, - "activation_energy_ref": 115.96101752322284, - "activation_energy_abs_error": 11.940830738283694, - "enthalpy_of_reaction_pred": -13.669680315739242, - "enthalpy_of_reaction_ref": -12.435043861361919, - "enthalpy_of_reaction_abs_error": 1.2346364543773234 - }, - "002646": { - "activation_energy_pred": 91.24004909268115, - "activation_energy_ref": 92.79755614770693, - "activation_energy_abs_error": 1.5575070550257806, - "enthalpy_of_reaction_pred": 78.73015219744411, - "enthalpy_of_reaction_ref": 77.95330069254851, - "enthalpy_of_reaction_abs_error": 0.7768515048956033 - }, - "003794": { - "activation_energy_pred": 76.51192565527163, - "activation_energy_ref": 80.06592465064023, - "activation_energy_abs_error": 3.5539989953686018, - "enthalpy_of_reaction_pred": 31.539353018451948, - "enthalpy_of_reaction_ref": 31.273575812927447, - "enthalpy_of_reaction_abs_error": 0.26577720552450046 - }, - "000111": { - "activation_energy_pred": 54.205799868213944, - "activation_energy_ref": 56.06604827212868, - "activation_energy_abs_error": 1.8602484039147384, - "enthalpy_of_reaction_pred": -51.81867282791063, - "enthalpy_of_reaction_ref": -51.26951587724034, - "enthalpy_of_reaction_abs_error": 0.5491569506702945 - }, - "005463": { - "activation_energy_pred": 126.87805419921642, - "activation_energy_ref": 130.5343780895928, - "activation_energy_abs_error": 3.6563238903763704, - "enthalpy_of_reaction_pred": 88.97678241768153, - "enthalpy_of_reaction_ref": 91.07711448968621, - "enthalpy_of_reaction_abs_error": 2.100332072004676 - }, - "000323": { - "activation_energy_pred": 65.42079294438008, - "activation_energy_ref": 67.7867504345777, - "activation_energy_abs_error": 2.3659574901976157, - "enthalpy_of_reaction_pred": -29.827827970701037, - "enthalpy_of_reaction_ref": -30.417656184668886, - "enthalpy_of_reaction_abs_error": 0.5898282139678486 - }, - "004783": { - "activation_energy_pred": 106.48613405768992, - "activation_energy_ref": 109.15508151761605, - "activation_energy_abs_error": 2.6689474599261303, - "enthalpy_of_reaction_pred": 37.82245154908742, - "enthalpy_of_reaction_ref": 39.64855947956676, - "enthalpy_of_reaction_abs_error": 1.8261079304793384 - }, - "005651": { - "activation_energy_pred": 90.57570713336463, - "activation_energy_ref": 93.09643808350665, - "activation_energy_abs_error": 2.520730950142024, - "enthalpy_of_reaction_pred": 73.52801685489248, - "enthalpy_of_reaction_ref": 77.62888407945866, - "enthalpy_of_reaction_abs_error": 4.100867224566173 - }, - "011063": { - "activation_energy_pred": 76.43310542282416, - "activation_energy_ref": 76.12812318906072, - "activation_energy_abs_error": 0.3049822337634396, - "enthalpy_of_reaction_pred": 14.998364234401379, - "enthalpy_of_reaction_ref": 15.12772808058071, - "enthalpy_of_reaction_abs_error": 0.12936384617933072 - }, - "008972": { - "activation_energy_pred": 117.96010789767024, - "activation_energy_ref": 119.1027882937633, - "activation_energy_abs_error": 1.1426803960930556, - "enthalpy_of_reaction_pred": 92.76015357588767, - "enthalpy_of_reaction_ref": 93.53441451719846, - "enthalpy_of_reaction_abs_error": 0.7742609413107857 - }, - "007106": { - "activation_energy_pred": 92.06203151695081, - "activation_energy_ref": 98.67197658692021, - "activation_energy_abs_error": 6.609945069969399, - "enthalpy_of_reaction_pred": 72.01917240489274, - "enthalpy_of_reaction_ref": 72.6126718581072, - "enthalpy_of_reaction_abs_error": 0.5934994532144628 - }, - "002474": { - "activation_energy_pred": 131.14560678543057, - "activation_energy_ref": 135.12966061063344, - "activation_energy_abs_error": 3.9840538252028637, - "enthalpy_of_reaction_pred": 85.0695508941426, - "enthalpy_of_reaction_ref": 86.17206713635824, - "enthalpy_of_reaction_abs_error": 1.1025162422156427 - }, - "006212": { - "activation_energy_pred": 76.14034455938963, - "activation_energy_ref": 80.19918029860128, - "activation_energy_abs_error": 4.058835739211645, - "enthalpy_of_reaction_pred": 34.00530029123183, - "enthalpy_of_reaction_ref": 33.91744343639584, - "enthalpy_of_reaction_abs_error": 0.08785685483599082 - }, - "010377": { - "activation_energy_pred": 95.7553224095027, - "activation_energy_ref": 95.64761904705665, - "activation_energy_abs_error": 0.1077033624460455, - "enthalpy_of_reaction_pred": 38.802074438281124, - "enthalpy_of_reaction_ref": 32.72709929783014, - "enthalpy_of_reaction_abs_error": 6.074975140450988 - }, - "008388": { - "activation_energy_pred": 116.13598251782241, - "activation_energy_ref": 118.59708382372628, - "activation_energy_abs_error": 2.461101305903867, - "enthalpy_of_reaction_pred": 78.69637209782377, - "enthalpy_of_reaction_ref": 75.20710711085121, - "enthalpy_of_reaction_abs_error": 3.4892649869725574 - }, - "003760": { - "activation_energy_pred": 67.36877868956071, - "activation_energy_ref": 68.3027456831187, - "activation_energy_abs_error": 0.9339669935579877, - "enthalpy_of_reaction_pred": 65.52213324327022, - "enthalpy_of_reaction_ref": 65.81837401931989, - "enthalpy_of_reaction_abs_error": 0.2962407760496717 - }, - "001037": { - "activation_energy_pred": 125.7858309779258, - "activation_energy_ref": 128.82322250466677, - "activation_energy_abs_error": 3.0373915267409757, - "enthalpy_of_reaction_pred": 64.21596939102164, - "enthalpy_of_reaction_ref": 60.89478846814018, - "enthalpy_of_reaction_abs_error": 3.3211809228814673 - }, - "004545": { - "activation_energy_pred": 63.517847332084784, - "activation_energy_ref": 63.892835289792856, - "activation_energy_abs_error": 0.3749879577080719, - "enthalpy_of_reaction_pred": -14.626783138490282, - "enthalpy_of_reaction_ref": -12.568877320038155, - "enthalpy_of_reaction_abs_error": 2.0579058184521273 - }, - "005497": { - "activation_energy_pred": 70.5103279548639, - "activation_energy_ref": 70.40711920970352, - "activation_energy_abs_error": 0.10320874516037293, - "enthalpy_of_reaction_pred": 16.95761001278879, - "enthalpy_of_reaction_ref": 17.45800626455457, - "enthalpy_of_reaction_abs_error": 0.5003962517657783 - }, - "001205": { - "activation_energy_pred": 61.051900059275795, - "activation_energy_ref": 63.84007642866345, - "activation_energy_abs_error": 2.7881763693876565, - "enthalpy_of_reaction_pred": 30.312009398679947, - "enthalpy_of_reaction_ref": 17.39362530093058, - "enthalpy_of_reaction_abs_error": 12.918384097749367 - }, - "004777": { - "activation_energy_pred": 45.772034994646674, - "activation_energy_ref": 45.859152419521706, - "activation_energy_abs_error": 0.08711742487503216, - "enthalpy_of_reaction_pred": 13.973701212380547, - "enthalpy_of_reaction_ref": 15.182957822922617, - "enthalpy_of_reaction_abs_error": 1.2092566105420701 - }, - "006020": { - "activation_energy_pred": 95.60894197778543, - "activation_energy_ref": 100.73055836433196, - "activation_energy_abs_error": 5.1216163865465205, - "enthalpy_of_reaction_pred": 28.521664118452463, - "enthalpy_of_reaction_ref": 27.034837447630707, - "enthalpy_of_reaction_abs_error": 1.4868266708217561 - }, - "011097": { - "activation_energy_pred": 50.6701494405861, - "activation_energy_ref": 51.07159368603607, - "activation_energy_abs_error": 0.4014442454499658, - "enthalpy_of_reaction_pred": 26.303437576279975, - "enthalpy_of_reaction_ref": 30.358202989940764, - "enthalpy_of_reaction_abs_error": 4.054765413660789 - }, - "009854": { - "activation_energy_pred": 109.85288398718694, - "activation_energy_ref": 112.03610510576982, - "activation_energy_abs_error": 2.1832211185828783, - "enthalpy_of_reaction_pred": 75.68994323103107, - "enthalpy_of_reaction_ref": 67.92859166688868, - "enthalpy_of_reaction_abs_error": 7.761351564142387 - }, - "008986": { - "activation_energy_pred": 103.02930386250955, - "activation_energy_ref": 103.80073005546001, - "activation_energy_abs_error": 0.7714261929504573, - "enthalpy_of_reaction_pred": 49.43154578760732, - "enthalpy_of_reaction_ref": 50.87072188660386, - "enthalpy_of_reaction_abs_error": 1.4391760989965405 - }, - "010145": { - "activation_energy_pred": 77.58162881011958, - "activation_energy_ref": 81.25679558335105, - "activation_energy_abs_error": 3.6751667732314672, - "enthalpy_of_reaction_pred": 4.81929421343375, - "enthalpy_of_reaction_ref": 7.462717141024768, - "enthalpy_of_reaction_abs_error": 2.6434229275910184 - }, - "009068": { - "activation_energy_pred": 72.76233459665673, - "activation_energy_ref": 73.76550059518195, - "activation_energy_abs_error": 1.003165998525219, - "enthalpy_of_reaction_pred": 9.503468028415227, - "enthalpy_of_reaction_ref": 10.871792065765476, - "enthalpy_of_reaction_abs_error": 1.3683240373502485 - }, - "002480": { - "activation_energy_pred": 59.543055609305156, - "activation_energy_ref": 59.26461498584831, - "activation_energy_abs_error": 0.27844062345684506, - "enthalpy_of_reaction_pred": 28.03748269044445, - "enthalpy_of_reaction_ref": 26.514928987337044, - "enthalpy_of_reaction_abs_error": 1.5225537031074055 - }, - "003552": { - "activation_energy_pred": 128.9161202100513, - "activation_energy_ref": 131.46534213784616, - "activation_energy_abs_error": 2.5492219277948607, - "enthalpy_of_reaction_pred": 96.82502556435065, - "enthalpy_of_reaction_ref": 99.71903245648718, - "enthalpy_of_reaction_abs_error": 2.894006892136531 - }, - "010979": { - "activation_energy_pred": 72.15429280340322, - "activation_energy_ref": 76.54168894040049, - "activation_energy_abs_error": 4.387396136997268, - "enthalpy_of_reaction_pred": -12.138315799325937, - "enthalpy_of_reaction_ref": -10.142446239391575, - "enthalpy_of_reaction_abs_error": 1.9958695599343628 - }, - "001661": { - "activation_energy_pred": 74.00093824966461, - "activation_energy_ref": 74.51418494505924, - "activation_energy_abs_error": 0.5132466953946277, - "enthalpy_of_reaction_pred": 14.863243835890898, - "enthalpy_of_reaction_ref": 13.97295117774047, - "enthalpy_of_reaction_abs_error": 0.8902926581504289 - }, - "004313": { - "activation_energy_pred": 101.41911911364878, - "activation_energy_ref": 102.47685447853291, - "activation_energy_abs_error": 1.057735364884138, - "enthalpy_of_reaction_pred": 10.066469688870711, - "enthalpy_of_reaction_ref": 8.497371917765122, - "enthalpy_of_reaction_abs_error": 1.5690977711055893 - }, - "010521": { - "activation_energy_pred": 82.53604342212202, - "activation_energy_ref": 85.79211267377832, - "activation_energy_abs_error": 3.2560692516562995, - "enthalpy_of_reaction_pred": -3.625730693282094, - "enthalpy_of_reaction_ref": -3.071574488596525, - "enthalpy_of_reaction_abs_error": 0.5541562046855688 - }, - "007596": { - "activation_energy_pred": 83.36928587956936, - "activation_energy_ref": 90.83522283670027, - "activation_energy_abs_error": 7.465936957130907, - "enthalpy_of_reaction_pred": 4.053611955256201, - "enthalpy_of_reaction_ref": 5.036385520623298, - "enthalpy_of_reaction_abs_error": 0.982773565367097 - }, - "006444": { - "activation_energy_pred": 62.94358563842252, - "activation_energy_ref": 63.421992483810754, - "activation_energy_abs_error": 0.4784068453882355, - "enthalpy_of_reaction_pred": 55.51196372046252, - "enthalpy_of_reaction_ref": 59.262877098459285, - "enthalpy_of_reaction_abs_error": 3.750913377996767 - }, - "003136": { - "activation_energy_pred": 122.11506015181658, - "activation_energy_ref": 121.72271887902752, - "activation_energy_abs_error": 0.3923412727890536, - "enthalpy_of_reaction_pred": 84.11244807136245, - "enthalpy_of_reaction_ref": 81.77055338423816, - "enthalpy_of_reaction_abs_error": 2.341894687124295 - }, - "010713": { - "activation_energy_pred": 74.54141984370654, - "activation_energy_ref": 75.69878630543826, - "activation_energy_abs_error": 1.1573664617317263, - "enthalpy_of_reaction_pred": 48.30554246669635, - "enthalpy_of_reaction_ref": 48.36351640892099, - "enthalpy_of_reaction_abs_error": 0.05797394222463481 - }, - "006676": { - "activation_energy_pred": 80.80199830789934, - "activation_energy_ref": 86.00025988047128, - "activation_energy_abs_error": 5.198261572571937, - "enthalpy_of_reaction_pred": 4.661653748538811, - "enthalpy_of_reaction_ref": 9.884681232884759, - "enthalpy_of_reaction_abs_error": 5.223027484345948 - }, - "003304": { - "activation_energy_pred": 74.1360586481751, - "activation_energy_ref": 75.41880326002138, - "activation_energy_abs_error": 1.282744611846283, - "enthalpy_of_reaction_pred": 63.41650703319465, - "enthalpy_of_reaction_ref": 67.02705981989857, - "enthalpy_of_reaction_abs_error": 3.61055278670392 - }, - "001453": { - "activation_energy_pred": 84.81057013032841, - "activation_energy_ref": 92.86804453530931, - "activation_energy_abs_error": 8.057474404980894, - "enthalpy_of_reaction_pred": 22.024624956859043, - "enthalpy_of_reaction_ref": 25.4366108480026, - "enthalpy_of_reaction_abs_error": 3.4119858911435585 - }, - "000581": { - "activation_energy_pred": 61.04064002609812, - "activation_energy_ref": 62.810860276338644, - "activation_energy_abs_error": 1.770220250240527, - "enthalpy_of_reaction_pred": 26.25839744345285, - "enthalpy_of_reaction_ref": 23.76223603929975, - "enthalpy_of_reaction_abs_error": 2.4961614041530993 - }, - "004121": { - "activation_energy_pred": 74.85670077355462, - "activation_energy_ref": 75.72254406427965, - "activation_energy_abs_error": 0.8658432907250244, - "enthalpy_of_reaction_pred": 22.9704677464033, - "enthalpy_of_reaction_ref": 21.229790813697036, - "enthalpy_of_reaction_abs_error": 1.7406769327062648 - }, - "007139": { - "activation_energy_pred": 127.17081506265095, - "activation_energy_ref": 130.81485805968987, - "activation_energy_abs_error": 3.644042997038923, - "enthalpy_of_reaction_pred": 67.44759892200818, - "enthalpy_of_reaction_ref": 71.19494766186108, - "enthalpy_of_reaction_abs_error": 3.747348739852896 - }, - "011860": { - "activation_energy_pred": 101.18265841624816, - "activation_energy_ref": 103.25479168750462, - "activation_energy_abs_error": 2.0721332712564617, - "enthalpy_of_reaction_pred": -4.976934678386897, - "enthalpy_of_reaction_ref": -3.987778071255889, - "enthalpy_of_reaction_abs_error": 0.9891566071310081 - }, - "008171": { - "activation_energy_pred": 76.72586628622958, - "activation_energy_ref": 89.15102279873099, - "activation_energy_abs_error": 12.425156512501417, - "enthalpy_of_reaction_pred": 4.886854412703542, - "enthalpy_of_reaction_ref": 6.3289981374982744, - "enthalpy_of_reaction_abs_error": 1.4421437247947324 - }, - "003599": { - "activation_energy_pred": 130.98796632050653, - "activation_energy_ref": 134.14392923176638, - "activation_energy_abs_error": 3.1559629112598486, - "enthalpy_of_reaction_pred": 92.74889354268089, - "enthalpy_of_reaction_ref": 95.11226011184044, - "enthalpy_of_reaction_abs_error": 2.3633665691595525 - }, - "007905": { - "activation_energy_pred": 58.03421115927631, - "activation_energy_ref": 64.40667278433102, - "activation_energy_abs_error": 6.3724616250547115, - "enthalpy_of_reaction_pred": 23.96135066880379, - "enthalpy_of_reaction_ref": 25.16297186043812, - "enthalpy_of_reaction_abs_error": 1.201621191634331 - }, - "000912": { - "activation_energy_pred": 52.34789438871667, - "activation_energy_ref": 51.81122608657461, - "activation_energy_abs_error": 0.5366683021420613, - "enthalpy_of_reaction_pred": 26.55115830685827, - "enthalpy_of_reaction_ref": 26.4158173208707, - "enthalpy_of_reaction_abs_error": 0.13534098598756827 - }, - "009291": { - "activation_energy_pred": 71.47869081085082, - "activation_energy_ref": 71.93932277886779, - "activation_energy_abs_error": 0.46063196801696904, - "enthalpy_of_reaction_pred": 68.2358012466575, - "enthalpy_of_reaction_ref": 68.23304827115498, - "enthalpy_of_reaction_abs_error": 0.0027529755025170743 - }, - "002679": { - "activation_energy_pred": 79.74355518625816, - "activation_energy_ref": 82.26207118338789, - "activation_energy_abs_error": 2.5185159971297253, - "enthalpy_of_reaction_pred": 48.215462201013, - "enthalpy_of_reaction_ref": 48.42271439556498, - "enthalpy_of_reaction_abs_error": 0.20725219455198385 - }, - "008343": { - "activation_energy_pred": 81.36499996838393, - "activation_energy_ref": 108.81571154255653, - "activation_energy_abs_error": 27.4507115741726, - "enthalpy_of_reaction_pred": 10.066469688870711, - "enthalpy_of_reaction_ref": 12.247385967784794, - "enthalpy_of_reaction_abs_error": 2.180916278914083 - }, - "005804": { - "activation_energy_pred": 137.0796442865685, - "activation_energy_ref": 140.63829863726278, - "activation_energy_abs_error": 3.558654350694269, - "enthalpy_of_reaction_pred": 54.75754149543354, - "enthalpy_of_reaction_ref": 57.656772682472365, - "enthalpy_of_reaction_abs_error": 2.899231187038822 - }, - "001498": { - "activation_energy_pred": 71.89531203958904, - "activation_energy_ref": 75.21957220960758, - "activation_energy_abs_error": 3.3242601700185332, - "enthalpy_of_reaction_pred": 9.368347629904747, - "enthalpy_of_reaction_ref": 11.495517697621835, - "enthalpy_of_reaction_abs_error": 2.1271700677170884 - }, - "005038": { - "activation_energy_pred": 115.3477801932022, - "activation_energy_ref": 117.47121690871427, - "activation_energy_abs_error": 2.123436715512071, - "enthalpy_of_reaction_pred": 30.683590494591044, - "enthalpy_of_reaction_ref": 34.32414072030224, - "enthalpy_of_reaction_abs_error": 3.640550225711195 - }, - "008727": { - "activation_energy_pred": 85.50869218926528, - "activation_energy_ref": 86.55413768638391, - "activation_energy_abs_error": 1.045445497118635, - "enthalpy_of_reaction_pred": 33.757579560624436, - "enthalpy_of_reaction_ref": 33.68978200352285, - "enthalpy_of_reaction_abs_error": 0.06779755710158497 - }, - "002813": { - "activation_energy_pred": 55.5232237536693, - "activation_energy_ref": 59.016109446034534, - "activation_energy_abs_error": 3.4928856923652347, - "enthalpy_of_reaction_pred": 49.80312688348931, - "enthalpy_of_reaction_ref": 50.69726133160293, - "enthalpy_of_reaction_abs_error": 0.8941344481136184 - }, - "011438": { - "activation_energy_pred": 74.65402017580345, - "activation_energy_ref": 75.00921949549229, - "activation_energy_abs_error": 0.3551993196888361, - "enthalpy_of_reaction_pred": 30.942571258405223, - "enthalpy_of_reaction_ref": 27.975757372623775, - "enthalpy_of_reaction_abs_error": 2.9668138857814483 - }, - "008515": { - "activation_energy_pred": 68.79880290711299, - "activation_energy_ref": 71.44043205742491, - "activation_energy_abs_error": 2.6416291503119282, - "enthalpy_of_reaction_pred": 62.76342510708491, - "enthalpy_of_reaction_ref": 65.07861768564908, - "enthalpy_of_reaction_abs_error": 2.315192578564165 - }, - "000778": { - "activation_energy_pred": 48.598303330130875, - "activation_energy_ref": 49.157427122001536, - "activation_energy_abs_error": 0.5591237918706611, - "enthalpy_of_reaction_pred": 14.075041511270683, - "enthalpy_of_reaction_ref": 15.033516760915518, - "enthalpy_of_reaction_abs_error": 0.9584752496448345 - }, - "004922": { - "activation_energy_pred": 107.51079707971076, - "activation_energy_ref": 111.20278372438042, - "activation_energy_abs_error": 3.6919866446696687, - "enthalpy_of_reaction_pred": 75.57734289893415, - "enthalpy_of_reaction_ref": 68.39196265506325, - "enthalpy_of_reaction_abs_error": 7.185380243870895 - }, - "006649": { - "activation_energy_pred": 106.38479375879979, - "activation_energy_ref": 109.21136434632353, - "activation_energy_abs_error": 2.8265705875237472, - "enthalpy_of_reaction_pred": 40.49107941961847, - "enthalpy_of_reaction_ref": 42.05517688655527, - "enthalpy_of_reaction_abs_error": 1.5640974669368006 - }, - "009601": { - "activation_energy_pred": 67.92052031678031, - "activation_energy_ref": 69.89190326511743, - "activation_energy_abs_error": 1.9713829483371228, - "enthalpy_of_reaction_pred": 39.8605175599223, - "enthalpy_of_reaction_ref": 39.456688864011085, - "enthalpy_of_reaction_abs_error": 0.4038286959112156 - }, - "003935": { - "activation_energy_pred": 147.213674174709, - "activation_energy_ref": 153.79159609143971, - "activation_energy_abs_error": 6.577921916730702, - "enthalpy_of_reaction_pred": 118.0501881633536, - "enthalpy_of_reaction_ref": 110.64867160649737, - "enthalpy_of_reaction_abs_error": 7.4015165568562225 - }, - "003109": { - "activation_energy_pred": 52.85459588310914, - "activation_energy_ref": 53.068988962098956, - "activation_energy_abs_error": 0.21439307898981497, - "enthalpy_of_reaction_pred": 54.172019768564496, - "enthalpy_of_reaction_ref": 49.02858487344929, - "enthalpy_of_reaction_abs_error": 5.143434895115206 - }, - "009433": { - "activation_energy_pred": 90.44058673482505, - "activation_energy_ref": 111.0490055680275, - "activation_energy_abs_error": 20.60841883320245, - "enthalpy_of_reaction_pred": 75.55482283249148, - "enthalpy_of_reaction_ref": 92.7590372330742, - "enthalpy_of_reaction_abs_error": 17.204214400582714 - }, - "006823": { - "activation_energy_pred": 97.98480898488197, - "activation_energy_ref": 96.65767306875205, - "activation_energy_abs_error": 1.3271359161299188, - "enthalpy_of_reaction_pred": 92.57999304455006, - "enthalpy_of_reaction_ref": 90.1151575614058, - "enthalpy_of_reaction_abs_error": 2.4648354831442703 - }, - "009057": { - "activation_energy_pred": 67.19987819142989, - "activation_energy_ref": 70.27706982122618, - "activation_energy_abs_error": 3.077191629796289, - "enthalpy_of_reaction_pred": 66.83955712872557, - "enthalpy_of_reaction_ref": 68.76223903943901, - "enthalpy_of_reaction_abs_error": 1.922681910713436 - }, - "011894": { - "activation_energy_pred": 61.99774284884916, - "activation_energy_ref": 64.12462422883254, - "activation_energy_abs_error": 2.126881379983388, - "enthalpy_of_reaction_pred": -17.993533068016404, - "enthalpy_of_reaction_ref": -16.03121863558772, - "enthalpy_of_reaction_abs_error": 1.962314432428684 - }, - "010946": { - "activation_energy_pred": 66.38915580039611, - "activation_energy_ref": 67.51014520981698, - "activation_energy_abs_error": 1.120989409420872, - "enthalpy_of_reaction_pred": 53.95807913763565, - "enthalpy_of_reaction_ref": 53.52796317989123, - "enthalpy_of_reaction_abs_error": 0.4301159577444196 - }, - "008185": { - "activation_energy_pred": 89.69742454303196, - "activation_energy_ref": 87.7006174082926, - "activation_energy_abs_error": 1.9968071347393561, - "enthalpy_of_reaction_pred": 25.830516181478743, - "enthalpy_of_reaction_ref": 25.52842740342021, - "enthalpy_of_reaction_abs_error": 0.3020887780585326 - }, - "004748": { - "activation_energy_pred": 134.73755737912143, - "activation_energy_ref": 138.49949523585383, - "activation_energy_abs_error": 3.761937856732402, - "enthalpy_of_reaction_pred": 92.91779404081171, - "enthalpy_of_reaction_ref": 94.3733782125637, - "enthalpy_of_reaction_abs_error": 1.4555841717519797 - }, - "001008": { - "activation_energy_pred": 81.20735950345988, - "activation_energy_ref": 84.33253704852541, - "activation_energy_abs_error": 3.125177545065526, - "enthalpy_of_reaction_pred": 30.086808734515216, - "enthalpy_of_reaction_ref": 34.037285442405846, - "enthalpy_of_reaction_abs_error": 3.9504767078906298 - }, - "001834": { - "activation_energy_pred": 67.60523938693223, - "activation_energy_ref": 68.95638525529648, - "activation_energy_abs_error": 1.3511458683642559, - "enthalpy_of_reaction_pred": 54.93770202680025, - "enthalpy_of_reaction_ref": 54.55127942553372, - "enthalpy_of_reaction_abs_error": 0.3864226012665313 - }, - "010348": { - "activation_energy_pred": 83.97732767285197, - "activation_energy_ref": 83.56798172957497, - "activation_energy_abs_error": 0.40934594327700324, - "enthalpy_of_reaction_pred": 24.70451286059688, - "enthalpy_of_reaction_ref": 27.139824798883637, - "enthalpy_of_reaction_abs_error": 2.435311938286759 - }, - "009265": { - "activation_energy_pred": 75.16072167019593, - "activation_energy_ref": 76.04454112643725, - "activation_energy_abs_error": 0.8838194562413264, - "enthalpy_of_reaction_pred": 68.17950108059449, - "enthalpy_of_reaction_ref": 64.58131876742118, - "enthalpy_of_reaction_abs_error": 3.598182313173311 - }, - "010714": { - "activation_energy_pred": 85.26097145868698, - "activation_energy_ref": 86.40219474415062, - "activation_energy_abs_error": 1.1412232854636386, - "enthalpy_of_reaction_pred": 84.49528920048033, - "enthalpy_of_reaction_ref": 84.23416458806605, - "enthalpy_of_reaction_abs_error": 0.2611246124142781 - }, - "006671": { - "activation_energy_pred": 50.87283003833727, - "activation_energy_ref": 53.81382222371758, - "activation_energy_abs_error": 2.94099218538031, - "enthalpy_of_reaction_pred": 18.196213665767573, - "enthalpy_of_reaction_ref": 19.13001617838745, - "enthalpy_of_reaction_abs_error": 0.9338025126198772 - }, - "003303": { - "activation_energy_pred": 110.80998680993798, - "activation_energy_ref": 113.8558834552241, - "activation_energy_abs_error": 3.0458966452861205, - "enthalpy_of_reaction_pred": 62.41436407758738, - "enthalpy_of_reaction_ref": 63.96723996390938, - "enthalpy_of_reaction_abs_error": 1.5528758863219991 - }, - "009639": { - "activation_energy_pred": 60.15109740255866, - "activation_energy_ref": 69.48331912307185, - "activation_energy_abs_error": 9.33222172051319, - "enthalpy_of_reaction_pred": 53.8004386726825, - "enthalpy_of_reaction_ref": 55.45594317218638, - "enthalpy_of_reaction_abs_error": 1.655504499503877 - }, - "001454": { - "activation_energy_pred": 63.7543080294563, - "activation_energy_ref": 66.60905858079786, - "activation_energy_abs_error": 2.854750551341567, - "enthalpy_of_reaction_pred": 15.94420702397474, - "enthalpy_of_reaction_ref": 18.78598650638014, - "enthalpy_of_reaction_abs_error": 2.8417794824054 - }, - "000586": { - "activation_energy_pred": 93.33441526954994, - "activation_energy_ref": 94.17832806936349, - "activation_energy_abs_error": 0.8439127998135518, - "enthalpy_of_reaction_pred": 28.150083022541367, - "enthalpy_of_reaction_ref": 27.21847149959649, - "enthalpy_of_reaction_abs_error": 0.9316115229448769 - }, - "004126": { - "activation_energy_pred": 104.290427581931, - "activation_energy_ref": 106.92980373711907, - "activation_energy_abs_error": 2.6393761551880743, - "enthalpy_of_reaction_pred": 11.800514803064289, - "enthalpy_of_reaction_ref": 12.611259371158667, - "enthalpy_of_reaction_abs_error": 0.8107445680943783 - }, - "001666": { - "activation_energy_pred": 76.18538469221676, - "activation_energy_ref": 77.31873320339946, - "activation_energy_abs_error": 1.133348511182703, - "enthalpy_of_reaction_pred": 44.00420978083275, - "enthalpy_of_reaction_ref": 42.7024819390499, - "enthalpy_of_reaction_abs_error": 1.3017278417828493 - }, - "004314": { - "activation_energy_pred": 88.03093962810817, - "activation_energy_ref": 90.66905481999856, - "activation_energy_abs_error": 2.6381151918903925, - "enthalpy_of_reaction_pred": 70.02614652688499, - "enthalpy_of_reaction_ref": 70.88216181096504, - "enthalpy_of_reaction_abs_error": 0.8560152840800583 - }, - "007591": { - "activation_energy_pred": 104.65074864460621, - "activation_energy_ref": 110.31599521194585, - "activation_energy_abs_error": 5.665246567339636, - "enthalpy_of_reaction_pred": 13.872360913519515, - "enthalpy_of_reaction_ref": 13.376596441317815, - "enthalpy_of_reaction_abs_error": 0.4957644722016994 - }, - "010526": { - "activation_energy_pred": 100.88989755281364, - "activation_energy_ref": 102.021060353145, - "activation_energy_abs_error": 1.1311628003313672, - "enthalpy_of_reaction_pred": 45.01761276967591, - "enthalpy_of_reaction_ref": 44.19975990097737, - "enthalpy_of_reaction_abs_error": 0.8178528686985373 - }, - "006443": { - "activation_energy_pred": 64.32856972311856, - "activation_energy_ref": 60.63956776144914, - "activation_energy_abs_error": 3.689001961669419, - "enthalpy_of_reaction_pred": 44.465871142427204, - "enthalpy_of_reaction_ref": 44.40200123973773, - "enthalpy_of_reaction_abs_error": 0.06386990268947557 - }, - "003131": { - "activation_energy_pred": 87.55801823330694, - "activation_energy_ref": 88.55272541861632, - "activation_energy_abs_error": 0.9947071853093803, - "enthalpy_of_reaction_pred": 65.95001450521522, - "enthalpy_of_reaction_ref": 60.23731726050028, - "enthalpy_of_reaction_abs_error": 5.7126972447149456 - }, - "001202": { - "activation_energy_pred": 61.14198032498825, - "activation_energy_ref": 63.55978791162488, - "activation_energy_abs_error": 2.417807586636627, - "enthalpy_of_reaction_pred": -7.465402017580345, - "enthalpy_of_reaction_ref": -4.293183469824726, - "enthalpy_of_reaction_abs_error": 3.1722185477556195 - }, - "004770": { - "activation_energy_pred": 64.74519095185678, - "activation_energy_ref": 63.395822390390094, - "activation_energy_abs_error": 1.3493685614666902, - "enthalpy_of_reaction_pred": 20.740981171024032, - "enthalpy_of_reaction_ref": 20.322988765867194, - "enthalpy_of_reaction_abs_error": 0.4179924051568378 - }, - "009853": { - "activation_energy_pred": 112.66789228943526, - "activation_energy_ref": 117.05569859899697, - "activation_energy_abs_error": 4.387806309561711, - "enthalpy_of_reaction_pred": 34.88358288156451, - "enthalpy_of_reaction_ref": 30.882615901267854, - "enthalpy_of_reaction_abs_error": 4.000966980296653 - }, - "011090": { - "activation_energy_pred": 111.33920837077312, - "activation_energy_ref": 116.51076487355749, - "activation_energy_abs_error": 5.1715565027843695, - "enthalpy_of_reaction_pred": 70.82560888471198, - "enthalpy_of_reaction_ref": 59.60714993037982, - "enthalpy_of_reaction_abs_error": 11.218458954332164 - }, - "006027": { - "activation_energy_pred": 69.27172430188511, - "activation_energy_ref": 71.30327210843097, - "activation_energy_abs_error": 2.031547806545859, - "enthalpy_of_reaction_pred": 67.84170008436195, - "enthalpy_of_reaction_ref": 67.58627001286368, - "enthalpy_of_reaction_abs_error": 0.25543007149826735 - }, - "010142": { - "activation_energy_pred": 83.18912534820265, - "activation_energy_ref": 79.62892248801654, - "activation_energy_abs_error": 3.5602028601861093, - "enthalpy_of_reaction_pred": 73.79825765188434, - "enthalpy_of_reaction_ref": 63.424865410255734, - "enthalpy_of_reaction_abs_error": 10.373392241628608 - }, - "008981": { - "activation_energy_pred": 81.3199598355277, - "activation_energy_ref": 81.00869008083828, - "activation_energy_abs_error": 0.31126975468941964, - "enthalpy_of_reaction_pred": 59.99345693766372, - "enthalpy_of_reaction_ref": 57.61798877056572, - "enthalpy_of_reaction_abs_error": 2.3754681670980062 - }, - "002487": { - "activation_energy_pred": 64.88031135036726, - "activation_energy_ref": 66.96178860857617, - "activation_energy_abs_error": 2.0814772582089063, - "enthalpy_of_reaction_pred": 58.37201215556706, - "enthalpy_of_reaction_ref": 59.447118454118026, - "enthalpy_of_reaction_abs_error": 1.0751062985509634 - }, - "003555": { - "activation_energy_pred": 62.5269644096843, - "activation_energy_ref": 64.5866768823762, - "activation_energy_abs_error": 2.059712472691899, - "enthalpy_of_reaction_pred": -9.379607663111528, - "enthalpy_of_reaction_ref": -7.104025208711391, - "enthalpy_of_reaction_abs_error": 2.275582454400137 - }, - "006215": { - "activation_energy_pred": 98.07488925056532, - "activation_energy_ref": 99.15074377052952, - "activation_energy_abs_error": 1.0758545199641958, - "enthalpy_of_reaction_pred": 70.5103279548639, - "enthalpy_of_reaction_ref": 69.0091678989993, - "enthalpy_of_reaction_abs_error": 1.5011600558646023 - }, - "010370": { - "activation_energy_pred": 103.38962492521387, - "activation_energy_ref": 103.51219826066517, - "activation_energy_abs_error": 0.12257333545130678, - "enthalpy_of_reaction_pred": 17.182810676982626, - "enthalpy_of_reaction_ref": 14.179834078386193, - "enthalpy_of_reaction_abs_error": 3.002976598596433 - }, - "003767": { - "activation_energy_pred": 68.74250274107908, - "activation_energy_ref": 70.36494153845706, - "activation_energy_abs_error": 1.6224387973779812, - "enthalpy_of_reaction_pred": 55.151642657787306, - "enthalpy_of_reaction_ref": 52.73803050018614, - "enthalpy_of_reaction_abs_error": 2.4136121576011647 - }, - "001030": { - "activation_energy_pred": 60.60149873094633, - "activation_energy_ref": 60.99214323365595, - "activation_energy_abs_error": 0.3906445027096197, - "enthalpy_of_reaction_pred": 0.2252006641938351, - "enthalpy_of_reaction_ref": 1.4112397645658348, - "enthalpy_of_reaction_abs_error": 1.1860391003719997 - }, - "004542": { - "activation_energy_pred": 83.86472734078416, - "activation_energy_ref": 78.60683214481105, - "activation_energy_abs_error": 5.257895195973106, - "enthalpy_of_reaction_pred": -0.13512039848137647, - "enthalpy_of_reaction_ref": -0.42509297441574745, - "enthalpy_of_reaction_abs_error": 0.289972575934371 - }, - "005490": { - "activation_energy_pred": 88.48134095646674, - "activation_energy_ref": 91.78455797713832, - "activation_energy_abs_error": 3.303217020671582, - "enthalpy_of_reaction_pred": 89.35962354677031, - "enthalpy_of_reaction_ref": 90.88626464369008, - "enthalpy_of_reaction_abs_error": 1.526641096919775 - }, - "000324": { - "activation_energy_pred": 45.61439452972263, - "activation_energy_ref": 48.368511007662164, - "activation_energy_abs_error": 2.754116477939533, - "enthalpy_of_reaction_pred": -15.842866725084605, - "enthalpy_of_reaction_ref": -14.02739885498886, - "enthalpy_of_reaction_abs_error": 1.8154678700957447 - }, - "004784": { - "activation_energy_pred": 101.02501795132412, - "activation_energy_ref": 102.6862029893382, - "activation_energy_abs_error": 1.6611850380140822, - "enthalpy_of_reaction_pred": 21.900764591555344, - "enthalpy_of_reaction_ref": 22.30923250876367, - "enthalpy_of_reaction_abs_error": 0.408467917208327 - }, - "005656": { - "activation_energy_pred": 79.83363545194152, - "activation_energy_ref": 82.27850013383431, - "activation_energy_abs_error": 2.4448646818927955, - "enthalpy_of_reaction_pred": 17.83589260309236, - "enthalpy_of_reaction_ref": 19.523099958518287, - "enthalpy_of_reaction_abs_error": 1.687207355425926 - }, - "011064": { - "activation_energy_pred": 63.77682809586986, - "activation_energy_ref": 64.55657117525698, - "activation_energy_abs_error": 0.7797430793871172, - "enthalpy_of_reaction_pred": 54.02563933687634, - "enthalpy_of_reaction_ref": 55.998435760324355, - "enthalpy_of_reaction_abs_error": 1.9727964234480169 - }, - "007101": { - "activation_energy_pred": 89.44970381245366, - "activation_energy_ref": 90.21710494303261, - "activation_energy_abs_error": 0.7674011305789463, - "enthalpy_of_reaction_pred": 81.5676805661351, - "enthalpy_of_reaction_ref": 83.08481419866439, - "enthalpy_of_reaction_abs_error": 1.5171336325292941 - }, - "008975": { - "activation_energy_pred": 86.02665371689363, - "activation_energy_ref": 86.04219614886097, - "activation_energy_abs_error": 0.01554243196733296, - "enthalpy_of_reaction_pred": 66.00631467127823, - "enthalpy_of_reaction_ref": 37.85508143171319, - "enthalpy_of_reaction_abs_error": 28.151233239565045 - }, - "002473": { - "activation_energy_pred": 45.828335160709685, - "activation_energy_ref": 42.565788668754976, - "activation_energy_abs_error": 3.2625464919547085, - "enthalpy_of_reaction_pred": -51.48087183161988, - "enthalpy_of_reaction_ref": -54.35253557344549, - "enthalpy_of_reaction_abs_error": 2.871663741825614 - }, - "011858": { - "activation_energy_pred": 126.24749233952025, - "activation_energy_ref": 129.77705475434777, - "activation_energy_abs_error": 3.5295624148275238, - "enthalpy_of_reaction_pred": 91.27382919230149, - "enthalpy_of_reaction_ref": 93.29142754653003, - "enthalpy_of_reaction_abs_error": 2.0175983542285394 - }, - "008149": { - "activation_energy_pred": 51.49213186482666, - "activation_energy_ref": 54.44994625009713, - "activation_energy_abs_error": 2.957814385270467, - "enthalpy_of_reaction_pred": -37.68733115057694, - "enthalpy_of_reaction_ref": -35.932591268618125, - "enthalpy_of_reaction_abs_error": 1.7547398819588125 - }, - "011256": { - "activation_energy_pred": 97.42180732442648, - "activation_energy_ref": 98.58063511899672, - "activation_energy_abs_error": 1.158827794570243, - "enthalpy_of_reaction_pred": 20.9436617687752, - "enthalpy_of_reaction_ref": 19.023652887233766, - "enthalpy_of_reaction_abs_error": 1.9200088815414347 - }, - "010384": { - "activation_energy_pred": 81.50012036689441, - "activation_energy_ref": 80.99863110433216, - "activation_energy_abs_error": 0.5014892625622451, - "enthalpy_of_reaction_pred": 76.00522416087915, - "enthalpy_of_reaction_ref": 70.61143998926855, - "enthalpy_of_reaction_abs_error": 5.393784171610605 - }, - "007333": { - "activation_energy_pred": 77.62666894297581, - "activation_energy_ref": 79.11200925591402, - "activation_energy_abs_error": 1.485340312938206, - "enthalpy_of_reaction_pred": 18.51149459561566, - "enthalpy_of_reaction_ref": 20.00515328356414, - "enthalpy_of_reaction_abs_error": 1.4936586879484821 - }, - "002641": { - "activation_energy_pred": 107.00409558528918, - "activation_energy_ref": 110.3705235242378, - "activation_energy_abs_error": 3.3664279389486182, - "enthalpy_of_reaction_pred": 66.74947686307132, - "enthalpy_of_reaction_ref": 55.26812400860945, - "enthalpy_of_reaction_abs_error": 11.481352854461875 - }, - "003793": { - "activation_energy_pred": 81.90548156239674, - "activation_energy_ref": 81.2595864944451, - "activation_energy_abs_error": 0.645895067951642, - "enthalpy_of_reaction_pred": -8.951726401166525, - "enthalpy_of_reaction_ref": -10.2776469157252, - "enthalpy_of_reaction_abs_error": 1.3259205145586748 - }, - "000116": { - "activation_energy_pred": 61.20954052419984, - "activation_energy_ref": 63.15483642180334, - "activation_energy_abs_error": 1.9452958976035006, - "enthalpy_of_reaction_pred": 47.539860208460595, - "enthalpy_of_reaction_ref": 43.562494999641785, - "enthalpy_of_reaction_abs_error": 3.97736520881881 - }, - "005464": { - "activation_energy_pred": 82.4234430900251, - "activation_energy_ref": 79.67617357321433, - "activation_energy_abs_error": 2.747269516810775, - "enthalpy_of_reaction_pred": 14.998364234401379, - "enthalpy_of_reaction_ref": 14.688655011355877, - "enthalpy_of_reaction_abs_error": 0.30970922304550186 - }, - "007757": { - "activation_energy_pred": 82.33336282434175, - "activation_energy_ref": 78.3703299195331, - "activation_energy_abs_error": 3.9630329048086423, - "enthalpy_of_reaction_pred": 51.796152761467965, - "enthalpy_of_reaction_ref": 44.72183678284637, - "enthalpy_of_reaction_abs_error": 7.074315978621598 - }, - "006685": { - "activation_energy_pred": 114.51453773569665, - "activation_energy_ref": 118.48371344819316, - "activation_energy_abs_error": 3.969175712496508, - "enthalpy_of_reaction_pred": 20.06537917847163, - "enthalpy_of_reaction_ref": 19.155820308282273, - "enthalpy_of_reaction_abs_error": 0.9095588701893575 - }, - "011632": { - "activation_energy_pred": 68.84384303994011, - "activation_energy_ref": 67.1275051322591, - "activation_energy_abs_error": 1.7163379076810088, - "enthalpy_of_reaction_pred": 53.77791860626894, - "enthalpy_of_reaction_ref": 53.212424131139414, - "enthalpy_of_reaction_abs_error": 0.5654944751295261 - }, - "002225": { - "activation_energy_pred": 97.72582822106779, - "activation_energy_ref": 101.78970144636696, - "activation_energy_abs_error": 4.063873225299176, - "enthalpy_of_reaction_pred": 21.090042200492462, - "enthalpy_of_reaction_ref": 19.96331465570256, - "enthalpy_of_reaction_abs_error": 1.126727544789901 - }, - "000572": { - "activation_energy_pred": 71.5575110433274, - "activation_energy_ref": 72.52395978022832, - "activation_energy_abs_error": 0.9664487369009294, - "enthalpy_of_reaction_pred": -9.402127729525091, - "enthalpy_of_reaction_ref": -9.107173428637907, - "enthalpy_of_reaction_abs_error": 0.2949543008871842 - }, - "005000": { - "activation_energy_pred": 76.11782449294697, - "activation_energy_ref": 80.05862502142554, - "activation_energy_abs_error": 3.940800528478576, - "enthalpy_of_reaction_pred": 61.91892261637258, - "enthalpy_of_reaction_ref": 56.63282942934893, - "enthalpy_of_reaction_abs_error": 5.286093187023653 - }, - "001692": { - "activation_energy_pred": 133.0260323313414, - "activation_energy_ref": 138.66032427668688, - "activation_energy_abs_error": 5.634291945345467, - "enthalpy_of_reaction_pred": 35.08626347928657, - "enthalpy_of_reaction_ref": 36.1714984238497, - "enthalpy_of_reaction_abs_error": 1.0852349445631262 - }, - "000740": { - "activation_energy_pred": 55.10660252493108, - "activation_energy_ref": 56.19946104846895, - "activation_energy_abs_error": 1.0928585235378705, - "enthalpy_of_reaction_pred": -35.243903944210615, - "enthalpy_of_reaction_ref": -35.023953881143825, - "enthalpy_of_reaction_abs_error": 0.21995006306678988 - }, - "005232": { - "activation_energy_pred": 47.449779942806344, - "activation_energy_ref": 48.647963054594584, - "activation_energy_abs_error": 1.1981831117882393, - "enthalpy_of_reaction_pred": 28.825685015093768, - "enthalpy_of_reaction_ref": 24.37999317777576, - "enthalpy_of_reaction_abs_error": 4.445691837318009 - }, - "007565": { - "activation_energy_pred": 100.19177549384767, - "activation_energy_ref": 99.69600555789657, - "activation_energy_abs_error": 0.4957699359511025, - "enthalpy_of_reaction_pred": -8.805345969449263, - "enthalpy_of_reaction_ref": -8.346682739414973, - "enthalpy_of_reaction_abs_error": 0.4586632300342899 - }, - "011400": { - "activation_energy_pred": 75.75750343030086, - "activation_energy_ref": 75.1380117314693, - "activation_energy_abs_error": 0.6194916988315526, - "enthalpy_of_reaction_pred": -3.2654096306068823, - "enthalpy_of_reaction_ref": -3.390387818799354, - "enthalpy_of_reaction_abs_error": 0.12497818819247186 - }, - "002017": { - "activation_energy_pred": 110.78746674352442, - "activation_energy_ref": 112.70580377429724, - "activation_energy_abs_error": 1.9183370307728183, - "enthalpy_of_reaction_pred": 35.31146414348041, - "enthalpy_of_reaction_ref": 35.50143943942385, - "enthalpy_of_reaction_abs_error": 0.18997529594344087 - }, - "001833": { - "activation_energy_pred": 104.38050784758525, - "activation_energy_ref": 106.11558430816513, - "activation_energy_abs_error": 1.7350764605798759, - "enthalpy_of_reaction_pred": 52.2690741562692, - "enthalpy_of_reaction_ref": 52.05608987528831, - "enthalpy_of_reaction_abs_error": 0.21298428098089062 - }, - "009262": { - "activation_energy_pred": 80.12639631537604, - "activation_energy_ref": 81.18421664802008, - "activation_energy_abs_error": 1.0578203326440416, - "enthalpy_of_reaction_pred": -6.778539991821162, - "enthalpy_of_reaction_ref": -7.138222716719611, - "enthalpy_of_reaction_abs_error": 0.3596827248984482 - }, - "003758": { - "activation_energy_pred": 64.44117005518638, - "activation_energy_ref": 65.20251823452418, - "activation_energy_abs_error": 0.7613481793378014, - "enthalpy_of_reaction_pred": -31.359192487114342, - "enthalpy_of_reaction_ref": -30.8776960389514, - "enthalpy_of_reaction_abs_error": 0.4814964481629431 - }, - "006018": { - "activation_energy_pred": 65.3532327451394, - "activation_energy_ref": 66.46222783261328, - "activation_energy_abs_error": 1.108995087473886, - "enthalpy_of_reaction_pred": 26.596198439685395, - "enthalpy_of_reaction_ref": 26.52504312194651, - "enthalpy_of_reaction_abs_error": 0.07115531773888506 - }, - "011893": { - "activation_energy_pred": 101.27273868190241, - "activation_energy_ref": 104.8713362919807, - "activation_energy_abs_error": 3.5985976100782864, - "enthalpy_of_reaction_pred": 33.149537767341826, - "enthalpy_of_reaction_ref": 29.823997228901135, - "enthalpy_of_reaction_abs_error": 3.3255405384406913 - }, - "009050": { - "activation_energy_pred": 94.94460001843981, - "activation_energy_ref": 106.46435713590472, - "activation_energy_abs_error": 11.519757117464906, - "enthalpy_of_reaction_pred": 44.13933017934323, - "enthalpy_of_reaction_ref": 42.502822927199304, - "enthalpy_of_reaction_abs_error": 1.6365072521439288 - }, - "006824": { - "activation_energy_pred": 78.03203013850725, - "activation_energy_ref": 79.13835775028565, - "activation_energy_abs_error": 1.1063276117783971, - "enthalpy_of_reaction_pred": 14.210161909781164, - "enthalpy_of_reaction_ref": 14.859839840675704, - "enthalpy_of_reaction_abs_error": 0.6496779308945406 - }, - "008182": { - "activation_energy_pred": 75.87010376236867, - "activation_energy_ref": 78.04820039012702, - "activation_energy_abs_error": 2.1780966277583502, - "enthalpy_of_reaction_pred": 59.65565594137297, - "enthalpy_of_reaction_ref": 56.4982451555843, - "enthalpy_of_reaction_abs_error": 3.15741078578867 - }, - "010941": { - "activation_energy_pred": 85.05829086093581, - "activation_energy_ref": 93.3245720937557, - "activation_energy_abs_error": 8.266281232819892, - "enthalpy_of_reaction_pred": 38.37419317633612, - "enthalpy_of_reaction_ref": 37.76088761954452, - "enthalpy_of_reaction_abs_error": 0.6133055567916017 - }, - "003932": { - "activation_energy_pred": 45.45675406479859, - "activation_energy_ref": 46.920812630211, - "activation_energy_abs_error": 1.4640585654124152, - "enthalpy_of_reaction_pred": 9.717408659373177, - "enthalpy_of_reaction_ref": 11.539661607006565, - "enthalpy_of_reaction_abs_error": 1.8222529476333875 - }, - "010519": { - "activation_energy_pred": 113.3209742155741, - "activation_energy_ref": 115.79826184012927, - "activation_energy_abs_error": 2.4772876245551743, - "enthalpy_of_reaction_pred": 59.7006960742292, - "enthalpy_of_reaction_ref": 59.24338226232794, - "enthalpy_of_reaction_abs_error": 0.4573138119012583 - }, - "009434": { - "activation_energy_pred": 78.57251173252007, - "activation_energy_ref": 81.75078526776633, - "activation_energy_abs_error": 3.1782735352462623, - "enthalpy_of_reaction_pred": -1.7340451141935773, - "enthalpy_of_reaction_ref": -1.3684926285059191, - "enthalpy_of_reaction_abs_error": 0.3655524856876582 - }, - "001659": { - "activation_energy_pred": 67.92052031680942, - "activation_energy_ref": 70.84416259964928, - "activation_energy_abs_error": 2.9236422828398645, - "enthalpy_of_reaction_pred": 52.809555750282016, - "enthalpy_of_reaction_ref": 41.97229832486482, - "enthalpy_of_reaction_abs_error": 10.837257425417192 - }, - "004925": { - "activation_energy_pred": 66.2089952690294, - "activation_energy_ref": 66.10351261959295, - "activation_energy_abs_error": 0.10548264943645336, - "enthalpy_of_reaction_pred": 18.669135060539702, - "enthalpy_of_reaction_ref": 18.544303814065643, - "enthalpy_of_reaction_abs_error": 0.1248312464740593 - }, - "004119": { - "activation_energy_pred": 100.14673536102055, - "activation_energy_ref": 99.27017588735907, - "activation_energy_abs_error": 0.876559473661473, - "enthalpy_of_reaction_pred": 76.0953044265625, - "enthalpy_of_reaction_ref": 76.78719297703356, - "enthalpy_of_reaction_abs_error": 0.6918885504710488 - }, - "009606": { - "activation_energy_pred": 73.57305698774871, - "activation_energy_ref": 74.82873598014703, - "activation_energy_abs_error": 1.255678992398316, - "enthalpy_of_reaction_pred": 36.27982699946733, - "enthalpy_of_reaction_ref": 36.71796866890509, - "enthalpy_of_reaction_abs_error": 0.4381416694377549 - }, - "002814": { - "activation_energy_pred": 81.54516049969243, - "activation_energy_ref": 82.73516386171104, - "activation_energy_abs_error": 1.190003362018615, - "enthalpy_of_reaction_pred": 54.036899370054016, - "enthalpy_of_reaction_ref": 54.41542507262784, - "enthalpy_of_reaction_abs_error": 0.3785257025738247 - }, - "006488": { - "activation_energy_pred": 74.27117904665647, - "activation_energy_ref": 74.07932641758816, - "activation_energy_abs_error": 0.19185262906830758, - "enthalpy_of_reaction_pred": 49.54414611967513, - "enthalpy_of_reaction_ref": 38.97414928188664, - "enthalpy_of_reaction_abs_error": 10.569996837788494 - }, - "008512": { - "activation_energy_pred": 84.47276913406677, - "activation_energy_ref": 89.35298238581163, - "activation_energy_abs_error": 4.880213251744863, - "enthalpy_of_reaction_pred": 74.69906030863058, - "enthalpy_of_reaction_ref": 73.0725417828653, - "enthalpy_of_reaction_abs_error": 1.6265185257652774 - }, - "002028": { - "activation_energy_pred": 99.65129389980575, - "activation_energy_ref": 101.47900821393705, - "activation_energy_abs_error": 1.827714314131299, - "enthalpy_of_reaction_pred": 64.35108978953212, - "enthalpy_of_reaction_ref": 68.27743333240505, - "enthalpy_of_reaction_abs_error": 3.926343542872928 - }, - "005803": { - "activation_energy_pred": 54.66746122977929, - "activation_energy_ref": 57.794942796230316, - "activation_energy_abs_error": 3.1274815664510243, - "enthalpy_of_reaction_pred": 32.214955010975245, - "enthalpy_of_reaction_ref": 30.370023134513758, - "enthalpy_of_reaction_abs_error": 1.8449318764614873 - }, - "007768": { - "activation_energy_pred": 61.68246191900107, - "activation_energy_ref": 49.40389965669601, - "activation_energy_abs_error": 12.278562262305059, - "enthalpy_of_reaction_pred": 4.57157348288456, - "enthalpy_of_reaction_ref": 5.367442313261563, - "enthalpy_of_reaction_abs_error": 0.7958688303770032 - }, - "008720": { - "activation_energy_pred": 78.3698311347398, - "activation_energy_ref": 78.33600113654393, - "activation_energy_abs_error": 0.03382999819586985, - "enthalpy_of_reaction_pred": 47.22457927861251, - "enthalpy_of_reaction_ref": 42.44058503379347, - "enthalpy_of_reaction_abs_error": 4.783994244819041 - }, - "000129": { - "activation_energy_pred": 52.201513956999406, - "activation_energy_ref": 47.24097334878752, - "activation_energy_abs_error": 4.960540608211886, - "enthalpy_of_reaction_pred": 37.51843065244611, - "enthalpy_of_reaction_ref": 37.39457132192911, - "enthalpy_of_reaction_abs_error": 0.12385933051700704 - }, - "004589": { - "activation_energy_pred": 117.6786070674425, - "activation_energy_ref": 118.1698024100333, - "activation_energy_abs_error": 0.49119534259079956, - "enthalpy_of_reaction_pred": 21.833204392285552, - "enthalpy_of_reaction_ref": 21.995302457013167, - "enthalpy_of_reaction_abs_error": 0.16209806472761557 - }, - "000915": { - "activation_energy_pred": 48.812243961088825, - "activation_energy_ref": 49.94136307033477, - "activation_energy_abs_error": 1.1291191092459485, - "enthalpy_of_reaction_pred": 3.0514689996489324, - "enthalpy_of_reaction_ref": 2.5833370578475296, - "enthalpy_of_reaction_abs_error": 0.4681319418014027 - }, - "011269": { - "activation_energy_pred": 96.58856486695004, - "activation_energy_ref": 98.08261362361372, - "activation_energy_abs_error": 1.4940487566636875, - "enthalpy_of_reaction_pred": 77.40146827878198, - "enthalpy_of_reaction_ref": 78.57183920580428, - "enthalpy_of_reaction_abs_error": 1.1703709270223044 - }, - "009296": { - "activation_energy_pred": 81.04971903850674, - "activation_energy_ref": 81.44959089686745, - "activation_energy_abs_error": 0.3998718583607115, - "enthalpy_of_reaction_pred": 0.1801605313376058, - "enthalpy_of_reaction_ref": -0.5525880229542963, - "enthalpy_of_reaction_abs_error": 0.7327485542919021 - }, - "008344": { - "activation_energy_pred": 83.8422072743706, - "activation_energy_ref": 94.85277579218382, - "activation_energy_abs_error": 11.010568517813226, - "enthalpy_of_reaction_pred": 15.538845828472404, - "enthalpy_of_reaction_ref": 11.379979026009096, - "enthalpy_of_reaction_abs_error": 4.158866802463308 - }, - "009898": { - "activation_energy_pred": 62.921065572008956, - "activation_energy_ref": 61.607047714147484, - "activation_energy_abs_error": 1.3140178578614723, - "enthalpy_of_reaction_pred": 21.596743694884935, - "enthalpy_of_reaction_ref": 21.472016803716542, - "enthalpy_of_reaction_abs_error": 0.1247268911683932 - }, - "010189": { - "activation_energy_pred": 125.09896895219572, - "activation_energy_ref": 133.45950461074244, - "activation_energy_abs_error": 8.360535658546723, - "enthalpy_of_reaction_pred": -2.1394063096959144, - "enthalpy_of_reaction_ref": -1.8224169011809863, - "enthalpy_of_reaction_abs_error": 0.3169894085149281 - }, - "011867": { - "activation_energy_pred": 96.79124546473031, - "activation_energy_ref": 97.37526225458714, - "activation_energy_abs_error": 0.5840167898568325, - "enthalpy_of_reaction_pred": 88.72906168707414, - "enthalpy_of_reaction_ref": 87.8732797713601, - "enthalpy_of_reaction_abs_error": 0.855781915714033 - }, - "007902": { - "activation_energy_pred": 93.21055490427534, - "activation_energy_ref": 108.75315261533251, - "activation_energy_abs_error": 15.54259771105717, - "enthalpy_of_reaction_pred": 0.6981220589659642, - "enthalpy_of_reaction_ref": 0.314794634206919, - "enthalpy_of_reaction_abs_error": 0.38332742475904524 - }, - "008176": { - "activation_energy_pred": 67.7403597854427, - "activation_energy_ref": 66.99529397374135, - "activation_energy_abs_error": 0.7450658117013518, - "enthalpy_of_reaction_pred": 51.97631329280557, - "enthalpy_of_reaction_ref": 54.993161101592705, - "enthalpy_of_reaction_abs_error": 3.0168478087871335 - }, - "005669": { - "activation_energy_pred": 60.60149873094633, - "activation_energy_ref": 61.53140477562556, - "activation_energy_abs_error": 0.9299060446792282, - "enthalpy_of_reaction_pred": 53.93555907119298, - "enthalpy_of_reaction_ref": 55.38499086679076, - "enthalpy_of_reaction_abs_error": 1.449431795597775 - }, - "001269": { - "activation_energy_pred": 115.50542065812624, - "activation_energy_ref": 118.34503906787722, - "activation_energy_abs_error": 2.839618409750983, - "enthalpy_of_reaction_pred": 107.25181631589658, - "enthalpy_of_reaction_ref": 52.80468900941196, - "enthalpy_of_reaction_abs_error": 54.44712730648462 - }, - "006870": { - "activation_energy_pred": 93.21055490424624, - "activation_energy_ref": 92.8091943145264, - "activation_energy_abs_error": 0.4013605897198431, - "enthalpy_of_reaction_pred": -7.859503179905005, - "enthalpy_of_reaction_ref": -6.301865256304154, - "enthalpy_of_reaction_abs_error": 1.5576379236008506 - }, - "009004": { - "activation_energy_pred": 95.95800300725386, - "activation_energy_ref": 98.45186321425717, - "activation_energy_abs_error": 2.4938602070033085, - "enthalpy_of_reaction_pred": 76.11782449294697, - "enthalpy_of_reaction_ref": 77.12705046418705, - "enthalpy_of_reaction_abs_error": 1.0092259712400846 - }, - "010915": { - "activation_energy_pred": 132.71075140149333, - "activation_energy_ref": 137.05521032161778, - "activation_energy_abs_error": 4.344458920124453, - "enthalpy_of_reaction_pred": 28.57796428448637, - "enthalpy_of_reaction_ref": 28.43194306382793, - "enthalpy_of_reaction_abs_error": 0.14602122065844014 - }, - "009838": { - "activation_energy_pred": 51.41331163237919, - "activation_energy_ref": 51.173343025759095, - "activation_energy_abs_error": 0.23996860662009567, - "enthalpy_of_reaction_pred": 24.209071399382083, - "enthalpy_of_reaction_ref": 22.538824035145808, - "enthalpy_of_reaction_abs_error": 1.6702473642362747 - }, - "010129": { - "activation_energy_pred": 107.28559641554602, - "activation_energy_ref": 114.31594370352104, - "activation_energy_abs_error": 7.030347287975019, - "enthalpy_of_reaction_pred": 27.947402424790198, - "enthalpy_of_reaction_ref": 32.55720362396096, - "enthalpy_of_reaction_abs_error": 4.609801199170761 - }, - "009236": { - "activation_energy_pred": 87.6480984989903, - "activation_energy_ref": 90.24038165310048, - "activation_energy_abs_error": 2.5922831541101914, - "enthalpy_of_reaction_pred": 55.962365048821084, - "enthalpy_of_reaction_ref": 56.021331634838134, - "enthalpy_of_reaction_abs_error": 0.05896658601704985 - }, - "004529": { - "activation_energy_pred": 112.35261135958717, - "activation_energy_ref": 115.48645992405363, - "activation_energy_abs_error": 3.1338485644664615, - "enthalpy_of_reaction_pred": 16.68736921576783, - "enthalpy_of_reaction_ref": 16.371253268735018, - "enthalpy_of_reaction_abs_error": 0.316115947032813 - }, - "001867": { - "activation_energy_pred": 103.15316422781325, - "activation_energy_ref": 106.86836121196393, - "activation_energy_abs_error": 3.71519698415068, - "enthalpy_of_reaction_pred": 69.62078533138265, - "enthalpy_of_reaction_ref": 69.23792634392157, - "enthalpy_of_reaction_abs_error": 0.38285898746107705 - }, - "000189": { - "activation_energy_pred": 65.31945264551905, - "activation_energy_ref": 66.04013742812094, - "activation_energy_abs_error": 0.720684782601893, - "enthalpy_of_reaction_pred": 55.62456405253033, - "enthalpy_of_reaction_ref": 53.715429243806284, - "enthalpy_of_reaction_abs_error": 1.9091348087240476 - }, - "008780": { - "activation_energy_pred": 109.4475227916555, - "activation_energy_ref": 112.93638343986822, - "activation_energy_abs_error": 3.4888606482127216, - "enthalpy_of_reaction_pred": 20.628380838927114, - "enthalpy_of_reaction_ref": 21.821921156457392, - "enthalpy_of_reaction_abs_error": 1.1935403175302781 - }, - "003368": { - "activation_energy_pred": 74.40629944519605, - "activation_energy_ref": 74.88923272301327, - "activation_energy_abs_error": 0.4829332778172102, - "enthalpy_of_reaction_pred": 44.679811773385154, - "enthalpy_of_reaction_ref": 40.336588326696074, - "enthalpy_of_reaction_abs_error": 4.3432234466890804 - }, - "009652": { - "activation_energy_pred": 76.07278436014894, - "activation_energy_ref": 78.1068027447036, - "activation_energy_abs_error": 2.0340183845546562, - "enthalpy_of_reaction_pred": 25.177434255369008, - "enthalpy_of_reaction_ref": 25.594814263749868, - "enthalpy_of_reaction_abs_error": 0.4173800083808601 - }, - "004971": { - "activation_energy_pred": 114.58209793496644, - "activation_energy_ref": 116.67402676850907, - "activation_energy_abs_error": 2.0919288335426245, - "enthalpy_of_reaction_pred": 77.73926927507273, - "enthalpy_of_reaction_ref": 82.06121777000953, - "enthalpy_of_reaction_abs_error": 4.321948494936805 - }, - "009460": { - "activation_energy_pred": 46.72913781742682, - "activation_energy_ref": 46.83689334403607, - "activation_energy_abs_error": 0.10775552660925314, - "enthalpy_of_reaction_pred": -4.368892885104287, - "enthalpy_of_reaction_ref": -5.581171216559596, - "enthalpy_of_reaction_abs_error": 1.212278331455309 - }, - "002088": { - "activation_energy_pred": 48.59830333010177, - "activation_energy_ref": 49.03379426867468, - "activation_energy_abs_error": 0.43549093857291155, - "enthalpy_of_reaction_pred": 17.49809160680161, - "enthalpy_of_reaction_ref": 17.913525415293407, - "enthalpy_of_reaction_abs_error": 0.4154338084917981 - }, - "003966": { - "activation_energy_pred": 100.07917516177986, - "activation_energy_ref": 101.26379343104782, - "activation_energy_abs_error": 1.1846182692679577, - "enthalpy_of_reaction_pred": 73.06635549332714, - "enthalpy_of_reaction_ref": 72.4313602813927, - "enthalpy_of_reaction_abs_error": 0.634995211934438 - }, - "006428": { - "activation_energy_pred": 96.29580400351551, - "activation_energy_ref": 98.18779148676549, - "activation_energy_abs_error": 1.8919874832499772, - "enthalpy_of_reaction_pred": 64.74519095185678, - "enthalpy_of_reaction_ref": 62.65647305935272, - "enthalpy_of_reaction_abs_error": 2.0887178925040644 - }, - "008774": { - "activation_energy_pred": 112.03733042973909, - "activation_energy_ref": 114.53255162018468, - "activation_energy_abs_error": 2.4952211904455908, - "enthalpy_of_reaction_pred": 84.72048986464506, - "enthalpy_of_reaction_ref": 90.36305303650443, - "enthalpy_of_reaction_abs_error": 5.642563171859365 - }, - "011659": { - "activation_energy_pred": 75.75750343027175, - "activation_energy_ref": 79.49670229339972, - "activation_energy_abs_error": 3.7391988631279673, - "enthalpy_of_reaction_pred": 7.228941320208833, - "enthalpy_of_reaction_ref": 9.542841694346862, - "enthalpy_of_reaction_abs_error": 2.3139003741380293 - }, - "005857": { - "activation_energy_pred": 82.5473034553288, - "activation_energy_ref": 84.95766742297565, - "activation_energy_abs_error": 2.4103639676468447, - "enthalpy_of_reaction_pred": 10.865932046697708, - "enthalpy_of_reaction_ref": 11.859421597997425, - "enthalpy_of_reaction_abs_error": 0.9934895512997173 - }, - "000519": { - "activation_energy_pred": 85.53121225570794, - "activation_energy_ref": 85.23721190204378, - "activation_energy_abs_error": 0.2940003536641598, - "enthalpy_of_reaction_pred": 66.02883473766269, - "enthalpy_of_reaction_ref": 65.50782963214442, - "enthalpy_of_reaction_abs_error": 0.5210051055182703 - }, - "004985": { - "activation_energy_pred": 79.88993561800453, - "activation_energy_ref": 79.30757922795601, - "activation_energy_abs_error": 0.5823563900485169, - "enthalpy_of_reaction_pred": 54.64494116336573, - "enthalpy_of_reaction_ref": 46.913963050814345, - "enthalpy_of_reaction_abs_error": 7.730978112551384 - }, - "005259": { - "activation_energy_pred": 96.44218443526188, - "activation_energy_ref": 100.95894149583182, - "activation_energy_abs_error": 4.516757060569944, - "enthalpy_of_reaction_pred": 16.315788119885838, - "enthalpy_of_reaction_ref": 15.647842928679893, - "enthalpy_of_reaction_abs_error": 0.6679451912059449 - }, - "008546": { - "activation_energy_pred": 104.06522691776627, - "activation_energy_ref": 106.20857035293011, - "activation_energy_abs_error": 2.1433434351638425, - "enthalpy_of_reaction_pred": 78.57251173254917, - "enthalpy_of_reaction_ref": 54.78460513523896, - "enthalpy_of_reaction_abs_error": 23.78790659731021 - }, - "009494": { - "activation_energy_pred": 84.51780926689389, - "activation_energy_ref": 92.4583909289504, - "activation_energy_abs_error": 7.940581662056502, - "enthalpy_of_reaction_pred": 38.531833641260164, - "enthalpy_of_reaction_ref": 37.79819462526939, - "enthalpy_of_reaction_abs_error": 0.7336390159907751 - }, - "003992": { - "activation_energy_pred": 97.36550715839257, - "activation_energy_ref": 99.0815475503914, - "activation_energy_abs_error": 1.7160403919988312, - "enthalpy_of_reaction_pred": 63.743047996249516, - "enthalpy_of_reaction_ref": 67.5888166972145, - "enthalpy_of_reaction_abs_error": 3.8457687009649817 - }, - "002840": { - "activation_energy_pred": 107.87111814241507, - "activation_energy_ref": 108.4408968843054, - "activation_energy_abs_error": 0.5697787418903317, - "enthalpy_of_reaction_pred": 71.11836974817561, - "enthalpy_of_reaction_ref": 60.63761821502703, - "enthalpy_of_reaction_abs_error": 10.480751533148577 - }, - "006884": { - "activation_energy_pred": 56.390246310736984, - "activation_energy_ref": 56.79875359585276, - "activation_energy_abs_error": 0.4085072851157747, - "enthalpy_of_reaction_pred": 21.64178382771206, - "enthalpy_of_reaction_ref": 21.93443090270739, - "enthalpy_of_reaction_abs_error": 0.2926470749953296 - }, - "011833": { - "activation_energy_pred": 88.41378075719695, - "activation_energy_ref": 86.62618788226973, - "activation_energy_abs_error": 1.7875928749272134, - "enthalpy_of_reaction_pred": 16.77744948142208, - "enthalpy_of_reaction_ref": 15.642649346700637, - "enthalpy_of_reaction_abs_error": 1.134800134721445 - }, - "002418": { - "activation_energy_pred": 63.99076872685691, - "activation_energy_ref": 64.46952237395453, - "activation_energy_abs_error": 0.47875364709761925, - "enthalpy_of_reaction_pred": -9.357087596668862, - "enthalpy_of_reaction_ref": -8.58201371828909, - "enthalpy_of_reaction_abs_error": 0.7750738783797715 - }, - "008122": { - "activation_energy_pred": 100.37193602518528, - "activation_energy_ref": 101.5183544997999, - "activation_energy_abs_error": 1.1464184746146202, - "enthalpy_of_reaction_pred": 58.822413483896526, - "enthalpy_of_reaction_ref": 56.194023804651806, - "enthalpy_of_reaction_abs_error": 2.6283896792447194 - }, - "007956": { - "activation_energy_pred": 54.85888179432368, - "activation_energy_ref": 55.82914864513441, - "activation_energy_abs_error": 0.9702668508107308, - "enthalpy_of_reaction_pred": 22.36242595312069, - "enthalpy_of_reaction_ref": 23.55407239185297, - "enthalpy_of_reaction_abs_error": 1.1916464387322776 - }, - "008310": { - "activation_energy_pred": 98.2100096490467, - "activation_energy_ref": 102.57379828812554, - "activation_energy_abs_error": 4.363788639078848, - "enthalpy_of_reaction_pred": 98.8180514423293, - "enthalpy_of_reaction_ref": 89.62439823293244, - "enthalpy_of_reaction_abs_error": 9.19365320939687 - }, - "007358": { - "activation_energy_pred": 108.7719207991031, - "activation_energy_ref": 111.8590787910216, - "activation_energy_abs_error": 3.0871579919185024, - "enthalpy_of_reaction_pred": 71.77145167428534, - "enthalpy_of_reaction_ref": 70.8281375770166, - "enthalpy_of_reaction_abs_error": 0.9433140972687397 - }, - "000941": { - "activation_energy_pred": 82.62612368777627, - "activation_energy_ref": 85.93508254463086, - "activation_energy_abs_error": 3.308958856854588, - "enthalpy_of_reaction_pred": 32.54149597405922, - "enthalpy_of_reaction_ref": 33.655057387572015, - "enthalpy_of_reaction_abs_error": 1.113561413512798 - }, - "001893": { - "activation_energy_pred": 80.00253595010145, - "activation_energy_ref": 83.67533134011319, - "activation_energy_abs_error": 3.6727953900117427, - "enthalpy_of_reaction_pred": 37.799931482673855, - "enthalpy_of_reaction_ref": 38.743723167834105, - "enthalpy_of_reaction_abs_error": 0.9437916851602495 - }, - "003165": { - "activation_energy_pred": 64.06958895930438, - "activation_energy_ref": 63.719833004899556, - "activation_energy_abs_error": 0.3497559544048272, - "enthalpy_of_reaction_pred": 52.989716281648725, - "enthalpy_of_reaction_ref": 32.947703445650404, - "enthalpy_of_reaction_abs_error": 20.04201283599832 - }, - "010572": { - "activation_energy_pred": 112.28505116031738, - "activation_energy_ref": 116.47431868544663, - "activation_energy_abs_error": 4.189267525129253, - "enthalpy_of_reaction_pred": 78.73015219744411, - "enthalpy_of_reaction_ref": 79.92108517812449, - "enthalpy_of_reaction_abs_error": 1.1909329806803726 - }, - "003959": { - "activation_energy_pred": 64.41864998880192, - "activation_energy_ref": 67.26030558493221, - "activation_energy_abs_error": 2.8416555961302947, - "enthalpy_of_reaction_pred": 27.451960963604506, - "enthalpy_of_reaction_ref": 29.222763669327833, - "enthalpy_of_reaction_abs_error": 1.7708027057233267 - }, - "006417": { - "activation_energy_pred": 95.98052307366743, - "activation_energy_ref": 97.91414892234025, - "activation_energy_abs_error": 1.9336258486728184, - "enthalpy_of_reaction_pred": -1.7340451141935773, - "enthalpy_of_reaction_ref": 1.2474134248914197, - "enthalpy_of_reaction_abs_error": 2.981458539084997 - }, - "005292": { - "activation_energy_pred": 135.3681192388176, - "activation_energy_ref": 141.17093738171388, - "activation_energy_abs_error": 5.802818142896285, - "enthalpy_of_reaction_pred": 58.50713255407754, - "enthalpy_of_reaction_ref": 59.40462916169781, - "enthalpy_of_reaction_abs_error": 0.8974966076202691 - }, - "004340": { - "activation_energy_pred": 50.03958758088993, - "activation_energy_ref": 52.16699915874051, - "activation_energy_abs_error": 2.12741157785058, - "enthalpy_of_reaction_pred": 28.521664118452463, - "enthalpy_of_reaction_ref": 27.54116534831701, - "enthalpy_of_reaction_abs_error": 0.9804987701354548 - }, - "001632": { - "activation_energy_pred": 120.48235533648403, - "activation_energy_ref": 126.72196155050187, - "activation_energy_abs_error": 6.23960621401784, - "enthalpy_of_reaction_pred": 86.40949484601151, - "enthalpy_of_reaction_ref": 88.67541801178595, - "enthalpy_of_reaction_abs_error": 2.2659231657744385 - }, - "004172": { - "activation_energy_pred": 86.9049363071972, - "activation_energy_ref": 94.21870321969618, - "activation_energy_abs_error": 7.313766912498977, - "enthalpy_of_reaction_pred": 77.31138801312773, - "enthalpy_of_reaction_ref": 83.50794049570686, - "enthalpy_of_reaction_abs_error": 6.196552482579136 - }, - "001400": { - "activation_energy_pred": 129.4678618372709, - "activation_energy_ref": 133.33337715631933, - "activation_energy_abs_error": 3.865515319048427, - "enthalpy_of_reaction_pred": 82.81754425232066, - "enthalpy_of_reaction_ref": 81.39160726655973, - "enthalpy_of_reaction_abs_error": 1.4259369857609272 - }, - "003357": { - "activation_energy_pred": 70.9382092168089, - "activation_energy_ref": 74.42391614170629, - "activation_energy_abs_error": 3.4857069248973858, - "enthalpy_of_reaction_pred": -9.458427895558998, - "enthalpy_of_reaction_ref": -8.01327642594697, - "enthalpy_of_reaction_abs_error": 1.4451514696120284 - }, - "002285": { - "activation_energy_pred": 84.42772900123964, - "activation_energy_ref": 83.77328493792447, - "activation_energy_abs_error": 0.654444063315168, - "enthalpy_of_reaction_pred": 24.09647106731427, - "enthalpy_of_reaction_ref": 24.042280078632757, - "enthalpy_of_reaction_abs_error": 0.054190988681511953 - }, - "010740": { - "activation_energy_pred": 111.51936890213983, - "activation_energy_ref": 115.3856488991878, - "activation_energy_abs_error": 3.866279997047968, - "enthalpy_of_reaction_pred": 43.35112785472302, - "enthalpy_of_reaction_ref": 43.48738814253011, - "enthalpy_of_reaction_abs_error": 0.1362602878070902 - }, - "011692": { - "activation_energy_pred": 120.61747573499451, - "activation_energy_ref": 121.94890472345287, - "activation_energy_abs_error": 1.3314289884583559, - "enthalpy_of_reaction_pred": 60.42133819957962, - "enthalpy_of_reaction_ref": 60.46734515708522, - "enthalpy_of_reaction_abs_error": 0.0460069575055968 - }, - "006625": { - "activation_energy_pred": 118.52310955812573, - "activation_energy_ref": 123.86689457701868, - "activation_energy_abs_error": 5.343785018892959, - "enthalpy_of_reaction_pred": 97.286686925916, - "enthalpy_of_reaction_ref": 96.77773112620343, - "enthalpy_of_reaction_abs_error": 0.5089557997125667 - }, - "004516": { - "activation_energy_pred": 62.29050371228368, - "activation_energy_ref": 66.53204917773837, - "activation_energy_abs_error": 4.241545465454692, - "enthalpy_of_reaction_pred": 42.42780513159232, - "enthalpy_of_reaction_ref": 40.90941384315374, - "enthalpy_of_reaction_abs_error": 1.518391288438579 - }, - "001858": { - "activation_energy_pred": 114.63839810100035, - "activation_energy_ref": 116.27404176502023, - "activation_energy_abs_error": 1.6356436640198808, - "enthalpy_of_reaction_pred": 18.466454462788533, - "enthalpy_of_reaction_ref": 18.518875813373597, - "enthalpy_of_reaction_abs_error": 0.05242135058506392 - }, - "001064": { - "activation_energy_pred": 71.43365067799459, - "activation_energy_ref": 72.51191919163102, - "activation_energy_abs_error": 1.0782685136364307, - "enthalpy_of_reaction_pred": 64.84653125071782, - "enthalpy_of_reaction_ref": 64.78561921569053, - "enthalpy_of_reaction_abs_error": 0.06091203502728604 - }, - "009209": { - "activation_energy_pred": 83.3467658131267, - "activation_energy_ref": 83.77361883569392, - "activation_energy_abs_error": 0.42685302256722935, - "enthalpy_of_reaction_pred": 55.714644318213686, - "enthalpy_of_reaction_ref": 53.61816170209204, - "enthalpy_of_reaction_abs_error": 2.096482616121648 - }, - "003733": { - "activation_energy_pred": 51.706072495813714, - "activation_energy_ref": 53.84190490320907, - "activation_energy_abs_error": 2.1358324073953554, - "enthalpy_of_reaction_pred": 33.59993909570039, - "enthalpy_of_reaction_ref": 29.998761811322765, - "enthalpy_of_reaction_abs_error": 3.601177284377627 - }, - "006241": { - "activation_energy_pred": 94.4041184243979, - "activation_energy_ref": 97.37970527246944, - "activation_energy_abs_error": 2.9755868480715435, - "enthalpy_of_reaction_pred": 92.08455158336437, - "enthalpy_of_reaction_ref": 91.638099718577, - "enthalpy_of_reaction_abs_error": 0.4464518647873774 - }, - "007393": { - "activation_energy_pred": 66.32159560109721, - "activation_energy_ref": 68.81260094000027, - "activation_energy_abs_error": 2.491005338903051, - "enthalpy_of_reaction_pred": 60.578978664503666, - "enthalpy_of_reaction_ref": 58.90781217077165, - "enthalpy_of_reaction_abs_error": 1.6711664937320165 - }, - "010324": { - "activation_energy_pred": 75.93766396160936, - "activation_energy_ref": 76.15567424256005, - "activation_energy_abs_error": 0.2180102809506934, - "enthalpy_of_reaction_pred": -13.466999717988074, - "enthalpy_of_reaction_ref": -13.390631505957572, - "enthalpy_of_reaction_abs_error": 0.07636821203050204 - }, - "003501": { - "activation_energy_pred": 99.85397449755692, - "activation_energy_ref": 96.65202987621888, - "activation_energy_abs_error": 3.2019446213380434, - "enthalpy_of_reaction_pred": 26.708798771782313, - "enthalpy_of_reaction_ref": 28.904220230848296, - "enthalpy_of_reaction_abs_error": 2.195421459065983 - }, - "006073": { - "activation_energy_pred": 100.07917516175075, - "activation_energy_ref": 102.32094410780701, - "activation_energy_abs_error": 2.241768946056254, - "enthalpy_of_reaction_pred": 36.61762799572898, - "enthalpy_of_reaction_ref": 38.04214325413341, - "enthalpy_of_reaction_abs_error": 1.4245152584044263 - }, - "009807": { - "activation_energy_pred": 95.34996121397126, - "activation_energy_ref": 95.4061106768495, - "activation_energy_abs_error": 0.05614946287823841, - "enthalpy_of_reaction_pred": -4.346372818690725, - "enthalpy_of_reaction_ref": -4.755108927318361, - "enthalpy_of_reaction_abs_error": 0.408736108627636 - }, - "010116": { - "activation_energy_pred": 125.59441041338141, - "activation_energy_ref": 127.11553196416935, - "activation_energy_abs_error": 1.5211215507879388, - "enthalpy_of_reaction_pred": 46.21117628979846, - "enthalpy_of_reaction_ref": 47.14448511102819, - "enthalpy_of_reaction_abs_error": 0.9333088212297298 - }, - "004724": { - "activation_energy_pred": 61.41222112198011, - "activation_energy_ref": 61.781009272730444, - "activation_energy_abs_error": 0.36878815075033344, - "enthalpy_of_reaction_pred": 36.178486700577196, - "enthalpy_of_reaction_ref": 38.46155205971445, - "enthalpy_of_reaction_abs_error": 2.283065359137254 - }, - "000384": { - "activation_energy_pred": 68.37092164516798, - "activation_energy_ref": 69.02195779667818, - "activation_energy_abs_error": 0.6510361515101977, - "enthalpy_of_reaction_pred": 29.92916826956207, - "enthalpy_of_reaction_ref": 25.18631703182473, - "enthalpy_of_reaction_abs_error": 4.742851237737341 - }, - "001256": { - "activation_energy_pred": 73.14517572580371, - "activation_energy_ref": 74.92525308328914, - "activation_energy_abs_error": 1.7800773574854247, - "enthalpy_of_reaction_pred": 46.301256555481814, - "enthalpy_of_reaction_ref": 48.08797675796086, - "enthalpy_of_reaction_abs_error": 1.7867202024790458 - }, - "005430": { - "activation_energy_pred": 72.89745499519631, - "activation_energy_ref": 74.25734300495242, - "activation_energy_abs_error": 1.359888009756105, - "enthalpy_of_reaction_pred": 6.823580124677392, - "enthalpy_of_reaction_ref": 8.072752775682602, - "enthalpy_of_reaction_abs_error": 1.2491726510052104 - }, - "000142": { - "activation_energy_pred": 67.78539991829894, - "activation_energy_ref": 70.92351129523013, - "activation_energy_abs_error": 3.1381113769311924, - "enthalpy_of_reaction_pred": 60.69157899660058, - "enthalpy_of_reaction_ref": 64.93469362400356, - "enthalpy_of_reaction_abs_error": 4.243114627402974 - }, - "001090": { - "activation_energy_pred": 47.49482007563347, - "activation_energy_ref": 53.312386072968366, - "activation_energy_abs_error": 5.817565997334896, - "enthalpy_of_reaction_pred": 12.588717127684504, - "enthalpy_of_reaction_ref": 9.380522193096112, - "enthalpy_of_reaction_abs_error": 3.2081949345883913 - }, - "002615": { - "activation_energy_pred": 81.36499996835482, - "activation_energy_ref": 84.47782362141879, - "activation_energy_abs_error": 3.1128236530639697, - "enthalpy_of_reaction_pred": 19.907738713547587, - "enthalpy_of_reaction_ref": 19.228676728351275, - "enthalpy_of_reaction_abs_error": 0.6790619851963129 - }, - "011202": { - "activation_energy_pred": 108.73814069951186, - "activation_energy_ref": 109.48941623137216, - "activation_energy_abs_error": 0.7512755318603013, - "enthalpy_of_reaction_pred": 29.152225978148635, - "enthalpy_of_reaction_ref": 29.795388571015792, - "enthalpy_of_reaction_abs_error": 0.6431625928671565 - }, - "007367": { - "activation_energy_pred": 103.00678379609599, - "activation_energy_ref": 119.01062880450627, - "activation_energy_abs_error": 16.00384500841028, - "enthalpy_of_reaction_pred": 19.56993771728594, - "enthalpy_of_reaction_ref": 16.89737645702553, - "enthalpy_of_reaction_abs_error": 2.6725612602604087 - }, - "002427": { - "activation_energy_pred": 66.2089952690294, - "activation_energy_ref": 62.829588860680815, - "activation_energy_abs_error": 3.3794064083485864, - "enthalpy_of_reaction_pred": 22.148485322162742, - "enthalpy_of_reaction_ref": 25.819052507082233, - "enthalpy_of_reaction_abs_error": 3.6705671849194914 - }, - "007969": { - "activation_energy_pred": 67.08727785933297, - "activation_energy_ref": 68.19548699868028, - "activation_energy_abs_error": 1.1082091393473092, - "enthalpy_of_reaction_pred": 52.53931495329016, - "enthalpy_of_reaction_ref": 51.99594679672737, - "enthalpy_of_reaction_abs_error": 0.5433681565627921 - }, - "006087": { - "activation_energy_pred": 68.67494254180929, - "activation_energy_ref": 67.85540862815105, - "activation_energy_abs_error": 0.8195339136582334, - "enthalpy_of_reaction_pred": 24.287891631858656, - "enthalpy_of_reaction_ref": 23.16915138019249, - "enthalpy_of_reaction_abs_error": 1.1187402516661678 - }, - "011030": { - "activation_energy_pred": 43.70018888422055, - "activation_energy_ref": 43.63330611542915, - "activation_energy_abs_error": 0.06688276879140176, - "enthalpy_of_reaction_pred": 21.157602399762254, - "enthalpy_of_reaction_ref": 9.650892421224853, - "enthalpy_of_reaction_abs_error": 11.506709978537401 - }, - "008921": { - "activation_energy_pred": 125.72953081189189, - "activation_energy_ref": 128.07571774703683, - "activation_energy_abs_error": 2.3461869351449423, - "enthalpy_of_reaction_pred": 111.63196923420765, - "enthalpy_of_reaction_ref": 108.4715908189246, - "enthalpy_of_reaction_abs_error": 3.1603784152830485 - }, - "007155": { - "activation_energy_pred": 53.417597543564625, - "activation_energy_ref": 55.51314505119808, - "activation_energy_abs_error": 2.095547507633455, - "enthalpy_of_reaction_pred": 12.63375726051163, - "enthalpy_of_reaction_ref": 13.448223507642979, - "enthalpy_of_reaction_abs_error": 0.8144662471313495 - }, - "005602": { - "activation_energy_pred": 75.7912835298921, - "activation_energy_ref": 77.5835509141616, - "activation_energy_abs_error": 1.7922673842695076, - "enthalpy_of_reaction_pred": 57.34734913351713, - "enthalpy_of_reaction_ref": 57.3515478183981, - "enthalpy_of_reaction_abs_error": 0.004198684880975634 - }, - "000370": { - "activation_energy_pred": 59.84707650594646, - "activation_energy_ref": 60.90958225444774, - "activation_energy_abs_error": 1.0625057485012803, - "enthalpy_of_reaction_pred": 38.29537294388865, - "enthalpy_of_reaction_ref": 39.92857270821696, - "enthalpy_of_reaction_abs_error": 1.6331997643283103 - }, - "008579": { - "activation_energy_pred": 89.19072304863948, - "activation_energy_ref": 90.42903201575973, - "activation_energy_abs_error": 1.238308967120247, - "enthalpy_of_reaction_pred": 79.67599498701748, - "enthalpy_of_reaction_ref": 77.93530679633841, - "enthalpy_of_reaction_abs_error": 1.7406881906790659 - }, - "003191": { - "activation_energy_pred": 85.71700280364894, - "activation_energy_ref": 88.39071371078899, - "activation_energy_abs_error": 2.673710907140048, - "enthalpy_of_reaction_pred": 1.3624640182970325, - "enthalpy_of_reaction_ref": -0.42748002041480504, - "enthalpy_of_reaction_abs_error": 1.7899440387118375 - }, - "002043": { - "activation_energy_pred": 77.64918900938937, - "activation_energy_ref": 76.67457034174004, - "activation_energy_abs_error": 0.974618667649338, - "enthalpy_of_reaction_pred": 62.53822444289108, - "enthalpy_of_reaction_ref": 61.55613573885057, - "enthalpy_of_reaction_abs_error": 0.9820887040405069 - }, - "010586": { - "activation_energy_pred": 133.67911425748025, - "activation_energy_ref": 134.03453262260882, - "activation_energy_abs_error": 0.35541836512857117, - "enthalpy_of_reaction_pred": 86.11673398257699, - "enthalpy_of_reaction_ref": 86.7128276102012, - "enthalpy_of_reaction_abs_error": 0.5960936276242137 - }, - "007531": { - "activation_energy_pred": 110.15690488382825, - "activation_energy_ref": 111.89862964497297, - "activation_energy_abs_error": 1.7417247611447237, - "enthalpy_of_reaction_pred": 36.527547730045626, - "enthalpy_of_reaction_ref": 33.565150406211615, - "enthalpy_of_reaction_abs_error": 2.9623973238340113 - }, - "011454": { - "activation_energy_pred": 57.583809830917744, - "activation_energy_ref": 57.72904784057755, - "activation_energy_abs_error": 0.14523800965980627, - "enthalpy_of_reaction_pred": 23.98387073521735, - "enthalpy_of_reaction_ref": 25.94767406056053, - "enthalpy_of_reaction_abs_error": 1.9638033253431786 - }, - "005266": { - "activation_energy_pred": 150.6705043698894, - "activation_energy_ref": 155.48867500785855, - "activation_energy_abs_error": 4.8181706379691605, - "enthalpy_of_reaction_pred": 99.5612136341515, - "enthalpy_of_reaction_ref": 101.76241413515527, - "enthalpy_of_reaction_abs_error": 2.2012005010037683 - }, - "000714": { - "activation_energy_pred": 85.45239202323137, - "activation_energy_ref": 87.23058716434753, - "activation_energy_abs_error": 1.7781951411161572, - "enthalpy_of_reaction_pred": 78.43739133400959, - "enthalpy_of_reaction_ref": 80.86734175725724, - "enthalpy_of_reaction_abs_error": 2.4299504232476465 - }, - "005054": { - "activation_energy_pred": 85.04703082769993, - "activation_energy_ref": 86.88748331970419, - "activation_energy_abs_error": 1.8404524920042604, - "enthalpy_of_reaction_pred": 57.189708668593084, - "enthalpy_of_reaction_ref": 58.66242918066564, - "enthalpy_of_reaction_abs_error": 1.4727205120725557 - }, - "004186": { - "activation_energy_pred": 65.26315247948514, - "activation_energy_ref": 66.71165305029717, - "activation_energy_abs_error": 1.4485005708120298, - "enthalpy_of_reaction_pred": 53.15861677977955, - "enthalpy_of_reaction_ref": 48.333386856422294, - "enthalpy_of_reaction_abs_error": 4.825229923357256 - }, - "005868": { - "activation_energy_pred": 118.81587042156025, - "activation_energy_ref": 127.16458638597396, - "activation_energy_abs_error": 8.348715964413714, - "enthalpy_of_reaction_pred": 96.70116519904695, - "enthalpy_of_reaction_ref": 97.30988173105288, - "enthalpy_of_reaction_abs_error": 0.6087165320059285 - }, - "000526": { - "activation_energy_pred": 70.04866659329855, - "activation_energy_ref": 68.39820857043378, - "activation_energy_abs_error": 1.6504580228647683, - "enthalpy_of_reaction_pred": 56.72804730702774, - "enthalpy_of_reaction_ref": 48.95715302534518, - "enthalpy_of_reaction_abs_error": 7.770894281682558 - }, - "009699": { - "activation_energy_pred": 55.08408245854662, - "activation_energy_ref": 59.03249447082635, - "activation_energy_abs_error": 3.948412012279732, - "enthalpy_of_reaction_pred": 10.381750618718797, - "enthalpy_of_reaction_ref": 9.967995160724968, - "enthalpy_of_reaction_abs_error": 0.4137554579938296 - }, - "002271": { - "activation_energy_pred": 68.90014320597402, - "activation_energy_ref": 70.16759038082091, - "activation_energy_abs_error": 1.2674471748468932, - "enthalpy_of_reaction_pred": 68.05564071529079, - "enthalpy_of_reaction_ref": 64.5573324697034, - "enthalpy_of_reaction_abs_error": 3.4983082455873955 - }, - "007703": { - "activation_energy_pred": 117.48718650289811, - "activation_energy_ref": 119.44923080239096, - "activation_energy_abs_error": 1.9620442994928453, - "enthalpy_of_reaction_pred": 36.437467464391375, - "enthalpy_of_reaction_ref": 38.164220260543516, - "enthalpy_of_reaction_abs_error": 1.726752796152141 - }, - "011666": { - "activation_energy_pred": 92.37731244676979, - "activation_energy_ref": 91.88304445598624, - "activation_energy_abs_error": 0.49426799078355543, - "enthalpy_of_reaction_pred": 67.96556044960744, - "enthalpy_of_reaction_ref": 66.07600856662611, - "enthalpy_of_reaction_abs_error": 1.8895518829813227 - }, - "008317": { - "activation_energy_pred": 83.00896481689415, - "activation_energy_ref": 79.9576731834677, - "activation_energy_abs_error": 3.0512916334264446, - "enthalpy_of_reaction_pred": 65.21811234662891, - "enthalpy_of_reaction_ref": 71.71965010612621, - "enthalpy_of_reaction_abs_error": 6.501537759497296 - }, - "000946": { - "activation_energy_pred": 87.25399733668019, - "activation_energy_ref": 88.73368709614442, - "activation_energy_abs_error": 1.479689759464236, - "enthalpy_of_reaction_pred": 78.49369150005805, - "enthalpy_of_reaction_ref": 76.19590537942713, - "enthalpy_of_reaction_abs_error": 2.297786120630917 - }, - "001894": { - "activation_energy_pred": 114.10917654019431, - "activation_energy_ref": 118.1592356529145, - "activation_energy_abs_error": 4.0500591127201915, - "enthalpy_of_reaction_pred": 44.66855174017837, - "enthalpy_of_reaction_ref": 44.74182195487083, - "enthalpy_of_reaction_abs_error": 0.07327021469245665 - }, - "005408": { - "activation_energy_pred": 132.83461176679702, - "activation_energy_ref": 136.98303161174408, - "activation_energy_abs_error": 4.148419844947057, - "enthalpy_of_reaction_pred": 85.02451076128636, - "enthalpy_of_reaction_ref": 84.1414397128101, - "enthalpy_of_reaction_abs_error": 0.8830710484762676 - }, - "000348": { - "activation_energy_pred": 66.49049609925714, - "activation_energy_ref": 69.06349465527455, - "activation_energy_abs_error": 2.57299855601741, - "enthalpy_of_reaction_pred": 14.04126141165034, - "enthalpy_of_reaction_ref": 14.93262679540203, - "enthalpy_of_reaction_abs_error": 0.8913653837516904 - }, - "011834": { - "activation_energy_pred": 99.71885409904644, - "activation_energy_ref": 112.54145503297332, - "activation_energy_abs_error": 12.822600933926878, - "enthalpy_of_reaction_pred": 66.61435646453174, - "enthalpy_of_reaction_ref": 67.65263610263355, - "enthalpy_of_reaction_abs_error": 1.0382796381018125 - }, - "006883": { - "activation_energy_pred": 95.32744114752859, - "activation_energy_ref": 99.10157219271059, - "activation_energy_abs_error": 3.7741310451820027, - "enthalpy_of_reaction_pred": 23.53346940682968, - "enthalpy_of_reaction_ref": 25.088706807116978, - "enthalpy_of_reaction_abs_error": 1.5552374002872966 - }, - "007951": { - "activation_energy_pred": 109.10972179539385, - "activation_energy_ref": 109.38198454258963, - "activation_energy_abs_error": 0.27226274719578214, - "enthalpy_of_reaction_pred": 106.27219342670287, - "enthalpy_of_reaction_ref": 101.87571121758083, - "enthalpy_of_reaction_abs_error": 4.396482209122041 - }, - "008125": { - "activation_energy_pred": 93.14299470497645, - "activation_energy_ref": 93.2591335256293, - "activation_energy_abs_error": 0.11613882065284997, - "enthalpy_of_reaction_pred": 12.003195400815457, - "enthalpy_of_reaction_ref": 10.887930793163832, - "enthalpy_of_reaction_abs_error": 1.1152646076516248 - }, - "011008": { - "activation_energy_pred": 85.93657345123938, - "activation_energy_ref": 85.53555047744885, - "activation_energy_abs_error": 0.401022973790532, - "enthalpy_of_reaction_pred": 66.6368765309744, - "enthalpy_of_reaction_ref": 66.60830080040614, - "enthalpy_of_reaction_abs_error": 0.02857573056826368 - }, - "008919": { - "activation_energy_pred": 61.18702045781538, - "activation_energy_ref": 63.46394807944307, - "activation_energy_abs_error": 2.276927621627692, - "enthalpy_of_reaction_pred": 11.462713806773536, - "enthalpy_of_reaction_ref": 12.514752308139578, - "enthalpy_of_reaction_abs_error": 1.0520385013660416 - }, - "008541": { - "activation_energy_pred": 65.37575281155296, - "activation_energy_ref": 70.60835835311445, - "activation_energy_abs_error": 5.232605541561497, - "enthalpy_of_reaction_pred": -4.931894545559771, - "enthalpy_of_reaction_ref": -4.28625011787517, - "enthalpy_of_reaction_abs_error": 0.6456444276846014 - }, - "009493": { - "activation_energy_pred": 78.52747159969294, - "activation_energy_ref": 80.29304699014756, - "activation_energy_abs_error": 1.7655753904546145, - "enthalpy_of_reaction_pred": 76.72586628625868, - "enthalpy_of_reaction_ref": 77.85319975740276, - "enthalpy_of_reaction_abs_error": 1.1273334711440839 - }, - "007509": { - "activation_energy_pred": 84.2025283370458, - "activation_energy_ref": 84.93172335851705, - "activation_energy_abs_error": 0.7291950214712415, - "enthalpy_of_reaction_pred": 66.43419593322324, - "enthalpy_of_reaction_ref": 66.23650352141703, - "enthalpy_of_reaction_abs_error": 0.19769241180620156 - }, - "003995": { - "activation_energy_pred": 86.08295388295664, - "activation_energy_ref": 89.4524510424526, - "activation_energy_abs_error": 3.3694971594959497, - "enthalpy_of_reaction_pred": 20.695941038196906, - "enthalpy_of_reaction_ref": 22.794855107553303, - "enthalpy_of_reaction_abs_error": 2.098914069356397 - }, - "002847": { - "activation_energy_pred": 95.89044280798407, - "activation_energy_ref": 105.75222288974328, - "activation_energy_abs_error": 9.861780081759207, - "enthalpy_of_reaction_pred": 43.47498821999761, - "enthalpy_of_reaction_ref": 39.73871658620192, - "enthalpy_of_reaction_abs_error": 3.7362716337956954 - }, - "008773": { - "activation_energy_pred": 117.84750756560243, - "activation_energy_ref": 120.66576059663203, - "activation_energy_abs_error": 2.818253031029599, - "enthalpy_of_reaction_pred": 18.106133400113322, - "enthalpy_of_reaction_ref": 19.135606911120703, - "enthalpy_of_reaction_abs_error": 1.0294735110073816 - }, - "002249": { - "activation_energy_pred": 131.0104863869201, - "activation_energy_ref": 135.9172698110342, - "activation_energy_abs_error": 4.90678342411411, - "enthalpy_of_reaction_pred": 41.572042607702315, - "enthalpy_of_reaction_ref": 43.643674203107366, - "enthalpy_of_reaction_abs_error": 2.0716315954050515 - }, - "005850": { - "activation_energy_pred": 71.10710971493972, - "activation_energy_ref": 74.48715842678212, - "activation_energy_abs_error": 3.3800487118423916, - "enthalpy_of_reaction_pred": -7.183901187352603, - "enthalpy_of_reaction_ref": -6.289787770219846, - "enthalpy_of_reaction_abs_error": 0.8941134171327576 - }, - "004982": { - "activation_energy_pred": 114.51453773572575, - "activation_energy_ref": 117.24372659769142, - "activation_energy_abs_error": 2.7291888619656675, - "enthalpy_of_reaction_pred": 79.24811372507247, - "enthalpy_of_reaction_ref": 84.74379720457364, - "enthalpy_of_reaction_abs_error": 5.495683479501167 - }, - "004378": { - "activation_energy_pred": 116.40622331484337, - "activation_energy_ref": 119.85902359039756, - "activation_energy_abs_error": 3.452800275554182, - "enthalpy_of_reaction_pred": 40.25461872224696, - "enthalpy_of_reaction_ref": 41.61615213552432, - "enthalpy_of_reaction_abs_error": 1.3615334132773569 - }, - "009467": { - "activation_energy_pred": 36.212266800226644, - "activation_energy_ref": 35.618331209698226, - "activation_energy_abs_error": 0.5939355905284174, - "enthalpy_of_reaction_pred": -11.41767367394641, - "enthalpy_of_reaction_ref": -10.908440374798374, - "enthalpy_of_reaction_abs_error": 0.5092332991480362 - }, - "003961": { - "activation_energy_pred": 115.8995218204218, - "activation_energy_ref": 119.10135085790535, - "activation_energy_abs_error": 3.2018290374835487, - "enthalpy_of_reaction_pred": 53.462637676420854, - "enthalpy_of_reaction_ref": 51.66834927545278, - "enthalpy_of_reaction_abs_error": 1.794288400968071 - }, - "011498": { - "activation_energy_pred": 64.97039161602152, - "activation_energy_ref": 72.82709597915527, - "activation_energy_abs_error": 7.856704363133758, - "enthalpy_of_reaction_pred": 54.205799868213944, - "enthalpy_of_reaction_ref": 54.88645399798406, - "enthalpy_of_reaction_abs_error": 0.6806541297701187 - }, - "008787": { - "activation_energy_pred": 103.20946439387626, - "activation_energy_ref": 101.14651015761774, - "activation_energy_abs_error": 2.06295423625852, - "enthalpy_of_reaction_pred": 0.788202324649319, - "enthalpy_of_reaction_ref": 0.6344281193159986, - "enthalpy_of_reaction_abs_error": 0.15377420533332042 - }, - "009655": { - "activation_energy_pred": 74.47385964446585, - "activation_energy_ref": 78.72056277349475, - "activation_energy_abs_error": 4.2467031290289015, - "enthalpy_of_reaction_pred": 49.90446718237945, - "enthalpy_of_reaction_ref": 53.654020415910054, - "enthalpy_of_reaction_abs_error": 3.749553233530605 - }, - "010778": { - "activation_energy_pred": 49.27390532265417, - "activation_energy_ref": 52.16997863640427, - "activation_energy_abs_error": 2.896073313750094, - "enthalpy_of_reaction_pred": 16.191927754553035, - "enthalpy_of_reaction_ref": 20.347501355805434, - "enthalpy_of_reaction_abs_error": 4.155573601252399 - }, - "005098": { - "activation_energy_pred": 50.906610137972166, - "activation_energy_ref": 54.52252367946494, - "activation_energy_abs_error": 3.615913541492773, - "enthalpy_of_reaction_pred": 15.268605031436891, - "enthalpy_of_reaction_ref": 17.090931056984118, - "enthalpy_of_reaction_abs_error": 1.822326025547227 - }, - "001438": { - "activation_energy_pred": 106.90275528642815, - "activation_energy_ref": 115.66559190946282, - "activation_energy_abs_error": 8.762836623034673, - "enthalpy_of_reaction_pred": 62.35806391155347, - "enthalpy_of_reaction_ref": 63.87963161239168, - "enthalpy_of_reaction_abs_error": 1.5215677008382045 - }, - "004976": { - "activation_energy_pred": 88.9317422848253, - "activation_energy_ref": 90.93705801974284, - "activation_energy_abs_error": 2.005315734917531, - "enthalpy_of_reaction_pred": -1.1485233873245306, - "enthalpy_of_reaction_ref": -1.5005400697991718, - "enthalpy_of_reaction_abs_error": 0.35201668247464113 - }, - "009231": { - "activation_energy_pred": 71.72641154142912, - "activation_energy_ref": 73.07539525657194, - "activation_energy_abs_error": 1.348983715142822, - "enthalpy_of_reaction_pred": 39.25247576663969, - "enthalpy_of_reaction_ref": 40.77054901365773, - "enthalpy_of_reaction_abs_error": 1.5180732470180374 - }, - "006279": { - "activation_energy_pred": 90.14782587141963, - "activation_energy_ref": 96.91350214584963, - "activation_energy_abs_error": 6.765676274430007, - "enthalpy_of_reaction_pred": 28.01496262405999, - "enthalpy_of_reaction_ref": 28.335429913946427, - "enthalpy_of_reaction_abs_error": 0.32046728988643736 - }, - "001860": { - "activation_energy_pred": 65.46583307723631, - "activation_energy_ref": 67.38920336804586, - "activation_energy_abs_error": 1.9233702908095438, - "enthalpy_of_reaction_pred": -10.066469688841607, - "enthalpy_of_reaction_ref": -9.862675919721369, - "enthalpy_of_reaction_abs_error": 0.20379376912023872 - }, - "009003": { - "activation_energy_pred": 60.42133819957962, - "activation_energy_ref": 62.69967181395623, - "activation_energy_abs_error": 2.2783336143766064, - "enthalpy_of_reaction_pred": 29.343646542693023, - "enthalpy_of_reaction_ref": 31.119969656894682, - "enthalpy_of_reaction_abs_error": 1.7763231142016593 - }, - "006877": { - "activation_energy_pred": 67.67279958620202, - "activation_energy_ref": 69.87310370954219, - "activation_energy_abs_error": 2.2003041233401746, - "enthalpy_of_reaction_pred": 54.340920266724424, - "enthalpy_of_reaction_ref": 51.72510863482603, - "enthalpy_of_reaction_abs_error": 2.6158116318983957 - }, - "010912": { - "activation_energy_pred": 130.86410595520283, - "activation_energy_ref": 134.5759956559923, - "activation_energy_abs_error": 3.7118897007894702, - "enthalpy_of_reaction_pred": 27.29432049865136, - "enthalpy_of_reaction_ref": 27.169410363421775, - "enthalpy_of_reaction_abs_error": 0.12491013522958383 - }, - "003539": { - "activation_energy_pred": 56.12000551374513, - "activation_energy_ref": 57.86195490707178, - "activation_energy_abs_error": 1.7419493933266494, - "enthalpy_of_reaction_pred": 32.451415708404966, - "enthalpy_of_reaction_ref": 34.087292047042865, - "enthalpy_of_reaction_abs_error": 1.6358763386378996 - }, - "007199": { - "activation_energy_pred": 54.18327980180038, - "activation_energy_ref": 53.98675498054945, - "activation_energy_abs_error": 0.1965248212509323, - "enthalpy_of_reaction_pred": 20.786021303851157, - "enthalpy_of_reaction_ref": 18.876538128242828, - "enthalpy_of_reaction_abs_error": 1.9094831756083295 - }, - "005053": { - "activation_energy_pred": 94.98964015126694, - "activation_energy_ref": 95.67341476830188, - "activation_energy_abs_error": 0.6837746170349419, - "enthalpy_of_reaction_pred": 75.50978269966436, - "enthalpy_of_reaction_ref": 75.33896711509442, - "enthalpy_of_reaction_abs_error": 0.17081558456993662 - }, - "004181": { - "activation_energy_pred": 75.30710210191319, - "activation_energy_ref": 77.75421949135489, - "activation_energy_abs_error": 2.4471173894417007, - "enthalpy_of_reaction_pred": 8.557625238841865, - "enthalpy_of_reaction_ref": 6.044378236547345, - "enthalpy_of_reaction_abs_error": 2.51324700229452 - }, - "000521": { - "activation_energy_pred": 114.22177687226213, - "activation_energy_ref": 119.91595890340977, - "activation_energy_abs_error": 5.694182031147648, - "enthalpy_of_reaction_pred": 47.280879444646416, - "enthalpy_of_reaction_ref": 46.39632366475416, - "enthalpy_of_reaction_abs_error": 0.8845557798922528 - }, - "002276": { - "activation_energy_pred": 109.04216159615316, - "activation_energy_ref": 110.71274440025445, - "activation_energy_abs_error": 1.6705828041012865, - "enthalpy_of_reaction_pred": 34.18546082259854, - "enthalpy_of_reaction_ref": 35.08115601114696, - "enthalpy_of_reaction_abs_error": 0.8956951885484159 - }, - "007704": { - "activation_energy_pred": 113.3209742155741, - "activation_energy_ref": 117.22016518656164, - "activation_energy_abs_error": 3.899190970987547, - "enthalpy_of_reaction_pred": 80.91459863999626, - "enthalpy_of_reaction_ref": 83.17175462914747, - "enthalpy_of_reaction_abs_error": 2.257155989151215 - }, - "011661": { - "activation_energy_pred": 82.06312202732079, - "activation_energy_ref": 84.44370059875655, - "activation_energy_abs_error": 2.3805785714357626, - "enthalpy_of_reaction_pred": 53.124836680159206, - "enthalpy_of_reaction_ref": 52.418287765729474, - "enthalpy_of_reaction_abs_error": 0.7065489144297317 - }, - "003196": { - "activation_energy_pred": 98.23252971546026, - "activation_energy_ref": 101.20201531381463, - "activation_energy_abs_error": 2.9694855983543675, - "enthalpy_of_reaction_pred": 80.3966371123679, - "enthalpy_of_reaction_ref": 80.99865030616638, - "enthalpy_of_reaction_abs_error": 0.6020131937984843 - }, - "002044": { - "activation_energy_pred": 81.27491970270057, - "activation_energy_ref": 86.17185629319283, - "activation_energy_abs_error": 4.89693659049226, - "enthalpy_of_reaction_pred": 14.93080403516069, - "enthalpy_of_reaction_ref": 16.130393429513788, - "enthalpy_of_reaction_abs_error": 1.1995893943530973 - }, - "007536": { - "activation_energy_pred": 97.10652639454929, - "activation_energy_ref": 99.1242111022002, - "activation_energy_abs_error": 2.017684707650915, - "enthalpy_of_reaction_pred": 23.938830602361122, - "enthalpy_of_reaction_ref": 24.298291007988155, - "enthalpy_of_reaction_abs_error": 0.35946040562703274 - }, - "010581": { - "activation_energy_pred": 91.05988856134354, - "activation_energy_ref": 98.89872380127781, - "activation_energy_abs_error": 7.838835239934269, - "enthalpy_of_reaction_pred": 69.49692496607895, - "enthalpy_of_reaction_ref": 60.00171406799927, - "enthalpy_of_reaction_abs_error": 9.495210898079677 - }, - "011453": { - "activation_energy_pred": 66.86207719513914, - "activation_energy_ref": 67.27109473140445, - "activation_energy_abs_error": 0.4090175362653099, - "enthalpy_of_reaction_pred": 18.55653472847189, - "enthalpy_of_reaction_ref": 18.67386405891739, - "enthalpy_of_reaction_abs_error": 0.11732933044550009 - }, - "002878": { - "activation_energy_pred": 71.67011137539521, - "activation_energy_ref": 72.16627424754552, - "activation_energy_abs_error": 0.4961628721503075, - "enthalpy_of_reaction_pred": 68.85510307314689, - "enthalpy_of_reaction_ref": 68.51789081247989, - "enthalpy_of_reaction_abs_error": 0.33721226066700183 - }, - "005261": { - "activation_energy_pred": 92.10707164977794, - "activation_energy_ref": 94.83124675869476, - "activation_energy_abs_error": 2.7241751089168247, - "enthalpy_of_reaction_pred": 51.570952097303234, - "enthalpy_of_reaction_ref": 51.07815254031448, - "enthalpy_of_reaction_abs_error": 0.4927995569887571 - }, - "000713": { - "activation_energy_pred": 67.35751865635393, - "activation_energy_ref": 69.30066436235211, - "activation_energy_abs_error": 1.9431457059981767, - "enthalpy_of_reaction_pred": 29.06214571246528, - "enthalpy_of_reaction_ref": 29.764357538428158, - "enthalpy_of_reaction_abs_error": 0.7022118259628769 - }, - "002420": { - "activation_energy_pred": 55.11786255816696, - "activation_energy_ref": 55.95721968455473, - "activation_energy_abs_error": 0.8393571263877675, - "enthalpy_of_reaction_pred": 27.181720166583546, - "enthalpy_of_reaction_ref": 26.572208677593153, - "enthalpy_of_reaction_abs_error": 0.6095114889903925 - }, - "011037": { - "activation_energy_pred": 117.73490723350551, - "activation_energy_ref": 117.27501001462224, - "activation_energy_abs_error": 0.4598972188832704, - "enthalpy_of_reaction_pred": 78.39235120118246, - "enthalpy_of_reaction_ref": 80.14764595945599, - "enthalpy_of_reaction_abs_error": 1.7552947582735214 - }, - "006080": { - "activation_energy_pred": 90.04648557250039, - "activation_energy_ref": 90.19491420086706, - "activation_energy_abs_error": 0.14842862836667337, - "enthalpy_of_reaction_pred": 0.8557625238609035, - "enthalpy_of_reaction_ref": 2.078044171212241, - "enthalpy_of_reaction_abs_error": 1.2222816473513376 - }, - "007152": { - "activation_energy_pred": 115.23517986107618, - "activation_energy_ref": 117.32068021516898, - "activation_energy_abs_error": 2.085500354092801, - "enthalpy_of_reaction_pred": 64.88031135036726, - "enthalpy_of_reaction_ref": 64.58093805747922, - "enthalpy_of_reaction_abs_error": 0.29937329288804904 - }, - "008926": { - "activation_energy_pred": 116.18102265064954, - "activation_energy_ref": 120.761114862049, - "activation_energy_abs_error": 4.58009221139946, - "enthalpy_of_reaction_pred": 84.29260860272916, - "enthalpy_of_reaction_ref": 88.40549977874616, - "enthalpy_of_reaction_abs_error": 4.112891176017001 - }, - "005605": { - "activation_energy_pred": 85.41861192361102, - "activation_energy_ref": 82.878894587775, - "activation_energy_abs_error": 2.5397173358360305, - "enthalpy_of_reaction_pred": 1.8353854130546097, - "enthalpy_of_reaction_ref": -2.104761201888323, - "enthalpy_of_reaction_abs_error": 3.9401466149429325 - }, - "000377": { - "activation_energy_pred": 57.471209498820826, - "activation_energy_ref": 57.63680978707271, - "activation_energy_abs_error": 0.16560028825188056, - "enthalpy_of_reaction_pred": -17.047690278443042, - "enthalpy_of_reaction_ref": -18.37439295448712, - "enthalpy_of_reaction_abs_error": 1.3267026760440785 - }, - "000979": { - "activation_energy_pred": 78.96661289484473, - "activation_energy_ref": 86.63765950806555, - "activation_energy_abs_error": 7.671046613220824, - "enthalpy_of_reaction_pred": -1.3061638522485737, - "enthalpy_of_reaction_ref": -0.3734555982227903, - "enthalpy_of_reaction_abs_error": 0.9327082540257834 - }, - "005437": { - "activation_energy_pred": 78.48243146683672, - "activation_energy_ref": 95.83320929697948, - "activation_energy_abs_error": 17.35077783014276, - "enthalpy_of_reaction_pred": 53.417597543564625, - "enthalpy_of_reaction_ref": 53.585563590109814, - "enthalpy_of_reaction_abs_error": 0.16796604654518887 - }, - "000145": { - "activation_energy_pred": 125.95473147608573, - "activation_energy_ref": 146.48671746940818, - "activation_energy_abs_error": 20.53198599332245, - "enthalpy_of_reaction_pred": 81.9280016288103, - "enthalpy_of_reaction_ref": 83.78873610313167, - "enthalpy_of_reaction_abs_error": 1.8607344743213616 - }, - "001097": { - "activation_energy_pred": 58.86745361672365, - "activation_energy_ref": 70.23763700178824, - "activation_energy_abs_error": 11.370183385064593, - "enthalpy_of_reaction_pred": 17.65573207172565, - "enthalpy_of_reaction_ref": 18.351290692051407, - "enthalpy_of_reaction_abs_error": 0.6955586203257553 - }, - "002612": { - "activation_energy_pred": 91.36390945798485, - "activation_energy_ref": 93.10125942685409, - "activation_energy_abs_error": 1.737349968869239, - "enthalpy_of_reaction_pred": 12.543676994857378, - "enthalpy_of_reaction_ref": 11.667151886416832, - "enthalpy_of_reaction_abs_error": 0.8765251084405463 - }, - "008328": { - "activation_energy_pred": 60.87173952796729, - "activation_energy_ref": 61.0417224415869, - "activation_energy_abs_error": 0.16998291361960582, - "enthalpy_of_reaction_pred": 6.3281386634917, - "enthalpy_of_reaction_ref": 7.396367680223193, - "enthalpy_of_reaction_abs_error": 1.0682290167314932 - }, - "011205": { - "activation_energy_pred": 133.62281409141724, - "activation_energy_ref": 137.82377912822994, - "activation_energy_abs_error": 4.200965036812704, - "enthalpy_of_reaction_pred": 27.924882358376635, - "enthalpy_of_reaction_ref": 28.2144021660788, - "enthalpy_of_reaction_abs_error": 0.28951980770216323 - }, - "007360": { - "activation_energy_pred": 83.0990450825484, - "activation_energy_ref": 85.45482979511144, - "activation_energy_abs_error": 2.355784712563036, - "enthalpy_of_reaction_pred": 56.52536670927657, - "enthalpy_of_reaction_ref": 55.74355020635994, - "enthalpy_of_reaction_abs_error": 0.7818165029166266 - }, - "006848": { - "activation_energy_pred": 79.69851505343104, - "activation_energy_ref": 79.88984537310898, - "activation_energy_abs_error": 0.19133031967794523, - "enthalpy_of_reaction_pred": 74.47385964443674, - "enthalpy_of_reaction_ref": 76.0964804602263, - "enthalpy_of_reaction_abs_error": 1.6226208157895599 - }, - "003506": { - "activation_energy_pred": 90.9022480964195, - "activation_energy_ref": 94.73156117205508, - "activation_energy_abs_error": 3.829313075635582, - "enthalpy_of_reaction_pred": 10.100249788491055, - "enthalpy_of_reaction_ref": 6.00554086084594, - "enthalpy_of_reaction_abs_error": 4.094708927645115 - }, - "009800": { - "activation_energy_pred": 88.34622055795626, - "activation_energy_ref": 89.33983907481888, - "activation_energy_abs_error": 0.9936185168626253, - "enthalpy_of_reaction_pred": 79.90119565121131, - "enthalpy_of_reaction_ref": 76.81751134712249, - "enthalpy_of_reaction_abs_error": 3.0836843040888198 - }, - "006074": { - "activation_energy_pred": 90.5306670005084, - "activation_energy_ref": 97.24018820966012, - "activation_energy_abs_error": 6.709521209151717, - "enthalpy_of_reaction_pred": 60.33125793389627, - "enthalpy_of_reaction_ref": 58.50601592392195, - "enthalpy_of_reaction_abs_error": 1.8252420099743176 - }, - "010111": { - "activation_energy_pred": 108.63680040062172, - "activation_energy_ref": 113.32422431572923, - "activation_energy_abs_error": 4.687423915107502, - "enthalpy_of_reaction_pred": 63.41650703319465, - "enthalpy_of_reaction_ref": 65.075414438179, - "enthalpy_of_reaction_abs_error": 1.6589074049843475 - }, - "004723": { - "activation_energy_pred": 64.21596939102164, - "activation_energy_ref": 65.1131745056191, - "activation_energy_abs_error": 0.8972051145974547, - "enthalpy_of_reaction_pred": 20.54956060645054, - "enthalpy_of_reaction_ref": 21.58099285600474, - "enthalpy_of_reaction_abs_error": 1.0314322495542 - }, - "000383": { - "activation_energy_pred": 97.01644612889504, - "activation_energy_ref": 99.44372837254195, - "activation_energy_abs_error": 2.427282243646914, - "enthalpy_of_reaction_pred": 81.00467890567961, - "enthalpy_of_reaction_ref": 84.1854161398951, - "enthalpy_of_reaction_abs_error": 3.180737234215485 - }, - "001251": { - "activation_energy_pred": 99.02073204010958, - "activation_energy_ref": 100.63958706421545, - "activation_energy_abs_error": 1.6188550241058692, - "enthalpy_of_reaction_pred": 76.24168485825066, - "enthalpy_of_reaction_ref": 76.49447901983513, - "enthalpy_of_reaction_abs_error": 0.2527941615844611 - }, - "004511": { - "activation_energy_pred": 58.03421115927631, - "activation_energy_ref": 60.531547029473586, - "activation_energy_abs_error": 2.4973358701972757, - "enthalpy_of_reaction_pred": 11.395153607532848, - "enthalpy_of_reaction_ref": 8.296570399426855, - "enthalpy_of_reaction_abs_error": 3.0985832081059925 - }, - "001063": { - "activation_energy_pred": 90.76712769787991, - "activation_energy_ref": 92.16935612243833, - "activation_energy_abs_error": 1.402228424558416, - "enthalpy_of_reaction_pred": 73.11139562615426, - "enthalpy_of_reaction_ref": 71.32083296039491, - "enthalpy_of_reaction_abs_error": 1.790562665759353 - }, - "003734": { - "activation_energy_pred": 84.46150910083088, - "activation_energy_ref": 88.125329798233, - "activation_energy_abs_error": 3.663820697402116, - "enthalpy_of_reaction_pred": 47.75380083944765, - "enthalpy_of_reaction_ref": 50.34045895570307, - "enthalpy_of_reaction_abs_error": 2.586658116255421 - }, - "006246": { - "activation_energy_pred": 89.81002487512887, - "activation_energy_ref": 92.22196099275607, - "activation_energy_abs_error": 2.4119361176271923, - "enthalpy_of_reaction_pred": 77.54784871049924, - "enthalpy_of_reaction_ref": 76.48579353600508, - "enthalpy_of_reaction_abs_error": 1.0620551744941622 - }, - "010323": { - "activation_energy_pred": 87.98589949525194, - "activation_energy_ref": 87.491242228396, - "activation_energy_abs_error": 0.49465726685593836, - "enthalpy_of_reaction_pred": 18.016053134429967, - "enthalpy_of_reaction_ref": 18.124620849703206, - "enthalpy_of_reaction_abs_error": 0.10856771527323872 - }, - "007394": { - "activation_energy_pred": 36.75274839423946, - "activation_energy_ref": 36.48616103010136, - "activation_energy_abs_error": 0.266587364138104, - "enthalpy_of_reaction_pred": 1.2611237193923444, - "enthalpy_of_reaction_ref": 1.4071824139973614, - "enthalpy_of_reaction_abs_error": 0.14605869460501708 - }, - "004175": { - "activation_energy_pred": 104.15530718342052, - "activation_energy_ref": 107.70984969157143, - "activation_energy_abs_error": 3.5545425081509165, - "enthalpy_of_reaction_pred": 56.39024631076609, - "enthalpy_of_reaction_ref": 55.3027326609008, - "enthalpy_of_reaction_abs_error": 1.0875136498652864 - }, - "001407": { - "activation_energy_pred": 69.654565431003, - "activation_energy_ref": 71.0166752388468, - "activation_energy_abs_error": 1.362109807843808, - "enthalpy_of_reaction_pred": 59.0250940816768, - "enthalpy_of_reaction_ref": 59.239727647276595, - "enthalpy_of_reaction_abs_error": 0.2146335655997973 - }, - "004949": { - "activation_energy_pred": 74.8116606407275, - "activation_energy_ref": 77.72155298086, - "activation_energy_abs_error": 2.909892340132501, - "enthalpy_of_reaction_pred": 36.64014806214254, - "enthalpy_of_reaction_ref": 39.01397454563994, - "enthalpy_of_reaction_abs_error": 2.373826483497396 - }, - "003350": { - "activation_energy_pred": 93.9086769632122, - "activation_energy_ref": 95.53650638775434, - "activation_energy_abs_error": 1.627829424542142, - "enthalpy_of_reaction_pred": 39.16239550098544, - "enthalpy_of_reaction_ref": 36.33842503672349, - "enthalpy_of_reaction_abs_error": 2.823970464261947 - }, - "002282": { - "activation_energy_pred": 88.14353996020509, - "activation_energy_ref": 90.35637721442617, - "activation_energy_abs_error": 2.2128372542210855, - "enthalpy_of_reaction_pred": 62.67334484140156, - "enthalpy_of_reaction_ref": 62.55555611089221, - "enthalpy_of_reaction_abs_error": 0.11778873050934635 - }, - "010747": { - "activation_energy_pred": 109.24484219387523, - "activation_energy_ref": 109.45498265430797, - "activation_energy_abs_error": 0.21014046043273993, - "enthalpy_of_reaction_pred": 103.29954465953051, - "enthalpy_of_reaction_ref": 102.96969456557417, - "enthalpy_of_reaction_abs_error": 0.32985009395633824 - }, - "006622": { - "activation_energy_pred": 57.53876969809062, - "activation_energy_ref": 59.07154388198978, - "activation_energy_abs_error": 1.5327741838991642, - "enthalpy_of_reaction_pred": 0.1351203985104803, - "enthalpy_of_reaction_ref": -1.9079349559324328, - "enthalpy_of_reaction_abs_error": 2.043055354442913 - }, - "011695": { - "activation_energy_pred": 61.502301387663465, - "activation_energy_ref": 73.76677186661982, - "activation_energy_abs_error": 12.264470478956355, - "enthalpy_of_reaction_pred": -7.172641154145822, - "enthalpy_of_reaction_ref": -3.1455563468043692, - "enthalpy_of_reaction_abs_error": 4.027084807341453 - }, - "003162": { - "activation_energy_pred": 85.81271308593568, - "activation_energy_ref": 86.30821547747473, - "activation_energy_abs_error": 0.4955023915390484, - "enthalpy_of_reaction_pred": 57.516249631677056, - "enthalpy_of_reaction_ref": 56.20338455136516, - "enthalpy_of_reaction_abs_error": 1.3128650803118944 - }, - "009458": { - "activation_energy_pred": 125.34668968280312, - "activation_energy_ref": 134.29845688538626, - "activation_energy_abs_error": 8.951767202583142, - "enthalpy_of_reaction_pred": 123.02712284174049, - "enthalpy_of_reaction_ref": 111.6917146157939, - "enthalpy_of_reaction_abs_error": 11.335408225946594 - }, - "010575": { - "activation_energy_pred": 72.33445333474083, - "activation_energy_ref": 97.7859007997613, - "activation_energy_abs_error": 25.451447465020465, - "enthalpy_of_reaction_pred": 15.516325762029737, - "enthalpy_of_reaction_ref": 10.839555901300628, - "enthalpy_of_reaction_abs_error": 4.6767698607291095 - }, - "006410": { - "activation_energy_pred": 80.17143644820317, - "activation_energy_ref": 89.86149063083576, - "activation_energy_abs_error": 9.690054182632593, - "enthalpy_of_reaction_pred": -1.283643785835011, - "enthalpy_of_reaction_ref": -1.2478017904504668, - "enthalpy_of_reaction_abs_error": 0.035841995384544134 - }, - "005295": { - "activation_energy_pred": 53.77791860626894, - "activation_energy_ref": 55.08206149502075, - "activation_energy_abs_error": 1.3041428887518123, - "enthalpy_of_reaction_pred": 26.190837244183058, - "enthalpy_of_reaction_ref": 25.917768654384417, - "enthalpy_of_reaction_abs_error": 0.27306858979864046 - }, - "004347": { - "activation_energy_pred": 82.46848322285223, - "activation_energy_ref": 83.13186197078903, - "activation_energy_abs_error": 0.6633787479368038, - "enthalpy_of_reaction_pred": 60.65779889698024, - "enthalpy_of_reaction_ref": 58.53219254344003, - "enthalpy_of_reaction_abs_error": 2.1256063535402063 - }, - "001635": { - "activation_energy_pred": 84.99073066166602, - "activation_energy_ref": 87.96034438587958, - "activation_energy_abs_error": 2.969613724213559, - "enthalpy_of_reaction_pred": 60.28621780106914, - "enthalpy_of_reaction_ref": 61.803046839893796, - "enthalpy_of_reaction_abs_error": 1.5168290388246533 - }, - "008577": { - "activation_energy_pred": 60.612758764153114, - "activation_energy_ref": 61.76004606450442, - "activation_energy_abs_error": 1.1472873003513087, - "enthalpy_of_reaction_pred": 49.420285754371434, - "enthalpy_of_reaction_ref": 50.61928901527426, - "enthalpy_of_reaction_abs_error": 1.1990032609028276 - }, - "002871": { - "activation_energy_pred": 74.15857871461776, - "activation_energy_ref": 75.42502024717396, - "activation_energy_abs_error": 1.2664415325562004, - "enthalpy_of_reaction_pred": 45.963455559220165, - "enthalpy_of_reaction_ref": 42.10743424211978, - "enthalpy_of_reaction_abs_error": 3.856021317100385 - }, - "010588": { - "activation_energy_pred": 79.69851505343104, - "activation_energy_ref": 81.68997765664244, - "activation_energy_abs_error": 1.991462603211403, - "enthalpy_of_reaction_pred": 20.9436617687752, - "enthalpy_of_reaction_ref": 22.377413544076262, - "enthalpy_of_reaction_abs_error": 1.4337517753010616 - }, - "005268": { - "activation_energy_pred": 114.59335796820233, - "activation_energy_ref": 116.43553408328444, - "activation_energy_abs_error": 1.8421761150821112, - "enthalpy_of_reaction_pred": 87.1526570378046, - "enthalpy_of_reaction_ref": 84.79475994539098, - "enthalpy_of_reaction_abs_error": 2.357897092413623 - }, - "004188": { - "activation_energy_pred": 68.42722181120189, - "activation_energy_ref": 68.45713001361582, - "activation_energy_abs_error": 0.029908202413935214, - "enthalpy_of_reaction_pred": 54.476040665234905, - "enthalpy_of_reaction_ref": 51.68147420036257, - "enthalpy_of_reaction_abs_error": 2.7945664648723323 - }, - "000528": { - "activation_energy_pred": 70.19504702501581, - "activation_energy_ref": 74.03949249407742, - "activation_energy_abs_error": 3.844445469061611, - "enthalpy_of_reaction_pred": -6.485779128386639, - "enthalpy_of_reaction_ref": -5.304664573515765, - "enthalpy_of_reaction_abs_error": 1.1811145548708737 - }, - "005866": { - "activation_energy_pred": 91.16122886020457, - "activation_energy_ref": 92.6458937022253, - "activation_energy_abs_error": 1.4846648420207202, - "enthalpy_of_reaction_pred": 0.7882023246202152, - "enthalpy_of_reaction_ref": 1.429875853995327, - "enthalpy_of_reaction_abs_error": 0.6416735293751117 - }, - "009697": { - "activation_energy_pred": 73.1451757257746, - "activation_energy_ref": 75.81248505660915, - "activation_energy_abs_error": 2.6673093308345415, - "enthalpy_of_reaction_pred": 11.237513142608805, - "enthalpy_of_reaction_ref": 13.24326354690129, - "enthalpy_of_reaction_abs_error": 2.0057504042924847 - }, - "008745": { - "activation_energy_pred": 71.25349014668609, - "activation_energy_ref": 71.79448261615471, - "activation_energy_abs_error": 0.5409924694686197, - "enthalpy_of_reaction_pred": 15.223564898595214, - "enthalpy_of_reaction_ref": 15.026693536929088, - "enthalpy_of_reaction_abs_error": 0.19687136166612618 - }, - "011668": { - "activation_energy_pred": 58.822413483896526, - "activation_energy_ref": 63.22862544641248, - "activation_energy_abs_error": 4.406211962515954, - "enthalpy_of_reaction_pred": 51.21063103459892, - "enthalpy_of_reaction_ref": 47.7491905548668, - "enthalpy_of_reaction_abs_error": 3.4614404797321185 - }, - "000970": { - "activation_energy_pred": 69.92480622799485, - "activation_energy_ref": 71.70981565245893, - "activation_energy_abs_error": 1.7850094244640786, - "enthalpy_of_reaction_pred": 30.4020896643342, - "enthalpy_of_reaction_ref": 30.773196011548862, - "enthalpy_of_reaction_abs_error": 0.3711063472146634 - }, - "008321": { - "activation_energy_pred": 84.40520893479697, - "activation_energy_ref": 86.13348220777698, - "activation_energy_abs_error": 1.7282732729800045, - "enthalpy_of_reaction_pred": -20.966181835188763, - "enthalpy_of_reaction_ref": -22.173426787834615, - "enthalpy_of_reaction_abs_error": 1.2072449526458513 - }, - "007369": { - "activation_energy_pred": 52.76451561745489, - "activation_energy_ref": 53.093767804297386, - "activation_energy_abs_error": 0.3292521868424956, - "enthalpy_of_reaction_pred": -18.016053134429967, - "enthalpy_of_reaction_ref": -19.58956820689491, - "enthalpy_of_reaction_abs_error": 1.573515072464943 - }, - "007967": { - "activation_energy_pred": 77.73926927507273, - "activation_energy_ref": 84.65961875699577, - "activation_energy_abs_error": 6.92034948192304, - "enthalpy_of_reaction_pred": -32.654096306156134, - "enthalpy_of_reaction_ref": -31.460414304659935, - "enthalpy_of_reaction_abs_error": 1.1936820014961995 - }, - "008113": { - "activation_energy_pred": 94.65183915500529, - "activation_energy_ref": 96.64236535219243, - "activation_energy_abs_error": 1.9905261971871369, - "enthalpy_of_reaction_pred": 90.30546633631457, - "enthalpy_of_reaction_ref": 88.79268999010674, - "enthalpy_of_reaction_abs_error": 1.5127763462078292 - }, - "002429": { - "activation_energy_pred": 58.124291424959665, - "activation_energy_ref": 64.8739222829463, - "activation_energy_abs_error": 6.749630857986631, - "enthalpy_of_reaction_pred": -14.975844167987816, - "enthalpy_of_reaction_ref": -12.863949708727887, - "enthalpy_of_reaction_abs_error": 2.111894459259929 - }, - "011802": { - "activation_energy_pred": 108.07379874016624, - "activation_energy_ref": 109.77694426217931, - "activation_energy_abs_error": 1.7031455220130738, - "enthalpy_of_reaction_pred": 70.84812895112555, - "enthalpy_of_reaction_ref": 60.78431178969913, - "enthalpy_of_reaction_abs_error": 10.063817161426414 - }, - "006089": { - "activation_energy_pred": 71.46743077764404, - "activation_energy_ref": 73.04306044755504, - "activation_energy_abs_error": 1.5756296699109953, - "enthalpy_of_reaction_pred": 18.601574861299014, - "enthalpy_of_reaction_ref": 20.536986494174926, - "enthalpy_of_reaction_abs_error": 1.935411632875912 - }, - "001856": { - "activation_energy_pred": 105.6416315670067, - "activation_energy_ref": 107.66614096003468, - "activation_energy_abs_error": 2.0245093930279836, - "enthalpy_of_reaction_pred": 15.14474466611864, - "enthalpy_of_reaction_ref": 16.3630249882699, - "enthalpy_of_reaction_abs_error": 1.2182803221512586 - }, - "004518": { - "activation_energy_pred": 110.6185662453936, - "activation_energy_ref": 114.01678039252874, - "activation_energy_abs_error": 3.3982141471351497, - "enthalpy_of_reaction_pred": 48.37310266593704, - "enthalpy_of_reaction_ref": 42.237283015827416, - "enthalpy_of_reaction_abs_error": 6.1358196501096245 - }, - "000984": { - "activation_energy_pred": 75.2395419026725, - "activation_energy_ref": 76.91685337232775, - "activation_energy_abs_error": 1.6773114696552511, - "enthalpy_of_reaction_pred": 61.096940192132024, - "enthalpy_of_reaction_ref": 64.77135379239917, - "enthalpy_of_reaction_abs_error": 3.674413600267144 - }, - "009207": { - "activation_energy_pred": 116.83410457675927, - "activation_energy_ref": 130.94892231642734, - "activation_energy_abs_error": 14.11481773966807, - "enthalpy_of_reaction_pred": -29.929168269591173, - "enthalpy_of_reaction_ref": -29.458729938749457, - "enthalpy_of_reaction_abs_error": 0.4704383308417164 - }, - "007993": { - "activation_energy_pred": 82.62612368777627, - "activation_energy_ref": 83.30347074544989, - "activation_energy_abs_error": 0.6773470576736145, - "enthalpy_of_reaction_pred": 54.881401860766346, - "enthalpy_of_reaction_ref": 52.270290163723985, - "enthalpy_of_reaction_abs_error": 2.611111697042361 - }, - "010924": { - "activation_energy_pred": 122.80192217757576, - "activation_energy_ref": 126.01261959591648, - "activation_energy_abs_error": 3.2106974183407146, - "enthalpy_of_reaction_pred": 73.2127359250444, - "enthalpy_of_reaction_ref": 71.1842788089416, - "enthalpy_of_reaction_abs_error": 2.0284571161027998 - }, - "009035": { - "activation_energy_pred": 126.92309433204355, - "activation_energy_ref": 130.0750058425765, - "activation_energy_abs_error": 3.1519115105329547, - "enthalpy_of_reaction_pred": 94.74191942068865, - "enthalpy_of_reaction_ref": 98.90702160980436, - "enthalpy_of_reaction_abs_error": 4.165102189115714 - }, - "006841": { - "activation_energy_pred": 43.73396898381179, - "activation_energy_ref": 43.80975123096141, - "activation_energy_abs_error": 0.07578224714961834, - "enthalpy_of_reaction_pred": -0.2702407970209606, - "enthalpy_of_reaction_ref": -0.7006097840785515, - "enthalpy_of_reaction_abs_error": 0.43036898705759086 - }, - "010118": { - "activation_energy_pred": 102.21858147147577, - "activation_energy_ref": 104.6383072687313, - "activation_energy_abs_error": 2.4197257972555235, - "enthalpy_of_reaction_pred": 91.29634925871505, - "enthalpy_of_reaction_ref": 91.88767924078275, - "enthalpy_of_reaction_abs_error": 0.5913299820676912 - }, - "009809": { - "activation_energy_pred": 90.41806666841148, - "activation_energy_ref": 93.005558085948, - "activation_energy_abs_error": 2.587491417536512, - "enthalpy_of_reaction_pred": 76.61326595416176, - "enthalpy_of_reaction_ref": 79.12670540178078, - "enthalpy_of_reaction_abs_error": 2.513439447619021 - }, - "001258": { - "activation_energy_pred": 73.13391569256783, - "activation_energy_ref": 74.92421298637055, - "activation_energy_abs_error": 1.7902972938027233, - "enthalpy_of_reaction_pred": 65.92749443880166, - "enthalpy_of_reaction_ref": 65.2318426296697, - "enthalpy_of_reaction_abs_error": 0.6956518091319595 - }, - "009451": { - "activation_energy_pred": 99.92153469682671, - "activation_energy_ref": 102.2535836037423, - "activation_energy_abs_error": 2.3320489069155883, - "enthalpy_of_reaction_pred": 48.62082339654444, - "enthalpy_of_reaction_ref": 50.38242189321318, - "enthalpy_of_reaction_abs_error": 1.7615984966687392 - }, - "008583": { - "activation_energy_pred": 72.35697340115439, - "activation_energy_ref": 73.86520506988745, - "activation_energy_abs_error": 1.5082316687330604, - "enthalpy_of_reaction_pred": 68.06690074852668, - "enthalpy_of_reaction_ref": 66.42771148699103, - "enthalpy_of_reaction_abs_error": 1.6391892615356483 - }, - "002885": { - "activation_energy_pred": 90.15908590462641, - "activation_energy_ref": 96.5103326573444, - "activation_energy_abs_error": 6.351246752717998, - "enthalpy_of_reaction_pred": -5.675056737323757, - "enthalpy_of_reaction_ref": -4.426623731094878, - "enthalpy_of_reaction_abs_error": 1.248433006228879 - }, - "006419": { - "activation_energy_pred": 50.039587580860825, - "activation_energy_ref": 47.43867459392641, - "activation_energy_abs_error": 2.600912986934418, - "enthalpy_of_reaction_pred": -7.02626072242856, - "enthalpy_of_reaction_ref": -7.133890454220818, - "enthalpy_of_reaction_abs_error": 0.1076297317922581 - }, - "003957": { - "activation_energy_pred": 88.89796218517586, - "activation_energy_ref": 90.48636077716947, - "activation_energy_abs_error": 1.5883985919936094, - "enthalpy_of_reaction_pred": 72.80737472951296, - "enthalpy_of_reaction_ref": 74.46444271018845, - "enthalpy_of_reaction_abs_error": 1.6570679806754924 - }, - "004940": { - "activation_energy_pred": 105.55155130132334, - "activation_energy_ref": 108.92761887973757, - "activation_energy_abs_error": 3.3760675784142222, - "enthalpy_of_reaction_pred": 72.17681286978768, - "enthalpy_of_reaction_ref": 75.54024641911383, - "enthalpy_of_reaction_abs_error": 3.363433549326146 - }, - "005892": { - "activation_energy_pred": 92.23093201505253, - "activation_energy_ref": 95.4781624415773, - "activation_energy_abs_error": 3.247230426524766, - "enthalpy_of_reaction_pred": 35.379024342721095, - "enthalpy_of_reaction_ref": 35.12563607734046, - "enthalpy_of_reaction_abs_error": 0.25338826538063586 - }, - "009663": { - "activation_energy_pred": 123.83784523280337, - "activation_energy_ref": 129.53631953857257, - "activation_energy_abs_error": 5.698474305769196, - "enthalpy_of_reaction_pred": 38.28411291068187, - "enthalpy_of_reaction_ref": 39.75457381279557, - "enthalpy_of_reaction_abs_error": 1.4704609021137003 - }, - "003359": { - "activation_energy_pred": 77.5140686108789, - "activation_energy_ref": 85.29973468466778, - "activation_energy_abs_error": 7.785666073788889, - "enthalpy_of_reaction_pred": -4.098652088083327, - "enthalpy_of_reaction_ref": -2.509826145484112, - "enthalpy_of_reaction_abs_error": 1.5888259425992146 - }, - "005633": { - "activation_energy_pred": 48.125381935358746, - "activation_energy_ref": 51.93166221847059, - "activation_energy_abs_error": 3.806280283111846, - "enthalpy_of_reaction_pred": -34.207980888983, - "enthalpy_of_reaction_ref": -33.543472339224536, - "enthalpy_of_reaction_abs_error": 0.664508549758466 - }, - "001293": { - "activation_energy_pred": 49.769346783839865, - "activation_energy_ref": 52.06116466972162, - "activation_energy_abs_error": 2.2918178858817555, - "enthalpy_of_reaction_pred": 26.123277044913266, - "enthalpy_of_reaction_ref": 26.36749746161513, - "enthalpy_of_reaction_abs_error": 0.24422041670186445 - }, - "000341": { - "activation_energy_pred": 67.81918001791928, - "activation_energy_ref": 71.5642221645976, - "activation_energy_abs_error": 3.7450421466783155, - "enthalpy_of_reaction_pred": 31.865893981506815, - "enthalpy_of_reaction_ref": 24.92840801179409, - "enthalpy_of_reaction_abs_error": 6.937485969712725 - }, - "007958": { - "activation_energy_pred": 107.600877345365, - "activation_energy_ref": 110.37867757026106, - "activation_energy_abs_error": 2.7778002248960547, - "enthalpy_of_reaction_pred": 78.41487126759603, - "enthalpy_of_reaction_ref": 75.00840938073816, - "enthalpy_of_reaction_abs_error": 3.406461886857869 - }, - "002416": { - "activation_energy_pred": 65.5333932765061, - "activation_energy_ref": 65.7188224059937, - "activation_energy_abs_error": 0.18542912948760204, - "enthalpy_of_reaction_pred": -31.877154014713597, - "enthalpy_of_reaction_ref": -31.331219395826338, - "enthalpy_of_reaction_abs_error": 0.5459346188872587 - }, - "007164": { - "activation_energy_pred": 69.22668416902889, - "activation_energy_ref": 71.00087793948478, - "activation_energy_abs_error": 1.774193770455895, - "enthalpy_of_reaction_pred": 59.610615808545845, - "enthalpy_of_reaction_ref": 54.279182103142375, - "enthalpy_of_reaction_abs_error": 5.3314337054034695 - }, - "008910": { - "activation_energy_pred": 71.32105034592678, - "activation_energy_ref": 73.60039131244412, - "activation_energy_abs_error": 2.2793409665173385, - "enthalpy_of_reaction_pred": 65.2856725458987, - "enthalpy_of_reaction_ref": 66.23314521633438, - "enthalpy_of_reaction_abs_error": 0.9474726704356726 - }, - "011001": { - "activation_energy_pred": 87.6480984989903, - "activation_energy_ref": 86.47983510800987, - "activation_energy_abs_error": 1.168263390980428, - "enthalpy_of_reaction_pred": 8.737785770208575, - "enthalpy_of_reaction_ref": 7.988953657564707, - "enthalpy_of_reaction_abs_error": 0.7488321126438677 - }, - "002624": { - "activation_energy_pred": 77.18752764782403, - "activation_energy_ref": 79.2222474180162, - "activation_energy_abs_error": 2.0347197701921687, - "enthalpy_of_reaction_pred": 9.931349290360231, - "enthalpy_of_reaction_ref": 8.002372821705649, - "enthalpy_of_reaction_abs_error": 1.9289764686545823 - }, - "007356": { - "activation_energy_pred": 65.48835314364987, - "activation_energy_ref": 66.84075627996936, - "activation_energy_abs_error": 1.3524031363194808, - "enthalpy_of_reaction_pred": 48.66586352937156, - "enthalpy_of_reaction_ref": 50.743919796834234, - "enthalpy_of_reaction_abs_error": 2.078056267462671 - }, - "006284": { - "activation_energy_pred": 86.99501657288056, - "activation_energy_ref": 87.27780706225894, - "activation_energy_abs_error": 0.28279048937838525, - "enthalpy_of_reaction_pred": 58.597212819731794, - "enthalpy_of_reaction_ref": 57.42536451618071, - "enthalpy_of_reaction_abs_error": 1.1718483035510872 - }, - "011233": { - "activation_energy_pred": 70.2626072242856, - "activation_energy_ref": 73.8164898796822, - "activation_energy_abs_error": 3.553882655396592, - "enthalpy_of_reaction_pred": 14.840723769477336, - "enthalpy_of_reaction_ref": 16.685716766136466, - "enthalpy_of_reaction_abs_error": 1.8449929966591299 - }, - "005401": { - "activation_energy_pred": 125.85339117719559, - "activation_energy_ref": 127.20771366727422, - "activation_energy_abs_error": 1.35432249007863, - "enthalpy_of_reaction_pred": 31.910934114363045, - "enthalpy_of_reaction_ref": 29.764855090645142, - "enthalpy_of_reaction_abs_error": 2.1460790237179026 - }, - "000173": { - "activation_energy_pred": 91.85935091917054, - "activation_energy_ref": 93.71184538735542, - "activation_energy_abs_error": 1.8524944681848865, - "enthalpy_of_reaction_pred": 65.33071267872583, - "enthalpy_of_reaction_ref": 65.44587248651078, - "enthalpy_of_reaction_abs_error": 0.1151598077849485 - }, - "002240": { - "activation_energy_pred": 48.62082339654444, - "activation_energy_ref": 46.37567596830195, - "activation_energy_abs_error": 2.2451474282424897, - "enthalpy_of_reaction_pred": 4.346372818661621, - "enthalpy_of_reaction_ref": 4.436226382735185, - "enthalpy_of_reaction_abs_error": 0.08985356407356448 - }, - "003392": { - "activation_energy_pred": 83.31298571353545, - "activation_energy_ref": 85.76722840999719, - "activation_energy_abs_error": 2.4542426964617334, - "enthalpy_of_reaction_pred": 78.59503179893363, - "enthalpy_of_reaction_ref": 79.3942332630686, - "enthalpy_of_reaction_abs_error": 0.799201464134967 - }, - "011657": { - "activation_energy_pred": 72.98753526085056, - "activation_energy_ref": 76.07034952341928, - "activation_energy_abs_error": 3.082814262568718, - "enthalpy_of_reaction_pred": 67.15483805860276, - "enthalpy_of_reaction_ref": 70.12583521165652, - "enthalpy_of_reaction_abs_error": 2.9709971530537587 - }, - "010785": { - "activation_energy_pred": 79.22559365865891, - "activation_energy_ref": 82.6328099166858, - "activation_energy_abs_error": 3.4072162580268923, - "enthalpy_of_reaction_pred": -28.105042889685137, - "enthalpy_of_reaction_ref": -24.34685678817914, - "enthalpy_of_reaction_abs_error": 3.7581861015059985 - }, - "007732": { - "activation_energy_pred": 85.91405338479672, - "activation_energy_ref": 85.2223635223927, - "activation_energy_abs_error": 0.6916898624040186, - "enthalpy_of_reaction_pred": 10.471830884373048, - "enthalpy_of_reaction_ref": 8.676446548866807, - "enthalpy_of_reaction_abs_error": 1.7953843355062418 - }, - "005065": { - "activation_energy_pred": 101.65557981102029, - "activation_energy_ref": 104.99618481934885, - "activation_energy_abs_error": 3.3406050083285663, - "enthalpy_of_reaction_pred": 86.43201491242507, - "enthalpy_of_reaction_ref": 84.92802412749734, - "enthalpy_of_reaction_abs_error": 1.503990784927737 - }, - "000517": { - "activation_energy_pred": 88.71780165383825, - "activation_energy_ref": 91.62470195253263, - "activation_energy_abs_error": 2.9069002986943815, - "enthalpy_of_reaction_pred": 85.8014530526998, - "enthalpy_of_reaction_ref": 88.42738599062432, - "enthalpy_of_reaction_abs_error": 2.6259329379245173 - }, - "005859": { - "activation_energy_pred": 85.44113199002459, - "activation_energy_ref": 85.05319500650512, - "activation_energy_abs_error": 0.3879369835194666, - "enthalpy_of_reaction_pred": 64.59881052013952, - "enthalpy_of_reaction_ref": 65.23265770170838, - "enthalpy_of_reaction_abs_error": 0.6338471815688536 - }, - "004385": { - "activation_energy_pred": 126.56277326936834, - "activation_energy_ref": 130.38113024146878, - "activation_energy_abs_error": 3.818356972100446, - "enthalpy_of_reaction_pred": 107.73599774390459, - "enthalpy_of_reaction_ref": 125.44172561625601, - "enthalpy_of_reaction_abs_error": 17.705727872351417 - }, - "005257": { - "activation_energy_pred": 122.36278088239487, - "activation_energy_ref": 124.95500443663332, - "activation_energy_abs_error": 2.592223554238444, - "enthalpy_of_reaction_pred": 88.24488025909523, - "enthalpy_of_reaction_ref": 84.28165174234891, - "enthalpy_of_reaction_abs_error": 3.9632285167463124 - }, - "000725": { - "activation_energy_pred": 59.54305560927605, - "activation_energy_ref": 63.113717484491644, - "activation_energy_abs_error": 3.570661875215592, - "enthalpy_of_reaction_pred": -6.193018264952116, - "enthalpy_of_reaction_ref": -4.257235775148729, - "enthalpy_of_reaction_abs_error": 1.9357824898033869 - }, - "002072": { - "activation_energy_pred": 95.72154230985325, - "activation_energy_ref": 97.17195019638166, - "activation_energy_abs_error": 1.45040788652841, - "enthalpy_of_reaction_pred": 14.446622607152676, - "enthalpy_of_reaction_ref": 15.151307626714697, - "enthalpy_of_reaction_abs_error": 0.7046850195620209 - }, - "008548": { - "activation_energy_pred": 82.8513243519701, - "activation_energy_ref": 84.95768304800731, - "activation_energy_abs_error": 2.106358696037205, - "enthalpy_of_reaction_pred": 71.16340988100274, - "enthalpy_of_reaction_ref": 68.33332534824149, - "enthalpy_of_reaction_abs_error": 2.830084532761248 - }, - "011465": { - "activation_energy_pred": 101.5880196117505, - "activation_energy_ref": 106.16939079633448, - "activation_energy_abs_error": 4.581371184583986, - "enthalpy_of_reaction_pred": 98.16496951621957, - "enthalpy_of_reaction_ref": 97.52283139317296, - "enthalpy_of_reaction_abs_error": 0.6421381230466068 - }, - "007500": { - "activation_energy_pred": 103.23198446028982, - "activation_energy_ref": 106.62222652835771, - "activation_energy_abs_error": 3.3902420680678915, - "enthalpy_of_reaction_pred": 78.14463047060417, - "enthalpy_of_reaction_ref": 77.47124492016155, - "enthalpy_of_reaction_abs_error": 0.6733855504426174 - }, - "003366": { - "activation_energy_pred": 116.24858284991933, - "activation_energy_ref": 120.13322162616532, - "activation_energy_abs_error": 3.8846387762459926, - "enthalpy_of_reaction_pred": 81.52264043327887, - "enthalpy_of_reaction_ref": 52.30185169278411, - "enthalpy_of_reaction_abs_error": 29.220788740494754 - }, - "006614": { - "activation_energy_pred": 80.1489163817896, - "activation_energy_ref": 81.00101670707227, - "activation_energy_abs_error": 0.8521003252826631, - "enthalpy_of_reaction_pred": 74.67654024221702, - "enthalpy_of_reaction_ref": 74.24692728937953, - "enthalpy_of_reaction_abs_error": 0.4296129528374877 - }, - "010771": { - "activation_energy_pred": 88.48134095646674, - "activation_energy_ref": 87.65219193921075, - "activation_energy_abs_error": 0.8291490172559861, - "enthalpy_of_reaction_pred": 41.099121212930186, - "enthalpy_of_reaction_ref": 37.482006480771815, - "enthalpy_of_reaction_abs_error": 3.6171147321583703 - }, - "004143": { - "activation_energy_pred": 93.33441526954994, - "activation_energy_ref": 95.37655786826508, - "activation_energy_abs_error": 2.042142598715145, - "enthalpy_of_reaction_pred": 80.08135618251981, - "enthalpy_of_reaction_ref": 84.03812762358575, - "enthalpy_of_reaction_abs_error": 3.956771441065939 - }, - "005091": { - "activation_energy_pred": 78.53873163289973, - "activation_energy_ref": 80.33634005938075, - "activation_energy_abs_error": 1.7976084264810197, - "enthalpy_of_reaction_pred": 5.87773733510403, - "enthalpy_of_reaction_ref": 7.877534961968195, - "enthalpy_of_reaction_abs_error": 1.999797626864165 - }, - "001431": { - "activation_energy_pred": 89.40466367959743, - "activation_energy_ref": 89.56683948921273, - "activation_energy_abs_error": 0.16217580961529166, - "enthalpy_of_reaction_pred": 28.35276362032164, - "enthalpy_of_reaction_ref": 27.87262280570576, - "enthalpy_of_reaction_abs_error": 0.4801408146158792 - }, - "004371": { - "activation_energy_pred": 94.06631742813624, - "activation_energy_ref": 95.18524146903655, - "activation_energy_abs_error": 1.1189240409003105, - "enthalpy_of_reaction_pred": 27.677161627769237, - "enthalpy_of_reaction_ref": 27.460583596635843, - "enthalpy_of_reaction_abs_error": 0.2165780311333947 - }, - "001603": { - "activation_energy_pred": 81.9280016288103, - "activation_energy_ref": 86.8006439183373, - "activation_energy_abs_error": 4.872642289526993, - "enthalpy_of_reaction_pred": 21.28146276503685, - "enthalpy_of_reaction_ref": 15.556567286461359, - "enthalpy_of_reaction_abs_error": 5.72489547857549 - }, - "002086": { - "activation_energy_pred": 94.53923882290837, - "activation_energy_ref": 97.69294054570491, - "activation_energy_abs_error": 3.1537017227965407, - "enthalpy_of_reaction_pred": 70.11622679253924, - "enthalpy_of_reaction_ref": 73.08570824892377, - "enthalpy_of_reaction_abs_error": 2.9694814563845284 - }, - "003154": { - "activation_energy_pred": 143.57668344819103, - "activation_energy_ref": 148.20185328400112, - "activation_energy_abs_error": 4.625169835810084, - "enthalpy_of_reaction_pred": 107.1729960834491, - "enthalpy_of_reaction_ref": 109.88408466108376, - "enthalpy_of_reaction_abs_error": 2.711088577634655 - }, - "011491": { - "activation_energy_pred": 79.06795319370576, - "activation_energy_ref": 81.71215126794414, - "activation_energy_abs_error": 2.644198074238375, - "enthalpy_of_reaction_pred": 44.92753250396345, - "enthalpy_of_reaction_ref": 44.57245771883754, - "enthalpy_of_reaction_abs_error": 0.3550747851259075 - }, - "006426": { - "activation_energy_pred": 83.5944865437632, - "activation_energy_ref": 85.77776655275375, - "activation_energy_abs_error": 2.1832800089905504, - "enthalpy_of_reaction_pred": 49.43154578760732, - "enthalpy_of_reaction_ref": 49.562192806304665, - "enthalpy_of_reaction_abs_error": 0.13064701869734563 - }, - "003968": { - "activation_energy_pred": 95.10224048339296, - "activation_energy_ref": 99.70804068719735, - "activation_energy_abs_error": 4.605800203804392, - "enthalpy_of_reaction_pred": 26.157057144562714, - "enthalpy_of_reaction_ref": 26.77603253244888, - "enthalpy_of_reaction_abs_error": 0.6189753878861666 - }, - "010543": { - "activation_energy_pred": 76.54570575492107, - "activation_energy_ref": 78.69958506978583, - "activation_energy_abs_error": 2.153879314864753, - "enthalpy_of_reaction_pred": 62.4031040443806, - "enthalpy_of_reaction_ref": 54.24034077418037, - "enthalpy_of_reaction_abs_error": 8.16276327020023 - }, - "004715": { - "activation_energy_pred": 70.37520755638252, - "activation_energy_ref": 71.94738288680674, - "activation_energy_abs_error": 1.5721753304242156, - "enthalpy_of_reaction_pred": 41.12164127934375, - "enthalpy_of_reaction_ref": 40.37183321075281, - "enthalpy_of_reaction_abs_error": 0.7498080685909372 - }, - "001267": { - "activation_energy_pred": 93.68347629904747, - "activation_energy_ref": 95.04762958767242, - "activation_energy_abs_error": 1.364153288624948, - "enthalpy_of_reaction_pred": 80.9483787396457, - "enthalpy_of_reaction_ref": 84.0446400421497, - "enthalpy_of_reaction_abs_error": 3.09626130250399 - }, - "003530": { - "activation_energy_pred": 94.87703981919913, - "activation_energy_ref": 96.21082509460393, - "activation_energy_abs_error": 1.3337852754048072, - "enthalpy_of_reaction_pred": 42.30394476628862, - "enthalpy_of_reaction_ref": 37.69780999302748, - "enthalpy_of_reaction_abs_error": 4.606134773261147 - }, - "007190": { - "activation_energy_pred": 83.24542551426566, - "activation_energy_ref": 83.90412762382766, - "activation_energy_abs_error": 0.6587021095620003, - "enthalpy_of_reaction_pred": 74.62024007618311, - "enthalpy_of_reaction_ref": 75.67827747680712, - "enthalpy_of_reaction_abs_error": 1.0580374006240163 - }, - "010127": { - "activation_energy_pred": 115.12257952900836, - "activation_energy_ref": 124.52294478946715, - "activation_energy_abs_error": 9.400365260458784, - "enthalpy_of_reaction_pred": 78.68511206464609, - "enthalpy_of_reaction_ref": 75.68281016580295, - "enthalpy_of_reaction_abs_error": 3.002301898843143 - }, - "009836": { - "activation_energy_pred": 59.272814812284196, - "activation_energy_ref": 65.16233158801333, - "activation_energy_abs_error": 5.889516775729135, - "enthalpy_of_reaction_pred": -0.87828259030357, - "enthalpy_of_reaction_ref": 2.7048780456534587, - "enthalpy_of_reaction_abs_error": 3.5831606359570287 - }, - "006042": { - "activation_energy_pred": 79.22559365865891, - "activation_energy_ref": 81.25318119171425, - "activation_energy_abs_error": 2.027587533055339, - "enthalpy_of_reaction_pred": 17.925972868746612, - "enthalpy_of_reaction_ref": 14.970901357912226, - "enthalpy_of_reaction_abs_error": 2.9550715108343866 - }, - "003702": { - "activation_energy_pred": 47.02189868086134, - "activation_energy_ref": 46.309178791736485, - "activation_energy_abs_error": 0.7127198891248554, - "enthalpy_of_reaction_pred": 1.914205645531183, - "enthalpy_of_reaction_ref": 2.081712466024328, - "enthalpy_of_reaction_abs_error": 0.16750682049314491 - }, - "009238": { - "activation_energy_pred": 77.71674920865917, - "activation_energy_ref": 83.53375949762994, - "activation_energy_abs_error": 5.817010288970778, - "enthalpy_of_reaction_pred": 51.098030702531105, - "enthalpy_of_reaction_ref": 52.90142875289894, - "enthalpy_of_reaction_abs_error": 1.8033980503678322 - }, - "010315": { - "activation_energy_pred": 75.39718236756744, - "activation_energy_ref": 90.05584718784667, - "activation_energy_abs_error": 14.658664820279228, - "enthalpy_of_reaction_pred": 15.561365894856863, - "enthalpy_of_reaction_ref": 15.452093991043512, - "enthalpy_of_reaction_abs_error": 0.10927190381335095 - }, - "006270": { - "activation_energy_pred": 91.65667032141937, - "activation_energy_ref": 93.61128687221208, - "activation_energy_abs_error": 1.9546165507927071, - "enthalpy_of_reaction_pred": 49.70178658462828, - "enthalpy_of_reaction_ref": 51.747569143306464, - "enthalpy_of_reaction_abs_error": 2.0457825586781837 - }, - "001869": { - "activation_energy_pred": 78.39235120118246, - "activation_energy_ref": 80.51938669983065, - "activation_energy_abs_error": 2.1270354986481834, - "enthalpy_of_reaction_pred": 20.245539709809236, - "enthalpy_of_reaction_ref": 20.568557937949663, - "enthalpy_of_reaction_abs_error": 0.3230182281404268 - }, - "004527": { - "activation_energy_pred": 78.25723080267198, - "activation_energy_ref": 80.0944281379343, - "activation_energy_abs_error": 1.8371973352623172, - "enthalpy_of_reaction_pred": 71.28727024630643, - "enthalpy_of_reaction_ref": 64.24330948389252, - "enthalpy_of_reaction_abs_error": 7.043960762413917 - }, - "001055": { - "activation_energy_pred": 104.58318844536552, - "activation_energy_ref": 106.79959703201894, - "activation_energy_abs_error": 2.216408586653415, - "enthalpy_of_reaction_pred": 39.20743563378346, - "enthalpy_of_reaction_ref": 39.438179092278006, - "enthalpy_of_reaction_abs_error": 0.23074345849454403 - }, - "000187": { - "activation_energy_pred": 91.24004909268115, - "activation_energy_ref": 91.29732443604735, - "activation_energy_abs_error": 0.057275343366200104, - "enthalpy_of_reaction_pred": 75.32962216832675, - "enthalpy_of_reaction_ref": 47.9242586636683, - "enthalpy_of_reaction_abs_error": 27.405363504658453 - }, - "004947": { - "activation_energy_pred": 83.95480760643841, - "activation_energy_ref": 87.15611271111993, - "activation_energy_abs_error": 3.2013051046815235, - "enthalpy_of_reaction_pred": 78.50495153327938, - "enthalpy_of_reaction_ref": 81.88393066235585, - "enthalpy_of_reaction_abs_error": 3.3789791290764697 - }, - "005895": { - "activation_energy_pred": 98.27756984828738, - "activation_energy_ref": 100.46844183080248, - "activation_energy_abs_error": 2.190871982515091, - "enthalpy_of_reaction_pred": 68.81006294029066, - "enthalpy_of_reaction_ref": 67.37042916379869, - "enthalpy_of_reaction_abs_error": 1.4396337764919735 - }, - "001409": { - "activation_energy_pred": 91.36390945798485, - "activation_energy_ref": 95.74873259413289, - "activation_energy_abs_error": 4.384823136148043, - "enthalpy_of_reaction_pred": 7.02626072242856, - "enthalpy_of_reaction_ref": 6.818932291062083, - "enthalpy_of_reaction_abs_error": 0.20732843136647716 - }, - "009664": { - "activation_energy_pred": 126.87805419921642, - "activation_energy_ref": 140.89210117261973, - "activation_energy_abs_error": 14.01404697340331, - "enthalpy_of_reaction_pred": 17.002650145615917, - "enthalpy_of_reaction_ref": 18.005526458466193, - "enthalpy_of_reaction_abs_error": 1.002876312850276 - }, - "010749": { - "activation_energy_pred": 61.07442012571846, - "activation_energy_ref": 61.266609341459116, - "activation_energy_abs_error": 0.19218921574065462, - "enthalpy_of_reaction_pred": 56.9982881040778, - "enthalpy_of_reaction_ref": 50.97132928468636, - "enthalpy_of_reaction_abs_error": 6.026958819391439 - }, - "009456": { - "activation_energy_pred": 91.65667032141937, - "activation_energy_ref": 95.69710375205614, - "activation_energy_abs_error": 4.040433430636767, - "enthalpy_of_reaction_pred": 82.06312202732079, - "enthalpy_of_reaction_ref": 85.71831235397258, - "enthalpy_of_reaction_abs_error": 3.655190326651791 - }, - "008584": { - "activation_energy_pred": 48.215462201013, - "activation_energy_ref": 48.297002477920614, - "activation_energy_abs_error": 0.08154027690761723, - "enthalpy_of_reaction_pred": 16.06806738927844, - "enthalpy_of_reaction_ref": 16.212929747678572, - "enthalpy_of_reaction_abs_error": 0.1448623584001325 - }, - "002882": { - "activation_energy_pred": 54.65620119657251, - "activation_energy_ref": 55.33926193130901, - "activation_energy_abs_error": 0.6830607347365003, - "enthalpy_of_reaction_pred": 52.53931495329016, - "enthalpy_of_reaction_ref": 52.70577475739992, - "enthalpy_of_reaction_abs_error": 0.16645980410976335 - }, - "003950": { - "activation_energy_pred": 85.0695508941426, - "activation_energy_ref": 87.18659994401969, - "activation_energy_abs_error": 2.117049049877096, - "enthalpy_of_reaction_pred": 1.2273436197720002, - "enthalpy_of_reaction_ref": 0.9769762414798606, - "enthalpy_of_reaction_abs_error": 0.2503673782921396 - }, - "004349": { - "activation_energy_pred": 43.65514875136432, - "activation_energy_ref": 42.314881838537985, - "activation_energy_abs_error": 1.340266912826337, - "enthalpy_of_reaction_pred": -5.5624564052559435, - "enthalpy_of_reaction_ref": -5.845991813839646, - "enthalpy_of_reaction_abs_error": 0.2835354085837025 - }, - "003508": { - "activation_energy_pred": 81.17357940381044, - "activation_energy_ref": 83.98527413402917, - "activation_energy_abs_error": 2.8116947302187327, - "enthalpy_of_reaction_pred": 14.773163570236648, - "enthalpy_of_reaction_ref": 6.111908356368076, - "enthalpy_of_reaction_abs_error": 8.661255213868571 - }, - "010923": { - "activation_energy_pred": 94.94460001843981, - "activation_energy_ref": 94.24899586199899, - "activation_energy_abs_error": 0.6956041564408224, - "enthalpy_of_reaction_pred": 16.462168551573996, - "enthalpy_of_reaction_ref": 16.32222426100634, - "enthalpy_of_reaction_abs_error": 0.13994429056765512 - }, - "007994": { - "activation_energy_pred": 89.055602650129, - "activation_energy_ref": 92.68829928489868, - "activation_energy_abs_error": 3.6326966347696725, - "enthalpy_of_reaction_pred": 69.02400357127772, - "enthalpy_of_reaction_ref": 66.98003049663384, - "enthalpy_of_reaction_abs_error": 2.0439730746438727 - }, - "006846": { - "activation_energy_pred": 120.86519646560191, - "activation_energy_ref": 122.5020472764154, - "activation_energy_abs_error": 1.6368508108134847, - "enthalpy_of_reaction_pred": 120.34723493800266, - "enthalpy_of_reaction_ref": 117.13955193394213, - "enthalpy_of_reaction_abs_error": 3.2076830040605273 - }, - "009032": { - "activation_energy_pred": 69.24920423547155, - "activation_energy_ref": 71.00769727292936, - "activation_energy_abs_error": 1.7584930374578107, - "enthalpy_of_reaction_pred": 68.95644337203703, - "enthalpy_of_reaction_ref": 67.50076984212501, - "enthalpy_of_reaction_abs_error": 1.4556735299120191 - }, - "001851": { - "activation_energy_pred": 110.91132710882812, - "activation_energy_ref": 112.6806284088525, - "activation_energy_abs_error": 1.769301300024381, - "enthalpy_of_reaction_pred": 78.13337043736828, - "enthalpy_of_reaction_ref": 78.18635858120979, - "enthalpy_of_reaction_abs_error": 0.05298814384150319 - }, - "000983": { - "activation_energy_pred": 67.12105795895332, - "activation_energy_ref": 69.04451914594392, - "activation_energy_abs_error": 1.9234611869906075, - "enthalpy_of_reaction_pred": 9.762448792229407, - "enthalpy_of_reaction_ref": 10.057542390888557, - "enthalpy_of_reaction_abs_error": 0.2950935986591503 - }, - "009200": { - "activation_energy_pred": 78.32479100194178, - "activation_energy_ref": 83.00694491938339, - "activation_energy_abs_error": 4.68215391744161, - "enthalpy_of_reaction_pred": 31.798333782266127, - "enthalpy_of_reaction_ref": 29.387844965152908, - "enthalpy_of_reaction_abs_error": 2.410488817113219 - }, - "006248": { - "activation_energy_pred": 96.93762589644757, - "activation_energy_ref": 101.26167100583552, - "activation_energy_abs_error": 4.324045109387953, - "enthalpy_of_reaction_pred": 64.54251035410562, - "enthalpy_of_reaction_ref": 68.8919173188624, - "enthalpy_of_reaction_abs_error": 4.349406964756781 - }, - "008114": { - "activation_energy_pred": 95.2598809482879, - "activation_energy_ref": 98.66799096073373, - "activation_energy_abs_error": 3.4081100124458317, - "enthalpy_of_reaction_pred": 42.11252420171513, - "enthalpy_of_reaction_ref": 42.64252228147234, - "enthalpy_of_reaction_abs_error": 0.5299980797572061 - }, - "007960": { - "activation_energy_pred": 107.69095761104836, - "activation_energy_ref": 108.5217313967878, - "activation_energy_abs_error": 0.8307737857394386, - "enthalpy_of_reaction_pred": 26.596198439685395, - "enthalpy_of_reaction_ref": 26.999414476333186, - "enthalpy_of_reaction_abs_error": 0.40321603664779104 - }, - "011805": { - "activation_energy_pred": 41.68464293977013, - "activation_energy_ref": 44.61149727800512, - "activation_energy_abs_error": 2.926854338234989, - "enthalpy_of_reaction_pred": -33.1044976345147, - "enthalpy_of_reaction_ref": -33.67070772428997, - "enthalpy_of_reaction_abs_error": 0.566210089775268 - }, - "008928": { - "activation_energy_pred": 92.73763350947411, - "activation_energy_ref": 95.51591002161149, - "activation_energy_abs_error": 2.7782765121373814, - "enthalpy_of_reaction_pred": 25.695395782968262, - "enthalpy_of_reaction_ref": 25.56699821309303, - "enthalpy_of_reaction_abs_error": 0.12839756987523288 - }, - "011039": { - "activation_energy_pred": 58.912493749608984, - "activation_energy_ref": 59.91520668187877, - "activation_energy_abs_error": 1.0027129322697874, - "enthalpy_of_reaction_pred": 33.12701770095737, - "enthalpy_of_reaction_ref": 35.028340172197204, - "enthalpy_of_reaction_abs_error": 1.9013224712398369 - }, - "000379": { - "activation_energy_pred": 54.611161063745385, - "activation_energy_ref": 59.159038717043586, - "activation_energy_abs_error": 4.547877653298201, - "enthalpy_of_reaction_pred": 19.006936056830455, - "enthalpy_of_reaction_ref": 18.547921531600878, - "enthalpy_of_reaction_abs_error": 0.459014525229577 - }, - "005439": { - "activation_energy_pred": 78.05455020492082, - "activation_energy_ref": 83.03318912163377, - "activation_energy_abs_error": 4.978638916712953, - "enthalpy_of_reaction_pred": 14.480402706802124, - "enthalpy_of_reaction_ref": 22.546448149485514, - "enthalpy_of_reaction_abs_error": 8.06604544268339 - }, - "000977": { - "activation_energy_pred": 68.10068084814702, - "activation_energy_ref": 63.7621251338569, - "activation_energy_abs_error": 4.338555714290123, - "enthalpy_of_reaction_pred": 14.84072376950644, - "enthalpy_of_reaction_ref": 15.161739030125318, - "enthalpy_of_reaction_abs_error": 0.32101526061887853 - }, - "001099": { - "activation_energy_pred": 104.11026705056429, - "activation_energy_ref": 107.74752429226646, - "activation_energy_abs_error": 3.637257241702173, - "enthalpy_of_reaction_pred": 30.368309564713854, - "enthalpy_of_reaction_ref": 31.8017142478202, - "enthalpy_of_reaction_abs_error": 1.433404683106346 - }, - "008326": { - "activation_energy_pred": 92.94031410725438, - "activation_energy_ref": 95.58731884008739, - "activation_energy_abs_error": 2.647004732833011, - "enthalpy_of_reaction_pred": 77.96446993923746, - "enthalpy_of_reaction_ref": 77.37148509919643, - "enthalpy_of_reaction_abs_error": 0.5929848400410265 - }, - "005861": { - "activation_energy_pred": 99.60625376697863, - "activation_energy_ref": 101.38959658853128, - "activation_energy_abs_error": 1.783342821552651, - "enthalpy_of_reaction_pred": 77.48028851125855, - "enthalpy_of_reaction_ref": 75.0980637895409, - "enthalpy_of_reaction_abs_error": 2.382224721717648 - }, - "002278": { - "activation_energy_pred": 94.17891776023316, - "activation_energy_ref": 97.70209371228702, - "activation_energy_abs_error": 3.5231759520538617, - "enthalpy_of_reaction_pred": 88.41378075722605, - "enthalpy_of_reaction_ref": 88.07427217802615, - "enthalpy_of_reaction_abs_error": 0.33950857919990085 - }, - "009690": { - "activation_energy_pred": 103.88506638639956, - "activation_energy_ref": 105.49137461555074, - "activation_energy_abs_error": 1.6063082291511819, - "enthalpy_of_reaction_pred": 37.653551050956594, - "enthalpy_of_reaction_ref": 39.35625189755228, - "enthalpy_of_reaction_abs_error": 1.7027008465956897 - }, - "008742": { - "activation_energy_pred": 42.225124533841154, - "activation_energy_ref": 44.43230668315664, - "activation_energy_abs_error": 2.2071821493154857, - "enthalpy_of_reaction_pred": 19.164576521754498, - "enthalpy_of_reaction_ref": 20.47809492048691, - "enthalpy_of_reaction_abs_error": 1.3135183987324126 - }, - "003198": { - "activation_energy_pred": 44.296970644267276, - "activation_energy_ref": 46.54519758376409, - "activation_energy_abs_error": 2.248226939496817, - "enthalpy_of_reaction_pred": 3.783371158206137, - "enthalpy_of_reaction_ref": 9.072973159549292, - "enthalpy_of_reaction_abs_error": 5.289602001343155 - }, - "008570": { - "activation_energy_pred": 131.77616864515585, - "activation_energy_ref": 133.77738941524876, - "activation_energy_abs_error": 2.001220770092914, - "enthalpy_of_reaction_pred": 119.51399248052621, - "enthalpy_of_reaction_ref": 112.25368365406757, - "enthalpy_of_reaction_abs_error": 7.26030882645864 - }, - "002876": { - "activation_energy_pred": 105.05610984013765, - "activation_energy_ref": 101.38324067078065, - "activation_energy_abs_error": 3.672869169357, - "enthalpy_of_reaction_pred": 35.66052517297794, - "enthalpy_of_reaction_ref": 31.991962939704536, - "enthalpy_of_reaction_abs_error": 3.6685622332734056 - }, - "007538": { - "activation_energy_pred": 102.35370186995715, - "activation_energy_ref": 109.55196681272355, - "activation_energy_abs_error": 7.1982649427664, - "enthalpy_of_reaction_pred": 31.032651524059474, - "enthalpy_of_reaction_ref": 30.485032564698486, - "enthalpy_of_reaction_abs_error": 0.5476189593609888 - }, - "003705": { - "activation_energy_pred": 54.746281462255865, - "activation_energy_ref": 54.1680971798196, - "activation_energy_abs_error": 0.5781842824362684, - "enthalpy_of_reaction_pred": 12.566197061270941, - "enthalpy_of_reaction_ref": 7.365153791324701, - "enthalpy_of_reaction_abs_error": 5.20104326994624 - }, - "010312": { - "activation_energy_pred": 110.46092578046955, - "activation_energy_ref": 112.31681066559395, - "activation_energy_abs_error": 1.8558848851243965, - "enthalpy_of_reaction_pred": 94.1563976937905, - "enthalpy_of_reaction_ref": 95.6732405089715, - "enthalpy_of_reaction_abs_error": 1.5168428151810076 - }, - "006277": { - "activation_energy_pred": 65.87119427276775, - "activation_energy_ref": 67.78817506929045, - "activation_energy_abs_error": 1.9169807965226937, - "enthalpy_of_reaction_pred": -7.476662050787127, - "enthalpy_of_reaction_ref": -7.005220770806773, - "enthalpy_of_reaction_abs_error": 0.471441279980354 - }, - "004520": { - "activation_energy_pred": 61.93018264960847, - "activation_energy_ref": 62.456415704480605, - "activation_energy_abs_error": 0.5262330548721366, - "enthalpy_of_reaction_pred": 34.140420689742314, - "enthalpy_of_reaction_ref": 34.95391748851398, - "enthalpy_of_reaction_abs_error": 0.8134967987716664 - }, - "001052": { - "activation_energy_pred": 117.1268654401938, - "activation_energy_ref": 122.41313916465151, - "activation_energy_abs_error": 5.286273724457715, - "enthalpy_of_reaction_pred": 57.69641016301466, - "enthalpy_of_reaction_ref": 54.76039632264292, - "enthalpy_of_reaction_abs_error": 2.936013840371743 - }, - "000180": { - "activation_energy_pred": 78.43739133400959, - "activation_energy_ref": 82.10256737979944, - "activation_energy_abs_error": 3.665176045789849, - "enthalpy_of_reaction_pred": 19.907738713518484, - "enthalpy_of_reaction_ref": 18.75347091196454, - "enthalpy_of_reaction_abs_error": 1.1542678015539423 - }, - "004712": { - "activation_energy_pred": 106.36227369238622, - "activation_energy_ref": 109.81868418282829, - "activation_energy_abs_error": 3.4564104904420674, - "enthalpy_of_reaction_pred": 59.0250940816768, - "enthalpy_of_reaction_ref": 61.87198320843163, - "enthalpy_of_reaction_abs_error": 2.8468891267548315 - }, - "001260": { - "activation_energy_pred": 104.13278711700696, - "activation_energy_ref": 106.06305561753106, - "activation_energy_abs_error": 1.9302685005241074, - "enthalpy_of_reaction_pred": 104.5381483125384, - "enthalpy_of_reaction_ref": 104.64063639557571, - "enthalpy_of_reaction_abs_error": 0.10248808303731494 - }, - "003537": { - "activation_energy_pred": 68.85510307314689, - "activation_energy_ref": 72.15017047253787, - "activation_energy_abs_error": 3.295067399390973, - "enthalpy_of_reaction_pred": 62.718384974228684, - "enthalpy_of_reaction_ref": 60.986839774792315, - "enthalpy_of_reaction_abs_error": 1.7315451994363684 - }, - "006879": { - "activation_energy_pred": 77.35642814595485, - "activation_energy_ref": 80.65431899030227, - "activation_energy_abs_error": 3.297890844347421, - "enthalpy_of_reaction_pred": 43.39616798755014, - "enthalpy_of_reaction_ref": 45.37450748041738, - "enthalpy_of_reaction_abs_error": 1.978339492867235 - }, - "010120": { - "activation_energy_pred": 102.44378213566961, - "activation_energy_ref": 105.18353046421544, - "activation_energy_abs_error": 2.7397483285458293, - "enthalpy_of_reaction_pred": 40.87392054873635, - "enthalpy_of_reaction_ref": 44.13209825512604, - "enthalpy_of_reaction_abs_error": 3.258177706389688 - }, - "007197": { - "activation_energy_pred": 95.10224048336386, - "activation_energy_ref": 91.8391632848361, - "activation_energy_abs_error": 3.2630771985277534, - "enthalpy_of_reaction_pred": 58.57469275331823, - "enthalpy_of_reaction_ref": 49.37653585203225, - "enthalpy_of_reaction_abs_error": 9.198156901285984 - }, - "006045": { - "activation_energy_pred": 95.82288260874338, - "activation_energy_ref": 104.25715244337334, - "activation_energy_abs_error": 8.434269834629958, - "enthalpy_of_reaction_pred": 50.692669506999664, - "enthalpy_of_reaction_ref": 54.76333375714603, - "enthalpy_of_reaction_abs_error": 4.070664250146365 - }, - "009831": { - "activation_energy_pred": 99.7413741654891, - "activation_energy_ref": 106.18131385240122, - "activation_energy_abs_error": 6.439939686912112, - "enthalpy_of_reaction_pred": 84.78805006391485, - "enthalpy_of_reaction_ref": 89.98050984641304, - "enthalpy_of_reaction_abs_error": 5.19245978249819 - }, - "004376": { - "activation_energy_pred": 53.09105658050976, - "activation_energy_ref": 56.98216155622504, - "activation_energy_abs_error": 3.8911049757152796, - "enthalpy_of_reaction_pred": -2.860048435104545, - "enthalpy_of_reaction_ref": -4.663594517682213, - "enthalpy_of_reaction_abs_error": 1.8035460825776681 - }, - "001604": { - "activation_energy_pred": 55.01652225924772, - "activation_energy_ref": 59.27915048931027, - "activation_energy_abs_error": 4.262628230062546, - "enthalpy_of_reaction_pred": 17.90345280233305, - "enthalpy_of_reaction_ref": 18.332087020360632, - "enthalpy_of_reaction_abs_error": 0.4286342180275824 - }, - "002081": { - "activation_energy_pred": 87.47919800085947, - "activation_energy_ref": 89.82263769290876, - "activation_energy_abs_error": 2.3434396920492873, - "enthalpy_of_reaction_pred": 1.0246630220208317, - "enthalpy_of_reaction_ref": 1.747424062457867, - "enthalpy_of_reaction_abs_error": 0.7227610404370353 - }, - "009469": { - "activation_energy_pred": 72.87493492875365, - "activation_energy_ref": 73.49923647515243, - "activation_energy_abs_error": 0.6243015463987831, - "enthalpy_of_reaction_pred": 6.688459726137808, - "enthalpy_of_reaction_ref": 3.560673740779748, - "enthalpy_of_reaction_abs_error": 3.1277859853580594 - }, - "003153": { - "activation_energy_pred": 100.56335658975877, - "activation_energy_ref": 105.9683992053906, - "activation_energy_abs_error": 5.405042615631828, - "enthalpy_of_reaction_pred": 14.750643503823085, - "enthalpy_of_reaction_ref": 16.994591727183433, - "enthalpy_of_reaction_abs_error": 2.2439482233603485 - }, - "006421": { - "activation_energy_pred": 117.46466643648455, - "activation_energy_ref": 121.11980610413593, - "activation_energy_abs_error": 3.655139667651383, - "enthalpy_of_reaction_pred": 60.19613753541489, - "enthalpy_of_reaction_ref": 60.469005547027336, - "enthalpy_of_reaction_abs_error": 0.2728680116124451 - }, - "011496": { - "activation_energy_pred": 119.67163294542115, - "activation_energy_ref": 129.1140593927994, - "activation_energy_abs_error": 9.442426447378239, - "enthalpy_of_reaction_pred": 71.16340988097363, - "enthalpy_of_reaction_ref": 93.53455319686327, - "enthalpy_of_reaction_abs_error": 22.37114331588964 - }, - "010544": { - "activation_energy_pred": 97.48936752369627, - "activation_energy_ref": 99.62988633030909, - "activation_energy_abs_error": 2.1405188066128176, - "enthalpy_of_reaction_pred": 86.67973564303247, - "enthalpy_of_reaction_ref": 90.20835018221987, - "enthalpy_of_reaction_abs_error": 3.5286145391874015 - }, - "003361": { - "activation_energy_pred": 71.3660904787539, - "activation_energy_ref": 72.44678797762026, - "activation_energy_abs_error": 1.080697498866357, - "enthalpy_of_reaction_pred": 34.92862301436253, - "enthalpy_of_reaction_ref": 36.021824869530974, - "enthalpy_of_reaction_abs_error": 1.093201855168445 - }, - "008789": { - "activation_energy_pred": 88.88670215199818, - "activation_energy_ref": 98.89763306436362, - "activation_energy_abs_error": 10.010930912365438, - "enthalpy_of_reaction_pred": 8.64770550452522, - "enthalpy_of_reaction_ref": 7.818956076196628, - "enthalpy_of_reaction_abs_error": 0.8287494283285923 - }, - "006613": { - "activation_energy_pred": 61.75002211827086, - "activation_energy_ref": 64.62570426799357, - "activation_energy_abs_error": 2.8756821497227065, - "enthalpy_of_reaction_pred": 57.49372956526349, - "enthalpy_of_reaction_ref": 56.8263990895357, - "enthalpy_of_reaction_abs_error": 0.6673304757277947 - }, - "010776": { - "activation_energy_pred": 60.421338199608726, - "activation_energy_ref": 55.315748461929616, - "activation_energy_abs_error": 5.105589737679111, - "enthalpy_of_reaction_pred": 13.466999717988074, - "enthalpy_of_reaction_ref": 11.921312102145748, - "enthalpy_of_reaction_abs_error": 1.5456876158423256 - }, - "004144": { - "activation_energy_pred": 70.28512729067006, - "activation_energy_ref": 70.89787966769654, - "activation_energy_abs_error": 0.6127523770264816, - "enthalpy_of_reaction_pred": 71.41113061158103, - "enthalpy_of_reaction_ref": 67.97978125241934, - "enthalpy_of_reaction_abs_error": 3.431349359161686 - }, - "005096": { - "activation_energy_pred": 97.4668474572536, - "activation_energy_ref": 110.69314834687975, - "activation_energy_abs_error": 13.226300889626145, - "enthalpy_of_reaction_pred": 33.23961803302518, - "enthalpy_of_reaction_ref": 33.74146813724656, - "enthalpy_of_reaction_abs_error": 0.5018501042213757 - }, - "004978": { - "activation_energy_pred": 86.76981590868672, - "activation_energy_ref": 88.34127393536619, - "activation_energy_abs_error": 1.5714580266794655, - "enthalpy_of_reaction_pred": 49.72430665104184, - "enthalpy_of_reaction_ref": 49.8301887268899, - "enthalpy_of_reaction_abs_error": 0.10588207584805787 - }, - "001436": { - "activation_energy_pred": 50.98543037043419, - "activation_energy_ref": 50.00052623011288, - "activation_energy_abs_error": 0.984904140321305, - "enthalpy_of_reaction_pred": 4.188732353766682, - "enthalpy_of_reaction_ref": 4.916103002993623, - "enthalpy_of_reaction_abs_error": 0.7273706492269412 - }, - "004382": { - "activation_energy_pred": 84.48402916724444, - "activation_energy_ref": 86.46084020868875, - "activation_energy_abs_error": 1.9768110414443072, - "enthalpy_of_reaction_pred": 62.34680387831759, - "enthalpy_of_reaction_ref": 52.881883465044666, - "enthalpy_of_reaction_abs_error": 9.464920413272921 - }, - "005250": { - "activation_energy_pred": 99.78641429831623, - "activation_energy_ref": 107.0327530631912, - "activation_energy_abs_error": 7.246338764874963, - "enthalpy_of_reaction_pred": 5.539936338842381, - "enthalpy_of_reaction_ref": 7.815792989305919, - "enthalpy_of_reaction_abs_error": 2.2758566504635382 - }, - "000722": { - "activation_energy_pred": 103.3671048588003, - "activation_energy_ref": 111.37684254691703, - "activation_energy_abs_error": 8.00973768811673, - "enthalpy_of_reaction_pred": -14.04126141165034, - "enthalpy_of_reaction_ref": -15.513263988803374, - "enthalpy_of_reaction_abs_error": 1.4720025771530345 - }, - "002075": { - "activation_energy_pred": 57.13340850255918, - "activation_energy_ref": 52.85748727811733, - "activation_energy_abs_error": 4.275921224441845, - "enthalpy_of_reaction_pred": 56.35646621111664, - "enthalpy_of_reaction_ref": 52.545411328581395, - "enthalpy_of_reaction_abs_error": 3.8110548825352453 - }, - "002849": { - "activation_energy_pred": 71.43365067799459, - "activation_energy_ref": 70.71537946246099, - "activation_energy_abs_error": 0.7182712155336048, - "enthalpy_of_reaction_pred": 54.66746122977929, - "enthalpy_of_reaction_ref": 43.54330682742875, - "enthalpy_of_reaction_abs_error": 11.124154402350541 - }, - "011462": { - "activation_energy_pred": 97.5344076564943, - "activation_energy_ref": 99.42165403335821, - "activation_energy_abs_error": 1.8872463768639136, - "enthalpy_of_reaction_pred": 53.282477145054145, - "enthalpy_of_reaction_ref": 52.86624787483015, - "enthalpy_of_reaction_abs_error": 0.4162292702239938 - }, - "007507": { - "activation_energy_pred": 69.54196509890608, - "activation_energy_ref": 71.32541271264199, - "activation_energy_abs_error": 1.783447613735916, - "enthalpy_of_reaction_pred": 16.259487953822827, - "enthalpy_of_reaction_ref": 17.96096029796172, - "enthalpy_of_reaction_abs_error": 1.7014723441388924 - }, - "002247": { - "activation_energy_pred": 91.40894959081197, - "activation_energy_ref": 95.87528474695864, - "activation_energy_abs_error": 4.46633515614667, - "enthalpy_of_reaction_pred": 20.695941038167803, - "enthalpy_of_reaction_ref": 21.44146167425788, - "enthalpy_of_reaction_abs_error": 0.7455206360900775 - }, - "003395": { - "activation_energy_pred": 55.444403521192726, - "activation_energy_ref": 58.27216454956215, - "activation_energy_abs_error": 2.827761028369423, - "enthalpy_of_reaction_pred": 47.88892123795813, - "enthalpy_of_reaction_ref": 46.30994799284963, - "enthalpy_of_reaction_abs_error": 1.5789732451085001 - }, - "011650": { - "activation_energy_pred": 88.79662188631482, - "activation_energy_ref": 88.57026286458131, - "activation_energy_abs_error": 0.22635902173351496, - "enthalpy_of_reaction_pred": 70.33016742352629, - "enthalpy_of_reaction_ref": 71.95630663595512, - "enthalpy_of_reaction_abs_error": 1.626139212428825 - }, - "007735": { - "activation_energy_pred": 64.72267088544322, - "activation_energy_ref": 68.59712555236183, - "activation_energy_abs_error": 3.8744546669186093, - "enthalpy_of_reaction_pred": 6.958700523187872, - "enthalpy_of_reaction_ref": 8.107200973754516, - "enthalpy_of_reaction_abs_error": 1.1485004505666438 - }, - "010782": { - "activation_energy_pred": 73.77573758547078, - "activation_energy_ref": 77.16223002455081, - "activation_energy_abs_error": 3.3864924390800297, - "enthalpy_of_reaction_pred": 61.68246191900107, - "enthalpy_of_reaction_ref": 65.08997341050417, - "enthalpy_of_reaction_abs_error": 3.407511491503101 - }, - "005062": { - "activation_energy_pred": 103.52474532372435, - "activation_energy_ref": 109.828876065847, - "activation_energy_abs_error": 6.304130742122652, - "enthalpy_of_reaction_pred": 3.073989066062495, - "enthalpy_of_reaction_ref": 3.170352947578067, - "enthalpy_of_reaction_abs_error": 0.09636388151557185 - }, - "000510": { - "activation_energy_pred": 145.16434813063825, - "activation_energy_ref": 150.84234321242548, - "activation_energy_abs_error": 5.6779950817872304, - "enthalpy_of_reaction_pred": 80.18269648140995, - "enthalpy_of_reaction_ref": 80.87210800527828, - "enthalpy_of_reaction_abs_error": 0.6894115238683298 - }, - "008319": { - "activation_energy_pred": 86.99501657288056, - "activation_energy_ref": 87.7630916845228, - "activation_energy_abs_error": 0.7680751116422471, - "enthalpy_of_reaction_pred": 38.757034305454, - "enthalpy_of_reaction_ref": 38.329142043483444, - "enthalpy_of_reaction_abs_error": 0.4278922619705554 - }, - "002623": { - "activation_energy_pred": 61.513561420870246, - "activation_energy_ref": 64.07124695714447, - "activation_energy_abs_error": 2.557685536274221, - "enthalpy_of_reaction_pred": 9.04180666684988, - "enthalpy_of_reaction_ref": 11.27793030149769, - "enthalpy_of_reaction_abs_error": 2.236123634647811 - }, - "007351": { - "activation_energy_pred": 82.04060196090722, - "activation_energy_ref": 81.09460352934548, - "activation_energy_abs_error": 0.9459984315617476, - "enthalpy_of_reaction_pred": 10.922232212760719, - "enthalpy_of_reaction_ref": 8.745836167421658, - "enthalpy_of_reaction_abs_error": 2.176396045339061 - }, - "011234": { - "activation_energy_pred": 91.11618872737745, - "activation_energy_ref": 92.99663690963644, - "activation_energy_abs_error": 1.8804481822589878, - "enthalpy_of_reaction_pred": 67.65027951978846, - "enthalpy_of_reaction_ref": 69.1441725413606, - "enthalpy_of_reaction_abs_error": 1.4938930215721484 - }, - "006283": { - "activation_energy_pred": 83.86472734078416, - "activation_energy_ref": 84.88678119436372, - "activation_energy_abs_error": 1.022053853579564, - "enthalpy_of_reaction_pred": 4.121172154525993, - "enthalpy_of_reaction_ref": 5.5968396882817615, - "enthalpy_of_reaction_abs_error": 1.475667533755768 - }, - "005406": { - "activation_energy_pred": 111.13652777302195, - "activation_energy_ref": 112.79613193997648, - "activation_energy_abs_error": 1.659604166954523, - "enthalpy_of_reaction_pred": 36.86534872633638, - "enthalpy_of_reaction_ref": 36.05363809270784, - "enthalpy_of_reaction_abs_error": 0.811710633628536 - }, - "000948": { - "activation_energy_pred": 93.40197546880518, - "activation_energy_ref": 94.73365673984517, - "activation_energy_abs_error": 1.3316812710399972, - "enthalpy_of_reaction_pred": 91.7017104542465, - "enthalpy_of_reaction_ref": 90.4078470456152, - "enthalpy_of_reaction_abs_error": 1.293863408631296 - }, - "000174": { - "activation_energy_pred": 77.89690973999677, - "activation_energy_ref": 78.41050294911838, - "activation_energy_abs_error": 0.5135932091216091, - "enthalpy_of_reaction_pred": 5.13457514331094, - "enthalpy_of_reaction_ref": 9.283959219028475, - "enthalpy_of_reaction_abs_error": 4.149384075717535 - }, - "005634": { - "activation_energy_pred": 94.22395789306029, - "activation_energy_ref": 109.78102947419393, - "activation_energy_abs_error": 15.557071581133641, - "enthalpy_of_reaction_pred": 13.5120398508152, - "enthalpy_of_reaction_ref": 14.749271796812536, - "enthalpy_of_reaction_abs_error": 1.2372319459973369 - }, - "001294": { - "activation_energy_pred": 85.08081092732027, - "activation_energy_ref": 88.35981765546603, - "activation_energy_abs_error": 3.2790067281457596, - "enthalpy_of_reaction_pred": 41.36936200992204, - "enthalpy_of_reaction_ref": 42.28942152103991, - "enthalpy_of_reaction_abs_error": 0.92005951111787 - }, - "000346": { - "activation_energy_pred": 86.45453497883864, - "activation_energy_ref": 89.92227119626477, - "activation_energy_abs_error": 3.467736217426136, - "enthalpy_of_reaction_pred": 14.604263072105823, - "enthalpy_of_reaction_ref": 12.601327402575407, - "enthalpy_of_reaction_abs_error": 2.002935669530416 - }, - "002411": { - "activation_energy_pred": 80.54301754411426, - "activation_energy_ref": 83.75520218635211, - "activation_energy_abs_error": 3.212184642237844, - "enthalpy_of_reaction_pred": -8.478805006394396, - "enthalpy_of_reaction_ref": -9.032472632767167, - "enthalpy_of_reaction_abs_error": 0.5536676263727713 - }, - "008917": { - "activation_energy_pred": 101.49793934606714, - "activation_energy_ref": 105.71516136583523, - "activation_energy_abs_error": 4.217222019768087, - "enthalpy_of_reaction_pred": 63.14626623617369, - "enthalpy_of_reaction_ref": 54.98334528502892, - "enthalpy_of_reaction_abs_error": 8.16292095114477 - }, - "007163": { - "activation_energy_pred": 93.57087596695055, - "activation_energy_ref": 93.89153893096955, - "activation_energy_abs_error": 0.3206629640189931, - "enthalpy_of_reaction_pred": 27.384400764334714, - "enthalpy_of_reaction_ref": 25.403456323459977, - "enthalpy_of_reaction_abs_error": 1.9809444408747368 - }, - "011006": { - "activation_energy_pred": 96.38588426919887, - "activation_energy_ref": 115.41237051063217, - "activation_energy_abs_error": 19.026486241433304, - "enthalpy_of_reaction_pred": 20.67342097175424, - "enthalpy_of_reaction_ref": 21.097640962922014, - "enthalpy_of_reaction_abs_error": 0.4242199911677744 - }, - "002640": { - "activation_energy_pred": 77.04114721610676, - "activation_energy_ref": 76.67632322665304, - "activation_energy_abs_error": 0.3648239894537255, - "enthalpy_of_reaction_pred": 47.77632090586121, - "enthalpy_of_reaction_ref": 47.41067141990061, - "enthalpy_of_reaction_abs_error": 0.36564948596060276 - }, - "003792": { - "activation_energy_pred": 41.47070230881218, - "activation_energy_ref": 42.507131281570764, - "activation_energy_abs_error": 1.0364289727585856, - "enthalpy_of_reaction_pred": -27.632121494942112, - "enthalpy_of_reaction_ref": -28.137281568313483, - "enthalpy_of_reaction_abs_error": 0.5051600733713713 - }, - "011257": { - "activation_energy_pred": 100.30437582594459, - "activation_energy_ref": 103.17700561595848, - "activation_energy_abs_error": 2.872629790013889, - "enthalpy_of_reaction_pred": 43.50876831964706, - "enthalpy_of_reaction_ref": 42.813901826913934, - "enthalpy_of_reaction_abs_error": 0.6948664927331265 - }, - "007332": { - "activation_energy_pred": 96.16068360500503, - "activation_energy_ref": 96.58730999476393, - "activation_energy_abs_error": 0.4266263897588942, - "enthalpy_of_reaction_pred": 80.77947824148578, - "enthalpy_of_reaction_ref": 77.5197068475536, - "enthalpy_of_reaction_abs_error": 3.2597713939321693 - }, - "010385": { - "activation_energy_pred": 82.89636448479723, - "activation_energy_ref": 84.57280364018516, - "activation_energy_abs_error": 1.676439155387925, - "enthalpy_of_reaction_pred": 66.18647520261584, - "enthalpy_of_reaction_ref": 64.97198117681546, - "enthalpy_of_reaction_abs_error": 1.2144940258003771 - }, - "005465": { - "activation_energy_pred": 111.49684883569716, - "activation_energy_ref": 115.81542096062913, - "activation_energy_abs_error": 4.318572124931961, - "enthalpy_of_reaction_pred": 25.447675052389968, - "enthalpy_of_reaction_ref": 26.48824759927811, - "enthalpy_of_reaction_abs_error": 1.0405725468881428 - }, - "000117": { - "activation_energy_pred": 91.61163018856314, - "activation_energy_ref": 98.26068731443956, - "activation_energy_abs_error": 6.649057125876425, - "enthalpy_of_reaction_pred": 79.60843478774768, - "enthalpy_of_reaction_ref": 81.87927278518328, - "enthalpy_of_reaction_abs_error": 2.270837997435592 - }, - "004785": { - "activation_energy_pred": 62.155383313802304, - "activation_energy_ref": 63.90991113972268, - "activation_energy_abs_error": 1.754527825920377, - "enthalpy_of_reaction_pred": 10.483090917608934, - "enthalpy_of_reaction_ref": 13.646330312156351, - "enthalpy_of_reaction_abs_error": 3.1632393945474178 - }, - "005657": { - "activation_energy_pred": 83.18912534823176, - "activation_energy_ref": 85.42258453177055, - "activation_energy_abs_error": 2.2334591835387982, - "enthalpy_of_reaction_pred": 51.88623302715132, - "enthalpy_of_reaction_ref": 52.597989341506036, - "enthalpy_of_reaction_abs_error": 0.7117563143547159 - }, - "000325": { - "activation_energy_pred": 69.50818499925663, - "activation_energy_ref": 72.81158049419173, - "activation_energy_abs_error": 3.3033954949351028, - "enthalpy_of_reaction_pred": 61.73876208503498, - "enthalpy_of_reaction_ref": 59.54120358166983, - "enthalpy_of_reaction_abs_error": 2.197558503365144 - }, - "002472": { - "activation_energy_pred": 45.828335160709685, - "activation_energy_ref": 42.570206335309194, - "activation_energy_abs_error": 3.2581288254004903, - "enthalpy_of_reaction_pred": -31.708253516582772, - "enthalpy_of_reaction_ref": -28.480975020764163, - "enthalpy_of_reaction_abs_error": 3.2272784958186094 - }, - "011859": { - "activation_energy_pred": 70.10496675936156, - "activation_energy_ref": 73.71531458559912, - "activation_energy_abs_error": 3.6103478262375575, - "enthalpy_of_reaction_pred": 63.88942842796678, - "enthalpy_of_reaction_ref": 64.2576128715591, - "enthalpy_of_reaction_abs_error": 0.3681844435923267 - }, - "008148": { - "activation_energy_pred": 88.78536185310804, - "activation_energy_ref": 91.3614355706668, - "activation_energy_abs_error": 2.5760737175587565, - "enthalpy_of_reaction_pred": -37.69859118381282, - "enthalpy_of_reaction_ref": -33.54014459380414, - "enthalpy_of_reaction_abs_error": 4.15844659000868 - }, - "011065": { - "activation_energy_pred": 64.70015081902966, - "activation_energy_ref": 65.11079291903297, - "activation_energy_abs_error": 0.41064210000331514, - "enthalpy_of_reaction_pred": -30.829970926308306, - "enthalpy_of_reaction_ref": -30.69680784275988, - "enthalpy_of_reaction_abs_error": 0.13316308354842477 - }, - "008974": { - "activation_energy_pred": 89.74246467588819, - "activation_energy_ref": 87.53300417459104, - "activation_energy_abs_error": 2.209460501297144, - "enthalpy_of_reaction_pred": 29.208526144182542, - "enthalpy_of_reaction_ref": 31.092149088159204, - "enthalpy_of_reaction_abs_error": 1.8836229439766612 - }, - "007100": { - "activation_energy_pred": 87.98589949528105, - "activation_energy_ref": 88.47896268666955, - "activation_energy_abs_error": 0.49306319138850085, - "enthalpy_of_reaction_pred": 71.81649180714157, - "enthalpy_of_reaction_ref": 71.36473170176032, - "enthalpy_of_reaction_abs_error": 0.4517601053812541 - }, - "005233": { - "activation_energy_pred": 114.96493906405522, - "activation_energy_ref": 117.27741808211431, - "activation_energy_abs_error": 2.3124790180590935, - "enthalpy_of_reaction_pred": 83.95480760643841, - "enthalpy_of_reaction_ref": 81.41237349962466, - "enthalpy_of_reaction_abs_error": 2.5424341068137437 - }, - "001693": { - "activation_energy_pred": 74.563939910091, - "activation_energy_ref": 75.79135072659119, - "activation_energy_abs_error": 1.2274108165001962, - "enthalpy_of_reaction_pred": -1.1710434537380934, - "enthalpy_of_reaction_ref": -5.658133681979962, - "enthalpy_of_reaction_abs_error": 4.487090228241868 - }, - "000741": { - "activation_energy_pred": 116.31614304916002, - "activation_energy_ref": 120.6479449130129, - "activation_energy_abs_error": 4.331801863852888, - "enthalpy_of_reaction_pred": 68.69746260822285, - "enthalpy_of_reaction_ref": 67.92730558625772, - "enthalpy_of_reaction_abs_error": 0.770157021965133 - }, - "002016": { - "activation_energy_pred": 83.80842717472115, - "activation_energy_ref": 85.32412026671227, - "activation_energy_abs_error": 1.5156930919911247, - "enthalpy_of_reaction_pred": -9.289527397457277, - "enthalpy_of_reaction_ref": -9.447318628896028, - "enthalpy_of_reaction_abs_error": 0.1577912314387504 - }, - "007564": { - "activation_energy_pred": 129.895743099245, - "activation_energy_ref": 133.08297816946288, - "activation_energy_abs_error": 3.1872350702178665, - "enthalpy_of_reaction_pred": 71.81649180711247, - "enthalpy_of_reaction_ref": 70.4965369219426, - "enthalpy_of_reaction_abs_error": 1.3199548851698637 - }, - "011401": { - "activation_energy_pred": 71.90657207276672, - "activation_energy_ref": 72.06542268561316, - "activation_energy_abs_error": 0.15885061284643598, - "enthalpy_of_reaction_pred": 70.78056875188486, - "enthalpy_of_reaction_ref": 68.20772770003532, - "enthalpy_of_reaction_abs_error": 2.5728410518495366 - }, - "002224": { - "activation_energy_pred": 121.64213875704445, - "activation_energy_ref": 122.63131158781471, - "activation_energy_abs_error": 0.9891728307702579, - "enthalpy_of_reaction_pred": 36.6063679625222, - "enthalpy_of_reaction_ref": 38.01350347176776, - "enthalpy_of_reaction_abs_error": 1.4071355092455633 - }, - "007756": { - "activation_energy_pred": 73.07761552653392, - "activation_energy_ref": 73.2361211348034, - "activation_energy_abs_error": 0.15850560826947913, - "enthalpy_of_reaction_pred": 3.625730693282094, - "enthalpy_of_reaction_ref": 3.2560505327710416, - "enthalpy_of_reaction_abs_error": 0.36968016051105224 - }, - "011633": { - "activation_energy_pred": 63.19130636900081, - "activation_energy_ref": 63.56263843612396, - "activation_energy_abs_error": 0.3713320671231486, - "enthalpy_of_reaction_pred": -2.882568501518108, - "enthalpy_of_reaction_ref": -4.162164516485063, - "enthalpy_of_reaction_abs_error": 1.2795960149669554 - }, - "006684": { - "activation_energy_pred": 72.76233459665673, - "activation_energy_ref": 75.76635275807348, - "activation_energy_abs_error": 3.0040181614167523, - "enthalpy_of_reaction_pred": 8.535105172428302, - "enthalpy_of_reaction_ref": 10.267091139918193, - "enthalpy_of_reaction_abs_error": 1.7319859674898908 - }, - "005001": { - "activation_energy_pred": 52.449234687606804, - "activation_energy_ref": 67.30147189920535, - "activation_energy_abs_error": 14.852237211598549, - "enthalpy_of_reaction_pred": -35.750605438661296, - "enthalpy_of_reaction_ref": -31.690726776694646, - "enthalpy_of_reaction_abs_error": 4.05987866196665 - }, - "000573": { - "activation_energy_pred": 64.13714915857418, - "activation_energy_ref": 65.27535131125478, - "activation_energy_abs_error": 1.1382021526806056, - "enthalpy_of_reaction_pred": 55.87228478316683, - "enthalpy_of_reaction_ref": 55.46301852946635, - "enthalpy_of_reaction_abs_error": 0.40926625370047987 - }, - "004315": { - "activation_energy_pred": 67.19987819140078, - "activation_energy_ref": 68.37072334275581, - "activation_energy_abs_error": 1.1708451513550244, - "enthalpy_of_reaction_pred": 63.70926789660007, - "enthalpy_of_reaction_ref": 62.39141005516285, - "enthalpy_of_reaction_abs_error": 1.3178578414372168 - }, - "001667": { - "activation_energy_pred": 125.18904921784997, - "activation_energy_ref": 126.90771815320477, - "activation_energy_abs_error": 1.718668935354799, - "enthalpy_of_reaction_pred": -23.893790469533997, - "enthalpy_of_reaction_ref": -25.817423743545078, - "enthalpy_of_reaction_abs_error": 1.923633274011081 - }, - "003130": { - "activation_energy_pred": 97.9622889184393, - "activation_energy_ref": 100.22823686047923, - "activation_energy_abs_error": 2.2659479420399293, - "enthalpy_of_reaction_pred": 24.220331432588864, - "enthalpy_of_reaction_ref": 23.03820063715102, - "enthalpy_of_reaction_abs_error": 1.1821307954378426 - }, - "010527": { - "activation_energy_pred": 101.07005808415124, - "activation_energy_ref": 103.49882973649073, - "activation_energy_abs_error": 2.428771652339492, - "enthalpy_of_reaction_pred": 49.476585920434445, - "enthalpy_of_reaction_ref": 51.14309066961869, - "enthalpy_of_reaction_abs_error": 1.6665047491842415 - }, - "007590": { - "activation_energy_pred": 61.367180989152985, - "activation_energy_ref": 62.78294074931182, - "activation_energy_abs_error": 1.415759760158835, - "enthalpy_of_reaction_pred": -18.894335724733537, - "enthalpy_of_reaction_ref": -18.139434904500376, - "enthalpy_of_reaction_abs_error": 0.7549008202331606 - }, - "006442": { - "activation_energy_pred": 84.13496813780512, - "activation_energy_ref": 88.31025589225465, - "activation_energy_abs_error": 4.175287754449528, - "enthalpy_of_reaction_pred": -7.63430251571117, - "enthalpy_of_reaction_ref": -7.531315156433266, - "enthalpy_of_reaction_abs_error": 0.10298735927790403 - }, - "003302": { - "activation_energy_pred": 82.27706265830784, - "activation_energy_ref": 82.18159761434072, - "activation_energy_abs_error": 0.09546504396712407, - "enthalpy_of_reaction_pred": 20.132939377741423, - "enthalpy_of_reaction_ref": 18.60829314912553, - "enthalpy_of_reaction_abs_error": 1.524646228615893 - }, - "009638": { - "activation_energy_pred": 66.77199692945578, - "activation_energy_ref": 69.96532092965208, - "activation_energy_abs_error": 3.1933240001962986, - "enthalpy_of_reaction_pred": 7.228941320179729, - "enthalpy_of_reaction_ref": 6.195278885541484, - "enthalpy_of_reaction_abs_error": 1.033662434638245 - }, - "010715": { - "activation_energy_pred": 71.1859299474163, - "activation_energy_ref": 74.72232844945393, - "activation_energy_abs_error": 3.5363985020376276, - "enthalpy_of_reaction_pred": 66.7044367302151, - "enthalpy_of_reaction_ref": 66.77937424671836, - "enthalpy_of_reaction_abs_error": 0.07493751650326885 - }, - "006670": { - "activation_energy_pred": 34.74846248302492, - "activation_energy_ref": 37.738842647813726, - "activation_energy_abs_error": 2.990380164788803, - "enthalpy_of_reaction_pred": -23.488429274002556, - "enthalpy_of_reaction_ref": -23.060150164732477, - "enthalpy_of_reaction_abs_error": 0.42827910927007906 - }, - "004127": { - "activation_energy_pred": 67.3800387227675, - "activation_energy_ref": 68.59193899852107, - "activation_energy_abs_error": 1.2119002757535782, - "enthalpy_of_reaction_pred": 15.921686957561178, - "enthalpy_of_reaction_ref": 16.520275342685636, - "enthalpy_of_reaction_abs_error": 0.598588385124458 - }, - "001455": { - "activation_energy_pred": 67.28995845711324, - "activation_energy_ref": 68.13483074287069, - "activation_energy_abs_error": 0.8448722857574467, - "enthalpy_of_reaction_pred": 42.29268473308184, - "enthalpy_of_reaction_ref": 44.947797665110556, - "enthalpy_of_reaction_abs_error": 2.6551129320287146 - }, - "000587": { - "activation_energy_pred": 79.77733528587851, - "activation_energy_ref": 79.75390379643068, - "activation_energy_abs_error": 0.023431489447830245, - "enthalpy_of_reaction_pred": 71.37735051196069, - "enthalpy_of_reaction_ref": 66.51729366945801, - "enthalpy_of_reaction_abs_error": 4.860056842502672 - }, - "003766": { - "activation_energy_pred": 56.68300717417151, - "activation_energy_ref": 60.616937135055196, - "activation_energy_abs_error": 3.933929960883688, - "enthalpy_of_reaction_pred": 16.83374964745599, - "enthalpy_of_reaction_ref": 19.17222434663563, - "enthalpy_of_reaction_abs_error": 2.338474699179642 - }, - "006214": { - "activation_energy_pred": 98.05236918412265, - "activation_energy_ref": 102.0938993912132, - "activation_energy_abs_error": 4.0415302070905454, - "enthalpy_of_reaction_pred": 73.79825765191345, - "enthalpy_of_reaction_ref": 73.84006911201868, - "enthalpy_of_reaction_abs_error": 0.04181146010523662 - }, - "010371": { - "activation_energy_pred": 61.34466092273942, - "activation_energy_ref": 63.84888063726248, - "activation_energy_abs_error": 2.5042197145230602, - "enthalpy_of_reaction_pred": 54.22831993465661, - "enthalpy_of_reaction_ref": 48.88514895140543, - "enthalpy_of_reaction_abs_error": 5.343170983251184 - }, - "004543": { - "activation_energy_pred": 77.13122748179012, - "activation_energy_ref": 84.65990772514488, - "activation_energy_abs_error": 7.528680243354756, - "enthalpy_of_reaction_pred": 5.93403750116704, - "enthalpy_of_reaction_ref": 2.5164348867256194, - "enthalpy_of_reaction_abs_error": 3.417602614441421 - }, - "005491": { - "activation_energy_pred": 74.89048087317497, - "activation_energy_ref": 78.71055362120387, - "activation_energy_abs_error": 3.820072748028906, - "enthalpy_of_reaction_pred": 20.099159278091975, - "enthalpy_of_reaction_ref": 23.008569327095756, - "enthalpy_of_reaction_abs_error": 2.9094100490037818 - }, - "001031": { - "activation_energy_pred": 98.66041097743437, - "activation_energy_ref": 102.62580602042726, - "activation_energy_abs_error": 3.9653950429928955, - "enthalpy_of_reaction_pred": 67.28995845711324, - "enthalpy_of_reaction_ref": 67.42359490200761, - "enthalpy_of_reaction_abs_error": 0.1336364448943641 - }, - "004771": { - "activation_energy_pred": 71.4336506780237, - "activation_energy_ref": 73.56750755818211, - "activation_energy_abs_error": 2.133856880158419, - "enthalpy_of_reaction_pred": -16.439648485160433, - "enthalpy_of_reaction_ref": -16.34831202516216, - "enthalpy_of_reaction_abs_error": 0.09133645999827422 - }, - "001203": { - "activation_energy_pred": 88.47008092325996, - "activation_energy_ref": 99.08801598052378, - "activation_energy_abs_error": 10.617935057263821, - "enthalpy_of_reaction_pred": 46.14361609055777, - "enthalpy_of_reaction_ref": 47.108743929711636, - "enthalpy_of_reaction_abs_error": 0.9651278391538654 - }, - "002486": { - "activation_energy_pred": 69.72212563024368, - "activation_energy_ref": 70.17117088698433, - "activation_energy_abs_error": 0.44904525674064644, - "enthalpy_of_reaction_pred": 0.24772073060739785, - "enthalpy_of_reaction_ref": -0.4498689928732347, - "enthalpy_of_reaction_abs_error": 0.6975897234806325 - }, - "003554": { - "activation_energy_pred": 111.50810886890395, - "activation_energy_ref": 116.3452678527101, - "activation_energy_abs_error": 4.837158983806148, - "enthalpy_of_reaction_pred": 79.25937375827925, - "enthalpy_of_reaction_ref": 82.08005296817282, - "enthalpy_of_reaction_abs_error": 2.8206792098935694 - }, - "006026": { - "activation_energy_pred": 132.7220114347001, - "activation_energy_ref": 137.20226935780374, - "activation_energy_abs_error": 4.480257923103636, - "enthalpy_of_reaction_pred": 21.033742034458555, - "enthalpy_of_reaction_ref": 21.029288993915543, - "enthalpy_of_reaction_abs_error": 0.004453040543012321 - }, - "009852": { - "activation_energy_pred": 86.25185438108747, - "activation_energy_ref": 88.94108700187644, - "activation_energy_abs_error": 2.689232620788971, - "enthalpy_of_reaction_pred": 70.82560888474109, - "enthalpy_of_reaction_ref": 63.48251162879751, - "enthalpy_of_reaction_abs_error": 7.343097255943576 - }, - "011091": { - "activation_energy_pred": 68.4835219772649, - "activation_energy_ref": 69.62645195808727, - "activation_energy_abs_error": 1.1429299808223732, - "enthalpy_of_reaction_pred": 56.975768037635135, - "enthalpy_of_reaction_ref": 52.60663196639507, - "enthalpy_of_reaction_abs_error": 4.369136071240064 - }, - "010143": { - "activation_energy_pred": 89.35962354677031, - "activation_energy_ref": 89.13227068277774, - "activation_energy_abs_error": 0.22735286399256438, - "enthalpy_of_reaction_pred": 22.587626617314527, - "enthalpy_of_reaction_ref": 21.135860680951737, - "enthalpy_of_reaction_abs_error": 1.45176593636279 - }, - "008980": { - "activation_energy_pred": 118.20782862827764, - "activation_energy_ref": 120.11919333858532, - "activation_energy_abs_error": 1.91136471030768, - "enthalpy_of_reaction_pred": 117.73490723350551, - "enthalpy_of_reaction_ref": 116.18672777817119, - "enthalpy_of_reaction_abs_error": 1.5481794553343207 - }, - "005802": { - "activation_energy_pred": 87.23147727025207, - "activation_energy_ref": 94.84426350097056, - "activation_energy_abs_error": 7.612786230718484, - "enthalpy_of_reaction_pred": -7.8820232463185675, - "enthalpy_of_reaction_ref": -5.172416454704944, - "enthalpy_of_reaction_abs_error": 2.7096067916136235 - }, - "008721": { - "activation_energy_pred": 67.85296011753962, - "activation_energy_ref": 67.74471307452768, - "activation_energy_abs_error": 0.10824704301194288, - "enthalpy_of_reaction_pred": 44.905012437549885, - "enthalpy_of_reaction_ref": 45.20194388739765, - "enthalpy_of_reaction_abs_error": 0.29693144984776154 - }, - "007769": { - "activation_energy_pred": 87.19769717066083, - "activation_energy_ref": 90.0893526157306, - "activation_energy_abs_error": 2.891655445069773, - "enthalpy_of_reaction_pred": 74.5639399101201, - "enthalpy_of_reaction_ref": 78.44919367588591, - "enthalpy_of_reaction_abs_error": 3.8852537657658104 - }, - "008513": { - "activation_energy_pred": 124.19816629547859, - "activation_energy_ref": 127.8999182760017, - "activation_energy_abs_error": 3.701751980523113, - "enthalpy_of_reaction_pred": 1.9367257119447459, - "enthalpy_of_reaction_ref": 0.5101614186714869, - "enthalpy_of_reaction_abs_error": 1.426564293273259 - }, - "002029": { - "activation_energy_pred": 77.5140686108789, - "activation_energy_ref": 78.3944007428363, - "activation_energy_abs_error": 0.8803321319574025, - "enthalpy_of_reaction_pred": 27.755981860216707, - "enthalpy_of_reaction_ref": 29.971992195409257, - "enthalpy_of_reaction_abs_error": 2.21601033519255 - }, - "006489": { - "activation_energy_pred": 76.00522416085005, - "activation_energy_ref": 77.73957417384372, - "activation_energy_abs_error": 1.7343500129936729, - "enthalpy_of_reaction_pred": 48.3956227323506, - "enthalpy_of_reaction_ref": 43.60835803396185, - "enthalpy_of_reaction_abs_error": 4.7872646983887535 - }, - "002815": { - "activation_energy_pred": 83.81968720792793, - "activation_energy_ref": 86.20823872639448, - "activation_energy_abs_error": 2.3885515184665564, - "enthalpy_of_reaction_pred": 0.7431621917930897, - "enthalpy_of_reaction_ref": 0.6693492712220177, - "enthalpy_of_reaction_abs_error": 0.07381292057107203 - }, - "011866": { - "activation_energy_pred": 69.09156377054751, - "activation_energy_ref": 71.51522359118098, - "activation_energy_abs_error": 2.4236598206334747, - "enthalpy_of_reaction_pred": 54.9714821264497, - "enthalpy_of_reaction_ref": 55.351755644514924, - "enthalpy_of_reaction_abs_error": 0.38027351806522347 - }, - "008177": { - "activation_energy_pred": 118.07270822976716, - "activation_energy_ref": 126.69579434359912, - "activation_energy_abs_error": 8.62308611383196, - "enthalpy_of_reaction_pred": 43.08088705770206, - "enthalpy_of_reaction_ref": 63.775750623084605, - "enthalpy_of_reaction_abs_error": 20.694863565382548 - }, - "007903": { - "activation_energy_pred": 69.09156377054751, - "activation_energy_ref": 71.16166675693239, - "activation_energy_abs_error": 2.0701029863848817, - "enthalpy_of_reaction_pred": 39.45515636441996, - "enthalpy_of_reaction_ref": 35.213397352868924, - "enthalpy_of_reaction_abs_error": 4.241759011551039 - }, - "009899": { - "activation_energy_pred": 57.60632989733131, - "activation_energy_ref": 60.9149622694822, - "activation_energy_abs_error": 3.308632372150896, - "enthalpy_of_reaction_pred": 19.72757818220998, - "enthalpy_of_reaction_ref": 19.83945734228473, - "enthalpy_of_reaction_abs_error": 0.11187916007474996 - }, - "010188": { - "activation_energy_pred": 75.08190143771935, - "activation_energy_ref": 75.62104986986378, - "activation_energy_abs_error": 0.5391484321444295, - "enthalpy_of_reaction_pred": 3.8959714903030545, - "enthalpy_of_reaction_ref": 3.4312761463515926, - "enthalpy_of_reaction_abs_error": 0.46469534395146184 - }, - "005668": { - "activation_energy_pred": 98.00732905129553, - "activation_energy_ref": 99.22798635618528, - "activation_energy_abs_error": 1.2206573048897553, - "enthalpy_of_reaction_pred": 58.529652620462, - "enthalpy_of_reaction_ref": 58.591257811756805, - "enthalpy_of_reaction_abs_error": 0.06160519129480235 - }, - "000914": { - "activation_energy_pred": 101.55423951213015, - "activation_energy_ref": 103.79319912634674, - "activation_energy_abs_error": 2.238959614216583, - "enthalpy_of_reaction_pred": 74.02345831607818, - "enthalpy_of_reaction_ref": 60.767250811710255, - "enthalpy_of_reaction_abs_error": 13.256207504367922 - }, - "004588": { - "activation_energy_pred": 103.862546319986, - "activation_energy_ref": 107.21004958348931, - "activation_energy_abs_error": 3.347503263503313, - "enthalpy_of_reaction_pred": 14.063781478063902, - "enthalpy_of_reaction_ref": 14.303260669345036, - "enthalpy_of_reaction_abs_error": 0.23947919128113426 - }, - "000128": { - "activation_energy_pred": 85.1258510601765, - "activation_energy_ref": 86.45075129999896, - "activation_energy_abs_error": 1.3249002398224548, - "enthalpy_of_reaction_pred": 47.74254080624087, - "enthalpy_of_reaction_ref": 48.05123846416245, - "enthalpy_of_reaction_abs_error": 0.3086976579215843 - }, - "009297": { - "activation_energy_pred": 112.10489062897977, - "activation_energy_ref": 115.08971424974152, - "activation_energy_abs_error": 2.9848236207617447, - "enthalpy_of_reaction_pred": 77.17626761461725, - "enthalpy_of_reaction_ref": 77.75561482142075, - "enthalpy_of_reaction_abs_error": 0.5793472068035044 - }, - "008345": { - "activation_energy_pred": 70.82560888474109, - "activation_energy_ref": 75.7519479021721, - "activation_energy_abs_error": 4.926339017431019, - "enthalpy_of_reaction_pred": -0.1801605313376058, - "enthalpy_of_reaction_ref": -2.5028287247696426, - "enthalpy_of_reaction_abs_error": 2.322668193432037 - }, - "011268": { - "activation_energy_pred": 83.5944865437632, - "activation_energy_ref": 85.5960642885475, - "activation_energy_abs_error": 2.0015777447842993, - "enthalpy_of_reaction_pred": 54.7237613958132, - "enthalpy_of_reaction_ref": 50.85363762808265, - "enthalpy_of_reaction_abs_error": 3.870123767730547 - }, - "006825": { - "activation_energy_pred": 103.65986572220572, - "activation_energy_ref": 107.8704680147348, - "activation_energy_abs_error": 4.2106022925290745, - "enthalpy_of_reaction_pred": 51.07551063608844, - "enthalpy_of_reaction_ref": 49.49904483597493, - "enthalpy_of_reaction_abs_error": 1.5764658001135103 - }, - "011892": { - "activation_energy_pred": 81.95052169522387, - "activation_energy_ref": 82.63187994767213, - "activation_energy_abs_error": 0.6813582524482626, - "enthalpy_of_reaction_pred": 20.470740373973968, - "enthalpy_of_reaction_ref": 22.863901917735348, - "enthalpy_of_reaction_abs_error": 2.39316154376138 - }, - "009051": { - "activation_energy_pred": 68.64116244218894, - "activation_energy_ref": 72.05945438044728, - "activation_energy_abs_error": 3.418291938258335, - "enthalpy_of_reaction_pred": 58.14681149137323, - "enthalpy_of_reaction_ref": 57.487941201921785, - "enthalpy_of_reaction_abs_error": 0.6588702894514427 - }, - "008183": { - "activation_energy_pred": 96.94888592965435, - "activation_energy_ref": 101.94604517510743, - "activation_energy_abs_error": 4.997159245453076, - "enthalpy_of_reaction_pred": 20.223019643395673, - "enthalpy_of_reaction_ref": 16.69247247016756, - "enthalpy_of_reaction_abs_error": 3.530547173228115 - }, - "010940": { - "activation_energy_pred": 87.6480984989903, - "activation_energy_ref": 88.67005989683094, - "activation_energy_abs_error": 1.0219613978406414, - "enthalpy_of_reaction_pred": 55.66960418538656, - "enthalpy_of_reaction_ref": 36.64161877820152, - "enthalpy_of_reaction_abs_error": 19.027985407185042 - }, - "006019": { - "activation_energy_pred": 50.03958758088993, - "activation_energy_ref": 53.9415219030634, - "activation_energy_abs_error": 3.9019343221734744, - "enthalpy_of_reaction_pred": 15.865386791498167, - "enthalpy_of_reaction_ref": 17.20005036969087, - "enthalpy_of_reaction_abs_error": 1.3346635781927034 - }, - "001832": { - "activation_energy_pred": 110.94510720844846, - "activation_energy_ref": 113.78716294991318, - "activation_energy_abs_error": 2.842055741464719, - "enthalpy_of_reaction_pred": 97.56818775614374, - "enthalpy_of_reaction_ref": 92.6982535928255, - "enthalpy_of_reaction_abs_error": 4.8699341633182485 - }, - "009263": { - "activation_energy_pred": 62.53822444289108, - "activation_energy_ref": 62.3809034761216, - "activation_energy_abs_error": 0.1573209667694755, - "enthalpy_of_reaction_pred": 46.75165788384038, - "enthalpy_of_reaction_ref": 47.111408021097304, - "enthalpy_of_reaction_abs_error": 0.35975013725692406 - }, - "003759": { - "activation_energy_pred": 66.65939659738797, - "activation_energy_ref": 69.10264923694194, - "activation_energy_abs_error": 2.4432526395539753, - "enthalpy_of_reaction_pred": -27.542041229258757, - "enthalpy_of_reaction_ref": -27.03346991626313, - "enthalpy_of_reaction_abs_error": 0.5085713129956275 - }, - "004118": { - "activation_energy_pred": 124.22068636189215, - "activation_energy_ref": 128.05451401445316, - "activation_energy_abs_error": 3.8338276525610127, - "enthalpy_of_reaction_pred": 91.18374892664724, - "enthalpy_of_reaction_ref": 94.93404171740985, - "enthalpy_of_reaction_abs_error": 3.7502927907626145 - }, - "004924": { - "activation_energy_pred": 95.9354829408403, - "activation_energy_ref": 97.87303651115508, - "activation_energy_abs_error": 1.9375535703147762, - "enthalpy_of_reaction_pred": 36.27982699946733, - "enthalpy_of_reaction_ref": 35.3559834389016, - "enthalpy_of_reaction_abs_error": 0.9238435605657287 - }, - "009607": { - "activation_energy_pred": 78.3698311347689, - "activation_energy_ref": 75.66638654918643, - "activation_energy_abs_error": 2.7034445855824742, - "enthalpy_of_reaction_pred": -18.421414329961408, - "enthalpy_of_reaction_ref": -18.745729767077137, - "enthalpy_of_reaction_abs_error": 0.32431543711572886 - }, - "009435": { - "activation_energy_pred": 104.290427581931, - "activation_energy_ref": 104.65910211618757, - "activation_energy_abs_error": 0.36867453425657004, - "enthalpy_of_reaction_pred": 85.53121225570794, - "enthalpy_of_reaction_ref": 87.53378523560241, - "enthalpy_of_reaction_abs_error": 2.0025729798944667 - }, - "003933": { - "activation_energy_pred": 74.71032034183736, - "activation_energy_ref": 103.71936812138301, - "activation_energy_abs_error": 29.009047779545654, - "enthalpy_of_reaction_pred": 56.187565712985815, - "enthalpy_of_reaction_ref": 41.07482207144494, - "enthalpy_of_reaction_abs_error": 15.112743641540874 - }, - "010518": { - "activation_energy_pred": 64.11462909216061, - "activation_energy_ref": 62.744148805359146, - "activation_energy_abs_error": 1.3704802868014667, - "enthalpy_of_reaction_pred": -18.488974529202096, - "enthalpy_of_reaction_ref": -19.720879830623744, - "enthalpy_of_reaction_abs_error": 1.231905301421648 - }, - "001658": { - "activation_energy_pred": 72.76233459668583, - "activation_energy_ref": 74.09292755942442, - "activation_energy_abs_error": 1.3305929627385922, - "enthalpy_of_reaction_pred": 33.3522183651221, - "enthalpy_of_reaction_ref": 31.28734945715405, - "enthalpy_of_reaction_abs_error": 2.064868907968048 - }, - "004776": { - "activation_energy_pred": 103.47970519086812, - "activation_energy_ref": 105.92056152439909, - "activation_energy_abs_error": 2.4408563335309736, - "enthalpy_of_reaction_pred": 81.4438202008314, - "enthalpy_of_reaction_ref": 79.84203549078666, - "enthalpy_of_reaction_abs_error": 1.6017847100447398 - }, - "001204": { - "activation_energy_pred": 87.18643713742495, - "activation_energy_ref": 90.22251344705, - "activation_energy_abs_error": 3.0360763096250594, - "enthalpy_of_reaction_pred": -2.3983870735391974, - "enthalpy_of_reaction_ref": -1.0207875081105158, - "enthalpy_of_reaction_abs_error": 1.3775995654286817 - }, - "002481": { - "activation_energy_pred": 115.73062132229097, - "activation_energy_ref": 115.98632912087487, - "activation_energy_abs_error": 0.2557077985838987, - "enthalpy_of_reaction_pred": 50.33234844432445, - "enthalpy_of_reaction_ref": 43.9641767887515, - "enthalpy_of_reaction_abs_error": 6.368171655572951 - }, - "009069": { - "activation_energy_pred": 85.44113199002459, - "activation_energy_ref": 95.63291317480616, - "activation_energy_abs_error": 10.191781184781576, - "enthalpy_of_reaction_pred": 44.25193051144015, - "enthalpy_of_reaction_ref": 44.5479260525608, - "enthalpy_of_reaction_abs_error": 0.2959955411206465 - }, - "003553": { - "activation_energy_pred": 88.58268125532777, - "activation_energy_ref": 89.31298010158935, - "activation_energy_abs_error": 0.7302988462615758, - "enthalpy_of_reaction_pred": 23.04928797885077, - "enthalpy_of_reaction_ref": 21.764006050187163, - "enthalpy_of_reaction_abs_error": 1.2852819286636077 - }, - "010978": { - "activation_energy_pred": 70.9382092168089, - "activation_energy_ref": 73.18822402870865, - "activation_energy_abs_error": 2.250014811899746, - "enthalpy_of_reaction_pred": -13.444479651545407, - "enthalpy_of_reaction_ref": -10.649914764013374, - "enthalpy_of_reaction_abs_error": 2.794564887532033 - }, - "011096": { - "activation_energy_pred": 71.70389147504466, - "activation_energy_ref": 74.74942167205154, - "activation_energy_abs_error": 3.045530197006883, - "enthalpy_of_reaction_pred": -16.056807356042555, - "enthalpy_of_reaction_ref": -14.328426810388919, - "enthalpy_of_reaction_abs_error": 1.7283805456536356 - }, - "009855": { - "activation_energy_pred": 67.85296011753962, - "activation_energy_ref": 79.53754060843494, - "activation_energy_abs_error": 11.684580490895314, - "enthalpy_of_reaction_pred": -38.10395237931516, - "enthalpy_of_reaction_ref": -37.1755995771382, - "enthalpy_of_reaction_abs_error": 0.9283528021769598 - }, - "006021": { - "activation_energy_pred": 93.76229653149494, - "activation_energy_ref": 94.86794972370262, - "activation_energy_abs_error": 1.1056531922076829, - "enthalpy_of_reaction_pred": 47.99026153681916, - "enthalpy_of_reaction_ref": 47.02542291104328, - "enthalpy_of_reaction_abs_error": 0.964838625775883 - }, - "008987": { - "activation_energy_pred": 123.95044556487119, - "activation_energy_ref": 125.84004050333169, - "activation_energy_abs_error": 1.8895949384605046, - "enthalpy_of_reaction_pred": 110.41588564764243, - "enthalpy_of_reaction_ref": 62.09099505099584, - "enthalpy_of_reaction_abs_error": 48.32489059664658 - }, - "010144": { - "activation_energy_pred": 94.56175888932194, - "activation_energy_ref": 99.68402577494271, - "activation_energy_abs_error": 5.122266885620775, - "enthalpy_of_reaction_pred": 12.183355932153063, - "enthalpy_of_reaction_ref": 13.55381960576051, - "enthalpy_of_reaction_abs_error": 1.3704636736074463 - }, - "003761": { - "activation_energy_pred": 77.06366728252033, - "activation_energy_ref": 80.00162112162798, - "activation_energy_abs_error": 2.9379538391076494, - "enthalpy_of_reaction_pred": 31.696993483405095, - "enthalpy_of_reaction_ref": 33.31034849930438, - "enthalpy_of_reaction_abs_error": 1.6133550158992875 - }, - "008389": { - "activation_energy_pred": 81.96178172843065, - "activation_energy_ref": 85.2423808228632, - "activation_energy_abs_error": 3.280599094432546, - "enthalpy_of_reaction_pred": 65.91623440559488, - "enthalpy_of_reaction_ref": 70.32478256509057, - "enthalpy_of_reaction_abs_error": 4.408548159495695 - }, - "006213": { - "activation_energy_pred": 58.597212819731794, - "activation_energy_ref": 60.23491465233383, - "activation_energy_abs_error": 1.6377018326020334, - "enthalpy_of_reaction_pred": 29.09592581211473, - "enthalpy_of_reaction_ref": 29.64348754644743, - "enthalpy_of_reaction_abs_error": 0.547561734332703 - }, - "010376": { - "activation_energy_pred": 89.65238441020483, - "activation_energy_ref": 93.88020378851797, - "activation_energy_abs_error": 4.227819378313143, - "enthalpy_of_reaction_pred": 75.17198170343181, - "enthalpy_of_reaction_ref": 67.65025049995165, - "enthalpy_of_reaction_abs_error": 7.521731203480158 - }, - "004544": { - "activation_energy_pred": 82.70494392025284, - "activation_energy_ref": 85.14875672655762, - "activation_energy_abs_error": 2.443812806304777, - "enthalpy_of_reaction_pred": 50.140927879780065, - "enthalpy_of_reaction_ref": 52.13712211602251, - "enthalpy_of_reaction_abs_error": 1.9961942362424452 - }, - "005496": { - "activation_energy_pred": 82.28832269151462, - "activation_energy_ref": 81.72213500598446, - "activation_energy_abs_error": 0.5661876855301671, - "enthalpy_of_reaction_pred": 81.28617973590735, - "enthalpy_of_reaction_ref": 79.64093295621569, - "enthalpy_of_reaction_abs_error": 1.6452467796916608 - }, - "001036": { - "activation_energy_pred": 79.3494540239335, - "activation_energy_ref": 80.13294554653112, - "activation_energy_abs_error": 0.7834915225976147, - "enthalpy_of_reaction_pred": 41.932363670377526, - "enthalpy_of_reaction_ref": 38.26718652935233, - "enthalpy_of_reaction_abs_error": 3.6651771410251968 - }, - "003305": { - "activation_energy_pred": 71.88405200638226, - "activation_energy_ref": 73.99053113194532, - "activation_energy_abs_error": 2.1064791255630553, - "enthalpy_of_reaction_pred": 9.593548294098582, - "enthalpy_of_reaction_ref": 10.777125488006277, - "enthalpy_of_reaction_abs_error": 1.183577193907695 - }, - "010712": { - "activation_energy_pred": 59.83581647273968, - "activation_energy_ref": 61.11138075974304, - "activation_energy_abs_error": 1.2755642870033626, - "enthalpy_of_reaction_pred": 41.99992386964732, - "enthalpy_of_reaction_ref": 42.628383865987416, - "enthalpy_of_reaction_abs_error": 0.6284599963400979 - }, - "006677": { - "activation_energy_pred": 53.64279820775846, - "activation_energy_ref": 56.42383533588145, - "activation_energy_abs_error": 2.781037128122989, - "enthalpy_of_reaction_pred": 37.42835038676276, - "enthalpy_of_reaction_ref": 37.61679224783438, - "enthalpy_of_reaction_abs_error": 0.18844186107162386 - }, - "004120": { - "activation_energy_pred": 83.57196647734963, - "activation_energy_ref": 85.10570844871108, - "activation_energy_abs_error": 1.5337419713614509, - "enthalpy_of_reaction_pred": 61.65994185258751, - "enthalpy_of_reaction_ref": 62.59595328682917, - "enthalpy_of_reaction_abs_error": 0.9360114342416637 - }, - "001452": { - "activation_energy_pred": 95.77784247591626, - "activation_energy_ref": 98.30952668876853, - "activation_energy_abs_error": 2.5316842128522694, - "enthalpy_of_reaction_pred": -6.238058397779241, - "enthalpy_of_reaction_ref": -6.578660742030479, - "enthalpy_of_reaction_abs_error": 0.3406023442512378 - }, - "000580": { - "activation_energy_pred": 102.61268263377133, - "activation_energy_ref": 105.48057593088015, - "activation_energy_abs_error": 2.8678932971088216, - "enthalpy_of_reaction_pred": 75.68994323100196, - "enthalpy_of_reaction_ref": 79.59953132588998, - "enthalpy_of_reaction_abs_error": 3.909588094888022 - }, - "004312": { - "activation_energy_pred": 69.0352636045136, - "activation_energy_ref": 66.22135330972378, - "activation_energy_abs_error": 2.813910294789821, - "enthalpy_of_reaction_pred": 12.903998057561694, - "enthalpy_of_reaction_ref": 13.037506649212446, - "enthalpy_of_reaction_abs_error": 0.13350859165075235 - }, - "001660": { - "activation_energy_pred": 78.41487126759603, - "activation_energy_ref": 84.05120015147259, - "activation_energy_abs_error": 5.636328883876558, - "enthalpy_of_reaction_pred": 18.30881399786449, - "enthalpy_of_reaction_ref": 17.347068931470858, - "enthalpy_of_reaction_abs_error": 0.9617450663936324 - }, - "003137": { - "activation_energy_pred": 99.67381396624842, - "activation_energy_ref": 101.03377017809544, - "activation_energy_abs_error": 1.3599562118470203, - "enthalpy_of_reaction_pred": 66.43419593322324, - "enthalpy_of_reaction_ref": 62.546109018847346, - "enthalpy_of_reaction_abs_error": 3.88808691437589 - }, - "007597": { - "activation_energy_pred": 104.87594930880005, - "activation_energy_ref": 103.4158055925509, - "activation_energy_abs_error": 1.4601437162491493, - "enthalpy_of_reaction_pred": 11.530274006043328, - "enthalpy_of_reaction_ref": 12.43146498670103, - "enthalpy_of_reaction_abs_error": 0.9011909806577023 - }, - "010520": { - "activation_energy_pred": 72.24437306905747, - "activation_energy_ref": 73.12028345486033, - "activation_energy_abs_error": 0.8759103858028539, - "enthalpy_of_reaction_pred": 16.664849149354268, - "enthalpy_of_reaction_ref": 16.62227869819617, - "enthalpy_of_reaction_abs_error": 0.042570451158098876 - }, - "006445": { - "activation_energy_pred": 74.38377937878249, - "activation_energy_ref": 77.66125766845653, - "activation_energy_abs_error": 3.277478289674036, - "enthalpy_of_reaction_pred": 12.701317459781421, - "enthalpy_of_reaction_ref": 13.32750192162348, - "enthalpy_of_reaction_abs_error": 0.6261844618420582 - }, - "008719": { - "activation_energy_pred": 55.06156239210395, - "activation_energy_ref": 57.901584450679366, - "activation_energy_abs_error": 2.840022058575414, - "enthalpy_of_reaction_pred": 41.07660114651662, - "enthalpy_of_reaction_ref": 43.51587173776352, - "enthalpy_of_reaction_abs_error": 2.4392705912468955 - }, - "002223": { - "activation_energy_pred": 77.78430940787075, - "activation_energy_ref": 92.04392551732599, - "activation_energy_abs_error": 14.259616109455237, - "enthalpy_of_reaction_pred": -15.966727090388304, - "enthalpy_of_reaction_ref": -14.045243466767715, - "enthalpy_of_reaction_abs_error": 1.9214836236205883 - }, - "007751": { - "activation_energy_pred": 106.76763488791767, - "activation_energy_ref": 108.63396183864097, - "activation_energy_abs_error": 1.8663269507233053, - "enthalpy_of_reaction_pred": 33.46481869718991, - "enthalpy_of_reaction_ref": 30.522571184061235, - "enthalpy_of_reaction_abs_error": 2.9422475131286774 - }, - "006683": { - "activation_energy_pred": 103.43466505804099, - "activation_energy_ref": 105.76306769633084, - "activation_energy_abs_error": 2.3284026382898446, - "enthalpy_of_reaction_pred": 0.87828259030357, - "enthalpy_of_reaction_ref": 1.4410435141762719, - "enthalpy_of_reaction_abs_error": 0.5627609238727018 - }, - "011634": { - "activation_energy_pred": 74.29369911309914, - "activation_energy_ref": 74.25912764185341, - "activation_energy_abs_error": 0.03457147124572657, - "enthalpy_of_reaction_pred": 71.43365067799459, - "enthalpy_of_reaction_ref": 70.51581018444267, - "enthalpy_of_reaction_abs_error": 0.9178404935519211 - }, - "005006": { - "activation_energy_pred": 78.75267226388678, - "activation_energy_ref": 81.82503293902846, - "activation_energy_abs_error": 3.072360675141681, - "enthalpy_of_reaction_pred": 38.847114571137354, - "enthalpy_of_reaction_ref": 44.02089749358129, - "enthalpy_of_reaction_abs_error": 5.173782922443934 - }, - "000574": { - "activation_energy_pred": 129.11880080783158, - "activation_energy_ref": 126.50209987183916, - "activation_energy_abs_error": 2.6167009359924123, - "enthalpy_of_reaction_pred": 72.0416924713063, - "enthalpy_of_reaction_ref": 68.43207029817859, - "enthalpy_of_reaction_abs_error": 3.6096221731277183 - }, - "005234": { - "activation_energy_pred": 155.2082977530954, - "activation_energy_ref": 158.43327069998486, - "activation_energy_abs_error": 3.2249729468894657, - "enthalpy_of_reaction_pred": 92.32101228073589, - "enthalpy_of_reaction_ref": 89.11975801890367, - "enthalpy_of_reaction_abs_error": 3.2012542618322186 - }, - "001694": { - "activation_energy_pred": 74.29369911312824, - "activation_energy_ref": 68.64826857665321, - "activation_energy_abs_error": 5.645430536475033, - "enthalpy_of_reaction_pred": 48.125381935358746, - "enthalpy_of_reaction_ref": 40.17331965462654, - "enthalpy_of_reaction_abs_error": 7.952062280732207 - }, - "000746": { - "activation_energy_pred": 95.33870118076447, - "activation_energy_ref": 97.94737705381704, - "activation_energy_abs_error": 2.6086758730525617, - "enthalpy_of_reaction_pred": 55.46692358763539, - "enthalpy_of_reaction_ref": 56.734367110126186, - "enthalpy_of_reaction_abs_error": 1.2674435224907938 - }, - "002011": { - "activation_energy_pred": 90.15908590462641, - "activation_energy_ref": 92.94891663562157, - "activation_energy_abs_error": 2.7898307309951633, - "enthalpy_of_reaction_pred": 1.9930258780077565, - "enthalpy_of_reaction_ref": 2.5112502153788228, - "enthalpy_of_reaction_abs_error": 0.5182243373710662 - }, - "007563": { - "activation_energy_pred": 80.9483787396457, - "activation_energy_ref": 81.01285021752119, - "activation_energy_abs_error": 0.06447147787548602, - "enthalpy_of_reaction_pred": 60.9280396940012, - "enthalpy_of_reaction_ref": 59.00156747928122, - "enthalpy_of_reaction_abs_error": 1.926472214719979 - }, - "011406": { - "activation_energy_pred": 115.03249926332501, - "activation_energy_ref": 119.37151344312588, - "activation_energy_abs_error": 4.33901417980087, - "enthalpy_of_reaction_pred": 33.55489896287327, - "enthalpy_of_reaction_ref": 35.168360936804675, - "enthalpy_of_reaction_abs_error": 1.6134619739314076 - }, - "004782": { - "activation_energy_pred": 111.99229029688286, - "activation_energy_ref": 115.4620942340407, - "activation_energy_abs_error": 3.469803937157849, - "enthalpy_of_reaction_pred": 28.21764322181116, - "enthalpy_of_reaction_ref": 30.14396147421212, - "enthalpy_of_reaction_abs_error": 1.9263182524009608 - }, - "005650": { - "activation_energy_pred": 87.28777743631508, - "activation_energy_ref": 90.28871632166556, - "activation_energy_abs_error": 3.000938885350479, - "enthalpy_of_reaction_pred": 55.26424298985512, - "enthalpy_of_reaction_ref": 55.61120915345964, - "enthalpy_of_reaction_abs_error": 0.34696616360452026 - }, - "000322": { - "activation_energy_pred": 84.3263887023204, - "activation_energy_ref": 88.40329866381944, - "activation_energy_abs_error": 4.076909961499041, - "enthalpy_of_reaction_pred": 45.33289369949489, - "enthalpy_of_reaction_ref": 54.97926446553902, - "enthalpy_of_reaction_abs_error": 9.646370766044129 - }, - "002475": { - "activation_energy_pred": 54.79132159508299, - "activation_energy_ref": 57.91255394334439, - "activation_energy_abs_error": 3.121232348261401, - "enthalpy_of_reaction_pred": 16.14688762172591, - "enthalpy_of_reaction_ref": 19.399990950070787, - "enthalpy_of_reaction_abs_error": 3.253103328344878 - }, - "011062": { - "activation_energy_pred": 64.65511068617343, - "activation_energy_ref": 65.11359907855513, - "activation_energy_abs_error": 0.45848839238169603, - "enthalpy_of_reaction_pred": 61.11946025854559, - "enthalpy_of_reaction_ref": 60.983519622299355, - "enthalpy_of_reaction_abs_error": 0.13594063624623232 - }, - "007107": { - "activation_energy_pred": 98.75049124308862, - "activation_energy_ref": 100.12276331489556, - "activation_energy_abs_error": 1.3722720718069468, - "enthalpy_of_reaction_pred": 76.54570575492107, - "enthalpy_of_reaction_ref": 73.73577151919017, - "enthalpy_of_reaction_abs_error": 2.809934235730907 - }, - "008973": { - "activation_energy_pred": 176.8951217136928, - "activation_energy_ref": 179.85677242619568, - "activation_energy_abs_error": 2.9616507125028875, - "enthalpy_of_reaction_pred": 172.54874889500206, - "enthalpy_of_reaction_ref": 164.29420213328558, - "enthalpy_of_reaction_abs_error": 8.254546761716483 - }, - "002647": { - "activation_energy_pred": 91.78053068672307, - "activation_energy_ref": 94.10481433317182, - "activation_energy_abs_error": 2.324283646448748, - "enthalpy_of_reaction_pred": -13.827320780663285, - "enthalpy_of_reaction_ref": -11.940933820675127, - "enthalpy_of_reaction_abs_error": 1.8863869599881582 - }, - "003795": { - "activation_energy_pred": 90.38428656879114, - "activation_energy_ref": 92.36715783187537, - "activation_energy_abs_error": 1.9828712630842347, - "enthalpy_of_reaction_pred": 49.49910598684801, - "enthalpy_of_reaction_ref": 48.20825394176063, - "enthalpy_of_reaction_abs_error": 1.2908520450873766 - }, - "011250": { - "activation_energy_pred": 65.3532327451394, - "activation_energy_ref": 66.12642964132829, - "activation_energy_abs_error": 0.7731968961888924, - "enthalpy_of_reaction_pred": 39.1849155673699, - "enthalpy_of_reaction_ref": 37.62147635486326, - "enthalpy_of_reaction_abs_error": 1.563439212506637 - }, - "010382": { - "activation_energy_pred": 117.08182530739577, - "activation_energy_ref": 120.81336286771693, - "activation_energy_abs_error": 3.731537560321158, - "enthalpy_of_reaction_pred": 53.89051893836586, - "enthalpy_of_reaction_ref": 53.55536789805046, - "enthalpy_of_reaction_abs_error": 0.3351510403153952 - }, - "007335": { - "activation_energy_pred": 54.13823966894415, - "activation_energy_ref": 55.93862632851233, - "activation_energy_abs_error": 1.8003866595681757, - "enthalpy_of_reaction_pred": 7.2514613865932915, - "enthalpy_of_reaction_ref": 8.944445293251192, - "enthalpy_of_reaction_abs_error": 1.6929839066579007 - }, - "005462": { - "activation_energy_pred": 69.92480622802395, - "activation_energy_ref": 73.39570187107893, - "activation_energy_abs_error": 3.4708956430549733, - "enthalpy_of_reaction_pred": 9.976389423187356, - "enthalpy_of_reaction_ref": 11.829193338257028, - "enthalpy_of_reaction_abs_error": 1.8528039150696713 - }, - "000110": { - "activation_energy_pred": 48.04656170288217, - "activation_energy_ref": 55.92504564343835, - "activation_energy_abs_error": 7.87848394055618, - "enthalpy_of_reaction_pred": -42.6867858953774, - "enthalpy_of_reaction_ref": -41.78490724822041, - "enthalpy_of_reaction_abs_error": 0.9018786471569911 - }, - "003108": { - "activation_energy_pred": 70.76930871867808, - "activation_energy_ref": 73.62861392647028, - "activation_energy_abs_error": 2.859305207792204, - "enthalpy_of_reaction_pred": 23.420869074761868, - "enthalpy_of_reaction_ref": 28.991099228151143, - "enthalpy_of_reaction_abs_error": 5.570230153389275 - }, - "009432": { - "activation_energy_pred": 114.58209793496644, - "activation_energy_ref": 115.3852952348534, - "activation_energy_abs_error": 0.8031972998869605, - "enthalpy_of_reaction_pred": 34.92862301436253, - "enthalpy_of_reaction_ref": 36.69085122446995, - "enthalpy_of_reaction_abs_error": 1.7622282101074234 - }, - "003934": { - "activation_energy_pred": 53.6202781413449, - "activation_energy_ref": 56.57191100009368, - "activation_energy_abs_error": 2.9516328587487806, - "enthalpy_of_reaction_pred": 18.151173532940447, - "enthalpy_of_reaction_ref": 19.08496777692926, - "enthalpy_of_reaction_abs_error": 0.9337942439888138 - }, - "004923": { - "activation_energy_pred": 103.74994598788908, - "activation_energy_ref": 107.01566717305104, - "activation_energy_abs_error": 3.265721185161965, - "enthalpy_of_reaction_pred": 46.88677828235086, - "enthalpy_of_reaction_ref": 45.73347890545847, - "enthalpy_of_reaction_abs_error": 1.1532993768923916 - }, - "009600": { - "activation_energy_pred": 79.94623578400933, - "activation_energy_ref": 85.81928966889973, - "activation_energy_abs_error": 5.873053884890396, - "enthalpy_of_reaction_pred": 27.879842225520406, - "enthalpy_of_reaction_ref": 32.035941625828855, - "enthalpy_of_reaction_abs_error": 4.156099400308449 - }, - "006648": { - "activation_energy_pred": 60.849219461524626, - "activation_energy_ref": 66.36385016390705, - "activation_energy_abs_error": 5.514630702382419, - "enthalpy_of_reaction_pred": 45.53557429727516, - "enthalpy_of_reaction_ref": 47.67813069440308, - "enthalpy_of_reaction_abs_error": 2.142556397127919 - }, - "001835": { - "activation_energy_pred": 65.21811234662891, - "activation_energy_ref": 66.8786937443947, - "activation_energy_abs_error": 1.6605813977657817, - "enthalpy_of_reaction_pred": 61.26584069026285, - "enthalpy_of_reaction_ref": 62.26375486626057, - "enthalpy_of_reaction_abs_error": 0.997914175997721 - }, - "001009": { - "activation_energy_pred": 47.111978946544696, - "activation_energy_ref": 46.74197864902089, - "activation_energy_abs_error": 0.37000029752380215, - "enthalpy_of_reaction_pred": -16.349568219477078, - "enthalpy_of_reaction_ref": -17.567157015495468, - "enthalpy_of_reaction_abs_error": 1.21758879601839 - }, - "009264": { - "activation_energy_pred": 65.36449277834618, - "activation_energy_ref": 67.35976846845006, - "activation_energy_abs_error": 1.995275690103881, - "enthalpy_of_reaction_pred": 55.0277822924545, - "enthalpy_of_reaction_ref": 56.507596238632686, - "enthalpy_of_reaction_abs_error": 1.479813946178183 - }, - "010349": { - "activation_energy_pred": 87.73817876467365, - "activation_energy_ref": 89.14962960229605, - "activation_energy_abs_error": 1.4114508376223966, - "enthalpy_of_reaction_pred": 54.99400219283416, - "enthalpy_of_reaction_ref": 57.09370813827263, - "enthalpy_of_reaction_abs_error": 2.0997059454384726 - }, - "009056": { - "activation_energy_pred": 43.666408784571104, - "activation_energy_ref": 47.9959334206651, - "activation_energy_abs_error": 4.329524636093993, - "enthalpy_of_reaction_pred": 14.480402706802124, - "enthalpy_of_reaction_ref": 16.88071463786764, - "enthalpy_of_reaction_abs_error": 2.4003119310655165 - }, - "011895": { - "activation_energy_pred": 91.47650979005266, - "activation_energy_ref": 92.06358162336983, - "activation_energy_abs_error": 0.5870718333171681, - "enthalpy_of_reaction_pred": 87.78321889750077, - "enthalpy_of_reaction_ref": 88.65251259907382, - "enthalpy_of_reaction_abs_error": 0.8692937015730422 - }, - "006822": { - "activation_energy_pred": 84.47276913406677, - "activation_energy_ref": 86.11474979564082, - "activation_energy_abs_error": 1.6419806615740526, - "enthalpy_of_reaction_pred": 76.50066562206484, - "enthalpy_of_reaction_ref": 76.96604088891763, - "enthalpy_of_reaction_abs_error": 0.4653752668527886 - }, - "010947": { - "activation_energy_pred": 79.00039299449418, - "activation_energy_ref": 78.99654613644816, - "activation_energy_abs_error": 0.003846858046017587, - "enthalpy_of_reaction_pred": 76.8384666183556, - "enthalpy_of_reaction_ref": 70.63538079260616, - "enthalpy_of_reaction_abs_error": 6.20308582574944 - }, - "008184": { - "activation_energy_pred": 58.1017713585461, - "activation_energy_ref": 59.056791260285536, - "activation_energy_abs_error": 0.9550199017394334, - "enthalpy_of_reaction_pred": 6.01285773361451, - "enthalpy_of_reaction_ref": 8.05135489164968, - "enthalpy_of_reaction_abs_error": 2.0384971580351703 - }, - "004749": { - "activation_energy_pred": 47.02189868086134, - "activation_energy_ref": 48.206154922547285, - "activation_energy_abs_error": 1.1842562416859437, - "enthalpy_of_reaction_pred": 16.890049813519, - "enthalpy_of_reaction_ref": 17.442585408018203, - "enthalpy_of_reaction_abs_error": 0.5525355944992043 - }, - "000913": { - "activation_energy_pred": 93.32315523634315, - "activation_energy_ref": 94.22969994635787, - "activation_energy_abs_error": 0.9065447100147139, - "enthalpy_of_reaction_pred": 39.63531689575757, - "enthalpy_of_reaction_ref": 38.65395078723668, - "enthalpy_of_reaction_abs_error": 0.9813661085208878 - }, - "002678": { - "activation_energy_pred": 77.66044904259616, - "activation_energy_ref": 78.8518101402442, - "activation_energy_abs_error": 1.1913610976480413, - "enthalpy_of_reaction_pred": 24.31041169827222, - "enthalpy_of_reaction_ref": 24.412723317742348, - "enthalpy_of_reaction_abs_error": 0.10231161947012879 - }, - "009290": { - "activation_energy_pred": 63.79934816228342, - "activation_energy_ref": 59.52528078033356, - "activation_energy_abs_error": 4.2740673819498625, - "enthalpy_of_reaction_pred": 31.843373915093252, - "enthalpy_of_reaction_ref": 27.342544488084968, - "enthalpy_of_reaction_abs_error": 4.500829427008284 - }, - "008342": { - "activation_energy_pred": 48.10286186894518, - "activation_energy_ref": 45.688979261001805, - "activation_energy_abs_error": 2.4138826079433784, - "enthalpy_of_reaction_pred": 13.91740104634664, - "enthalpy_of_reaction_ref": 11.291506091976771, - "enthalpy_of_reaction_abs_error": 2.625894954369869 - }, - "011861": { - "activation_energy_pred": 81.59020063254866, - "activation_energy_ref": 84.20693864731584, - "activation_energy_abs_error": 2.6167380147671793, - "enthalpy_of_reaction_pred": 36.93290892557707, - "enthalpy_of_reaction_ref": 31.71890063333558, - "enthalpy_of_reaction_abs_error": 5.214008292241488 - }, - "007904": { - "activation_energy_pred": 71.68137140860199, - "activation_energy_ref": 76.44333185398136, - "activation_energy_abs_error": 4.761960445379373, - "enthalpy_of_reaction_pred": -23.038027945673093, - "enthalpy_of_reaction_ref": -22.584936065162765, - "enthalpy_of_reaction_abs_error": 0.45309188051032834 - }, - "003598": { - "activation_energy_pred": 108.07379874013714, - "activation_energy_ref": 108.69338095959392, - "activation_energy_abs_error": 0.6195822194567882, - "enthalpy_of_reaction_pred": 79.9011956511822, - "enthalpy_of_reaction_ref": 77.63050230080262, - "enthalpy_of_reaction_abs_error": 2.270693350379588 - }, - "008170": { - "activation_energy_pred": 60.64653886377346, - "activation_energy_ref": 63.70297621851205, - "activation_energy_abs_error": 3.0564373547385912, - "enthalpy_of_reaction_pred": 39.52271656363155, - "enthalpy_of_reaction_ref": 38.966595511330524, - "enthalpy_of_reaction_abs_error": 0.5561210523010232 - }, - "007138": { - "activation_energy_pred": 121.09039712976664, - "activation_energy_ref": 125.9540697010234, - "activation_energy_abs_error": 4.863672571256757, - "enthalpy_of_reaction_pred": 67.76287985185627, - "enthalpy_of_reaction_ref": 60.90033138461877, - "enthalpy_of_reaction_abs_error": 6.862548467237502 - }, - "008514": { - "activation_energy_pred": 79.2931538578996, - "activation_energy_ref": 81.03395825496409, - "activation_energy_abs_error": 1.740804397064494, - "enthalpy_of_reaction_pred": 44.432091042777756, - "enthalpy_of_reaction_ref": 49.37492911412846, - "enthalpy_of_reaction_abs_error": 4.942838071350707 - }, - "002812": { - "activation_energy_pred": 93.71725639863871, - "activation_energy_ref": 98.23481572724995, - "activation_energy_abs_error": 4.517559328611242, - "enthalpy_of_reaction_pred": 0.8670225570967887, - "enthalpy_of_reaction_ref": 0.3411148906161543, - "enthalpy_of_reaction_abs_error": 0.5259076664806344 - }, - "011439": { - "activation_energy_pred": 61.29962078988319, - "activation_energy_ref": 62.928030535404105, - "activation_energy_abs_error": 1.628409745520912, - "enthalpy_of_reaction_pred": -21.123822300112806, - "enthalpy_of_reaction_ref": -22.355392354889773, - "enthalpy_of_reaction_abs_error": 1.2315700547769666 - }, - "000779": { - "activation_energy_pred": 90.21538607066032, - "activation_energy_ref": 90.87952042312827, - "activation_energy_abs_error": 0.6641343524679542, - "enthalpy_of_reaction_pred": 16.034287289628992, - "enthalpy_of_reaction_ref": 11.816931489796843, - "enthalpy_of_reaction_abs_error": 4.2173557998321485 - }, - "005039": { - "activation_energy_pred": 99.82019439796568, - "activation_energy_ref": 97.29087001449079, - "activation_energy_abs_error": 2.5293243834748864, - "enthalpy_of_reaction_pred": 11.113652777305106, - "enthalpy_of_reaction_ref": 10.587704794830643, - "enthalpy_of_reaction_abs_error": 0.5259479824744631 - }, - "001499": { - "activation_energy_pred": 72.82989479595562, - "activation_energy_ref": 73.93991904339055, - "activation_energy_abs_error": 1.1100242474349216, - "enthalpy_of_reaction_pred": 24.276631598651875, - "enthalpy_of_reaction_ref": 24.939506081253057, - "enthalpy_of_reaction_abs_error": 0.6628744826011825 - }, - "005805": { - "activation_energy_pred": 109.39122262559249, - "activation_energy_ref": 113.24411507867626, - "activation_energy_abs_error": 3.8528924530837685, - "enthalpy_of_reaction_pred": 76.43310542279505, - "enthalpy_of_reaction_ref": 79.84213928083773, - "enthalpy_of_reaction_abs_error": 3.409033858042676 - }, - "008726": { - "activation_energy_pred": 109.89792412001407, - "activation_energy_ref": 111.12650229493738, - "activation_energy_abs_error": 1.2285781749233138, - "enthalpy_of_reaction_pred": 28.57796428448637, - "enthalpy_of_reaction_ref": 28.77153944427846, - "enthalpy_of_reaction_abs_error": 0.19357515979208983 - }, - "004116": { - "activation_energy_pred": 97.73708825427457, - "activation_energy_ref": 99.28819387999829, - "activation_energy_abs_error": 1.5511056257237215, - "enthalpy_of_reaction_pred": 77.08618734893389, - "enthalpy_of_reaction_ref": 76.85664321298827, - "enthalpy_of_reaction_abs_error": 0.2295441359456163 - }, - "001464": { - "activation_energy_pred": 107.78103787673172, - "activation_energy_ref": 109.1346393932181, - "activation_energy_abs_error": 1.3536015164863784, - "enthalpy_of_reaction_pred": 39.6127968293149, - "enthalpy_of_reaction_ref": 37.331008128559915, - "enthalpy_of_reaction_abs_error": 2.281788700754987 - }, - "009609": { - "activation_energy_pred": 80.37411704598344, - "activation_energy_ref": 86.28257857883, - "activation_energy_abs_error": 5.908461532846559, - "enthalpy_of_reaction_pred": 41.95488373682019, - "enthalpy_of_reaction_ref": 42.51494659803575, - "enthalpy_of_reaction_abs_error": 0.560062861215556 - }, - "003333": { - "activation_energy_pred": 25.60531551731401, - "activation_energy_ref": 49.785348721256014, - "activation_energy_abs_error": 24.180033203942003, - "enthalpy_of_reaction_pred": -44.56721144128824, - "enthalpy_of_reaction_ref": -43.435476293670945, - "enthalpy_of_reaction_abs_error": 1.1317351476172917 - }, - "006641": { - "activation_energy_pred": 71.83901187352603, - "activation_energy_ref": 72.3720017777814, - "activation_energy_abs_error": 0.5329899042553734, - "enthalpy_of_reaction_pred": 18.669135060539702, - "enthalpy_of_reaction_ref": 17.27820717380382, - "enthalpy_of_reaction_abs_error": 1.3909278867358807 - }, - "010724": { - "activation_energy_pred": 95.9354829408403, - "activation_energy_ref": 97.32997684273869, - "activation_energy_abs_error": 1.394493901898386, - "enthalpy_of_reaction_pred": 92.85023384157103, - "enthalpy_of_reaction_ref": 91.80152520525735, - "enthalpy_of_reaction_abs_error": 1.0487086363136768 - }, - "007793": { - "activation_energy_pred": 72.01917240489274, - "activation_energy_ref": 74.09002652048366, - "activation_energy_abs_error": 2.070854115590919, - "enthalpy_of_reaction_pred": 50.37738857715158, - "enthalpy_of_reaction_ref": 50.70387973650941, - "enthalpy_of_reaction_abs_error": 0.326491159357829 - }, - "003101": { - "activation_energy_pred": 101.74566007670364, - "activation_energy_ref": 107.03184173119371, - "activation_energy_abs_error": 5.286181654490065, - "enthalpy_of_reaction_pred": 59.08139424773981, - "enthalpy_of_reaction_ref": 56.61262914707186, - "enthalpy_of_reaction_abs_error": 2.4687651006679516 - }, - "006473": { - "activation_energy_pred": 98.14244944980601, - "activation_energy_ref": 99.77669091135613, - "activation_energy_abs_error": 1.6342414615501184, - "enthalpy_of_reaction_pred": 70.42024768920965, - "enthalpy_of_reaction_ref": 70.62326854240382, - "enthalpy_of_reaction_abs_error": 0.2030208531941753 - }, - "010516": { - "activation_energy_pred": 97.73708825427457, - "activation_energy_ref": 101.17553372471593, - "activation_energy_abs_error": 3.4384454704413656, - "enthalpy_of_reaction_pred": -8.51258510601474, - "enthalpy_of_reaction_ref": -9.11715151919634, - "enthalpy_of_reaction_abs_error": 0.6045664131816011 - }, - "004324": { - "activation_energy_pred": 74.0684984489344, - "activation_energy_ref": 76.5974941715831, - "activation_energy_abs_error": 2.5289957226486877, - "enthalpy_of_reaction_pred": 67.51515912127797, - "enthalpy_of_reaction_ref": 70.5327856328804, - "enthalpy_of_reaction_abs_error": 3.0176265116024297 - }, - "000784": { - "activation_energy_pred": 64.81275115112658, - "activation_energy_ref": 67.56577285588719, - "activation_energy_abs_error": 2.753021704760613, - "enthalpy_of_reaction_pred": 43.82404924949515, - "enthalpy_of_reaction_ref": 44.16701099846978, - "enthalpy_of_reaction_abs_error": 0.3429617489746306 - }, - "001656": { - "activation_energy_pred": 77.67170907580294, - "activation_energy_ref": 71.35419374733465, - "activation_energy_abs_error": 6.317515328468289, - "enthalpy_of_reaction_pred": 5.539936338842381, - "enthalpy_of_reaction_ref": 2.935106807970442, - "enthalpy_of_reaction_abs_error": 2.604829530871939 - }, - "003565": { - "activation_energy_pred": 80.77947824148578, - "activation_energy_ref": 81.37327106384328, - "activation_energy_abs_error": 0.5937928223575, - "enthalpy_of_reaction_pred": -5.855217268690467, - "enthalpy_of_reaction_ref": -6.406230306514772, - "enthalpy_of_reaction_abs_error": 0.5510130378243048 - }, - "010172": { - "activation_energy_pred": 91.34138939154218, - "activation_energy_ref": 89.78613728788332, - "activation_energy_abs_error": 1.5552521036588587, - "enthalpy_of_reaction_pred": 74.38377937875339, - "enthalpy_of_reaction_ref": 78.36081304843538, - "enthalpy_of_reaction_abs_error": 3.977033669681987 - }, - "009863": { - "activation_energy_pred": 106.65503455582075, - "activation_energy_ref": 109.2335636226635, - "activation_energy_abs_error": 2.578529066842748, - "enthalpy_of_reaction_pred": 46.526457219646545, - "enthalpy_of_reaction_ref": 47.13087625082699, - "enthalpy_of_reaction_abs_error": 0.6044190311804414 - }, - "006017": { - "activation_energy_pred": 85.32853165792767, - "activation_energy_ref": 86.65692084789043, - "activation_energy_abs_error": 1.3283891899627633, - "enthalpy_of_reaction_pred": 28.206383188575273, - "enthalpy_of_reaction_ref": 27.07744195079431, - "enthalpy_of_reaction_abs_error": 1.128941237780964 - }, - "005692": { - "activation_energy_pred": 85.26097145868698, - "activation_energy_ref": 88.91749390153564, - "activation_energy_abs_error": 3.6565224428486545, - "enthalpy_of_reaction_pred": 20.211759610188892, - "enthalpy_of_reaction_ref": 19.453773279150482, - "enthalpy_of_reaction_abs_error": 0.7579863310384098 - }, - "004740": { - "activation_energy_pred": 127.62121639100951, - "activation_energy_ref": 131.3640792433871, - "activation_energy_abs_error": 3.742862852377584, - "enthalpy_of_reaction_pred": 91.18374892661814, - "enthalpy_of_reaction_ref": 93.52362932404503, - "enthalpy_of_reaction_abs_error": 2.339880397426896 - }, - "001232": { - "activation_energy_pred": 97.714568187861, - "activation_energy_ref": 98.41598046681611, - "activation_energy_abs_error": 0.7014122789551038, - "enthalpy_of_reaction_pred": 50.084627713717055, - "enthalpy_of_reaction_ref": 53.93013329678797, - "enthalpy_of_reaction_abs_error": 3.845505583070917 - }, - "004572": { - "activation_energy_pred": 64.8577912839537, - "activation_energy_ref": 66.0450505761255, - "activation_energy_abs_error": 1.1872592921718024, - "enthalpy_of_reaction_pred": 63.56288746491191, - "enthalpy_of_reaction_ref": 62.65886456059525, - "enthalpy_of_reaction_abs_error": 0.9040229043166619 - }, - "001000": { - "activation_energy_pred": 74.66528020898113, - "activation_energy_ref": 76.60820807973505, - "activation_energy_abs_error": 1.9429278707539197, - "enthalpy_of_reaction_pred": 33.73505949421087, - "enthalpy_of_reaction_ref": 36.563910643337294, - "enthalpy_of_reaction_abs_error": 2.8288511491264217 - }, - "003757": { - "activation_energy_pred": 62.999885804456426, - "activation_energy_ref": 64.86718440023833, - "activation_energy_abs_error": 1.8672985957819037, - "enthalpy_of_reaction_pred": 38.013872113631805, - "enthalpy_of_reaction_ref": 36.32166363179567, - "enthalpy_of_reaction_abs_error": 1.6922084818361327 - }, - "002685": { - "activation_energy_pred": 101.81322027594433, - "activation_energy_ref": 104.20852303362335, - "activation_energy_abs_error": 2.395302757679019, - "enthalpy_of_reaction_pred": 71.83901187355514, - "enthalpy_of_reaction_ref": 48.795765187358484, - "enthalpy_of_reaction_abs_error": 23.043246686196653 - }, - "010340": { - "activation_energy_pred": 98.32260998114361, - "activation_energy_ref": 100.19201833271654, - "activation_energy_abs_error": 1.869408351572929, - "enthalpy_of_reaction_pred": 66.43419593319413, - "enthalpy_of_reaction_ref": 56.18049131229054, - "enthalpy_of_reaction_abs_error": 10.25370462090359 - }, - "006225": { - "activation_energy_pred": 54.52108079806203, - "activation_energy_ref": 54.25961328367703, - "activation_energy_abs_error": 0.2614675143850036, - "enthalpy_of_reaction_pred": 38.058912246488035, - "enthalpy_of_reaction_ref": 36.004304931208026, - "enthalpy_of_reaction_abs_error": 2.054607315280009 - }, - "011292": { - "activation_energy_pred": 129.87322303283145, - "activation_energy_ref": 137.15944974435843, - "activation_energy_abs_error": 7.286226711526979, - "enthalpy_of_reaction_pred": 30.312009398679947, - "enthalpy_of_reaction_ref": 29.831585888954578, - "enthalpy_of_reaction_abs_error": 0.4804235097253695 - }, - "008179": { - "activation_energy_pred": 80.55427757732105, - "activation_energy_ref": 81.31060527183581, - "activation_energy_abs_error": 0.7563276945147663, - "enthalpy_of_reaction_pred": 60.73661912945681, - "enthalpy_of_reaction_ref": 64.57385140497354, - "enthalpy_of_reaction_abs_error": 3.837232275516726 - }, - "003591": { - "activation_energy_pred": 83.61700661017676, - "activation_energy_ref": 84.27005204185843, - "activation_energy_abs_error": 0.6530454316816758, - "enthalpy_of_reaction_pred": 75.04812133809901, - "enthalpy_of_reaction_ref": 74.27271184092388, - "enthalpy_of_reaction_abs_error": 0.7754094971751329 - }, - "011868": { - "activation_energy_pred": 121.38315799323027, - "activation_energy_ref": 125.54568510700483, - "activation_energy_abs_error": 4.1625271137745585, - "enthalpy_of_reaction_pred": -0.6530819261097349, - "enthalpy_of_reaction_ref": -0.26963265347876586, - "enthalpy_of_reaction_abs_error": 0.38344927263096906 - }, - "002443": { - "activation_energy_pred": 47.07819884689525, - "activation_energy_ref": 48.567485845997, - "activation_energy_abs_error": 1.4892869991017506, - "enthalpy_of_reaction_pred": 16.090587455692003, - "enthalpy_of_reaction_ref": 17.80909127634368, - "enthalpy_of_reaction_abs_error": 1.7185038206516765 - }, - "007131": { - "activation_energy_pred": 102.48882226846763, - "activation_energy_ref": 118.15707444757572, - "activation_energy_abs_error": 15.668252179108094, - "enthalpy_of_reaction_pred": 16.867529747105436, - "enthalpy_of_reaction_ref": 18.9598935971444, - "enthalpy_of_reaction_abs_error": 2.0923638500389643 - }, - "008945": { - "activation_energy_pred": 66.00631467127823, - "activation_energy_ref": 70.03013995767105, - "activation_energy_abs_error": 4.023825286392821, - "enthalpy_of_reaction_pred": -39.500196497217985, - "enthalpy_of_reaction_ref": -37.69530867761932, - "enthalpy_of_reaction_abs_error": 1.8048878195986617 - }, - "010186": { - "activation_energy_pred": 95.66524214381934, - "activation_energy_ref": 102.9323495955905, - "activation_energy_abs_error": 7.267107451771153, - "enthalpy_of_reaction_pred": 15.58388596129953, - "enthalpy_of_reaction_ref": 16.228180047066417, - "enthalpy_of_reaction_abs_error": 0.6442940857668873 - }, - "011054": { - "activation_energy_pred": 86.58965537734912, - "activation_energy_ref": 88.97329712472856, - "activation_energy_abs_error": 2.3836417473794427, - "enthalpy_of_reaction_pred": 21.55170356205781, - "enthalpy_of_reaction_ref": 20.30140852756449, - "enthalpy_of_reaction_abs_error": 1.2502950344933197 - }, - "009897": { - "activation_energy_pred": 139.8496124560188, - "activation_energy_ref": 144.71279807543033, - "activation_energy_abs_error": 4.863185619411524, - "enthalpy_of_reaction_pred": 86.11673398257699, - "enthalpy_of_reaction_ref": 90.73663168930216, - "enthalpy_of_reaction_abs_error": 4.619897706725169 - }, - "005666": { - "activation_energy_pred": 85.46365205643815, - "activation_energy_ref": 85.98551365939784, - "activation_energy_abs_error": 0.5218616029596888, - "enthalpy_of_reaction_pred": 70.35268748993985, - "enthalpy_of_reaction_ref": 70.0003948174126, - "enthalpy_of_reaction_abs_error": 0.3522926725272555 - }, - "000314": { - "activation_energy_pred": 54.205799868213944, - "activation_energy_ref": 53.935409647237975, - "activation_energy_abs_error": 0.270390220975969, - "enthalpy_of_reaction_pred": 3.8734514239185955, - "enthalpy_of_reaction_ref": 2.8035904278804082, - "enthalpy_of_reaction_abs_error": 1.0698609960381873 - }, - "005454": { - "activation_energy_pred": 129.40030163803021, - "activation_energy_ref": 131.61405472413753, - "activation_energy_abs_error": 2.2137530861073174, - "enthalpy_of_reaction_pred": 70.19504702501581, - "enthalpy_of_reaction_ref": 70.0130048081046, - "enthalpy_of_reaction_abs_error": 0.18204221691121347 - }, - "004586": { - "activation_energy_pred": 89.26954328108695, - "activation_energy_ref": 89.40653498360189, - "activation_energy_abs_error": 0.13699170251493342, - "enthalpy_of_reaction_pred": 48.8910641935654, - "enthalpy_of_reaction_ref": 49.09610583167523, - "enthalpy_of_reaction_abs_error": 0.205041638109833 - }, - "000126": { - "activation_energy_pred": 77.4465084116382, - "activation_energy_ref": 79.6481907304842, - "activation_energy_abs_error": 2.2016823188459966, - "enthalpy_of_reaction_pred": 16.146887621755013, - "enthalpy_of_reaction_ref": 15.760672642063582, - "enthalpy_of_reaction_abs_error": 0.3862149796914309 - }, - "009299": { - "activation_energy_pred": 118.20782862827764, - "activation_energy_ref": 121.04760787871783, - "activation_energy_abs_error": 2.8397792504401878, - "enthalpy_of_reaction_pred": 69.54196509890608, - "enthalpy_of_reaction_ref": 69.1948152523546, - "enthalpy_of_reaction_abs_error": 0.3471498465514742 - }, - "002671": { - "activation_energy_pred": 79.61969482096902, - "activation_energy_ref": 79.94463027399615, - "activation_energy_abs_error": 0.32493545302713756, - "enthalpy_of_reaction_pred": -5.168355242945836, - "enthalpy_of_reaction_ref": -6.053934138719342, - "enthalpy_of_reaction_abs_error": 0.8855788957735058 - }, - "007303": { - "activation_energy_pred": 69.78968582948437, - "activation_energy_ref": 70.65322182755335, - "activation_energy_abs_error": 0.8635359980689827, - "enthalpy_of_reaction_pred": 44.02672984727542, - "enthalpy_of_reaction_ref": 45.83300774023519, - "enthalpy_of_reaction_abs_error": 1.8062778929597698 - }, - "011266": { - "activation_energy_pred": 85.95909351765295, - "activation_energy_ref": 88.17743931262521, - "activation_energy_abs_error": 2.218345794972265, - "enthalpy_of_reaction_pred": 40.26587875545374, - "enthalpy_of_reaction_ref": 34.11879603355192, - "enthalpy_of_reaction_abs_error": 6.147082721901825 - }, - "005030": { - "activation_energy_pred": 69.2829843350919, - "activation_energy_ref": 71.57604155616718, - "activation_energy_abs_error": 2.293057221075287, - "enthalpy_of_reaction_pred": 64.93661151640117, - "enthalpy_of_reaction_ref": 66.41931930108694, - "enthalpy_of_reaction_abs_error": 1.482707784685772 - }, - "000542": { - "activation_energy_pred": 66.99719759367872, - "activation_energy_ref": 70.1760034628096, - "activation_energy_abs_error": 3.1788058691308834, - "enthalpy_of_reaction_pred": -4.301332685834495, - "enthalpy_of_reaction_ref": -5.661792940518353, - "enthalpy_of_reaction_abs_error": 1.3604602546838578 - }, - "001490": { - "activation_energy_pred": 60.24117766824202, - "activation_energy_ref": 62.729096045863116, - "activation_energy_abs_error": 2.4879183776210994, - "enthalpy_of_reaction_pred": 22.643926783348434, - "enthalpy_of_reaction_ref": 22.346265355474316, - "enthalpy_of_reaction_abs_error": 0.2976614278741181 - }, - "002215": { - "activation_energy_pred": 57.69641016298556, - "activation_energy_ref": 62.16711954027414, - "activation_energy_abs_error": 4.4707093772885855, - "enthalpy_of_reaction_pred": 48.024041636439506, - "enthalpy_of_reaction_ref": 47.06224303209456, - "enthalpy_of_reaction_abs_error": 0.9617986043449491 - }, - "011602": { - "activation_energy_pred": 52.62939521894441, - "activation_energy_ref": 52.11239077625214, - "activation_energy_abs_error": 0.5170044426922686, - "enthalpy_of_reaction_pred": 42.72056599499774, - "enthalpy_of_reaction_ref": 37.056488745176466, - "enthalpy_of_reaction_abs_error": 5.6640772498212755 - }, - "007767": { - "activation_energy_pred": 101.85826040880056, - "activation_energy_ref": 104.04648208391154, - "activation_energy_abs_error": 2.188221675110981, - "enthalpy_of_reaction_pred": 89.71994460947462, - "enthalpy_of_reaction_ref": 87.24101467712899, - "enthalpy_of_reaction_abs_error": 2.478929932345636 - }, - "002027": { - "activation_energy_pred": 84.04488787212176, - "activation_energy_ref": 85.03188604058232, - "activation_energy_abs_error": 0.9869981684605591, - "enthalpy_of_reaction_pred": 37.81119151588064, - "enthalpy_of_reaction_ref": 37.74248634421383, - "enthalpy_of_reaction_abs_error": 0.06870517166680656 - }, - "011430": { - "activation_energy_pred": 76.25294489145745, - "activation_energy_ref": 90.05545461791917, - "activation_energy_abs_error": 13.802509726461722, - "enthalpy_of_reaction_pred": -3.760851091821678, - "enthalpy_of_reaction_ref": -2.643108964606654, - "enthalpy_of_reaction_abs_error": 1.117742127215024 - }, - "006487": { - "activation_energy_pred": 80.55427757732105, - "activation_energy_ref": 80.015289595176, - "activation_energy_abs_error": 0.538987982145045, - "enthalpy_of_reaction_pred": 39.25247576663969, - "enthalpy_of_reaction_ref": 41.397383139061276, - "enthalpy_of_reaction_abs_error": 2.144907372421585 - }, - "007555": { - "activation_energy_pred": 85.8014530527289, - "activation_energy_ref": 87.94739547735662, - "activation_energy_abs_error": 2.1459424246277194, - "enthalpy_of_reaction_pred": 53.10231661374564, - "enthalpy_of_reaction_ref": 34.582488243846456, - "enthalpy_of_reaction_abs_error": 18.519828369899187 - }, - "005202": { - "activation_energy_pred": 44.88249237116543, - "activation_energy_ref": 47.146347747329855, - "activation_energy_abs_error": 2.263855376164429, - "enthalpy_of_reaction_pred": 2.6123277044971474, - "enthalpy_of_reaction_ref": 9.388193496124586, - "enthalpy_of_reaction_abs_error": 6.775865791627439 - }, - "000770": { - "activation_energy_pred": 91.28508922550827, - "activation_energy_ref": 92.18351223366335, - "activation_energy_abs_error": 0.8984230081550777, - "enthalpy_of_reaction_pred": 20.234279676602455, - "enthalpy_of_reaction_ref": 22.423718784266384, - "enthalpy_of_reaction_abs_error": 2.1894391076639295 - }, - "008380": { - "activation_energy_pred": 63.866908361553214, - "activation_energy_ref": 64.95499851205386, - "activation_energy_abs_error": 1.0880901505006477, - "enthalpy_of_reaction_pred": 53.4964177760412, - "enthalpy_of_reaction_ref": 51.59591592225479, - "enthalpy_of_reaction_abs_error": 1.900501853786409 - }, - "003768": { - "activation_energy_pred": 67.63901948658167, - "activation_energy_ref": 70.3763121351949, - "activation_energy_abs_error": 2.73729264861322, - "enthalpy_of_reaction_pred": -7.949583445559256, - "enthalpy_of_reaction_ref": -6.025327802635729, - "enthalpy_of_reaction_abs_error": 1.9242556429235265 - }, - "009252": { - "activation_energy_pred": 89.53978407813702, - "activation_energy_ref": 90.86399458433152, - "activation_energy_abs_error": 1.324210506194504, - "enthalpy_of_reaction_pred": 24.141511200141395, - "enthalpy_of_reaction_ref": 24.75461675936822, - "enthalpy_of_reaction_abs_error": 0.613105559226824 - }, - "001803": { - "activation_energy_pred": 67.3124785235268, - "activation_energy_ref": 67.79822620196501, - "activation_energy_abs_error": 0.48574767843820155, - "enthalpy_of_reaction_pred": -1.9367257119447459, - "enthalpy_of_reaction_ref": -2.916627470374806, - "enthalpy_of_reaction_abs_error": 0.97990175843006 - }, - "010971": { - "activation_energy_pred": 78.95535286163795, - "activation_energy_ref": 81.36520518295583, - "activation_energy_abs_error": 2.409852321317885, - "enthalpy_of_reaction_pred": 68.28084137948463, - "enthalpy_of_reaction_ref": 69.65380917387665, - "enthalpy_of_reaction_abs_error": 1.372967794392025 - }, - "009060": { - "activation_energy_pred": 92.82771377512836, - "activation_energy_ref": 95.50782475052984, - "activation_energy_abs_error": 2.680110975401476, - "enthalpy_of_reaction_pred": 95.59768194454955, - "enthalpy_of_reaction_ref": 92.86580564433825, - "enthalpy_of_reaction_abs_error": 2.7318763002112973 - }, - "002488": { - "activation_energy_pred": 99.92153469685582, - "activation_energy_ref": 105.55904247364379, - "activation_energy_abs_error": 5.63750777678797, - "enthalpy_of_reaction_pred": 89.8550650079851, - "enthalpy_of_reaction_ref": 93.15528309601359, - "enthalpy_of_reaction_abs_error": 3.300218088028487 - }, - "006814": { - "activation_energy_pred": 99.3134929035441, - "activation_energy_ref": 98.21357936417917, - "activation_energy_abs_error": 1.099913539364934, - "enthalpy_of_reaction_pred": 35.63800510656438, - "enthalpy_of_reaction_ref": 34.98144388088258, - "enthalpy_of_reaction_abs_error": 0.6565612256817985 - }, - "006028": { - "activation_energy_pred": 88.42504079043283, - "activation_energy_ref": 90.3079731434409, - "activation_energy_abs_error": 1.8829323530080728, - "enthalpy_of_reaction_pred": 67.15483805860276, - "enthalpy_of_reaction_ref": 66.44791898559197, - "enthalpy_of_reaction_abs_error": 0.7069190730107948 - }, - "001669": { - "activation_energy_pred": 67.22239825784345, - "activation_energy_ref": 69.9625888162409, - "activation_energy_abs_error": 2.740190558397444, - "enthalpy_of_reaction_pred": 7.409101851546438, - "enthalpy_of_reaction_ref": 8.914017799252179, - "enthalpy_of_reaction_abs_error": 1.50491594770574 - }, - "009404": { - "activation_energy_pred": 78.3698311347689, - "activation_energy_ref": 80.81225489880308, - "activation_energy_abs_error": 2.4424237640341744, - "enthalpy_of_reaction_pred": 6.823580124648288, - "enthalpy_of_reaction_ref": 3.5815995494485833, - "enthalpy_of_reaction_abs_error": 3.2419805751997046 - }, - "010529": { - "activation_energy_pred": 90.98106832889607, - "activation_energy_ref": 89.6363172729034, - "activation_energy_abs_error": 1.344751055992674, - "enthalpy_of_reaction_pred": 72.15429280340322, - "enthalpy_of_reaction_ref": 68.3090985888266, - "enthalpy_of_reaction_abs_error": 3.8451942145766225 - }, - "003902": { - "activation_energy_pred": 64.65511068620253, - "activation_energy_ref": 66.59708168442012, - "activation_energy_abs_error": 1.9419709982175846, - "enthalpy_of_reaction_pred": 31.01013145764591, - "enthalpy_of_reaction_ref": 33.06430524380994, - "enthalpy_of_reaction_abs_error": 2.0541737861640286 - }, - "009636": { - "activation_energy_pred": 102.9392235968262, - "activation_energy_ref": 110.82949196884874, - "activation_energy_abs_error": 7.890268372022547, - "enthalpy_of_reaction_pred": 59.90337667198037, - "enthalpy_of_reaction_ref": 64.67236838076496, - "enthalpy_of_reaction_abs_error": 4.768991708784597 - }, - "004129": { - "activation_energy_pred": 114.71721833347692, - "activation_energy_ref": 118.48535131066456, - "activation_energy_abs_error": 3.7681329771876335, - "enthalpy_of_reaction_pred": 67.58271932051866, - "enthalpy_of_reaction_ref": 69.6033535861934, - "enthalpy_of_reaction_abs_error": 2.020634265674744 - }, - "004915": { - "activation_energy_pred": 89.6073442773777, - "activation_energy_ref": 89.97952440552763, - "activation_energy_abs_error": 0.3721801281499211, - "enthalpy_of_reaction_pred": 64.8577912839537, - "enthalpy_of_reaction_ref": 64.17511470601312, - "enthalpy_of_reaction_abs_error": 0.6826765779405832 - }, - "000589": { - "activation_energy_pred": 101.29525874831597, - "activation_energy_ref": 104.19847397177364, - "activation_energy_abs_error": 2.9032152234576643, - "enthalpy_of_reaction_pred": 65.34197271193261, - "enthalpy_of_reaction_ref": 59.480203952640295, - "enthalpy_of_reaction_abs_error": 5.8617687592923176 - }, - "002018": { - "activation_energy_pred": 77.59288884335547, - "activation_energy_ref": 79.2364918825624, - "activation_energy_abs_error": 1.643603039206937, - "enthalpy_of_reaction_pred": -0.6080417932826094, - "enthalpy_of_reaction_ref": -1.0492712288687471, - "enthalpy_of_reaction_abs_error": 0.4412294355861377 - }, - "008522": { - "activation_energy_pred": 90.86846799677005, - "activation_energy_ref": 92.24818800127832, - "activation_energy_abs_error": 1.3797200045082718, - "enthalpy_of_reaction_pred": 37.11306945691467, - "enthalpy_of_reaction_ref": 29.026926441001706, - "enthalpy_of_reaction_abs_error": 8.086143015912967 - }, - "002824": { - "activation_energy_pred": 72.62721419817535, - "activation_energy_ref": 72.38743888679892, - "activation_energy_abs_error": 0.23977531137643382, - "enthalpy_of_reaction_pred": 21.833204392285552, - "enthalpy_of_reaction_ref": 21.344028156250715, - "enthalpy_of_reaction_abs_error": 0.4891762360348366 - }, - "008710": { - "activation_energy_pred": 67.28995845708414, - "activation_energy_ref": 68.5861490315583, - "activation_energy_abs_error": 1.296190574474167, - "enthalpy_of_reaction_pred": 60.48889839882031, - "enthalpy_of_reaction_ref": 60.32461844617501, - "enthalpy_of_reaction_abs_error": 0.16427995264530182 - }, - "007758": { - "activation_energy_pred": 84.90065039598267, - "activation_energy_ref": 84.75296756497119, - "activation_energy_abs_error": 0.14768283101147972, - "enthalpy_of_reaction_pred": 71.38861054516747, - "enthalpy_of_reaction_ref": 71.17164020385826, - "enthalpy_of_reaction_abs_error": 0.21697034130920656 - }, - "005833": { - "activation_energy_pred": 49.206345123413485, - "activation_energy_ref": 52.094521252351115, - "activation_energy_abs_error": 2.88817612893763, - "enthalpy_of_reaction_pred": 14.818203703063773, - "enthalpy_of_reaction_ref": 17.126031174586387, - "enthalpy_of_reaction_abs_error": 2.3078274715226144 - }, - "008374": { - "activation_energy_pred": 98.48025044606766, - "activation_energy_ref": 109.70968403416919, - "activation_energy_abs_error": 11.229433588101529, - "enthalpy_of_reaction_pred": -4.098652088083327, - "enthalpy_of_reaction_ref": -4.5465443640132435, - "enthalpy_of_reaction_abs_error": 0.44789227592991665 - }, - "011259": { - "activation_energy_pred": 125.86465121040237, - "activation_energy_ref": 130.44828410667833, - "activation_energy_abs_error": 4.583632896275958, - "enthalpy_of_reaction_pred": 123.45500410365639, - "enthalpy_of_reaction_ref": 128.79231239313958, - "enthalpy_of_reaction_abs_error": 5.33730828948319 - }, - "000925": { - "activation_energy_pred": 66.72695679662866, - "activation_energy_ref": 70.11310844152467, - "activation_energy_abs_error": 3.3861516448960174, - "enthalpy_of_reaction_pred": 31.640693317342084, - "enthalpy_of_reaction_ref": 28.879377759207273, - "enthalpy_of_reaction_abs_error": 2.761315558134811 - }, - "000119": { - "activation_energy_pred": 93.45827563485363, - "activation_energy_ref": 95.95890370709822, - "activation_energy_abs_error": 2.500628072244581, - "enthalpy_of_reaction_pred": 67.17735812498722, - "enthalpy_of_reaction_ref": 70.4337785722164, - "enthalpy_of_reaction_abs_error": 3.256420447229175 - }, - "005659": { - "activation_energy_pred": 78.02077010527137, - "activation_energy_ref": 77.64241745023173, - "activation_energy_abs_error": 0.37835265503963456, - "enthalpy_of_reaction_pred": 11.519013972807443, - "enthalpy_of_reaction_ref": 11.321682582201902, - "enthalpy_of_reaction_abs_error": 0.19733139060554095 - }, - "007932": { - "activation_energy_pred": 79.7210351198446, - "activation_energy_ref": 82.33584282596712, - "activation_energy_abs_error": 2.6148077061225194, - "enthalpy_of_reaction_pred": 29.636407406127546, - "enthalpy_of_reaction_ref": 32.599343017151114, - "enthalpy_of_reaction_abs_error": 2.9629356110235676 - }, - "010985": { - "activation_energy_pred": 82.71620395345963, - "activation_energy_ref": 85.52916832975461, - "activation_energy_abs_error": 2.8129643762949854, - "enthalpy_of_reaction_pred": 49.138784924172796, - "enthalpy_of_reaction_ref": 50.74059041994042, - "enthalpy_of_reaction_abs_error": 1.6018054957676213 - }, - "008146": { - "activation_energy_pred": 49.88194711593678, - "activation_energy_ref": 52.60859274523682, - "activation_energy_abs_error": 2.7266456293000374, - "enthalpy_of_reaction_pred": 20.572080672864104, - "enthalpy_of_reaction_ref": 3.69873943697894, - "enthalpy_of_reaction_abs_error": 16.873341235885164 - }, - "009094": { - "activation_energy_pred": 52.33663435550989, - "activation_energy_ref": 53.47505980328424, - "activation_energy_abs_error": 1.1384254477743525, - "enthalpy_of_reaction_pred": 46.95433848159155, - "enthalpy_of_reaction_ref": 43.431775995879434, - "enthalpy_of_reaction_abs_error": 3.5225624857121147 - }, - "011857": { - "activation_energy_pred": 81.27491970270057, - "activation_energy_ref": 82.89624334155815, - "activation_energy_abs_error": 1.6213236388575751, - "enthalpy_of_reaction_pred": 36.437467464391375, - "enthalpy_of_reaction_ref": 35.820473213738296, - "enthalpy_of_reaction_abs_error": 0.6169942506530788 - }, - "002020": { - "activation_energy_pred": 76.5907458877482, - "activation_energy_ref": 77.38514987047529, - "activation_energy_abs_error": 0.7944039827270899, - "enthalpy_of_reaction_pred": 19.840178514277795, - "enthalpy_of_reaction_ref": 18.95739535652683, - "enthalpy_of_reaction_abs_error": 0.8827831577509642 - }, - "006480": { - "activation_energy_pred": 62.06530304811895, - "activation_energy_ref": 64.1684012961341, - "activation_energy_abs_error": 2.103098248015158, - "enthalpy_of_reaction_pred": 27.96992249120376, - "enthalpy_of_reaction_ref": 28.756035693746526, - "enthalpy_of_reaction_abs_error": 0.7861132025427651 - }, - "011437": { - "activation_energy_pred": 62.470664243621286, - "activation_energy_ref": 63.35417935720761, - "activation_energy_abs_error": 0.8835151135863271, - "enthalpy_of_reaction_pred": 46.16613615697133, - "enthalpy_of_reaction_ref": 47.0558412434475, - "enthalpy_of_reaction_abs_error": 0.8897050864761695 - }, - "007552": { - "activation_energy_pred": 72.17681286978768, - "activation_energy_ref": 73.65681940951617, - "activation_energy_abs_error": 1.4800065397284925, - "enthalpy_of_reaction_pred": 9.323307497048518, - "enthalpy_of_reaction_ref": 10.228384286223445, - "enthalpy_of_reaction_abs_error": 0.9050767891749274 - }, - "005205": { - "activation_energy_pred": 52.381674488366116, - "activation_energy_ref": 54.761747413198464, - "activation_energy_abs_error": 2.380072924832348, - "enthalpy_of_reaction_pred": -0.24772073057829402, - "enthalpy_of_reaction_ref": 1.2701511670893524, - "enthalpy_of_reaction_abs_error": 1.5178718976676464 - }, - "000777": { - "activation_energy_pred": 64.88031135036726, - "activation_energy_ref": 68.54032829144853, - "activation_energy_abs_error": 3.660016941081267, - "enthalpy_of_reaction_pred": 9.92008925715345, - "enthalpy_of_reaction_ref": 11.369758465822088, - "enthalpy_of_reaction_abs_error": 1.449669208668638 - }, - "005037": { - "activation_energy_pred": 129.039980575355, - "activation_energy_ref": 133.33178485109238, - "activation_energy_abs_error": 4.291804275737377, - "enthalpy_of_reaction_pred": 40.01815802487545, - "enthalpy_of_reaction_ref": 41.94710739713628, - "enthalpy_of_reaction_abs_error": 1.9289493722608313 - }, - "000545": { - "activation_energy_pred": 110.84376690958743, - "activation_energy_ref": 115.37058603685, - "activation_energy_abs_error": 4.52681912726257, - "enthalpy_of_reaction_pred": 100.39445609162794, - "enthalpy_of_reaction_ref": 109.61354111490073, - "enthalpy_of_reaction_abs_error": 9.219085023272783 - }, - "001497": { - "activation_energy_pred": 72.82989479595562, - "activation_energy_ref": 73.93787963769864, - "activation_energy_abs_error": 1.1079848417430185, - "enthalpy_of_reaction_pred": 19.85143854751368, - "enthalpy_of_reaction_ref": 19.937063801800832, - "enthalpy_of_reaction_abs_error": 0.08562525428715162 - }, - "002212": { - "activation_energy_pred": 111.4743287692836, - "activation_energy_ref": 115.60800053534331, - "activation_energy_abs_error": 4.133671766059706, - "enthalpy_of_reaction_pred": 23.736150004609954, - "enthalpy_of_reaction_ref": 24.940922181820497, - "enthalpy_of_reaction_abs_error": 1.2047721772105433 - }, - "008728": { - "activation_energy_pred": 86.61217544376268, - "activation_energy_ref": 89.50138504515053, - "activation_energy_abs_error": 2.889209601387847, - "enthalpy_of_reaction_pred": 31.663213383755647, - "enthalpy_of_reaction_ref": 32.747202629834646, - "enthalpy_of_reaction_abs_error": 1.0839892460789997 - }, - "011605": { - "activation_energy_pred": 148.29463736276375, - "activation_energy_ref": 165.65384173291386, - "activation_energy_abs_error": 17.35920437015011, - "enthalpy_of_reaction_pred": 133.61155405821046, - "enthalpy_of_reaction_ref": 134.92282621646882, - "enthalpy_of_reaction_abs_error": 1.3112721582583617 - }, - "007760": { - "activation_energy_pred": 65.19559228021535, - "activation_energy_ref": 65.24617984009092, - "activation_energy_abs_error": 0.05058755987556651, - "enthalpy_of_reaction_pred": 26.776358971052105, - "enthalpy_of_reaction_ref": 27.48102402672521, - "enthalpy_of_reaction_abs_error": 0.7046650556731038 - }, - "005453": { - "activation_energy_pred": 81.79288123032893, - "activation_energy_ref": 84.34798520163167, - "activation_energy_abs_error": 2.555103971302742, - "enthalpy_of_reaction_pred": 17.610691938898526, - "enthalpy_of_reaction_ref": 17.012437907775166, - "enthalpy_of_reaction_abs_error": 0.5982540311233606 - }, - "004581": { - "activation_energy_pred": 107.84859807600151, - "activation_energy_ref": 113.77201644057641, - "activation_energy_abs_error": 5.9234183645749, - "enthalpy_of_reaction_pred": 73.04383542691357, - "enthalpy_of_reaction_ref": 65.87173692104989, - "enthalpy_of_reaction_abs_error": 7.172098505863687 - }, - "000121": { - "activation_energy_pred": 60.218657601828454, - "activation_energy_ref": 64.19746207457501, - "activation_energy_abs_error": 3.9788044727465604, - "enthalpy_of_reaction_pred": -14.390322441147873, - "enthalpy_of_reaction_ref": -15.097703635896323, - "enthalpy_of_reaction_abs_error": 0.7073811947484501 - }, - "002676": { - "activation_energy_pred": 95.40626138000516, - "activation_energy_ref": 100.11278691867483, - "activation_energy_abs_error": 4.706525538669666, - "enthalpy_of_reaction_pred": 65.37575281155296, - "enthalpy_of_reaction_ref": 68.70940770101151, - "enthalpy_of_reaction_abs_error": 3.3336548894585576 - }, - "007304": { - "activation_energy_pred": 83.75212700868724, - "activation_energy_ref": 82.70296553603839, - "activation_energy_abs_error": 1.0491614726488478, - "enthalpy_of_reaction_pred": 71.97413227203651, - "enthalpy_of_reaction_ref": 66.71869860088918, - "enthalpy_of_reaction_abs_error": 5.25543367114733 - }, - "011261": { - "activation_energy_pred": 111.20408797226264, - "activation_energy_ref": 115.76414772804128, - "activation_energy_abs_error": 4.560059755778639, - "enthalpy_of_reaction_pred": 69.27172430185601, - "enthalpy_of_reaction_ref": 68.3420273354568, - "enthalpy_of_reaction_abs_error": 0.9296969663992058 - }, - "003596": { - "activation_energy_pred": 102.6915028662479, - "activation_energy_ref": 106.03197463514516, - "activation_energy_abs_error": 3.3404717688972596, - "enthalpy_of_reaction_pred": 26.55115830685827, - "enthalpy_of_reaction_ref": 25.43525059579406, - "enthalpy_of_reaction_abs_error": 1.1159077110642102 - }, - "002444": { - "activation_energy_pred": 69.36180456753937, - "activation_energy_ref": 69.93349390130606, - "activation_energy_abs_error": 0.5716893337666988, - "enthalpy_of_reaction_pred": 28.08252282330068, - "enthalpy_of_reaction_ref": 27.39379349871888, - "enthalpy_of_reaction_abs_error": 0.6887293245818 - }, - "010181": { - "activation_energy_pred": 117.68986710064928, - "activation_energy_ref": 116.50590933093918, - "activation_energy_abs_error": 1.183957769710105, - "enthalpy_of_reaction_pred": 82.62612368777627, - "enthalpy_of_reaction_ref": 80.83637855836423, - "enthalpy_of_reaction_abs_error": 1.7897451294120401 - }, - "008942": { - "activation_energy_pred": 110.75368664390408, - "activation_energy_ref": 115.13670454203384, - "activation_energy_abs_error": 4.383017898129765, - "enthalpy_of_reaction_pred": 79.81111538552796, - "enthalpy_of_reaction_ref": 77.0588011557702, - "enthalpy_of_reaction_abs_error": 2.752314229757758 - }, - "007136": { - "activation_energy_pred": 63.41650703319465, - "activation_energy_ref": 64.63603734056232, - "activation_energy_abs_error": 1.2195303073676769, - "enthalpy_of_reaction_pred": 29.523807074059732, - "enthalpy_of_reaction_ref": 25.985321741056396, - "enthalpy_of_reaction_abs_error": 3.5384853330033366 - }, - "009890": { - "activation_energy_pred": 121.29307772754692, - "activation_energy_ref": 121.37444994141697, - "activation_energy_abs_error": 0.08137221387005411, - "enthalpy_of_reaction_pred": 29.36616660913569, - "enthalpy_of_reaction_ref": 28.933909773797495, - "enthalpy_of_reaction_abs_error": 0.4322568353381939 - }, - "011053": { - "activation_energy_pred": 76.79342648552847, - "activation_energy_ref": 79.98681942865369, - "activation_energy_abs_error": 3.193392943125218, - "enthalpy_of_reaction_pred": 20.33561997549259, - "enthalpy_of_reaction_ref": 21.59719251448405, - "enthalpy_of_reaction_abs_error": 1.2615725389914587 - }, - "005661": { - "activation_energy_pred": 45.58061443010229, - "activation_energy_ref": 45.215102886082605, - "activation_energy_abs_error": 0.36551154401968233, - "enthalpy_of_reaction_pred": 14.142601710511371, - "enthalpy_of_reaction_ref": 13.38447526175878, - "enthalpy_of_reaction_abs_error": 0.7581264487525914 - }, - "000313": { - "activation_energy_pred": 110.19068498344859, - "activation_energy_ref": 113.04311671064352, - "activation_energy_abs_error": 2.8524317271949258, - "enthalpy_of_reaction_pred": 75.14946163698914, - "enthalpy_of_reaction_ref": 63.26064712819061, - "enthalpy_of_reaction_abs_error": 11.888814508798532 - }, - "004575": { - "activation_energy_pred": 103.04056389574544, - "activation_energy_ref": 106.68401926654042, - "activation_energy_abs_error": 3.6434553707949817, - "enthalpy_of_reaction_pred": 35.04122334648855, - "enthalpy_of_reaction_ref": 39.030043242964894, - "enthalpy_of_reaction_abs_error": 3.9888198964763433 - }, - "001007": { - "activation_energy_pred": 63.866908361553214, - "activation_energy_ref": 65.10921153245727, - "activation_energy_abs_error": 1.2423031709040515, - "enthalpy_of_reaction_pred": 9.008026567229535, - "enthalpy_of_reaction_ref": 7.260438339959364, - "enthalpy_of_reaction_abs_error": 1.747588227270171 - }, - "003750": { - "activation_energy_pred": 57.02080817046226, - "activation_energy_ref": 59.12313532450935, - "activation_energy_abs_error": 2.1023271540470887, - "enthalpy_of_reaction_pred": 8.636445471318439, - "enthalpy_of_reaction_ref": 6.893870850210078, - "enthalpy_of_reaction_abs_error": 1.7425746211083606 - }, - "002682": { - "activation_energy_pred": 99.73011413228232, - "activation_energy_ref": 108.7538132572372, - "activation_energy_abs_error": 9.023699124954874, - "enthalpy_of_reaction_pred": 13.09541862210608, - "enthalpy_of_reaction_ref": 12.812674970162334, - "enthalpy_of_reaction_abs_error": 0.28274365194374695 - }, - "010347": { - "activation_energy_pred": 115.91078185362858, - "activation_energy_ref": 119.804304264253, - "activation_energy_abs_error": 3.8935224106244277, - "enthalpy_of_reaction_pred": 88.21110015944578, - "enthalpy_of_reaction_ref": 89.25467217434198, - "enthalpy_of_reaction_abs_error": 1.043572014896199 - }, - "011295": { - "activation_energy_pred": 68.57360224294825, - "activation_energy_ref": 67.06420674792025, - "activation_energy_abs_error": 1.5093954950280022, - "enthalpy_of_reaction_pred": 5.382295873918338, - "enthalpy_of_reaction_ref": 3.74514156463556, - "enthalpy_of_reaction_abs_error": 1.6371543092827778 - }, - "006222": { - "activation_energy_pred": 96.13816353859147, - "activation_energy_ref": 100.45726739344536, - "activation_energy_abs_error": 4.319103854853893, - "enthalpy_of_reaction_pred": 69.56448516531964, - "enthalpy_of_reaction_ref": 72.91612080766936, - "enthalpy_of_reaction_abs_error": 3.35163564234972 - }, - "010949": { - "activation_energy_pred": 99.89901463041315, - "activation_energy_ref": 103.2379867961572, - "activation_energy_abs_error": 3.338972165744053, - "enthalpy_of_reaction_pred": 55.87228478316683, - "enthalpy_of_reaction_ref": 55.31010966200847, - "enthalpy_of_reaction_abs_error": 0.5621751211583614 - }, - "003562": { - "activation_energy_pred": 72.0416924712772, - "activation_energy_ref": 75.2946722896595, - "activation_energy_abs_error": 3.2529798183823004, - "enthalpy_of_reaction_pred": 64.41864998877281, - "enthalpy_of_reaction_ref": 69.08819330169354, - "enthalpy_of_reaction_abs_error": 4.669543312920723 - }, - "009058": { - "activation_energy_pred": 79.63095485419035, - "activation_energy_ref": 76.85092823344166, - "activation_energy_abs_error": 2.7800266207486857, - "enthalpy_of_reaction_pred": 19.18709658816806, - "enthalpy_of_reaction_ref": 19.631366423185682, - "enthalpy_of_reaction_abs_error": 0.4442698350176215 - }, - "010175": { - "activation_energy_pred": 75.57734289893415, - "activation_energy_ref": 75.32968493251246, - "activation_energy_abs_error": 0.24765796642168425, - "enthalpy_of_reaction_pred": 33.70127939459053, - "enthalpy_of_reaction_ref": 28.005772216332844, - "enthalpy_of_reaction_abs_error": 5.695507178257685 - }, - "006010": { - "activation_energy_pred": 114.55957786855288, - "activation_energy_ref": 115.1198224669497, - "activation_energy_abs_error": 0.560244598396821, - "enthalpy_of_reaction_pred": 43.71144891739823, - "enthalpy_of_reaction_ref": 43.832524427445605, - "enthalpy_of_reaction_abs_error": 0.12107551004737616 - }, - "009864": { - "activation_energy_pred": 89.81002487512887, - "activation_energy_ref": 93.95035809013643, - "activation_energy_abs_error": 4.1403332150075585, - "enthalpy_of_reaction_pred": 17.880932735919487, - "enthalpy_of_reaction_ref": 22.58260060052271, - "enthalpy_of_reaction_abs_error": 4.701667864603223 - }, - "005695": { - "activation_energy_pred": 76.11782449294697, - "activation_energy_ref": 80.05096978260553, - "activation_energy_abs_error": 3.933145289658569, - "enthalpy_of_reaction_pred": -27.09163990090019, - "enthalpy_of_reaction_ref": -27.29685213638004, - "enthalpy_of_reaction_abs_error": 0.20521223547984846 - }, - "004747": { - "activation_energy_pred": 60.15109740255866, - "activation_energy_ref": 62.502129516913556, - "activation_energy_abs_error": 2.3510321143548936, - "enthalpy_of_reaction_pred": 26.325957642693538, - "enthalpy_of_reaction_ref": 28.118034974875627, - "enthalpy_of_reaction_abs_error": 1.7920773321820889 - }, - "001235": { - "activation_energy_pred": 102.96174366326886, - "activation_energy_ref": 106.95355522085447, - "activation_energy_abs_error": 3.9918115575856064, - "enthalpy_of_reaction_pred": 73.93337805042393, - "enthalpy_of_reaction_ref": 72.98519165147445, - "enthalpy_of_reaction_abs_error": 0.9481863989494741 - }, - "003106": { - "activation_energy_pred": 75.31836213514907, - "activation_energy_ref": 80.05063958713436, - "activation_energy_abs_error": 4.732277451985283, - "enthalpy_of_reaction_pred": 61.22080055743572, - "enthalpy_of_reaction_ref": 65.48625196664943, - "enthalpy_of_reaction_abs_error": 4.265451409213711 - }, - "006474": { - "activation_energy_pred": 113.59121501256595, - "activation_energy_ref": 123.65517866128357, - "activation_energy_abs_error": 10.063963648717618, - "enthalpy_of_reaction_pred": 70.7580486854713, - "enthalpy_of_reaction_ref": 70.96138600862469, - "enthalpy_of_reaction_abs_error": 0.20333732315339148 - }, - "010511": { - "activation_energy_pred": 71.97413227203651, - "activation_energy_ref": 79.89911644876702, - "activation_energy_abs_error": 7.924984176730504, - "enthalpy_of_reaction_pred": 10.179070020938525, - "enthalpy_of_reaction_ref": 9.965546242368873, - "enthalpy_of_reaction_abs_error": 0.21352377856965177 - }, - "004323": { - "activation_energy_pred": 50.73770963985589, - "activation_energy_ref": 52.33537594595691, - "activation_energy_abs_error": 1.5976663061010186, - "enthalpy_of_reaction_pred": -18.12865346649778, - "enthalpy_of_reaction_ref": -17.531153033283772, - "enthalpy_of_reaction_abs_error": 0.5975004332140088 - }, - "000783": { - "activation_energy_pred": 70.5103279548639, - "activation_energy_ref": 73.23923533875495, - "activation_energy_abs_error": 2.7289073838910554, - "enthalpy_of_reaction_pred": 27.47448103001807, - "enthalpy_of_reaction_ref": 25.606176075409167, - "enthalpy_of_reaction_abs_error": 1.8683049546089023 - }, - "001651": { - "activation_energy_pred": 88.9317422848253, - "activation_energy_ref": 90.22690664071706, - "activation_energy_abs_error": 1.2951643558917567, - "enthalpy_of_reaction_pred": 76.92854688400985, - "enthalpy_of_reaction_ref": 80.12039548301254, - "enthalpy_of_reaction_abs_error": 3.1918485990026966 - }, - "004111": { - "activation_energy_pred": 33.76883959383122, - "activation_energy_ref": 34.25328894195263, - "activation_energy_abs_error": 0.4844493481214158, - "enthalpy_of_reaction_pred": 21.0675221340789, - "enthalpy_of_reaction_ref": 23.206857481854968, - "enthalpy_of_reaction_abs_error": 2.1393353477760684 - }, - "001463": { - "activation_energy_pred": 94.8319996863429, - "activation_energy_ref": 95.8146790683968, - "activation_energy_abs_error": 0.9826793820539024, - "enthalpy_of_reaction_pred": 38.11521241252194, - "enthalpy_of_reaction_ref": 36.89320513844723, - "enthalpy_of_reaction_abs_error": 1.2220072740747128 - }, - "003334": { - "activation_energy_pred": 59.23903471266385, - "activation_energy_ref": 65.79795461078174, - "activation_energy_abs_error": 6.5589198981178924, - "enthalpy_of_reaction_pred": 37.46213048641221, - "enthalpy_of_reaction_ref": 40.59891231483198, - "enthalpy_of_reaction_abs_error": 3.136781828419771 - }, - "006646": { - "activation_energy_pred": 52.78703568386845, - "activation_energy_ref": 56.01376788696507, - "activation_energy_abs_error": 3.226732203096617, - "enthalpy_of_reaction_pred": 31.505572918831604, - "enthalpy_of_reaction_ref": 36.67571061369381, - "enthalpy_of_reaction_abs_error": 5.1701376948622055 - }, - "007794": { - "activation_energy_pred": 114.4244574700424, - "activation_energy_ref": 116.54759265028406, - "activation_energy_abs_error": 2.123135180241661, - "enthalpy_of_reaction_pred": 77.24382781388704, - "enthalpy_of_reaction_ref": 72.45032769578393, - "enthalpy_of_reaction_abs_error": 4.793500118103111 - }, - "010723": { - "activation_energy_pred": 91.7017104542465, - "activation_energy_ref": 97.63621375407092, - "activation_energy_abs_error": 5.934503299824428, - "enthalpy_of_reaction_pred": 8.287384441850008, - "enthalpy_of_reaction_ref": 9.24668139257119, - "enthalpy_of_reaction_abs_error": 0.9592969507211819 - }, - "008141": { - "activation_energy_pred": 87.44541790123913, - "activation_energy_ref": 84.7186674590921, - "activation_energy_abs_error": 2.726750442147022, - "enthalpy_of_reaction_pred": 77.8743896735541, - "enthalpy_of_reaction_ref": 75.96503806352848, - "enthalpy_of_reaction_abs_error": 1.9093516100256238 - }, - "010982": { - "activation_energy_pred": 55.10660252496018, - "activation_energy_ref": 58.1193422783399, - "activation_energy_abs_error": 3.0127397533797193, - "enthalpy_of_reaction_pred": -17.475571540388046, - "enthalpy_of_reaction_ref": -17.409074332623277, - "enthalpy_of_reaction_abs_error": 0.06649720776476897 - }, - "007935": { - "activation_energy_pred": 52.201513956999406, - "activation_energy_ref": 53.88606977136806, - "activation_energy_abs_error": 1.6845558143686503, - "enthalpy_of_reaction_pred": 30.80745085986564, - "enthalpy_of_reaction_ref": 28.92842760021449, - "enthalpy_of_reaction_abs_error": 1.8790232596511487 - }, - "011850": { - "activation_energy_pred": 87.04005670570768, - "activation_energy_ref": 94.69424180447822, - "activation_energy_abs_error": 7.65418509877054, - "enthalpy_of_reaction_pred": 19.61497785008396, - "enthalpy_of_reaction_ref": 14.208904394967249, - "enthalpy_of_reaction_abs_error": 5.406073455116712 - }, - "009093": { - "activation_energy_pred": 80.08135618251981, - "activation_energy_ref": 83.94123734047753, - "activation_energy_abs_error": 3.859881157957716, - "enthalpy_of_reaction_pred": 63.66422776377294, - "enthalpy_of_reaction_ref": 63.199379050696734, - "enthalpy_of_reaction_abs_error": 0.4648487130762078 - }, - "007109": { - "activation_energy_pred": 92.53495291172294, - "activation_energy_ref": 97.01234737178311, - "activation_energy_abs_error": 4.477394460060168, - "enthalpy_of_reaction_pred": 73.34785632355488, - "enthalpy_of_reaction_ref": 71.1219856319367, - "enthalpy_of_reaction_abs_error": 2.2258706916181836 - }, - "008373": { - "activation_energy_pred": 67.42507885559462, - "activation_energy_ref": 65.94416676022229, - "activation_energy_abs_error": 1.4809120953723323, - "enthalpy_of_reaction_pred": 6.665939659724245, - "enthalpy_of_reaction_ref": 6.559929082926828, - "enthalpy_of_reaction_abs_error": 0.10601057679741643 - }, - "002649": { - "activation_energy_pred": 91.27382919230149, - "activation_energy_ref": 94.54677582843578, - "activation_energy_abs_error": 3.272946636134293, - "enthalpy_of_reaction_pred": -13.827320780663285, - "enthalpy_of_reaction_ref": -12.279644157853909, - "enthalpy_of_reaction_abs_error": 1.5476766228093766 - }, - "000922": { - "activation_energy_pred": 53.8004386726825, - "activation_energy_ref": 54.72682902228553, - "activation_energy_abs_error": 0.9263903496030252, - "enthalpy_of_reaction_pred": 2.657367837324273, - "enthalpy_of_reaction_ref": 3.246250341151608, - "enthalpy_of_reaction_abs_error": 0.5888825038273353 - }, - "008717": { - "activation_energy_pred": 85.86901325196959, - "activation_energy_ref": 82.87048169405898, - "activation_energy_abs_error": 2.99853155791061, - "enthalpy_of_reaction_pred": 71.79397174069891, - "enthalpy_of_reaction_ref": 69.72241114263306, - "enthalpy_of_reaction_abs_error": 2.071560598065844 - }, - "005008": { - "activation_energy_pred": 66.92963739440893, - "activation_energy_ref": 66.8654351599107, - "activation_energy_abs_error": 0.06420223449822515, - "enthalpy_of_reaction_pred": 53.642798207787564, - "enthalpy_of_reaction_ref": 47.438297899992904, - "enthalpy_of_reaction_abs_error": 6.20450030779466 - }, - "005834": { - "activation_energy_pred": 97.26416685950244, - "activation_energy_ref": 100.22225500116474, - "activation_energy_abs_error": 2.9580881416623015, - "enthalpy_of_reaction_pred": 61.975222782435594, - "enthalpy_of_reaction_ref": 50.009964411583496, - "enthalpy_of_reaction_abs_error": 11.965258370852098 - }, - "000748": { - "activation_energy_pred": 84.0786679717421, - "activation_energy_ref": 88.3225872059702, - "activation_energy_abs_error": 4.243919234228088, - "enthalpy_of_reaction_pred": -1.3962441179319285, - "enthalpy_of_reaction_ref": -0.4055138638068456, - "enthalpy_of_reaction_abs_error": 0.9907302541250829 - }, - "008525": { - "activation_energy_pred": 72.69477439741604, - "activation_energy_ref": 72.73289043252589, - "activation_energy_abs_error": 0.03811603510985151, - "enthalpy_of_reaction_pred": -4.616613615682581, - "enthalpy_of_reaction_ref": -3.9040590233635157, - "enthalpy_of_reaction_abs_error": 0.7125545923190657 - }, - "011408": { - "activation_energy_pred": 105.41643090284197, - "activation_energy_ref": 105.22566094683134, - "activation_energy_abs_error": 0.19076995601062663, - "enthalpy_of_reaction_pred": 68.70872264142963, - "enthalpy_of_reaction_ref": 64.64172929053893, - "enthalpy_of_reaction_abs_error": 4.066993350890698 - }, - "002823": { - "activation_energy_pred": 59.351635044731665, - "activation_energy_ref": 60.8438845249475, - "activation_energy_abs_error": 1.4922494802158326, - "enthalpy_of_reaction_pred": -2.3420869074761868, - "enthalpy_of_reaction_ref": -1.3573838286974933, - "enthalpy_of_reaction_abs_error": 0.9847030787786935 - }, - "009631": { - "activation_energy_pred": 94.42663849081146, - "activation_energy_ref": 96.86056444456335, - "activation_energy_abs_error": 2.4339259537518956, - "enthalpy_of_reaction_pred": 76.74838635264314, - "enthalpy_of_reaction_ref": 74.28795881458791, - "enthalpy_of_reaction_abs_error": 2.460427538055228 - }, - "006679": { - "activation_energy_pred": 73.75321751905722, - "activation_energy_ref": 77.10591776561341, - "activation_energy_abs_error": 3.3527002465561964, - "enthalpy_of_reaction_pred": 72.40201353398152, - "enthalpy_of_reaction_ref": 72.71451488501043, - "enthalpy_of_reaction_abs_error": 0.31250135102891363 - }, - "004912": { - "activation_energy_pred": 68.40470174478833, - "activation_energy_ref": 69.76847529358929, - "activation_energy_abs_error": 1.363773548800964, - "enthalpy_of_reaction_pred": 25.72917588261771, - "enthalpy_of_reaction_ref": 27.806217057281174, - "enthalpy_of_reaction_abs_error": 2.0770411746634636 - }, - "009403": { - "activation_energy_pred": 104.80838910953025, - "activation_energy_ref": 110.87085212080274, - "activation_energy_abs_error": 6.062463011272484, - "enthalpy_of_reaction_pred": 26.370997775520664, - "enthalpy_of_reaction_ref": 25.61693139912677, - "enthalpy_of_reaction_abs_error": 0.7540663763938937 - }, - "003139": { - "activation_energy_pred": 121.33811786037404, - "activation_energy_ref": 127.8214658521756, - "activation_energy_abs_error": 6.4833479918015655, - "enthalpy_of_reaction_pred": 98.37891014720662, - "enthalpy_of_reaction_ref": 96.70063104800647, - "enthalpy_of_reaction_abs_error": 1.6782790992001537 - }, - "003905": { - "activation_energy_pred": 89.41592371280422, - "activation_energy_ref": 90.92676573520293, - "activation_energy_abs_error": 1.5108420223987196, - "enthalpy_of_reaction_pred": 56.43528644359321, - "enthalpy_of_reaction_ref": 56.03486230742419, - "enthalpy_of_reaction_abs_error": 0.40042413616902195 - }, - "007599": { - "activation_energy_pred": 67.94304038322298, - "activation_energy_ref": 72.59133904683404, - "activation_energy_abs_error": 4.648298663611058, - "enthalpy_of_reaction_pred": 54.27336006745463, - "enthalpy_of_reaction_ref": 52.33089069664129, - "enthalpy_of_reaction_abs_error": 1.9424693708133418 - }, - "004778": { - "activation_energy_pred": 65.13929211418144, - "activation_energy_ref": 66.53434416800155, - "activation_energy_abs_error": 1.395052053820109, - "enthalpy_of_reaction_pred": 26.55115830685827, - "enthalpy_of_reaction_ref": 28.49398630374344, - "enthalpy_of_reaction_abs_error": 1.9428279968851712 - }, - "010976": { - "activation_energy_pred": 65.46583307723631, - "activation_energy_ref": 68.84900539877708, - "activation_energy_abs_error": 3.383172321540769, - "enthalpy_of_reaction_pred": -35.49162467481801, - "enthalpy_of_reaction_ref": -36.36752108117798, - "enthalpy_of_reaction_abs_error": 0.8758964063599706 - }, - "006813": { - "activation_energy_pred": 98.4577303796541, - "activation_energy_ref": 97.72386916875257, - "activation_energy_abs_error": 0.733861210901523, - "enthalpy_of_reaction_pred": 24.614432594913524, - "enthalpy_of_reaction_ref": 24.62247876843321, - "enthalpy_of_reaction_abs_error": 0.008046173519687727 - }, - "009067": { - "activation_energy_pred": 94.74191942068865, - "activation_energy_ref": 93.92319113519625, - "activation_energy_abs_error": 0.8187282854923978, - "enthalpy_of_reaction_pred": 25.109874056099216, - "enthalpy_of_reaction_ref": 24.866588353499537, - "enthalpy_of_reaction_abs_error": 0.2432857025996782 - }, - "008989": { - "activation_energy_pred": 96.6110849333636, - "activation_energy_ref": 99.165602064837, - "activation_energy_abs_error": 2.5545171314734034, - "enthalpy_of_reaction_pred": 88.86418208555551, - "enthalpy_of_reaction_ref": 90.3349167049746, - "enthalpy_of_reaction_abs_error": 1.4707346194190904 - }, - "011098": { - "activation_energy_pred": 95.66524214381934, - "activation_energy_ref": 94.48109309640131, - "activation_energy_abs_error": 1.1841490474180318, - "enthalpy_of_reaction_pred": 84.18000827063224, - "enthalpy_of_reaction_ref": 80.14887104611262, - "enthalpy_of_reaction_abs_error": 4.031137224519625 - }, - "008387": { - "activation_energy_pred": 46.841738149523735, - "activation_energy_ref": 49.3623115933442, - "activation_energy_abs_error": 2.520573443820467, - "enthalpy_of_reaction_pred": -18.151173532940447, - "enthalpy_of_reaction_ref": -19.198358985740924, - "enthalpy_of_reaction_abs_error": 1.047185452800477 - }, - "009255": { - "activation_energy_pred": 66.32159560109721, - "activation_energy_ref": 67.45693987575942, - "activation_energy_abs_error": 1.1353442746622022, - "enthalpy_of_reaction_pred": 28.217643221782055, - "enthalpy_of_reaction_ref": 26.51946763775777, - "enthalpy_of_reaction_abs_error": 1.698175584024284 - }, - "010378": { - "activation_energy_pred": 73.57305698774871, - "activation_energy_ref": 73.03378479115781, - "activation_energy_abs_error": 0.5392721965909004, - "enthalpy_of_reaction_pred": -10.832151947077364, - "enthalpy_of_reaction_ref": -11.966001693712315, - "enthalpy_of_reaction_abs_error": 1.1338497466349509 - }, - "005498": { - "activation_energy_pred": 93.12047463856288, - "activation_energy_ref": 94.3300193803152, - "activation_energy_abs_error": 1.2095447417523246, - "enthalpy_of_reaction_pred": 69.00148350486415, - "enthalpy_of_reaction_ref": 65.6486663473188, - "enthalpy_of_reaction_abs_error": 3.35281715754536 - }, - "001804": { - "activation_energy_pred": 94.53923882293748, - "activation_energy_ref": 95.43355750103365, - "activation_energy_abs_error": 0.8943186780961696, - "enthalpy_of_reaction_pred": 66.50175613246392, - "enthalpy_of_reaction_ref": 55.48543103353586, - "enthalpy_of_reaction_abs_error": 11.016325098928064 - }, - "001038": { - "activation_energy_pred": 84.2025283370167, - "activation_energy_ref": 81.95106275295257, - "activation_energy_abs_error": 2.2514655840641353, - "enthalpy_of_reaction_pred": 74.0684984489053, - "enthalpy_of_reaction_ref": 62.88490425806958, - "enthalpy_of_reaction_abs_error": 11.18359419083572 - }, - "001098": { - "activation_energy_pred": 59.58809574210318, - "activation_energy_ref": 61.70121604940505, - "activation_energy_abs_error": 2.1131203073018696, - "enthalpy_of_reaction_pred": -6.958700523187872, - "enthalpy_of_reaction_ref": -2.9532162286923267, - "enthalpy_of_reaction_abs_error": 4.005484294495545 - }, - "005438": { - "activation_energy_pred": 81.36499996838393, - "activation_energy_ref": 83.44892919319682, - "activation_energy_abs_error": 2.0839292248128913, - "enthalpy_of_reaction_pred": 59.99345693766372, - "enthalpy_of_reaction_ref": 61.89930842121248, - "enthalpy_of_reaction_abs_error": 1.9058514835487586 - }, - "000976": { - "activation_energy_pred": 81.78162119709305, - "activation_energy_ref": 82.772508266964, - "activation_energy_abs_error": 0.9908870698709507, - "enthalpy_of_reaction_pred": 40.84014044911601, - "enthalpy_of_reaction_ref": 37.72964944608975, - "enthalpy_of_reaction_abs_error": 3.1104910030262545 - }, - "008327": { - "activation_energy_pred": 101.67809987743385, - "activation_energy_ref": 103.69316564849578, - "activation_energy_abs_error": 2.015065771061927, - "enthalpy_of_reaction_pred": 87.400377768412, - "enthalpy_of_reaction_ref": 84.59269926659181, - "enthalpy_of_reaction_abs_error": 2.8076785018201917 - }, - "008929": { - "activation_energy_pred": 106.63251448940719, - "activation_energy_ref": 112.96479725607787, - "activation_energy_abs_error": 6.332282766670687, - "enthalpy_of_reaction_pred": 45.80581509429612, - "enthalpy_of_reaction_ref": 47.12669697514502, - "enthalpy_of_reaction_abs_error": 1.3208818808489013 - }, - "011038": { - "activation_energy_pred": 69.63204536458943, - "activation_energy_ref": 71.42852355961804, - "activation_energy_abs_error": 1.7964781950286124, - "enthalpy_of_reaction_pred": -6.7560199254076, - "enthalpy_of_reaction_ref": -6.397574754868401, - "enthalpy_of_reaction_abs_error": 0.35844517053919844 - }, - "007961": { - "activation_energy_pred": 94.04379736172268, - "activation_energy_ref": 94.34442869151826, - "activation_energy_abs_error": 0.3006313297955785, - "enthalpy_of_reaction_pred": 67.92052031678031, - "enthalpy_of_reaction_ref": 65.2787493376527, - "enthalpy_of_reaction_abs_error": 2.641770979127614 - }, - "008115": { - "activation_energy_pred": 78.00951007206459, - "activation_energy_ref": 80.21116384663037, - "activation_energy_abs_error": 2.2016537745657843, - "enthalpy_of_reaction_pred": 61.592381653317716, - "enthalpy_of_reaction_ref": 64.24271303616115, - "enthalpy_of_reaction_abs_error": 2.650331382843433 - }, - "011804": { - "activation_energy_pred": 55.309283122682245, - "activation_energy_ref": 58.36505038102041, - "activation_energy_abs_error": 3.0557672583381645, - "enthalpy_of_reaction_pred": 16.169407688139472, - "enthalpy_of_reaction_ref": 16.358483200368937, - "enthalpy_of_reaction_abs_error": 0.18907551222946495 - }, - "000378": { - "activation_energy_pred": 59.56557567571872, - "activation_energy_ref": 58.887007157638436, - "activation_energy_abs_error": 0.678568518080283, - "enthalpy_of_reaction_pred": 18.151173532940447, - "enthalpy_of_reaction_ref": 13.307441323064268, - "enthalpy_of_reaction_abs_error": 4.84373220987618 - }, - "002877": { - "activation_energy_pred": 90.1027857385634, - "activation_energy_ref": 96.50656163928215, - "activation_energy_abs_error": 6.403775900718756, - "enthalpy_of_reaction_pred": 6.418218929145951, - "enthalpy_of_reaction_ref": -0.5285334521613549, - "enthalpy_of_reaction_abs_error": 6.946752381307306 - }, - "007539": { - "activation_energy_pred": 94.60679902217817, - "activation_energy_ref": 95.3802547773812, - "activation_energy_abs_error": 0.773455755203031, - "enthalpy_of_reaction_pred": 55.06156239210395, - "enthalpy_of_reaction_ref": 54.61405879678205, - "enthalpy_of_reaction_abs_error": 0.44750359532190487 - }, - "008571": { - "activation_energy_pred": 107.39819674761384, - "activation_energy_ref": 108.42355189565569, - "activation_energy_abs_error": 1.0253551480418537, - "enthalpy_of_reaction_pred": 33.43103859756957, - "enthalpy_of_reaction_ref": 32.17667511574109, - "enthalpy_of_reaction_abs_error": 1.2543634818284772 - }, - "003199": { - "activation_energy_pred": 98.43521031321143, - "activation_energy_ref": 123.63832131019444, - "activation_energy_abs_error": 25.203110996983014, - "enthalpy_of_reaction_pred": 66.7044367302151, - "enthalpy_of_reaction_ref": 66.45300695774495, - "enthalpy_of_reaction_abs_error": 0.2514297724701464 - }, - "005860": { - "activation_energy_pred": 102.4437821356405, - "activation_energy_ref": 106.19491788078449, - "activation_energy_abs_error": 3.7511357451439835, - "enthalpy_of_reaction_pred": 26.07823691208614, - "enthalpy_of_reaction_ref": 25.781421957566636, - "enthalpy_of_reaction_abs_error": 0.2968149545195047 - }, - "009691": { - "activation_energy_pred": 80.08135618251981, - "activation_energy_ref": 81.25000812739017, - "activation_energy_abs_error": 1.168651944870362, - "enthalpy_of_reaction_pred": 65.46583307723631, - "enthalpy_of_reaction_ref": 69.00202753170743, - "enthalpy_of_reaction_abs_error": 3.536194454471115 - }, - "002279": { - "activation_energy_pred": 80.6443578430044, - "activation_energy_ref": 81.94215412673657, - "activation_energy_abs_error": 1.2977962837321684, - "enthalpy_of_reaction_pred": 3.197849431366194, - "enthalpy_of_reaction_ref": 1.7084036422311328, - "enthalpy_of_reaction_abs_error": 1.4894457891350612 - }, - "008743": { - "activation_energy_pred": 65.57843340933323, - "activation_energy_ref": 60.01999272807734, - "activation_energy_abs_error": 5.558440681255888, - "enthalpy_of_reaction_pred": -0.3603210626752116, - "enthalpy_of_reaction_ref": -0.862340179446619, - "enthalpy_of_reaction_abs_error": 0.5020191167714074 - }, - "002883": { - "activation_energy_pred": 61.79506225109799, - "activation_energy_ref": 63.63402742531616, - "activation_energy_abs_error": 1.838965174218174, - "enthalpy_of_reaction_pred": 40.06319815770257, - "enthalpy_of_reaction_ref": 40.566049895918695, - "enthalpy_of_reaction_abs_error": 0.5028517382161226 - }, - "003951": { - "activation_energy_pred": 92.85023384157103, - "activation_energy_ref": 97.49817918235203, - "activation_energy_abs_error": 4.647945340781007, - "enthalpy_of_reaction_pred": -0.32654096305486746, - "enthalpy_of_reaction_ref": -1.0519457368645817, - "enthalpy_of_reaction_abs_error": 0.7254047738097142 - }, - "009457": { - "activation_energy_pred": 60.55645859811921, - "activation_energy_ref": 62.53129785050987, - "activation_energy_abs_error": 1.974839252390666, - "enthalpy_of_reaction_pred": 53.05727648088941, - "enthalpy_of_reaction_ref": 53.08998567931121, - "enthalpy_of_reaction_abs_error": 0.032709198421798646 - }, - "008585": { - "activation_energy_pred": 114.3005971047387, - "activation_energy_ref": 114.72608331602532, - "activation_energy_abs_error": 0.4254862112866249, - "enthalpy_of_reaction_pred": 91.53280995611567, - "enthalpy_of_reaction_ref": 82.25731572852237, - "enthalpy_of_reaction_abs_error": 9.275494227593299 - }, - "004348": { - "activation_energy_pred": 83.90976747361128, - "activation_energy_ref": 84.93633354493068, - "activation_energy_abs_error": 1.0265660713193938, - "enthalpy_of_reaction_pred": -0.7882023246202152, - "enthalpy_of_reaction_ref": -1.583887632121332, - "enthalpy_of_reaction_abs_error": 0.7956853075011168 - }, - "004946": { - "activation_energy_pred": 102.5113423349103, - "activation_energy_ref": 103.38193005960784, - "activation_energy_abs_error": 0.8705877246975433, - "enthalpy_of_reaction_pred": 28.150083022541367, - "enthalpy_of_reaction_ref": 28.508196317998227, - "enthalpy_of_reaction_abs_error": 0.3581132954568602 - }, - "001408": { - "activation_energy_pred": 111.42928863645648, - "activation_energy_ref": 115.23555842760834, - "activation_energy_abs_error": 3.8062697911518626, - "enthalpy_of_reaction_pred": 68.93392330562347, - "enthalpy_of_reaction_ref": 67.57914646281279, - "enthalpy_of_reaction_abs_error": 1.3547768428106792 - }, - "005894": { - "activation_energy_pred": 78.50495153325028, - "activation_energy_ref": 80.07516290750937, - "activation_energy_abs_error": 1.5702113742590882, - "enthalpy_of_reaction_pred": 60.99559989324189, - "enthalpy_of_reaction_ref": 63.50288372312207, - "enthalpy_of_reaction_abs_error": 2.50728382988018 - }, - "010748": { - "activation_energy_pred": 102.12850120582152, - "activation_energy_ref": 118.0641711713688, - "activation_energy_abs_error": 15.935669965547277, - "enthalpy_of_reaction_pred": 72.69477439744514, - "enthalpy_of_reaction_ref": 68.87747807533015, - "enthalpy_of_reaction_abs_error": 3.8172963221149985 - }, - "009665": { - "activation_energy_pred": 107.01535561852506, - "activation_energy_ref": 110.93046777771087, - "activation_energy_abs_error": 3.91511215918581, - "enthalpy_of_reaction_pred": 85.48617212288082, - "enthalpy_of_reaction_ref": 84.40963675020612, - "enthalpy_of_reaction_abs_error": 1.076535372674698 - }, - "001850": { - "activation_energy_pred": 111.20408797226264, - "activation_energy_ref": 114.00941550233983, - "activation_energy_abs_error": 2.805327530077193, - "enthalpy_of_reaction_pred": 73.22399595822208, - "enthalpy_of_reaction_ref": 71.55679703355418, - "enthalpy_of_reaction_abs_error": 1.6671989246679004 - }, - "000982": { - "activation_energy_pred": 92.5574729781365, - "activation_energy_ref": 94.8380682884017, - "activation_energy_abs_error": 2.2805953102651983, - "enthalpy_of_reaction_pred": 22.57636658407864, - "enthalpy_of_reaction_ref": 21.486458117928123, - "enthalpy_of_reaction_abs_error": 1.0899084661505185 - }, - "006249": { - "activation_energy_pred": 78.95535286163795, - "activation_energy_ref": 81.4673738872225, - "activation_energy_abs_error": 2.512021025584545, - "enthalpy_of_reaction_pred": 47.674980606971076, - "enthalpy_of_reaction_ref": 47.9557206070167, - "enthalpy_of_reaction_abs_error": 0.2807400000456255 - }, - "009201": { - "activation_energy_pred": 52.60687515253085, - "activation_energy_ref": 57.883091433381196, - "activation_energy_abs_error": 5.276216280850349, - "enthalpy_of_reaction_pred": 46.66157761818613, - "enthalpy_of_reaction_ref": 47.25033114620601, - "enthalpy_of_reaction_abs_error": 0.588753528019879 - }, - "007995": { - "activation_energy_pred": 75.10442150416202, - "activation_energy_ref": 78.45188575412612, - "activation_energy_abs_error": 3.347464249964105, - "enthalpy_of_reaction_pred": 55.51196372046252, - "enthalpy_of_reaction_ref": 54.87406131380703, - "enthalpy_of_reaction_abs_error": 0.6379024066554848 - }, - "003509": { - "activation_energy_pred": 66.7607368962781, - "activation_energy_ref": 68.33968421522877, - "activation_energy_abs_error": 1.578947318950668, - "enthalpy_of_reaction_pred": 55.98488511523465, - "enthalpy_of_reaction_ref": 57.59460074035451, - "enthalpy_of_reaction_abs_error": 1.6097156251198612 - }, - "010922": { - "activation_energy_pred": 101.92582060801215, - "activation_energy_ref": 104.67483641367289, - "activation_energy_abs_error": 2.749015805660747, - "enthalpy_of_reaction_pred": 24.231591465795645, - "enthalpy_of_reaction_ref": 24.18508478894364, - "enthalpy_of_reaction_abs_error": 0.0465066768520046 - }, - "009033": { - "activation_energy_pred": 58.16933155778679, - "activation_energy_ref": 55.57810897115269, - "activation_energy_abs_error": 2.591222586634103, - "enthalpy_of_reaction_pred": 26.370997775520664, - "enthalpy_of_reaction_ref": 26.068188505683793, - "enthalpy_of_reaction_abs_error": 0.30280926983687095 - }, - "006847": { - "activation_energy_pred": 87.44541790123913, - "activation_energy_ref": 87.57563120537088, - "activation_energy_abs_error": 0.13021330413175747, - "enthalpy_of_reaction_pred": 49.071224724903004, - "enthalpy_of_reaction_ref": 43.31558565568412, - "enthalpy_of_reaction_abs_error": 5.755639069218887 - }, - "011651": { - "activation_energy_pred": 126.92309433207265, - "activation_energy_ref": 128.53258692158852, - "activation_energy_abs_error": 1.6094925895158667, - "enthalpy_of_reaction_pred": 89.58482421096414, - "enthalpy_of_reaction_ref": 91.529899016954, - "enthalpy_of_reaction_abs_error": 1.9450748059898615 - }, - "010783": { - "activation_energy_pred": 81.59020063254866, - "activation_energy_ref": 84.81133177975425, - "activation_energy_abs_error": 3.221131147205597, - "enthalpy_of_reaction_pred": 52.67443535180064, - "enthalpy_of_reaction_ref": 51.21724182990147, - "enthalpy_of_reaction_abs_error": 1.4571935218991712 - }, - "007734": { - "activation_energy_pred": 123.83784523277427, - "activation_energy_ref": 126.97347681384417, - "activation_energy_abs_error": 3.1356315810699016, - "enthalpy_of_reaction_pred": 63.956988627207465, - "enthalpy_of_reaction_ref": 65.60000512292027, - "enthalpy_of_reaction_abs_error": 1.6430164957128 - }, - "002246": { - "activation_energy_pred": 74.98056113885832, - "activation_energy_ref": 75.91273772355635, - "activation_energy_abs_error": 0.932176584698027, - "enthalpy_of_reaction_pred": -13.275579153414583, - "enthalpy_of_reaction_ref": -13.954907519946573, - "enthalpy_of_reaction_abs_error": 0.6793283665319905 - }, - "003394": { - "activation_energy_pred": 75.76876346347854, - "activation_energy_ref": 77.35931354932836, - "activation_energy_abs_error": 1.5905500858498272, - "enthalpy_of_reaction_pred": 52.35915442192345, - "enthalpy_of_reaction_ref": 53.36941005309927, - "enthalpy_of_reaction_abs_error": 1.0102556311758235 - }, - "000511": { - "activation_energy_pred": 99.45987333526136, - "activation_energy_ref": 101.56392749916995, - "activation_energy_abs_error": 2.104054163908586, - "enthalpy_of_reaction_pred": 92.19715191543219, - "enthalpy_of_reaction_ref": 92.61880970405764, - "enthalpy_of_reaction_abs_error": 0.42165778862545267 - }, - "005063": { - "activation_energy_pred": 62.76342510705581, - "activation_energy_ref": 65.12359197830665, - "activation_energy_abs_error": 2.36016687125084, - "enthalpy_of_reaction_pred": -8.264864375436446, - "enthalpy_of_reaction_ref": -5.870069414231693, - "enthalpy_of_reaction_abs_error": 2.3947949612047523 - }, - "000723": { - "activation_energy_pred": 80.40789714560378, - "activation_energy_ref": 81.52184835914522, - "activation_energy_abs_error": 1.1139512135414407, - "enthalpy_of_reaction_pred": 63.70926789662917, - "enthalpy_of_reaction_ref": 64.16972502734279, - "enthalpy_of_reaction_abs_error": 0.46045713071362115 - }, - "004383": { - "activation_energy_pred": 84.47276913403766, - "activation_energy_ref": 86.45580312755192, - "activation_energy_abs_error": 1.9830339935142547, - "enthalpy_of_reaction_pred": 48.85728409391595, - "enthalpy_of_reaction_ref": 47.977761311718496, - "enthalpy_of_reaction_abs_error": 0.8795227821974549 - }, - "005251": { - "activation_energy_pred": 58.42831232160097, - "activation_energy_ref": 58.283549579035025, - "activation_energy_abs_error": 0.1447627425659448, - "enthalpy_of_reaction_pred": 40.412259187171, - "enthalpy_of_reaction_ref": 37.27306083106669, - "enthalpy_of_reaction_abs_error": 3.139198356104316 - }, - "002848": { - "activation_energy_pred": 85.70011275383877, - "activation_energy_ref": 86.78482572280336, - "activation_energy_abs_error": 1.0847129689645953, - "enthalpy_of_reaction_pred": 70.42024768918054, - "enthalpy_of_reaction_ref": 69.66089695587289, - "enthalpy_of_reaction_abs_error": 0.7593507333076559 - }, - "011463": { - "activation_energy_pred": 71.38861054516747, - "activation_energy_ref": 76.2147442799469, - "activation_energy_abs_error": 4.826133734779432, - "enthalpy_of_reaction_pred": -5.4048159403319005, - "enthalpy_of_reaction_ref": -2.9723538236285094, - "enthalpy_of_reaction_abs_error": 2.432462116703391 - }, - "007506": { - "activation_energy_pred": 78.1896706034313, - "activation_energy_ref": 92.34417498446419, - "activation_energy_abs_error": 14.154504381032893, - "enthalpy_of_reaction_pred": 53.03475641447585, - "enthalpy_of_reaction_ref": 54.57239016125095, - "enthalpy_of_reaction_abs_error": 1.5376337467751 - }, - "002074": { - "activation_energy_pred": 109.93170421963441, - "activation_energy_ref": 110.66783524310449, - "activation_energy_abs_error": 0.7361310234700795, - "enthalpy_of_reaction_pred": 33.38599846474244, - "enthalpy_of_reaction_ref": 31.206120868679136, - "enthalpy_of_reaction_abs_error": 2.1798775960633066 - }, - "001295": { - "activation_energy_pred": 105.70919176624739, - "activation_energy_ref": 105.90170624587336, - "activation_energy_abs_error": 0.19251447962597013, - "enthalpy_of_reaction_pred": 11.169952943339013, - "enthalpy_of_reaction_ref": 10.666308762185508, - "enthalpy_of_reaction_abs_error": 0.5036441811535042 - }, - "000347": { - "activation_energy_pred": 74.91300093958853, - "activation_energy_ref": 75.87994251091732, - "activation_energy_abs_error": 0.966941571328789, - "enthalpy_of_reaction_pred": 65.2293723798357, - "enthalpy_of_reaction_ref": 68.68555261546862, - "enthalpy_of_reaction_abs_error": 3.456180235632928 - }, - "005635": { - "activation_energy_pred": 53.721618440235034, - "activation_energy_ref": 56.15516201878199, - "activation_energy_abs_error": 2.43354357854696, - "enthalpy_of_reaction_pred": 17.982273034809623, - "enthalpy_of_reaction_ref": 13.856491196638672, - "enthalpy_of_reaction_abs_error": 4.125781838170951 - }, - "007162": { - "activation_energy_pred": 109.60516325657954, - "activation_energy_ref": 114.65562762162881, - "activation_energy_abs_error": 5.050464365049265, - "enthalpy_of_reaction_pred": 71.81649180711247, - "enthalpy_of_reaction_ref": 61.798028646822786, - "enthalpy_of_reaction_abs_error": 10.018463160289684 - }, - "008916": { - "activation_energy_pred": 76.47814555565128, - "activation_energy_ref": 73.48335276771104, - "activation_energy_abs_error": 2.9947927879402414, - "enthalpy_of_reaction_pred": 31.325412387493998, - "enthalpy_of_reaction_ref": 32.73335939485696, - "enthalpy_of_reaction_abs_error": 1.4079470073629636 - }, - "011007": { - "activation_energy_pred": 91.56659005573601, - "activation_energy_ref": 92.37579939002171, - "activation_energy_abs_error": 0.809209334285697, - "enthalpy_of_reaction_pred": 30.24444919943926, - "enthalpy_of_reaction_ref": 29.343316518032225, - "enthalpy_of_reaction_abs_error": 0.9011326814070344 - }, - "002410": { - "activation_energy_pred": 62.74090504067135, - "activation_energy_ref": 64.2592295241484, - "activation_energy_abs_error": 1.5183244834770449, - "enthalpy_of_reaction_pred": 35.32272417671629, - "enthalpy_of_reaction_ref": 35.03429479766055, - "enthalpy_of_reaction_abs_error": 0.2884293790557422 - }, - "007350": { - "activation_energy_pred": 37.13558952335734, - "activation_energy_ref": 40.77922621436301, - "activation_energy_abs_error": 3.6436366910056677, - "enthalpy_of_reaction_pred": -8.51258510601474, - "enthalpy_of_reaction_ref": -8.860946375643834, - "enthalpy_of_reaction_abs_error": 0.34836126962909475 - }, - "006282": { - "activation_energy_pred": 87.69313863184652, - "activation_energy_ref": 88.0257667642145, - "activation_energy_abs_error": 0.3326281323679723, - "enthalpy_of_reaction_pred": 57.17844863541541, - "enthalpy_of_reaction_ref": 58.57198454919853, - "enthalpy_of_reaction_abs_error": 1.3935359137831256 - }, - "011235": { - "activation_energy_pred": 88.39126069078338, - "activation_energy_ref": 89.03076607178082, - "activation_energy_abs_error": 0.6395053809974343, - "enthalpy_of_reaction_pred": 47.78758093906799, - "enthalpy_of_reaction_ref": 47.22941895449185, - "enthalpy_of_reaction_abs_error": 0.5581619845761452 - }, - "008318": { - "activation_energy_pred": 56.7505673734413, - "activation_energy_ref": 53.9454085083853, - "activation_energy_abs_error": 2.8051588650560006, - "enthalpy_of_reaction_pred": 21.258942698623287, - "enthalpy_of_reaction_ref": 17.286500213231193, - "enthalpy_of_reaction_abs_error": 3.9724424853920937 - }, - "002622": { - "activation_energy_pred": 81.68028089823201, - "activation_energy_ref": 83.45625881737215, - "activation_energy_abs_error": 1.7759779191401321, - "enthalpy_of_reaction_pred": 27.238020332617452, - "enthalpy_of_reaction_ref": 25.848646668571746, - "enthalpy_of_reaction_abs_error": 1.3893736640457064 - }, - "000175": { - "activation_energy_pred": 94.42663849084056, - "activation_energy_ref": 104.86480065557407, - "activation_energy_abs_error": 10.438162164733512, - "enthalpy_of_reaction_pred": 59.85833653915324, - "enthalpy_of_reaction_ref": 61.67586002405733, - "enthalpy_of_reaction_abs_error": 1.8175234849040862 - }, - "005407": { - "activation_energy_pred": 78.87653262916137, - "activation_energy_ref": 82.32815495666, - "activation_energy_abs_error": 3.451622327498626, - "enthalpy_of_reaction_pred": 71.21971004703664, - "enthalpy_of_reaction_ref": 75.83351346309064, - "enthalpy_of_reaction_abs_error": 4.613803416053997 - }, - "000949": { - "activation_energy_pred": 70.53284802129201, - "activation_energy_ref": 70.68996112539025, - "activation_energy_abs_error": 0.15711310409824364, - "enthalpy_of_reaction_pred": 66.4229359000019, - "enthalpy_of_reaction_ref": 65.52317104593385, - "enthalpy_of_reaction_abs_error": 0.899764854068053 - }, - "001261": { - "activation_energy_pred": 83.72960694224457, - "activation_energy_ref": 84.82974140101578, - "activation_energy_abs_error": 1.1001344587712083, - "enthalpy_of_reaction_pred": 77.64918900938937, - "enthalpy_of_reaction_ref": 78.5769788219186, - "enthalpy_of_reaction_abs_error": 0.9277898125292268 - }, - "004713": { - "activation_energy_pred": 82.4234430900251, - "activation_energy_ref": 83.88190845542704, - "activation_energy_abs_error": 1.4584653654019348, - "enthalpy_of_reaction_pred": 70.17252695860225, - "enthalpy_of_reaction_ref": 68.11864947044523, - "enthalpy_of_reaction_abs_error": 2.0538774881570134 - }, - "007196": { - "activation_energy_pred": 84.40520893479697, - "activation_energy_ref": 87.2764135520265, - "activation_energy_abs_error": 2.871204617229523, - "enthalpy_of_reaction_pred": 53.3725574107375, - "enthalpy_of_reaction_ref": 50.79229456317262, - "enthalpy_of_reaction_abs_error": 2.5802628475648817 - }, - "010121": { - "activation_energy_pred": 61.43474118842278, - "activation_energy_ref": 75.35131179477321, - "activation_energy_abs_error": 13.916570606350433, - "enthalpy_of_reaction_pred": 20.650900905340677, - "enthalpy_of_reaction_ref": 23.012919787375722, - "enthalpy_of_reaction_abs_error": 2.362018882035045 - }, - "009830": { - "activation_energy_pred": 88.256140292302, - "activation_energy_ref": 91.03137563954806, - "activation_energy_abs_error": 2.7752353472460527, - "enthalpy_of_reaction_pred": 76.1628646258032, - "enthalpy_of_reaction_ref": 77.07335071536363, - "enthalpy_of_reaction_abs_error": 0.9104860895604361 - }, - "006044": { - "activation_energy_pred": 125.34668968277401, - "activation_energy_ref": 126.32729958413984, - "activation_energy_abs_error": 0.980609901365824, - "enthalpy_of_reaction_pred": 62.17790338018676, - "enthalpy_of_reaction_ref": 61.83754210121697, - "enthalpy_of_reaction_abs_error": 0.3403612789697945 - }, - "003536": { - "activation_energy_pred": 117.4984465361049, - "activation_energy_ref": 118.11721360401134, - "activation_energy_abs_error": 0.6187670679064468, - "enthalpy_of_reaction_pred": 82.00682186128688, - "enthalpy_of_reaction_ref": 84.3588064138894, - "enthalpy_of_reaction_abs_error": 2.3519845526025165 - }, - "006878": { - "activation_energy_pred": 70.42024768918054, - "activation_energy_ref": 72.97771060929517, - "activation_energy_abs_error": 2.557462920114631, - "enthalpy_of_reaction_pred": 8.985506500786869, - "enthalpy_of_reaction_ref": 13.361347710655537, - "enthalpy_of_reaction_abs_error": 4.375841209868668 - }, - "010313": { - "activation_energy_pred": 130.41370462684426, - "activation_energy_ref": 134.44184135171236, - "activation_energy_abs_error": 4.028136724868091, - "enthalpy_of_reaction_pred": 34.95114308077609, - "enthalpy_of_reaction_ref": 34.823362076538615, - "enthalpy_of_reaction_abs_error": 0.12778100423747674 - }, - "006276": { - "activation_energy_pred": 77.46902847805177, - "activation_energy_ref": 84.61532662989339, - "activation_energy_abs_error": 7.14629815184162, - "enthalpy_of_reaction_pred": 62.290503712312784, - "enthalpy_of_reaction_ref": 61.950694228871725, - "enthalpy_of_reaction_abs_error": 0.33980948344105855 - }, - "003704": { - "activation_energy_pred": 115.5279407245398, - "activation_energy_ref": 118.89457319054054, - "activation_energy_abs_error": 3.3666324660007376, - "enthalpy_of_reaction_pred": 84.2700885362865, - "enthalpy_of_reaction_ref": 85.17345612606732, - "enthalpy_of_reaction_abs_error": 0.903367589780828 - }, - "001053": { - "activation_energy_pred": 76.02774422729271, - "activation_energy_ref": 78.61234073655214, - "activation_energy_abs_error": 2.584596509259427, - "enthalpy_of_reaction_pred": 60.28621780106914, - "enthalpy_of_reaction_ref": 62.118980529281544, - "enthalpy_of_reaction_abs_error": 1.8327627282124013 - }, - "000181": { - "activation_energy_pred": 86.78107594192261, - "activation_energy_ref": 86.99852933749207, - "activation_energy_abs_error": 0.2174533955694642, - "enthalpy_of_reaction_pred": 79.64221488739713, - "enthalpy_of_reaction_ref": 80.06050861653057, - "enthalpy_of_reaction_abs_error": 0.4182937291334383 - }, - "004521": { - "activation_energy_pred": 69.92480622799485, - "activation_energy_ref": 68.54476729332237, - "activation_energy_abs_error": 1.3800389346724842, - "enthalpy_of_reaction_pred": -18.78173539263662, - "enthalpy_of_reaction_ref": -20.445426590158604, - "enthalpy_of_reaction_abs_error": 1.6636911975219846 - }, - "006612": { - "activation_energy_pred": 66.34411566753988, - "activation_energy_ref": 67.91780082616606, - "activation_energy_abs_error": 1.5736851586261764, - "enthalpy_of_reaction_pred": 11.59783420531312, - "enthalpy_of_reaction_ref": 12.306060548697133, - "enthalpy_of_reaction_abs_error": 0.7082263433840126 - }, - "010777": { - "activation_energy_pred": 107.21803621627623, - "activation_energy_ref": 109.45719832740724, - "activation_energy_abs_error": 2.2391621111310087, - "enthalpy_of_reaction_pred": 86.94997644005343, - "enthalpy_of_reaction_ref": 87.19687384256395, - "enthalpy_of_reaction_abs_error": 0.24689740251051262 - }, - "008788": { - "activation_energy_pred": 86.07169384974986, - "activation_energy_ref": 87.56091761472635, - "activation_energy_abs_error": 1.4892237649764866, - "enthalpy_of_reaction_pred": 30.649810394941596, - "enthalpy_of_reaction_ref": 30.234289639920462, - "enthalpy_of_reaction_abs_error": 0.4155207550211344 - }, - "003360": { - "activation_energy_pred": 84.81057013029931, - "activation_energy_ref": 87.04064996805391, - "activation_energy_abs_error": 2.2300798377546016, - "enthalpy_of_reaction_pred": 73.79825765188434, - "enthalpy_of_reaction_ref": 75.82521050903597, - "enthalpy_of_reaction_abs_error": 2.0269528571516275 - }, - "004979": { - "activation_energy_pred": 114.64965813423623, - "activation_energy_ref": 121.03233768724022, - "activation_energy_abs_error": 6.382679553003982, - "enthalpy_of_reaction_pred": 57.9216108272085, - "enthalpy_of_reaction_ref": 57.520356959605124, - "enthalpy_of_reaction_abs_error": 0.4012538676033728 - }, - "001437": { - "activation_energy_pred": 54.52108079806203, - "activation_energy_ref": 54.31150486395927, - "activation_energy_abs_error": 0.20957593410275877, - "enthalpy_of_reaction_pred": 18.466454462788533, - "enthalpy_of_reaction_ref": 18.086973420111462, - "enthalpy_of_reaction_abs_error": 0.37948104267707095 - }, - "004145": { - "activation_energy_pred": 70.80308881829842, - "activation_energy_ref": 71.8875104530307, - "activation_energy_abs_error": 1.08442163473228, - "enthalpy_of_reaction_pred": 33.84765982630779, - "enthalpy_of_reaction_ref": 25.536909699672833, - "enthalpy_of_reaction_abs_error": 8.310750126634957 - }, - "005097": { - "activation_energy_pred": 78.42613130081736, - "activation_energy_ref": 80.87803621255443, - "activation_energy_abs_error": 2.451904911737074, - "enthalpy_of_reaction_pred": 71.15214984779595, - "enthalpy_of_reaction_ref": 71.80140555143589, - "enthalpy_of_reaction_abs_error": 0.6492557036399376 - }, - "001605": { - "activation_energy_pred": 119.96439380888478, - "activation_energy_ref": 121.33679975080304, - "activation_energy_abs_error": 1.3724059419182595, - "enthalpy_of_reaction_pred": -6.8461001910909545, - "enthalpy_of_reaction_ref": -7.852866624161834, - "enthalpy_of_reaction_abs_error": 1.0067664330708794 - }, - "004377": { - "activation_energy_pred": 87.76069883108721, - "activation_energy_ref": 89.59161626064451, - "activation_energy_abs_error": 1.830917429557303, - "enthalpy_of_reaction_pred": 16.349568219506182, - "enthalpy_of_reaction_ref": 17.479917953314725, - "enthalpy_of_reaction_abs_error": 1.1303497338085435 - }, - "011497": { - "activation_energy_pred": 71.99665233845008, - "activation_energy_ref": 76.91006955591729, - "activation_energy_abs_error": 4.913417217467213, - "enthalpy_of_reaction_pred": 64.47495015483582, - "enthalpy_of_reaction_ref": 69.83566147560487, - "enthalpy_of_reaction_abs_error": 5.360711320769042 - }, - "006420": { - "activation_energy_pred": 114.53705780213932, - "activation_energy_ref": 114.84892218167079, - "activation_energy_abs_error": 0.31186437953147106, - "enthalpy_of_reaction_pred": 72.965015194437, - "enthalpy_of_reaction_ref": 70.80862228409387, - "enthalpy_of_reaction_abs_error": 2.156392910343129 - }, - "010545": { - "activation_energy_pred": 84.56284939972102, - "activation_energy_ref": 87.99194915036787, - "activation_energy_abs_error": 3.4290997506468557, - "enthalpy_of_reaction_pred": 15.58388596129953, - "enthalpy_of_reaction_ref": 16.082881676935358, - "enthalpy_of_reaction_abs_error": 0.4989957156358287 - }, - "009468": { - "activation_energy_pred": 66.86207719516824, - "activation_energy_ref": 66.54361380034243, - "activation_energy_abs_error": 0.31846339482581243, - "enthalpy_of_reaction_pred": -3.445570161944488, - "enthalpy_of_reaction_ref": -1.763679067225894, - "enthalpy_of_reaction_abs_error": 1.681891094718594 - }, - "002080": { - "activation_energy_pred": 96.9826660292747, - "activation_energy_ref": 99.08866532731918, - "activation_energy_abs_error": 2.1059992980444804, - "enthalpy_of_reaction_pred": 88.42504079040373, - "enthalpy_of_reaction_ref": 88.89189678701223, - "enthalpy_of_reaction_abs_error": 0.4668559966085013 - }, - "003152": { - "activation_energy_pred": 79.68725502022426, - "activation_energy_ref": 83.93414334615227, - "activation_energy_abs_error": 4.246888325928012, - "enthalpy_of_reaction_pred": 55.748424417863134, - "enthalpy_of_reaction_ref": 55.196852363675134, - "enthalpy_of_reaction_abs_error": 0.551572054188 - }, - "010119": { - "activation_energy_pred": 88.41378075719695, - "activation_energy_ref": 93.3003066170204, - "activation_energy_abs_error": 4.8865258598234504, - "enthalpy_of_reaction_pred": 73.86581785115413, - "enthalpy_of_reaction_ref": 75.99798714151257, - "enthalpy_of_reaction_abs_error": 2.1321692903584335 - }, - "009808": { - "activation_energy_pred": 94.42663849081146, - "activation_energy_ref": 98.94849728618283, - "activation_energy_abs_error": 4.521858795371372, - "enthalpy_of_reaction_pred": 4.7742540806066245, - "enthalpy_of_reaction_ref": 2.9028897824464366, - "enthalpy_of_reaction_abs_error": 1.871364298160188 - }, - "010925": { - "activation_energy_pred": 124.5584873581829, - "activation_energy_ref": 126.76774394974927, - "activation_energy_abs_error": 2.2092565915663727, - "enthalpy_of_reaction_pred": 71.14088981458917, - "enthalpy_of_reaction_ref": 70.51358384368359, - "enthalpy_of_reaction_abs_error": 0.6273059709055815 - }, - "007992": { - "activation_energy_pred": 70.09370672615478, - "activation_energy_ref": 72.91810085103498, - "activation_energy_abs_error": 2.8243941248802003, - "enthalpy_of_reaction_pred": 26.010676712845452, - "enthalpy_of_reaction_ref": 28.807896965387044, - "enthalpy_of_reaction_abs_error": 2.7972202525415923 - }, - "006840": { - "activation_energy_pred": 70.17252695860225, - "activation_energy_ref": 70.29658128638403, - "activation_energy_abs_error": 0.12405432778177783, - "enthalpy_of_reaction_pred": 3.4906102948007174, - "enthalpy_of_reaction_ref": 3.1535493112460244, - "enthalpy_of_reaction_abs_error": 0.33706098355469294 - }, - "009034": { - "activation_energy_pred": 90.19286600424675, - "activation_energy_ref": 113.18788634130033, - "activation_energy_abs_error": 22.995020337053575, - "enthalpy_of_reaction_pred": 6.440738995559514, - "enthalpy_of_reaction_ref": 5.193981569958851, - "enthalpy_of_reaction_abs_error": 1.2467574256006628 - }, - "001259": { - "activation_energy_pred": 90.68830746543244, - "activation_energy_ref": 91.38630784896668, - "activation_energy_abs_error": 0.6980003835342359, - "enthalpy_of_reaction_pred": 79.77733528590761, - "enthalpy_of_reaction_ref": 79.03550280162017, - "enthalpy_of_reaction_abs_error": 0.7418324842874426 - }, - "001857": { - "activation_energy_pred": 106.4410939248337, - "activation_energy_ref": 110.32089888458722, - "activation_energy_abs_error": 3.8798049597535282, - "enthalpy_of_reaction_pred": -5.371035840711556, - "enthalpy_of_reaction_ref": -4.5425192046386655, - "enthalpy_of_reaction_abs_error": 0.8285166360728908 - }, - "000985": { - "activation_energy_pred": 63.866908361553214, - "activation_energy_ref": 63.402103320724564, - "activation_energy_abs_error": 0.4648050408286508, - "enthalpy_of_reaction_pred": 67.35751865635393, - "enthalpy_of_reaction_ref": 61.68171016918495, - "enthalpy_of_reaction_abs_error": 5.675808487168979 - }, - "004519": { - "activation_energy_pred": 56.66048710778705, - "activation_energy_ref": 61.73425279054209, - "activation_energy_abs_error": 5.073765682755038, - "enthalpy_of_reaction_pred": 37.47339051961899, - "enthalpy_of_reaction_ref": 35.9959665228962, - "enthalpy_of_reaction_abs_error": 1.4774239967227913 - }, - "009206": { - "activation_energy_pred": 61.00685992644867, - "activation_energy_ref": 62.462071258894866, - "activation_energy_abs_error": 1.455211332446197, - "enthalpy_of_reaction_pred": -10.088989755284274, - "enthalpy_of_reaction_ref": -8.752491909195669, - "enthalpy_of_reaction_abs_error": 1.336497846088605 - }, - "004941": { - "activation_energy_pred": 71.3660904787539, - "activation_energy_ref": 73.87333169375779, - "activation_energy_abs_error": 2.507241215003887, - "enthalpy_of_reaction_pred": 62.054043014883064, - "enthalpy_of_reaction_ref": 65.8894860885921, - "enthalpy_of_reaction_abs_error": 3.8354430737090297 - }, - "005893": { - "activation_energy_pred": 46.22243632300524, - "activation_energy_ref": 46.41548566988786, - "activation_energy_abs_error": 0.1930493468826171, - "enthalpy_of_reaction_pred": 12.678797393338755, - "enthalpy_of_reaction_ref": 13.466321946994867, - "enthalpy_of_reaction_abs_error": 0.7875245536561124 - }, - "009662": { - "activation_energy_pred": 75.62238303179038, - "activation_energy_ref": 76.53167426603613, - "activation_energy_abs_error": 0.9092912342457566, - "enthalpy_of_reaction_pred": 44.45461110922042, - "enthalpy_of_reaction_ref": 45.80744193846476, - "enthalpy_of_reaction_abs_error": 1.3528308292443398 - }, - "003358": { - "activation_energy_pred": 43.4862482532335, - "activation_energy_ref": 44.133516928501194, - "activation_energy_abs_error": 0.6472686752676964, - "enthalpy_of_reaction_pred": -7.161381120909937, - "enthalpy_of_reaction_ref": -5.700282174046151, - "enthalpy_of_reaction_abs_error": 1.4610989468637854 - }, - "006418": { - "activation_energy_pred": 64.13714915857418, - "activation_energy_ref": 61.54984100328875, - "activation_energy_abs_error": 2.5873081552854273, - "enthalpy_of_reaction_pred": -6.913660390331643, - "enthalpy_of_reaction_ref": -9.560637423128355, - "enthalpy_of_reaction_abs_error": 2.6469770327967126 - }, - "002884": { - "activation_energy_pred": 66.92963739440893, - "activation_energy_ref": 68.24635918988497, - "activation_energy_abs_error": 1.3167217954760417, - "enthalpy_of_reaction_pred": 64.94787154963706, - "enthalpy_of_reaction_ref": 65.58932227652986, - "enthalpy_of_reaction_abs_error": 0.6414507268927991 - }, - "003956": { - "activation_energy_pred": 74.66528020898113, - "activation_energy_ref": 76.35581536992686, - "activation_energy_abs_error": 1.6905351609457284, - "enthalpy_of_reaction_pred": 37.18062965615536, - "enthalpy_of_reaction_ref": 39.07968633141718, - "enthalpy_of_reaction_abs_error": 1.8990566752618179 - }, - "009450": { - "activation_energy_pred": 63.30390670109773, - "activation_energy_ref": 62.703054529149085, - "activation_energy_abs_error": 0.6008521719486453, - "enthalpy_of_reaction_pred": -9.368347629904747, - "enthalpy_of_reaction_ref": -10.58839047444053, - "enthalpy_of_reaction_abs_error": 1.220042844535783 - }, - "008582": { - "activation_energy_pred": 48.260502333869226, - "activation_energy_ref": 48.28571126109455, - "activation_energy_abs_error": 0.02520892722532153, - "enthalpy_of_reaction_pred": 13.455739684781292, - "enthalpy_of_reaction_ref": 13.768193902564235, - "enthalpy_of_reaction_abs_error": 0.3124542177829426 - }, - "000529": { - "activation_energy_pred": 62.819725273089716, - "activation_energy_ref": 65.42141812940827, - "activation_energy_abs_error": 2.60169285631855, - "enthalpy_of_reaction_pred": 62.09908314773929, - "enthalpy_of_reaction_ref": 63.323031168518355, - "enthalpy_of_reaction_abs_error": 1.223948020779062 - }, - "005867": { - "activation_energy_pred": 49.949507315206574, - "activation_energy_ref": 50.32280504409573, - "activation_energy_abs_error": 0.37329772888915613, - "enthalpy_of_reaction_pred": 0.5404815940419212, - "enthalpy_of_reaction_ref": 1.3872018855181523, - "enthalpy_of_reaction_abs_error": 0.8467202914762311 - }, - "004189": { - "activation_energy_pred": 98.15370948301279, - "activation_energy_ref": 110.57449013748555, - "activation_energy_abs_error": 12.420780654472765, - "enthalpy_of_reaction_pred": 14.469142673566239, - "enthalpy_of_reaction_ref": 16.734518678218592, - "enthalpy_of_reaction_abs_error": 2.265376004652353 - }, - "011669": { - "activation_energy_pred": 92.35479238035623, - "activation_energy_ref": 96.68593534137472, - "activation_energy_abs_error": 4.331142961018486, - "enthalpy_of_reaction_pred": 10.899712146318052, - "enthalpy_of_reaction_ref": 6.720314662728924, - "enthalpy_of_reaction_abs_error": 4.179397483589128 - }, - "009696": { - "activation_energy_pred": 87.22021723704529, - "activation_energy_ref": 102.54413183752331, - "activation_energy_abs_error": 15.32391460047802, - "enthalpy_of_reaction_pred": 80.35159697954077, - "enthalpy_of_reaction_ref": 83.37209235521732, - "enthalpy_of_reaction_abs_error": 3.0204953756765462 - }, - "008744": { - "activation_energy_pred": 45.490534164448036, - "activation_energy_ref": 46.51076821095194, - "activation_energy_abs_error": 1.0202340465039015, - "enthalpy_of_reaction_pred": 21.236422632209724, - "enthalpy_of_reaction_ref": 23.32295175039326, - "enthalpy_of_reaction_abs_error": 2.0865291181835346 - }, - "002870": { - "activation_energy_pred": 82.69368388701696, - "activation_energy_ref": 84.61368883025716, - "activation_energy_abs_error": 1.920004943240201, - "enthalpy_of_reaction_pred": 27.42944089716184, - "enthalpy_of_reaction_ref": 26.242662237404147, - "enthalpy_of_reaction_abs_error": 1.1867786597576924 - }, - "010589": { - "activation_energy_pred": 71.1859299474163, - "activation_energy_ref": 72.3391479557904, - "activation_energy_abs_error": 1.1532180083740968, - "enthalpy_of_reaction_pred": 20.695941038196906, - "enthalpy_of_reaction_ref": 19.475044720020378, - "enthalpy_of_reaction_abs_error": 1.2208963181765284 - }, - "008576": { - "activation_energy_pred": 86.30815454712138, - "activation_energy_ref": 88.23988786092377, - "activation_energy_abs_error": 1.9317333138023969, - "enthalpy_of_reaction_pred": 63.08996607013978, - "enthalpy_of_reaction_ref": 62.01418908647611, - "enthalpy_of_reaction_abs_error": 1.0757769836636726 - }, - "005269": { - "activation_energy_pred": 80.75695817510132, - "activation_energy_ref": 82.15259494326892, - "activation_energy_abs_error": 1.3956367681676056, - "enthalpy_of_reaction_pred": 25.39137488635606, - "enthalpy_of_reaction_ref": 28.85148847819073, - "enthalpy_of_reaction_abs_error": 3.46011359183467 - }, - "006088": { - "activation_energy_pred": 72.67225433100248, - "activation_energy_ref": 75.19788435345981, - "activation_energy_abs_error": 2.525630022457335, - "enthalpy_of_reaction_pred": 26.4723380744108, - "enthalpy_of_reaction_ref": 30.929590192012256, - "enthalpy_of_reaction_abs_error": 4.457252117601456 - }, - "008112": { - "activation_energy_pred": 116.78906444393215, - "activation_energy_ref": 115.56361917639151, - "activation_energy_abs_error": 1.2254452675406355, - "enthalpy_of_reaction_pred": 107.03787568490952, - "enthalpy_of_reaction_ref": 99.72321549724438, - "enthalpy_of_reaction_abs_error": 7.31466018766514 - }, - "007966": { - "activation_energy_pred": 74.81166064069839, - "activation_energy_ref": 73.64998332160758, - "activation_energy_abs_error": 1.1616773190908134, - "enthalpy_of_reaction_pred": 8.940466367959743, - "enthalpy_of_reaction_ref": 7.4657628836575896, - "enthalpy_of_reaction_abs_error": 1.4747034843021538 - }, - "002428": { - "activation_energy_pred": 83.02022485010093, - "activation_energy_ref": 85.48020878736861, - "activation_energy_abs_error": 2.4599839372676797, - "enthalpy_of_reaction_pred": 68.77628284069942, - "enthalpy_of_reaction_ref": 67.1249129534699, - "enthalpy_of_reaction_abs_error": 1.6513698872295208 - }, - "011803": { - "activation_energy_pred": 88.27866035868647, - "activation_energy_ref": 91.80643383512506, - "activation_energy_abs_error": 3.527773476438597, - "enthalpy_of_reaction_pred": 78.25723080267198, - "enthalpy_of_reaction_ref": 76.6308359450486, - "enthalpy_of_reaction_abs_error": 1.6263948576233815 - }, - "000971": { - "activation_energy_pred": 107.70221764425514, - "activation_energy_ref": 110.00294800332631, - "activation_energy_abs_error": 2.300730359071167, - "enthalpy_of_reaction_pred": 63.69800786342239, - "enthalpy_of_reaction_ref": 62.91577075768146, - "enthalpy_of_reaction_abs_error": 0.7822371057409327 - }, - "007368": { - "activation_energy_pred": 60.60149873094633, - "activation_energy_ref": 61.46826602963847, - "activation_energy_abs_error": 0.8667672986921389, - "enthalpy_of_reaction_pred": 10.426790751545923, - "enthalpy_of_reaction_ref": 6.555745100893546, - "enthalpy_of_reaction_abs_error": 3.871045650652377 - }, - "008320": { - "activation_energy_pred": 73.97841818325105, - "activation_energy_ref": 76.16408399870852, - "activation_energy_abs_error": 2.185665815457469, - "enthalpy_of_reaction_pred": 39.410116231563734, - "enthalpy_of_reaction_ref": 34.9371842588007, - "enthalpy_of_reaction_abs_error": 4.4729319727630354 - }, - "001602": { - "activation_energy_pred": 86.02665371692274, - "activation_energy_ref": 89.43624435583479, - "activation_energy_abs_error": 3.40959063891205, - "enthalpy_of_reaction_pred": 17.362971208320232, - "enthalpy_of_reaction_ref": 11.88034075507312, - "enthalpy_of_reaction_abs_error": 5.482630453247111 - }, - "004370": { - "activation_energy_pred": 127.23837526192074, - "activation_energy_ref": 148.6772242609295, - "activation_energy_abs_error": 21.43884899900877, - "enthalpy_of_reaction_pred": 72.49209379966487, - "enthalpy_of_reaction_ref": 72.9443259142572, - "enthalpy_of_reaction_abs_error": 0.45223211459233426 - }, - "006427": { - "activation_energy_pred": 82.44596315643867, - "activation_energy_ref": 82.9390441297146, - "activation_energy_abs_error": 0.49308097327593714, - "enthalpy_of_reaction_pred": 32.654096306156134, - "enthalpy_of_reaction_ref": 32.4088016548485, - "enthalpy_of_reaction_abs_error": 0.24529465130763128 - }, - "011490": { - "activation_energy_pred": 97.35424712515669, - "activation_energy_ref": 97.77158762296312, - "activation_energy_abs_error": 0.41734049780643545, - "enthalpy_of_reaction_pred": 7.319021585863084, - "enthalpy_of_reaction_ref": 7.299604530620854, - "enthalpy_of_reaction_abs_error": 0.019417055242229253 - }, - "003969": { - "activation_energy_pred": 68.71998267463641, - "activation_energy_ref": 71.21209944045404, - "activation_energy_abs_error": 2.4921167658176273, - "enthalpy_of_reaction_pred": -6.778539991821162, - "enthalpy_of_reaction_ref": -6.427046552009415, - "enthalpy_of_reaction_abs_error": 0.3514934398117475 - }, - "010542": { - "activation_energy_pred": 71.59129114294774, - "activation_energy_ref": 72.99546749528963, - "activation_energy_abs_error": 1.4041763523418922, - "enthalpy_of_reaction_pred": 13.96244117920287, - "enthalpy_of_reaction_ref": 13.440835211367812, - "enthalpy_of_reaction_abs_error": 0.5216059678350575 - }, - "002087": { - "activation_energy_pred": 73.0888755597407, - "activation_energy_ref": 74.40485447543324, - "activation_energy_abs_error": 1.3159789156925399, - "enthalpy_of_reaction_pred": 67.88674021715997, - "enthalpy_of_reaction_ref": 66.62558146941592, - "enthalpy_of_reaction_abs_error": 1.261158747744048 - }, - "003155": { - "activation_energy_pred": 79.03417309411452, - "activation_energy_ref": 79.06568029592745, - "activation_energy_abs_error": 0.03150720181292854, - "enthalpy_of_reaction_pred": 3.8058912246488035, - "enthalpy_of_reaction_ref": 4.01572439292795, - "enthalpy_of_reaction_abs_error": 0.20983316827914678 - }, - "006615": { - "activation_energy_pred": 75.82506362954155, - "activation_energy_ref": 77.57279646894312, - "activation_energy_abs_error": 1.7477328394015785, - "enthalpy_of_reaction_pred": 41.8873235375504, - "enthalpy_of_reaction_ref": 40.865874790149974, - "enthalpy_of_reaction_abs_error": 1.0214487474004272 - }, - "010770": { - "activation_energy_pred": 92.6250331774063, - "activation_energy_ref": 94.20477859678795, - "activation_energy_abs_error": 1.579745419381652, - "enthalpy_of_reaction_pred": 44.18437031219946, - "enthalpy_of_reaction_ref": 46.678371592774056, - "enthalpy_of_reaction_abs_error": 2.4940012805745937 - }, - "003367": { - "activation_energy_pred": 74.5639399101201, - "activation_energy_ref": 75.06645387946628, - "activation_energy_abs_error": 0.5025139693461824, - "enthalpy_of_reaction_pred": 43.30608772186679, - "enthalpy_of_reaction_ref": 40.725914768408984, - "enthalpy_of_reaction_abs_error": 2.5801729534578044 - }, - "001430": { - "activation_energy_pred": 71.14088981458917, - "activation_energy_ref": 73.1618262748234, - "activation_energy_abs_error": 2.020936460234225, - "enthalpy_of_reaction_pred": 14.593003038899042, - "enthalpy_of_reaction_ref": 16.057649647380458, - "enthalpy_of_reaction_abs_error": 1.4646466084814165 - }, - "004142": { - "activation_energy_pred": 113.30971418233821, - "activation_energy_ref": 115.53077426494565, - "activation_energy_abs_error": 2.221060082607437, - "enthalpy_of_reaction_pred": 91.69045042101061, - "enthalpy_of_reaction_ref": 93.28103122097673, - "enthalpy_of_reaction_abs_error": 1.5905807999661192 - }, - "005090": { - "activation_energy_pred": 78.83149249633425, - "activation_energy_ref": 82.5281085842289, - "activation_energy_abs_error": 3.696616087894654, - "enthalpy_of_reaction_pred": 52.47175475402037, - "enthalpy_of_reaction_ref": 50.83652469233493, - "enthalpy_of_reaction_abs_error": 1.6352300616854336 - }, - "010314": { - "activation_energy_pred": 69.67708549738745, - "activation_energy_ref": 71.72998474750784, - "activation_energy_abs_error": 2.05289925012039, - "enthalpy_of_reaction_pred": 14.345282308291644, - "enthalpy_of_reaction_ref": 16.308297755545937, - "enthalpy_of_reaction_abs_error": 1.9630154472542927 - }, - "006271": { - "activation_energy_pred": 63.911948494409444, - "activation_energy_ref": 65.95310701281414, - "activation_energy_abs_error": 2.0411585184047, - "enthalpy_of_reaction_pred": 39.4326362980064, - "enthalpy_of_reaction_ref": 38.54611454310361, - "enthalpy_of_reaction_abs_error": 0.8865217549027875 - }, - "003703": { - "activation_energy_pred": 67.83044005112606, - "activation_energy_ref": 68.57226055313367, - "activation_energy_abs_error": 0.741820502007613, - "enthalpy_of_reaction_pred": 23.96135066880379, - "enthalpy_of_reaction_ref": 25.46280284153181, - "enthalpy_of_reaction_abs_error": 1.5014521727280226 - }, - "009239": { - "activation_energy_pred": 52.49427482046303, - "activation_energy_ref": 51.15731756389141, - "activation_energy_abs_error": 1.3369572565716226, - "enthalpy_of_reaction_pred": 23.98387073521735, - "enthalpy_of_reaction_ref": 18.530293975345558, - "enthalpy_of_reaction_abs_error": 5.453576759871794 - }, - "001054": { - "activation_energy_pred": 92.21967198184575, - "activation_energy_ref": 93.9433084607299, - "activation_energy_abs_error": 1.7236364788841456, - "enthalpy_of_reaction_pred": 17.76833240382257, - "enthalpy_of_reaction_ref": 16.23494823850342, - "enthalpy_of_reaction_abs_error": 1.5333841653191485 - }, - "000186": { - "activation_energy_pred": 111.28290820471011, - "activation_energy_ref": 114.29450772970449, - "activation_energy_abs_error": 3.0115995249943808, - "enthalpy_of_reaction_pred": 37.77741141623119, - "enthalpy_of_reaction_ref": 37.57341697480297, - "enthalpy_of_reaction_abs_error": 0.20399444142822176 - }, - "001868": { - "activation_energy_pred": 92.24219204828842, - "activation_energy_ref": 96.38882254299824, - "activation_energy_abs_error": 4.146630494709825, - "enthalpy_of_reaction_pred": 35.94202600320568, - "enthalpy_of_reaction_ref": 37.894115845439956, - "enthalpy_of_reaction_abs_error": 1.9520898422342725 - }, - "004526": { - "activation_energy_pred": 58.15807152458001, - "activation_energy_ref": 58.388251413503895, - "activation_energy_abs_error": 0.2301798889238853, - "enthalpy_of_reaction_pred": 16.191927754553035, - "enthalpy_of_reaction_ref": 14.197262337635038, - "enthalpy_of_reaction_abs_error": 1.9946654169179965 - }, - "001266": { - "activation_energy_pred": 80.84703844075557, - "activation_energy_ref": 83.65847141618724, - "activation_energy_abs_error": 2.8114329754316714, - "enthalpy_of_reaction_pred": 133.8930548884382, - "enthalpy_of_reaction_ref": 52.41432673780946, - "enthalpy_of_reaction_abs_error": 81.47872815062874 - }, - "004714": { - "activation_energy_pred": 79.58591472136322, - "activation_energy_ref": 84.3709779009514, - "activation_energy_abs_error": 4.785063179588178, - "enthalpy_of_reaction_pred": 69.94732629443752, - "enthalpy_of_reaction_ref": 73.80715919064824, - "enthalpy_of_reaction_abs_error": 3.859832896210719 - }, - "010126": { - "activation_energy_pred": 119.71667307830648, - "activation_energy_ref": 149.5664035216323, - "activation_energy_abs_error": 29.849730443325825, - "enthalpy_of_reaction_pred": 109.58264319016598, - "enthalpy_of_reaction_ref": 104.14918329266948, - "enthalpy_of_reaction_abs_error": 5.433459897496505 - }, - "007191": { - "activation_energy_pred": 71.71515150825144, - "activation_energy_ref": 72.59262970823329, - "activation_energy_abs_error": 0.8774781999818515, - "enthalpy_of_reaction_pred": 64.21596939105075, - "enthalpy_of_reaction_ref": 63.27743005673983, - "enthalpy_of_reaction_abs_error": 0.9385393343109172 - }, - "006043": { - "activation_energy_pred": 72.67225433100248, - "activation_energy_ref": 73.92547170509351, - "activation_energy_abs_error": 1.2532173740910366, - "enthalpy_of_reaction_pred": -7.927063379145693, - "enthalpy_of_reaction_ref": -10.042286694893846, - "enthalpy_of_reaction_abs_error": 2.1152233157481533 - }, - "009837": { - "activation_energy_pred": 86.83737610795652, - "activation_energy_ref": 92.63533955797902, - "activation_energy_abs_error": 5.7979634500225075, - "enthalpy_of_reaction_pred": 38.419233309163246, - "enthalpy_of_reaction_ref": 39.23769572121091, - "enthalpy_of_reaction_abs_error": 0.8184624120476656 - }, - "003531": { - "activation_energy_pred": 84.34890876876307, - "activation_energy_ref": 87.62666648626328, - "activation_energy_abs_error": 3.277757717500208, - "enthalpy_of_reaction_pred": 74.71032034183736, - "enthalpy_of_reaction_ref": 78.32081252124044, - "enthalpy_of_reaction_abs_error": 3.6104921794030815 - }, - "007357": { - "activation_energy_pred": 123.54508436933975, - "activation_energy_ref": 127.50319927089731, - "activation_energy_abs_error": 3.9581149015575647, - "enthalpy_of_reaction_pred": 98.90813170801266, - "enthalpy_of_reaction_ref": 91.21096244384535, - "enthalpy_of_reaction_abs_error": 7.697169264167314 - }, - "011232": { - "activation_energy_pred": 89.26954328108695, - "activation_energy_ref": 88.95871336583514, - "activation_energy_abs_error": 0.3108299152518157, - "enthalpy_of_reaction_pred": 13.129198721726425, - "enthalpy_of_reaction_ref": 11.780847123562125, - "enthalpy_of_reaction_abs_error": 1.3483515981642995 - }, - "006285": { - "activation_energy_pred": 83.93228754002484, - "activation_energy_ref": 84.88163850340061, - "activation_energy_abs_error": 0.949350963375764, - "enthalpy_of_reaction_pred": 4.864334346289979, - "enthalpy_of_reaction_ref": 3.5681190149043687, - "enthalpy_of_reaction_abs_error": 1.2962153313856106 - }, - "002625": { - "activation_energy_pred": 94.48293865687447, - "activation_energy_ref": 101.84942698015948, - "activation_energy_abs_error": 7.366488323285012, - "enthalpy_of_reaction_pred": 42.529145430453354, - "enthalpy_of_reaction_ref": 38.006829657795606, - "enthalpy_of_reaction_abs_error": 4.522315772657748 - }, - "000172": { - "activation_energy_pred": 76.70334621984512, - "activation_energy_ref": 78.21842155314516, - "activation_energy_abs_error": 1.5150753333000466, - "enthalpy_of_reaction_pred": 72.80737472951296, - "enthalpy_of_reaction_ref": 72.33039652070147, - "enthalpy_of_reaction_abs_error": 0.476978208811488 - }, - "005400": { - "activation_energy_pred": 111.93599013084895, - "activation_energy_ref": 115.61494292339194, - "activation_energy_abs_error": 3.6789527925429866, - "enthalpy_of_reaction_pred": 19.198356621374842, - "enthalpy_of_reaction_ref": 20.07547312224051, - "enthalpy_of_reaction_abs_error": 0.8771165008656681 - }, - "001292": { - "activation_energy_pred": 107.39819674761384, - "activation_energy_ref": 110.79640829007258, - "activation_energy_abs_error": 3.398211542458739, - "enthalpy_of_reaction_pred": 41.8873235375213, - "enthalpy_of_reaction_ref": 41.36017841746798, - "enthalpy_of_reaction_abs_error": 0.5271451200533193 - }, - "000340": { - "activation_energy_pred": 84.83309019674198, - "activation_energy_ref": 87.45567624765681, - "activation_energy_abs_error": 2.6225860509148333, - "enthalpy_of_reaction_pred": 16.304528086649952, - "enthalpy_of_reaction_ref": 16.83624410975608, - "enthalpy_of_reaction_abs_error": 0.531716023106128 - }, - "005632": { - "activation_energy_pred": 40.91896068159258, - "activation_energy_ref": 42.888262261636555, - "activation_energy_abs_error": 1.9693015800439753, - "enthalpy_of_reaction_pred": -7.791942980635213, - "enthalpy_of_reaction_ref": -6.686134975985624, - "enthalpy_of_reaction_abs_error": 1.1058080046495888 - }, - "008911": { - "activation_energy_pred": 77.13122748179012, - "activation_energy_ref": 78.70886813089601, - "activation_energy_abs_error": 1.5776406491058879, - "enthalpy_of_reaction_pred": 74.54141984370654, - "enthalpy_of_reaction_ref": 46.96899161365582, - "enthalpy_of_reaction_abs_error": 27.57242823005072 - }, - "007165": { - "activation_energy_pred": 90.57570713333553, - "activation_energy_ref": 114.91010127833579, - "activation_energy_abs_error": 24.33439414500026, - "enthalpy_of_reaction_pred": 33.30717823226587, - "enthalpy_of_reaction_ref": 30.355186677566962, - "enthalpy_of_reaction_abs_error": 2.951991554698907 - }, - "011000": { - "activation_energy_pred": 73.50549678847892, - "activation_energy_ref": 72.47330702914041, - "activation_energy_abs_error": 1.0321897593385074, - "enthalpy_of_reaction_pred": -19.705058115767315, - "enthalpy_of_reaction_ref": -22.093755803362, - "enthalpy_of_reaction_abs_error": 2.3886976875946857 - }, - "007959": { - "activation_energy_pred": 35.153823678556364, - "activation_energy_ref": 36.51576385117369, - "activation_energy_abs_error": 1.3619401726173237, - "enthalpy_of_reaction_pred": 25.717915849381825, - "enthalpy_of_reaction_ref": 26.696224876417546, - "enthalpy_of_reaction_abs_error": 0.9783090270357206 - }, - "002417": { - "activation_energy_pred": 65.36449277834618, - "activation_energy_ref": 66.88090345615637, - "activation_energy_abs_error": 1.5164106778101996, - "enthalpy_of_reaction_pred": 62.921065572008956, - "enthalpy_of_reaction_ref": 61.083808810275514, - "enthalpy_of_reaction_abs_error": 1.8372567617334425 - }, - "000724": { - "activation_energy_pred": 67.22239825784345, - "activation_energy_ref": 70.55360407469561, - "activation_energy_abs_error": 3.3312058168521617, - "enthalpy_of_reaction_pred": 24.220331432588864, - "enthalpy_of_reaction_ref": 22.41549859874067, - "enthalpy_of_reaction_abs_error": 1.8048328338481952 - }, - "004384": { - "activation_energy_pred": 107.46575694688363, - "activation_energy_ref": 111.3907903249783, - "activation_energy_abs_error": 3.9250333780946676, - "enthalpy_of_reaction_pred": 8.11848394369008, - "enthalpy_of_reaction_ref": 9.664526319073047, - "enthalpy_of_reaction_abs_error": 1.5460423753829673 - }, - "005256": { - "activation_energy_pred": 63.03366590407677, - "activation_energy_ref": 63.34552788437577, - "activation_energy_abs_error": 0.3118619802989997, - "enthalpy_of_reaction_pred": 55.5232237536693, - "enthalpy_of_reaction_ref": 59.01006772232358, - "enthalpy_of_reaction_abs_error": 3.4868439686542843 - }, - "011464": { - "activation_energy_pred": 72.06421253769076, - "activation_energy_ref": 75.90714498289162, - "activation_energy_abs_error": 3.8429324452008586, - "enthalpy_of_reaction_pred": 4.323852752248058, - "enthalpy_of_reaction_ref": 7.185230955743464, - "enthalpy_of_reaction_abs_error": 2.8613782034954056 - }, - "007501": { - "activation_energy_pred": 75.08190143774846, - "activation_energy_ref": 78.42557522410061, - "activation_energy_abs_error": 3.3436737863521557, - "enthalpy_of_reaction_pred": 32.81173677108018, - "enthalpy_of_reaction_ref": 22.93304950595484, - "enthalpy_of_reaction_abs_error": 9.878687265125336 - }, - "002073": { - "activation_energy_pred": 87.88455919639091, - "activation_energy_ref": 89.09916190363583, - "activation_energy_abs_error": 1.2146027072449215, - "enthalpy_of_reaction_pred": 93.85237679714919, - "enthalpy_of_reaction_ref": 59.453483156947186, - "enthalpy_of_reaction_abs_error": 34.398893640202004 - }, - "008549": { - "activation_energy_pred": 107.33063654837315, - "activation_energy_ref": 111.53486662049545, - "activation_energy_abs_error": 4.2042300721223, - "enthalpy_of_reaction_pred": 17.8133725366788, - "enthalpy_of_reaction_ref": 19.165596403589007, - "enthalpy_of_reaction_abs_error": 1.352223866910208 - }, - "011656": { - "activation_energy_pred": 92.51243284530938, - "activation_energy_ref": 93.26090592611581, - "activation_energy_abs_error": 0.7484730808064342, - "enthalpy_of_reaction_pred": 26.979039568803273, - "enthalpy_of_reaction_ref": 26.630207681911997, - "enthalpy_of_reaction_abs_error": 0.34883188689127564 - }, - "007733": { - "activation_energy_pred": 118.2303486946912, - "activation_energy_ref": 120.05657536277431, - "activation_energy_abs_error": 1.826226668083109, - "enthalpy_of_reaction_pred": 35.10878354572924, - "enthalpy_of_reaction_ref": 34.45931297040079, - "enthalpy_of_reaction_abs_error": 0.6494705753284506 - }, - "010784": { - "activation_energy_pred": 120.88771653204458, - "activation_energy_ref": 128.1904360128392, - "activation_energy_abs_error": 7.302719480794622, - "enthalpy_of_reaction_pred": 104.38050784761435, - "enthalpy_of_reaction_ref": 109.90622877940768, - "enthalpy_of_reaction_abs_error": 5.52572093179333 - }, - "002241": { - "activation_energy_pred": 74.38377937875339, - "activation_energy_ref": 73.91164961716277, - "activation_energy_abs_error": 0.47212976159062237, - "enthalpy_of_reaction_pred": 25.695395782968262, - "enthalpy_of_reaction_ref": 17.458017120487057, - "enthalpy_of_reaction_abs_error": 8.237378662481206 - }, - "003393": { - "activation_energy_pred": 47.86640117154457, - "activation_energy_ref": 46.11572904867353, - "activation_energy_abs_error": 1.7506721228710376, - "enthalpy_of_reaction_pred": 27.587081362085883, - "enthalpy_of_reaction_ref": 21.30715356740984, - "enthalpy_of_reaction_abs_error": 6.279927794676041 - }, - "000516": { - "activation_energy_pred": 84.81057013032841, - "activation_energy_ref": 87.849519000476, - "activation_energy_abs_error": 3.0389488701475784, - "enthalpy_of_reaction_pred": 10.426790751545923, - "enthalpy_of_reaction_ref": 12.097767006780487, - "enthalpy_of_reaction_abs_error": 1.6709762552345637 - }, - "005858": { - "activation_energy_pred": 130.59386515818187, - "activation_energy_ref": 134.43024503980996, - "activation_energy_abs_error": 3.8363798816280905, - "enthalpy_of_reaction_pred": 27.316840565064922, - "enthalpy_of_reaction_ref": 27.44319643927156, - "enthalpy_of_reaction_abs_error": 0.12635587420663796 - }, - "005064": { - "activation_energy_pred": 48.57578326371731, - "activation_energy_ref": 50.49072651041206, - "activation_energy_abs_error": 1.9149432466947474, - "enthalpy_of_reaction_pred": 14.131341677333694, - "enthalpy_of_reaction_ref": 16.801528467185562, - "enthalpy_of_reaction_abs_error": 2.6701867898518685 - }, - "010779": { - "activation_energy_pred": 67.24491832425701, - "activation_energy_ref": 69.63564754434628, - "activation_energy_abs_error": 2.39072922008927, - "enthalpy_of_reaction_pred": 29.095925812085625, - "enthalpy_of_reaction_ref": 35.06679953620187, - "enthalpy_of_reaction_abs_error": 5.970873724116245 - }, - "008786": { - "activation_energy_pred": 96.81376553114387, - "activation_energy_ref": 99.42453643522458, - "activation_energy_abs_error": 2.6107709040807094, - "enthalpy_of_reaction_pred": 82.71620395345963, - "enthalpy_of_reaction_ref": 83.04661223903531, - "enthalpy_of_reaction_abs_error": 0.330408285575686 - }, - "009654": { - "activation_energy_pred": 116.78906444396125, - "activation_energy_ref": 122.15342599229189, - "activation_energy_abs_error": 5.364361548330635, - "enthalpy_of_reaction_pred": 79.968755850452, - "enthalpy_of_reaction_ref": 81.30013163707918, - "enthalpy_of_reaction_abs_error": 1.3313757866271771 - }, - "001439": { - "activation_energy_pred": 68.43848184440867, - "activation_energy_ref": 70.40376686590025, - "activation_energy_abs_error": 1.9652850214915816, - "enthalpy_of_reaction_pred": 10.629471349326195, - "enthalpy_of_reaction_ref": 11.79626616029418, - "enthalpy_of_reaction_abs_error": 1.1667948109679855 - }, - "004977": { - "activation_energy_pred": 100.7322570878896, - "activation_energy_ref": 104.14731224771822, - "activation_energy_abs_error": 3.4150551598286256, - "enthalpy_of_reaction_pred": 2.3420869074761868, - "enthalpy_of_reaction_ref": 2.077306722116191, - "enthalpy_of_reaction_abs_error": 0.2647801853599958 - }, - "005099": { - "activation_energy_pred": 67.6840596194088, - "activation_energy_ref": 70.71646693638468, - "activation_energy_abs_error": 3.0324073169758776, - "enthalpy_of_reaction_pred": 35.469104608419, - "enthalpy_of_reaction_ref": 28.031783487138455, - "enthalpy_of_reaction_abs_error": 7.437321121280547 - }, - "004379": { - "activation_energy_pred": 134.1970757850795, - "activation_energy_ref": 139.8303005880298, - "activation_energy_abs_error": 5.633224802950281, - "enthalpy_of_reaction_pred": 21.07878216728568, - "enthalpy_of_reaction_ref": 20.297105005010962, - "enthalpy_of_reaction_abs_error": 0.7816771622747183 - }, - "003960": { - "activation_energy_pred": 72.75107456344995, - "activation_energy_ref": 74.18697767198319, - "activation_energy_abs_error": 1.435903108533239, - "enthalpy_of_reaction_pred": 17.36297120829113, - "enthalpy_of_reaction_ref": 18.056723323039478, - "enthalpy_of_reaction_abs_error": 0.6937521147483494 - }, - "011499": { - "activation_energy_pred": 50.46746884280583, - "activation_energy_ref": 51.09258218292962, - "activation_energy_abs_error": 0.6251133401237894, - "enthalpy_of_reaction_pred": -19.93025877996115, - "enthalpy_of_reaction_ref": -17.748929623456206, - "enthalpy_of_reaction_abs_error": 2.181329156504944 - }, - "009466": { - "activation_energy_pred": 48.215462201013, - "activation_energy_ref": 50.25934802534175, - "activation_energy_abs_error": 2.043885824328754, - "enthalpy_of_reaction_pred": -9.841269024676876, - "enthalpy_of_reaction_ref": -9.275350228592288, - "enthalpy_of_reaction_abs_error": 0.5659187960845884 - }, - "007198": { - "activation_energy_pred": 56.232605845842045, - "activation_energy_ref": 57.14412902464392, - "activation_energy_abs_error": 0.9115231788018718, - "enthalpy_of_reaction_pred": 20.042859112058068, - "enthalpy_of_reaction_ref": 19.924556597223273, - "enthalpy_of_reaction_abs_error": 0.11830251483479515 - }, - "006876": { - "activation_energy_pred": 97.64700798859121, - "activation_energy_ref": 99.75884629963548, - "activation_energy_abs_error": 2.1118383110442664, - "enthalpy_of_reaction_pred": 8.422504840331385, - "enthalpy_of_reaction_ref": 8.321857461560285, - "enthalpy_of_reaction_abs_error": 0.1006473787711002 - }, - "009002": { - "activation_energy_pred": 138.09304727538256, - "activation_energy_ref": 141.83045627817046, - "activation_energy_abs_error": 3.7374090027878992, - "enthalpy_of_reaction_pred": 97.51188759008073, - "enthalpy_of_reaction_ref": 95.27709680449334, - "enthalpy_of_reaction_abs_error": 2.2347907855873927 - }, - "010913": { - "activation_energy_pred": 110.75368664390408, - "activation_energy_ref": 113.97340875901864, - "activation_energy_abs_error": 3.219722115114564, - "enthalpy_of_reaction_pred": 24.772073059837567, - "enthalpy_of_reaction_ref": 25.196942398295505, - "enthalpy_of_reaction_abs_error": 0.4248693384579383 - }, - "003538": { - "activation_energy_pred": 80.59931771014817, - "activation_energy_ref": 84.42738692183048, - "activation_energy_abs_error": 3.8280692116823047, - "enthalpy_of_reaction_pred": 37.38331025393563, - "enthalpy_of_reaction_ref": 38.78641539684031, - "enthalpy_of_reaction_abs_error": 1.4031051429046784 - }, - "006278": { - "activation_energy_pred": 82.22076249227393, - "activation_energy_ref": 83.11129459549556, - "activation_energy_abs_error": 0.8905321032216307, - "enthalpy_of_reaction_pred": 62.56074450930464, - "enthalpy_of_reaction_ref": 63.95805159400334, - "enthalpy_of_reaction_abs_error": 1.3973070846986957 - }, - "009230": { - "activation_energy_pred": 74.27117904668557, - "activation_energy_ref": 75.86981764584198, - "activation_energy_abs_error": 1.598638599156402, - "enthalpy_of_reaction_pred": 61.95270271599293, - "enthalpy_of_reaction_ref": 60.52221238714992, - "enthalpy_of_reaction_abs_error": 1.4304903288430069 - }, - "001861": { - "activation_energy_pred": 92.14085174939828, - "activation_energy_ref": 96.51840086010634, - "activation_energy_abs_error": 4.37754911070806, - "enthalpy_of_reaction_pred": 14.559222939278698, - "enthalpy_of_reaction_ref": 16.184618089988362, - "enthalpy_of_reaction_abs_error": 1.6253951507096644 - }, - "000349": { - "activation_energy_pred": 57.80901049511158, - "activation_energy_ref": 60.7506939121522, - "activation_energy_abs_error": 2.941683417040622, - "enthalpy_of_reaction_pred": 49.75808675066219, - "enthalpy_of_reaction_ref": 43.348946003388846, - "enthalpy_of_reaction_abs_error": 6.409140747273341 - }, - "011009": { - "activation_energy_pred": 87.5805382997496, - "activation_energy_ref": 87.51372796279611, - "activation_energy_abs_error": 0.0668103369534947, - "enthalpy_of_reaction_pred": 68.97896343845059, - "enthalpy_of_reaction_ref": 71.0717542534403, - "enthalpy_of_reaction_abs_error": 2.092790814989712 - }, - "008918": { - "activation_energy_pred": 77.80682947431342, - "activation_energy_ref": 82.78813745660591, - "activation_energy_abs_error": 4.981307982292492, - "enthalpy_of_reaction_pred": 74.22613891385845, - "enthalpy_of_reaction_ref": 69.82328849524492, - "enthalpy_of_reaction_abs_error": 4.402850418613525 - }, - "006882": { - "activation_energy_pred": 62.87602543915273, - "activation_energy_ref": 62.407347853906685, - "activation_energy_abs_error": 0.4686775852460414, - "enthalpy_of_reaction_pred": -4.008571822429076, - "enthalpy_of_reaction_ref": -2.9975069752836134, - "enthalpy_of_reaction_abs_error": 1.0110648471454624 - }, - "011835": { - "activation_energy_pred": 43.193487389798975, - "activation_energy_ref": 43.73668779549189, - "activation_energy_abs_error": 0.5432004056929145, - "enthalpy_of_reaction_pred": 1.1034832544683013, - "enthalpy_of_reaction_ref": 7.116781346267089, - "enthalpy_of_reaction_abs_error": 6.013298091798788 - }, - "008124": { - "activation_energy_pred": 98.41269024679787, - "activation_energy_ref": 101.48753851465881, - "activation_energy_abs_error": 3.0748482678609435, - "enthalpy_of_reaction_pred": 77.28886794668506, - "enthalpy_of_reaction_ref": 80.44937170532648, - "enthalpy_of_reaction_abs_error": 3.1605037586414255 - }, - "007950": { - "activation_energy_pred": 95.77784247591626, - "activation_energy_ref": 100.03651339589851, - "activation_energy_abs_error": 4.258670919982251, - "enthalpy_of_reaction_pred": 36.07714640168706, - "enthalpy_of_reaction_ref": 33.49426298533217, - "enthalpy_of_reaction_abs_error": 2.582883416354889 - }, - "008316": { - "activation_energy_pred": 85.84649318555603, - "activation_energy_ref": 88.35527373405057, - "activation_energy_abs_error": 2.508780548494542, - "enthalpy_of_reaction_pred": 56.12000551374513, - "enthalpy_of_reaction_ref": 56.42230540511082, - "enthalpy_of_reaction_abs_error": 0.302299891365692 - }, - "000947": { - "activation_energy_pred": 115.84322165437334, - "activation_energy_ref": 125.01637504916289, - "activation_energy_abs_error": 9.173153394789551, - "enthalpy_of_reaction_pred": 107.16173605022777, - "enthalpy_of_reaction_ref": 104.55001938727219, - "enthalpy_of_reaction_abs_error": 2.611716662955587 - }, - "005409": { - "activation_energy_pred": 85.81271308593568, - "activation_energy_ref": 86.1740948704246, - "activation_energy_abs_error": 0.36138178448891267, - "enthalpy_of_reaction_pred": 74.76662050787127, - "enthalpy_of_reaction_ref": 67.30228408463881, - "enthalpy_of_reaction_abs_error": 7.464336423232453 - }, - "001895": { - "activation_energy_pred": 103.47970519089722, - "activation_energy_ref": 107.31511142008821, - "activation_energy_abs_error": 3.835406229190994, - "enthalpy_of_reaction_pred": 48.87980416035862, - "enthalpy_of_reaction_ref": 50.591138502029935, - "enthalpy_of_reaction_abs_error": 1.7113343416713178 - }, - "008772": { - "activation_energy_pred": 65.33071267872583, - "activation_energy_ref": 63.30555408904911, - "activation_energy_abs_error": 2.025158589676721, - "enthalpy_of_reaction_pred": 14.728123437380418, - "enthalpy_of_reaction_ref": 12.035000750416657, - "enthalpy_of_reaction_abs_error": 2.6931226869637612 - }, - "002248": { - "activation_energy_pred": 73.49423675527214, - "activation_energy_ref": 76.36948359248345, - "activation_energy_abs_error": 2.875246837211307, - "enthalpy_of_reaction_pred": 16.631069049733924, - "enthalpy_of_reaction_ref": 19.1898844706011, - "enthalpy_of_reaction_abs_error": 2.5588154208671767 - }, - "005851": { - "activation_energy_pred": 91.90439105199766, - "activation_energy_ref": 96.91894861412584, - "activation_energy_abs_error": 5.014557562128175, - "enthalpy_of_reaction_pred": 9.751188759022625, - "enthalpy_of_reaction_ref": 6.556089666322805, - "enthalpy_of_reaction_abs_error": 3.19509909269982 - }, - "004983": { - "activation_energy_pred": 75.67868319782428, - "activation_energy_ref": 75.36807244672673, - "activation_energy_abs_error": 0.3106107510975562, - "enthalpy_of_reaction_pred": 29.388686675549252, - "enthalpy_of_reaction_ref": 28.96228901424911, - "enthalpy_of_reaction_abs_error": 0.4263976613001432 - }, - "003994": { - "activation_energy_pred": 72.09799263736932, - "activation_energy_ref": 73.56924801840796, - "activation_energy_abs_error": 1.4712553810386453, - "enthalpy_of_reaction_pred": 33.96026015840471, - "enthalpy_of_reaction_ref": 35.355054160172585, - "enthalpy_of_reaction_abs_error": 1.3947940017678775 - }, - "007508": { - "activation_energy_pred": 78.7977123967139, - "activation_energy_ref": 79.17215584855876, - "activation_energy_abs_error": 0.3744434518448543, - "enthalpy_of_reaction_pred": 18.03857320084353, - "enthalpy_of_reaction_ref": 19.371234576479765, - "enthalpy_of_reaction_abs_error": 1.3326613756362349 - }, - "002846": { - "activation_energy_pred": 97.5344076564943, - "activation_energy_ref": 103.26304663706105, - "activation_energy_abs_error": 5.728638980566757, - "enthalpy_of_reaction_pred": 28.296463454258628, - "enthalpy_of_reaction_ref": 24.56888638646342, - "enthalpy_of_reaction_abs_error": 3.7275770677952096 - }, - "008540": { - "activation_energy_pred": 80.6443578429753, - "activation_energy_ref": 83.11163056406076, - "activation_energy_abs_error": 2.4672727210854646, - "enthalpy_of_reaction_pred": 7.0037406560149975, - "enthalpy_of_reaction_ref": 10.888259043276776, - "enthalpy_of_reaction_abs_error": 3.884518387261778 - }, - "009492": { - "activation_energy_pred": 105.8893522976141, - "activation_energy_ref": 102.82478110975353, - "activation_energy_abs_error": 3.0645711878605653, - "enthalpy_of_reaction_pred": 96.49848460129579, - "enthalpy_of_reaction_ref": 78.8197685664345, - "enthalpy_of_reaction_abs_error": 17.67871603486128 - }, - "001062": { - "activation_energy_pred": 71.9178321060026, - "activation_energy_ref": 74.15758130140603, - "activation_energy_abs_error": 2.2397491954034194, - "enthalpy_of_reaction_pred": 48.99240449242643, - "enthalpy_of_reaction_ref": 49.75857119876309, - "enthalpy_of_reaction_abs_error": 0.7661667063366622 - }, - "004510": { - "activation_energy_pred": 72.44705366683775, - "activation_energy_ref": 78.439293647476, - "activation_energy_abs_error": 5.99223998063826, - "enthalpy_of_reaction_pred": 26.41603790834779, - "enthalpy_of_reaction_ref": 24.119225601258222, - "enthalpy_of_reaction_abs_error": 2.296812307089567 - }, - "006247": { - "activation_energy_pred": 71.27601021307055, - "activation_energy_ref": 77.5543129897851, - "activation_energy_abs_error": 6.278302776714554, - "enthalpy_of_reaction_pred": -6.260578464221908, - "enthalpy_of_reaction_ref": -3.7461813477857504, - "enthalpy_of_reaction_abs_error": 2.5143971164361574 - }, - "007395": { - "activation_energy_pred": 101.07005808415124, - "activation_energy_ref": 111.49928796413587, - "activation_energy_abs_error": 10.429229879984632, - "enthalpy_of_reaction_pred": 0.810722391033778, - "enthalpy_of_reaction_ref": 0.9669561078771949, - "enthalpy_of_reaction_abs_error": 0.15623371684341691 - }, - "010322": { - "activation_energy_pred": 73.97841818325105, - "activation_energy_ref": 76.46608754302724, - "activation_energy_abs_error": 2.4876693597761914, - "enthalpy_of_reaction_pred": -12.34099639710621, - "enthalpy_of_reaction_ref": -12.710915841307724, - "enthalpy_of_reaction_abs_error": 0.3699194442015141 - }, - "003735": { - "activation_energy_pred": 87.5805382997496, - "activation_energy_ref": 94.85486502212007, - "activation_energy_abs_error": 7.274326722370461, - "enthalpy_of_reaction_pred": 12.64501729371841, - "enthalpy_of_reaction_ref": 16.493184065358946, - "enthalpy_of_reaction_abs_error": 3.8481667716405354 - }, - "006075": { - "activation_energy_pred": 75.9714440612297, - "activation_energy_ref": 66.08834138637758, - "activation_energy_abs_error": 9.883102674852125, - "enthalpy_of_reaction_pred": 55.962365048821084, - "enthalpy_of_reaction_ref": 57.39087515344727, - "enthalpy_of_reaction_abs_error": 1.4285101046261843 - }, - "009801": { - "activation_energy_pred": 93.3569353359635, - "activation_energy_ref": 100.80269553305698, - "activation_energy_abs_error": 7.4457601970934775, - "enthalpy_of_reaction_pred": 14.52544283962925, - "enthalpy_of_reaction_ref": 16.62779883609619, - "enthalpy_of_reaction_abs_error": 2.1023559964669403 - }, - "010110": { - "activation_energy_pred": 70.17252695860225, - "activation_energy_ref": 72.19198418824817, - "activation_energy_abs_error": 2.019457229645923, - "enthalpy_of_reaction_pred": 63.77682809586986, - "enthalpy_of_reaction_ref": 63.79220216386602, - "enthalpy_of_reaction_abs_error": 0.015374067996162921 - }, - "006849": { - "activation_energy_pred": 79.42827425641008, - "activation_energy_ref": 81.98020805694978, - "activation_energy_abs_error": 2.5519338005397003, - "enthalpy_of_reaction_pred": 66.50175613246392, - "enthalpy_of_reaction_ref": 35.67887965941918, - "enthalpy_of_reaction_abs_error": 30.822876473044744 - }, - "003507": { - "activation_energy_pred": 71.12962978138239, - "activation_energy_ref": 73.32594202188193, - "activation_energy_abs_error": 2.1963122404995374, - "enthalpy_of_reaction_pred": 56.908207838394446, - "enthalpy_of_reaction_ref": 59.02057561909896, - "enthalpy_of_reaction_abs_error": 2.112367780704517 - }, - "000382": { - "activation_energy_pred": 89.6749044766184, - "activation_energy_ref": 100.37360243688454, - "activation_energy_abs_error": 10.698697960266145, - "enthalpy_of_reaction_pred": 24.59191252849996, - "enthalpy_of_reaction_ref": 24.58249637624249, - "enthalpy_of_reaction_abs_error": 0.009416152257472277 - }, - "001250": { - "activation_energy_pred": 113.42231451443513, - "activation_energy_ref": 114.56222302807146, - "activation_energy_abs_error": 1.1399085136363283, - "enthalpy_of_reaction_pred": 34.96240311398287, - "enthalpy_of_reaction_ref": 36.40644135090406, - "enthalpy_of_reaction_abs_error": 1.4440382369211875 - }, - "004722": { - "activation_energy_pred": 100.13547532778466, - "activation_energy_ref": 102.10832608450437, - "activation_energy_abs_error": 1.9728507567197084, - "enthalpy_of_reaction_pred": 61.4797813212208, - "enthalpy_of_reaction_ref": 63.211350550467614, - "enthalpy_of_reaction_abs_error": 1.7315692292468157 - }, - "010574": { - "activation_energy_pred": 82.38966299040476, - "activation_energy_ref": 100.757651837921, - "activation_energy_abs_error": 18.367988847516244, - "enthalpy_of_reaction_pred": 8.962986434373306, - "enthalpy_of_reaction_ref": 4.181761009152979, - "enthalpy_of_reaction_abs_error": 4.7812254252203275 - }, - "006411": { - "activation_energy_pred": 152.7536105135514, - "activation_energy_ref": 155.4273690287664, - "activation_energy_abs_error": 2.673758515215013, - "enthalpy_of_reaction_pred": 27.609601428499445, - "enthalpy_of_reaction_ref": 28.44668238228769, - "enthalpy_of_reaction_abs_error": 0.8370809537882451 - }, - "003163": { - "activation_energy_pred": 67.75161981867859, - "activation_energy_ref": 68.3591807456396, - "activation_energy_abs_error": 0.607560926961014, - "enthalpy_of_reaction_pred": -9.987649456394138, - "enthalpy_of_reaction_ref": -10.336635878920788, - "enthalpy_of_reaction_abs_error": 0.34898642252665013 - }, - "009459": { - "activation_energy_pred": 73.95589811683749, - "activation_energy_ref": 76.29679208190646, - "activation_energy_abs_error": 2.3408939650689717, - "enthalpy_of_reaction_pred": 42.87820645995089, - "enthalpy_of_reaction_ref": 67.19878951564897, - "enthalpy_of_reaction_abs_error": 24.32058305569808 - }, - "001634": { - "activation_energy_pred": 61.4797813212499, - "activation_energy_ref": 69.29144185592304, - "activation_energy_abs_error": 7.811660534673138, - "enthalpy_of_reaction_pred": 52.22403402341297, - "enthalpy_of_reaction_ref": 53.32302110316232, - "enthalpy_of_reaction_abs_error": 1.0989870797493495 - }, - "005294": { - "activation_energy_pred": 72.33445333474083, - "activation_energy_ref": 76.87419628383941, - "activation_energy_abs_error": 4.5397429490985814, - "enthalpy_of_reaction_pred": 53.23743701225612, - "enthalpy_of_reaction_ref": 61.493712290917756, - "enthalpy_of_reaction_abs_error": 8.256275278661633 - }, - "004346": { - "activation_energy_pred": 87.77195886430854, - "activation_energy_ref": 89.12441257022147, - "activation_energy_abs_error": 1.3524537059129216, - "enthalpy_of_reaction_pred": 63.76556806267763, - "enthalpy_of_reaction_ref": 66.19804566341918, - "enthalpy_of_reaction_abs_error": 2.4324776007415494 - }, - "001406": { - "activation_energy_pred": 84.81057013032841, - "activation_energy_ref": 85.76197822665563, - "activation_energy_abs_error": 0.9514080963272136, - "enthalpy_of_reaction_pred": 17.002650145615917, - "enthalpy_of_reaction_ref": 17.307017826999072, - "enthalpy_of_reaction_abs_error": 0.3043676813831553 - }, - "004948": { - "activation_energy_pred": 75.9714440612297, - "activation_energy_ref": 80.51697944806074, - "activation_energy_abs_error": 4.545535386831034, - "enthalpy_of_reaction_pred": 0.4053611955314409, - "enthalpy_of_reaction_ref": 0.5219494974589907, - "enthalpy_of_reaction_abs_error": 0.11658830192754976 - }, - "004174": { - "activation_energy_pred": 90.30546633631457, - "activation_energy_ref": 91.06627438939176, - "activation_energy_abs_error": 0.7608080530771986, - "enthalpy_of_reaction_pred": 27.114159967313753, - "enthalpy_of_reaction_ref": 25.33684173988877, - "enthalpy_of_reaction_abs_error": 1.7773182274249848 - }, - "010746": { - "activation_energy_pred": 87.2202172370744, - "activation_energy_ref": 90.6305541031179, - "activation_energy_abs_error": 3.410336866043508, - "enthalpy_of_reaction_pred": 64.90283141678083, - "enthalpy_of_reaction_ref": 61.33523465352482, - "enthalpy_of_reaction_abs_error": 3.567596763256006 - }, - "011694": { - "activation_energy_pred": 73.0888755597407, - "activation_energy_ref": 86.06543414163752, - "activation_energy_abs_error": 12.976558581896825, - "enthalpy_of_reaction_pred": -40.09697825729381, - "enthalpy_of_reaction_ref": -38.35003001333098, - "enthalpy_of_reaction_abs_error": 1.7469482439628337 - }, - "006623": { - "activation_energy_pred": 78.66259199820342, - "activation_energy_ref": 84.85170799682965, - "activation_energy_abs_error": 6.189115998626221, - "enthalpy_of_reaction_pred": 6.418218929145951, - "enthalpy_of_reaction_ref": 7.997047588229179, - "enthalpy_of_reaction_abs_error": 1.5788286590832286 - }, - "003351": { - "activation_energy_pred": 62.785945173498476, - "activation_energy_ref": 63.47503767744638, - "activation_energy_abs_error": 0.6890925039479043, - "enthalpy_of_reaction_pred": 17.047690278472146, - "enthalpy_of_reaction_ref": 17.77148915300495, - "enthalpy_of_reaction_abs_error": 0.7237988745328039 - }, - "002283": { - "activation_energy_pred": 107.4207168140565, - "activation_energy_ref": 117.41655870201066, - "activation_energy_abs_error": 9.995841887954157, - "enthalpy_of_reaction_pred": 33.08197756810114, - "enthalpy_of_reaction_ref": 33.48441968378029, - "enthalpy_of_reaction_abs_error": 0.40244211567915045 - }, - "010580": { - "activation_energy_pred": 94.05505739492946, - "activation_energy_ref": 105.23553148223436, - "activation_energy_abs_error": 11.180474087304901, - "enthalpy_of_reaction_pred": -4.199992386944359, - "enthalpy_of_reaction_ref": -5.587569867697312, - "enthalpy_of_reaction_abs_error": 1.3875774807529524 - }, - "007537": { - "activation_energy_pred": 112.46521169168409, - "activation_energy_ref": 114.5704765971459, - "activation_energy_abs_error": 2.1052649054618087, - "enthalpy_of_reaction_pred": 64.22722942422843, - "enthalpy_of_reaction_ref": 52.04207871877588, - "enthalpy_of_reaction_abs_error": 12.185150705452543 - }, - "011452": { - "activation_energy_pred": 77.96446993923746, - "activation_energy_ref": 78.34511815858423, - "activation_energy_abs_error": 0.3806482193467673, - "enthalpy_of_reaction_pred": 73.91085798401036, - "enthalpy_of_reaction_ref": 73.59226845361991, - "enthalpy_of_reaction_abs_error": 0.31858953039045446 - }, - "002879": { - "activation_energy_pred": 84.24756846987293, - "activation_energy_ref": 85.53944762487663, - "activation_energy_abs_error": 1.2918791550036985, - "enthalpy_of_reaction_pred": 26.48359810761758, - "enthalpy_of_reaction_ref": 26.735854482802097, - "enthalpy_of_reaction_abs_error": 0.2522563751845155 - }, - "003197": { - "activation_energy_pred": 69.78968582948437, - "activation_energy_ref": 71.51141580104013, - "activation_energy_abs_error": 1.7217299715557601, - "enthalpy_of_reaction_pred": 54.903921927150805, - "enthalpy_of_reaction_ref": 57.37354635444353, - "enthalpy_of_reaction_abs_error": 2.469624427292729 - }, - "002045": { - "activation_energy_pred": 89.26954328111606, - "activation_energy_ref": 91.30678150546737, - "activation_energy_abs_error": 2.037238224351313, - "enthalpy_of_reaction_pred": 69.74464569665724, - "enthalpy_of_reaction_ref": 71.48383249359904, - "enthalpy_of_reaction_abs_error": 1.7391867969417945 - }, - "000712": { - "activation_energy_pred": 68.57360224291915, - "activation_energy_ref": 68.13501905847806, - "activation_energy_abs_error": 0.4385831844410859, - "enthalpy_of_reaction_pred": 46.188656223414, - "enthalpy_of_reaction_ref": 44.823170460324036, - "enthalpy_of_reaction_abs_error": 1.3654857630899642 - }, - "005260": { - "activation_energy_pred": 114.95367903087754, - "activation_energy_ref": 116.0436598903907, - "activation_energy_abs_error": 1.0899808595131617, - "enthalpy_of_reaction_pred": 22.08092512289295, - "enthalpy_of_reaction_ref": 21.421297034539748, - "enthalpy_of_reaction_abs_error": 0.6596280883532017 - }, - "000520": { - "activation_energy_pred": 114.43571750324918, - "activation_energy_ref": 117.12439124283264, - "activation_energy_abs_error": 2.6886737395834643, - "enthalpy_of_reaction_pred": 32.744176571810385, - "enthalpy_of_reaction_ref": 34.15225998306414, - "enthalpy_of_reaction_abs_error": 1.408083411253756 - }, - "005052": { - "activation_energy_pred": 125.9096913432295, - "activation_energy_ref": 128.93703646655194, - "activation_energy_abs_error": 3.0273451233224478, - "enthalpy_of_reaction_pred": 92.88401394119137, - "enthalpy_of_reaction_ref": 96.83434496613336, - "enthalpy_of_reaction_abs_error": 3.9503310249419883 - }, - "004180": { - "activation_energy_pred": 66.56931633173372, - "activation_energy_ref": 68.54910219134763, - "activation_energy_abs_error": 1.9797858596139122, - "enthalpy_of_reaction_pred": 2.6573678373533767, - "enthalpy_of_reaction_ref": 2.610816575208446, - "enthalpy_of_reaction_abs_error": 0.04655126214493066 - }, - "007705": { - "activation_energy_pred": 122.21640045067761, - "activation_energy_ref": 123.2031165229564, - "activation_energy_abs_error": 0.9867160722787958, - "enthalpy_of_reaction_pred": 44.27445057785371, - "enthalpy_of_reaction_ref": 43.24611948092934, - "enthalpy_of_reaction_abs_error": 1.0283310969243757 - }, - "011660": { - "activation_energy_pred": 88.03093962810817, - "activation_energy_ref": 89.64478199888254, - "activation_energy_abs_error": 1.613842370774364, - "enthalpy_of_reaction_pred": 52.809555750282016, - "enthalpy_of_reaction_ref": 52.36590220997459, - "enthalpy_of_reaction_abs_error": 0.4436535403074231 - }, - "002277": { - "activation_energy_pred": 121.63087872383767, - "activation_energy_ref": 121.33594106690725, - "activation_energy_abs_error": 0.29493765693041496, - "enthalpy_of_reaction_pred": 57.899090760794934, - "enthalpy_of_reaction_ref": 59.34637771034613, - "enthalpy_of_reaction_abs_error": 1.4472869495511986 - }, - "000144": { - "activation_energy_pred": 81.95052169525297, - "activation_energy_ref": 84.56154969742056, - "activation_energy_abs_error": 2.6110280021675862, - "enthalpy_of_reaction_pred": 29.005845546431374, - "enthalpy_of_reaction_ref": 28.37036863612593, - "enthalpy_of_reaction_abs_error": 0.6354769103054423 - }, - "001096": { - "activation_energy_pred": 59.5768357088964, - "activation_energy_ref": 61.69970488117542, - "activation_energy_abs_error": 2.1228691722790245, - "enthalpy_of_reaction_pred": 9.841269024676876, - "enthalpy_of_reaction_ref": 11.869268350797938, - "enthalpy_of_reaction_abs_error": 2.027999326121062 - }, - "000978": { - "activation_energy_pred": 81.8717014627764, - "activation_energy_ref": 84.76296385328169, - "activation_energy_abs_error": 2.8912623905052897, - "enthalpy_of_reaction_pred": 49.12752489093691, - "enthalpy_of_reaction_ref": 51.77842805013643, - "enthalpy_of_reaction_abs_error": 2.6509031591995154 - }, - "005436": { - "activation_energy_pred": 97.17408659381908, - "activation_energy_ref": 98.48124897986418, - "activation_energy_abs_error": 1.3071623860450927, - "enthalpy_of_reaction_pred": 3.3329698298475705, - "enthalpy_of_reaction_ref": 3.966448021004908, - "enthalpy_of_reaction_abs_error": 0.6334781911573373 - }, - "011204": { - "activation_energy_pred": 103.063083962159, - "activation_energy_ref": 106.51346062892117, - "activation_energy_abs_error": 3.4503766667621676, - "enthalpy_of_reaction_pred": 96.27328393713105, - "enthalpy_of_reaction_ref": 96.35467686719494, - "enthalpy_of_reaction_abs_error": 0.0813929300638847 - }, - "007361": { - "activation_energy_pred": 76.7709064190858, - "activation_energy_ref": 81.3020823757106, - "activation_energy_abs_error": 4.531175956624793, - "enthalpy_of_reaction_pred": 71.52373094367795, - "enthalpy_of_reaction_ref": 72.8702919727366, - "enthalpy_of_reaction_abs_error": 1.3465610290586483 - }, - "002613": { - "activation_energy_pred": 90.55318706692196, - "activation_energy_ref": 92.10601368692005, - "activation_energy_abs_error": 1.5528266199980862, - "enthalpy_of_reaction_pred": 22.610146683698986, - "enthalpy_of_reaction_ref": 23.183218824327923, - "enthalpy_of_reaction_abs_error": 0.5730721406289376 - }, - "008329": { - "activation_energy_pred": 82.01808189449366, - "activation_energy_ref": 84.29429110046476, - "activation_energy_abs_error": 2.2762092059710994, - "enthalpy_of_reaction_pred": 32.27125517706736, - "enthalpy_of_reaction_ref": 32.610118232958484, - "enthalpy_of_reaction_abs_error": 0.33886305589112453 - }, - "006081": { - "activation_energy_pred": 83.70708687583101, - "activation_energy_ref": 87.21035299656796, - "activation_energy_abs_error": 3.503266120736953, - "enthalpy_of_reaction_pred": 52.33663435550989, - "enthalpy_of_reaction_ref": 50.76254484214587, - "enthalpy_of_reaction_abs_error": 1.5740895133640151 - }, - "011036": { - "activation_energy_pred": 121.13543726262287, - "activation_energy_ref": 122.2812034827657, - "activation_energy_abs_error": 1.145766220142832, - "enthalpy_of_reaction_pred": 51.07551063611754, - "enthalpy_of_reaction_ref": 50.29407847719267, - "enthalpy_of_reaction_abs_error": 0.7814321589248721 - }, - "008927": { - "activation_energy_pred": 105.10114997299388, - "activation_energy_ref": 104.74864576960681, - "activation_energy_abs_error": 0.35250420338707045, - "enthalpy_of_reaction_pred": 46.32377662189538, - "enthalpy_of_reaction_ref": 45.21354986296501, - "enthalpy_of_reaction_abs_error": 1.1102267589303665 - }, - "007153": { - "activation_energy_pred": 90.12530580497696, - "activation_energy_ref": 93.32541653318913, - "activation_energy_abs_error": 3.2001107282121666, - "enthalpy_of_reaction_pred": 38.37419317633612, - "enthalpy_of_reaction_ref": 38.358444475830765, - "enthalpy_of_reaction_abs_error": 0.015748700505355373 - }, - "002421": { - "activation_energy_pred": 75.85884372916189, - "activation_energy_ref": 76.09968973181094, - "activation_energy_abs_error": 0.2408460026490502, - "enthalpy_of_reaction_pred": 13.185498887760332, - "enthalpy_of_reaction_ref": 13.525099816004513, - "enthalpy_of_reaction_abs_error": 0.339600928244181 - }, - "000376": { - "activation_energy_pred": 72.58217406534823, - "activation_energy_ref": 73.16802663297858, - "activation_energy_abs_error": 0.5858525676303543, - "enthalpy_of_reaction_pred": 7.409101851546438, - "enthalpy_of_reaction_ref": 5.03431248042034, - "enthalpy_of_reaction_abs_error": 2.3747893711260986 - }, - "005604": { - "activation_energy_pred": 83.24542551426566, - "activation_energy_ref": 80.41307329564006, - "activation_energy_abs_error": 2.8323522186256014, - "enthalpy_of_reaction_pred": 60.33125793392537, - "enthalpy_of_reaction_ref": 53.03693552836194, - "enthalpy_of_reaction_abs_error": 7.294322405563435 - }, - "005258": { - "activation_energy_pred": 86.18429418184678, - "activation_energy_ref": 85.88651312483125, - "activation_energy_abs_error": 0.29778105701552704, - "enthalpy_of_reaction_pred": 70.09370672615478, - "enthalpy_of_reaction_ref": 69.46836212155176, - "enthalpy_of_reaction_abs_error": 0.6253446046030149 - }, - "003993": { - "activation_energy_pred": 61.7275020518573, - "activation_energy_ref": 63.09747314735432, - "activation_energy_abs_error": 1.3699710954970215, - "enthalpy_of_reaction_pred": 67.72909975226503, - "enthalpy_of_reaction_ref": 24.020701722911326, - "enthalpy_of_reaction_abs_error": 43.7083980293537 - }, - "002841": { - "activation_energy_pred": 61.55860155369737, - "activation_energy_ref": 61.89171059950604, - "activation_energy_abs_error": 0.3331090458086692, - "enthalpy_of_reaction_pred": 6.01285773361451, - "enthalpy_of_reaction_ref": 6.463331783976173, - "enthalpy_of_reaction_abs_error": 0.4504740503616631 - }, - "008547": { - "activation_energy_pred": 96.07060333935078, - "activation_energy_ref": 96.447217756795, - "activation_energy_abs_error": 0.3766144174442161, - "enthalpy_of_reaction_pred": 75.82506362954155, - "enthalpy_of_reaction_ref": 76.52412476259633, - "enthalpy_of_reaction_abs_error": 0.6990611330547836 - }, - "009495": { - "activation_energy_pred": 64.31730968991178, - "activation_energy_ref": 66.70463994189049, - "activation_energy_abs_error": 2.3873302519787103, - "enthalpy_of_reaction_pred": 44.36453084353707, - "enthalpy_of_reaction_ref": 43.68437063830788, - "enthalpy_of_reaction_abs_error": 0.6801602052291855 - }, - "011658": { - "activation_energy_pred": 73.77573758547078, - "activation_energy_ref": 76.71750679740217, - "activation_energy_abs_error": 2.941769211931387, - "enthalpy_of_reaction_pred": 27.0240797016304, - "enthalpy_of_reaction_ref": 27.205507907347055, - "enthalpy_of_reaction_abs_error": 0.18142820571665652 - }, - "008775": { - "activation_energy_pred": 108.70436059986241, - "activation_energy_ref": 111.07103717385326, - "activation_energy_abs_error": 2.366676573990844, - "enthalpy_of_reaction_pred": 47.15701907937182, - "enthalpy_of_reaction_ref": 46.05586257620598, - "enthalpy_of_reaction_abs_error": 1.1011565031658392 - }, - "005856": { - "activation_energy_pred": 111.294168237946, - "activation_energy_ref": 112.15487156054587, - "activation_energy_abs_error": 0.8607033225998748, - "enthalpy_of_reaction_pred": 18.815515492286067, - "enthalpy_of_reaction_ref": 18.904348217562074, - "enthalpy_of_reaction_abs_error": 0.08883272527600639 - }, - "004984": { - "activation_energy_pred": 94.61805905538495, - "activation_energy_ref": 98.44557199277915, - "activation_energy_abs_error": 3.8275129373942036, - "enthalpy_of_reaction_pred": 82.84006431876332, - "enthalpy_of_reaction_ref": 87.19876270875102, - "enthalpy_of_reaction_abs_error": 4.358698389987694 - }, - "000518": { - "activation_energy_pred": 92.08455158333527, - "activation_energy_ref": 93.77633767115185, - "activation_energy_abs_error": 1.6917860878165811, - "enthalpy_of_reaction_pred": 26.573678373271832, - "enthalpy_of_reaction_ref": 26.565139720856678, - "enthalpy_of_reaction_abs_error": 0.008538652415154502 - }, - "007359": { - "activation_energy_pred": 105.10114997299388, - "activation_energy_ref": 109.67172862301231, - "activation_energy_abs_error": 4.570578650018433, - "enthalpy_of_reaction_pred": 68.41596177799511, - "enthalpy_of_reaction_ref": 68.25118254128029, - "enthalpy_of_reaction_abs_error": 0.1647792367148213 - }, - "008311": { - "activation_energy_pred": 71.38861054516747, - "activation_energy_ref": 71.28657031684997, - "activation_energy_abs_error": 0.10204022831749171, - "enthalpy_of_reaction_pred": 72.51461386607843, - "enthalpy_of_reaction_ref": 68.58110228681471, - "enthalpy_of_reaction_abs_error": 3.9335115792637225 - }, - "000940": { - "activation_energy_pred": 65.39827287796652, - "activation_energy_ref": 66.37798368476797, - "activation_energy_abs_error": 0.9797108068014495, - "enthalpy_of_reaction_pred": 18.151173532940447, - "enthalpy_of_reaction_ref": 15.28849487248226, - "enthalpy_of_reaction_abs_error": 2.8626786604581866 - }, - "001892": { - "activation_energy_pred": 105.50651116852532, - "activation_energy_ref": 108.26529752608621, - "activation_energy_abs_error": 2.7587863575608935, - "enthalpy_of_reaction_pred": 72.59343409855501, - "enthalpy_of_reaction_ref": 72.21386224252637, - "enthalpy_of_reaction_abs_error": 0.3795718560286332 - }, - "011832": { - "activation_energy_pred": 78.50495153327938, - "activation_energy_ref": 78.21236583590508, - "activation_energy_abs_error": 0.2925856973743066, - "enthalpy_of_reaction_pred": 10.53939108364284, - "enthalpy_of_reaction_ref": 10.303011851705378, - "enthalpy_of_reaction_abs_error": 0.23637923193746246 - }, - "002419": { - "activation_energy_pred": 41.24550164464745, - "activation_energy_ref": 42.975871805421775, - "activation_energy_abs_error": 1.7303701607743278, - "enthalpy_of_reaction_pred": -28.93828534716158, - "enthalpy_of_reaction_ref": -28.974686969449976, - "enthalpy_of_reaction_abs_error": 0.03640162228839472 - }, - "006885": { - "activation_energy_pred": 91.81431078634341, - "activation_energy_ref": 92.41403711767634, - "activation_energy_abs_error": 0.5997263313329313, - "enthalpy_of_reaction_pred": 49.904467182350345, - "enthalpy_of_reaction_ref": 51.71338719749474, - "enthalpy_of_reaction_abs_error": 1.8089200151443947 - }, - "007957": { - "activation_energy_pred": 91.7017104542465, - "activation_energy_ref": 93.64082675415557, - "activation_energy_abs_error": 1.9391162999090739, - "enthalpy_of_reaction_pred": 48.86854412712273, - "enthalpy_of_reaction_ref": 52.08013973975903, - "enthalpy_of_reaction_abs_error": 3.2115956126363017 - }, - "008123": { - "activation_energy_pred": 96.65612506621983, - "activation_energy_ref": 99.04009967262391, - "activation_energy_abs_error": 2.383974606404081, - "enthalpy_of_reaction_pred": 79.58591472133412, - "enthalpy_of_reaction_ref": 79.40431985002942, - "enthalpy_of_reaction_abs_error": 0.18159487130469643 - }, - "009237": { - "activation_energy_pred": 52.381674488366116, - "activation_energy_ref": 44.97382179979468, - "activation_energy_abs_error": 7.407852688571438, - "enthalpy_of_reaction_pred": -36.18974673378398, - "enthalpy_of_reaction_ref": -38.95404287503334, - "enthalpy_of_reaction_abs_error": 2.7642961412493605 - }, - "000188": { - "activation_energy_pred": 52.12269372455194, - "activation_energy_ref": 49.33234952305793, - "activation_energy_abs_error": 2.7903442014940083, - "enthalpy_of_reaction_pred": 56.69426720740739, - "enthalpy_of_reaction_ref": 48.19856174453162, - "enthalpy_of_reaction_abs_error": 8.495705462875776 - }, - "004528": { - "activation_energy_pred": 83.76338704189402, - "activation_energy_ref": 87.46913952575414, - "activation_energy_abs_error": 3.705752483860124, - "enthalpy_of_reaction_pred": 6.89114032391808, - "enthalpy_of_reaction_ref": 7.742779817432165, - "enthalpy_of_reaction_abs_error": 0.8516394935140852 - }, - "001866": { - "activation_energy_pred": 119.79549331075395, - "activation_energy_ref": 122.72684783098521, - "activation_energy_abs_error": 2.9313545202312525, - "enthalpy_of_reaction_pred": 36.36990726512158, - "enthalpy_of_reaction_ref": 36.020752644195454, - "enthalpy_of_reaction_abs_error": 0.3491546209261287 - }, - "001268": { - "activation_energy_pred": 70.43150772241643, - "activation_energy_ref": 71.8730923566327, - "activation_energy_abs_error": 1.4415846342162695, - "enthalpy_of_reaction_pred": 32.75543660504627, - "enthalpy_of_reaction_ref": 25.654337112035137, - "enthalpy_of_reaction_abs_error": 7.101099493011134 - }, - "009839": { - "activation_energy_pred": 53.14735674657277, - "activation_energy_ref": 52.55910465159104, - "activation_energy_abs_error": 0.5882520949817263, - "enthalpy_of_reaction_pred": 23.17314834415447, - "enthalpy_of_reaction_ref": 20.161604504683055, - "enthalpy_of_reaction_abs_error": 3.0115438394714147 - }, - "010128": { - "activation_energy_pred": 101.00249788491055, - "activation_energy_ref": 106.23841351011652, - "activation_energy_abs_error": 5.235915625205962, - "enthalpy_of_reaction_pred": 62.80846523991204, - "enthalpy_of_reaction_ref": 70.26546158659039, - "enthalpy_of_reaction_abs_error": 7.456996346678352 - }, - "009005": { - "activation_energy_pred": 120.21211453949218, - "activation_energy_ref": 120.78423852255219, - "activation_energy_abs_error": 0.5721239830600098, - "enthalpy_of_reaction_pred": 77.5140686108789, - "enthalpy_of_reaction_ref": 81.03219614562113, - "enthalpy_of_reaction_abs_error": 3.5181275347422343 - }, - "006871": { - "activation_energy_pred": 69.11408383696107, - "activation_energy_ref": 72.61663778065122, - "activation_energy_abs_error": 3.5025539436901454, - "enthalpy_of_reaction_pred": 21.281462765065953, - "enthalpy_of_reaction_ref": 23.739288395212498, - "enthalpy_of_reaction_abs_error": 2.4578256301465444 - }, - "010914": { - "activation_energy_pred": 89.69742454303196, - "activation_energy_ref": 89.4281973001489, - "activation_energy_abs_error": 0.269227242883062, - "enthalpy_of_reaction_pred": 28.03748269044445, - "enthalpy_of_reaction_ref": 28.78540357539896, - "enthalpy_of_reaction_abs_error": 0.7479208849545103 - }, - "003967": { - "activation_energy_pred": 106.15959309460595, - "activation_energy_ref": 105.92873326624976, - "activation_energy_abs_error": 0.2308598283561878, - "enthalpy_of_reaction_pred": 38.71199417259777, - "enthalpy_of_reaction_ref": 38.72115140189999, - "enthalpy_of_reaction_abs_error": 0.009157229302218184 - }, - "006429": { - "activation_energy_pred": 57.08836836973205, - "activation_energy_ref": 57.84517919487553, - "activation_energy_abs_error": 0.7568108251434751, - "enthalpy_of_reaction_pred": 14.457882640388561, - "enthalpy_of_reaction_ref": 14.522399331588531, - "enthalpy_of_reaction_abs_error": 0.0645166911999695 - }, - "002089": { - "activation_energy_pred": 137.0796442865685, - "activation_energy_ref": 140.68310049027787, - "activation_energy_abs_error": 3.6034562037093565, - "enthalpy_of_reaction_pred": 85.93657345121028, - "enthalpy_of_reaction_ref": 86.27745697222417, - "enthalpy_of_reaction_abs_error": 0.3408835210138932 - }, - "009461": { - "activation_energy_pred": 100.05665509533719, - "activation_energy_ref": 100.21144439378986, - "activation_energy_abs_error": 0.15478929845266975, - "enthalpy_of_reaction_pred": 45.24281343384064, - "enthalpy_of_reaction_ref": 39.99046271032421, - "enthalpy_of_reaction_abs_error": 5.252350723516429 - }, - "003369": { - "activation_energy_pred": 78.84275252954103, - "activation_energy_ref": 79.91018301714212, - "activation_energy_abs_error": 1.0674304876010865, - "enthalpy_of_reaction_pred": 37.473390519589884, - "enthalpy_of_reaction_ref": 38.693971331987996, - "enthalpy_of_reaction_abs_error": 1.2205808123981114 - }, - "008781": { - "activation_energy_pred": 115.05501932973857, - "activation_energy_ref": 122.95750436649541, - "activation_energy_abs_error": 7.902485036756843, - "enthalpy_of_reaction_pred": 61.81758231751155, - "enthalpy_of_reaction_ref": 57.520692551654065, - "enthalpy_of_reaction_abs_error": 4.296889765857486 - }, - "009653": { - "activation_energy_pred": 53.68783834061469, - "activation_energy_ref": 57.50218234065687, - "activation_energy_abs_error": 3.8143440000421833, - "enthalpy_of_reaction_pred": -12.476116795587586, - "enthalpy_of_reaction_ref": -10.980317942827241, - "enthalpy_of_reaction_abs_error": 1.4957988527603447 - }, - "004970": { - "activation_energy_pred": 79.92371571762487, - "activation_energy_ref": 81.35412543680286, - "activation_energy_abs_error": 1.4304097191779874, - "enthalpy_of_reaction_pred": 7.183901187352603, - "enthalpy_of_reaction_ref": 6.781123152381042, - "enthalpy_of_reaction_abs_error": 0.4027780349715613 - }, - "011031": { - "activation_energy_pred": 89.76498474230175, - "activation_energy_ref": 90.65040034454432, - "activation_energy_abs_error": 0.8854156022425741, - "enthalpy_of_reaction_pred": 8.613925404904876, - "enthalpy_of_reaction_ref": 6.113129740755539, - "enthalpy_of_reaction_abs_error": 2.5007956641493365 - }, - "006086": { - "activation_energy_pred": 71.10710971496883, - "activation_energy_ref": 74.776895165327, - "activation_energy_abs_error": 3.6697854503581766, - "enthalpy_of_reaction_pred": 40.93022071479936, - "enthalpy_of_reaction_ref": 35.95352134434506, - "enthalpy_of_reaction_abs_error": 4.976699370454298 - }, - "007154": { - "activation_energy_pred": 82.15320229297504, - "activation_energy_ref": 83.5915450231696, - "activation_energy_abs_error": 1.438342730194563, - "enthalpy_of_reaction_pred": 37.45087045317632, - "enthalpy_of_reaction_ref": 38.47021451391629, - "enthalpy_of_reaction_abs_error": 1.019344060739968 - }, - "008920": { - "activation_energy_pred": 89.47222387886723, - "activation_energy_ref": 91.76464603556087, - "activation_energy_abs_error": 2.2924221566936467, - "enthalpy_of_reaction_pred": 52.49427482046303, - "enthalpy_of_reaction_ref": 35.67024174082326, - "enthalpy_of_reaction_abs_error": 16.824033079639776 - }, - "002426": { - "activation_energy_pred": 59.543055609305156, - "activation_energy_ref": 62.937794645142276, - "activation_energy_abs_error": 3.3947390358371194, - "enthalpy_of_reaction_pred": -6.733499858964933, - "enthalpy_of_reaction_ref": -3.766048673482146, - "enthalpy_of_reaction_abs_error": 2.967451185482787 - }, - "007968": { - "activation_energy_pred": 76.02774422729271, - "activation_energy_ref": 77.58466210789629, - "activation_energy_abs_error": 1.556917880603578, - "enthalpy_of_reaction_pred": 30.73989066062495, - "enthalpy_of_reaction_ref": 32.372002116113435, - "enthalpy_of_reaction_abs_error": 1.6321114554884844 - }, - "000371": { - "activation_energy_pred": 89.70868457626784, - "activation_energy_ref": 90.62418845904176, - "activation_energy_abs_error": 0.915503882773919, - "enthalpy_of_reaction_pred": 144.66890666948166, - "enthalpy_of_reaction_ref": 49.95845711801667, - "enthalpy_of_reaction_abs_error": 94.71044955146499 - }, - "005603": { - "activation_energy_pred": 86.70225570944604, - "activation_energy_ref": 87.84312348690582, - "activation_energy_abs_error": 1.140867777459789, - "enthalpy_of_reaction_pred": 77.15374754817458, - "enthalpy_of_reaction_ref": 75.55471358678187, - "enthalpy_of_reaction_abs_error": 1.5990339613927063 - }, - "000143": { - "activation_energy_pred": 34.38814142034971, - "activation_energy_ref": 36.70094226670335, - "activation_energy_abs_error": 2.312800846353639, - "enthalpy_of_reaction_pred": 5.900257401517592, - "enthalpy_of_reaction_ref": 6.266847091465024, - "enthalpy_of_reaction_abs_error": 0.3665896899474319 - }, - "001091": { - "activation_energy_pred": 58.7773733510694, - "activation_energy_ref": 61.45616658066865, - "activation_energy_abs_error": 2.6787932295992505, - "enthalpy_of_reaction_pred": 30.71737059421139, - "enthalpy_of_reaction_ref": 30.452375466848025, - "enthalpy_of_reaction_abs_error": 0.2649951273633633 - }, - "005431": { - "activation_energy_pred": 71.83901187352603, - "activation_energy_ref": 74.17508147328044, - "activation_energy_abs_error": 2.33606959975441, - "enthalpy_of_reaction_pred": 46.14361609055777, - "enthalpy_of_reaction_ref": 47.95333349829889, - "enthalpy_of_reaction_abs_error": 1.8097174077411182 - }, - "011203": { - "activation_energy_pred": 98.27756984831649, - "activation_energy_ref": 96.8774806560541, - "activation_energy_abs_error": 1.400089192262385, - "enthalpy_of_reaction_pred": 23.263228609837824, - "enthalpy_of_reaction_ref": 24.073081819253275, - "enthalpy_of_reaction_abs_error": 0.8098532094154507 - }, - "007366": { - "activation_energy_pred": 65.73607387425727, - "activation_energy_ref": 69.64390625897795, - "activation_energy_abs_error": 3.9078323847206775, - "enthalpy_of_reaction_pred": 58.98005394884967, - "enthalpy_of_reaction_ref": 63.10016353134415, - "enthalpy_of_reaction_abs_error": 4.120109582494479 - }, - "002614": { - "activation_energy_pred": 71.50121087726438, - "activation_energy_ref": 74.71333529776894, - "activation_energy_abs_error": 3.2121244205045514, - "enthalpy_of_reaction_pred": 62.988625771249644, - "enthalpy_of_reaction_ref": 65.74010106321657, - "enthalpy_of_reaction_abs_error": 2.7514752919669263 - }, - "005869": { - "activation_energy_pred": 80.50923744446482, - "activation_energy_ref": 81.17732584118494, - "activation_energy_abs_error": 0.6680883967201225, - "enthalpy_of_reaction_pred": 30.80745085986564, - "enthalpy_of_reaction_ref": 32.56509405327961, - "enthalpy_of_reaction_abs_error": 1.7576431934139691 - }, - "000527": { - "activation_energy_pred": 54.18327980180038, - "activation_energy_ref": 58.256023751426255, - "activation_energy_abs_error": 4.072743949625874, - "enthalpy_of_reaction_pred": 9.683628559752833, - "enthalpy_of_reaction_ref": 5.470111456350423, - "enthalpy_of_reaction_abs_error": 4.21351710340241 - }, - "005055": { - "activation_energy_pred": 85.32853165792767, - "activation_energy_ref": 87.07940884234267, - "activation_energy_abs_error": 1.7508771844150033, - "enthalpy_of_reaction_pred": 81.83792136312695, - "enthalpy_of_reaction_ref": 83.74024160797126, - "enthalpy_of_reaction_abs_error": 1.9023202448443044 - }, - "004187": { - "activation_energy_pred": 72.23311303585069, - "activation_energy_ref": 73.50568407200626, - "activation_energy_abs_error": 1.2725710361555684, - "enthalpy_of_reaction_pred": 0.7319021585863084, - "enthalpy_of_reaction_ref": 2.0479544028348755, - "enthalpy_of_reaction_abs_error": 1.3160522442485671 - }, - "007702": { - "activation_energy_pred": 94.5842789557646, - "activation_energy_ref": 97.2505914378853, - "activation_energy_abs_error": 2.666312482120702, - "enthalpy_of_reaction_pred": 61.61490171976038, - "enthalpy_of_reaction_ref": 57.825364140677266, - "enthalpy_of_reaction_abs_error": 3.7895375790831167 - }, - "011667": { - "activation_energy_pred": 131.53970794772613, - "activation_energy_ref": 138.70098337504896, - "activation_energy_abs_error": 7.161275427322835, - "enthalpy_of_reaction_pred": 47.179539145785384, - "enthalpy_of_reaction_ref": 37.292772095126566, - "enthalpy_of_reaction_abs_error": 9.886767050658818 - }, - "002270": { - "activation_energy_pred": 60.38755809995928, - "activation_energy_ref": 62.041062806209084, - "activation_energy_abs_error": 1.6535047062498052, - "enthalpy_of_reaction_pred": -17.227850809809752, - "enthalpy_of_reaction_ref": -16.393421232292894, - "enthalpy_of_reaction_abs_error": 0.8344295775168575 - }, - "009698": { - "activation_energy_pred": 110.77620671031764, - "activation_energy_ref": 125.87647062729229, - "activation_energy_abs_error": 15.100263916974654, - "enthalpy_of_reaction_pred": 19.27717685382231, - "enthalpy_of_reaction_ref": 19.81631454269518, - "enthalpy_of_reaction_abs_error": 0.5391376888728701 - }, - "007530": { - "activation_energy_pred": 104.79712907632347, - "activation_energy_ref": 109.84635239231284, - "activation_energy_abs_error": 5.049223315989366, - "enthalpy_of_reaction_pred": 65.54465330968378, - "enthalpy_of_reaction_ref": 65.96104852145072, - "enthalpy_of_reaction_abs_error": 0.4163952117669396 - }, - "010587": { - "activation_energy_pred": 87.87329916318413, - "activation_energy_ref": 89.9994445675693, - "activation_energy_abs_error": 2.12614540438517, - "enthalpy_of_reaction_pred": 76.74838635267224, - "enthalpy_of_reaction_ref": 75.18307136534713, - "enthalpy_of_reaction_abs_error": 1.5653149873251095 - }, - "011455": { - "activation_energy_pred": 89.90010514081223, - "activation_energy_ref": 93.26342612956068, - "activation_energy_abs_error": 3.3633209887484554, - "enthalpy_of_reaction_pred": 34.92862301436253, - "enthalpy_of_reaction_ref": 31.616617408610182, - "enthalpy_of_reaction_abs_error": 3.312005605752347 - }, - "003190": { - "activation_energy_pred": 68.1119408813538, - "activation_energy_ref": 71.15372192245559, - "activation_energy_abs_error": 3.0417810411017854, - "enthalpy_of_reaction_pred": 67.3800387227675, - "enthalpy_of_reaction_ref": 70.48158914482337, - "enthalpy_of_reaction_abs_error": 3.1015504220558796 - }, - "008578": { - "activation_energy_pred": 80.2727767470933, - "activation_energy_ref": 83.02014928701101, - "activation_energy_abs_error": 2.7473725399177056, - "enthalpy_of_reaction_pred": 51.098030702531105, - "enthalpy_of_reaction_ref": 52.00668699751259, - "enthalpy_of_reaction_abs_error": 0.9086562949814834 - }, - "002042": { - "activation_energy_pred": 87.33281756914221, - "activation_energy_ref": 88.00466845324263, - "activation_energy_abs_error": 0.6718508841004223, - "enthalpy_of_reaction_pred": 69.67708549741656, - "enthalpy_of_reaction_ref": 70.96139811963076, - "enthalpy_of_reaction_abs_error": 1.2843126222142018 - }, - "000715": { - "activation_energy_pred": 71.45617074443726, - "activation_energy_ref": 71.70789158300613, - "activation_energy_abs_error": 0.25172083856887184, - "enthalpy_of_reaction_pred": 22.249825621023774, - "enthalpy_of_reaction_ref": 22.923333275160985, - "enthalpy_of_reaction_abs_error": 0.6735076541372109 - }, - "005267": { - "activation_energy_pred": 85.38483182399068, - "activation_energy_ref": 87.35346813581418, - "activation_energy_abs_error": 1.9686363118235022, - "enthalpy_of_reaction_pred": 82.26580262510106, - "enthalpy_of_reaction_ref": 83.52980556056718, - "enthalpy_of_reaction_abs_error": 1.2640029354661237 - }, - "001401": { - "activation_energy_pred": 85.19341125941719, - "activation_energy_ref": 86.90455302005284, - "activation_energy_abs_error": 1.7111417606356554, - "enthalpy_of_reaction_pred": 40.86266051552957, - "enthalpy_of_reaction_ref": 37.61839227142627, - "enthalpy_of_reaction_abs_error": 3.2442682441032957 - }, - "004173": { - "activation_energy_pred": 117.89254769842955, - "activation_energy_ref": 119.25970449935994, - "activation_energy_abs_error": 1.3671568009303883, - "enthalpy_of_reaction_pred": 31.0776916568866, - "enthalpy_of_reaction_ref": 32.02189802707289, - "enthalpy_of_reaction_abs_error": 0.9442063701862935 - }, - "010741": { - "activation_energy_pred": 66.2765554682992, - "activation_energy_ref": 67.18457485781983, - "activation_energy_abs_error": 0.9080193895206321, - "enthalpy_of_reaction_pred": 32.54149597408832, - "enthalpy_of_reaction_ref": 26.540661518403795, - "enthalpy_of_reaction_abs_error": 6.000834455684526 - }, - "006624": { - "activation_energy_pred": 51.570952097303234, - "activation_energy_ref": 66.44648117315955, - "activation_energy_abs_error": 14.87552907585632, - "enthalpy_of_reaction_pred": -7.76942291422165, - "enthalpy_of_reaction_ref": -9.524380617309362, - "enthalpy_of_reaction_abs_error": 1.7549577030877117 - }, - "011693": { - "activation_energy_pred": 77.62666894297581, - "activation_energy_ref": 79.0590766374662, - "activation_energy_abs_error": 1.4324076944903936, - "enthalpy_of_reaction_pred": 12.858957924705464, - "enthalpy_of_reaction_ref": 12.458623533020727, - "enthalpy_of_reaction_abs_error": 0.40033439168473706 - }, - "003356": { - "activation_energy_pred": 69.87976609516772, - "activation_energy_ref": 74.71019944478758, - "activation_energy_abs_error": 4.830433349619852, - "enthalpy_of_reaction_pred": 64.8577912839246, - "enthalpy_of_reaction_ref": 68.43259784535621, - "enthalpy_of_reaction_abs_error": 3.5748065614316147 - }, - "002284": { - "activation_energy_pred": 90.28294626993011, - "activation_energy_ref": 93.1405598417332, - "activation_energy_abs_error": 2.8576135718030855, - "enthalpy_of_reaction_pred": 54.003119270462776, - "enthalpy_of_reaction_ref": 58.49210159206996, - "enthalpy_of_reaction_abs_error": 4.488982321607182 - }, - "010573": { - "activation_energy_pred": 75.05938137130579, - "activation_energy_ref": 77.54175156832207, - "activation_energy_abs_error": 2.48237019701628, - "enthalpy_of_reaction_pred": 68.21328118024394, - "enthalpy_of_reaction_ref": 71.19787405224633, - "enthalpy_of_reaction_abs_error": 2.984592872002395 - }, - "003958": { - "activation_energy_pred": 47.52860017528292, - "activation_energy_ref": 48.59928739746101, - "activation_energy_abs_error": 1.070687222178094, - "enthalpy_of_reaction_pred": 13.399439518747386, - "enthalpy_of_reaction_ref": 14.074909164337441, - "enthalpy_of_reaction_abs_error": 0.6754696455900557 - }, - "006416": { - "activation_energy_pred": 67.22239825784345, - "activation_energy_ref": 60.06710732993088, - "activation_energy_abs_error": 7.155290927912574, - "enthalpy_of_reaction_pred": 19.367257119505666, - "enthalpy_of_reaction_ref": 18.34451070346404, - "enthalpy_of_reaction_abs_error": 1.0227464160416275 - }, - "003164": { - "activation_energy_pred": 82.53604342212202, - "activation_energy_ref": 88.94244267328759, - "activation_energy_abs_error": 6.406399251165567, - "enthalpy_of_reaction_pred": -0.09008026565425098, - "enthalpy_of_reaction_ref": -2.7987632486619987, - "enthalpy_of_reaction_abs_error": 2.7086829830077477 - }, - "001633": { - "activation_energy_pred": 88.79662188631482, - "activation_energy_ref": 91.25333163098549, - "activation_energy_abs_error": 2.456709744670661, - "enthalpy_of_reaction_pred": 54.99400219283416, - "enthalpy_of_reaction_ref": 61.90866044553695, - "enthalpy_of_reaction_abs_error": 6.914658252702793 - }, - "005293": { - "activation_energy_pred": 65.60095347574679, - "activation_energy_ref": 70.04497641458875, - "activation_energy_abs_error": 4.444022938841954, - "enthalpy_of_reaction_pred": -29.478766941203503, - "enthalpy_of_reaction_ref": -29.599078639846994, - "enthalpy_of_reaction_abs_error": 0.12031169864349067 - }, - "004341": { - "activation_energy_pred": 95.87918277477729, - "activation_energy_ref": 101.05245533876587, - "activation_energy_abs_error": 5.173272563988576, - "enthalpy_of_reaction_pred": 46.19991625659168, - "enthalpy_of_reaction_ref": 48.586755594442366, - "enthalpy_of_reaction_abs_error": 2.386839337850688 - }, - "009806": { - "activation_energy_pred": 99.24593270427431, - "activation_energy_ref": 98.5833647850668, - "activation_energy_abs_error": 0.662567919207504, - "enthalpy_of_reaction_pred": 63.213826435414376, - "enthalpy_of_reaction_ref": 61.4181087599427, - "enthalpy_of_reaction_abs_error": 1.7957176754716784 - }, - "006072": { - "activation_energy_pred": 84.93443049560301, - "activation_energy_ref": 86.16442250253749, - "activation_energy_abs_error": 1.2299920069344807, - "enthalpy_of_reaction_pred": 16.935089946346125, - "enthalpy_of_reaction_ref": 14.406138396559982, - "enthalpy_of_reaction_abs_error": 2.528951549786143 - }, - "010117": { - "activation_energy_pred": 69.11408383696107, - "activation_energy_ref": 74.03502180302166, - "activation_energy_abs_error": 4.920937966060592, - "enthalpy_of_reaction_pred": 66.90711732799537, - "enthalpy_of_reaction_ref": 66.93049057069584, - "enthalpy_of_reaction_abs_error": 0.023373242700472474 - }, - "003500": { - "activation_energy_pred": 67.83044005112606, - "activation_energy_ref": 69.07827118501882, - "activation_energy_abs_error": 1.2478311338927597, - "enthalpy_of_reaction_pred": 36.257306933024665, - "enthalpy_of_reaction_ref": 37.42568436998408, - "enthalpy_of_reaction_abs_error": 1.1683774369594175 - }, - "000385": { - "activation_energy_pred": 99.7413741654891, - "activation_energy_ref": 100.18564741752925, - "activation_energy_abs_error": 0.4442732520401478, - "enthalpy_of_reaction_pred": 32.181174911384005, - "enthalpy_of_reaction_ref": 23.166683824791107, - "enthalpy_of_reaction_abs_error": 9.014491086592898 - }, - "001257": { - "activation_energy_pred": 62.864765405945946, - "activation_energy_ref": 64.16420727397781, - "activation_energy_abs_error": 1.2994418680318631, - "enthalpy_of_reaction_pred": 49.26264528944739, - "enthalpy_of_reaction_ref": 50.57656296348432, - "enthalpy_of_reaction_abs_error": 1.3139176740369294 - }, - "004725": { - "activation_energy_pred": 125.94347144284984, - "activation_energy_ref": 128.30922806999297, - "activation_energy_abs_error": 2.365756627143128, - "enthalpy_of_reaction_pred": 35.35650427630753, - "enthalpy_of_reaction_ref": 33.81878288646112, - "enthalpy_of_reaction_abs_error": 1.5377213898464106 - }, - "001065": { - "activation_energy_pred": 58.473352454428095, - "activation_energy_ref": 60.62846467192867, - "activation_energy_abs_error": 2.155112217500573, - "enthalpy_of_reaction_pred": 44.66855174017837, - "enthalpy_of_reaction_ref": 47.50014931024634, - "enthalpy_of_reaction_abs_error": 2.83159757006797 - }, - "004517": { - "activation_energy_pred": 93.07543450573576, - "activation_energy_ref": 92.60581511285272, - "activation_energy_abs_error": 0.46961939288303256, - "enthalpy_of_reaction_pred": 77.91942980641034, - "enthalpy_of_reaction_ref": 79.605831709021, - "enthalpy_of_reaction_abs_error": 1.686401902610669 - }, - "001859": { - "activation_energy_pred": 99.73011413228232, - "activation_energy_ref": 105.31462892302079, - "activation_energy_abs_error": 5.584514790738467, - "enthalpy_of_reaction_pred": 64.95913158284384, - "enthalpy_of_reaction_ref": 63.3515131950262, - "enthalpy_of_reaction_abs_error": 1.607618387817638 - }, - "006240": { - "activation_energy_pred": 82.55856348853558, - "activation_energy_ref": 87.39848221253487, - "activation_energy_abs_error": 4.83991872399929, - "enthalpy_of_reaction_pred": 75.2958420687064, - "enthalpy_of_reaction_ref": 78.71942553814733, - "enthalpy_of_reaction_abs_error": 3.4235834694409277 - }, - "010325": { - "activation_energy_pred": 86.83737610795652, - "activation_energy_ref": 86.43132624292048, - "activation_energy_abs_error": 0.4060498650360387, - "enthalpy_of_reaction_pred": 18.51149459561566, - "enthalpy_of_reaction_ref": 18.216600243729772, - "enthalpy_of_reaction_abs_error": 0.29489435188588686 - }, - "007392": { - "activation_energy_pred": 72.82989479592652, - "activation_energy_ref": 74.39661195056397, - "activation_energy_abs_error": 1.5667171546374448, - "enthalpy_of_reaction_pred": 76.43310542279505, - "enthalpy_of_reaction_ref": 73.37641838015406, - "enthalpy_of_reaction_abs_error": 3.056687042640988 - }, - "009208": { - "activation_energy_pred": 61.34466092271032, - "activation_energy_ref": 64.8597454011906, - "activation_energy_abs_error": 3.5150844784802757, - "enthalpy_of_reaction_pred": -20.268059776251903, - "enthalpy_of_reaction_ref": -19.383282067690743, - "enthalpy_of_reaction_abs_error": 0.8847777085611597 - }, - "003732": { - "activation_energy_pred": 62.1553833137732, - "activation_energy_ref": 64.2644468259241, - "activation_energy_abs_error": 2.1090635121508967, - "enthalpy_of_reaction_pred": -12.532416961650597, - "enthalpy_of_reaction_ref": -11.694584277836839, - "enthalpy_of_reaction_abs_error": 0.8378326838137582 - }, - "009148": { - "activation_energy_pred": 71.45617074443726, - "activation_energy_ref": 71.98597076468286, - "activation_energy_abs_error": 0.5298000202456024, - "enthalpy_of_reaction_pred": 3.1753293649235275, - "enthalpy_of_reaction_ref": 3.677569087885786, - "enthalpy_of_reaction_abs_error": 0.5022397229622584 - }, - "010859": { - "activation_energy_pred": 59.16021448018728, - "activation_energy_ref": 53.81971114894259, - "activation_energy_abs_error": 5.34050333124469, - "enthalpy_of_reaction_pred": -7.927063379145693, - "enthalpy_of_reaction_ref": -8.935284094535746, - "enthalpy_of_reaction_abs_error": 1.0082207153900526 - }, - "003472": { - "activation_energy_pred": 99.78641429831623, - "activation_energy_ref": 100.72463800094556, - "activation_energy_abs_error": 0.9382237026293296, - "enthalpy_of_reaction_pred": 7.341541652276646, - "enthalpy_of_reaction_ref": 7.682643704174552, - "enthalpy_of_reaction_abs_error": 0.34110205189790577 - }, - "006100": { - "activation_energy_pred": 64.90283141678083, - "activation_energy_ref": 68.38852151880565, - "activation_energy_abs_error": 3.4856901020248188, - "enthalpy_of_reaction_pred": -20.324359942271258, - "enthalpy_of_reaction_ref": -20.053605986613547, - "enthalpy_of_reaction_abs_error": 0.2707539556577103 - }, - "009974": { - "activation_energy_pred": 54.09319953611703, - "activation_energy_ref": 51.01592964437441, - "activation_energy_abs_error": 3.077269891742617, - "enthalpy_of_reaction_pred": 3.287929697049549, - "enthalpy_of_reaction_ref": 4.009080448362511, - "enthalpy_of_reaction_abs_error": 0.7211507513129618 - }, - "010065": { - "activation_energy_pred": 67.87548018395319, - "activation_energy_ref": 69.42041243013227, - "activation_energy_abs_error": 1.544932246179087, - "enthalpy_of_reaction_pred": 63.123746169760125, - "enthalpy_of_reaction_ref": 63.990557964134496, - "enthalpy_of_reaction_abs_error": 0.866811794374371 - }, - "004657": { - "activation_energy_pred": 102.30866173713002, - "activation_energy_ref": 107.96017595008016, - "activation_energy_abs_error": 5.651514212950133, - "enthalpy_of_reaction_pred": 31.528092985245166, - "enthalpy_of_reaction_ref": 31.808680857764557, - "enthalpy_of_reaction_abs_error": 0.28058787251939066 - }, - "005785": { - "activation_energy_pred": 113.38853441481479, - "activation_energy_ref": 118.36327537102625, - "activation_energy_abs_error": 4.974740956211463, - "enthalpy_of_reaction_pred": 77.13122748176102, - "enthalpy_of_reaction_ref": 76.92414453017409, - "enthalpy_of_reaction_abs_error": 0.20708295158692636 - }, - "001325": { - "activation_energy_pred": 95.6877622102329, - "activation_energy_ref": 97.3851691854943, - "activation_energy_abs_error": 1.6974069752614014, - "enthalpy_of_reaction_pred": 10.179070020967629, - "enthalpy_of_reaction_ref": 10.135202646808466, - "enthalpy_of_reaction_abs_error": 0.043867374159162864 - }, - "004465": { - "activation_energy_pred": 91.65667032139027, - "activation_energy_ref": 94.49392171137151, - "activation_energy_abs_error": 2.8372513899812475, - "enthalpy_of_reaction_pred": 22.4187261191546, - "enthalpy_of_reaction_ref": 22.282068189349957, - "enthalpy_of_reaction_abs_error": 0.13665792980464175 - }, - "001117": { - "activation_energy_pred": 120.39227507082978, - "activation_energy_ref": 121.59652403011569, - "activation_energy_abs_error": 1.2042489592859056, - "enthalpy_of_reaction_pred": 86.74729584227316, - "enthalpy_of_reaction_ref": 79.44692849475541, - "enthalpy_of_reaction_abs_error": 7.300367347517749 - }, - "002792": { - "activation_energy_pred": 85.48617212285171, - "activation_energy_ref": 89.66893063340103, - "activation_energy_abs_error": 4.18275851054932, - "enthalpy_of_reaction_pred": 29.81656793746515, - "enthalpy_of_reaction_ref": 28.43355036652065, - "enthalpy_of_reaction_abs_error": 1.383017570944503 - }, - "003640": { - "activation_energy_pred": 83.23416548105888, - "activation_energy_ref": 86.1347790187574, - "activation_energy_abs_error": 2.9006135376985185, - "enthalpy_of_reaction_pred": 73.70817738623009, - "enthalpy_of_reaction_ref": 74.60070688946871, - "enthalpy_of_reaction_abs_error": 0.8925295032386202 - }, - "011385": { - "activation_energy_pred": 68.77628284067032, - "activation_energy_ref": 70.36164560780162, - "activation_energy_abs_error": 1.5853627671313006, - "enthalpy_of_reaction_pred": 34.54578188524465, - "enthalpy_of_reaction_ref": 34.190553370834095, - "enthalpy_of_reaction_abs_error": 0.35522851441055536 - }, - "006332": { - "activation_energy_pred": 105.57407136776601, - "activation_energy_ref": 105.85291023246828, - "activation_energy_abs_error": 0.2788388647022657, - "enthalpy_of_reaction_pred": 91.92691111844033, - "enthalpy_of_reaction_ref": 98.47668736265041, - "enthalpy_of_reaction_abs_error": 6.549776244210079 - }, - "010257": { - "activation_energy_pred": 149.64584134786855, - "activation_energy_ref": 173.7957809397194, - "activation_energy_abs_error": 24.149939591850853, - "enthalpy_of_reaction_pred": 111.09148764019483, - "enthalpy_of_reaction_ref": 115.40875812695595, - "enthalpy_of_reaction_abs_error": 4.317270486761117 - }, - "004001": { - "activation_energy_pred": 94.98964015129604, - "activation_energy_ref": 98.97437652901863, - "activation_energy_abs_error": 3.9847363777225837, - "enthalpy_of_reaction_pred": 56.60418694175314, - "enthalpy_of_reaction_ref": 53.10601057644817, - "enthalpy_of_reaction_abs_error": 3.498176365304971 - }, - "001573": { - "activation_energy_pred": 116.11346245140885, - "activation_energy_ref": 120.99017457422451, - "activation_energy_abs_error": 4.876712122815661, - "enthalpy_of_reaction_pred": 90.44058673482505, - "enthalpy_of_reaction_ref": 89.0001153726771, - "enthalpy_of_reaction_abs_error": 1.440471362147946 - }, - "003224": { - "activation_energy_pred": 125.08770891898894, - "activation_energy_ref": 126.25215288007166, - "activation_energy_abs_error": 1.1644439610827249, - "enthalpy_of_reaction_pred": 97.7821283871017, - "enthalpy_of_reaction_ref": 97.56508976209443, - "enthalpy_of_reaction_abs_error": 0.21703862500726245 - }, - "007684": { - "activation_energy_pred": 117.05930524095311, - "activation_energy_ref": 118.01434635618352, - "activation_energy_abs_error": 0.955041115230415, - "enthalpy_of_reaction_pred": 75.44222250042367, - "enthalpy_of_reaction_ref": 74.24779055407271, - "enthalpy_of_reaction_abs_error": 1.19443194635096 - }, - "010633": { - "activation_energy_pred": 104.94350950804073, - "activation_energy_ref": 107.12651634105714, - "activation_energy_abs_error": 2.1830068330164067, - "enthalpy_of_reaction_pred": -4.233772486593807, - "enthalpy_of_reaction_ref": -3.175917952437885, - "enthalpy_of_reaction_abs_error": 1.057854534155922 - }, - "006756": { - "activation_energy_pred": 66.11891500334605, - "activation_energy_ref": 67.43767979094991, - "activation_energy_abs_error": 1.3187647876038682, - "enthalpy_of_reaction_pred": 66.77199692945578, - "enthalpy_of_reaction_ref": 56.141002519085305, - "enthalpy_of_reaction_abs_error": 10.630994410370477 - }, - "003016": { - "activation_energy_pred": 92.95157414043206, - "activation_energy_ref": 98.37385531808832, - "activation_energy_abs_error": 5.422281177656259, - "enthalpy_of_reaction_pred": 19.750098248623544, - "enthalpy_of_reaction_ref": 20.3193323937885, - "enthalpy_of_reaction_abs_error": 0.5692341451649554 - }, - "010401": { - "activation_energy_pred": 81.06097907171352, - "activation_energy_ref": 83.09023249181337, - "activation_energy_abs_error": 2.029253420099849, - "enthalpy_of_reaction_pred": 62.54948447609786, - "enthalpy_of_reaction_ref": 65.49405266219401, - "enthalpy_of_reaction_abs_error": 2.9445681860961486 - }, - "006564": { - "activation_energy_pred": 112.33009129317361, - "activation_energy_ref": 112.8702723699098, - "activation_energy_abs_error": 0.5401810767361894, - "enthalpy_of_reaction_pred": 36.178486700577196, - "enthalpy_of_reaction_ref": 34.55345175002003, - "enthalpy_of_reaction_abs_error": 1.6250349505571648 - }, - "004233": { - "activation_energy_pred": 91.11618872737745, - "activation_energy_ref": 93.8627204966615, - "activation_energy_abs_error": 2.746531769284047, - "enthalpy_of_reaction_pred": 77.70548917542328, - "enthalpy_of_reaction_ref": 74.78556973047671, - "enthalpy_of_reaction_abs_error": 2.919919444946572 - }, - "001741": { - "activation_energy_pred": 70.881909050775, - "activation_energy_ref": 75.17266851369641, - "activation_energy_abs_error": 4.2907594629214145, - "enthalpy_of_reaction_pred": 17.17155064374674, - "enthalpy_of_reaction_ref": 18.941460946254665, - "enthalpy_of_reaction_abs_error": 1.769910302507924 - }, - "000693": { - "activation_energy_pred": 162.1444782098697, - "activation_energy_ref": 163.99635834916262, - "activation_energy_abs_error": 1.8518801392929163, - "enthalpy_of_reaction_pred": 95.65398211061256, - "enthalpy_of_reaction_ref": 93.82407350739231, - "enthalpy_of_reaction_abs_error": 1.8299086032202467 - }, - "005127": { - "activation_energy_pred": 61.38970105556655, - "activation_energy_ref": 66.816030274058, - "activation_energy_abs_error": 5.426329218491446, - "enthalpy_of_reaction_pred": 49.79186685028253, - "enthalpy_of_reaction_ref": 42.264843419136014, - "enthalpy_of_reaction_abs_error": 7.527023431146517 - }, - "001587": { - "activation_energy_pred": 81.90548156239674, - "activation_energy_ref": 83.48426111289882, - "activation_energy_abs_error": 1.5787795505020767, - "enthalpy_of_reaction_pred": 67.67279958620202, - "enthalpy_of_reaction_ref": 61.10156557071605, - "enthalpy_of_reaction_abs_error": 6.57123401548597 - }, - "000455": { - "activation_energy_pred": 74.78914057428483, - "activation_energy_ref": 89.26221872848691, - "activation_energy_abs_error": 14.473078154202085, - "enthalpy_of_reaction_pred": -1.2498636862146668, - "enthalpy_of_reaction_ref": -3.4069772861839738, - "enthalpy_of_reaction_abs_error": 2.157113599969307 - }, - "008638": { - "activation_energy_pred": 81.00467890567961, - "activation_energy_ref": 82.41820086861844, - "activation_energy_abs_error": 1.4135219629388303, - "enthalpy_of_reaction_pred": 76.70334621981601, - "enthalpy_of_reaction_ref": 78.02848868671572, - "enthalpy_of_reaction_abs_error": 1.325142466899706 - }, - "002302": { - "activation_energy_pred": 68.2358012466575, - "activation_energy_ref": 66.25118140675477, - "activation_energy_abs_error": 1.9846198399027344, - "enthalpy_of_reaction_pred": 24.006390801630914, - "enthalpy_of_reaction_ref": 23.737857736385195, - "enthalpy_of_reaction_abs_error": 0.2685330652457196 - }, - "007670": { - "activation_energy_pred": 110.86628697600099, - "activation_energy_ref": 112.58476008771686, - "activation_energy_abs_error": 1.7184731117158663, - "enthalpy_of_reaction_pred": 51.25567116745515, - "enthalpy_of_reaction_ref": 52.63864536510664, - "enthalpy_of_reaction_abs_error": 1.3829741976514924 - }, - "011715": { - "activation_energy_pred": 94.87703981919913, - "activation_energy_ref": 95.61383707573987, - "activation_energy_abs_error": 0.7367972565407399, - "enthalpy_of_reaction_pred": 16.4621685516031, - "enthalpy_of_reaction_ref": 17.27485206903657, - "enthalpy_of_reaction_abs_error": 0.8126835174334701 - }, - "002130": { - "activation_energy_pred": 66.53553623209882, - "activation_energy_ref": 66.28292635684193, - "activation_energy_abs_error": 0.25260987525689416, - "enthalpy_of_reaction_pred": -9.537248128035571, - "enthalpy_of_reaction_ref": -9.250944064260693, - "enthalpy_of_reaction_abs_error": 0.28630406377487816 - }, - "007442": { - "activation_energy_pred": 88.61646135497722, - "activation_energy_ref": 93.45786137619871, - "activation_energy_abs_error": 4.841400021221489, - "enthalpy_of_reaction_pred": -7.8820232463185675, - "enthalpy_of_reaction_ref": -7.132048400264466, - "enthalpy_of_reaction_abs_error": 0.7499748460541014 - }, - "006590": { - "activation_energy_pred": 43.44120812037727, - "activation_energy_ref": 42.48012264727731, - "activation_energy_abs_error": 0.9610854730999563, - "enthalpy_of_reaction_pred": -6.4069588959391695, - "enthalpy_of_reaction_ref": -7.202172204881208, - "enthalpy_of_reaction_abs_error": 0.7952133089420386 - }, - "011527": { - "activation_energy_pred": 49.679266518185614, - "activation_energy_ref": 51.7213293336099, - "activation_energy_abs_error": 2.0420628154242877, - "enthalpy_of_reaction_pred": 24.614432594913524, - "enthalpy_of_reaction_ref": 21.98695702056284, - "enthalpy_of_reaction_abs_error": 2.627475574350683 - }, - "005315": { - "activation_energy_pred": 95.64272207740578, - "activation_energy_ref": 96.23600253084442, - "activation_energy_abs_error": 0.5932804534386378, - "enthalpy_of_reaction_pred": 93.4807957012672, - "enthalpy_of_reaction_ref": 91.22931314195739, - "enthalpy_of_reaction_abs_error": 2.2514825593098067 - }, - "000667": { - "activation_energy_pred": 92.5574729781365, - "activation_energy_ref": 96.39265562174842, - "activation_energy_abs_error": 3.8351826436119154, - "enthalpy_of_reaction_pred": 55.28676305629779, - "enthalpy_of_reaction_ref": 55.15298851180705, - "enthalpy_of_reaction_abs_error": 0.13377454449073412 - }, - "002554": { - "activation_energy_pred": 121.88985948762274, - "activation_energy_ref": 128.68859763105866, - "activation_energy_abs_error": 6.798738143435912, - "enthalpy_of_reaction_pred": 6.665939659724245, - "enthalpy_of_reaction_ref": 6.629848319513258, - "enthalpy_of_reaction_abs_error": 0.036091340210987255 - }, - "003486": { - "activation_energy_pred": 95.78910250912304, - "activation_energy_ref": 96.78922948386753, - "activation_energy_abs_error": 1.0001269747444894, - "enthalpy_of_reaction_pred": 22.767787148652133, - "enthalpy_of_reaction_ref": 22.846047328581335, - "enthalpy_of_reaction_abs_error": 0.07826017992920242 - }, - "009980": { - "activation_energy_pred": 96.29580400354462, - "activation_energy_ref": 99.21104498149361, - "activation_energy_abs_error": 2.915240977948997, - "enthalpy_of_reaction_pred": 28.08252282330068, - "enthalpy_of_reaction_ref": 23.345828046643874, - "enthalpy_of_reaction_abs_error": 4.736694776656805 - }, - "011143": { - "activation_energy_pred": 69.00148350486415, - "activation_energy_ref": 72.8598872385046, - "activation_energy_abs_error": 3.8584037336404435, - "enthalpy_of_reaction_pred": 54.70124132942874, - "enthalpy_of_reaction_ref": 50.185174400161486, - "enthalpy_of_reaction_abs_error": 4.516066929267254 - }, - "010091": { - "activation_energy_pred": 92.67007331023342, - "activation_energy_ref": 96.45676054392243, - "activation_energy_abs_error": 3.7866872336890083, - "enthalpy_of_reaction_pred": -6.2830985306354705, - "enthalpy_of_reaction_ref": -5.373864935274469, - "enthalpy_of_reaction_abs_error": 0.9092335953610018 - }, - "008852": { - "activation_energy_pred": 107.82607800955884, - "activation_energy_ref": 113.51496491229045, - "activation_energy_abs_error": 5.6888869027316105, - "enthalpy_of_reaction_pred": 29.163486011355417, - "enthalpy_of_reaction_ref": 25.201027547562262, - "enthalpy_of_reaction_abs_error": 3.962458463793155 - }, - "007026": { - "activation_energy_pred": 83.5269263444934, - "activation_energy_ref": 86.0548195054871, - "activation_energy_abs_error": 2.527893160993699, - "enthalpy_of_reaction_pred": 5.539936338842381, - "enthalpy_of_reaction_ref": 6.0422652239503805, - "enthalpy_of_reaction_abs_error": 0.5023288851079997 - }, - "005771": { - "activation_energy_pred": 121.15795732903644, - "activation_energy_ref": 125.26065563058364, - "activation_energy_abs_error": 4.102698301547207, - "enthalpy_of_reaction_pred": 66.1526951029955, - "enthalpy_of_reaction_ref": 66.28584358550142, - "enthalpy_of_reaction_abs_error": 0.1331484825059306 - }, - "000203": { - "activation_energy_pred": 56.3226861115254, - "activation_energy_ref": 59.21592000144301, - "activation_energy_abs_error": 2.89323388991761, - "enthalpy_of_reaction_pred": 41.75220313903992, - "enthalpy_of_reaction_ref": 43.16459150772425, - "enthalpy_of_reaction_abs_error": 1.4123883686843328 - }, - "004491": { - "activation_energy_pred": 93.63843616619124, - "activation_energy_ref": 95.60222357008024, - "activation_energy_abs_error": 1.9637874038890004, - "enthalpy_of_reaction_pred": 30.37956959794974, - "enthalpy_of_reaction_ref": 29.372131814743625, - "enthalpy_of_reaction_abs_error": 1.0074377832061145 - }, - "005543": { - "activation_energy_pred": 163.11284106585663, - "activation_energy_ref": 166.06024013413116, - "activation_energy_abs_error": 2.9473990682745352, - "enthalpy_of_reaction_pred": 92.82771377515746, - "enthalpy_of_reaction_ref": 81.8264617153327, - "enthalpy_of_reaction_abs_error": 11.001252059824765 - }, - "000031": { - "activation_energy_pred": 126.41639283765107, - "activation_energy_ref": 130.12028648535488, - "activation_energy_abs_error": 3.703893647703808, - "enthalpy_of_reaction_pred": 30.71737059421139, - "enthalpy_of_reaction_ref": 31.79310412792256, - "enthalpy_of_reaction_abs_error": 1.0757335337111726 - }, - "002766": { - "activation_energy_pred": 56.81812757271109, - "activation_energy_ref": 58.08718649778166, - "activation_energy_abs_error": 1.269058925070567, - "enthalpy_of_reaction_pred": 32.87929697034997, - "enthalpy_of_reaction_ref": 34.48437168181408, - "enthalpy_of_reaction_abs_error": 1.6050747114641126 - }, - "011371": { - "activation_energy_pred": 127.0131745977269, - "activation_energy_ref": 116.50042471010238, - "activation_energy_abs_error": 10.512749887624523, - "enthalpy_of_reaction_pred": 80.3966371123679, - "enthalpy_of_reaction_ref": 79.32729482190916, - "enthalpy_of_reaction_abs_error": 1.069342290458735 - }, - "007214": { - "activation_energy_pred": 84.65292966540437, - "activation_energy_ref": 87.61366492969682, - "activation_energy_abs_error": 2.9607352642924525, - "enthalpy_of_reaction_pred": 75.30710210191319, - "enthalpy_of_reaction_ref": 79.53026576593402, - "enthalpy_of_reaction_abs_error": 4.223163664020831 - }, - "003029": { - "activation_energy_pred": 58.57469275328913, - "activation_energy_ref": 58.52588218287565, - "activation_energy_abs_error": 0.04881057041347958, - "enthalpy_of_reaction_pred": 16.327048153063515, - "enthalpy_of_reaction_ref": 15.947554181009764, - "enthalpy_of_reaction_abs_error": 0.37949397205375135 - }, - "009513": { - "activation_energy_pred": 46.14361609055777, - "activation_energy_ref": 46.03520910671796, - "activation_energy_abs_error": 0.10840698383981362, - "enthalpy_of_reaction_pred": -9.616068360483041, - "enthalpy_of_reaction_ref": -11.469438844069373, - "enthalpy_of_reaction_abs_error": 1.8533704835863318 - }, - "003815": { - "activation_energy_pred": 70.10496675933246, - "activation_energy_ref": 73.65676531827194, - "activation_energy_abs_error": 3.551798558939481, - "enthalpy_of_reaction_pred": -8.64770550452522, - "enthalpy_of_reaction_ref": -7.833514922938775, - "enthalpy_of_reaction_abs_error": 0.8141905815864448 - }, - "007489": { - "activation_energy_pred": 83.61700661017676, - "activation_energy_ref": 85.34576551496866, - "activation_energy_abs_error": 1.7287589047919028, - "enthalpy_of_reaction_pred": 95.12476054977742, - "enthalpy_of_reaction_ref": 43.1514346425829, - "enthalpy_of_reaction_abs_error": 51.97332590719452 - }, - "009721": { - "activation_energy_pred": 48.936104326392524, - "activation_energy_ref": 50.70182821986964, - "activation_energy_abs_error": 1.7657238934771158, - "enthalpy_of_reaction_pred": 9.638588426925708, - "enthalpy_of_reaction_ref": 9.919344541151077, - "enthalpy_of_reaction_abs_error": 0.28075611422536895 - }, - "006769": { - "activation_energy_pred": 96.94888592965435, - "activation_energy_ref": 106.66947152669309, - "activation_energy_abs_error": 9.720585597038735, - "enthalpy_of_reaction_pred": 14.66056323813973, - "enthalpy_of_reaction_ref": 15.89197115082061, - "enthalpy_of_reaction_abs_error": 1.2314079126808792 - }, - "004802": { - "activation_energy_pred": 77.40146827881108, - "activation_energy_ref": 80.96098850664566, - "activation_energy_abs_error": 3.5595202278345823, - "enthalpy_of_reaction_pred": 48.8910641935654, - "enthalpy_of_reaction_ref": 53.34519019626896, - "enthalpy_of_reaction_abs_error": 4.4541260027035605 - }, - "009345": { - "activation_energy_pred": 81.27491970270057, - "activation_energy_ref": 92.67724570591236, - "activation_energy_abs_error": 11.402326003211783, - "enthalpy_of_reaction_pred": 3.1190291988896206, - "enthalpy_of_reaction_ref": 7.498949599481421, - "enthalpy_of_reaction_abs_error": 4.3799204005918 - }, - "008297": { - "activation_energy_pred": 113.86145580958691, - "activation_energy_ref": 114.50844728792435, - "activation_energy_abs_error": 0.6469914783374406, - "enthalpy_of_reaction_pred": 24.006390801630914, - "enthalpy_of_reaction_ref": 24.379516270564636, - "enthalpy_of_reaction_abs_error": 0.373125468933722 - }, - "010268": { - "activation_energy_pred": 95.37248128038482, - "activation_energy_ref": 97.14551209373167, - "activation_energy_abs_error": 1.7730308133468498, - "enthalpy_of_reaction_pred": 50.28730831146822, - "enthalpy_of_reaction_ref": 55.24605249319575, - "enthalpy_of_reaction_abs_error": 4.958744181727525 - }, - "005588": { - "activation_energy_pred": 48.90232422677218, - "activation_energy_ref": 50.28648473432986, - "activation_energy_abs_error": 1.3841605075576808, - "enthalpy_of_reaction_pred": 15.93294699076796, - "enthalpy_of_reaction_ref": 17.187103594711516, - "enthalpy_of_reaction_abs_error": 1.2541566039435565 - }, - "001914": { - "activation_energy_pred": 96.71242523228284, - "activation_energy_ref": 101.05461441053194, - "activation_energy_abs_error": 4.3421891782491, - "enthalpy_of_reaction_pred": 15.887906857940834, - "enthalpy_of_reaction_ref": 15.68758799682837, - "enthalpy_of_reaction_abs_error": 0.20031886111246422 - }, - "001128": { - "activation_energy_pred": 69.27172430188511, - "activation_energy_ref": 72.63240634012618, - "activation_energy_abs_error": 3.360682038241066, - "enthalpy_of_reaction_pred": 8.557625238870969, - "enthalpy_of_reaction_ref": 9.758431225898676, - "enthalpy_of_reaction_abs_error": 1.2008059870277066 - }, - "004668": { - "activation_energy_pred": 34.62460211775033, - "activation_energy_ref": 32.23858758274582, - "activation_energy_abs_error": 2.386014535004506, - "enthalpy_of_reaction_pred": 1.1823034869739786, - "enthalpy_of_reaction_ref": 0.8426292918447871, - "enthalpy_of_reaction_abs_error": 0.3396741951291915 - }, - "006903": { - "activation_energy_pred": 108.54672013493837, - "activation_energy_ref": 111.25078756990843, - "activation_energy_abs_error": 2.7040674349700566, - "enthalpy_of_reaction_pred": 98.00732905129553, - "enthalpy_of_reaction_ref": 97.18504782466334, - "enthalpy_of_reaction_abs_error": 0.8222812266321853 - }, - "009177": { - "activation_energy_pred": 87.06257677215035, - "activation_energy_ref": 87.78901817867882, - "activation_energy_abs_error": 0.7264414065284654, - "enthalpy_of_reaction_pred": 71.05080954890582, - "enthalpy_of_reaction_ref": 69.46660766785499, - "enthalpy_of_reaction_abs_error": 1.5842018810508307 - }, - "010866": { - "activation_energy_pred": 68.2358012466284, - "activation_energy_ref": 69.58403169171652, - "activation_energy_abs_error": 1.3482304450881202, - "enthalpy_of_reaction_pred": 9.233227231394267, - "enthalpy_of_reaction_ref": 8.230910132231656, - "enthalpy_of_reaction_abs_error": 1.0023170991626102 - }, - "011188": { - "activation_energy_pred": 53.57523800851777, - "activation_energy_ref": 57.01680760804447, - "activation_energy_abs_error": 3.4415695995267015, - "enthalpy_of_reaction_pred": 33.75757956065354, - "enthalpy_of_reaction_ref": 34.98329817131162, - "enthalpy_of_reaction_abs_error": 1.2257186106580775 - }, - "008899": { - "activation_energy_pred": 88.34622055795626, - "activation_energy_ref": 89.92660414899001, - "activation_energy_abs_error": 1.5803835910337511, - "enthalpy_of_reaction_pred": 18.37637419710518, - "enthalpy_of_reaction_ref": 16.880060082679847, - "enthalpy_of_reaction_abs_error": 1.4963141144253314 - }, - "002759": { - "activation_energy_pred": 73.6406171869894, - "activation_energy_ref": 75.97141751286108, - "activation_energy_abs_error": 2.330800325871678, - "enthalpy_of_reaction_pred": 58.98005394884967, - "enthalpy_of_reaction_ref": 55.81766001385404, - "enthalpy_of_reaction_abs_error": 3.1623939349956345 - }, - "008263": { - "activation_energy_pred": 97.64700798862032, - "activation_energy_ref": 101.57049306778936, - "activation_energy_abs_error": 3.9234850791690405, - "enthalpy_of_reaction_pred": 16.05680735607166, - "enthalpy_of_reaction_ref": 6.8122380830172915, - "enthalpy_of_reaction_abs_error": 9.244569273054367 - }, - "000832": { - "activation_energy_pred": 70.21756709142937, - "activation_energy_ref": 70.81104754537228, - "activation_energy_abs_error": 0.5934804539429024, - "enthalpy_of_reaction_pred": 27.992442557617323, - "enthalpy_of_reaction_ref": 21.419167455722345, - "enthalpy_of_reaction_abs_error": 6.573275101894978 - }, - "011940": { - "activation_energy_pred": 72.76233459668583, - "activation_energy_ref": 76.43334686086746, - "activation_energy_abs_error": 3.671012264181627, - "enthalpy_of_reaction_pred": 42.5629255301028, - "enthalpy_of_reaction_ref": 67.33724182043807, - "enthalpy_of_reaction_abs_error": 24.774316290335264 - }, - "009183": { - "activation_energy_pred": 78.97787292805151, - "activation_energy_ref": 79.52520490213647, - "activation_energy_abs_error": 0.5473319740849547, - "enthalpy_of_reaction_pred": 17.09273041129927, - "enthalpy_of_reaction_ref": 17.735715215705568, - "enthalpy_of_reaction_abs_error": 0.6429848044062965 - }, - "008051": { - "activation_energy_pred": 75.89262382878223, - "activation_energy_ref": 78.29315604621661, - "activation_energy_abs_error": 2.4005322174343746, - "enthalpy_of_reaction_pred": 73.68565731981653, - "enthalpy_of_reaction_ref": 61.93040421284968, - "enthalpy_of_reaction_abs_error": 11.755253106966848 - }, - "010892": { - "activation_energy_pred": 70.34142745673307, - "activation_energy_ref": 69.88459428606438, - "activation_energy_abs_error": 0.45683317066868767, - "enthalpy_of_reaction_pred": 52.032613458897686, - "enthalpy_of_reaction_ref": 54.887927954870975, - "enthalpy_of_reaction_abs_error": 2.855314495973289 - }, - "007825": { - "activation_energy_pred": 89.4271837460401, - "activation_energy_ref": 89.85450293659233, - "activation_energy_abs_error": 0.42731919055222534, - "enthalpy_of_reaction_pred": 23.01550787925953, - "enthalpy_of_reaction_ref": 22.9376347802463, - "enthalpy_of_reaction_abs_error": 0.0778730990132317 - }, - "007019": { - "activation_energy_pred": 135.3681192388176, - "activation_energy_ref": 139.63675339272595, - "activation_energy_abs_error": 4.268634153908351, - "enthalpy_of_reaction_pred": 79.22559365865891, - "enthalpy_of_reaction_ref": 79.50010289260536, - "enthalpy_of_reaction_abs_error": 0.27450923394644633 - }, - "000658": { - "activation_energy_pred": 105.92313239723444, - "activation_energy_ref": 107.22646918403916, - "activation_energy_abs_error": 1.3033367868047208, - "enthalpy_of_reaction_pred": -11.079872677684762, - "enthalpy_of_reaction_ref": -10.370074539794587, - "enthalpy_of_reaction_abs_error": 0.709798137890175 - }, - "008435": { - "activation_energy_pred": 97.4668474572536, - "activation_energy_ref": 102.05633949924959, - "activation_energy_abs_error": 4.589492041995982, - "enthalpy_of_reaction_pred": 38.44175337557681, - "enthalpy_of_reaction_ref": 38.09419792413246, - "enthalpy_of_reaction_abs_error": 0.3475554514443502 - }, - "011518": { - "activation_energy_pred": 59.745736207056325, - "activation_energy_ref": 62.68981615049415, - "activation_energy_abs_error": 2.9440799434378278, - "enthalpy_of_reaction_pred": -13.894880979933077, - "enthalpy_of_reaction_ref": -14.571728916344, - "enthalpy_of_reaction_abs_error": 0.6768479364109226 - }, - "002933": { - "activation_energy_pred": 100.1129552614002, - "activation_energy_ref": 100.083502495836, - "activation_energy_abs_error": 0.0294527655642014, - "enthalpy_of_reaction_pred": 69.5307050656993, - "enthalpy_of_reaction_ref": 61.657084564794786, - "enthalpy_of_reaction_abs_error": 7.873620500904508 - }, - "008607": { - "activation_energy_pred": 62.650824774987996, - "activation_energy_ref": 62.479160914052045, - "activation_energy_abs_error": 0.17166386093595065, - "enthalpy_of_reaction_pred": -42.788126194267534, - "enthalpy_of_reaction_ref": -43.79414080380229, - "enthalpy_of_reaction_abs_error": 1.006014609534759 - }, - "005118": { - "activation_energy_pred": 51.66103236298659, - "activation_energy_ref": 52.33564276297693, - "activation_energy_abs_error": 0.6746103999903426, - "enthalpy_of_reaction_pred": 21.394063097133767, - "enthalpy_of_reaction_ref": 23.28288979001809, - "enthalpy_of_reaction_abs_error": 1.8888266928843223 - }, - "005924": { - "activation_energy_pred": 46.45889702040586, - "activation_energy_ref": 45.68745623281575, - "activation_energy_abs_error": 0.7714407875901088, - "enthalpy_of_reaction_pred": 22.317385820293566, - "enthalpy_of_reaction_ref": 21.881043088884326, - "enthalpy_of_reaction_abs_error": 0.4363427314092405 - }, - "004496": { - "activation_energy_pred": 88.12101989376242, - "activation_energy_ref": 88.38895906889229, - "activation_energy_abs_error": 0.2679391751298681, - "enthalpy_of_reaction_pred": 24.817113192664692, - "enthalpy_of_reaction_ref": 24.47086658643093, - "enthalpy_of_reaction_abs_error": 0.3462466062337626 - }, - "005544": { - "activation_energy_pred": 50.37738857715158, - "activation_energy_ref": 51.36297525241389, - "activation_energy_abs_error": 0.9855866752623115, - "enthalpy_of_reaction_pred": 4.39141295151785, - "enthalpy_of_reaction_ref": 3.838884385768324, - "enthalpy_of_reaction_abs_error": 0.552528565749526 - }, - "000036": { - "activation_energy_pred": 128.6008392801741, - "activation_energy_ref": 130.8510348580894, - "activation_energy_abs_error": 2.2501955779152922, - "enthalpy_of_reaction_pred": 24.366711864306126, - "enthalpy_of_reaction_ref": 23.76991035437095, - "enthalpy_of_reaction_abs_error": 0.596801509935176 - }, - "009389": { - "activation_energy_pred": 108.16387900582049, - "activation_energy_ref": 114.7644744697609, - "activation_energy_abs_error": 6.600595463940408, - "enthalpy_of_reaction_pred": 36.36990726512158, - "enthalpy_of_reaction_ref": 38.6855924493284, - "enthalpy_of_reaction_abs_error": 2.3156851842068136 - }, - "002761": { - "activation_energy_pred": 61.02937999286223, - "activation_energy_ref": 63.984437927167164, - "activation_energy_abs_error": 2.955057934304932, - "enthalpy_of_reaction_pred": 50.10714778013062, - "enthalpy_of_reaction_ref": 50.79935184822534, - "enthalpy_of_reaction_abs_error": 0.6922040680947248 - }, - "011376": { - "activation_energy_pred": 57.809010495082475, - "activation_energy_ref": 62.06701358506689, - "activation_energy_abs_error": 4.258003089984413, - "enthalpy_of_reaction_pred": 16.75492941500852, - "enthalpy_of_reaction_ref": 18.492380168056116, - "enthalpy_of_reaction_abs_error": 1.7374507530475967 - }, - "007213": { - "activation_energy_pred": 68.6636825085734, - "activation_energy_ref": 69.08380324562313, - "activation_energy_abs_error": 0.42012073704972863, - "enthalpy_of_reaction_pred": 0.810722391033778, - "enthalpy_of_reaction_ref": 1.8199393056274857, - "enthalpy_of_reaction_abs_error": 1.0092169145937078 - }, - "002553": { - "activation_energy_pred": 138.96006983250845, - "activation_energy_ref": 143.10171631723642, - "activation_energy_abs_error": 4.141646484727971, - "enthalpy_of_reaction_pred": 101.1601383498346, - "enthalpy_of_reaction_ref": 103.19556226272834, - "enthalpy_of_reaction_abs_error": 2.035423912893748 - }, - "008069": { - "activation_energy_pred": 86.43201491242507, - "activation_energy_ref": 85.70078363054199, - "activation_energy_abs_error": 0.7312312818830833, - "enthalpy_of_reaction_pred": 18.421414329961408, - "enthalpy_of_reaction_ref": 18.333377430797555, - "enthalpy_of_reaction_abs_error": 0.08803689916385338 - }, - "003481": { - "activation_energy_pred": 110.43840571402689, - "activation_energy_ref": 110.89403175521875, - "activation_energy_abs_error": 0.4556260411918629, - "enthalpy_of_reaction_pred": 16.574768883670913, - "enthalpy_of_reaction_ref": 15.657590723276371, - "enthalpy_of_reaction_abs_error": 0.9171781603945419 - }, - "011144": { - "activation_energy_pred": 105.91187236402766, - "activation_energy_ref": 129.7127175280475, - "activation_energy_abs_error": 23.800845164019847, - "enthalpy_of_reaction_pred": 30.041768601658987, - "enthalpy_of_reaction_ref": 27.570152206113562, - "enthalpy_of_reaction_abs_error": 2.471616395545425 - }, - "009987": { - "activation_energy_pred": 68.68620257501607, - "activation_energy_ref": 69.50880322311423, - "activation_energy_abs_error": 0.8226006480981596, - "enthalpy_of_reaction_pred": 54.58864099733182, - "enthalpy_of_reaction_ref": 51.218852207413875, - "enthalpy_of_reaction_abs_error": 3.3697887899179477 - }, - "007021": { - "activation_energy_pred": 119.62659281262313, - "activation_energy_ref": 124.35197789425729, - "activation_energy_abs_error": 4.725385081634158, - "enthalpy_of_reaction_pred": 42.42780513159232, - "enthalpy_of_reaction_ref": 41.27160357593675, - "enthalpy_of_reaction_abs_error": 1.1562015556555707 - }, - "008855": { - "activation_energy_pred": 109.13224186180742, - "activation_energy_ref": 107.05491261812858, - "activation_energy_abs_error": 2.0773292436788324, - "enthalpy_of_reaction_pred": 25.290034587465925, - "enthalpy_of_reaction_ref": 21.99840492650401, - "enthalpy_of_reaction_abs_error": 3.2916296609619167 - }, - "010096": { - "activation_energy_pred": 106.58747435658006, - "activation_energy_ref": 108.74045063176891, - "activation_energy_abs_error": 2.1529762751888484, - "enthalpy_of_reaction_pred": 22.857867414306384, - "enthalpy_of_reaction_ref": 24.144762788666412, - "enthalpy_of_reaction_abs_error": 1.2868953743600287 - }, - "005776": { - "activation_energy_pred": 97.99606901808875, - "activation_energy_ref": 102.29097701745923, - "activation_energy_abs_error": 4.29490799937048, - "enthalpy_of_reaction_pred": 24.997273724031402, - "enthalpy_of_reaction_ref": 24.452415612264303, - "enthalpy_of_reaction_abs_error": 0.5448581117670983 - }, - "000204": { - "activation_energy_pred": 85.6212925213913, - "activation_energy_ref": 86.95578088361071, - "activation_energy_abs_error": 1.3344883622194175, - "enthalpy_of_reaction_pred": 76.97358701686608, - "enthalpy_of_reaction_ref": 78.27072735238471, - "enthalpy_of_reaction_abs_error": 1.297140335518634 - }, - "002137": { - "activation_energy_pred": 80.92585867320304, - "activation_energy_ref": 83.01422446826473, - "activation_energy_abs_error": 2.0883657950616907, - "enthalpy_of_reaction_pred": 51.7736326950544, - "enthalpy_of_reaction_ref": 50.179674656363204, - "enthalpy_of_reaction_abs_error": 1.5939580386911985 - }, - "007445": { - "activation_energy_pred": 81.35373993514804, - "activation_energy_ref": 81.28776719083544, - "activation_energy_abs_error": 0.06597274431260303, - "enthalpy_of_reaction_pred": 63.72052792983595, - "enthalpy_of_reaction_ref": 61.7338472311385, - "enthalpy_of_reaction_abs_error": 1.9866806986974552 - }, - "011520": { - "activation_energy_pred": 121.78851918873261, - "activation_energy_ref": 123.3005110725644, - "activation_energy_abs_error": 1.5119918838317972, - "enthalpy_of_reaction_pred": 45.310373633081326, - "enthalpy_of_reaction_ref": 45.08640879250015, - "enthalpy_of_reaction_abs_error": 0.22396484058117494 - }, - "006597": { - "activation_energy_pred": 73.57305698771961, - "activation_energy_ref": 73.25088605569908, - "activation_energy_abs_error": 0.3221709320205264, - "enthalpy_of_reaction_pred": 70.46528782203677, - "enthalpy_of_reaction_ref": 67.75638895455631, - "enthalpy_of_reaction_abs_error": 2.708898867480457 - }, - "005312": { - "activation_energy_pred": 81.93926166201709, - "activation_energy_ref": 88.0014097338717, - "activation_energy_abs_error": 6.062148071854608, - "enthalpy_of_reaction_pred": 23.026767912437208, - "enthalpy_of_reaction_ref": 22.178745997167425, - "enthalpy_of_reaction_abs_error": 0.8480219152697828 - }, - "000660": { - "activation_energy_pred": 80.55427757732105, - "activation_energy_ref": 80.90917523953249, - "activation_energy_abs_error": 0.35489766221144237, - "enthalpy_of_reaction_pred": 68.28084137948463, - "enthalpy_of_reaction_ref": 67.78668046731036, - "enthalpy_of_reaction_abs_error": 0.49416091217426583 - }, - "005120": { - "activation_energy_pred": 56.052445314475335, - "activation_energy_ref": 57.22628563680337, - "activation_energy_abs_error": 1.173840322328033, - "enthalpy_of_reaction_pred": 24.366711864306126, - "enthalpy_of_reaction_ref": 23.871384531230433, - "enthalpy_of_reaction_abs_error": 0.4953273330756929 - }, - "001580": { - "activation_energy_pred": 88.69528158745379, - "activation_energy_ref": 90.67222493502777, - "activation_energy_abs_error": 1.9769433475739788, - "enthalpy_of_reaction_pred": 23.03802794564399, - "enthalpy_of_reaction_ref": 21.359699640073813, - "enthalpy_of_reaction_abs_error": 1.6783283055701759 - }, - "000452": { - "activation_energy_pred": 61.70498198541463, - "activation_energy_ref": 63.73735319424304, - "activation_energy_abs_error": 2.0323712088284083, - "enthalpy_of_reaction_pred": 15.786566559021594, - "enthalpy_of_reaction_ref": 6.796783529222012, - "enthalpy_of_reaction_abs_error": 8.989783029799582 - }, - "002305": { - "activation_energy_pred": 106.5649542901665, - "activation_energy_ref": 106.83467794788885, - "activation_energy_abs_error": 0.2697236577223521, - "enthalpy_of_reaction_pred": 78.16715053701773, - "enthalpy_of_reaction_ref": 74.6504465516482, - "enthalpy_of_reaction_abs_error": 3.5167039853695314 - }, - "007677": { - "activation_energy_pred": 121.92363958724309, - "activation_energy_ref": 129.31234516296536, - "activation_energy_abs_error": 7.38870557572227, - "enthalpy_of_reaction_pred": 73.75321751905722, - "enthalpy_of_reaction_ref": 74.81433338316856, - "enthalpy_of_reaction_abs_error": 1.0611158641113434 - }, - "011712": { - "activation_energy_pred": 121.58583859098144, - "activation_energy_ref": 120.27650249068392, - "activation_energy_abs_error": 1.3093361002975143, - "enthalpy_of_reaction_pred": 57.56128976450418, - "enthalpy_of_reaction_ref": 56.64068377690273, - "enthalpy_of_reaction_abs_error": 0.9206059876014479 - }, - "003011": { - "activation_energy_pred": 128.5445391141402, - "activation_energy_ref": 130.95350426490768, - "activation_energy_abs_error": 2.4089651507674716, - "enthalpy_of_reaction_pred": 36.80904856027337, - "enthalpy_of_reaction_ref": 39.37264627221157, - "enthalpy_of_reaction_abs_error": 2.5635977119382005 - }, - "010406": { - "activation_energy_pred": 102.37622193639982, - "activation_energy_ref": 105.16166213637916, - "activation_energy_abs_error": 2.785440199979348, - "enthalpy_of_reaction_pred": -2.1844464425521437, - "enthalpy_of_reaction_ref": -3.1638943692669272, - "enthalpy_of_reaction_abs_error": 0.9794479267147835 - }, - "006563": { - "activation_energy_pred": 57.26852890106966, - "activation_energy_ref": 60.94380561588332, - "activation_energy_abs_error": 3.6752767148136627, - "enthalpy_of_reaction_pred": 18.421414329961408, - "enthalpy_of_reaction_ref": 19.621698887087405, - "enthalpy_of_reaction_abs_error": 1.2002845571259968 - }, - "004234": { - "activation_energy_pred": 77.62666894297581, - "activation_energy_ref": 77.081710584549, - "activation_energy_abs_error": 0.5449583584268112, - "enthalpy_of_reaction_pred": 72.91997506158077, - "enthalpy_of_reaction_ref": 64.8550873984932, - "enthalpy_of_reaction_abs_error": 8.064887663087575 - }, - "001746": { - "activation_energy_pred": 85.44113199002459, - "activation_energy_ref": 87.66065685346257, - "activation_energy_abs_error": 2.2195248634379823, - "enthalpy_of_reaction_pred": 79.45079432282364, - "enthalpy_of_reaction_ref": 81.32238393797888, - "enthalpy_of_reaction_abs_error": 1.8715896151552442 - }, - "000694": { - "activation_energy_pred": 153.81205363519257, - "activation_energy_ref": 158.71159555163467, - "activation_energy_abs_error": 4.899541916442104, - "enthalpy_of_reaction_pred": 102.64646273342078, - "enthalpy_of_reaction_ref": 106.50276805617614, - "enthalpy_of_reaction_abs_error": 3.856305322755361 - }, - "004006": { - "activation_energy_pred": 51.14307083535823, - "activation_energy_ref": 54.4626154776488, - "activation_energy_abs_error": 3.319544642290566, - "enthalpy_of_reaction_pred": -5.787657069449779, - "enthalpy_of_reaction_ref": 5.941756721382262, - "enthalpy_of_reaction_abs_error": 11.72941379083204 - }, - "001574": { - "activation_energy_pred": 84.03362783891498, - "activation_energy_ref": 85.62352422767435, - "activation_energy_abs_error": 1.589896388759371, - "enthalpy_of_reaction_pred": 73.31407622393453, - "enthalpy_of_reaction_ref": 54.757957256166264, - "enthalpy_of_reaction_abs_error": 18.55611896776827 - }, - "003223": { - "activation_energy_pred": 86.49957511166576, - "activation_energy_ref": 87.97435378536466, - "activation_energy_abs_error": 1.4747786736988928, - "enthalpy_of_reaction_pred": 50.39990864356514, - "enthalpy_of_reaction_ref": 50.284062045800965, - "enthalpy_of_reaction_abs_error": 0.11584659776417539 - }, - "009719": { - "activation_energy_pred": 57.854050627938705, - "activation_energy_ref": 58.65553203600575, - "activation_energy_abs_error": 0.8014814080670476, - "enthalpy_of_reaction_pred": 2.161926376138581, - "enthalpy_of_reaction_ref": -0.2783828963583801, - "enthalpy_of_reaction_abs_error": 2.440309272496961 - }, - "010634": { - "activation_energy_pred": 106.65503455582075, - "activation_energy_ref": 110.77535898756469, - "activation_energy_abs_error": 4.1203244317439385, - "enthalpy_of_reaction_pred": 92.8051937087439, - "enthalpy_of_reaction_ref": 88.81370565801626, - "enthalpy_of_reaction_abs_error": 3.9914880507276393 - }, - "007683": { - "activation_energy_pred": 78.93283279522439, - "activation_energy_ref": 77.43155959097203, - "activation_energy_abs_error": 1.5012732042523567, - "enthalpy_of_reaction_pred": -8.962986434373306, - "enthalpy_of_reaction_ref": -11.803266530216206, - "enthalpy_of_reaction_abs_error": 2.8402800958428998 - }, - "006751": { - "activation_energy_pred": 62.51570437644841, - "activation_energy_ref": 63.909585399582284, - "activation_energy_abs_error": 1.393881023133872, - "enthalpy_of_reaction_pred": -5.58497647169861, - "enthalpy_of_reaction_ref": -1.2211650810495485, - "enthalpy_of_reaction_abs_error": 4.363811390649062 - }, - "004462": { - "activation_energy_pred": 100.81107732033706, - "activation_energy_ref": 101.76859403646085, - "activation_energy_abs_error": 0.9575167161237914, - "enthalpy_of_reaction_pred": 20.504520473623415, - "enthalpy_of_reaction_ref": 21.412629748490872, - "enthalpy_of_reaction_abs_error": 0.9081092748674564 - }, - "001110": { - "activation_energy_pred": 22.33990588670713, - "activation_energy_ref": 23.498622895684093, - "activation_energy_abs_error": 1.1587170089769643, - "enthalpy_of_reaction_pred": -6.733499858994037, - "enthalpy_of_reaction_ref": -6.338285402889596, - "enthalpy_of_reaction_abs_error": 0.3952144561044406 - }, - "002795": { - "activation_energy_pred": 51.99883335924824, - "activation_energy_ref": 57.90437655398273, - "activation_energy_abs_error": 5.905543194734491, - "enthalpy_of_reaction_pred": -5.112055076897377, - "enthalpy_of_reaction_ref": -5.969957498164149, - "enthalpy_of_reaction_abs_error": 0.8579024212667719 - }, - "003647": { - "activation_energy_pred": 97.43306735763326, - "activation_energy_ref": 100.16438833859866, - "activation_energy_abs_error": 2.7313209809653927, - "enthalpy_of_reaction_pred": 64.11462909216061, - "enthalpy_of_reaction_ref": 59.3307628906623, - "enthalpy_of_reaction_abs_error": 4.783866201498313 - }, - "006335": { - "activation_energy_pred": 82.35588289075531, - "activation_energy_ref": 83.01593499627779, - "activation_energy_abs_error": 0.6600521055224817, - "enthalpy_of_reaction_pred": 72.67225433100248, - "enthalpy_of_reaction_ref": 71.25959795259405, - "enthalpy_of_reaction_abs_error": 1.4126563784084283 - }, - "011382": { - "activation_energy_pred": 53.75539853985538, - "activation_energy_ref": 55.377456298068864, - "activation_energy_abs_error": 1.6220577582134865, - "enthalpy_of_reaction_pred": 17.43053140756092, - "enthalpy_of_reaction_ref": 13.445225832227152, - "enthalpy_of_reaction_abs_error": 3.9853055753337685 - }, - "010250": { - "activation_energy_pred": 115.73062132229097, - "activation_energy_ref": 122.8376774835051, - "activation_energy_abs_error": 7.107056161214132, - "enthalpy_of_reaction_pred": 105.07862990658032, - "enthalpy_of_reaction_ref": 84.63451862998772, - "enthalpy_of_reaction_abs_error": 20.444111276592594 - }, - "003475": { - "activation_energy_pred": 55.88354481635906, - "activation_energy_ref": 55.92085570009658, - "activation_energy_abs_error": 0.03731088373751845, - "enthalpy_of_reaction_pred": 49.65674645177205, - "enthalpy_of_reaction_ref": 49.04500987059146, - "enthalpy_of_reaction_abs_error": 0.6117365811805939 - }, - "009973": { - "activation_energy_pred": 103.88506638639956, - "activation_energy_ref": 108.74788517548586, - "activation_energy_abs_error": 4.862818789086305, - "enthalpy_of_reaction_pred": 77.08618734893389, - "enthalpy_of_reaction_ref": 79.82690128061222, - "enthalpy_of_reaction_abs_error": 2.7407139316783287 - }, - "006107": { - "activation_energy_pred": 72.93123509481666, - "activation_energy_ref": 71.18356884474633, - "activation_energy_abs_error": 1.7476662500703242, - "enthalpy_of_reaction_pred": 30.41334969754098, - "enthalpy_of_reaction_ref": 25.127109758061124, - "enthalpy_of_reaction_abs_error": 5.286239939479856 - }, - "010062": { - "activation_energy_pred": 72.82989479592652, - "activation_energy_ref": 74.96616255791741, - "activation_energy_abs_error": 2.1362677619908936, - "enthalpy_of_reaction_pred": 24.681992794154212, - "enthalpy_of_reaction_ref": 26.951207317761146, - "enthalpy_of_reaction_abs_error": 2.2692145236069337 - }, - "004650": { - "activation_energy_pred": 61.65994185258751, - "activation_energy_ref": 58.23628305713646, - "activation_energy_abs_error": 3.423658795451047, - "enthalpy_of_reaction_pred": 49.85942704952322, - "enthalpy_of_reaction_ref": 42.898681554041104, - "enthalpy_of_reaction_abs_error": 6.960745495482115 - }, - "005782": { - "activation_energy_pred": 65.48835314364987, - "activation_energy_ref": 65.8862166388717, - "activation_energy_abs_error": 0.3978634952218272, - "enthalpy_of_reaction_pred": -9.17692706536036, - "enthalpy_of_reaction_ref": -8.380781979503809, - "enthalpy_of_reaction_abs_error": 0.7961450858565513 - }, - "001322": { - "activation_energy_pred": 80.19395651464583, - "activation_energy_ref": 82.44260000486975, - "activation_energy_abs_error": 2.2486434902239125, - "enthalpy_of_reaction_pred": 77.086187348963, - "enthalpy_of_reaction_ref": 77.34776957167196, - "enthalpy_of_reaction_abs_error": 0.2615822227089666 - }, - "008600": { - "activation_energy_pred": 59.28407484549098, - "activation_energy_ref": 80.6361042734934, - "activation_energy_abs_error": 21.352029428002425, - "enthalpy_of_reaction_pred": -17.70077220458188, - "enthalpy_of_reaction_ref": -13.026912030647509, - "enthalpy_of_reaction_abs_error": 4.673860173934372 - }, - "007648": { - "activation_energy_pred": 91.22878905947437, - "activation_energy_ref": 91.66927947092336, - "activation_energy_abs_error": 0.4404904114489909, - "enthalpy_of_reaction_pred": 40.87392054873635, - "enthalpy_of_reaction_ref": 43.09620370800258, - "enthalpy_of_reaction_abs_error": 2.222283159266226 - }, - "005923": { - "activation_energy_pred": 64.83527121754014, - "activation_energy_ref": 68.1467716829793, - "activation_energy_abs_error": 3.311500465439167, - "enthalpy_of_reaction_pred": -5.607496538083069, - "enthalpy_of_reaction_ref": -6.212427589372965, - "enthalpy_of_reaction_abs_error": 0.6049310512898955 - }, - "008432": { - "activation_energy_pred": 91.07114859455032, - "activation_energy_ref": 96.89927456129226, - "activation_energy_abs_error": 5.828125966741936, - "enthalpy_of_reaction_pred": 44.342010777123505, - "enthalpy_of_reaction_ref": 42.38807215637644, - "enthalpy_of_reaction_abs_error": 1.953938620747067 - }, - "002108": { - "activation_energy_pred": 52.51679488684749, - "activation_energy_ref": 49.54534593457356, - "activation_energy_abs_error": 2.9714489522739314, - "enthalpy_of_reaction_pred": 6.395698862732388, - "enthalpy_of_reaction_ref": 3.7677666061208583, - "enthalpy_of_reaction_abs_error": 2.6279322566115297 - }, - "002934": { - "activation_energy_pred": 65.88245430594543, - "activation_energy_ref": 68.70855234286864, - "activation_energy_abs_error": 2.826098036923213, - "enthalpy_of_reaction_pred": 53.473897709627636, - "enthalpy_of_reaction_ref": 50.72090871151886, - "enthalpy_of_reaction_abs_error": 2.7529889981087763 - }, - "005749": { - "activation_energy_pred": 73.34785632355488, - "activation_energy_ref": 75.62376002044766, - "activation_energy_abs_error": 2.275903696892783, - "enthalpy_of_reaction_pred": 66.05135480410536, - "enthalpy_of_reaction_ref": 69.06081029534107, - "enthalpy_of_reaction_abs_error": 3.0094554912357125 - }, - "009184": { - "activation_energy_pred": 68.97896343845059, - "activation_energy_ref": 63.43322578148218, - "activation_energy_abs_error": 5.545737656968413, - "enthalpy_of_reaction_pred": 50.084627713717055, - "enthalpy_of_reaction_ref": 43.97100848410628, - "enthalpy_of_reaction_abs_error": 6.1136192296107765 - }, - "011947": { - "activation_energy_pred": 130.34614442760358, - "activation_energy_ref": 132.6101772202528, - "activation_energy_abs_error": 2.264032792649232, - "enthalpy_of_reaction_pred": 126.8330140663893, - "enthalpy_of_reaction_ref": 123.4895363720425, - "enthalpy_of_reaction_abs_error": 3.3434776943468023 - }, - "007822": { - "activation_energy_pred": 83.97732767285197, - "activation_energy_ref": 85.68668054384761, - "activation_energy_abs_error": 1.7093528709956445, - "enthalpy_of_reaction_pred": 21.55170356205781, - "enthalpy_of_reaction_ref": 20.388667858293047, - "enthalpy_of_reaction_abs_error": 1.1630357037647627 - }, - "010895": { - "activation_energy_pred": 53.744138506648596, - "activation_energy_ref": 72.53347301177564, - "activation_energy_abs_error": 18.789334505127044, - "enthalpy_of_reaction_pred": -15.854126758291386, - "enthalpy_of_reaction_ref": -14.649098949070321, - "enthalpy_of_reaction_abs_error": 1.2050278092210647 - }, - "008056": { - "activation_energy_pred": 77.42398834519554, - "activation_energy_ref": 78.19127467853832, - "activation_energy_abs_error": 0.7672863333427813, - "enthalpy_of_reaction_pred": 65.06047188170487, - "enthalpy_of_reaction_ref": 55.70523780514486, - "enthalpy_of_reaction_abs_error": 9.35523407656001 - }, - "008264": { - "activation_energy_pred": 64.90283141680993, - "activation_energy_ref": 66.03563837363617, - "activation_energy_abs_error": 1.1328069568262435, - "enthalpy_of_reaction_pred": 48.35058259955258, - "enthalpy_of_reaction_ref": 50.04226031494909, - "enthalpy_of_reaction_abs_error": 1.6916777153965086 - }, - "011349": { - "activation_energy_pred": 106.76763488791767, - "activation_energy_ref": 109.08724768325919, - "activation_energy_abs_error": 2.319612795341527, - "enthalpy_of_reaction_pred": 77.19878768103081, - "enthalpy_of_reaction_ref": 67.10835574014345, - "enthalpy_of_reaction_abs_error": 10.090431940887356 - }, - "000835": { - "activation_energy_pred": 84.51780926689389, - "activation_energy_ref": 85.60882243420929, - "activation_energy_abs_error": 1.0910131673153955, - "enthalpy_of_reaction_pred": 17.880932735919487, - "enthalpy_of_reaction_ref": 19.824743061413756, - "enthalpy_of_reaction_abs_error": 1.943810325494269 - }, - "000009": { - "activation_energy_pred": 68.13446094776737, - "activation_energy_ref": 83.3489716439799, - "activation_energy_abs_error": 15.214510696212528, - "enthalpy_of_reaction_pred": 10.393010651896475, - "enthalpy_of_reaction_ref": 11.706409379694378, - "enthalpy_of_reaction_abs_error": 1.3133987277979031 - }, - "009170": { - "activation_energy_pred": 101.92582060804125, - "activation_energy_ref": 101.02946150998469, - "activation_energy_abs_error": 0.8963590980565641, - "enthalpy_of_reaction_pred": 76.65830608698889, - "enthalpy_of_reaction_ref": 77.65019561816007, - "enthalpy_of_reaction_abs_error": 0.9918895311711822 - }, - "002598": { - "activation_energy_pred": 94.48293865687447, - "activation_energy_ref": 106.15721949751605, - "activation_energy_abs_error": 11.674280840641586, - "enthalpy_of_reaction_pred": 19.907738713533035, - "enthalpy_of_reaction_ref": 17.19870969573094, - "enthalpy_of_reaction_abs_error": 2.709029017802095 - }, - "006904": { - "activation_energy_pred": 116.3837032484007, - "activation_energy_ref": 116.92260014213389, - "activation_energy_abs_error": 0.5388968937331811, - "enthalpy_of_reaction_pred": 66.6368765309744, - "enthalpy_of_reaction_ref": 70.39733062701998, - "enthalpy_of_reaction_abs_error": 3.760454096045578 - }, - "010861": { - "activation_energy_pred": 61.907662583194906, - "activation_energy_ref": 64.6898810400453, - "activation_energy_abs_error": 2.782218456850387, - "enthalpy_of_reaction_pred": -12.791397725435672, - "enthalpy_of_reaction_ref": -11.64123047501198, - "enthalpy_of_reaction_abs_error": 1.1501672504236922 - }, - "006138": { - "activation_energy_pred": 97.75960832068813, - "activation_energy_ref": 103.26881583346403, - "activation_energy_abs_error": 5.509207512775902, - "enthalpy_of_reaction_pred": -5.224655408994295, - "enthalpy_of_reaction_ref": -5.30935846970533, - "enthalpy_of_reaction_abs_error": 0.0847030607110355 - }, - "009342": { - "activation_energy_pred": 91.90439105199766, - "activation_energy_ref": 94.66719740215922, - "activation_energy_abs_error": 2.7628063501615543, - "enthalpy_of_reaction_pred": 65.21811234662891, - "enthalpy_of_reaction_ref": 63.38159468039521, - "enthalpy_of_reaction_abs_error": 1.8365176662337035 - }, - "008290": { - "activation_energy_pred": 58.124291424959665, - "activation_energy_ref": 59.95383660297375, - "activation_energy_abs_error": 1.8295451780140866, - "enthalpy_of_reaction_pred": 33.937740091991145, - "enthalpy_of_reaction_ref": 36.17607171277632, - "enthalpy_of_reaction_abs_error": 2.238331620785175 - }, - "003678": { - "activation_energy_pred": 105.82179209837341, - "activation_energy_ref": 104.03749564650934, - "activation_energy_abs_error": 1.7842964518640656, - "enthalpy_of_reaction_pred": 85.22719135906664, - "enthalpy_of_reaction_ref": 79.43017003906425, - "enthalpy_of_reaction_abs_error": 5.797021320002386 - }, - "001913": { - "activation_energy_pred": 89.22450314825983, - "activation_energy_ref": 89.33490477973828, - "activation_energy_abs_error": 0.11040163147845306, - "enthalpy_of_reaction_pred": 22.914167580369394, - "enthalpy_of_reaction_ref": 22.567164307256462, - "enthalpy_of_reaction_abs_error": 0.3470032731129322 - }, - "009726": { - "activation_energy_pred": 83.05400494972127, - "activation_energy_ref": 84.76251807052176, - "activation_energy_abs_error": 1.7085131208004896, - "enthalpy_of_reaction_pred": 58.079251292103436, - "enthalpy_of_reaction_ref": 51.65319573794841, - "enthalpy_of_reaction_abs_error": 6.4260555541550275 - }, - "004039": { - "activation_energy_pred": 77.67170907580294, - "activation_energy_ref": 78.23079258820508, - "activation_energy_abs_error": 0.5590835124021396, - "enthalpy_of_reaction_pred": 29.625147372920765, - "enthalpy_of_reaction_ref": 24.835534479556372, - "enthalpy_of_reaction_abs_error": 4.789612893364392 - }, - "004805": { - "activation_energy_pred": 91.3864295243693, - "activation_energy_ref": 93.51483728914172, - "activation_energy_abs_error": 2.128407764772419, - "enthalpy_of_reaction_pred": 62.51570437644841, - "enthalpy_of_reaction_ref": 63.92682854356826, - "enthalpy_of_reaction_abs_error": 1.4111241671198513 - }, - "000499": { - "activation_energy_pred": 83.84220727434149, - "activation_energy_ref": 87.05512127731345, - "activation_energy_abs_error": 3.2129140029719565, - "enthalpy_of_reaction_pred": 72.61595416493947, - "enthalpy_of_reaction_ref": 78.03279528408893, - "enthalpy_of_reaction_abs_error": 5.416841119149467 - }, - "001779": { - "activation_energy_pred": 99.23467267106753, - "activation_energy_ref": 100.83537164441077, - "activation_energy_abs_error": 1.600698973343242, - "enthalpy_of_reaction_pred": 91.65667032141937, - "enthalpy_of_reaction_ref": 91.78200131538324, - "enthalpy_of_reaction_abs_error": 0.12533099396387115 - }, - "009514": { - "activation_energy_pred": 75.80254356312798, - "activation_energy_ref": 76.76690258443705, - "activation_energy_abs_error": 0.9643590213090647, - "enthalpy_of_reaction_pred": 18.759215326223057, - "enthalpy_of_reaction_ref": 17.512681790598435, - "enthalpy_of_reaction_abs_error": 1.2465335356246214 - }, - "010439": { - "activation_energy_pred": 71.27601021307055, - "activation_energy_ref": 71.03455260663759, - "activation_energy_abs_error": 0.24145760643295944, - "enthalpy_of_reaction_pred": 62.62830470854533, - "enthalpy_of_reaction_ref": 56.88736269940273, - "enthalpy_of_reaction_abs_error": 5.7409420091426 - }, - "003812": { - "activation_energy_pred": 156.34556110721314, - "activation_energy_ref": 167.97439835229306, - "activation_energy_abs_error": 11.628837245079922, - "enthalpy_of_reaction_pred": 43.418688053963706, - "enthalpy_of_reaction_ref": 40.8967320654192, - "enthalpy_of_reaction_abs_error": 2.521955988544505 - }, - "005324": { - "activation_energy_pred": 83.3467658131558, - "activation_energy_ref": 84.15778714980115, - "activation_energy_abs_error": 0.8110213366453536, - "enthalpy_of_reaction_pred": 78.88779266236816, - "enthalpy_of_reaction_ref": 79.22469087704667, - "enthalpy_of_reaction_abs_error": 0.3368982146785129 - }, - "000656": { - "activation_energy_pred": 113.2534140163043, - "activation_energy_ref": 112.8103209954279, - "activation_energy_abs_error": 0.4430930208764039, - "enthalpy_of_reaction_pred": 32.01227441325318, - "enthalpy_of_reaction_ref": 33.287766944180476, - "enthalpy_of_reaction_abs_error": 1.2754925309272949 - }, - "001784": { - "activation_energy_pred": 82.27706265830784, - "activation_energy_ref": 83.83072495678789, - "activation_energy_abs_error": 1.5536622984800488, - "enthalpy_of_reaction_pred": 64.70015081902966, - "enthalpy_of_reaction_ref": 66.07205676310696, - "enthalpy_of_reaction_abs_error": 1.371905944077298 - }, - "002101": { - "activation_energy_pred": 94.55049885611515, - "activation_energy_ref": 97.68397130208905, - "activation_energy_abs_error": 3.1334724459738936, - "enthalpy_of_reaction_pred": 21.81068432587199, - "enthalpy_of_reaction_ref": 22.55559071121388, - "enthalpy_of_reaction_abs_error": 0.744906385341892 - }, - "011516": { - "activation_energy_pred": 72.73981453027227, - "activation_energy_ref": 76.047295579192, - "activation_energy_abs_error": 3.307481048919726, - "enthalpy_of_reaction_pred": 25.132394122541882, - "enthalpy_of_reaction_ref": 29.596772166114533, - "enthalpy_of_reaction_abs_error": 4.464378043572651 - }, - "007473": { - "activation_energy_pred": 116.3837032484007, - "activation_energy_ref": 117.33752658494632, - "activation_energy_abs_error": 0.9538233365456108, - "enthalpy_of_reaction_pred": 72.89745499516721, - "enthalpy_of_reaction_ref": 71.36660870810738, - "enthalpy_of_reaction_abs_error": 1.5308462870598305 - }, - "002333": { - "activation_energy_pred": 97.73708825427457, - "activation_energy_ref": 104.30237133914488, - "activation_energy_abs_error": 6.565283084870316, - "enthalpy_of_reaction_pred": 16.29326805344317, - "enthalpy_of_reaction_ref": 17.706837105273735, - "enthalpy_of_reaction_abs_error": 1.4135690518305637 - }, - "008609": { - "activation_energy_pred": 100.4845363572822, - "activation_energy_ref": 103.58216989424545, - "activation_energy_abs_error": 3.097633536963258, - "enthalpy_of_reaction_pred": 56.21008577942848, - "enthalpy_of_reaction_ref": 57.888931036315626, - "enthalpy_of_reaction_abs_error": 1.6788452568871435 - }, - "006793": { - "activation_energy_pred": 58.79989341748296, - "activation_energy_ref": 58.35983289097203, - "activation_energy_abs_error": 0.4400605265109334, - "enthalpy_of_reaction_pred": 57.15592856897274, - "enthalpy_of_reaction_ref": 50.35793459194247, - "enthalpy_of_reaction_abs_error": 6.7979939770302735 - }, - "011724": { - "activation_energy_pred": 122.57672151338193, - "activation_energy_ref": 124.7136353107635, - "activation_energy_abs_error": 2.136913797381567, - "enthalpy_of_reaction_pred": 114.73973839989048, - "enthalpy_of_reaction_ref": 80.3815278307593, - "enthalpy_of_reaction_abs_error": 34.35821056913119 - }, - "007641": { - "activation_energy_pred": 61.59238165334682, - "activation_energy_ref": 63.32066621090053, - "activation_energy_abs_error": 1.7282845575537067, - "enthalpy_of_reaction_pred": 25.86429628112819, - "enthalpy_of_reaction_ref": 21.53042036332772, - "enthalpy_of_reaction_abs_error": 4.333875917800469 - }, - "005116": { - "activation_energy_pred": 88.76284178669448, - "activation_energy_ref": 91.60031141314539, - "activation_energy_abs_error": 2.837469626450911, - "enthalpy_of_reaction_pred": 83.95480760643841, - "enthalpy_of_reaction_ref": 85.63284738652874, - "enthalpy_of_reaction_abs_error": 1.6780397800903302 - }, - "000464": { - "activation_energy_pred": 80.37411704595434, - "activation_energy_ref": 79.55315134933335, - "activation_energy_abs_error": 0.8209656966209877, - "enthalpy_of_reaction_pred": -11.834294902684633, - "enthalpy_of_reaction_ref": -14.753255540592363, - "enthalpy_of_reaction_abs_error": 2.9189606379077304 - }, - "003685": { - "activation_energy_pred": 125.00888868651236, - "activation_energy_ref": 127.05183015397051, - "activation_energy_abs_error": 2.0429414674581494, - "enthalpy_of_reaction_pred": 116.02338218569639, - "enthalpy_of_reaction_ref": 67.69661573006306, - "enthalpy_of_reaction_abs_error": 48.32676645563333 - }, - "002757": { - "activation_energy_pred": 109.78532378791715, - "activation_energy_ref": 112.34545151467319, - "activation_energy_abs_error": 2.5601277267560363, - "enthalpy_of_reaction_pred": 6.5645993608632125, - "enthalpy_of_reaction_ref": 4.978443180443719, - "enthalpy_of_reaction_abs_error": 1.5861561804194935 - }, - "010292": { - "activation_energy_pred": 104.51562824612483, - "activation_energy_ref": 106.51918746845331, - "activation_energy_abs_error": 2.0035592223284766, - "enthalpy_of_reaction_pred": 83.12156514899107, - "enthalpy_of_reaction_ref": 85.04130401616567, - "enthalpy_of_reaction_abs_error": 1.9197388671746012 - }, - "007225": { - "activation_energy_pred": 101.31777881475864, - "activation_energy_ref": 101.44317039617454, - "activation_energy_abs_error": 0.12539158141589724, - "enthalpy_of_reaction_pred": 38.892154703935375, - "enthalpy_of_reaction_ref": 40.73605732919532, - "enthalpy_of_reaction_abs_error": 1.8439026252599433 - }, - "011340": { - "activation_energy_pred": 60.46637833243585, - "activation_energy_ref": 62.384258894686354, - "activation_energy_abs_error": 1.9178805622505024, - "enthalpy_of_reaction_pred": 44.893752404343104, - "enthalpy_of_reaction_ref": 47.262063690432115, - "enthalpy_of_reaction_abs_error": 2.3683112860890105 - }, - "005572": { - "activation_energy_pred": 120.24589463908342, - "activation_energy_ref": 120.82956767181167, - "activation_energy_abs_error": 0.5836730327282567, - "enthalpy_of_reaction_pred": 37.55221075206646, - "enthalpy_of_reaction_ref": 39.774987950280774, - "enthalpy_of_reaction_abs_error": 2.2227771982143167 - }, - "000000": { - "activation_energy_pred": 54.40848046596511, - "activation_energy_ref": 51.355480091209756, - "activation_energy_abs_error": 3.0530003747553565, - "enthalpy_of_reaction_pred": 40.42351922034868, - "enthalpy_of_reaction_ref": 27.684089034388307, - "enthalpy_of_reaction_abs_error": 12.739430185960373 - }, - "005740": { - "activation_energy_pred": 72.44705366680864, - "activation_energy_ref": 73.53538710638531, - "activation_energy_abs_error": 1.0883334395766724, - "enthalpy_of_reaction_pred": 13.78228064783616, - "enthalpy_of_reaction_ref": 12.643381203408353, - "enthalpy_of_reaction_abs_error": 1.1388994444278069 - }, - "004692": { - "activation_energy_pred": 95.12476054977742, - "activation_energy_ref": 97.83185482289991, - "activation_energy_abs_error": 2.707094273122493, - "enthalpy_of_reaction_pred": -7.836983113491442, - "enthalpy_of_reaction_ref": -7.591718086681794, - "enthalpy_of_reaction_abs_error": 0.24526502680964768 - }, - "000232": { - "activation_energy_pred": 89.16820298222592, - "activation_energy_ref": 92.21422662501573, - "activation_energy_abs_error": 3.0460236427898053, - "enthalpy_of_reaction_pred": 58.84493355033919, - "enthalpy_of_reaction_ref": 47.0542026280018, - "enthalpy_of_reaction_abs_error": 11.790730922337389 - }, - "002565": { - "activation_energy_pred": 107.6684375446348, - "activation_energy_ref": 112.00323321146425, - "activation_energy_abs_error": 4.33479566682945, - "enthalpy_of_reaction_pred": 92.83897380836424, - "enthalpy_of_reaction_ref": 95.09881634937483, - "enthalpy_of_reaction_abs_error": 2.2598425410105847 - }, - "007017": { - "activation_energy_pred": 53.05727648088941, - "activation_energy_ref": 52.095666143344715, - "activation_energy_abs_error": 0.9616103375446983, - "enthalpy_of_reaction_pred": 38.30663297709543, - "enthalpy_of_reaction_ref": 35.307460454816464, - "enthalpy_of_reaction_abs_error": 2.9991725222789682 - }, - "008863": { - "activation_energy_pred": 85.68885272063198, - "activation_energy_ref": 87.79421784754959, - "activation_energy_abs_error": 2.1053651269176044, - "enthalpy_of_reaction_pred": 76.97358701686608, - "enthalpy_of_reaction_ref": 75.94579115640954, - "enthalpy_of_reaction_abs_error": 1.0277958604565356 - }, - "011172": { - "activation_energy_pred": 100.01161496251007, - "activation_energy_ref": 102.36164292754256, - "activation_energy_abs_error": 2.3500279650324956, - "enthalpy_of_reaction_pred": 49.27390532268328, - "enthalpy_of_reaction_ref": 50.418255820462946, - "enthalpy_of_reaction_abs_error": 1.1443504977796692 - }, - "003671": { - "activation_energy_pred": 96.10438343897113, - "activation_energy_ref": 96.45021769119194, - "activation_energy_abs_error": 0.3458342522208113, - "enthalpy_of_reaction_pred": 26.055716845643474, - "enthalpy_of_reaction_ref": 21.279726070555625, - "enthalpy_of_reaction_abs_error": 4.775990775087848 - }, - "008299": { - "activation_energy_pred": 125.16652915143641, - "activation_energy_ref": 136.14918343623867, - "activation_energy_abs_error": 10.982654284802265, - "enthalpy_of_reaction_pred": -0.3152809298480861, - "enthalpy_of_reaction_ref": -0.3326485958241392, - "enthalpy_of_reaction_abs_error": 0.017367665976053104 - }, - "010266": { - "activation_energy_pred": 59.25029474584153, - "activation_energy_ref": 62.42461421576445, - "activation_energy_abs_error": 3.1743194699229207, - "enthalpy_of_reaction_pred": 27.42944089716184, - "enthalpy_of_reaction_ref": 12.680481507471995, - "enthalpy_of_reaction_abs_error": 14.748959389689844 - }, - "006303": { - "activation_energy_pred": 68.08942081491114, - "activation_energy_ref": 71.86863465499482, - "activation_energy_abs_error": 3.7792138400836848, - "enthalpy_of_reaction_pred": -9.683628559752833, - "enthalpy_of_reaction_ref": -7.631240263435757, - "enthalpy_of_reaction_abs_error": 2.0523882963170763 - }, - "005586": { - "activation_energy_pred": 147.1911541082809, - "activation_energy_ref": 150.30751973106817, - "activation_energy_abs_error": 3.1163656227872707, - "enthalpy_of_reaction_pred": 89.17946301541815, - "enthalpy_of_reaction_ref": 92.69400905615475, - "enthalpy_of_reaction_abs_error": 3.5145460407366045 - }, - "004454": { - "activation_energy_pred": 58.49587252084166, - "activation_energy_ref": 60.331235094054136, - "activation_energy_abs_error": 1.8353625732124783, - "enthalpy_of_reaction_pred": 29.26482631021645, - "enthalpy_of_reaction_ref": 21.089218091743533, - "enthalpy_of_reaction_abs_error": 8.175608218472917 - }, - "001126": { - "activation_energy_pred": 71.79397174069891, - "activation_energy_ref": 75.32274524279637, - "activation_energy_abs_error": 3.528773502097465, - "enthalpy_of_reaction_pred": 65.26315247948514, - "enthalpy_of_reaction_ref": 69.90534294876852, - "enthalpy_of_reaction_abs_error": 4.642190469283378 - }, - "004666": { - "activation_energy_pred": 80.7006580090383, - "activation_energy_ref": 84.00977549151867, - "activation_energy_abs_error": 3.30911748248036, - "enthalpy_of_reaction_pred": 3.220369497779757, - "enthalpy_of_reaction_ref": 4.704411309183342, - "enthalpy_of_reaction_abs_error": 1.4840418114035856 - }, - "001314": { - "activation_energy_pred": 95.21484081546078, - "activation_energy_ref": 96.86167086919886, - "activation_energy_abs_error": 1.6468300537380856, - "enthalpy_of_reaction_pred": 78.00951007209369, - "enthalpy_of_reaction_ref": 77.26604951792979, - "enthalpy_of_reaction_abs_error": 0.743460554163903 - }, - "003443": { - "activation_energy_pred": 71.51247091047117, - "activation_energy_ref": 72.10173377100728, - "activation_energy_abs_error": 0.5892628605361097, - "enthalpy_of_reaction_pred": 66.71569676342187, - "enthalpy_of_reaction_ref": 67.7008992350602, - "enthalpy_of_reaction_abs_error": 0.9852024716383312 - }, - "010868": { - "activation_energy_pred": 63.77682809586986, - "activation_energy_ref": 67.812759195338, - "activation_energy_abs_error": 4.035931099468144, - "enthalpy_of_reaction_pred": 28.735604749410413, - "enthalpy_of_reaction_ref": 25.775935265934095, - "enthalpy_of_reaction_abs_error": 2.9596694834763184 - }, - "002591": { - "activation_energy_pred": 72.50335383287165, - "activation_energy_ref": 73.38527542498196, - "activation_energy_abs_error": 0.8819215921103023, - "enthalpy_of_reaction_pred": 13.016598389629507, - "enthalpy_of_reaction_ref": 14.241427770553855, - "enthalpy_of_reaction_abs_error": 1.2248293809243478 - }, - "009179": { - "activation_energy_pred": 74.22613891382935, - "activation_energy_ref": 75.0338277805422, - "activation_energy_abs_error": 0.8076888667128514, - "enthalpy_of_reaction_pred": 27.114159967313753, - "enthalpy_of_reaction_ref": 16.615258059697226, - "enthalpy_of_reaction_abs_error": 10.498901907616528 - }, - "008897": { - "activation_energy_pred": 103.32206472594407, - "activation_energy_ref": 108.13119110075058, - "activation_energy_abs_error": 4.80912637480651, - "enthalpy_of_reaction_pred": 16.75492941500852, - "enthalpy_of_reaction_ref": 14.783929708588403, - "enthalpy_of_reaction_abs_error": 1.9709997064201161 - }, - "010054": { - "activation_energy_pred": 94.38159835798433, - "activation_energy_ref": 96.5328635724436, - "activation_energy_abs_error": 2.151265214459272, - "enthalpy_of_reaction_pred": 89.96766534005292, - "enthalpy_of_reaction_ref": 88.8290902445151, - "enthalpy_of_reaction_abs_error": 1.138575095537817 - }, - "011186": { - "activation_energy_pred": 57.96665096003562, - "activation_energy_ref": 61.24297733552521, - "activation_energy_abs_error": 3.276326375489589, - "enthalpy_of_reaction_pred": 30.37956959794974, - "enthalpy_of_reaction_ref": 30.866796576272463, - "enthalpy_of_reaction_abs_error": 0.4872269783227239 - }, - "009945": { - "activation_energy_pred": 70.10496675933246, - "activation_energy_ref": 70.41582100876258, - "activation_energy_abs_error": 0.31085424943012185, - "enthalpy_of_reaction_pred": 9.39086769631831, - "enthalpy_of_reaction_ref": 10.437534315802623, - "enthalpy_of_reaction_abs_error": 1.0466666194843128 - }, - "006131": { - "activation_energy_pred": 98.66041097740526, - "activation_energy_ref": 98.74709147625254, - "activation_energy_abs_error": 0.08668049884727225, - "enthalpy_of_reaction_pred": 100.04539506213041, - "enthalpy_of_reaction_ref": 97.63853572728112, - "enthalpy_of_reaction_abs_error": 2.406859334849287 - }, - "004202": { - "activation_energy_pred": 67.79665995150572, - "activation_energy_ref": 69.24466341087827, - "activation_energy_abs_error": 1.4480034593725577, - "enthalpy_of_reaction_pred": 51.40205159917241, - "enthalpy_of_reaction_ref": 50.329737517487956, - "enthalpy_of_reaction_abs_error": 1.0723140816844534 - }, - "001770": { - "activation_energy_pred": 134.54613681457704, - "activation_energy_ref": 138.59795059022144, - "activation_energy_abs_error": 4.051813775644405, - "enthalpy_of_reaction_pred": 65.79237404029118, - "enthalpy_of_reaction_ref": 67.54709491154063, - "enthalpy_of_reaction_abs_error": 1.7547208712494466 - }, - "003027": { - "activation_energy_pred": 78.94409282840206, - "activation_energy_ref": 88.69893166943802, - "activation_energy_abs_error": 9.754838841035962, - "enthalpy_of_reaction_pred": 12.386036529904231, - "enthalpy_of_reaction_ref": 12.901401355309645, - "enthalpy_of_reaction_abs_error": 0.5153648254054133 - }, - "006555": { - "activation_energy_pred": 71.52373094370705, - "activation_energy_ref": 79.82488979908521, - "activation_energy_abs_error": 8.301158855378162, - "enthalpy_of_reaction_pred": -13.106678655283758, - "enthalpy_of_reaction_ref": -13.781519504991593, - "enthalpy_of_reaction_abs_error": 0.6748408497078344 - }, - "007487": { - "activation_energy_pred": 83.25668554747244, - "activation_energy_ref": 84.90556688202196, - "activation_energy_abs_error": 1.6488813345495146, - "enthalpy_of_reaction_pred": 55.42188345477916, - "enthalpy_of_reaction_ref": 55.880509477923624, - "enthalpy_of_reaction_abs_error": 0.4586260231444612 - }, - "010430": { - "activation_energy_pred": 73.70817738623009, - "activation_energy_ref": 75.27210974812624, - "activation_energy_abs_error": 1.5639323618961498, - "enthalpy_of_reaction_pred": 1.914205645531183, - "enthalpy_of_reaction_ref": -1.617135341890389, - "enthalpy_of_reaction_abs_error": 3.531340987421572 - }, - "003215": { - "activation_energy_pred": 89.04434261692222, - "activation_energy_ref": 93.01692322341842, - "activation_energy_abs_error": 3.9725806064961944, - "enthalpy_of_reaction_pred": 23.646069738955703, - "enthalpy_of_reaction_ref": 27.71683749766089, - "enthalpy_of_reaction_abs_error": 4.070767758705188 - }, - "006767": { - "activation_energy_pred": 83.63952667659032, - "activation_energy_ref": 85.91207911487436, - "activation_energy_abs_error": 2.2725524382840376, - "enthalpy_of_reaction_pred": 37.20314972259803, - "enthalpy_of_reaction_ref": 41.20843414479168, - "enthalpy_of_reaction_abs_error": 4.005284422193654 - }, - "010602": { - "activation_energy_pred": 85.08081092734938, - "activation_energy_ref": 89.19580902680173, - "activation_energy_abs_error": 4.11499809945235, - "enthalpy_of_reaction_pred": 24.299151665065438, - "enthalpy_of_reaction_ref": 26.246650750283152, - "enthalpy_of_reaction_abs_error": 1.9474990852177143 - }, - "004030": { - "activation_energy_pred": 88.34622055795626, - "activation_energy_ref": 93.1391299359675, - "activation_energy_abs_error": 4.792909378011245, - "enthalpy_of_reaction_pred": -5.05575491086347, - "enthalpy_of_reaction_ref": -6.823540532233892, - "enthalpy_of_reaction_abs_error": 1.7677856213704217 - }, - "000490": { - "activation_energy_pred": 57.61758993053809, - "activation_energy_ref": 61.6906598971691, - "activation_energy_abs_error": 4.07306996663101, - "enthalpy_of_reaction_pred": 19.53615761763649, - "enthalpy_of_reaction_ref": 20.703222407377325, - "enthalpy_of_reaction_abs_error": 1.1670647897408344 - }, - "001542": { - "activation_energy_pred": 97.06148626173672, - "activation_energy_ref": 101.31370088917902, - "activation_energy_abs_error": 4.252214627442299, - "enthalpy_of_reaction_pred": 18.702915160174598, - "enthalpy_of_reaction_ref": 20.13993076751649, - "enthalpy_of_reaction_abs_error": 1.4370156073418912 - }, - "007814": { - "activation_energy_pred": 123.34240377158858, - "activation_energy_ref": 126.80253734078724, - "activation_energy_abs_error": 3.4601335691986606, - "enthalpy_of_reaction_pred": 111.40676857004291, - "enthalpy_of_reaction_ref": 113.25479597979574, - "enthalpy_of_reaction_abs_error": 1.8480274097528309 - }, - "003488": { - "activation_energy_pred": 97.50062755687395, - "activation_energy_ref": 97.96470133471303, - "activation_energy_abs_error": 0.4640737778390758, - "enthalpy_of_reaction_pred": 8.309904508234467, - "enthalpy_of_reaction_ref": 6.680395084258635, - "enthalpy_of_reaction_abs_error": 1.6295094239758328 - }, - "008060": { - "activation_energy_pred": 69.49692496604985, - "activation_energy_ref": 69.22425529753673, - "activation_energy_abs_error": 0.27266966851311736, - "enthalpy_of_reaction_pred": 107.03787568490952, - "enthalpy_of_reaction_ref": 34.205732698959764, - "enthalpy_of_reaction_abs_error": 72.83214298594976 - }, - "007028": { - "activation_energy_pred": 110.57352611253737, - "activation_energy_ref": 114.76368543933495, - "activation_energy_abs_error": 4.190159326797584, - "enthalpy_of_reaction_pred": 25.380114853120176, - "enthalpy_of_reaction_ref": 25.097415132273454, - "enthalpy_of_reaction_abs_error": 0.2826997208467219 - }, - "000803": { - "activation_energy_pred": 108.68184053344885, - "activation_energy_ref": 115.28720665973378, - "activation_energy_abs_error": 6.605366126284935, - "enthalpy_of_reaction_pred": 99.51617350129527, - "enthalpy_of_reaction_ref": 95.272980656242, - "enthalpy_of_reaction_abs_error": 4.243192845053272 - }, - "008252": { - "activation_energy_pred": 88.52638108932297, - "activation_energy_ref": 92.51937819598243, - "activation_energy_abs_error": 3.992997106659459, - "enthalpy_of_reaction_pred": 3.580690560484072, - "enthalpy_of_reaction_ref": 2.7785239353834186, - "enthalpy_of_reaction_abs_error": 0.8021666251006536 - }, - "002768": { - "activation_energy_pred": 95.44004147965461, - "activation_energy_ref": 94.45772721729008, - "activation_energy_abs_error": 0.9823142623645253, - "enthalpy_of_reaction_pred": 37.49591058603255, - "enthalpy_of_reaction_ref": 34.17861556826392, - "enthalpy_of_reaction_abs_error": 3.317295017768629 - }, - "009380": { - "activation_energy_pred": 41.301801810681354, - "activation_energy_ref": 43.31885673693614, - "activation_energy_abs_error": 2.0170549262547866, - "enthalpy_of_reaction_pred": 9.773708825436188, - "enthalpy_of_reaction_ref": 11.587743451906135, - "enthalpy_of_reaction_abs_error": 1.8140346264699474 - }, - "005129": { - "activation_energy_pred": 103.3671048587712, - "activation_energy_ref": 104.94982598986826, - "activation_energy_abs_error": 1.5827211310970597, - "enthalpy_of_reaction_pred": 73.59557705413317, - "enthalpy_of_reaction_ref": 79.9914330036554, - "enthalpy_of_reaction_abs_error": 6.395855949522229 - }, - "001589": { - "activation_energy_pred": 73.52801685489248, - "activation_energy_ref": 74.00573311315384, - "activation_energy_abs_error": 0.4777162582613528, - "enthalpy_of_reaction_pred": 50.64762937417254, - "enthalpy_of_reaction_ref": 50.673734684532974, - "enthalpy_of_reaction_abs_error": 0.026105310360435396 - }, - "005915": { - "activation_energy_pred": 103.70490585506195, - "activation_energy_ref": 104.6866566837125, - "activation_energy_abs_error": 0.9817508286505472, - "enthalpy_of_reaction_pred": 50.30982837791089, - "enthalpy_of_reaction_ref": 47.69047424456221, - "enthalpy_of_reaction_abs_error": 2.619354133348679 - }, - "008636": { - "activation_energy_pred": 73.52801685486338, - "activation_energy_ref": 73.77171682927292, - "activation_energy_abs_error": 0.2436999744095374, - "enthalpy_of_reaction_pred": 54.85888179432368, - "enthalpy_of_reaction_ref": 45.57509570824914, - "enthalpy_of_reaction_abs_error": 9.283786086074542 - }, - "008404": { - "activation_energy_pred": 92.1295917161915, - "activation_energy_ref": 92.78116917761508, - "activation_energy_abs_error": 0.6515774614235852, - "enthalpy_of_reaction_pred": 0.38284112911787815, - "enthalpy_of_reaction_ref": 0.48003337215050124, - "enthalpy_of_reaction_abs_error": 0.09719224303262308 - }, - "002902": { - "activation_energy_pred": 120.48235533648403, - "activation_energy_ref": 126.06925232382491, - "activation_energy_abs_error": 5.586896987340879, - "enthalpy_of_reaction_pred": 37.37205022072885, - "enthalpy_of_reaction_ref": 43.95698709922726, - "enthalpy_of_reaction_abs_error": 6.584936878498411 - }, - "011529": { - "activation_energy_pred": 74.60898004294722, - "activation_energy_ref": 80.43404453594121, - "activation_energy_abs_error": 5.825064492993988, - "enthalpy_of_reaction_pred": 21.866984491905896, - "enthalpy_of_reaction_ref": 20.480071637954097, - "enthalpy_of_reaction_abs_error": 1.3869128539517988 - }, - "000669": { - "activation_energy_pred": 78.84275252954103, - "activation_energy_ref": 78.52873175375862, - "activation_energy_abs_error": 0.31402077578241006, - "enthalpy_of_reaction_pred": 4.830554246669635, - "enthalpy_of_reaction_ref": 5.521130233770236, - "enthalpy_of_reaction_abs_error": 0.6905759871006012 - }, - "004833": { - "activation_energy_pred": 62.62830470857443, - "activation_energy_ref": 64.2477746529039, - "activation_energy_abs_error": 1.6194699443294667, - "enthalpy_of_reaction_pred": 38.01387211366091, - "enthalpy_of_reaction_ref": 29.744196350016864, - "enthalpy_of_reaction_abs_error": 8.269675763644045 - }, - "009710": { - "activation_energy_pred": 68.88888317279634, - "activation_energy_ref": 72.11013800502406, - "activation_energy_abs_error": 3.2212548322277144, - "enthalpy_of_reaction_pred": 61.10820022536791, - "enthalpy_of_reaction_ref": 64.14442842704011, - "enthalpy_of_reaction_abs_error": 3.036228201672202 - }, - "006758": { - "activation_energy_pred": 76.47814555565128, - "activation_energy_ref": 77.62184110161616, - "activation_energy_abs_error": 1.1436955459648743, - "enthalpy_of_reaction_pred": 51.14307083535823, - "enthalpy_of_reaction_ref": 49.897018232470145, - "enthalpy_of_reaction_abs_error": 1.246052602888085 - }, - "009522": { - "activation_energy_pred": 81.68028089823201, - "activation_energy_ref": 91.37729869579198, - "activation_energy_abs_error": 9.697017797559965, - "enthalpy_of_reaction_pred": 71.25349014668609, - "enthalpy_of_reaction_ref": 66.69997327958117, - "enthalpy_of_reaction_abs_error": 4.553516867104918 - }, - "003018": { - "activation_energy_pred": 75.96018402802292, - "activation_energy_ref": 76.18209377088351, - "activation_energy_abs_error": 0.22190974286058918, - "enthalpy_of_reaction_pred": -11.710434537380934, - "enthalpy_of_reaction_ref": -12.625366850348655, - "enthalpy_of_reaction_abs_error": 0.9149323129677214 - }, - "003824": { - "activation_energy_pred": 103.25450452670339, - "activation_energy_ref": 104.42795549586299, - "activation_energy_abs_error": 1.1734509691596031, - "enthalpy_of_reaction_pred": 21.02248200122267, - "enthalpy_of_reaction_ref": 20.88295466839918, - "enthalpy_of_reaction_abs_error": 0.13952733282349072 - }, - "010857": { - "activation_energy_pred": 61.02937999286223, - "activation_energy_ref": 61.75873613849399, - "activation_energy_abs_error": 0.7293561456317548, - "enthalpy_of_reaction_pred": 29.79404787105159, - "enthalpy_of_reaction_ref": 31.05100084617152, - "enthalpy_of_reaction_abs_error": 1.2569529751199298 - }, - "008094": { - "activation_energy_pred": 59.970936871221056, - "activation_energy_ref": 59.90272576987627, - "activation_energy_abs_error": 0.06821110134478658, - "enthalpy_of_reaction_pred": -20.40318017473328, - "enthalpy_of_reaction_ref": -21.75959723154665, - "enthalpy_of_reaction_abs_error": 1.3564170568133704 - }, - "009146": { - "activation_energy_pred": 71.41113061158103, - "activation_energy_ref": 72.01006078976206, - "activation_energy_abs_error": 0.5989301781810354, - "enthalpy_of_reaction_pred": 13.692200382152805, - "enthalpy_of_reaction_ref": 12.494568090129178, - "enthalpy_of_reaction_abs_error": 1.197632292023627 - }, - "006932": { - "activation_energy_pred": 56.66048710778705, - "activation_energy_ref": 58.179894932341995, - "activation_energy_abs_error": 1.5194078245549463, - "enthalpy_of_reaction_pred": 49.92698724879301, - "enthalpy_of_reaction_ref": 52.04152563191019, - "enthalpy_of_reaction_abs_error": 2.1145383831171785 - }, - "004659": { - "activation_energy_pred": 94.87703981917002, - "activation_energy_ref": 96.67925870360341, - "activation_energy_abs_error": 1.8022188844333868, - "enthalpy_of_reaction_pred": 28.544184184836922, - "enthalpy_of_reaction_ref": 29.610126759507693, - "enthalpy_of_reaction_abs_error": 1.0659425746707711 - }, - "001925": { - "activation_energy_pred": 76.35428519034758, - "activation_energy_ref": 78.68261432769941, - "activation_energy_abs_error": 2.3283291373518296, - "enthalpy_of_reaction_pred": 64.33982975632534, - "enthalpy_of_reaction_ref": 62.25520028086612, - "enthalpy_of_reaction_abs_error": 2.0846294754592236 - }, - "001119": { - "activation_energy_pred": 67.22239825784345, - "activation_energy_ref": 72.99728357035201, - "activation_energy_abs_error": 5.774885312508559, - "enthalpy_of_reaction_pred": -5.539936338842381, - "enthalpy_of_reaction_ref": -4.892906676890561, - "enthalpy_of_reaction_abs_error": 0.6470296619518194 - }, - "009374": { - "activation_energy_pred": 97.1065263945784, - "activation_energy_ref": 109.63076511974214, - "activation_energy_abs_error": 12.524238725163741, - "enthalpy_of_reaction_pred": 18.151173532940447, - "enthalpy_of_reaction_ref": 22.906834608322242, - "enthalpy_of_reaction_abs_error": 4.755661075381795 - }, - "010259": { - "activation_energy_pred": 57.29104896748322, - "activation_energy_ref": 55.98061442913604, - "activation_energy_abs_error": 1.310434538347181, - "enthalpy_of_reaction_pred": 29.073405745701166, - "enthalpy_of_reaction_ref": 29.135959973180434, - "enthalpy_of_reaction_abs_error": 0.06255422747926787 - }, - "009728": { - "activation_energy_pred": 83.12156514896196, - "activation_energy_ref": 87.83731588692171, - "activation_energy_abs_error": 4.715750737959752, - "enthalpy_of_reaction_pred": 53.16987681298633, - "enthalpy_of_reaction_ref": 58.35522621855489, - "enthalpy_of_reaction_abs_error": 5.185349405568559 - }, - "003212": { - "activation_energy_pred": 101.75692010991042, - "activation_energy_ref": 103.81343762393226, - "activation_energy_abs_error": 2.0565175140218344, - "enthalpy_of_reaction_pred": 74.14731868138188, - "enthalpy_of_reaction_ref": 66.63111553800991, - "enthalpy_of_reaction_abs_error": 7.516203143371968 - }, - "006760": { - "activation_energy_pred": 64.99291168243508, - "activation_energy_ref": 64.84735183848534, - "activation_energy_abs_error": 0.14555984394974075, - "enthalpy_of_reaction_pred": 9.593548294069478, - "enthalpy_of_reaction_ref": 7.66877223123447, - "enthalpy_of_reaction_abs_error": 1.924776062835008 - }, - "010605": { - "activation_energy_pred": 88.23362022588844, - "activation_energy_ref": 88.15410179685568, - "activation_energy_abs_error": 0.07951842903275974, - "enthalpy_of_reaction_pred": 39.0047550360614, - "enthalpy_of_reaction_ref": 31.35871554221376, - "enthalpy_of_reaction_abs_error": 7.646039493847638 - }, - "004037": { - "activation_energy_pred": 68.88888317276724, - "activation_energy_ref": 66.53211299542454, - "activation_energy_abs_error": 2.356770177342696, - "enthalpy_of_reaction_pred": -0.23646069740061648, - "enthalpy_of_reaction_ref": -2.007746169954771, - "enthalpy_of_reaction_abs_error": 1.7712854725541547 - }, - "000497": { - "activation_energy_pred": 62.75216507384903, - "activation_energy_ref": 64.15739063877845, - "activation_energy_abs_error": 1.4052255649294239, - "enthalpy_of_reaction_pred": 8.490065039601177, - "enthalpy_of_reaction_ref": 7.835381700831931, - "enthalpy_of_reaction_abs_error": 0.6546833387692459 - }, - "001545": { - "activation_energy_pred": 141.86515840044012, - "activation_energy_ref": 144.44309313283884, - "activation_energy_abs_error": 2.5779347323987167, - "enthalpy_of_reaction_pred": 114.04161634095362, - "enthalpy_of_reaction_ref": 114.43652654718608, - "enthalpy_of_reaction_abs_error": 0.39491020623245277 - }, - "004205": { - "activation_energy_pred": 74.64276014256757, - "activation_energy_ref": 76.49708556861151, - "activation_energy_abs_error": 1.8543254260439426, - "enthalpy_of_reaction_pred": 54.87014182753046, - "enthalpy_of_reaction_ref": 54.575544714025455, - "enthalpy_of_reaction_abs_error": 0.29459711350500584 - }, - "001777": { - "activation_energy_pred": 121.21425749509945, - "activation_energy_ref": 126.06923023550189, - "activation_energy_abs_error": 4.854972740402445, - "enthalpy_of_reaction_pred": 37.56347078530234, - "enthalpy_of_reaction_ref": 39.60692485497566, - "enthalpy_of_reaction_abs_error": 2.0434540696733166 - }, - "003020": { - "activation_energy_pred": 86.51083514487254, - "activation_energy_ref": 86.75919654252357, - "activation_energy_abs_error": 0.24836139765102416, - "enthalpy_of_reaction_pred": 17.77959243702935, - "enthalpy_of_reaction_ref": 17.430952826107386, - "enthalpy_of_reaction_abs_error": 0.34863961092196405 - }, - "006552": { - "activation_energy_pred": 84.11244807136245, - "activation_energy_ref": 83.83933764952235, - "activation_energy_abs_error": 0.2731104218401015, - "enthalpy_of_reaction_pred": 36.88786879274994, - "enthalpy_of_reaction_ref": 33.5738881615398, - "enthalpy_of_reaction_abs_error": 3.3139806312101427 - }, - "010437": { - "activation_energy_pred": 102.46630220208317, - "activation_energy_ref": 106.4569111087767, - "activation_energy_abs_error": 3.9906089066935237, - "enthalpy_of_reaction_pred": 50.264788245083764, - "enthalpy_of_reaction_ref": 50.91259728660225, - "enthalpy_of_reaction_abs_error": 0.6478090415184852 - }, - "007480": { - "activation_energy_pred": 76.7709064190858, - "activation_energy_ref": 74.18973883899162, - "activation_energy_abs_error": 2.5811675800941885, - "enthalpy_of_reaction_pred": 75.0593813713349, - "enthalpy_of_reaction_ref": 70.19537606005906, - "enthalpy_of_reaction_abs_error": 4.864005311275832 - }, - "004661": { - "activation_energy_pred": 70.85938898433233, - "activation_energy_ref": 75.46667055948637, - "activation_energy_abs_error": 4.6072815751540475, - "enthalpy_of_reaction_pred": 63.6304476641526, - "enthalpy_of_reaction_ref": 68.3905584772292, - "enthalpy_of_reaction_abs_error": 4.760110813076608 - }, - "001313": { - "activation_energy_pred": 139.93969272167305, - "activation_energy_ref": 144.28342322746175, - "activation_energy_abs_error": 4.343730505788699, - "enthalpy_of_reaction_pred": 90.72208756505279, - "enthalpy_of_reaction_ref": 87.22871009528171, - "enthalpy_of_reaction_abs_error": 3.493377469771076 - }, - "003444": { - "activation_energy_pred": 109.6952435222629, - "activation_energy_ref": 112.90355396518135, - "activation_energy_abs_error": 3.208310442918446, - "enthalpy_of_reaction_pred": 27.992442557617323, - "enthalpy_of_reaction_ref": 29.232621717295842, - "enthalpy_of_reaction_abs_error": 1.2401791596785188 - }, - "002596": { - "activation_energy_pred": 89.08938274974935, - "activation_energy_ref": 89.09665883121488, - "activation_energy_abs_error": 0.0072760814655339345, - "enthalpy_of_reaction_pred": 18.410154296740075, - "enthalpy_of_reaction_ref": 18.310653744774754, - "enthalpy_of_reaction_abs_error": 0.09950055196532048 - }, - "010053": { - "activation_energy_pred": 131.96758920970024, - "activation_energy_ref": 135.56504084949847, - "activation_energy_abs_error": 3.597451639798237, - "enthalpy_of_reaction_pred": 98.16496951621957, - "enthalpy_of_reaction_ref": 98.34503688380937, - "enthalpy_of_reaction_abs_error": 0.1800673675897997 - }, - "008890": { - "activation_energy_pred": 135.41315937164472, - "activation_energy_ref": 148.81455056276172, - "activation_energy_abs_error": 13.401391191117, - "enthalpy_of_reaction_pred": 99.49365343488171, - "enthalpy_of_reaction_ref": 123.23737979397993, - "enthalpy_of_reaction_abs_error": 23.74372635909822 - }, - "006136": { - "activation_energy_pred": 120.54991553575383, - "activation_energy_ref": 121.19839683105238, - "activation_energy_abs_error": 0.6484812952985521, - "enthalpy_of_reaction_pred": 39.13987543454277, - "enthalpy_of_reaction_ref": 40.80587183445459, - "enthalpy_of_reaction_abs_error": 1.665996399911819 - }, - "009942": { - "activation_energy_pred": 79.85615551835508, - "activation_energy_ref": 80.78834189410554, - "activation_energy_abs_error": 0.9321863757504616, - "enthalpy_of_reaction_pred": 70.39772762276698, - "enthalpy_of_reaction_ref": 68.74707295175176, - "enthalpy_of_reaction_abs_error": 1.650654671015218 - }, - "011181": { - "activation_energy_pred": 100.46201629083953, - "activation_energy_ref": 102.44409333958174, - "activation_energy_abs_error": 1.9820770487422124, - "enthalpy_of_reaction_pred": 87.49045803406625, - "enthalpy_of_reaction_ref": 88.52312699009781, - "enthalpy_of_reaction_abs_error": 1.0326689560315572 - }, - "003676": { - "activation_energy_pred": 62.31302377872635, - "activation_energy_ref": 63.498526611190755, - "activation_energy_abs_error": 1.1855028324644081, - "enthalpy_of_reaction_pred": -0.6305618596961722, - "enthalpy_of_reaction_ref": 1.2209706786379684, - "enthalpy_of_reaction_abs_error": 1.8515325383341406 - }, - "010261": { - "activation_energy_pred": 100.75477715430316, - "activation_energy_ref": 95.95170761700138, - "activation_energy_abs_error": 4.803069537301781, - "enthalpy_of_reaction_pred": 68.86636310635367, - "enthalpy_of_reaction_ref": 69.29190997796832, - "enthalpy_of_reaction_abs_error": 0.42554687161464244 - }, - "006304": { - "activation_energy_pred": 130.0196034645196, - "activation_energy_ref": 134.91921333080973, - "activation_energy_abs_error": 4.89960986629012, - "enthalpy_of_reaction_pred": 117.82498749915976, - "enthalpy_of_reaction_ref": 120.93183182028588, - "enthalpy_of_reaction_abs_error": 3.1068443211261183 - }, - "005581": { - "activation_energy_pred": 124.01800576414098, - "activation_energy_ref": 134.31905431838823, - "activation_energy_abs_error": 10.301048554247245, - "enthalpy_of_reaction_pred": 108.2201791718835, - "enthalpy_of_reaction_ref": 115.42368739255471, - "enthalpy_of_reaction_abs_error": 7.20350822067121 - }, - "004453": { - "activation_energy_pred": 90.91350812959718, - "activation_energy_ref": 92.47577739608823, - "activation_energy_abs_error": 1.5622692664910574, - "enthalpy_of_reaction_pred": 28.093782856478356, - "enthalpy_of_reaction_ref": 26.916134434053674, - "enthalpy_of_reaction_abs_error": 1.1776484224246815 - }, - "001121": { - "activation_energy_pred": 51.68355242940015, - "activation_energy_ref": 55.328053859528154, - "activation_energy_abs_error": 3.6445014301280025, - "enthalpy_of_reaction_pred": -2.972648767172359, - "enthalpy_of_reaction_ref": -1.4124257573857903, - "enthalpy_of_reaction_abs_error": 1.5602230097865686 - }, - "005747": { - "activation_energy_pred": 80.30655684671365, - "activation_energy_ref": 83.87412595772184, - "activation_energy_abs_error": 3.567569111008197, - "enthalpy_of_reaction_pred": 52.449234687606804, - "enthalpy_of_reaction_ref": 53.62936695010285, - "enthalpy_of_reaction_abs_error": 1.1801322624960449 - }, - "004695": { - "activation_energy_pred": 69.0352636044845, - "activation_energy_ref": 71.07025412932853, - "activation_energy_abs_error": 2.0349905248440336, - "enthalpy_of_reaction_pred": -2.060586077248445, - "enthalpy_of_reaction_ref": -1.1218349785194732, - "enthalpy_of_reaction_abs_error": 0.9387510987289716 - }, - "000235": { - "activation_energy_pred": 124.82872815517476, - "activation_energy_ref": 125.8266499536694, - "activation_energy_abs_error": 0.9979217984946445, - "enthalpy_of_reaction_pred": 74.6878002753947, - "enthalpy_of_reaction_ref": 75.6776455747895, - "enthalpy_of_reaction_abs_error": 0.9898452993948013 - }, - "008058": { - "activation_energy_pred": 79.85615551835508, - "activation_energy_ref": 80.27625050739152, - "activation_energy_abs_error": 0.4200949890364427, - "enthalpy_of_reaction_pred": 93.09795457214932, - "enthalpy_of_reaction_ref": 47.14314939445467, - "enthalpy_of_reaction_abs_error": 45.95480517769465 - }, - "002562": { - "activation_energy_pred": 130.98796632050653, - "activation_energy_ref": 134.40219304559287, - "activation_energy_abs_error": 3.414226725086337, - "enthalpy_of_reaction_pred": 28.825685015064664, - "enthalpy_of_reaction_ref": 26.534003768727416, - "enthalpy_of_reaction_abs_error": 2.291681246337248 - }, - "011949": { - "activation_energy_pred": 79.540874588507, - "activation_energy_ref": 81.26216229522834, - "activation_energy_abs_error": 1.7212877067213412, - "enthalpy_of_reaction_pred": 46.27873648906825, - "enthalpy_of_reaction_ref": 46.79889011665364, - "enthalpy_of_reaction_abs_error": 0.5201536275853869 - }, - "008864": { - "activation_energy_pred": 58.326972022710834, - "activation_energy_ref": 60.74265633180039, - "activation_energy_abs_error": 2.4156843090895563, - "enthalpy_of_reaction_pred": 18.96189592400333, - "enthalpy_of_reaction_ref": 19.88109999895096, - "enthalpy_of_reaction_abs_error": 0.9192040749476291 - }, - "007010": { - "activation_energy_pred": 61.56986158690415, - "activation_energy_ref": 64.50801537244115, - "activation_energy_abs_error": 2.938153785536997, - "enthalpy_of_reaction_pred": 31.753293649439, - "enthalpy_of_reaction_ref": 35.6660395610088, - "enthalpy_of_reaction_abs_error": 3.9127459115698002 - }, - "011175": { - "activation_energy_pred": 59.76825627346989, - "activation_energy_ref": 57.740605058614165, - "activation_energy_abs_error": 2.027651214855723, - "enthalpy_of_reaction_pred": 58.61973288614536, - "enthalpy_of_reaction_ref": 54.19378515772405, - "enthalpy_of_reaction_abs_error": 4.425947728421306 - }, - "003682": { - "activation_energy_pred": 87.7043986650242, - "activation_energy_ref": 89.04241666328744, - "activation_energy_abs_error": 1.3380179982632399, - "enthalpy_of_reaction_pred": 69.14786393658142, - "enthalpy_of_reaction_ref": 42.29634188354248, - "enthalpy_of_reaction_abs_error": 26.851522053038934 - }, - "002750": { - "activation_energy_pred": 68.97896343845059, - "activation_energy_ref": 69.94036751429667, - "activation_energy_abs_error": 0.961404075846076, - "enthalpy_of_reaction_pred": 7.915803345938912, - "enthalpy_of_reaction_ref": 4.941639939381275, - "enthalpy_of_reaction_abs_error": 2.9741634065576363 - }, - "007222": { - "activation_energy_pred": 72.24437306905747, - "activation_energy_ref": 72.03462358051911, - "activation_energy_abs_error": 0.20974948853836395, - "enthalpy_of_reaction_pred": 66.59183639814728, - "enthalpy_of_reaction_ref": 64.83913334723911, - "enthalpy_of_reaction_abs_error": 1.752703050908167 - }, - "010295": { - "activation_energy_pred": 139.4892913933145, - "activation_energy_ref": 140.75999788293848, - "activation_energy_abs_error": 1.27070648962399, - "enthalpy_of_reaction_pred": 101.56549954533693, - "enthalpy_of_reaction_ref": 102.49689989144099, - "enthalpy_of_reaction_abs_error": 0.9314003461040556 - }, - "011347": { - "activation_energy_pred": 112.61159212340135, - "activation_energy_ref": 115.64883684238885, - "activation_energy_abs_error": 3.0372447189874947, - "enthalpy_of_reaction_pred": 91.7580106202804, - "enthalpy_of_reaction_ref": 83.78236656848458, - "enthalpy_of_reaction_abs_error": 7.975644051795825 - }, - "005575": { - "activation_energy_pred": 120.2571546723193, - "activation_energy_ref": 126.14957196480827, - "activation_energy_abs_error": 5.892417292488972, - "enthalpy_of_reaction_pred": 27.170460133376764, - "enthalpy_of_reaction_ref": 29.519534977065632, - "enthalpy_of_reaction_abs_error": 2.349074843688868 - }, - "000007": { - "activation_energy_pred": 55.26424298985512, - "activation_energy_ref": 58.07014421961503, - "activation_energy_abs_error": 2.805901229759911, - "enthalpy_of_reaction_pred": 16.878789780312218, - "enthalpy_of_reaction_ref": 16.46016370228608, - "enthalpy_of_reaction_abs_error": 0.4186260780261364 - }, - "002334": { - "activation_energy_pred": 111.48558880249038, - "activation_energy_ref": 112.86851791621302, - "activation_energy_abs_error": 1.3829291137226392, - "enthalpy_of_reaction_pred": 59.430455277179135, - "enthalpy_of_reaction_ref": 61.78142060516984, - "enthalpy_of_reaction_abs_error": 2.350965327990707 - }, - "011723": { - "activation_energy_pred": 77.42398834522464, - "activation_energy_ref": 77.08891916210996, - "activation_energy_abs_error": 0.33506918311468326, - "enthalpy_of_reaction_pred": 5.517416272428818, - "enthalpy_of_reaction_ref": 5.4346166352625005, - "enthalpy_of_reaction_abs_error": 0.08279963716631755 - }, - "006794": { - "activation_energy_pred": 46.59401741891634, - "activation_energy_ref": 50.87946817613556, - "activation_energy_abs_error": 4.285450757219223, - "enthalpy_of_reaction_pred": -16.82248961427831, - "enthalpy_of_reaction_ref": -14.189423489529872, - "enthalpy_of_reaction_abs_error": 2.6330661247484386 - }, - "007646": { - "activation_energy_pred": 103.32206472594407, - "activation_energy_ref": 103.24666286734282, - "activation_energy_abs_error": 0.07540185860125348, - "enthalpy_of_reaction_pred": 64.09210902574705, - "enthalpy_of_reaction_ref": 65.65763213962782, - "enthalpy_of_reaction_abs_error": 1.5655231138807721 - }, - "005111": { - "activation_energy_pred": 86.94997644002433, - "activation_energy_ref": 86.87713606536272, - "activation_energy_abs_error": 0.07284037466160953, - "enthalpy_of_reaction_pred": 13.354399385891156, - "enthalpy_of_reaction_ref": 24.96151007662411, - "enthalpy_of_reaction_abs_error": 11.607110690732952 - }, - "000463": { - "activation_energy_pred": 78.77519233027124, - "activation_energy_ref": 77.93736264275503, - "activation_energy_abs_error": 0.837829687516205, - "enthalpy_of_reaction_pred": -9.863789091119543, - "enthalpy_of_reaction_ref": -12.897395585983759, - "enthalpy_of_reaction_abs_error": 3.033606494864216 - }, - "005323": { - "activation_energy_pred": 102.62394266697811, - "activation_energy_ref": 104.56482108024647, - "activation_energy_abs_error": 1.940878413268365, - "enthalpy_of_reaction_pred": 73.16769579218817, - "enthalpy_of_reaction_ref": 72.75382308103144, - "enthalpy_of_reaction_abs_error": 0.41387271115672775 - }, - "000651": { - "activation_energy_pred": 72.09799263734021, - "activation_energy_ref": 70.8474063842441, - "activation_energy_abs_error": 1.2505862530961167, - "enthalpy_of_reaction_pred": -11.789254769828403, - "enthalpy_of_reaction_ref": -14.103870419756277, - "enthalpy_of_reaction_abs_error": 2.314615649927873 - }, - "001783": { - "activation_energy_pred": 73.69691735302331, - "activation_energy_ref": 75.98746638081502, - "activation_energy_abs_error": 2.2905490277917124, - "enthalpy_of_reaction_pred": 17.182810676953522, - "enthalpy_of_reaction_ref": 19.200657741108444, - "enthalpy_of_reaction_abs_error": 2.017847064154921 - }, - "002106": { - "activation_energy_pred": 95.0797204169503, - "activation_energy_ref": 95.27416646084748, - "activation_energy_abs_error": 0.19444604389718734, - "enthalpy_of_reaction_pred": 69.66582546420977, - "enthalpy_of_reaction_ref": 64.62673150093178, - "enthalpy_of_reaction_abs_error": 5.039093963277992 - }, - "011511": { - "activation_energy_pred": 111.36172843718668, - "activation_energy_ref": 114.66009837543243, - "activation_energy_abs_error": 3.2983699382457417, - "enthalpy_of_reaction_pred": 39.1849155673699, - "enthalpy_of_reaction_ref": 38.66603046969976, - "enthalpy_of_reaction_abs_error": 0.518885097670136 - }, - "007474": { - "activation_energy_pred": 67.58271932051866, - "activation_energy_ref": 67.19966300882515, - "activation_energy_abs_error": 0.3830563116935082, - "enthalpy_of_reaction_pred": -6.688459726166911, - "enthalpy_of_reaction_ref": -7.369417278794572, - "enthalpy_of_reaction_abs_error": 0.6809575526276603 - }, - "001922": { - "activation_energy_pred": 58.23689175704203, - "activation_energy_ref": 61.62057405686937, - "activation_energy_abs_error": 3.383682299827342, - "enthalpy_of_reaction_pred": 20.774761270629824, - "enthalpy_of_reaction_ref": 21.1401569871814, - "enthalpy_of_reaction_abs_error": 0.3653957165515749 - }, - "003649": { - "activation_energy_pred": 63.84438829513965, - "activation_energy_ref": 66.17139508604305, - "activation_energy_abs_error": 2.327006790903397, - "enthalpy_of_reaction_pred": 2.3083068078558426, - "enthalpy_of_reaction_ref": 0.8026990456855856, - "enthalpy_of_reaction_abs_error": 1.505607762170257 - }, - "009373": { - "activation_energy_pred": 115.23517986110528, - "activation_energy_ref": 118.2671615681611, - "activation_energy_abs_error": 3.03198170705582, - "enthalpy_of_reaction_pred": 27.542041229258757, - "enthalpy_of_reaction_ref": 27.80481419718126, - "enthalpy_of_reaction_abs_error": 0.26277296792250127 - }, - "008093": { - "activation_energy_pred": 66.4567159996077, - "activation_energy_ref": 67.60001065002871, - "activation_energy_abs_error": 1.1432946504210122, - "enthalpy_of_reaction_pred": -22.74526708223857, - "enthalpy_of_reaction_ref": -22.6865428975143, - "enthalpy_of_reaction_abs_error": 0.058724184724269435 - }, - "010850": { - "activation_energy_pred": 87.87329916318413, - "activation_energy_ref": 93.5380386353354, - "activation_energy_abs_error": 5.664739472151268, - "enthalpy_of_reaction_pred": 70.12748682574602, - "enthalpy_of_reaction_ref": 74.22547004290391, - "enthalpy_of_reaction_abs_error": 4.097983217157889 - }, - "006935": { - "activation_energy_pred": 124.96384855368524, - "activation_energy_ref": 124.5158625295735, - "activation_energy_abs_error": 0.44798602411174215, - "enthalpy_of_reaction_pred": 120.9327566648717, - "enthalpy_of_reaction_ref": 118.07841055310564, - "enthalpy_of_reaction_abs_error": 2.8543461117660627 - }, - "009141": { - "activation_energy_pred": 62.470664243621286, - "activation_energy_ref": 62.74054351254017, - "activation_energy_abs_error": 0.2698792689188849, - "enthalpy_of_reaction_pred": 53.48515774283442, - "enthalpy_of_reaction_ref": 49.05485216807574, - "enthalpy_of_reaction_abs_error": 4.430305574758677 - }, - "006109": { - "activation_energy_pred": 66.44545596643002, - "activation_energy_ref": 68.87796150860959, - "activation_energy_abs_error": 2.4325055421795696, - "enthalpy_of_reaction_pred": 1.8916855791176204, - "enthalpy_of_reaction_ref": 1.6684751530992799, - "enthalpy_of_reaction_abs_error": 0.2232104260183405 - }, - "009525": { - "activation_energy_pred": 97.64700798862032, - "activation_energy_ref": 130.3287365908618, - "activation_energy_abs_error": 32.68172860224149, - "enthalpy_of_reaction_pred": 57.96665096003562, - "enthalpy_of_reaction_ref": 76.1669968975475, - "enthalpy_of_reaction_abs_error": 18.200345937511884 - }, - "003823": { - "activation_energy_pred": 120.08825417415937, - "activation_energy_ref": 121.95077608211432, - "activation_energy_abs_error": 1.8625219079549424, - "enthalpy_of_reaction_pred": 70.72426858585095, - "enthalpy_of_reaction_ref": 72.85972979638609, - "enthalpy_of_reaction_abs_error": 2.1354612105351407 - }, - "010408": { - "activation_energy_pred": 56.14252558015869, - "activation_energy_ref": 56.64445937576238, - "activation_energy_abs_error": 0.5019337956036907, - "enthalpy_of_reaction_pred": 24.772073059837567, - "enthalpy_of_reaction_ref": 25.23194977006642, - "enthalpy_of_reaction_abs_error": 0.4598767102288548 - }, - "001748": { - "activation_energy_pred": 88.41378075722605, - "activation_energy_ref": 90.98972789998516, - "activation_energy_abs_error": 2.575947142759105, - "enthalpy_of_reaction_pred": 76.32050509072724, - "enthalpy_of_reaction_ref": 76.53959368632059, - "enthalpy_of_reaction_abs_error": 0.21908859559334815 - }, - "004008": { - "activation_energy_pred": 115.59550092378049, - "activation_energy_ref": 119.2880136470194, - "activation_energy_abs_error": 3.692512723238906, - "enthalpy_of_reaction_pred": 85.8014530526998, - "enthalpy_of_reaction_ref": 82.99519687567954, - "enthalpy_of_reaction_abs_error": 2.806256177020259 - }, - "004834": { - "activation_energy_pred": 92.29849221432232, - "activation_energy_ref": 93.06870316973072, - "activation_energy_abs_error": 0.7702109554084018, - "enthalpy_of_reaction_pred": 83.35802584636258, - "enthalpy_of_reaction_ref": 84.65329019865021, - "enthalpy_of_reaction_abs_error": 1.2952643522876315 - }, - "009717": { - "activation_energy_pred": 81.13979930419009, - "activation_energy_ref": 85.2045575651573, - "activation_energy_abs_error": 4.06475826096721, - "enthalpy_of_reaction_pred": 34.65838221734157, - "enthalpy_of_reaction_ref": 39.15314892551396, - "enthalpy_of_reaction_abs_error": 4.494766708172392 - }, - "002139": { - "activation_energy_pred": 94.41537845760467, - "activation_energy_ref": 94.81278116357862, - "activation_energy_abs_error": 0.39740270597394556, - "enthalpy_of_reaction_pred": 74.82292067390517, - "enthalpy_of_reaction_ref": 73.87721967959078, - "enthalpy_of_reaction_abs_error": 0.945700994314393 - }, - "008403": { - "activation_energy_pred": 83.5269263444934, - "activation_energy_ref": 86.1565618798486, - "activation_energy_abs_error": 2.6296355353551917, - "enthalpy_of_reaction_pred": 68.01060058246367, - "enthalpy_of_reaction_ref": 69.26089927664725, - "enthalpy_of_reaction_abs_error": 1.2502986941835843 - }, - "006599": { - "activation_energy_pred": 68.41596177799511, - "activation_energy_ref": 66.55265326224617, - "activation_energy_abs_error": 1.8633085157489404, - "enthalpy_of_reaction_pred": 37.8337115822942, - "enthalpy_of_reaction_ref": 34.863464636699064, - "enthalpy_of_reaction_abs_error": 2.970246945595136 - }, - "002905": { - "activation_energy_pred": 86.08295388292754, - "activation_energy_ref": 88.20083650448942, - "activation_energy_abs_error": 2.1178826215618756, - "enthalpy_of_reaction_pred": 22.362425953091588, - "enthalpy_of_reaction_ref": 25.71258680630126, - "enthalpy_of_reaction_abs_error": 3.3501608532096725 - }, - "005912": { - "activation_energy_pred": 90.86846799677005, - "activation_energy_ref": 93.40048799884971, - "activation_energy_abs_error": 2.532020002079662, - "enthalpy_of_reaction_pred": 77.67170907580294, - "enthalpy_of_reaction_ref": 77.62705984667991, - "enthalpy_of_reaction_abs_error": 0.04464922912302427 - }, - "008631": { - "activation_energy_pred": 82.10816216014791, - "activation_energy_ref": 83.88694434426725, - "activation_energy_abs_error": 1.7787821841193363, - "enthalpy_of_reaction_pred": 68.4835219772358, - "enthalpy_of_reaction_ref": 66.06009593093768, - "enthalpy_of_reaction_abs_error": 2.4234260462981183 - }, - "007679": { - "activation_energy_pred": 70.5103279548639, - "activation_energy_ref": 72.12288441631244, - "activation_energy_abs_error": 1.6125564614485484, - "enthalpy_of_reaction_pred": 63.393986966781085, - "enthalpy_of_reaction_ref": 66.82051514688646, - "enthalpy_of_reaction_abs_error": 3.426528180105379 - }, - "000804": { - "activation_energy_pred": 130.86410595520283, - "activation_energy_ref": 134.3731106807827, - "activation_energy_abs_error": 3.509004725579871, - "enthalpy_of_reaction_pred": 61.52482145407703, - "enthalpy_of_reaction_ref": 62.71103262156248, - "enthalpy_of_reaction_abs_error": 1.1862111674854532 - }, - "004498": { - "activation_energy_pred": 88.31244045833591, - "activation_energy_ref": 91.31936294448678, - "activation_energy_abs_error": 3.00692248615087, - "enthalpy_of_reaction_pred": 13.03911845604307, - "enthalpy_of_reaction_ref": 13.199332175019663, - "enthalpy_of_reaction_abs_error": 0.16021371897659265 - }, - "000038": { - "activation_energy_pred": 109.25610222708201, - "activation_energy_ref": 113.62377837690292, - "activation_energy_abs_error": 4.367676149820909, - "enthalpy_of_reaction_pred": 19.592457783670397, - "enthalpy_of_reaction_ref": 20.306450566044077, - "enthalpy_of_reaction_abs_error": 0.7139927823736798 - }, - "008255": { - "activation_energy_pred": 104.87594930880005, - "activation_energy_ref": 109.0373725417885, - "activation_energy_abs_error": 4.161423232988454, - "enthalpy_of_reaction_pred": 58.19185162422946, - "enthalpy_of_reaction_ref": 59.42353689993615, - "enthalpy_of_reaction_abs_error": 1.2316852757066954 - }, - "009387": { - "activation_energy_pred": 83.61700661014766, - "activation_energy_ref": 81.48531174691743, - "activation_energy_abs_error": 2.131694863230223, - "enthalpy_of_reaction_pred": 32.02353444643086, - "enthalpy_of_reaction_ref": 31.2768283826299, - "enthalpy_of_reaction_abs_error": 0.746706063800957 - }, - "011378": { - "activation_energy_pred": 54.36344033313799, - "activation_energy_ref": 57.99272329584346, - "activation_energy_abs_error": 3.6292829627054743, - "enthalpy_of_reaction_pred": 35.379024342721095, - "enthalpy_of_reaction_ref": 33.06702028895961, - "enthalpy_of_reaction_abs_error": 2.312004053761484 - }, - "008067": { - "activation_energy_pred": 128.5445391141693, - "activation_energy_ref": 133.04253242435516, - "activation_energy_abs_error": 4.497993310185848, - "enthalpy_of_reaction_pred": 89.49474394528079, - "enthalpy_of_reaction_ref": 96.23227374418639, - "enthalpy_of_reaction_abs_error": 6.737529798905598 - }, - "007813": { - "activation_energy_pred": 81.52264043330797, - "activation_energy_ref": 88.3773653297394, - "activation_energy_abs_error": 6.854724896431435, - "enthalpy_of_reaction_pred": -3.535650427627843, - "enthalpy_of_reaction_ref": -4.1157030264730565, - "enthalpy_of_reaction_abs_error": 0.5800525988452137 - }, - "010098": { - "activation_energy_pred": 70.66796841978794, - "activation_energy_ref": 73.82890082433005, - "activation_energy_abs_error": 3.160932404542109, - "enthalpy_of_reaction_pred": 6.193018264952116, - "enthalpy_of_reaction_ref": 7.254090077825822, - "enthalpy_of_reaction_abs_error": 1.0610718128737062 - }, - "009989": { - "activation_energy_pred": 88.5038610228803, - "activation_energy_ref": 89.9547763740411, - "activation_energy_abs_error": 1.450915351160802, - "enthalpy_of_reaction_pred": -15.583885961270425, - "enthalpy_of_reaction_ref": -10.753125510556856, - "enthalpy_of_reaction_abs_error": 4.830760450713569 - }, - "005778": { - "activation_energy_pred": 100.4845363572822, - "activation_energy_ref": 111.25855626235716, - "activation_energy_abs_error": 10.774019905074965, - "enthalpy_of_reaction_pred": -9.818748958263313, - "enthalpy_of_reaction_ref": -8.878430169483181, - "enthalpy_of_reaction_abs_error": 0.9403187887801323 - }, - "001378": { - "activation_energy_pred": 71.02828948249226, - "activation_energy_ref": 72.69752086227527, - "activation_energy_abs_error": 1.6692313797830138, - "enthalpy_of_reaction_pred": 21.934544691146584, - "enthalpy_of_reaction_ref": 21.52576098011923, - "enthalpy_of_reaction_abs_error": 0.408783711027354 - }, - "010038": { - "activation_energy_pred": 65.62347354216035, - "activation_energy_ref": 67.46089738962473, - "activation_energy_abs_error": 1.837423847464379, - "enthalpy_of_reaction_pred": 54.58864099733182, - "enthalpy_of_reaction_ref": 54.184402824699646, - "enthalpy_of_reaction_abs_error": 0.40423817263217643 - }, - "009929": { - "activation_energy_pred": 68.84384303994011, - "activation_energy_ref": 71.00129931201809, - "activation_energy_abs_error": 2.1574562720779795, - "enthalpy_of_reaction_pred": 9.728668692579959, - "enthalpy_of_reaction_ref": 9.514855588582577, - "enthalpy_of_reaction_abs_error": 0.2138131039973814 - }, - "010804": { - "activation_energy_pred": 58.30445195629727, - "activation_energy_ref": 60.39345039706677, - "activation_energy_abs_error": 2.088998440769501, - "enthalpy_of_reaction_pred": 34.09538055691519, - "enthalpy_of_reaction_ref": 34.85683863889426, - "enthalpy_of_reaction_abs_error": 0.7614580819790717 - }, - "009115": { - "activation_energy_pred": 75.62238303179038, - "activation_energy_ref": 77.54657586102257, - "activation_energy_abs_error": 1.9241928292321973, - "enthalpy_of_reaction_pred": 28.172603088984033, - "enthalpy_of_reaction_ref": 29.016010161081795, - "enthalpy_of_reaction_abs_error": 0.8434070720977616 - }, - "006961": { - "activation_energy_pred": 89.65238441017573, - "activation_energy_ref": 94.55542987404624, - "activation_energy_abs_error": 4.903045463870512, - "enthalpy_of_reaction_pred": 83.5269263444934, - "enthalpy_of_reaction_ref": 48.931361571128946, - "enthalpy_of_reaction_abs_error": 34.59556477336446 - }, - "009327": { - "activation_energy_pred": 91.85935091917054, - "activation_energy_ref": 94.67875135719078, - "activation_energy_abs_error": 2.8194004380202387, - "enthalpy_of_reaction_pred": 78.25723080267198, - "enthalpy_of_reaction_ref": 76.73411471355939, - "enthalpy_of_reaction_abs_error": 1.523116089112591 - }, - "000098": { - "activation_energy_pred": 59.79077633988345, - "activation_energy_ref": 61.4461239821685, - "activation_energy_abs_error": 1.6553476422850508, - "enthalpy_of_reaction_pred": 48.598303330130875, - "enthalpy_of_reaction_ref": 51.367911555455066, - "enthalpy_of_reaction_abs_error": 2.769608225324191 - }, - "001976": { - "activation_energy_pred": 118.63570989022264, - "activation_energy_ref": 121.87355552209192, - "activation_energy_abs_error": 3.237845631869277, - "enthalpy_of_reaction_pred": 22.148485322133638, - "enthalpy_of_reaction_ref": 22.58219359786017, - "enthalpy_of_reaction_abs_error": 0.4337082757265307 - }, - "004438": { - "activation_energy_pred": 56.367726244352525, - "activation_energy_ref": 61.05113006333704, - "activation_energy_abs_error": 4.683403818984516, - "enthalpy_of_reaction_pred": 19.78387834824389, - "enthalpy_of_reaction_ref": 20.5825995914347, - "enthalpy_of_reaction_abs_error": 0.798721243190812 - }, - "009743": { - "activation_energy_pred": 91.92691111841123, - "activation_energy_ref": 93.86955526683596, - "activation_energy_abs_error": 1.9426441484247334, - "enthalpy_of_reaction_pred": 57.595069864124525, - "enthalpy_of_reaction_ref": 55.556446403614245, - "enthalpy_of_reaction_abs_error": 2.03862346051028 - }, - "003279": { - "activation_energy_pred": 41.94362370358431, - "activation_energy_ref": 43.73394488892518, - "activation_energy_abs_error": 1.790321185340872, - "enthalpy_of_reaction_pred": 12.802657758642454, - "enthalpy_of_reaction_ref": 12.858618827682221, - "enthalpy_of_reaction_abs_error": 0.05596106903976761 - }, - "008691": { - "activation_energy_pred": 112.3976514924434, - "activation_energy_ref": 111.12677224955405, - "activation_energy_abs_error": 1.2708792428893503, - "enthalpy_of_reaction_pred": 106.54243422375293, - "enthalpy_of_reaction_ref": 103.6318923626095, - "enthalpy_of_reaction_abs_error": 2.910541861143429 - }, - "004860": { - "activation_energy_pred": 44.859972304751864, - "activation_energy_ref": 44.797285130713135, - "activation_energy_abs_error": 0.0626871740387287, - "enthalpy_of_reaction_pred": 10.967272345587844, - "enthalpy_of_reaction_ref": 9.719704103656113, - "enthalpy_of_reaction_abs_error": 1.2475682419317309 - }, - "006539": { - "activation_energy_pred": 75.80254356309888, - "activation_energy_ref": 81.63500193011714, - "activation_energy_abs_error": 5.832458367018262, - "enthalpy_of_reaction_pred": 11.305073341849493, - "enthalpy_of_reaction_ref": 12.120131067087641, - "enthalpy_of_reaction_abs_error": 0.8150577252381481 - }, - "003877": { - "activation_energy_pred": 86.45453497883864, - "activation_energy_ref": 88.95089171157451, - "activation_energy_abs_error": 2.496356732735876, - "enthalpy_of_reaction_pred": 16.48468861798756, - "enthalpy_of_reaction_ref": 18.278337384574115, - "enthalpy_of_reaction_abs_error": 1.793648766586557 - }, - "002199": { - "activation_energy_pred": 96.22824380427483, - "activation_energy_ref": 98.31680485710967, - "activation_energy_abs_error": 2.088561052834848, - "enthalpy_of_reaction_pred": 11.406413640739629, - "enthalpy_of_reaction_ref": 11.301973137859022, - "enthalpy_of_reaction_abs_error": 0.1044405028806068 - }, - "009571": { - "activation_energy_pred": 128.1166578521952, - "activation_energy_ref": 131.0443913532945, - "activation_energy_abs_error": 2.927733501099283, - "enthalpy_of_reaction_pred": 86.15051408219733, - "enthalpy_of_reaction_ref": 83.23120863959775, - "enthalpy_of_reaction_abs_error": 2.9193054425995797 - }, - "011748": { - "activation_energy_pred": 84.56284939972102, - "activation_energy_ref": 83.21596392500214, - "activation_energy_abs_error": 1.3468854747188743, - "enthalpy_of_reaction_pred": 64.40738995559514, - "enthalpy_of_reaction_ref": 50.7851747154491, - "enthalpy_of_reaction_abs_error": 13.622215240146033 - }, - "008665": { - "activation_energy_pred": 96.34084413634264, - "activation_energy_ref": 101.46591585676651, - "activation_energy_abs_error": 5.125071720423875, - "enthalpy_of_reaction_pred": 37.94631191439112, - "enthalpy_of_reaction_ref": 38.65660019489587, - "enthalpy_of_reaction_abs_error": 0.7102882805047557 - }, - "004894": { - "activation_energy_pred": 87.89581922959769, - "activation_energy_ref": 89.36431206890848, - "activation_energy_abs_error": 1.468492839310784, - "enthalpy_of_reaction_pred": 86.88241624078364, - "enthalpy_of_reaction_ref": 88.90254041404114, - "enthalpy_of_reaction_abs_error": 2.0201241732575 - }, - "000408": { - "activation_energy_pred": 120.30219480514643, - "activation_energy_ref": 126.03088771383045, - "activation_energy_abs_error": 5.728692908684025, - "enthalpy_of_reaction_pred": 30.21066909978981, - "enthalpy_of_reaction_ref": 22.974482198012993, - "enthalpy_of_reaction_abs_error": 7.236186901776819 - }, - "005946": { - "activation_energy_pred": 65.01543174887775, - "activation_energy_ref": 63.32983788911952, - "activation_energy_abs_error": 1.685593859758228, - "enthalpy_of_reaction_pred": 47.9677414704347, - "enthalpy_of_reaction_ref": 48.07379316186416, - "enthalpy_of_reaction_abs_error": 0.1060516914294567 - }, - "005348": { - "activation_energy_pred": 112.7016723890556, - "activation_energy_ref": 115.62413236004068, - "activation_energy_abs_error": 2.9224599709850736, - "enthalpy_of_reaction_pred": 80.62183777656173, - "enthalpy_of_reaction_ref": 84.67030267018708, - "enthalpy_of_reaction_abs_error": 4.048464893625351 - }, - "002951": { - "activation_energy_pred": 103.17568429422681, - "activation_energy_ref": 110.3700078369584, - "activation_energy_abs_error": 7.194323542731581, - "enthalpy_of_reaction_pred": 47.56238027487416, - "enthalpy_of_reaction_ref": 46.82131874773768, - "enthalpy_of_reaction_abs_error": 0.7410615271364804 - }, - "003883": { - "activation_energy_pred": 70.60040822054725, - "activation_energy_ref": 70.34956190930097, - "activation_energy_abs_error": 0.25084631124627776, - "enthalpy_of_reaction_pred": 11.89059506871854, - "enthalpy_of_reaction_ref": 11.83013115110225, - "enthalpy_of_reaction_abs_error": 0.06046391761628911 - }, - "009585": { - "activation_energy_pred": 144.53378627094207, - "activation_energy_ref": 150.61557968286797, - "activation_energy_abs_error": 6.081793411925901, - "enthalpy_of_reaction_pred": 134.4447965156869, - "enthalpy_of_reaction_ref": 139.29749197675847, - "enthalpy_of_reaction_abs_error": 4.852695461071562 - }, - "008457": { - "activation_energy_pred": 88.2561402922729, - "activation_energy_ref": 93.21983091445873, - "activation_energy_abs_error": 4.963690622185823, - "enthalpy_of_reaction_pred": 63.95698862723657, - "enthalpy_of_reaction_ref": 62.367698731977725, - "enthalpy_of_reaction_abs_error": 1.589289895258844 - }, - "007847": { - "activation_energy_pred": 99.5612136341224, - "activation_energy_ref": 102.14380107630859, - "activation_energy_abs_error": 2.5825874421861954, - "enthalpy_of_reaction_pred": 67.78539991826983, - "enthalpy_of_reaction_ref": 68.75915206945501, - "enthalpy_of_reaction_abs_error": 0.973752151185181 - }, - "008033": { - "activation_energy_pred": 52.584355086117284, - "activation_energy_ref": 55.078689761227, - "activation_energy_abs_error": 2.4943346751097124, - "enthalpy_of_reaction_pred": 33.71253942779731, - "enthalpy_of_reaction_ref": 29.735707966901828, - "enthalpy_of_reaction_abs_error": 3.9768314608954825 - }, - "011922": { - "activation_energy_pred": 121.28181769434013, - "activation_energy_ref": 123.95000676054042, - "activation_energy_abs_error": 2.6681890662002843, - "enthalpy_of_reaction_pred": 33.62245916214306, - "enthalpy_of_reaction_ref": 32.684669179521734, - "enthalpy_of_reaction_abs_error": 0.9377899826213252 - }, - "002509": { - "activation_energy_pred": 91.84809088596376, - "activation_energy_ref": 94.84171537336078, - "activation_energy_abs_error": 2.993624487397028, - "enthalpy_of_reaction_pred": -17.520611673244275, - "enthalpy_of_reaction_ref": -16.037703381007304, - "enthalpy_of_reaction_abs_error": 1.4829082922369707 - }, - "006995": { - "activation_energy_pred": 106.94779541925527, - "activation_energy_ref": 106.81422226925497, - "activation_energy_abs_error": 0.13357315000030212, - "enthalpy_of_reaction_pred": 96.02556320649455, - "enthalpy_of_reaction_ref": 91.72814268121147, - "enthalpy_of_reaction_abs_error": 4.297420525283087 - }, - "007249": { - "activation_energy_pred": 80.50923744449392, - "activation_energy_ref": 75.56606673874194, - "activation_energy_abs_error": 4.943170705751982, - "enthalpy_of_reaction_pred": 4.301332685863599, - "enthalpy_of_reaction_ref": 0.8784965397790074, - "enthalpy_of_reaction_abs_error": 3.4228361460845917 - }, - "008201": { - "activation_energy_pred": 62.29050371228368, - "activation_energy_ref": 56.08660705052898, - "activation_energy_abs_error": 6.203896661754698, - "enthalpy_of_reaction_pred": -31.235332121810643, - "enthalpy_of_reaction_ref": -32.66696757718455, - "enthalpy_of_reaction_abs_error": 1.4316354553739075 - }, - "001982": { - "activation_energy_pred": 69.54196509890608, - "activation_energy_ref": 68.62312684577773, - "activation_energy_abs_error": 0.9188382531283423, - "enthalpy_of_reaction_pred": 53.54145790889743, - "enthalpy_of_reaction_ref": 40.88238318328513, - "enthalpy_of_reaction_abs_error": 12.6590747256123 - }, - "000850": { - "activation_energy_pred": 93.43575556844007, - "activation_energy_ref": 98.11017038743012, - "activation_energy_abs_error": 4.674414818990044, - "enthalpy_of_reaction_pred": 21.427843196783215, - "enthalpy_of_reaction_ref": 23.48334561334923, - "enthalpy_of_reaction_abs_error": 2.0555024165660143 - }, - "006506": { - "activation_energy_pred": 74.87922083996818, - "activation_energy_ref": 67.87851001211675, - "activation_energy_abs_error": 7.000710827851435, - "enthalpy_of_reaction_pred": 33.96026015840471, - "enthalpy_of_reaction_ref": 28.413269825774478, - "enthalpy_of_reaction_abs_error": 5.54699033263023 - }, - "010463": { - "activation_energy_pred": 112.17245082822046, - "activation_energy_ref": 112.84929146588547, - "activation_energy_abs_error": 0.6768406376650091, - "enthalpy_of_reaction_pred": 20.89862163591897, - "enthalpy_of_reaction_ref": 20.070558342675213, - "enthalpy_of_reaction_abs_error": 0.8280632932437584 - }, - "003848": { - "activation_energy_pred": 71.96287223882973, - "activation_energy_ref": 75.12844139657682, - "activation_energy_abs_error": 3.165569157747086, - "enthalpy_of_reaction_pred": 29.80530790425837, - "enthalpy_of_reaction_ref": 30.81189884923515, - "enthalpy_of_reaction_abs_error": 1.0065909449767787 - }, - "003074": { - "activation_energy_pred": 106.33975362597266, - "activation_energy_ref": 110.62259601603728, - "activation_energy_abs_error": 4.282842390064616, - "enthalpy_of_reaction_pred": 57.96665096003562, - "enthalpy_of_reaction_ref": 55.973251044983044, - "enthalpy_of_reaction_abs_error": 1.9933999150525779 - }, - "001723": { - "activation_energy_pred": 86.40949484601151, - "activation_energy_ref": 87.70621391406166, - "activation_energy_abs_error": 1.2967190680501517, - "enthalpy_of_reaction_pred": 69.60952529814676, - "enthalpy_of_reaction_ref": 69.54619914689101, - "enthalpy_of_reaction_abs_error": 0.06332615125575103 - }, - "004251": { - "activation_energy_pred": 68.39344171158154, - "activation_energy_ref": 71.44852272508433, - "activation_energy_abs_error": 3.055081013502786, - "enthalpy_of_reaction_pred": 42.0111839028541, - "enthalpy_of_reaction_ref": 41.65820681495825, - "enthalpy_of_reaction_abs_error": 0.3529770878958516 - }, - "005383": { - "activation_energy_pred": 92.87275390798459, - "activation_energy_ref": 94.85182072283351, - "activation_energy_abs_error": 1.9790668148489203, - "enthalpy_of_reaction_pred": 23.150628277740907, - "enthalpy_of_reaction_ref": 20.64187325569219, - "enthalpy_of_reaction_abs_error": 2.5087550220487174 - }, - "001511": { - "activation_energy_pred": 83.53818637770019, - "activation_energy_ref": 85.82956814818317, - "activation_energy_abs_error": 2.2913817704829853, - "enthalpy_of_reaction_pred": 64.83527121751104, - "enthalpy_of_reaction_ref": 64.91244646866107, - "enthalpy_of_reaction_abs_error": 0.0771752511500381 - }, - "004063": { - "activation_energy_pred": 73.392896456382, - "activation_energy_ref": 74.23138381753233, - "activation_energy_abs_error": 0.8384873611503281, - "enthalpy_of_reaction_pred": 67.15483805857366, - "enthalpy_of_reaction_ref": 65.67233462334843, - "enthalpy_of_reaction_abs_error": 1.482503435225226 - }, - "006734": { - "activation_energy_pred": 113.36601434840122, - "activation_energy_ref": 114.67226026160643, - "activation_energy_abs_error": 1.3062459132052027, - "enthalpy_of_reaction_pred": 21.619263761327602, - "enthalpy_of_reaction_ref": 22.52910617282032, - "enthalpy_of_reaction_abs_error": 0.9098424114927184 - }, - "011783": { - "activation_energy_pred": 83.75212700868724, - "activation_energy_ref": 88.10570782874129, - "activation_energy_abs_error": 4.353580820054049, - "enthalpy_of_reaction_pred": 43.26104758903966, - "enthalpy_of_reaction_ref": 47.42624720846652, - "enthalpy_of_reaction_abs_error": 4.165199619426858 - }, - "010651": { - "activation_energy_pred": 129.55794210295426, - "activation_energy_ref": 131.94967225549044, - "activation_energy_abs_error": 2.3917301525361836, - "enthalpy_of_reaction_pred": 24.276631598651875, - "enthalpy_of_reaction_ref": 23.79002203224809, - "enthalpy_of_reaction_abs_error": 0.4866095664037857 - }, - "002394": { - "activation_energy_pred": 81.21861953663756, - "activation_energy_ref": 83.17374973266851, - "activation_energy_abs_error": 1.9551301960309502, - "enthalpy_of_reaction_pred": 54.566120930889156, - "enthalpy_of_reaction_ref": 52.46941924383282, - "enthalpy_of_reaction_abs_error": 2.0967016870563384 - }, - "003246": { - "activation_energy_pred": 122.98208270888426, - "activation_energy_ref": 124.6673570535495, - "activation_energy_abs_error": 1.6852743446652312, - "enthalpy_of_reaction_pred": 70.65670838658116, - "enthalpy_of_reaction_ref": 69.93979497469263, - "enthalpy_of_reaction_abs_error": 0.7169134118885268 - }, - "001175": { - "activation_energy_pred": 77.31138801309862, - "activation_energy_ref": 78.03785087671713, - "activation_energy_abs_error": 0.726462863618508, - "enthalpy_of_reaction_pred": 26.843919170292793, - "enthalpy_of_reaction_ref": 26.75575839233352, - "enthalpy_of_reaction_abs_error": 0.08816077795927413 - }, - "001949": { - "activation_energy_pred": 112.92687305324944, - "activation_energy_ref": 115.71606625968707, - "activation_energy_abs_error": 2.7891932064376306, - "enthalpy_of_reaction_pred": 58.95753388243611, - "enthalpy_of_reaction_ref": 58.34913228606456, - "enthalpy_of_reaction_abs_error": 0.6084015963715501 - }, - "004407": { - "activation_energy_pred": 75.08190143774846, - "activation_energy_ref": 76.66577058850089, - "activation_energy_abs_error": 1.5838691507524345, - "enthalpy_of_reaction_pred": -10.854672013490926, - "enthalpy_of_reaction_ref": -13.298868790880078, - "enthalpy_of_reaction_abs_error": 2.444196777389152 - }, - "010235": { - "activation_energy_pred": 115.37030025958666, - "activation_energy_ref": 116.6366656088212, - "activation_energy_abs_error": 1.2663653492345475, - "enthalpy_of_reaction_pred": 17.678252138139214, - "enthalpy_of_reaction_ref": 18.006862237787573, - "enthalpy_of_reaction_abs_error": 0.3286100996483583 - }, - "007282": { - "activation_energy_pred": 78.05455020489171, - "activation_energy_ref": 80.63110823152238, - "activation_energy_abs_error": 2.5765580266306642, - "enthalpy_of_reaction_pred": 33.50985883001704, - "enthalpy_of_reaction_ref": 35.81242032221053, - "enthalpy_of_reaction_abs_error": 2.3025614921934903 - }, - "006350": { - "activation_energy_pred": 78.03203013850725, - "activation_energy_ref": 78.36141489280271, - "activation_energy_abs_error": 0.3293847542954609, - "enthalpy_of_reaction_pred": 27.56456129567232, - "enthalpy_of_reaction_ref": 27.057601043197792, - "enthalpy_of_reaction_abs_error": 0.5069602524745278 - }, - "003622": { - "activation_energy_pred": 61.54734152049059, - "activation_energy_ref": 62.127396560536, - "activation_energy_abs_error": 0.5800550400454085, - "enthalpy_of_reaction_pred": -9.672368526546052, - "enthalpy_of_reaction_ref": -8.528398620546795, - "enthalpy_of_reaction_abs_error": 1.1439699059992563 - }, - "009318": { - "activation_energy_pred": 83.79716714151436, - "activation_energy_ref": 87.11332503793528, - "activation_energy_abs_error": 3.3161578964209184, - "enthalpy_of_reaction_pred": 52.17899389058584, - "enthalpy_of_reaction_ref": 53.09659724441008, - "enthalpy_of_reaction_abs_error": 0.9176033538242336 - }, - "010007": { - "activation_energy_pred": 49.85942704952322, - "activation_energy_ref": 50.86878225492546, - "activation_energy_abs_error": 1.0093552054022439, - "enthalpy_of_reaction_pred": 16.259487953822827, - "enthalpy_of_reaction_ref": 16.916119662317215, - "enthalpy_of_reaction_abs_error": 0.6566317084943876 - }, - "009916": { - "activation_energy_pred": 100.07917516177986, - "activation_energy_ref": 101.6900715197844, - "activation_energy_abs_error": 1.6108963580045383, - "enthalpy_of_reaction_pred": 24.59191252849996, - "enthalpy_of_reaction_ref": 24.214128248102497, - "enthalpy_of_reaction_abs_error": 0.3777842803974636 - }, - "006162": { - "activation_energy_pred": 93.9086769632122, - "activation_energy_ref": 95.61360715626506, - "activation_energy_abs_error": 1.70493019305286, - "enthalpy_of_reaction_pred": 40.040678091259906, - "enthalpy_of_reaction_ref": 41.92382761227782, - "enthalpy_of_reaction_abs_error": 1.8831495210179128 - }, - "003410": { - "activation_energy_pred": 81.97304176166654, - "activation_energy_ref": 84.60119066172047, - "activation_energy_abs_error": 2.6281489000539295, - "enthalpy_of_reaction_pred": 66.16395513620228, - "enthalpy_of_reaction_ref": 69.18269101672922, - "enthalpy_of_reaction_abs_error": 3.018735880526947 - }, - "001347": { - "activation_energy_pred": 77.23256778068026, - "activation_energy_ref": 78.75512618233915, - "activation_energy_abs_error": 1.5225584016588982, - "enthalpy_of_reaction_pred": 20.763501237437595, - "enthalpy_of_reaction_ref": 20.124099206121173, - "enthalpy_of_reaction_abs_error": 0.6394020313164219 - }, - "000295": { - "activation_energy_pred": 72.70603443062282, - "activation_energy_ref": 75.42625405624858, - "activation_energy_abs_error": 2.7202196256257594, - "enthalpy_of_reaction_pred": 65.5896934425109, - "enthalpy_of_reaction_ref": 68.70453653336153, - "enthalpy_of_reaction_abs_error": 3.114843090850627 - }, - "004635": { - "activation_energy_pred": 100.14673536102055, - "activation_energy_ref": 110.14332544434001, - "activation_energy_abs_error": 9.996590083319461, - "enthalpy_of_reaction_pred": 26.46107804120402, - "enthalpy_of_reaction_ref": 26.51683178427629, - "enthalpy_of_reaction_abs_error": 0.05575374307227321 - }, - "001181": { - "activation_energy_pred": 118.56814969095285, - "activation_energy_ref": 121.48079340328695, - "activation_energy_abs_error": 2.912643712334102, - "enthalpy_of_reaction_pred": 36.122186534514185, - "enthalpy_of_reaction_ref": 37.952605436585145, - "enthalpy_of_reaction_abs_error": 1.83041890207096 - }, - "000053": { - "activation_energy_pred": 58.777373351098504, - "activation_energy_ref": 62.38319620746188, - "activation_energy_abs_error": 3.6058228563633747, - "enthalpy_of_reaction_pred": 21.630523794534383, - "enthalpy_of_reaction_ref": 21.652733125025406, - "enthalpy_of_reaction_abs_error": 0.022209330491023138 - }, - "005521": { - "activation_energy_pred": 85.41861192361102, - "activation_energy_ref": 83.8783613955311, - "activation_energy_abs_error": 1.5402505280799232, - "enthalpy_of_reaction_pred": 68.58486227612593, - "enthalpy_of_reaction_ref": 69.62308555818163, - "enthalpy_of_reaction_abs_error": 1.0382232820556965 - }, - "007276": { - "activation_energy_pred": 98.77301130953128, - "activation_energy_ref": 100.8392029661627, - "activation_energy_abs_error": 2.0661916566314176, - "enthalpy_of_reaction_pred": 23.375828941934742, - "enthalpy_of_reaction_ref": 23.87542067200411, - "enthalpy_of_reaction_abs_error": 0.4995917300693691 - }, - "011313": { - "activation_energy_pred": 84.51780926689389, - "activation_energy_ref": 86.2723807345028, - "activation_energy_abs_error": 1.754571467608912, - "enthalpy_of_reaction_pred": 47.55112024169648, - "enthalpy_of_reaction_ref": 40.08808278685319, - "enthalpy_of_reaction_abs_error": 7.463037454843288 - }, - "002704": { - "activation_energy_pred": 80.13765634858282, - "activation_energy_ref": 82.24486964329844, - "activation_energy_abs_error": 2.1072132947156206, - "enthalpy_of_reaction_pred": 65.37575281155296, - "enthalpy_of_reaction_ref": 66.78091453143861, - "enthalpy_of_reaction_abs_error": 1.4051617198856547 - }, - "007044": { - "activation_energy_pred": 85.28349152510054, - "activation_energy_ref": 85.33397122385213, - "activation_energy_abs_error": 0.05047969875158742, - "enthalpy_of_reaction_pred": 76.70334621981601, - "enthalpy_of_reaction_ref": 76.12978295155335, - "enthalpy_of_reaction_abs_error": 0.5735632682626601 - }, - "008830": { - "activation_energy_pred": 95.66524214381934, - "activation_energy_ref": 97.37869498226792, - "activation_energy_abs_error": 1.7134528384485748, - "enthalpy_of_reaction_pred": 76.74838635267224, - "enthalpy_of_reaction_ref": 77.99254243535688, - "enthalpy_of_reaction_abs_error": 1.2441560826846398 - }, - "011121": { - "activation_energy_pred": 92.64755324379075, - "activation_energy_ref": 92.19654893074767, - "activation_energy_abs_error": 0.45100431304308586, - "enthalpy_of_reaction_pred": 38.73451423901133, - "enthalpy_of_reaction_ref": 47.18768995249411, - "enthalpy_of_reaction_abs_error": 8.453175713482779 - }, - "006196": { - "activation_energy_pred": 77.99825003888691, - "activation_energy_ref": 81.27369742494193, - "activation_energy_abs_error": 3.2754473860550206, - "enthalpy_of_reaction_pred": 47.7875809390971, - "enthalpy_of_reaction_ref": 48.89843545999611, - "enthalpy_of_reaction_abs_error": 1.1108545208990108 - }, - "007878": { - "activation_energy_pred": 113.21963391665486, - "activation_energy_ref": 112.8932762388722, - "activation_energy_abs_error": 0.3263576777826529, - "enthalpy_of_reaction_pred": 38.57687377408729, - "enthalpy_of_reaction_ref": 36.0850094864727, - "enthalpy_of_reaction_abs_error": 2.4918642876145896 - }, - "002536": { - "activation_energy_pred": 86.31941458035726, - "activation_energy_ref": 86.23602252316778, - "activation_energy_abs_error": 0.08339205718948506, - "enthalpy_of_reaction_pred": 15.764046492637135, - "enthalpy_of_reaction_ref": 14.181046928657452, - "enthalpy_of_reaction_abs_error": 1.5829995639796834 - }, - "000261": { - "activation_energy_pred": 75.56608286569826, - "activation_energy_ref": 77.0704912803485, - "activation_energy_abs_error": 1.5044084146502428, - "enthalpy_of_reaction_pred": 56.23260584581294, - "enthalpy_of_reaction_ref": 59.168875492410734, - "enthalpy_of_reaction_abs_error": 2.9362696465977933 - }, - "005713": { - "activation_energy_pred": 100.95745775205432, - "activation_energy_ref": 109.65155325288652, - "activation_energy_abs_error": 8.69409550083219, - "enthalpy_of_reaction_pred": -30.13184886734234, - "enthalpy_of_reaction_ref": -31.04553875286365, - "enthalpy_of_reaction_abs_error": 0.9136898855213076 - }, - "011545": { - "activation_energy_pred": 41.81976333828061, - "activation_energy_ref": 42.41459811042296, - "activation_energy_abs_error": 0.5948347721423488, - "enthalpy_of_reaction_pred": -4.143692220910452, - "enthalpy_of_reaction_ref": -3.965833940252196, - "enthalpy_of_reaction_abs_error": 0.17785828065825626 - }, - "007420": { - "activation_energy_pred": 84.52906930010067, - "activation_energy_ref": 89.17284374966403, - "activation_energy_abs_error": 4.643774449563352, - "enthalpy_of_reaction_pred": -3.0176889000285883, - "enthalpy_of_reaction_ref": -2.786129036132479, - "enthalpy_of_reaction_abs_error": 0.23155986389610916 - }, - "010497": { - "activation_energy_pred": 71.27601021307055, - "activation_energy_ref": 73.80435089758248, - "activation_energy_abs_error": 2.5283406845119316, - "enthalpy_of_reaction_pred": 48.53074313086108, - "enthalpy_of_reaction_ref": 49.68999207136221, - "enthalpy_of_reaction_abs_error": 1.1592489405011293 - }, - "002152": { - "activation_energy_pred": 104.40302791402792, - "activation_energy_ref": 100.42726353104808, - "activation_energy_abs_error": 3.9757643829798326, - "enthalpy_of_reaction_pred": 62.06530304811895, - "enthalpy_of_reaction_ref": 62.32955607204349, - "enthalpy_of_reaction_abs_error": 0.26425302392453887 - }, - "003080": { - "activation_energy_pred": 73.95589811683749, - "activation_energy_ref": 75.84733304099063, - "activation_energy_abs_error": 1.8914349241531454, - "enthalpy_of_reaction_pred": 36.27982699943823, - "enthalpy_of_reaction_ref": 32.74583980484749, - "enthalpy_of_reaction_abs_error": 3.533987194590736 - }, - "008468": { - "activation_energy_pred": 47.69750067338464, - "activation_energy_ref": 48.90761968831066, - "activation_energy_abs_error": 1.210119014926022, - "enthalpy_of_reaction_pred": 14.255202042608289, - "enthalpy_of_reaction_ref": 14.802031034429092, - "enthalpy_of_reaction_abs_error": 0.5468289918208029 - }, - "000605": { - "activation_energy_pred": 92.03951145053725, - "activation_energy_ref": 94.60080596097396, - "activation_energy_abs_error": 2.56129451043671, - "enthalpy_of_reaction_pred": -12.84769789146958, - "enthalpy_of_reaction_ref": -11.588797981559765, - "enthalpy_of_reaction_abs_error": 1.2588999099098146 - }, - "005377": { - "activation_energy_pred": 89.57356417772826, - "activation_energy_ref": 92.37963372375816, - "activation_energy_abs_error": 2.806069546029903, - "enthalpy_of_reaction_pred": 60.33125793389627, - "enthalpy_of_reaction_ref": 49.52979788184166, - "enthalpy_of_reaction_abs_error": 10.801460052054608 - }, - "000437": { - "activation_energy_pred": 77.08618734893389, - "activation_energy_ref": 76.06251713869278, - "activation_energy_abs_error": 1.0236702102411073, - "enthalpy_of_reaction_pred": 9.323307497048518, - "enthalpy_of_reaction_ref": 7.782299107610015, - "enthalpy_of_reaction_abs_error": 1.5410083894385025 - }, - "005979": { - "activation_energy_pred": 84.79931009712163, - "activation_energy_ref": 85.75510856695473, - "activation_energy_abs_error": 0.9557984698330984, - "enthalpy_of_reaction_pred": 80.98215883926605, - "enthalpy_of_reaction_ref": 78.45046475896379, - "enthalpy_of_reaction_abs_error": 2.531694080302259 - }, - "004097": { - "activation_energy_pred": 57.775230395491235, - "activation_energy_ref": 62.54023804044118, - "activation_energy_abs_error": 4.7650076449499466, - "enthalpy_of_reaction_pred": 55.43314348801505, - "enthalpy_of_reaction_ref": 56.438754059316125, - "enthalpy_of_reaction_abs_error": 1.0056105713010766 - }, - "005145": { - "activation_energy_pred": 67.07601782612619, - "activation_energy_ref": 71.89464623949607, - "activation_energy_abs_error": 4.818628413369879, - "enthalpy_of_reaction_pred": 5.4048159403319005, - "enthalpy_of_reaction_ref": 9.156816705333767, - "enthalpy_of_reaction_abs_error": 3.752000765001867 - }, - "011777": { - "activation_energy_pred": 86.81485604151385, - "activation_energy_ref": 90.04468944229302, - "activation_energy_abs_error": 3.229833400779171, - "enthalpy_of_reaction_pred": 42.69804592858418, - "enthalpy_of_reaction_ref": 44.27403279815917, - "enthalpy_of_reaction_abs_error": 1.5759868695749901 - }, - "007612": { - "activation_energy_pred": 84.90065039598267, - "activation_energy_ref": 90.20814272758435, - "activation_energy_abs_error": 5.307492331601679, - "enthalpy_of_reaction_pred": 39.410116231563734, - "enthalpy_of_reaction_ref": 45.951454416208435, - "enthalpy_of_reaction_abs_error": 6.541338184644701 - }, - "002360": { - "activation_energy_pred": 76.02774422729271, - "activation_energy_ref": 77.73268342972733, - "activation_energy_abs_error": 1.7049392024346162, - "enthalpy_of_reaction_pred": 47.47230000921991, - "enthalpy_of_reaction_ref": 49.65660624674638, - "enthalpy_of_reaction_abs_error": 2.184306237526471 - }, - "009788": { - "activation_energy_pred": 67.53767918769154, - "activation_energy_ref": 68.04048174759373, - "activation_energy_abs_error": 0.502802559902193, - "enthalpy_of_reaction_pred": 30.717370594182285, - "enthalpy_of_reaction_ref": 30.084149846137734, - "enthalpy_of_reaction_abs_error": 0.6332207480445504 - }, - "008206": { - "activation_energy_pred": 75.50978269966436, - "activation_energy_ref": 73.7718039903848, - "activation_energy_abs_error": 1.7379787092795596, - "enthalpy_of_reaction_pred": 70.35268748993985, - "enthalpy_of_reaction_ref": 67.72448580933269, - "enthalpy_of_reaction_abs_error": 2.6282016806071624 - }, - "005519": { - "activation_energy_pred": 93.176774804655, - "activation_energy_ref": 94.2108079585596, - "activation_energy_abs_error": 1.034033153904602, - "enthalpy_of_reaction_pred": 60.72535909625003, - "enthalpy_of_reaction_ref": 57.896324289933546, - "enthalpy_of_reaction_abs_error": 2.8290348063164856 - }, - "001985": { - "activation_energy_pred": 91.46524975684588, - "activation_energy_ref": 94.30223439136171, - "activation_energy_abs_error": 2.8369846345158294, - "enthalpy_of_reaction_pred": 80.83577840754879, - "enthalpy_of_reaction_ref": 84.22690311152837, - "enthalpy_of_reaction_abs_error": 3.3911247039795853 - }, - "000857": { - "activation_energy_pred": 79.78859531911439, - "activation_energy_ref": 82.08507856589858, - "activation_energy_abs_error": 2.2964832467841916, - "enthalpy_of_reaction_pred": 66.52427619887749, - "enthalpy_of_reaction_ref": 56.539892455824884, - "enthalpy_of_reaction_abs_error": 9.984383743052604 - }, - "000259": { - "activation_energy_pred": 81.10601920456975, - "activation_energy_ref": 82.79424086451763, - "activation_energy_abs_error": 1.6882216599478852, - "enthalpy_of_reaction_pred": 70.2626072242856, - "enthalpy_of_reaction_ref": 70.67733801979921, - "enthalpy_of_reaction_abs_error": 0.4147307955136057 - }, - "008808": { - "activation_energy_pred": 93.93119702962576, - "activation_energy_ref": 95.78530691977357, - "activation_energy_abs_error": 1.8541098901478108, - "enthalpy_of_reaction_pred": -14.593003038869938, - "enthalpy_of_reaction_ref": -16.47173485107487, - "enthalpy_of_reaction_abs_error": 1.8787318122049328 - }, - "011119": { - "activation_energy_pred": 49.814386916696094, - "activation_energy_ref": 53.92150673613651, - "activation_energy_abs_error": 4.107119819440413, - "enthalpy_of_reaction_pred": -18.263773865037365, - "enthalpy_of_reaction_ref": -14.548089066520333, - "enthalpy_of_reaction_abs_error": 3.7156847985170316 - }, - "008034": { - "activation_energy_pred": 84.99073066169512, - "activation_energy_ref": 86.88181389734382, - "activation_energy_abs_error": 1.8910832356486935, - "enthalpy_of_reaction_pred": 71.4336506780237, - "enthalpy_of_reaction_ref": 72.36905511893565, - "enthalpy_of_reaction_abs_error": 0.9354044409119524 - }, - "007840": { - "activation_energy_pred": 116.83410457678838, - "activation_energy_ref": 118.32455835168366, - "activation_energy_abs_error": 1.4904537748952862, - "enthalpy_of_reaction_pred": 30.85249099272187, - "enthalpy_of_reaction_ref": 30.83771138775046, - "enthalpy_of_reaction_abs_error": 0.014779604971408844 - }, - "006992": { - "activation_energy_pred": 97.33172705877223, - "activation_energy_ref": 97.90215715399245, - "activation_energy_abs_error": 0.5704300952202175, - "enthalpy_of_reaction_pred": 95.91296287442674, - "enthalpy_of_reaction_ref": 55.92801395137212, - "enthalpy_of_reaction_abs_error": 39.98494892305462 - }, - "011925": { - "activation_energy_pred": 97.89472871922771, - "activation_energy_ref": 102.25362276038504, - "activation_energy_abs_error": 4.358894041157328, - "enthalpy_of_reaction_pred": -8.445024906744948, - "enthalpy_of_reaction_ref": -6.623538774700137, - "enthalpy_of_reaction_abs_error": 1.8214861320448108 - }, - "002956": { - "activation_energy_pred": 84.83309019674198, - "activation_energy_ref": 88.81651715142652, - "activation_energy_abs_error": 3.983426954684546, - "enthalpy_of_reaction_pred": 42.09000413530157, - "enthalpy_of_reaction_ref": 42.486588504660176, - "enthalpy_of_reaction_abs_error": 0.39658436935860664 - }, - "003884": { - "activation_energy_pred": 46.976858548034215, - "activation_energy_ref": 48.05000139202457, - "activation_energy_abs_error": 1.0731428439903539, - "enthalpy_of_reaction_pred": 10.989792412001407, - "enthalpy_of_reaction_ref": 12.73155337217031, - "enthalpy_of_reaction_abs_error": 1.7417609601689037 - }, - "007418": { - "activation_energy_pred": 117.87002763198689, - "activation_energy_ref": 120.06641860154923, - "activation_energy_abs_error": 2.1963909695623443, - "enthalpy_of_reaction_pred": 29.39994670872693, - "enthalpy_of_reaction_ref": 31.119078907271614, - "enthalpy_of_reaction_abs_error": 1.7191321985446848 - }, - "009582": { - "activation_energy_pred": 118.61318982377998, - "activation_energy_ref": 123.62983317809994, - "activation_energy_abs_error": 5.016643354319967, - "enthalpy_of_reaction_pred": 39.286255866260035, - "enthalpy_of_reaction_ref": 43.81099294664455, - "enthalpy_of_reaction_abs_error": 4.5247370803845115 - }, - "008450": { - "activation_energy_pred": 92.96283417366794, - "activation_energy_ref": 91.15333316809847, - "activation_energy_abs_error": 1.809501005569473, - "enthalpy_of_reaction_pred": 75.4872626332508, - "enthalpy_of_reaction_ref": 68.07617279092665, - "enthalpy_of_reaction_abs_error": 7.411089842324145 - }, - "002358": { - "activation_energy_pred": 83.43684607883915, - "activation_energy_ref": 86.47972617237247, - "activation_energy_abs_error": 3.042880093533313, - "enthalpy_of_reaction_pred": 42.76560612785397, - "enthalpy_of_reaction_ref": 44.01983323751483, - "enthalpy_of_reaction_abs_error": 1.2542271096608602 - }, - "008662": { - "activation_energy_pred": 144.80402706796303, - "activation_energy_ref": 150.0254695439944, - "activation_energy_abs_error": 5.2214424760313705, - "enthalpy_of_reaction_pred": 92.48991277886671, - "enthalpy_of_reaction_ref": 91.93784410334774, - "enthalpy_of_reaction_abs_error": 0.5520686755189672 - }, - "004893": { - "activation_energy_pred": 71.58003110974096, - "activation_energy_ref": 73.55015077223652, - "activation_energy_abs_error": 1.9701196624955628, - "enthalpy_of_reaction_pred": 14.232681976194726, - "enthalpy_of_reaction_ref": 15.150276126718381, - "enthalpy_of_reaction_abs_error": 0.9175941505236551 - }, - "005941": { - "activation_energy_pred": 76.05026429370628, - "activation_energy_ref": 80.05443846658454, - "activation_energy_abs_error": 4.004174172878265, - "enthalpy_of_reaction_pred": 44.56721144128824, - "enthalpy_of_reaction_ref": 43.185244161548326, - "enthalpy_of_reaction_abs_error": 1.3819672797399107 - }, - "004269": { - "activation_energy_pred": 92.10707164974883, - "activation_energy_ref": 104.89484549430199, - "activation_energy_abs_error": 12.787773844553158, - "enthalpy_of_reaction_pred": 42.48410529762623, - "enthalpy_of_reaction_ref": 37.82774253925891, - "enthalpy_of_reaction_abs_error": 4.656362758367322 - }, - "011589": { - "activation_energy_pred": 83.36928587956936, - "activation_energy_ref": 74.7039177614788, - "activation_energy_abs_error": 8.665368118090555, - "enthalpy_of_reaction_pred": 106.02447269609547, - "enthalpy_of_reaction_ref": 45.80566753001767, - "enthalpy_of_reaction_abs_error": 60.2188051660778 - }, - "003870": { - "activation_energy_pred": 71.83901187352603, - "activation_energy_ref": 73.38144717810792, - "activation_energy_abs_error": 1.5424353045818862, - "enthalpy_of_reaction_pred": 32.518975907645654, - "enthalpy_of_reaction_ref": 30.792224608099787, - "enthalpy_of_reaction_abs_error": 1.7267512995458674 - }, - "009576": { - "activation_energy_pred": 83.29046564709279, - "activation_energy_ref": 85.25093942429521, - "activation_energy_abs_error": 1.9604737772024237, - "enthalpy_of_reaction_pred": 63.90068846117356, - "enthalpy_of_reaction_ref": 65.7182957373152, - "enthalpy_of_reaction_abs_error": 1.8176072761416435 - }, - "010669": { - "activation_energy_pred": 79.4733143892372, - "activation_energy_ref": 92.08648051004275, - "activation_energy_abs_error": 12.613166120805545, - "enthalpy_of_reaction_pred": 16.799969547835644, - "enthalpy_of_reaction_ref": 16.67357301505399, - "enthalpy_of_reaction_abs_error": 0.12639653278165497 - }, - "009744": { - "activation_energy_pred": 102.29740170392324, - "activation_energy_ref": 101.46912989736302, - "activation_energy_abs_error": 0.8282718065602239, - "enthalpy_of_reaction_pred": 48.66586352937156, - "enthalpy_of_reaction_ref": 42.840214302181266, - "enthalpy_of_reaction_abs_error": 5.825649227190297 - }, - "008696": { - "activation_energy_pred": 86.2293343146739, - "activation_energy_ref": 87.08054388145683, - "activation_energy_abs_error": 0.8512095667829271, - "enthalpy_of_reaction_pred": 92.01699138409458, - "enthalpy_of_reaction_ref": 41.43567094198079, - "enthalpy_of_reaction_abs_error": 50.58132044211379 - }, - "004867": { - "activation_energy_pred": 61.86262245036778, - "activation_energy_ref": 63.63206903106766, - "activation_energy_abs_error": 1.7694465806998778, - "enthalpy_of_reaction_pred": 0.38284112911787815, - "enthalpy_of_reaction_ref": 0.07765247477800585, - "enthalpy_of_reaction_abs_error": 0.3051886543398723 - }, - "001529": { - "activation_energy_pred": 84.08992800494889, - "activation_energy_ref": 86.38219300590572, - "activation_energy_abs_error": 2.2922650009568315, - "enthalpy_of_reaction_pred": 45.141473134979606, - "enthalpy_of_reaction_ref": 46.41118986567017, - "enthalpy_of_reaction_abs_error": 1.2697167306905612 - }, - "005189": { - "activation_energy_pred": 99.27971280389465, - "activation_energy_ref": 103.2958125450532, - "activation_energy_abs_error": 4.016099741158541, - "enthalpy_of_reaction_pred": 58.04547119248309, - "enthalpy_of_reaction_ref": 59.587242569512455, - "enthalpy_of_reaction_abs_error": 1.541771377029363 - }, - "006368": { - "activation_energy_pred": 112.8930929536291, - "activation_energy_ref": 112.43396159721306, - "activation_energy_abs_error": 0.4591313564160373, - "enthalpy_of_reaction_pred": 69.82346592913382, - "enthalpy_of_reaction_ref": 70.89038827156764, - "enthalpy_of_reaction_abs_error": 1.066922342433827 - }, - "009320": { - "activation_energy_pred": 102.87166339758551, - "activation_energy_ref": 107.45819254827802, - "activation_energy_abs_error": 4.586529150692513, - "enthalpy_of_reaction_pred": 0.968362855957821, - "enthalpy_of_reaction_ref": 2.404413531010505, - "enthalpy_of_reaction_abs_error": 1.4360506750526838 - }, - "001971": { - "activation_energy_pred": 106.9928355520824, - "activation_energy_ref": 110.46695057980833, - "activation_energy_abs_error": 3.4741150277259294, - "enthalpy_of_reaction_pred": 56.16504564657225, - "enthalpy_of_reaction_ref": 58.579750794451684, - "enthalpy_of_reaction_abs_error": 2.414705147879431 - }, - "007088": { - "activation_energy_pred": 89.38214361318387, - "activation_energy_ref": 93.13890553862439, - "activation_energy_abs_error": 3.7567619254405145, - "enthalpy_of_reaction_pred": 37.96883198080468, - "enthalpy_of_reaction_ref": 36.882206152775325, - "enthalpy_of_reaction_abs_error": 1.086625828029355 - }, - "010803": { - "activation_energy_pred": 112.57781202378101, - "activation_energy_ref": 113.5873583558714, - "activation_energy_abs_error": 1.0095463320903946, - "enthalpy_of_reaction_pred": 45.17525323459995, - "enthalpy_of_reaction_ref": 44.05857228246168, - "enthalpy_of_reaction_abs_error": 1.1166809521382675 - }, - "003428": { - "activation_energy_pred": 46.188656223384896, - "activation_energy_ref": 48.12929116442683, - "activation_energy_abs_error": 1.9406349410419352, - "enthalpy_of_reaction_pred": 17.205330743367085, - "enthalpy_of_reaction_ref": 21.236374078085646, - "enthalpy_of_reaction_abs_error": 4.031043334718561 - }, - "006966": { - "activation_energy_pred": 93.16551477139001, - "activation_energy_ref": 98.64628898559022, - "activation_energy_abs_error": 5.48077421420021, - "enthalpy_of_reaction_pred": 70.60040822051815, - "enthalpy_of_reaction_ref": 69.63311968525522, - "enthalpy_of_reaction_abs_error": 0.9672885352629237 - }, - "009112": { - "activation_energy_pred": 88.63898142139078, - "activation_energy_ref": 95.3585906411463, - "activation_energy_abs_error": 6.719609219755512, - "enthalpy_of_reaction_pred": 79.11299332656199, - "enthalpy_of_reaction_ref": 84.31657107450883, - "enthalpy_of_reaction_abs_error": 5.203577747946838 - }, - "000430": { - "activation_energy_pred": 88.59394128856366, - "activation_energy_ref": 89.43450991969439, - "activation_energy_abs_error": 0.8405686311307363, - "enthalpy_of_reaction_pred": 79.52961455530021, - "enthalpy_of_reaction_ref": 77.16768345813034, - "enthalpy_of_reaction_abs_error": 2.3619310971698724 - }, - "004090": { - "activation_energy_pred": 85.73389285345911, - "activation_energy_ref": 93.83162313629873, - "activation_energy_abs_error": 8.09773028283962, - "enthalpy_of_reaction_pred": -27.857322159135947, - "enthalpy_of_reaction_ref": -28.57274037139723, - "enthalpy_of_reaction_abs_error": 0.7154182122612838 - }, - "005142": { - "activation_energy_pred": 53.82295873912517, - "activation_energy_ref": 50.431610413827, - "activation_energy_abs_error": 3.3913483252981678, - "enthalpy_of_reaction_pred": 38.68947410621331, - "enthalpy_of_reaction_ref": 36.07366681389976, - "enthalpy_of_reaction_abs_error": 2.615807292313548 - }, - "011770": { - "activation_energy_pred": 62.1553833137732, - "activation_energy_ref": 65.9749907774385, - "activation_energy_abs_error": 3.8196074636653066, - "enthalpy_of_reaction_pred": 40.31091888828087, - "enthalpy_of_reaction_ref": 41.81232884651399, - "enthalpy_of_reaction_abs_error": 1.5014099582331255 - }, - "007615": { - "activation_energy_pred": 74.67654024221702, - "activation_energy_ref": 79.52736704875133, - "activation_energy_abs_error": 4.8508268065343145, - "enthalpy_of_reaction_pred": 60.60149873094633, - "enthalpy_of_reaction_ref": 63.51711180966231, - "enthalpy_of_reaction_abs_error": 2.915613078715978 - }, - "002367": { - "activation_energy_pred": 81.45508023403818, - "activation_energy_ref": 82.68402962261462, - "activation_energy_abs_error": 1.2289493885764387, - "enthalpy_of_reaction_pred": 66.68191666380153, - "enthalpy_of_reaction_ref": 66.7521558360313, - "enthalpy_of_reaction_abs_error": 0.07023917222977616 - }, - "011542": { - "activation_energy_pred": 74.54141984370654, - "activation_energy_ref": 78.21259826541063, - "activation_energy_abs_error": 3.6711784217040986, - "enthalpy_of_reaction_pred": -5.832697202276904, - "enthalpy_of_reaction_ref": -4.386925537924981, - "enthalpy_of_reaction_abs_error": 1.4457716643519234 - }, - "002969": { - "activation_energy_pred": 93.33441526954994, - "activation_energy_ref": 97.02503661694936, - "activation_energy_abs_error": 3.6906213473994285, - "enthalpy_of_reaction_pred": 18.815515492286067, - "enthalpy_of_reaction_ref": 20.503199816594133, - "enthalpy_of_reaction_abs_error": 1.6876843243080657 - }, - "010490": { - "activation_energy_pred": 75.03686130489223, - "activation_energy_ref": 77.00262776471209, - "activation_energy_abs_error": 1.9657664598198608, - "enthalpy_of_reaction_pred": 8.152264043339528, - "enthalpy_of_reaction_ref": 7.917176742048468, - "enthalpy_of_reaction_abs_error": 0.2350873012910597 - }, - "007427": { - "activation_energy_pred": 148.5085779937508, - "activation_energy_ref": 163.07814435166074, - "activation_energy_abs_error": 14.569566357909935, - "enthalpy_of_reaction_pred": 41.07660114651662, - "enthalpy_of_reaction_ref": 42.60594500656589, - "enthalpy_of_reaction_abs_error": 1.5293438600492664 - }, - "002155": { - "activation_energy_pred": 89.47222387886723, - "activation_energy_ref": 88.50599930787575, - "activation_energy_abs_error": 0.9662245709914714, - "enthalpy_of_reaction_pred": 5.720096870179987, - "enthalpy_of_reaction_ref": 6.9652090738818515, - "enthalpy_of_reaction_abs_error": 1.245112203701865 - }, - "003087": { - "activation_energy_pred": 85.82397311914247, - "activation_energy_ref": 86.27539108556812, - "activation_energy_abs_error": 0.4514179664256517, - "enthalpy_of_reaction_pred": 57.62884996374487, - "enthalpy_of_reaction_ref": 56.272174647427164, - "enthalpy_of_reaction_abs_error": 1.3566753163177054 - }, - "000602": { - "activation_energy_pred": 36.87660875954316, - "activation_energy_ref": 37.75870463970932, - "activation_energy_abs_error": 0.8820958801661618, - "enthalpy_of_reaction_pred": 30.942571258405223, - "enthalpy_of_reaction_ref": 29.463938518223586, - "enthalpy_of_reaction_abs_error": 1.478632740181638 - }, - "005370": { - "activation_energy_pred": 86.18429418181768, - "activation_energy_ref": 87.02434570377227, - "activation_energy_abs_error": 0.8400515219545923, - "enthalpy_of_reaction_pred": 4.019831855606753, - "enthalpy_of_reaction_ref": 3.2137799273768906, - "enthalpy_of_reaction_abs_error": 0.8060519282298628 - }, - "008837": { - "activation_energy_pred": 100.95745775205432, - "activation_energy_ref": 103.93756187992403, - "activation_energy_abs_error": 2.9801041278697085, - "enthalpy_of_reaction_pred": 40.51359948606114, - "enthalpy_of_reaction_ref": 37.52430425732746, - "enthalpy_of_reaction_abs_error": 2.989295228733681 - }, - "007043": { - "activation_energy_pred": 92.08455158333527, - "activation_energy_ref": 91.9139282121323, - "activation_energy_abs_error": 0.17062337120296434, - "enthalpy_of_reaction_pred": 83.32424574671313, - "enthalpy_of_reaction_ref": 81.02869288585498, - "enthalpy_of_reaction_abs_error": 2.2955528608581517 - }, - "006191": { - "activation_energy_pred": 80.74569814186543, - "activation_energy_ref": 80.60150264934055, - "activation_energy_abs_error": 0.1441954925248865, - "enthalpy_of_reaction_pred": -0.2252006641938351, - "enthalpy_of_reaction_ref": -4.431123789632693, - "enthalpy_of_reaction_abs_error": 4.205923125438858 - }, - "011126": { - "activation_energy_pred": 85.23845139227342, - "activation_energy_ref": 87.12800480576698, - "activation_energy_abs_error": 1.8895534134935588, - "enthalpy_of_reaction_pred": 77.5703687769128, - "enthalpy_of_reaction_ref": 80.77894657160505, - "enthalpy_of_reaction_abs_error": 3.2085777946922462 - }, - "002531": { - "activation_energy_pred": 95.15854064939776, - "activation_energy_ref": 96.4218329914147, - "activation_energy_abs_error": 1.263292342016939, - "enthalpy_of_reaction_pred": 22.047145023243502, - "enthalpy_of_reaction_ref": 21.095726180501515, - "enthalpy_of_reaction_abs_error": 0.9514188427419867 - }, - "000266": { - "activation_energy_pred": 92.48991277889581, - "activation_energy_ref": 93.80806605500402, - "activation_energy_abs_error": 1.3181532761082053, - "enthalpy_of_reaction_pred": 75.88136379557545, - "enthalpy_of_reaction_ref": 77.60812744731084, - "enthalpy_of_reaction_abs_error": 1.7267636517353822 - }, - "005714": { - "activation_energy_pred": 76.36554522355436, - "activation_energy_ref": 73.5000282038236, - "activation_energy_abs_error": 2.86551701973076, - "enthalpy_of_reaction_pred": 80.6443578429753, - "enthalpy_of_reaction_ref": 70.97514471813338, - "enthalpy_of_reaction_abs_error": 9.669213124841917 - }, - "001186": { - "activation_energy_pred": 102.54512243453064, - "activation_energy_ref": 104.82951021427289, - "activation_energy_abs_error": 2.2843877797422465, - "enthalpy_of_reaction_pred": 1.9254656787379645, - "enthalpy_of_reaction_ref": 2.435856398107717, - "enthalpy_of_reaction_abs_error": 0.5103907193697523 - }, - "000054": { - "activation_energy_pred": 98.48025044606766, - "activation_energy_ref": 98.83924418847892, - "activation_energy_abs_error": 0.3589937424112577, - "enthalpy_of_reaction_pred": 40.01815802484634, - "enthalpy_of_reaction_ref": 35.860871142707765, - "enthalpy_of_reaction_abs_error": 4.157286882138578 - }, - "005526": { - "activation_energy_pred": 58.01169109286275, - "activation_energy_ref": 60.95852792885853, - "activation_energy_abs_error": 2.946836835995782, - "enthalpy_of_reaction_pred": 35.10878354572924, - "enthalpy_of_reaction_ref": 34.26097856822889, - "enthalpy_of_reaction_abs_error": 0.8478049775003456 - }, - "000868": { - "activation_energy_pred": 93.1092146053561, - "activation_energy_ref": 93.8659804710478, - "activation_energy_abs_error": 0.7567658656917047, - "enthalpy_of_reaction_pred": 2.161926376109477, - "enthalpy_of_reaction_ref": 0.6824799692840315, - "enthalpy_of_reaction_abs_error": 1.4794464068254456 - }, - "007271": { - "activation_energy_pred": 100.84485741998651, - "activation_energy_ref": 102.87279116758145, - "activation_energy_abs_error": 2.0279337475949433, - "enthalpy_of_reaction_pred": 48.91358425997896, - "enthalpy_of_reaction_ref": 50.33797069248976, - "enthalpy_of_reaction_abs_error": 1.4243864325108007 - }, - "011314": { - "activation_energy_pred": 93.31189520313637, - "activation_energy_ref": 95.34307804275886, - "activation_energy_abs_error": 2.0311828396224882, - "enthalpy_of_reaction_pred": 39.90555769277853, - "enthalpy_of_reaction_ref": 42.64451562799513, - "enthalpy_of_reaction_abs_error": 2.738957935216604 - }, - "008239": { - "activation_energy_pred": 86.92745637361077, - "activation_energy_ref": 86.43806249409681, - "activation_energy_abs_error": 0.48939387951395474, - "enthalpy_of_reaction_pred": 16.14688762172591, - "enthalpy_of_reaction_ref": 14.231170877552358, - "enthalpy_of_reaction_abs_error": 1.915716744173551 - }, - "002703": { - "activation_energy_pred": 84.60788953257725, - "activation_energy_ref": 86.40409628604539, - "activation_energy_abs_error": 1.796206753468141, - "enthalpy_of_reaction_pred": 78.4936915000726, - "enthalpy_of_reaction_ref": 80.25750190552208, - "enthalpy_of_reaction_abs_error": 1.763810405449476 - }, - "010000": { - "activation_energy_pred": 61.840102383925114, - "activation_energy_ref": 60.35961238920572, - "activation_energy_abs_error": 1.4804899947193917, - "enthalpy_of_reaction_pred": 31.595653184485855, - "enthalpy_of_reaction_ref": 33.2215299331001, - "enthalpy_of_reaction_abs_error": 1.625876748614246 - }, - "006165": { - "activation_energy_pred": 131.29198721714783, - "activation_energy_ref": 134.63592349883402, - "activation_energy_abs_error": 3.343936281686183, - "enthalpy_of_reaction_pred": 87.83951906356378, - "enthalpy_of_reaction_ref": 86.18024634558242, - "enthalpy_of_reaction_abs_error": 1.6592727179813664 - }, - "009911": { - "activation_energy_pred": 53.327517277910374, - "activation_energy_ref": 59.578207437472884, - "activation_energy_abs_error": 6.2506901595625095, - "enthalpy_of_reaction_pred": 16.169407688139472, - "enthalpy_of_reaction_ref": 16.522814936179202, - "enthalpy_of_reaction_abs_error": 0.3534072480397299 - }, - "003417": { - "activation_energy_pred": 124.3107666275755, - "activation_energy_ref": 167.57418882587808, - "activation_energy_abs_error": 43.26342219830258, - "enthalpy_of_reaction_pred": 47.843881105131004, - "enthalpy_of_reaction_ref": 46.70603296242189, - "enthalpy_of_reaction_abs_error": 1.1378481427091174 - }, - "006959": { - "activation_energy_pred": 71.72641154142912, - "activation_energy_ref": 74.25954022930819, - "activation_energy_abs_error": 2.5331286878790706, - "enthalpy_of_reaction_pred": -8.512585106043844, - "enthalpy_of_reaction_ref": -7.5703860911598895, - "enthalpy_of_reaction_abs_error": 0.9421990148839541 - }, - "001340": { - "activation_energy_pred": 91.56659005573601, - "activation_energy_ref": 95.0678316896956, - "activation_energy_abs_error": 3.50124163395958, - "enthalpy_of_reaction_pred": 17.64447203851887, - "enthalpy_of_reaction_ref": 21.693134003231535, - "enthalpy_of_reaction_abs_error": 4.0486619647126645 - }, - "000292": { - "activation_energy_pred": 66.10765497013927, - "activation_energy_ref": 71.42414730868768, - "activation_energy_abs_error": 5.316492338548414, - "enthalpy_of_reaction_pred": 52.30285425588954, - "enthalpy_of_reaction_ref": 51.75721044954844, - "enthalpy_of_reaction_abs_error": 0.5456438063411042 - }, - "004632": { - "activation_energy_pred": 96.13816353862057, - "activation_energy_ref": 95.57874793946394, - "activation_energy_abs_error": 0.5594155991566367, - "enthalpy_of_reaction_pred": 24.749552993424004, - "enthalpy_of_reaction_ref": 25.73630471827346, - "enthalpy_of_reaction_abs_error": 0.9867517248494551 - }, - "001172": { - "activation_energy_pred": 54.70124132942874, - "activation_energy_ref": 55.16828982773586, - "activation_energy_abs_error": 0.4670484983071219, - "enthalpy_of_reaction_pred": 34.50074175244663, - "enthalpy_of_reaction_ref": 34.024552397138905, - "enthalpy_of_reaction_abs_error": 0.4761893553077243 - }, - "004400": { - "activation_energy_pred": 68.59612230936182, - "activation_energy_ref": 70.17485022597248, - "activation_energy_abs_error": 1.57872791661066, - "enthalpy_of_reaction_pred": 8.186044142959872, - "enthalpy_of_reaction_ref": 9.74172014722717, - "enthalpy_of_reaction_abs_error": 1.5556760042672977 - }, - "007285": { - "activation_energy_pred": 110.82124684314476, - "activation_energy_ref": 112.24947243812494, - "activation_energy_abs_error": 1.4282255949801765, - "enthalpy_of_reaction_pred": 29.208526144182542, - "enthalpy_of_reaction_ref": 30.536634863121435, - "enthalpy_of_reaction_abs_error": 1.3281087189388927 - }, - "010232": { - "activation_energy_pred": 97.73708825427457, - "activation_energy_ref": 99.93408854227164, - "activation_energy_abs_error": 2.1970002879970707, - "enthalpy_of_reaction_pred": 63.01114583766321, - "enthalpy_of_reaction_ref": 64.74723264286877, - "enthalpy_of_reaction_abs_error": 1.7360868052055594 - }, - "006357": { - "activation_energy_pred": 66.2089952690294, - "activation_energy_ref": 66.70951023101225, - "activation_energy_abs_error": 0.5005149619828444, - "enthalpy_of_reaction_pred": 30.627290328528034, - "enthalpy_of_reaction_ref": 30.221941006951965, - "enthalpy_of_reaction_abs_error": 0.4053493215760682 - }, - "003625": { - "activation_energy_pred": 78.11085037095472, - "activation_energy_ref": 81.16386639099801, - "activation_energy_abs_error": 3.0530160200432874, - "enthalpy_of_reaction_pred": 50.89535010475083, - "enthalpy_of_reaction_ref": 49.55436249234481, - "enthalpy_of_reaction_abs_error": 1.3409876124060247 - }, - "004858": { - "activation_energy_pred": 48.260502333869226, - "activation_energy_ref": 48.030521176871844, - "activation_energy_abs_error": 0.22998115699738264, - "enthalpy_of_reaction_pred": 12.183355932153063, - "enthalpy_of_reaction_ref": 14.455102833511773, - "enthalpy_of_reaction_abs_error": 2.2717469013587106 - }, - "001516": { - "activation_energy_pred": 86.7247757758596, - "activation_energy_ref": 86.61567659696448, - "activation_energy_abs_error": 0.10909917889512144, - "enthalpy_of_reaction_pred": 76.35428519034758, - "enthalpy_of_reaction_ref": 77.13626575420494, - "enthalpy_of_reaction_abs_error": 0.7819805638573598 - }, - "004064": { - "activation_energy_pred": 87.55801823333604, - "activation_energy_ref": 91.1692761752347, - "activation_energy_abs_error": 3.611257941898657, - "enthalpy_of_reaction_pred": 63.68674783021561, - "enthalpy_of_reaction_ref": 48.56262164376676, - "enthalpy_of_reaction_abs_error": 15.124126186448848 - }, - "011784": { - "activation_energy_pred": 81.29743976911413, - "activation_energy_ref": 81.57636543901754, - "activation_energy_abs_error": 0.2789256699034013, - "enthalpy_of_reaction_pred": -0.7882023246202152, - "enthalpy_of_reaction_ref": -0.9003698249580339, - "enthalpy_of_reaction_abs_error": 0.11216750033781864 - }, - "006733": { - "activation_energy_pred": 123.99548569769831, - "activation_energy_ref": 126.33611245235079, - "activation_energy_abs_error": 2.340626754652476, - "enthalpy_of_reaction_pred": 71.77145167428534, - "enthalpy_of_reaction_ref": 72.73106312498567, - "enthalpy_of_reaction_abs_error": 0.9596114507003222 - }, - "010656": { - "activation_energy_pred": 96.99392606248148, - "activation_energy_ref": 95.83512050251011, - "activation_energy_abs_error": 1.1588055599713698, - "enthalpy_of_reaction_pred": 92.53495291172294, - "enthalpy_of_reaction_ref": 86.30602879528305, - "enthalpy_of_reaction_abs_error": 6.2289241164398845 - }, - "002393": { - "activation_energy_pred": 81.57894059934188, - "activation_energy_ref": 84.01338411014876, - "activation_energy_abs_error": 2.4344435108068865, - "enthalpy_of_reaction_pred": 70.64544835337438, - "enthalpy_of_reaction_ref": 70.60605250688968, - "enthalpy_of_reaction_abs_error": 0.03939584648469463 - }, - "003241": { - "activation_energy_pred": 89.12316284936969, - "activation_energy_ref": 91.3210907917528, - "activation_energy_abs_error": 2.197927942383103, - "enthalpy_of_reaction_pred": 86.20681424823124, - "enthalpy_of_reaction_ref": 88.37513346690685, - "enthalpy_of_reaction_abs_error": 2.168319218675606 - }, - "006501": { - "activation_energy_pred": 125.07644888578216, - "activation_energy_ref": 134.90140737366164, - "activation_energy_abs_error": 9.824958487879485, - "enthalpy_of_reaction_pred": 40.40099915396422, - "enthalpy_of_reaction_ref": 40.27772869321052, - "enthalpy_of_reaction_abs_error": 0.12327046075370163 - }, - "010464": { - "activation_energy_pred": 125.07644888575305, - "activation_energy_ref": 131.99892835886567, - "activation_energy_abs_error": 6.922479473112617, - "enthalpy_of_reaction_pred": 34.32058122107992, - "enthalpy_of_reaction_ref": 34.834926950134104, - "enthalpy_of_reaction_abs_error": 0.5143457290541846 - }, - "009549": { - "activation_energy_pred": 75.57734289893415, - "activation_energy_ref": 74.3377990037261, - "activation_energy_abs_error": 1.239543895208044, - "enthalpy_of_reaction_pred": 73.01005532726413, - "enthalpy_of_reaction_ref": 72.38461277249735, - "enthalpy_of_reaction_abs_error": 0.6254425547667779 - }, - "003073": { - "activation_energy_pred": 82.58108355494915, - "activation_energy_ref": 85.84235660251579, - "activation_energy_abs_error": 3.2612730475666467, - "enthalpy_of_reaction_pred": 24.209071399382083, - "enthalpy_of_reaction_ref": 22.836701265565353, - "enthalpy_of_reaction_abs_error": 1.3723701338167302 - }, - "001724": { - "activation_energy_pred": 101.72314001029008, - "activation_energy_ref": 101.73836778471014, - "activation_energy_abs_error": 0.01522777442005463, - "enthalpy_of_reaction_pred": 27.789761959866155, - "enthalpy_of_reaction_ref": 28.131818219990237, - "enthalpy_of_reaction_abs_error": 0.34205626012408175 - }, - "004256": { - "activation_energy_pred": 82.49100328926579, - "activation_energy_ref": 84.32892453932436, - "activation_energy_abs_error": 1.8379212500585709, - "enthalpy_of_reaction_pred": 53.14735674657277, - "enthalpy_of_reaction_ref": 52.84115916842711, - "enthalpy_of_reaction_abs_error": 0.30619757814565673 - }, - "005384": { - "activation_energy_pred": 44.22941044502659, - "activation_energy_ref": 45.659575297671836, - "activation_energy_abs_error": 1.4301648526452482, - "enthalpy_of_reaction_pred": 15.831606691906927, - "enthalpy_of_reaction_ref": 16.84219415448024, - "enthalpy_of_reaction_abs_error": 1.0105874625733122 - }, - "010499": { - "activation_energy_pred": 71.27601021307055, - "activation_energy_ref": 73.78733773587737, - "activation_energy_abs_error": 2.5113275228068233, - "enthalpy_of_reaction_pred": 67.1323179921601, - "enthalpy_of_reaction_ref": 67.40014148529735, - "enthalpy_of_reaction_abs_error": 0.2678234931372572 - }, - "002960": { - "activation_energy_pred": 69.2829843350919, - "activation_energy_ref": 68.86833865119843, - "activation_energy_abs_error": 0.41464568389346823, - "enthalpy_of_reaction_pred": 57.13340850255918, - "enthalpy_of_reaction_ref": 41.85054147374467, - "enthalpy_of_reaction_abs_error": 15.282867028814508 - }, - "008466": { - "activation_energy_pred": 107.6684375446348, - "activation_energy_ref": 111.16887267437414, - "activation_energy_abs_error": 3.500435129739344, - "enthalpy_of_reaction_pred": 43.35112785472302, - "enthalpy_of_reaction_ref": 43.977578319841996, - "enthalpy_of_reaction_abs_error": 0.6264504651189782 - }, - "005379": { - "activation_energy_pred": 80.85829847396235, - "activation_energy_ref": 83.22650300891837, - "activation_energy_abs_error": 2.3682045349560212, - "enthalpy_of_reaction_pred": 1.4412842507299501, - "enthalpy_of_reaction_ref": 0.04676005899091251, - "enthalpy_of_reaction_abs_error": 1.3945241917390376 - }, - "005977": { - "activation_energy_pred": 133.98313515409245, - "activation_energy_ref": 137.98949263987015, - "activation_energy_abs_error": 4.0063574857776985, - "enthalpy_of_reaction_pred": 27.406920830748277, - "enthalpy_of_reaction_ref": 27.426766673044767, - "enthalpy_of_reaction_abs_error": 0.019845842296490446 - }, - "000439": { - "activation_energy_pred": 83.63952667659032, - "activation_energy_ref": 98.34564475226216, - "activation_energy_abs_error": 14.706118075671839, - "enthalpy_of_reaction_pred": 10.08898975525517, - "enthalpy_of_reaction_ref": 12.75712444508099, - "enthalpy_of_reaction_abs_error": 2.66813468982582 - }, - "004099": { - "activation_energy_pred": 75.82506362954155, - "activation_energy_ref": 75.80825821566395, - "activation_energy_abs_error": 0.01680541387759149, - "enthalpy_of_reaction_pred": 47.87766120475135, - "enthalpy_of_reaction_ref": 42.3401879768935, - "enthalpy_of_reaction_abs_error": 5.537473227857845 - }, - "011779": { - "activation_energy_pred": 117.68986710064928, - "activation_energy_ref": 122.91443506703945, - "activation_energy_abs_error": 5.224567966390168, - "enthalpy_of_reaction_pred": 31.798333782266127, - "enthalpy_of_reaction_ref": 32.894827554002404, - "enthalpy_of_reaction_abs_error": 1.0964937717362773 - }, - "008654": { - "activation_energy_pred": 70.96072928322246, - "activation_energy_ref": 73.6199748783838, - "activation_energy_abs_error": 2.6592455951613374, - "enthalpy_of_reaction_pred": 63.9344685607939, - "enthalpy_of_reaction_ref": 65.25060359347844, - "enthalpy_of_reaction_abs_error": 1.3161350326845422 - }, - "009786": { - "activation_energy_pred": 85.77893298628624, - "activation_energy_ref": 88.1639538835152, - "activation_energy_abs_error": 2.3850208972289693, - "enthalpy_of_reaction_pred": 40.94148074797704, - "enthalpy_of_reaction_ref": 39.586798493372044, - "enthalpy_of_reaction_abs_error": 1.3546822546049953 - }, - "000861": { - "activation_energy_pred": 75.81380359633476, - "activation_energy_ref": 80.62559700422571, - "activation_energy_abs_error": 4.811793407890946, - "enthalpy_of_reaction_pred": 6.181758231745334, - "enthalpy_of_reaction_ref": 2.678621230443241, - "enthalpy_of_reaction_abs_error": 3.5031370013020933 - }, - "007278": { - "activation_energy_pred": 85.26097145868698, - "activation_energy_ref": 86.06789862227743, - "activation_energy_abs_error": 0.8069271635904443, - "enthalpy_of_reaction_pred": 64.20470935781486, - "enthalpy_of_reaction_ref": 64.8619741264556, - "enthalpy_of_reaction_abs_error": 0.6572647686407436 - }, - "008230": { - "activation_energy_pred": 108.88452113122912, - "activation_energy_ref": 110.23664783412823, - "activation_energy_abs_error": 1.3521267028991133, - "enthalpy_of_reaction_pred": 45.06265290250303, - "enthalpy_of_reaction_ref": 48.15235107002081, - "enthalpy_of_reaction_abs_error": 3.0896981675177813 - }, - "006198": { - "activation_energy_pred": 73.47171668885858, - "activation_energy_ref": 75.39155761542497, - "activation_energy_abs_error": 1.919840926566394, - "enthalpy_of_reaction_pred": 33.44229863080545, - "enthalpy_of_reaction_ref": 33.43714167844155, - "enthalpy_of_reaction_abs_error": 0.005156952363904566 - }, - "002538": { - "activation_energy_pred": 89.16820298222592, - "activation_energy_ref": 91.22319486207562, - "activation_energy_abs_error": 2.0549918798496947, - "enthalpy_of_reaction_pred": 34.51200178565341, - "enthalpy_of_reaction_ref": 35.146533648105105, - "enthalpy_of_reaction_abs_error": 0.6345318624516949 - }, - "011913": { - "activation_energy_pred": 69.4631448664295, - "activation_energy_ref": 72.72556614220957, - "activation_energy_abs_error": 3.2624212757800706, - "enthalpy_of_reaction_pred": 60.1285773361451, - "enthalpy_of_reaction_ref": 62.47107350945589, - "enthalpy_of_reaction_abs_error": 2.342496173310792 - }, - "008002": { - "activation_energy_pred": 86.11673398257699, - "activation_energy_ref": 88.11627144837985, - "activation_energy_abs_error": 1.9995374658028595, - "enthalpy_of_reaction_pred": 3.1190291989187244, - "enthalpy_of_reaction_ref": 3.103825713333208, - "enthalpy_of_reaction_abs_error": 0.015203485585516319 - }, - "007876": { - "activation_energy_pred": 96.12690350538469, - "activation_energy_ref": 120.69515985366888, - "activation_energy_abs_error": 24.568256348284194, - "enthalpy_of_reaction_pred": 34.47822168600396, - "enthalpy_of_reaction_ref": 34.51645824810839, - "enthalpy_of_reaction_abs_error": 0.03823656210443005 - }, - "000895": { - "activation_energy_pred": 78.15589050381095, - "activation_energy_ref": 79.24156529642642, - "activation_energy_abs_error": 1.085674792615464, - "enthalpy_of_reaction_pred": 77.6942291422456, - "enthalpy_of_reaction_ref": 77.54914118236047, - "enthalpy_of_reaction_abs_error": 0.14508795988513157 - }, - "004409": { - "activation_energy_pred": 77.72800924186595, - "activation_energy_ref": 78.78149971429957, - "activation_energy_abs_error": 1.053490472433623, - "enthalpy_of_reaction_pred": 1.9367257119447459, - "enthalpy_of_reaction_ref": -1.8742415261804126, - "enthalpy_of_reaction_abs_error": 3.8109672381251585 - }, - "001947": { - "activation_energy_pred": 87.80573896394344, - "activation_energy_ref": 87.99837045461754, - "activation_energy_abs_error": 0.19263149067410268, - "enthalpy_of_reaction_pred": 92.48991277889581, - "enthalpy_of_reaction_ref": 45.73280991768115, - "enthalpy_of_reaction_abs_error": 46.75710286121466 - }, - "009316": { - "activation_energy_pred": 76.54570575489197, - "activation_energy_ref": 80.09614192892332, - "activation_energy_abs_error": 3.550436174031347, - "enthalpy_of_reaction_pred": -24.45679212998948, - "enthalpy_of_reaction_ref": -24.752809030091157, - "enthalpy_of_reaction_abs_error": 0.2960169001016766 - }, - "009918": { - "activation_energy_pred": 99.3134929035441, - "activation_energy_ref": 107.95025810043444, - "activation_energy_abs_error": 8.636765196890337, - "enthalpy_of_reaction_pred": 45.220293367427075, - "enthalpy_of_reaction_ref": 42.46569501273916, - "enthalpy_of_reaction_abs_error": 2.7545983546879143 - }, - "010009": { - "activation_energy_pred": 75.19450176981627, - "activation_energy_ref": 77.54955182457343, - "activation_energy_abs_error": 2.3550500547571573, - "enthalpy_of_reaction_pred": 18.241253798623802, - "enthalpy_of_reaction_ref": 19.58686401761952, - "enthalpy_of_reaction_abs_error": 1.3456102189957164 - }, - "006950": { - "activation_energy_pred": 75.53230276607792, - "activation_energy_ref": 76.65814070103806, - "activation_energy_abs_error": 1.1258379349601455, - "enthalpy_of_reaction_pred": 38.73451423901133, - "enthalpy_of_reaction_ref": 39.76954857283272, - "enthalpy_of_reaction_abs_error": 1.035034333821386 - }, - "009124": { - "activation_energy_pred": 88.00841956169461, - "activation_energy_ref": 88.41259797735256, - "activation_energy_abs_error": 0.40417841565795243, - "enthalpy_of_reaction_pred": 30.357049531507073, - "enthalpy_of_reaction_ref": 30.297451227233978, - "enthalpy_of_reaction_abs_error": 0.05959830427309498 - }, - "010835": { - "activation_energy_pred": 63.078706036903895, - "activation_energy_ref": 62.80463745337329, - "activation_energy_abs_error": 0.2740685835306067, - "enthalpy_of_reaction_pred": -7.701862714980962, - "enthalpy_of_reaction_ref": -8.975639415555634, - "enthalpy_of_reaction_abs_error": 1.2737767005746718 - }, - "007882": { - "activation_energy_pred": 105.24753040468204, - "activation_energy_ref": 105.7187143243209, - "activation_energy_abs_error": 0.47118391963886097, - "enthalpy_of_reaction_pred": 32.28251521024504, - "enthalpy_of_reaction_ref": 30.17067116301041, - "enthalpy_of_reaction_abs_error": 2.1118440472346265 - }, - "001349": { - "activation_energy_pred": 119.35635201560217, - "activation_energy_ref": 123.32207474464667, - "activation_energy_abs_error": 3.9657227290445007, - "enthalpy_of_reaction_pred": 86.3531946799776, - "enthalpy_of_reaction_ref": 90.79497651406564, - "enthalpy_of_reaction_abs_error": 4.441781834088033 - }, - "003846": { - "activation_energy_pred": 52.37041445513023, - "activation_energy_ref": 53.62055477214744, - "activation_energy_abs_error": 1.2501403170172125, - "enthalpy_of_reaction_pred": 31.359192487114342, - "enthalpy_of_reaction_ref": 29.112960810540244, - "enthalpy_of_reaction_abs_error": 2.246231676574098 - }, - "006508": { - "activation_energy_pred": 71.50121087726438, - "activation_energy_ref": 72.09820741886506, - "activation_energy_abs_error": 0.5969965416006744, - "enthalpy_of_reaction_pred": -28.803164948680205, - "enthalpy_of_reaction_ref": -28.71997975371778, - "enthalpy_of_reaction_abs_error": 0.08318519496242516 - }, - "002994": { - "activation_energy_pred": 89.08938274974935, - "activation_energy_ref": 91.39631242046016, - "activation_energy_abs_error": 2.306929670710815, - "enthalpy_of_reaction_pred": 47.62994047414395, - "enthalpy_of_reaction_ref": 47.21322977542877, - "enthalpy_of_reaction_abs_error": 0.4167106987151783 - }, - "008492": { - "activation_energy_pred": 75.19450176984537, - "activation_energy_ref": 76.24996676194132, - "activation_energy_abs_error": 1.0554649920959491, - "enthalpy_of_reaction_pred": 46.27873648906825, - "enthalpy_of_reaction_ref": 44.32925996766426, - "enthalpy_of_reaction_abs_error": 1.9494765214039944 - }, - "009540": { - "activation_energy_pred": 130.0308634977264, - "activation_energy_ref": 135.506501810567, - "activation_energy_abs_error": 5.475638312840601, - "enthalpy_of_reaction_pred": 82.10816216014791, - "enthalpy_of_reaction_ref": 82.81517250905745, - "enthalpy_of_reaction_abs_error": 0.7070103489095345 - }, - "005983": { - "activation_energy_pred": 96.31832406992908, - "activation_energy_ref": 97.79421467249631, - "activation_energy_abs_error": 1.4758906025672331, - "enthalpy_of_reaction_pred": 10.100249788491055, - "enthalpy_of_reaction_ref": 7.919276827888098, - "enthalpy_of_reaction_abs_error": 2.1809729606029578 - }, - "004851": { - "activation_energy_pred": 60.218657601828454, - "activation_energy_ref": 61.74729526069132, - "activation_energy_abs_error": 1.5286376588628627, - "enthalpy_of_reaction_pred": 51.18811096821446, - "enthalpy_of_reaction_ref": 55.587275942991255, - "enthalpy_of_reaction_abs_error": 4.399164974776795 - }, - "003248": { - "activation_energy_pred": 103.34458479235764, - "activation_energy_ref": 105.63820147319348, - "activation_energy_abs_error": 2.2936166808358394, - "enthalpy_of_reaction_pred": 29.19726611097576, - "enthalpy_of_reaction_ref": 28.662924398173345, - "enthalpy_of_reaction_abs_error": 0.5343417128024157 - }, - "009772": { - "activation_energy_pred": 63.61918763097492, - "activation_energy_ref": 64.38711500898353, - "activation_energy_abs_error": 0.7679273780086078, - "enthalpy_of_reaction_pred": 4.796774147049291, - "enthalpy_of_reaction_ref": 5.293576230498729, - "enthalpy_of_reaction_abs_error": 0.4968020834494382 - }, - "000250": { - "activation_energy_pred": 57.70767019619234, - "activation_energy_ref": 61.852761464426294, - "activation_energy_abs_error": 4.145091268233955, - "enthalpy_of_reaction_pred": 21.22516259897384, - "enthalpy_of_reaction_ref": 21.36005587715772, - "enthalpy_of_reaction_abs_error": 0.1348932781838812 - }, - "001382": { - "activation_energy_pred": 132.8458718000038, - "activation_energy_ref": 139.05874527565902, - "activation_energy_abs_error": 6.212873475655215, - "enthalpy_of_reaction_pred": 91.79179071992985, - "enthalpy_of_reaction_ref": 87.83679888187908, - "enthalpy_of_reaction_abs_error": 3.9549918380507734 - }, - "005722": { - "activation_energy_pred": 80.29529681350687, - "activation_energy_ref": 81.63494739956514, - "activation_energy_abs_error": 1.3396505860582693, - "enthalpy_of_reaction_pred": 59.18273454660084, - "enthalpy_of_reaction_ref": 56.98641211698123, - "enthalpy_of_reaction_abs_error": 2.196322429619613 - }, - "011110": { - "activation_energy_pred": 55.5232237536693, - "activation_energy_ref": 60.67679350459366, - "activation_energy_abs_error": 5.153569750924362, - "enthalpy_of_reaction_pred": -28.4991440520389, - "enthalpy_of_reaction_ref": -21.347541832656134, - "enthalpy_of_reaction_abs_error": 7.151602219382767 - }, - "008801": { - "activation_energy_pred": 109.80784385435982, - "activation_energy_ref": 115.80426823513699, - "activation_energy_abs_error": 5.996424380777171, - "enthalpy_of_reaction_pred": 47.47230000921991, - "enthalpy_of_reaction_ref": 49.9051538296917, - "enthalpy_of_reaction_abs_error": 2.4328538204717916 - }, - "007075": { - "activation_energy_pred": 73.57305698771961, - "activation_energy_ref": 75.43101710401243, - "activation_energy_abs_error": 1.8579601162928157, - "enthalpy_of_reaction_pred": 67.08727785933297, - "enthalpy_of_reaction_ref": 69.33034468084224, - "enthalpy_of_reaction_abs_error": 2.2430668215092737 - }, - "002507": { - "activation_energy_pred": 83.74086697548046, - "activation_energy_ref": 87.60843846623902, - "activation_energy_abs_error": 3.8675714907585643, - "enthalpy_of_reaction_pred": 73.6406171869894, - "enthalpy_of_reaction_ref": 75.95601410116069, - "enthalpy_of_reaction_abs_error": 2.315396914171288 - }, - "007849": { - "activation_energy_pred": 73.25777605787152, - "activation_energy_ref": 75.77502506418386, - "activation_energy_abs_error": 2.5172490063123405, - "enthalpy_of_reaction_pred": 57.80901049511158, - "enthalpy_of_reaction_ref": 55.337775675201556, - "enthalpy_of_reaction_abs_error": 2.4712348199100234 - }, - "011322": { - "activation_energy_pred": 68.7312427078432, - "activation_energy_ref": 69.80512335163075, - "activation_energy_abs_error": 1.073880643787561, - "enthalpy_of_reaction_pred": 66.43419593319413, - "enthalpy_of_reaction_ref": 69.07163382929866, - "enthalpy_of_reaction_abs_error": 2.6374378961045295 - }, - "006395": { - "activation_energy_pred": 81.09475917133386, - "activation_energy_ref": 81.6825053995999, - "activation_energy_abs_error": 0.5877462282660417, - "enthalpy_of_reaction_pred": 31.88841404794948, - "enthalpy_of_reaction_ref": 32.305417088238755, - "enthalpy_of_reaction_abs_error": 0.4170030402892735 - }, - "007247": { - "activation_energy_pred": 73.41541652279557, - "activation_energy_ref": 75.36467454576632, - "activation_energy_abs_error": 1.9492580229707528, - "enthalpy_of_reaction_pred": 17.36297120829113, - "enthalpy_of_reaction_ref": 20.802324912248878, - "enthalpy_of_reaction_abs_error": 3.4393537039577495 - }, - "002735": { - "activation_energy_pred": 58.40579225518741, - "activation_energy_ref": 65.59053280501394, - "activation_energy_abs_error": 7.184740549826529, - "enthalpy_of_reaction_pred": 39.39885619835695, - "enthalpy_of_reaction_ref": 44.91586697218008, - "enthalpy_of_reaction_abs_error": 5.517010773823131 - }, - "000062": { - "activation_energy_pred": 58.93501381602255, - "activation_energy_ref": 62.132699329114985, - "activation_energy_abs_error": 3.1976855130924378, - "enthalpy_of_reaction_pred": 20.887361602741294, - "enthalpy_of_reaction_ref": 21.264005013508722, - "enthalpy_of_reaction_abs_error": 0.3766434107674286 - }, - "005510": { - "activation_energy_pred": 117.41962630362832, - "activation_energy_ref": 119.85658565341146, - "activation_energy_abs_error": 2.4369593497831374, - "enthalpy_of_reaction_pred": 49.38650565475109, - "enthalpy_of_reaction_ref": 50.98230511523434, - "enthalpy_of_reaction_abs_error": 1.5957994604832493 - }, - "007623": { - "activation_energy_pred": 93.61591609977768, - "activation_energy_ref": 97.87761594963376, - "activation_energy_abs_error": 4.261699849856086, - "enthalpy_of_reaction_pred": 11.440193740359973, - "enthalpy_of_reaction_ref": 14.32477991367341, - "enthalpy_of_reaction_abs_error": 2.884586173313437 - }, - "010694": { - "activation_energy_pred": 112.53277189092478, - "activation_energy_ref": 113.15959068512893, - "activation_energy_abs_error": 0.626818794204155, - "enthalpy_of_reaction_pred": 37.92379184794845, - "enthalpy_of_reaction_ref": 34.95180949600763, - "enthalpy_of_reaction_abs_error": 2.9719823519408237 - }, - "011746": { - "activation_energy_pred": 128.27429831714835, - "activation_energy_ref": 151.5142652724462, - "activation_energy_abs_error": 23.23996695529786, - "enthalpy_of_reaction_pred": 54.92644199359347, - "enthalpy_of_reaction_ref": 58.863465952308616, - "enthalpy_of_reaction_abs_error": 3.9370239587151445 - }, - "003283": { - "activation_energy_pred": 98.89687167480588, - "activation_energy_ref": 107.96182686468819, - "activation_energy_abs_error": 9.064955189882312, - "enthalpy_of_reaction_pred": 15.122224599705078, - "enthalpy_of_reaction_ref": 17.902053412952228, - "enthalpy_of_reaction_abs_error": 2.77982881324715 - }, - "002351": { - "activation_energy_pred": 67.01971766006318, - "activation_energy_ref": 69.25489300719346, - "activation_energy_abs_error": 2.23517534713028, - "enthalpy_of_reaction_pred": 57.065848303289386, - "enthalpy_of_reaction_ref": 53.688439748540986, - "enthalpy_of_reaction_abs_error": 3.377408554748399 - }, - "005948": { - "activation_energy_pred": 93.25559503707336, - "activation_energy_ref": 94.48466230742633, - "activation_energy_abs_error": 1.2290672703529708, - "enthalpy_of_reaction_pred": 59.76825627346989, - "enthalpy_of_reaction_ref": 52.36450725648319, - "enthalpy_of_reaction_abs_error": 7.403749016986694 - }, - "000406": { - "activation_energy_pred": 167.16645302111283, - "activation_energy_ref": 170.46887831483036, - "activation_energy_abs_error": 3.3024252937175333, - "enthalpy_of_reaction_pred": 137.8228064783907, - "enthalpy_of_reaction_ref": 133.46597755895345, - "enthalpy_of_reaction_abs_error": 4.356828919437248 - }, - "005174": { - "activation_energy_pred": 90.19286600424675, - "activation_energy_ref": 91.69021902204258, - "activation_energy_abs_error": 1.497353017795831, - "enthalpy_of_reaction_pred": 67.15483805860276, - "enthalpy_of_reaction_ref": 66.27518144692294, - "enthalpy_of_reaction_abs_error": 0.8796566116798203 - }, - "000634": { - "activation_energy_pred": 48.66586352937156, - "activation_energy_ref": 49.18958139655297, - "activation_energy_abs_error": 0.5237178671814036, - "enthalpy_of_reaction_pred": 13.838580813870067, - "enthalpy_of_reaction_ref": 14.149840883648722, - "enthalpy_of_reaction_abs_error": 0.3112600697786547 - }, - "005346": { - "activation_energy_pred": 90.05774560573627, - "activation_energy_ref": 96.55331272492185, - "activation_energy_abs_error": 6.49556711918558, - "enthalpy_of_reaction_pred": 8.242344309022883, - "enthalpy_of_reaction_ref": 8.120674793957733, - "enthalpy_of_reaction_abs_error": 0.12166951506515034 - }, - "004294": { - "activation_energy_pred": 47.58490034128772, - "activation_energy_ref": 46.568278385384474, - "activation_energy_abs_error": 1.016621955903247, - "enthalpy_of_reaction_pred": 15.5388458284433, - "enthalpy_of_reaction_ref": 14.747303864482092, - "enthalpy_of_reaction_abs_error": 0.7915419639612082 - }, - "007411": { - "activation_energy_pred": 86.94997644005343, - "activation_energy_ref": 86.87197084681247, - "activation_energy_abs_error": 0.07800559324095957, - "enthalpy_of_reaction_pred": 11.350113474705722, - "enthalpy_of_reaction_ref": 10.226230297324946, - "enthalpy_of_reaction_abs_error": 1.123883177380776 - }, - "011574": { - "activation_energy_pred": 115.41534039244289, - "activation_energy_ref": 118.27942555016489, - "activation_energy_abs_error": 2.864085157722002, - "enthalpy_of_reaction_pred": 54.40848046596511, - "enthalpy_of_reaction_ref": 51.58799179564812, - "enthalpy_of_reaction_abs_error": 2.8204886703169905 - }, - "008459": { - "activation_energy_pred": 94.08883749454981, - "activation_energy_ref": 96.40531976643251, - "activation_energy_abs_error": 2.3164822718827054, - "enthalpy_of_reaction_pred": 24.636952661327086, - "enthalpy_of_reaction_ref": 25.18125215198961, - "enthalpy_of_reaction_abs_error": 0.5442994906625245 - }, - "002163": { - "activation_energy_pred": 81.63524076540489, - "activation_energy_ref": 83.56579291383969, - "activation_energy_abs_error": 1.9305521484347992, - "enthalpy_of_reaction_pred": 49.79186685028253, - "enthalpy_of_reaction_ref": 51.095865814364515, - "enthalpy_of_reaction_abs_error": 1.303998964081984 - }, - "010660": { - "activation_energy_pred": 75.08190143774846, - "activation_energy_ref": 75.97184754509362, - "activation_energy_abs_error": 0.8899461073451675, - "enthalpy_of_reaction_pred": 48.98114445924875, - "enthalpy_of_reaction_ref": 46.76226646883879, - "enthalpy_of_reaction_abs_error": 2.2188779904099647 - }, - "006705": { - "activation_energy_pred": 57.08836836973205, - "activation_energy_ref": 58.11599464100436, - "activation_energy_abs_error": 1.027626271272311, - "enthalpy_of_reaction_pred": -9.098106832883786, - "enthalpy_of_reaction_ref": -10.999942296853988, - "enthalpy_of_reaction_abs_error": 1.901835463970201 - }, - "003277": { - "activation_energy_pred": 99.42609323561192, - "activation_energy_ref": 103.88699810954859, - "activation_energy_abs_error": 4.46090487393667, - "enthalpy_of_reaction_pred": 28.8031649486511, - "enthalpy_of_reaction_ref": 24.955605275463313, - "enthalpy_of_reaction_abs_error": 3.8475596731877886 - }, - "001520": { - "activation_energy_pred": 92.42235257962602, - "activation_energy_ref": 93.47322889446514, - "activation_energy_abs_error": 1.0508763148391154, - "enthalpy_of_reaction_pred": 75.43096246721689, - "enthalpy_of_reaction_ref": 77.2635688475566, - "enthalpy_of_reaction_abs_error": 1.832606380339712 - }, - "005180": { - "activation_energy_pred": 73.336596290319, - "activation_energy_ref": 74.33664225280518, - "activation_energy_abs_error": 1.0000459624861833, - "enthalpy_of_reaction_pred": 34.545781885273755, - "enthalpy_of_reaction_ref": 27.065723525563953, - "enthalpy_of_reaction_abs_error": 7.480058359709801 - }, - "004052": { - "activation_energy_pred": 81.02719897209317, - "activation_energy_ref": 82.95098651308217, - "activation_energy_abs_error": 1.9237875409889966, - "enthalpy_of_reaction_pred": 51.94253319321433, - "enthalpy_of_reaction_ref": 51.40608402216458, - "enthalpy_of_reaction_abs_error": 0.5364491710497532 - }, - "001712": { - "activation_energy_pred": 64.66637071940931, - "activation_energy_ref": 64.45268999764812, - "activation_energy_abs_error": 0.21368072176119313, - "enthalpy_of_reaction_pred": 25.898076380748535, - "enthalpy_of_reaction_ref": 25.633559395559132, - "enthalpy_of_reaction_abs_error": 0.2645169851894025 - }, - "004260": { - "activation_energy_pred": 55.1516426577582, - "activation_energy_ref": 55.72849644292728, - "activation_energy_abs_error": 0.576853785169078, - "enthalpy_of_reaction_pred": 16.799969547835644, - "enthalpy_of_reaction_ref": 16.678803871036507, - "enthalpy_of_reaction_abs_error": 0.12116567679913715 - }, - "003879": { - "activation_energy_pred": 94.56175888932194, - "activation_energy_ref": 95.5200709112396, - "activation_energy_abs_error": 0.9583120219176635, - "enthalpy_of_reaction_pred": 27.609601428499445, - "enthalpy_of_reaction_ref": 27.72348978809896, - "enthalpy_of_reaction_abs_error": 0.11388835959951393 - }, - "010452": { - "activation_energy_pred": 85.41861192361102, - "activation_energy_ref": 86.86519713330199, - "activation_energy_abs_error": 1.4465852096909657, - "enthalpy_of_reaction_pred": 80.30655684671365, - "enthalpy_of_reaction_ref": 80.92432312940946, - "enthalpy_of_reaction_abs_error": 0.6177662826958112 - }, - "006537": { - "activation_energy_pred": 86.18429418181768, - "activation_energy_ref": 89.65377521334449, - "activation_energy_abs_error": 3.4694810315268114, - "enthalpy_of_reaction_pred": 61.38970105556655, - "enthalpy_of_reaction_ref": 50.730331581668, - "enthalpy_of_reaction_abs_error": 10.65936947389855 - }, - "011580": { - "activation_energy_pred": 104.06522691773716, - "activation_energy_ref": 106.46291041283985, - "activation_energy_abs_error": 2.397683495102683, - "enthalpy_of_reaction_pred": 68.03312064887723, - "enthalpy_of_reaction_ref": 69.50035318091977, - "enthalpy_of_reaction_abs_error": 1.4672325320425443 - }, - "003045": { - "activation_energy_pred": 112.62285215657903, - "activation_energy_ref": 114.70688064832939, - "activation_energy_abs_error": 2.0840284917503595, - "enthalpy_of_reaction_pred": 27.316840565064922, - "enthalpy_of_reaction_ref": 28.765748473379062, - "enthalpy_of_reaction_abs_error": 1.4489079083141405 - }, - "002197": { - "activation_energy_pred": 87.22021723704529, - "activation_energy_ref": 90.79031179705635, - "activation_energy_abs_error": 3.570094560011057, - "enthalpy_of_reaction_pred": 85.73389285345911, - "enthalpy_of_reaction_ref": 87.42700690965285, - "enthalpy_of_reaction_abs_error": 1.6931140561937355 - }, - "001376": { - "activation_energy_pred": 78.39235120118246, - "activation_energy_ref": 80.52622692933073, - "activation_energy_abs_error": 2.1338757281482685, - "enthalpy_of_reaction_pred": 34.92862301436253, - "enthalpy_of_reaction_ref": 34.47707079758402, - "enthalpy_of_reaction_abs_error": 0.4515522167785093 - }, - "004604": { - "activation_energy_pred": 97.7821283871017, - "activation_energy_ref": 101.98171714213095, - "activation_energy_abs_error": 4.199588755029254, - "enthalpy_of_reaction_pred": 76.68082615340245, - "enthalpy_of_reaction_ref": 74.584232005378, - "enthalpy_of_reaction_abs_error": 2.096594148024451 - }, - "006153": { - "activation_energy_pred": 110.26950521592516, - "activation_energy_ref": 116.10474184862687, - "activation_energy_abs_error": 5.835236632701708, - "enthalpy_of_reaction_pred": 19.626237883319845, - "enthalpy_of_reaction_ref": 20.35757683578413, - "enthalpy_of_reaction_abs_error": 0.7313389524642844 - }, - "009927": { - "activation_energy_pred": 127.17081506265095, - "activation_energy_ref": 131.3616024008661, - "activation_energy_abs_error": 4.190787338215159, - "enthalpy_of_reaction_pred": 41.50448240846163, - "enthalpy_of_reaction_ref": 39.4275836579036, - "enthalpy_of_reaction_abs_error": 2.07689875055803 - }, - "010036": { - "activation_energy_pred": 48.598303330130875, - "activation_energy_ref": 49.012485804763855, - "activation_energy_abs_error": 0.4141824746329803, - "enthalpy_of_reaction_pred": -0.42788126194500364, - "enthalpy_of_reaction_ref": -0.30977662935038097, - "enthalpy_of_reaction_abs_error": 0.11810463259462267 - }, - "007081": { - "activation_energy_pred": 79.11299332656199, - "activation_energy_ref": 78.77375963618397, - "activation_energy_abs_error": 0.3392336903780233, - "enthalpy_of_reaction_pred": 73.55053692130605, - "enthalpy_of_reaction_ref": 71.94518045408768, - "enthalpy_of_reaction_abs_error": 1.605356467218371 - }, - "003421": { - "activation_energy_pred": 41.639602806943, - "activation_energy_ref": 42.77454870118527, - "activation_energy_abs_error": 1.1349458942422643, - "enthalpy_of_reaction_pred": 19.79513838145067, - "enthalpy_of_reaction_ref": 21.49850855843397, - "enthalpy_of_reaction_abs_error": 1.7033701769832987 - }, - "006361": { - "activation_energy_pred": 114.04161634095362, - "activation_energy_ref": 116.95831653679488, - "activation_energy_abs_error": 2.9167001958412584, - "enthalpy_of_reaction_pred": 25.988156646402786, - "enthalpy_of_reaction_ref": 26.544261540169828, - "enthalpy_of_reaction_abs_error": 0.5561048937670421 - }, - "010204": { - "activation_energy_pred": 46.188656223414, - "activation_energy_ref": 43.43751431876444, - "activation_energy_abs_error": 2.7511419046495575, - "enthalpy_of_reaction_pred": 0.2252006641938351, - "enthalpy_of_reaction_ref": 0.410214725357946, - "enthalpy_of_reaction_abs_error": 0.1850140611641109 - }, - "009329": { - "activation_energy_pred": 99.1333323722065, - "activation_energy_ref": 102.13387713988777, - "activation_energy_abs_error": 3.0005447676812764, - "enthalpy_of_reaction_pred": 91.76927065348718, - "enthalpy_of_reaction_ref": 87.99920573245618, - "enthalpy_of_reaction_abs_error": 3.7700649210310075 - }, - "003613": { - "activation_energy_pred": 76.54570575492107, - "activation_energy_ref": 77.75034807180054, - "activation_energy_abs_error": 1.2046423168794718, - "enthalpy_of_reaction_pred": 4.853074313083198, - "enthalpy_of_reaction_ref": 1.1137468836386688, - "enthalpy_of_reaction_abs_error": 3.739327429444529 - }, - "000096": { - "activation_energy_pred": 76.11782449297607, - "activation_energy_ref": 79.00619986728998, - "activation_energy_abs_error": 2.8883753743139096, - "enthalpy_of_reaction_pred": 0.03378009962034412, - "enthalpy_of_reaction_ref": 3.3862868562864605, - "enthalpy_of_reaction_abs_error": 3.3525067566661164 - }, - "001144": { - "activation_energy_pred": 96.40840433561243, - "activation_energy_ref": 95.89414328848943, - "activation_energy_abs_error": 0.514261047123, - "enthalpy_of_reaction_pred": 27.5758213288791, - "enthalpy_of_reaction_ref": 28.08220788757899, - "enthalpy_of_reaction_abs_error": 0.5063865586998872 - }, - "004436": { - "activation_energy_pred": 74.83418070714106, - "activation_energy_ref": 77.06088731094496, - "activation_energy_abs_error": 2.2267066038039047, - "enthalpy_of_reaction_pred": -9.289527397428174, - "enthalpy_of_reaction_ref": -7.9169730524590705, - "enthalpy_of_reaction_abs_error": 1.3725543449691031 - }, - "001978": { - "activation_energy_pred": 112.51025182451122, - "activation_energy_ref": 113.45547808313859, - "activation_energy_abs_error": 0.9452262586273719, - "enthalpy_of_reaction_pred": 36.75274839423946, - "enthalpy_of_reaction_ref": 34.69558427220909, - "enthalpy_of_reaction_abs_error": 2.057164122030372 - }, - "001518": { - "activation_energy_pred": 66.68191666380153, - "activation_energy_ref": 69.11890919908183, - "activation_energy_abs_error": 2.4369925352802966, - "enthalpy_of_reaction_pred": 62.13286324735964, - "enthalpy_of_reaction_ref": 64.90367489054915, - "enthalpy_of_reaction_abs_error": 2.770811643189518 - }, - "005984": { - "activation_energy_pred": 62.650824774987996, - "activation_energy_ref": 63.80367742918315, - "activation_energy_abs_error": 1.1528526541951578, - "enthalpy_of_reaction_pred": 27.5758213288791, - "enthalpy_of_reaction_ref": 28.907243947935058, - "enthalpy_of_reaction_abs_error": 1.3314226190559566 - }, - "004856": { - "activation_energy_pred": 98.14244944980601, - "activation_energy_ref": 100.94644464511657, - "activation_energy_abs_error": 2.803995195310563, - "enthalpy_of_reaction_pred": 17.07021034488571, - "enthalpy_of_reaction_ref": 18.66488609299995, - "enthalpy_of_reaction_abs_error": 1.5946757481142413 - }, - "010658": { - "activation_energy_pred": 80.86955850716913, - "activation_energy_ref": 80.25825485409587, - "activation_energy_abs_error": 0.6113036530732643, - "enthalpy_of_reaction_pred": 63.3264267675404, - "enthalpy_of_reaction_ref": 63.5500485257071, - "enthalpy_of_reaction_abs_error": 0.2236217581667006 - }, - "009775": { - "activation_energy_pred": 95.86792274159961, - "activation_energy_ref": 100.11518544805585, - "activation_energy_abs_error": 4.24726270645624, - "enthalpy_of_reaction_pred": 22.83534734789282, - "enthalpy_of_reaction_ref": 22.294890780263813, - "enthalpy_of_reaction_abs_error": 0.5404565676290076 - }, - "003841": { - "activation_energy_pred": 97.54566768973018, - "activation_energy_ref": 97.69046370312572, - "activation_energy_abs_error": 0.14479601339553483, - "enthalpy_of_reaction_pred": 24.603172561706742, - "enthalpy_of_reaction_ref": 25.333456389111234, - "enthalpy_of_reaction_abs_error": 0.7302838274044916 - }, - "002993": { - "activation_energy_pred": 112.7016723890847, - "activation_energy_ref": 112.49010424030712, - "activation_energy_abs_error": 0.21156814877758734, - "enthalpy_of_reaction_pred": 37.87875171515043, - "enthalpy_of_reaction_ref": 35.50522313313559, - "enthalpy_of_reaction_abs_error": 2.373528582014842 - }, - "008495": { - "activation_energy_pred": 93.79607663111528, - "activation_energy_ref": 92.96581885375781, - "activation_energy_abs_error": 0.830257777357474, - "enthalpy_of_reaction_pred": 55.51196372046252, - "enthalpy_of_reaction_ref": 52.77105688737356, - "enthalpy_of_reaction_abs_error": 2.7409068330889568 - }, - "009547": { - "activation_energy_pred": 59.38541514435201, - "activation_energy_ref": 60.23199899238534, - "activation_energy_abs_error": 0.8465838480333332, - "enthalpy_of_reaction_pred": 33.03693743527401, - "enthalpy_of_reaction_ref": 32.93609778382233, - "enthalpy_of_reaction_abs_error": 0.10083965145167895 - }, - "004258": { - "activation_energy_pred": 78.84275252954103, - "activation_energy_ref": 80.81763654536917, - "activation_energy_abs_error": 1.9748840158281382, - "enthalpy_of_reaction_pred": 3.0627290328557137, - "enthalpy_of_reaction_ref": 3.1600652438937686, - "enthalpy_of_reaction_abs_error": 0.0973362110380549 - }, - "009123": { - "activation_energy_pred": 100.93493768564076, - "activation_energy_ref": 102.26860869006487, - "activation_energy_abs_error": 1.3336710044241045, - "enthalpy_of_reaction_pred": 53.57523800851777, - "enthalpy_of_reaction_ref": 49.644542503054254, - "enthalpy_of_reaction_abs_error": 3.930695505463518 - }, - "006957": { - "activation_energy_pred": 72.58217406531912, - "activation_energy_ref": 76.86005140509224, - "activation_energy_abs_error": 4.277877339773113, - "enthalpy_of_reaction_pred": 29.591367273271317, - "enthalpy_of_reaction_ref": 21.98076400431455, - "enthalpy_of_reaction_abs_error": 7.6106032689567655 - }, - "007885": { - "activation_energy_pred": 20.966181835188763, - "activation_energy_ref": 15.341782598523423, - "activation_energy_abs_error": 5.62439923666534, - "enthalpy_of_reaction_pred": -52.22403402344207, - "enthalpy_of_reaction_ref": -45.05881324867369, - "enthalpy_of_reaction_abs_error": 7.165220774768386 - }, - "003419": { - "activation_energy_pred": 123.4550041036855, - "activation_energy_ref": 143.25899196023238, - "activation_energy_abs_error": 19.803987856546883, - "enthalpy_of_reaction_pred": 95.6877622102329, - "enthalpy_of_reaction_ref": 97.76580581360031, - "enthalpy_of_reaction_abs_error": 2.078043603367405 - }, - "010832": { - "activation_energy_pred": 129.26518123951973, - "activation_energy_ref": 133.12913531746017, - "activation_energy_abs_error": 3.863954077940434, - "enthalpy_of_reaction_pred": 43.57632851888775, - "enthalpy_of_reaction_ref": 41.44392080878606, - "enthalpy_of_reaction_abs_error": 2.1324077101016883 - }, - "000892": { - "activation_energy_pred": 63.57414749811869, - "activation_energy_ref": 66.57372465313529, - "activation_energy_abs_error": 2.9995771550165955, - "enthalpy_of_reaction_pred": 34.16294075618498, - "enthalpy_of_reaction_ref": 31.033039956877474, - "enthalpy_of_reaction_abs_error": 3.1299007993075065 - }, - "001940": { - "activation_energy_pred": 80.30655684671365, - "activation_energy_ref": 79.2063148902962, - "activation_energy_abs_error": 1.1002419564174488, - "enthalpy_of_reaction_pred": 32.451415708404966, - "enthalpy_of_reaction_ref": 32.13857223984087, - "enthalpy_of_reaction_abs_error": 0.31284346856409684 - }, - "006359": { - "activation_energy_pred": 123.86036529921694, - "activation_energy_ref": 124.41716759212431, - "activation_energy_abs_error": 0.5568022929073777, - "enthalpy_of_reaction_pred": 30.086808734515216, - "enthalpy_of_reaction_ref": 30.357677325315308, - "enthalpy_of_reaction_abs_error": 0.2708685908000916 - }, - "009311": { - "activation_energy_pred": 65.21811234662891, - "activation_energy_ref": 66.81612458871678, - "activation_energy_abs_error": 1.5980122420878615, - "enthalpy_of_reaction_pred": -12.386036529933335, - "enthalpy_of_reaction_ref": -10.810981128917774, - "enthalpy_of_reaction_abs_error": 1.575055401015561 - }, - "011128": { - "activation_energy_pred": 106.67755462223431, - "activation_energy_ref": 129.52497856022092, - "activation_energy_abs_error": 22.847423937986605, - "enthalpy_of_reaction_pred": -2.161926376138581, - "enthalpy_of_reaction_ref": -1.3741914810962044, - "enthalpy_of_reaction_abs_error": 0.7877348950423766 - }, - "008839": { - "activation_energy_pred": 54.43100053240778, - "activation_energy_ref": 55.204100662638666, - "activation_energy_abs_error": 0.7731001302308869, - "enthalpy_of_reaction_pred": 30.266969265852822, - "enthalpy_of_reaction_ref": 27.623882891144603, - "enthalpy_of_reaction_abs_error": 2.6430863747082185 - }, - "011914": { - "activation_energy_pred": 93.86363683038508, - "activation_energy_ref": 94.37371311435709, - "activation_energy_abs_error": 0.5100762839720119, - "enthalpy_of_reaction_pred": 22.328645853500348, - "enthalpy_of_reaction_ref": 23.730932416568976, - "enthalpy_of_reaction_abs_error": 1.4022865630686283 - }, - "007871": { - "activation_energy_pred": 62.87602543915273, - "activation_energy_ref": 64.63139075864456, - "activation_energy_abs_error": 1.7553653194918297, - "enthalpy_of_reaction_pred": 25.89807638071943, - "enthalpy_of_reaction_ref": 28.276983244431904, - "enthalpy_of_reaction_abs_error": 2.378906863712473 - }, - "008005": { - "activation_energy_pred": 81.01593893888639, - "activation_energy_ref": 83.9150469158485, - "activation_energy_abs_error": 2.8991079769621138, - "enthalpy_of_reaction_pred": 0.34906102949753404, - "enthalpy_of_reaction_ref": 1.4988828173663933, - "enthalpy_of_reaction_abs_error": 1.1498217878688592 - }, - "000268": { - "activation_energy_pred": 70.92694918360212, - "activation_energy_ref": 75.43312051569228, - "activation_energy_abs_error": 4.506171332090162, - "enthalpy_of_reaction_pred": 55.16290269099409, - "enthalpy_of_reaction_ref": 57.84663715030183, - "enthalpy_of_reaction_abs_error": 2.6837344593077432 - }, - "001188": { - "activation_energy_pred": 74.73284040825092, - "activation_energy_ref": 79.82975299732061, - "activation_energy_abs_error": 5.096912589069689, - "enthalpy_of_reaction_pred": 60.03849707049085, - "enthalpy_of_reaction_ref": 56.99360682661063, - "enthalpy_of_reaction_abs_error": 3.044890243880218 - }, - "000866": { - "activation_energy_pred": 89.51726401169435, - "activation_energy_ref": 91.42115169181488, - "activation_energy_abs_error": 1.9038876801205333, - "enthalpy_of_reaction_pred": 51.16559090177179, - "enthalpy_of_reaction_ref": 51.42956956734997, - "enthalpy_of_reaction_abs_error": 0.26397866557817906 - }, - "005528": { - "activation_energy_pred": 68.22454121345072, - "activation_energy_ref": 71.63416963914642, - "activation_energy_abs_error": 3.4096284256957006, - "enthalpy_of_reaction_pred": 24.70451286059688, - "enthalpy_of_reaction_ref": 27.41815008976846, - "enthalpy_of_reaction_abs_error": 2.7136372291715816 - }, - "008237": { - "activation_energy_pred": 89.06686268333578, - "activation_energy_ref": 89.90562418624177, - "activation_energy_abs_error": 0.8387615029059816, - "enthalpy_of_reaction_pred": 71.11836974817561, - "enthalpy_of_reaction_ref": 72.21782320766943, - "enthalpy_of_reaction_abs_error": 1.099453459493816 - }, - "005970": { - "activation_energy_pred": 106.20463322746218, - "activation_energy_ref": 107.87360003983486, - "activation_energy_abs_error": 1.6689668123726733, - "enthalpy_of_reaction_pred": 74.15857871458866, - "enthalpy_of_reaction_ref": 72.95664323450183, - "enthalpy_of_reaction_abs_error": 1.2019354800868314 - }, - "008653": { - "activation_energy_pred": 63.10122610331746, - "activation_energy_ref": 71.3418529581977, - "activation_energy_abs_error": 8.240626854880247, - "enthalpy_of_reaction_pred": 59.04761414809036, - "enthalpy_of_reaction_ref": 58.72977393423207, - "enthalpy_of_reaction_abs_error": 0.31784021385828964 - }, - "009781": { - "activation_energy_pred": 122.1601002846437, - "activation_energy_ref": 123.2758618738444, - "activation_energy_abs_error": 1.1157615892007016, - "enthalpy_of_reaction_pred": 47.88892123795813, - "enthalpy_of_reaction_ref": 46.032829590840265, - "enthalpy_of_reaction_abs_error": 1.8560916471178643 - }, - "002369": { - "activation_energy_pred": 68.12320091456058, - "activation_energy_ref": 69.62037063849857, - "activation_energy_abs_error": 1.4971697239379864, - "enthalpy_of_reaction_pred": 62.67334484140156, - "enthalpy_of_reaction_ref": 64.28981922937965, - "enthalpy_of_reaction_abs_error": 1.6164743879780872 - }, - "007429": { - "activation_energy_pred": 67.33499858991127, - "activation_energy_ref": 68.15198264693026, - "activation_energy_abs_error": 0.816984057018999, - "enthalpy_of_reaction_pred": 65.60095347571769, - "enthalpy_of_reaction_ref": 65.50790480777505, - "enthalpy_of_reaction_abs_error": 0.09304866794263944 - }, - "002967": { - "activation_energy_pred": 89.39340364639065, - "activation_energy_ref": 104.82823950765305, - "activation_energy_abs_error": 15.4348358612624, - "enthalpy_of_reaction_pred": 42.48410529762623, - "enthalpy_of_reaction_ref": 39.70687424662174, - "enthalpy_of_reaction_abs_error": 2.7772310510044917 - }, - "008461": { - "activation_energy_pred": 82.82880428552744, - "activation_energy_ref": 85.37522382065072, - "activation_energy_abs_error": 2.5464195351232775, - "enthalpy_of_reaction_pred": 70.64544835337438, - "enthalpy_of_reaction_ref": 69.18492645642255, - "enthalpy_of_reaction_abs_error": 1.4605218969518319 - }, - "003089": { - "activation_energy_pred": 113.320974215545, - "activation_energy_ref": 112.9097895892919, - "activation_energy_abs_error": 0.41118462625308894, - "enthalpy_of_reaction_pred": 37.000469124817755, - "enthalpy_of_reaction_ref": 33.84833946012077, - "enthalpy_of_reaction_abs_error": 3.152129664696986 - }, - "006366": { - "activation_energy_pred": 91.60037015535636, - "activation_energy_ref": 92.39241000442416, - "activation_energy_abs_error": 0.7920398490678053, - "enthalpy_of_reaction_pred": 18.455194429581752, - "enthalpy_of_reaction_ref": 19.964948000066215, - "enthalpy_of_reaction_abs_error": 1.5097535704844631 - }, - "010203": { - "activation_energy_pred": 46.63905755177257, - "activation_energy_ref": 48.20904146609246, - "activation_energy_abs_error": 1.5699839143198915, - "enthalpy_of_reaction_pred": 7.90454331273213, - "enthalpy_of_reaction_ref": 9.785091153142275, - "enthalpy_of_reaction_abs_error": 1.880547840410145 - }, - "003614": { - "activation_energy_pred": 47.26961941146874, - "activation_energy_ref": 46.21561970532639, - "activation_energy_abs_error": 1.0539997061423492, - "enthalpy_of_reaction_pred": 12.82517782508512, - "enthalpy_of_reaction_ref": 9.414167367329355, - "enthalpy_of_reaction_abs_error": 3.411010457755765 - }, - "000091": { - "activation_energy_pred": 71.8615319399396, - "activation_energy_ref": 73.73383257773821, - "activation_energy_abs_error": 1.8723006377986167, - "enthalpy_of_reaction_pred": 71.79397174069891, - "enthalpy_of_reaction_ref": 71.03537627554033, - "enthalpy_of_reaction_abs_error": 0.758595465158578 - }, - "001143": { - "activation_energy_pred": 71.26475017986377, - "activation_energy_ref": 74.41535107701202, - "activation_energy_abs_error": 3.1506008971482515, - "enthalpy_of_reaction_pred": 25.503975218423875, - "enthalpy_of_reaction_ref": 30.368187481100904, - "enthalpy_of_reaction_abs_error": 4.864212262677029 - }, - "004431": { - "activation_energy_pred": 60.624018797359895, - "activation_energy_ref": 63.34594768815441, - "activation_energy_abs_error": 2.7219288907945156, - "enthalpy_of_reaction_pred": -21.934544691146584, - "enthalpy_of_reaction_ref": -22.68852639218676, - "enthalpy_of_reaction_abs_error": 0.7539817010401748 - }, - "001371": { - "activation_energy_pred": 80.66687790938886, - "activation_energy_ref": 83.36408395404578, - "activation_energy_abs_error": 2.697206044656923, - "enthalpy_of_reaction_pred": 32.45141570837586, - "enthalpy_of_reaction_ref": 33.16437041093013, - "enthalpy_of_reaction_abs_error": 0.7129547025542706 - }, - "004603": { - "activation_energy_pred": 40.558639618888265, - "activation_energy_ref": 43.17808427877026, - "activation_energy_abs_error": 2.6194446598819923, - "enthalpy_of_reaction_pred": 35.896985870349454, - "enthalpy_of_reaction_ref": 34.97681581045617, - "enthalpy_of_reaction_abs_error": 0.9201700598932803 - }, - "009920": { - "activation_energy_pred": 86.52209517810843, - "activation_energy_ref": 88.1496291604999, - "activation_energy_abs_error": 1.6275339823914692, - "enthalpy_of_reaction_pred": 25.2449944546388, - "enthalpy_of_reaction_ref": 24.774942919932073, - "enthalpy_of_reaction_abs_error": 0.47005153470672667 - }, - "006154": { - "activation_energy_pred": 73.05509546012036, - "activation_energy_ref": 75.35663100413512, - "activation_energy_abs_error": 2.3015355440147687, - "enthalpy_of_reaction_pred": 9.503468028415227, - "enthalpy_of_reaction_ref": 11.084643146081362, - "enthalpy_of_reaction_abs_error": 1.5811751176661346 - }, - "007086": { - "activation_energy_pred": 72.17681286978768, - "activation_energy_ref": 74.11320452330983, - "activation_energy_abs_error": 1.9363916535221506, - "enthalpy_of_reaction_pred": 10.697031548566883, - "enthalpy_of_reaction_ref": 12.227032635943033, - "enthalpy_of_reaction_abs_error": 1.5300010873761494 - }, - "010031": { - "activation_energy_pred": 59.340375011524884, - "activation_energy_ref": 61.372971691482235, - "activation_energy_abs_error": 2.0325966799573507, - "enthalpy_of_reaction_pred": -12.791397725435672, - "enthalpy_of_reaction_ref": -13.971009851666167, - "enthalpy_of_reaction_abs_error": 1.179612126230495 - }, - "006968": { - "activation_energy_pred": 53.3725574107666, - "activation_energy_ref": 51.41429837184842, - "activation_energy_abs_error": 1.958259038918186, - "enthalpy_of_reaction_pred": 34.455701619619504, - "enthalpy_of_reaction_ref": 32.19180687860353, - "enthalpy_of_reaction_abs_error": 2.2638947410159744 - }, - "003426": { - "activation_energy_pred": 113.74885547749, - "activation_energy_ref": 118.29249399920809, - "activation_energy_abs_error": 4.543638521718094, - "enthalpy_of_reaction_pred": 83.21164541464532, - "enthalpy_of_reaction_ref": 84.6806602156139, - "enthalpy_of_reaction_abs_error": 1.46901480096858 - }, - "001715": { - "activation_energy_pred": 130.1434638298524, - "activation_energy_ref": 129.99932280619396, - "activation_energy_abs_error": 0.14414102365844883, - "enthalpy_of_reaction_pred": 31.573133118101396, - "enthalpy_of_reaction_ref": 31.50440522719873, - "enthalpy_of_reaction_abs_error": 0.06872789090266451 - }, - "004267": { - "activation_energy_pred": 59.79077633988345, - "activation_energy_ref": 61.63447759553674, - "activation_energy_abs_error": 1.8437012556532864, - "enthalpy_of_reaction_pred": 50.095887746923836, - "enthalpy_of_reaction_ref": 45.903290304820985, - "enthalpy_of_reaction_abs_error": 4.192597442102851 - }, - "010455": { - "activation_energy_pred": 75.21702183622983, - "activation_energy_ref": 78.80055498000002, - "activation_energy_abs_error": 3.5835331437701825, - "enthalpy_of_reaction_pred": -0.09008026568335481, - "enthalpy_of_reaction_ref": -0.28648580037406646, - "enthalpy_of_reaction_abs_error": 0.19640553469071165 - }, - "011587": { - "activation_energy_pred": 80.32907691312721, - "activation_energy_ref": 71.32805396264303, - "activation_energy_abs_error": 9.001022950484185, - "enthalpy_of_reaction_pred": 8.309904508234467, - "enthalpy_of_reaction_ref": 5.650720410834765, - "enthalpy_of_reaction_abs_error": 2.6591840973997023 - }, - "006530": { - "activation_energy_pred": 86.54461524452199, - "activation_energy_ref": 89.1748107408057, - "activation_energy_abs_error": 2.6301954962837044, - "enthalpy_of_reaction_pred": 19.72757818220998, - "enthalpy_of_reaction_ref": 17.023060199513566, - "enthalpy_of_reaction_abs_error": 2.704517982696416 - }, - "003042": { - "activation_energy_pred": 92.51243284530938, - "activation_energy_ref": 94.32359060875024, - "activation_energy_abs_error": 1.8111577634408604, - "enthalpy_of_reaction_pred": 37.67607111739926, - "enthalpy_of_reaction_ref": 38.76681244088104, - "enthalpy_of_reaction_abs_error": 1.0907413234817795 - }, - "009578": { - "activation_energy_pred": 98.05236918412265, - "activation_energy_ref": 112.28842816207907, - "activation_energy_abs_error": 14.236058977956418, - "enthalpy_of_reaction_pred": -8.08470384409884, - "enthalpy_of_reaction_ref": -6.235426375467796, - "enthalpy_of_reaction_abs_error": 1.849277468631044 - }, - "002190": { - "activation_energy_pred": 95.05720035053673, - "activation_energy_ref": 98.31225936691044, - "activation_energy_abs_error": 3.255059016373707, - "enthalpy_of_reaction_pred": 45.87337529353681, - "enthalpy_of_reaction_ref": 45.17814690922387, - "enthalpy_of_reaction_abs_error": 0.6952283843129408 - }, - "010667": { - "activation_energy_pred": 56.61544697493082, - "activation_energy_ref": 74.16403329087188, - "activation_energy_abs_error": 17.548586315941066, - "enthalpy_of_reaction_pred": 13.061638522456633, - "enthalpy_of_reaction_ref": 12.830691331328126, - "enthalpy_of_reaction_abs_error": 0.23094719112850726 - }, - "006702": { - "activation_energy_pred": 90.80090779752936, - "activation_energy_ref": 90.50703200529097, - "activation_energy_abs_error": 0.29387579223839566, - "enthalpy_of_reaction_pred": 89.04434261692222, - "enthalpy_of_reaction_ref": 86.70582259673392, - "enthalpy_of_reaction_abs_error": 2.338520020188298 - }, - "008698": { - "activation_energy_pred": 60.55645859811921, - "activation_energy_ref": 60.237742586410604, - "activation_energy_abs_error": 0.3187160117086023, - "enthalpy_of_reaction_pred": 30.312009398679947, - "enthalpy_of_reaction_ref": 30.80992288471316, - "enthalpy_of_reaction_abs_error": 0.4979134860332124 - }, - "003270": { - "activation_energy_pred": 115.1563596286287, - "activation_energy_ref": 122.43150147169945, - "activation_energy_abs_error": 7.275141843070742, - "enthalpy_of_reaction_pred": 26.06697687887936, - "enthalpy_of_reaction_ref": 25.2669561378425, - "enthalpy_of_reaction_abs_error": 0.8000207410368603 - }, - "001527": { - "activation_energy_pred": 76.33176512393402, - "activation_energy_ref": 75.8163148095773, - "activation_energy_abs_error": 0.5154503143567126, - "enthalpy_of_reaction_pred": 72.7848546630994, - "enthalpy_of_reaction_ref": 73.65733804611955, - "enthalpy_of_reaction_abs_error": 0.8724833830201533 - }, - "004869": { - "activation_energy_pred": 71.74893160787178, - "activation_energy_ref": 73.91126269483357, - "activation_energy_abs_error": 2.1623310869617853, - "enthalpy_of_reaction_pred": 8.82786603589193, - "enthalpy_of_reaction_ref": 10.111722811940126, - "enthalpy_of_reaction_abs_error": 1.2838567760481965 - }, - "005187": { - "activation_energy_pred": 98.4577303796832, - "activation_energy_ref": 99.77107281927601, - "activation_energy_abs_error": 1.313342439592816, - "enthalpy_of_reaction_pred": 91.44272969046142, - "enthalpy_of_reaction_ref": 90.89021889452124, - "enthalpy_of_reaction_abs_error": 0.5525107959401794 - }, - "004055": { - "activation_energy_pred": 69.18164403620176, - "activation_energy_ref": 72.76481961942045, - "activation_energy_abs_error": 3.58317558321869, - "enthalpy_of_reaction_pred": 53.84547880553873, - "enthalpy_of_reaction_ref": 49.65636735392036, - "enthalpy_of_reaction_abs_error": 4.189111451618373 - }, - "000633": { - "activation_energy_pred": 105.47273106887587, - "activation_energy_ref": 112.75112765241647, - "activation_energy_abs_error": 7.278396583540598, - "enthalpy_of_reaction_pred": -30.075548701308435, - "enthalpy_of_reaction_ref": -31.040725127852056, - "enthalpy_of_reaction_abs_error": 0.9651764265436213 - }, - "005341": { - "activation_energy_pred": 95.10224048339296, - "activation_energy_ref": 100.57376922937692, - "activation_energy_abs_error": 5.47152874598396, - "enthalpy_of_reaction_pred": 30.312009398679947, - "enthalpy_of_reaction_ref": 33.28621975687565, - "enthalpy_of_reaction_abs_error": 2.9742103581957053 - }, - "004293": { - "activation_energy_pred": 89.53978407810791, - "activation_energy_ref": 90.91906418625149, - "activation_energy_abs_error": 1.3792801081435755, - "enthalpy_of_reaction_pred": 38.80207443825202, - "enthalpy_of_reaction_ref": 31.14462268349598, - "enthalpy_of_reaction_abs_error": 7.657451754756039 - }, - "007416": { - "activation_energy_pred": 123.16224324025097, - "activation_energy_ref": 127.2431833879964, - "activation_energy_abs_error": 4.080940147745423, - "enthalpy_of_reaction_pred": 114.8523387319874, - "enthalpy_of_reaction_ref": 116.93000067482353, - "enthalpy_of_reaction_abs_error": 2.07766194283613 - }, - "002958": { - "activation_energy_pred": 71.56877107653418, - "activation_energy_ref": 73.4102014809323, - "activation_energy_abs_error": 1.8414304043981247, - "enthalpy_of_reaction_pred": 14.210161909781164, - "enthalpy_of_reaction_ref": 16.23092069462291, - "enthalpy_of_reaction_abs_error": 2.020758784841746 - }, - "011573": { - "activation_energy_pred": 100.30437582591549, - "activation_energy_ref": 101.90139003380318, - "activation_energy_abs_error": 1.597014207887696, - "enthalpy_of_reaction_pred": 37.90127178153489, - "enthalpy_of_reaction_ref": 39.00551302000531, - "enthalpy_of_reaction_abs_error": 1.104241238470422 - }, - "002164": { - "activation_energy_pred": 121.04535699696862, - "activation_energy_ref": 124.51468030177057, - "activation_energy_abs_error": 3.4693233048019465, - "enthalpy_of_reaction_pred": 0.6530819261388388, - "enthalpy_of_reaction_ref": 1.0976089721370954, - "enthalpy_of_reaction_abs_error": 0.44452704599825665 - }, - "010693": { - "activation_energy_pred": 93.25559503707336, - "activation_energy_ref": 96.19209594550193, - "activation_energy_abs_error": 2.9365009084285703, - "enthalpy_of_reaction_pred": 64.8577912839246, - "enthalpy_of_reaction_ref": 63.208734714542516, - "enthalpy_of_reaction_abs_error": 1.6490565693820827 - }, - "007624": { - "activation_energy_pred": 89.6073442773777, - "activation_energy_ref": 91.01421946837218, - "activation_energy_abs_error": 1.4068751909944694, - "enthalpy_of_reaction_pred": 47.08945888013113, - "enthalpy_of_reaction_ref": 51.14756167444284, - "enthalpy_of_reaction_abs_error": 4.058102794311708 - }, - "011741": { - "activation_energy_pred": 84.74300993105862, - "activation_energy_ref": 86.56496661700658, - "activation_energy_abs_error": 1.8219566859479528, - "enthalpy_of_reaction_pred": 50.10714778013062, - "enthalpy_of_reaction_ref": 49.92705566660152, - "enthalpy_of_reaction_abs_error": 0.18009211352909915 - }, - "003284": { - "activation_energy_pred": 104.36924781437847, - "activation_energy_ref": 108.14587431991822, - "activation_energy_abs_error": 3.7766265055397525, - "enthalpy_of_reaction_pred": 54.611161063745385, - "enthalpy_of_reaction_ref": 48.7047717361711, - "enthalpy_of_reaction_abs_error": 5.9063893275742885 - }, - "002356": { - "activation_energy_pred": 69.94732629440841, - "activation_energy_ref": 75.99588918918744, - "activation_energy_abs_error": 6.048562894779025, - "enthalpy_of_reaction_pred": 19.52489758442971, - "enthalpy_of_reaction_ref": 22.461286771140294, - "enthalpy_of_reaction_abs_error": 2.936389186710585 - }, - "000401": { - "activation_energy_pred": 57.04332823690493, - "activation_energy_ref": 57.11088972352445, - "activation_energy_abs_error": 0.06756148661952466, - "enthalpy_of_reaction_pred": 8.03966371124261, - "enthalpy_of_reaction_ref": 7.04665195682901, - "enthalpy_of_reaction_abs_error": 0.993011754413601 - }, - "005173": { - "activation_energy_pred": 127.89145718803047, - "activation_energy_ref": 130.75387229863554, - "activation_energy_abs_error": 2.8624151106050704, - "enthalpy_of_reaction_pred": 90.86846799679915, - "enthalpy_of_reaction_ref": 93.61221351547283, - "enthalpy_of_reaction_abs_error": 2.743745518673677 - }, - "006392": { - "activation_energy_pred": 75.89262382878223, - "activation_energy_ref": 76.36366519934381, - "activation_energy_abs_error": 0.47104137056157924, - "enthalpy_of_reaction_pred": 28.285203421051847, - "enthalpy_of_reaction_ref": 29.33005429399782, - "enthalpy_of_reaction_abs_error": 1.0448508729459718 - }, - "011325": { - "activation_energy_pred": 79.27063379151514, - "activation_energy_ref": 76.85857362032402, - "activation_energy_abs_error": 2.412060171191115, - "enthalpy_of_reaction_pred": 53.01223634806229, - "enthalpy_of_reaction_ref": 49.76137748375186, - "enthalpy_of_reaction_abs_error": 3.2508588643104304 - }, - "007240": { - "activation_energy_pred": 100.01161496251007, - "activation_energy_ref": 102.15327295495081, - "activation_energy_abs_error": 2.1416579924407415, - "enthalpy_of_reaction_pred": 68.03312064890633, - "enthalpy_of_reaction_ref": 56.111133257392794, - "enthalpy_of_reaction_abs_error": 11.92198739151354 - }, - "002732": { - "activation_energy_pred": 100.64217682220624, - "activation_energy_ref": 133.10016521406942, - "activation_energy_abs_error": 32.45798839186318, - "enthalpy_of_reaction_pred": 76.82720658514882, - "enthalpy_of_reaction_ref": 87.05839235856547, - "enthalpy_of_reaction_abs_error": 10.231185773416655 - }, - "008208": { - "activation_energy_pred": 99.67381396621931, - "activation_energy_ref": 97.86574045877205, - "activation_energy_abs_error": 1.8080735074472614, - "enthalpy_of_reaction_pred": 82.62612368777627, - "enthalpy_of_reaction_ref": 80.04845466197003, - "enthalpy_of_reaction_abs_error": 2.5776690258062445 - }, - "000065": { - "activation_energy_pred": 104.09900701738661, - "activation_energy_ref": 105.133450503723, - "activation_energy_abs_error": 1.0344434863363858, - "enthalpy_of_reaction_pred": 32.02353444645996, - "enthalpy_of_reaction_ref": 30.226534438872477, - "enthalpy_of_reaction_abs_error": 1.797000007587485 - }, - "000859": { - "activation_energy_pred": 67.12105795895332, - "activation_energy_ref": 70.68975542779663, - "activation_energy_abs_error": 3.568697468843311, - "enthalpy_of_reaction_pred": 4.1549522541463375, - "enthalpy_of_reaction_ref": 3.7555494990956504, - "enthalpy_of_reaction_abs_error": 0.3994027550506871 - }, - "005517": { - "activation_energy_pred": 94.69687928783242, - "activation_energy_ref": 97.0447015708778, - "activation_energy_abs_error": 2.3478222830453888, - "enthalpy_of_reaction_pred": 87.26525736990152, - "enthalpy_of_reaction_ref": 88.07164216041565, - "enthalpy_of_reaction_abs_error": 0.8063847905141301 - }, - "000257": { - "activation_energy_pred": 57.43742939920048, - "activation_energy_ref": 60.87886654533213, - "activation_energy_abs_error": 3.4414371461316478, - "enthalpy_of_reaction_pred": 18.883075691526756, - "enthalpy_of_reaction_ref": 19.722347324161092, - "enthalpy_of_reaction_abs_error": 0.8392716326343361 - }, - "001385": { - "activation_energy_pred": 112.521511857718, - "activation_energy_ref": 115.94185645939433, - "activation_energy_abs_error": 3.4203446016763337, - "enthalpy_of_reaction_pred": 68.55108217650559, - "enthalpy_of_reaction_ref": 67.00174916349351, - "enthalpy_of_reaction_abs_error": 1.549333013012074 - }, - "005725": { - "activation_energy_pred": 71.47869081085082, - "activation_energy_ref": 72.9641709633579, - "activation_energy_abs_error": 1.4854801525070798, - "enthalpy_of_reaction_pred": 65.04921184849809, - "enthalpy_of_reaction_ref": 65.28378215167322, - "enthalpy_of_reaction_abs_error": 0.23457030317513272 - }, - "011117": { - "activation_energy_pred": 60.747879162663594, - "activation_energy_ref": 68.05658558543655, - "activation_energy_abs_error": 7.308706422772957, - "enthalpy_of_reaction_pred": -3.7495910586148966, - "enthalpy_of_reaction_ref": -0.8376081494498067, - "enthalpy_of_reaction_abs_error": 2.91198290916509 - }, - "007072": { - "activation_energy_pred": 55.1516426577582, - "activation_energy_ref": 55.11792422490544, - "activation_energy_abs_error": 0.033718432852765545, - "enthalpy_of_reaction_pred": 13.286839186650468, - "enthalpy_of_reaction_ref": 14.766417927807197, - "enthalpy_of_reaction_abs_error": 1.479578741156729 - }, - "008806": { - "activation_energy_pred": 75.6674231646175, - "activation_energy_ref": 76.30818903405452, - "activation_energy_abs_error": 0.6407658694370184, - "enthalpy_of_reaction_pred": 55.827244650310604, - "enthalpy_of_reaction_ref": 54.62719884476974, - "enthalpy_of_reaction_abs_error": 1.2000458055408671 - }, - "002500": { - "activation_energy_pred": 207.07201071386226, - "activation_energy_ref": 214.45680872083176, - "activation_energy_abs_error": 7.384798006969504, - "enthalpy_of_reaction_pred": 154.54395579377888, - "enthalpy_of_reaction_ref": 159.84574960742611, - "enthalpy_of_reaction_abs_error": 5.301793813647237 - }, - "010294": { - "activation_energy_pred": 106.09203289536526, - "activation_energy_ref": 88.08528440413647, - "activation_energy_abs_error": 18.00674849122879, - "enthalpy_of_reaction_pred": 43.03584692484583, - "enthalpy_of_reaction_ref": 42.60329710494261, - "enthalpy_of_reaction_abs_error": 0.4325498199032154 - }, - "007223": { - "activation_energy_pred": 56.097485447331565, - "activation_energy_ref": 58.82666057773167, - "activation_energy_abs_error": 2.729175130400108, - "enthalpy_of_reaction_pred": 25.109874056099216, - "enthalpy_of_reaction_ref": 26.542035011108965, - "enthalpy_of_reaction_abs_error": 1.4321609550097492 - }, - "011346": { - "activation_energy_pred": 102.45504216884729, - "activation_energy_ref": 107.12909383617807, - "activation_energy_abs_error": 4.674051667330787, - "enthalpy_of_reaction_pred": 78.02077010530047, - "enthalpy_of_reaction_ref": 79.72224732517498, - "enthalpy_of_reaction_abs_error": 1.701477219874505 - }, - "003683": { - "activation_energy_pred": 124.61478752421681, - "activation_energy_ref": 124.00829423093819, - "activation_energy_abs_error": 0.6064932932786178, - "enthalpy_of_reaction_pred": 97.1628265606414, - "enthalpy_of_reaction_ref": 99.91115890760557, - "enthalpy_of_reaction_abs_error": 2.748332346964162 - }, - "002751": { - "activation_energy_pred": 78.27975086908555, - "activation_energy_ref": 81.26048546447419, - "activation_energy_abs_error": 2.9807345953886397, - "enthalpy_of_reaction_pred": 47.979001503641484, - "enthalpy_of_reaction_ref": 51.081757519365055, - "enthalpy_of_reaction_abs_error": 3.102756015723571 - }, - "000006": { - "activation_energy_pred": 74.59772000974044, - "activation_energy_ref": 77.39431062992662, - "activation_energy_abs_error": 2.79659062018618, - "enthalpy_of_reaction_pred": 8.839126069069607, - "enthalpy_of_reaction_ref": 9.645403031259775, - "enthalpy_of_reaction_abs_error": 0.806276962190168 - }, - "005574": { - "activation_energy_pred": 65.69103374143015, - "activation_energy_ref": 83.68441391192027, - "activation_energy_abs_error": 17.993380170490127, - "enthalpy_of_reaction_pred": -10.83215194704826, - "enthalpy_of_reaction_ref": -10.354137368529337, - "enthalpy_of_reaction_abs_error": 0.47801457851892337 - }, - "000234": { - "activation_energy_pred": 58.2256317238207, - "activation_energy_ref": 60.924495518556796, - "activation_energy_abs_error": 2.6988637947360985, - "enthalpy_of_reaction_pred": 47.55112024169648, - "enthalpy_of_reaction_ref": 51.278095311979996, - "enthalpy_of_reaction_abs_error": 3.7269750702835154 - }, - "005746": { - "activation_energy_pred": 79.94623578403844, - "activation_energy_ref": 86.85924809271819, - "activation_energy_abs_error": 6.913012308679754, - "enthalpy_of_reaction_pred": 18.9168557911471, - "enthalpy_of_reaction_ref": 19.222251972852973, - "enthalpy_of_reaction_abs_error": 0.30539618170587346 - }, - "004694": { - "activation_energy_pred": 70.85938898436143, - "activation_energy_ref": 71.30004225450102, - "activation_energy_abs_error": 0.44065327013959177, - "enthalpy_of_reaction_pred": 48.29428243348957, - "enthalpy_of_reaction_ref": 47.49699770679581, - "enthalpy_of_reaction_abs_error": 0.7972847266937606 - }, - "007011": { - "activation_energy_pred": 73.37037638996844, - "activation_energy_ref": 75.49514656187966, - "activation_energy_abs_error": 2.124770171911223, - "enthalpy_of_reaction_pred": 35.60422500691493, - "enthalpy_of_reaction_ref": 36.59533060636022, - "enthalpy_of_reaction_abs_error": 0.9911055994452909 - }, - "008865": { - "activation_energy_pred": 62.87602543918183, - "activation_energy_ref": 64.05749075766653, - "activation_energy_abs_error": 1.1814653184846975, - "enthalpy_of_reaction_pred": 52.584355086117284, - "enthalpy_of_reaction_ref": 47.54341207086691, - "enthalpy_of_reaction_abs_error": 5.040943015250377 - }, - "011174": { - "activation_energy_pred": 59.4529753436218, - "activation_energy_ref": 61.831866278196685, - "activation_energy_abs_error": 2.3788909345748834, - "enthalpy_of_reaction_pred": 51.54843203088967, - "enthalpy_of_reaction_ref": 52.64625849801814, - "enthalpy_of_reaction_abs_error": 1.0978264671284705 - }, - "008059": { - "activation_energy_pred": 55.10660252493108, - "activation_energy_ref": 57.32120139861945, - "activation_energy_abs_error": 2.2145988736883737, - "enthalpy_of_reaction_pred": 31.100211723300163, - "enthalpy_of_reaction_ref": 27.265440205548657, - "enthalpy_of_reaction_abs_error": 3.8347715177515056 - }, - "002563": { - "activation_energy_pred": 72.09799263734021, - "activation_energy_ref": 74.91831082076533, - "activation_energy_abs_error": 2.8203181834251154, - "enthalpy_of_reaction_pred": 64.80149111789069, - "enthalpy_of_reaction_ref": 68.76310042169644, - "enthalpy_of_reaction_abs_error": 3.9616093038057443 - }, - "011948": { - "activation_energy_pred": 54.701241329399636, - "activation_energy_ref": 57.83706267384696, - "activation_energy_abs_error": 3.135821344447322, - "enthalpy_of_reaction_pred": 0.5630016604554839, - "enthalpy_of_reaction_ref": 1.0213722841290291, - "enthalpy_of_reaction_abs_error": 0.4583706236735452 - }, - "000650": { - "activation_energy_pred": 65.04921184849809, - "activation_energy_ref": 67.64545394323068, - "activation_energy_abs_error": 2.596242094732588, - "enthalpy_of_reaction_pred": 48.63208342975122, - "enthalpy_of_reaction_ref": 49.33073682375834, - "enthalpy_of_reaction_abs_error": 0.698653394007124 - }, - "001782": { - "activation_energy_pred": 87.99715952848783, - "activation_energy_ref": 87.49554192309733, - "activation_energy_abs_error": 0.5016176053904928, - "enthalpy_of_reaction_pred": 19.66001798294019, - "enthalpy_of_reaction_ref": 18.76021067716647, - "enthalpy_of_reaction_abs_error": 0.8998073057737201 - }, - "005322": { - "activation_energy_pred": 122.73436197827687, - "activation_energy_ref": 125.77994210348697, - "activation_energy_abs_error": 3.0455801252101082, - "enthalpy_of_reaction_pred": 81.97304176163743, - "enthalpy_of_reaction_ref": 84.18293452827493, - "enthalpy_of_reaction_abs_error": 2.209892766637495 - }, - "011510": { - "activation_energy_pred": 80.35159697954077, - "activation_energy_ref": 81.85732595587615, - "activation_energy_abs_error": 1.5057289763353765, - "enthalpy_of_reaction_pred": 68.82132297349744, - "enthalpy_of_reaction_ref": 63.53524702100549, - "enthalpy_of_reaction_abs_error": 5.286075952491956 - }, - "007475": { - "activation_energy_pred": 126.42765287085786, - "activation_energy_ref": 134.37009556064731, - "activation_energy_abs_error": 7.942442689789459, - "enthalpy_of_reaction_pred": 45.85085522712325, - "enthalpy_of_reaction_ref": 45.24732813195442, - "enthalpy_of_reaction_abs_error": 0.603527095168829 - }, - "002107": { - "activation_energy_pred": 66.61435646456084, - "activation_energy_ref": 66.44184161932208, - "activation_energy_abs_error": 0.1725148452387657, - "enthalpy_of_reaction_pred": 42.33772486590897, - "enthalpy_of_reaction_ref": 36.10890015179757, - "enthalpy_of_reaction_abs_error": 6.228824714111397 - }, - "006795": { - "activation_energy_pred": 93.14299470500555, - "activation_energy_ref": 92.67984121054178, - "activation_energy_abs_error": 0.46315349446376786, - "enthalpy_of_reaction_pred": 66.07387487051892, - "enthalpy_of_reaction_ref": 59.10993854975095, - "enthalpy_of_reaction_abs_error": 6.963936320767971 - }, - "011722": { - "activation_energy_pred": 84.18000827063224, - "activation_energy_ref": 83.67357763947803, - "activation_energy_abs_error": 0.5064306311542168, - "enthalpy_of_reaction_pred": 42.855686393537326, - "enthalpy_of_reaction_ref": 42.4904990180803, - "enthalpy_of_reaction_abs_error": 0.36518737545702606 - }, - "007647": { - "activation_energy_pred": 97.44432739084004, - "activation_energy_ref": 100.22114336816594, - "activation_energy_abs_error": 2.776815977325896, - "enthalpy_of_reaction_pred": 53.84547880553873, - "enthalpy_of_reaction_ref": 51.54142218577908, - "enthalpy_of_reaction_abs_error": 2.304056619759649 - }, - "002335": { - "activation_energy_pred": 69.96984636082198, - "activation_energy_ref": 70.15299262845656, - "activation_energy_abs_error": 0.18314626763458364, - "enthalpy_of_reaction_pred": -5.258435508614639, - "enthalpy_of_reaction_ref": -1.3960556046222337, - "enthalpy_of_reaction_abs_error": 3.862379903992405 - }, - "000462": { - "activation_energy_pred": 112.98317321928334, - "activation_energy_ref": 116.81759208306903, - "activation_energy_abs_error": 3.834418863785686, - "enthalpy_of_reaction_pred": 84.88939036277588, - "enthalpy_of_reaction_ref": 87.41381917102262, - "enthalpy_of_reaction_abs_error": 2.524428808246739 - }, - "005110": { - "activation_energy_pred": 83.39180594598292, - "activation_energy_ref": 93.18117884229287, - "activation_energy_abs_error": 9.789372896309942, - "enthalpy_of_reaction_pred": 60.3762980667525, - "enthalpy_of_reaction_ref": 61.105883902462665, - "enthalpy_of_reaction_abs_error": 0.7295858357101679 - }, - "001776": { - "activation_energy_pred": 90.58696716654231, - "activation_energy_ref": 94.63920138170943, - "activation_energy_abs_error": 4.052234215167118, - "enthalpy_of_reaction_pred": 19.907738713547587, - "enthalpy_of_reaction_ref": 20.875672107446007, - "enthalpy_of_reaction_abs_error": 0.96793339389842 - }, - "004204": { - "activation_energy_pred": 79.36071405714029, - "activation_energy_ref": 78.48575193720171, - "activation_energy_abs_error": 0.8749621199385729, - "enthalpy_of_reaction_pred": 42.394025031942874, - "enthalpy_of_reaction_ref": 45.80857114173705, - "enthalpy_of_reaction_abs_error": 3.4145461097941734 - }, - "006553": { - "activation_energy_pred": 72.33445333474083, - "activation_energy_ref": 73.02269211827661, - "activation_energy_abs_error": 0.6882387835357804, - "enthalpy_of_reaction_pred": 36.032106268859934, - "enthalpy_of_reaction_ref": 35.41098457953194, - "enthalpy_of_reaction_abs_error": 0.6211216893279925 - }, - "007481": { - "activation_energy_pred": 62.96610570483608, - "activation_energy_ref": 63.95882845070446, - "activation_energy_abs_error": 0.9927227458683774, - "enthalpy_of_reaction_pred": 63.16878630258725, - "enthalpy_of_reaction_ref": 59.73790344718145, - "enthalpy_of_reaction_abs_error": 3.430882855405798 - }, - "010436": { - "activation_energy_pred": 91.52154992290889, - "activation_energy_ref": 94.06139689154224, - "activation_energy_abs_error": 2.5398469686333556, - "enthalpy_of_reaction_pred": 33.23961803302518, - "enthalpy_of_reaction_ref": 34.53910192666808, - "enthalpy_of_reaction_abs_error": 1.2994838936429005 - }, - "003021": { - "activation_energy_pred": 94.98964015126694, - "activation_energy_ref": 97.77289378384012, - "activation_energy_abs_error": 2.783253632573178, - "enthalpy_of_reaction_pred": 18.004793101223186, - "enthalpy_of_reaction_ref": 18.29563813385903, - "enthalpy_of_reaction_abs_error": 0.2908450326358434 - }, - "006761": { - "activation_energy_pred": 97.30920699232956, - "activation_energy_ref": 102.01713515605661, - "activation_energy_abs_error": 4.707928163727047, - "enthalpy_of_reaction_pred": 17.948492935160175, - "enthalpy_of_reaction_ref": 20.69728077139007, - "enthalpy_of_reaction_abs_error": 2.7487878362298943 - }, - "010604": { - "activation_energy_pred": 145.29946852917783, - "activation_energy_ref": 148.6317491530208, - "activation_energy_abs_error": 3.332280623842962, - "enthalpy_of_reaction_pred": 100.2368156267039, - "enthalpy_of_reaction_ref": 101.40708458665176, - "enthalpy_of_reaction_abs_error": 1.1702689599478617 - }, - "009729": { - "activation_energy_pred": 60.51141846526298, - "activation_energy_ref": 60.36414564293227, - "activation_energy_abs_error": 0.14727282233070582, - "enthalpy_of_reaction_pred": 23.51094934041612, - "enthalpy_of_reaction_ref": 17.340977195242886, - "enthalpy_of_reaction_abs_error": 6.169972145173233 - }, - "003213": { - "activation_energy_pred": 85.9253134180326, - "activation_energy_ref": 98.63682570381206, - "activation_energy_abs_error": 12.711512285779463, - "enthalpy_of_reaction_pred": 45.434233998385025, - "enthalpy_of_reaction_ref": 47.33520380750997, - "enthalpy_of_reaction_abs_error": 1.9009698091249447 - }, - "000496": { - "activation_energy_pred": 125.09896895219572, - "activation_energy_ref": 128.0864865622134, - "activation_energy_abs_error": 2.987517610017676, - "enthalpy_of_reaction_pred": 60.3762980667525, - "enthalpy_of_reaction_ref": 60.16895882820245, - "enthalpy_of_reaction_abs_error": 0.20733923855004832 - }, - "001544": { - "activation_energy_pred": 109.67272345583478, - "activation_energy_ref": 112.6126882115932, - "activation_energy_abs_error": 2.9399647557584103, - "enthalpy_of_reaction_pred": 74.03471834929951, - "enthalpy_of_reaction_ref": 72.18614766011888, - "enthalpy_of_reaction_abs_error": 1.848570689180633 - }, - "004036": { - "activation_energy_pred": 46.6165374853299, - "activation_energy_ref": 46.70107099413872, - "activation_energy_abs_error": 0.08453350880881771, - "enthalpy_of_reaction_pred": 9.312047463841736, - "enthalpy_of_reaction_ref": 9.522929878236027, - "enthalpy_of_reaction_abs_error": 0.21088241439429112 - }, - "010260": { - "activation_energy_pred": 105.28131050433149, - "activation_energy_ref": 102.7788110851543, - "activation_energy_abs_error": 2.502499419177184, - "enthalpy_of_reaction_pred": 80.57679764373461, - "enthalpy_of_reaction_ref": 68.92868686260772, - "enthalpy_of_reaction_abs_error": 11.648110781126888 - }, - "006305": { - "activation_energy_pred": 82.89636448476813, - "activation_energy_ref": 85.52486606224556, - "activation_energy_abs_error": 2.6285015774774365, - "enthalpy_of_reaction_pred": 56.390246310736984, - "enthalpy_of_reaction_ref": 52.70214587022201, - "enthalpy_of_reaction_abs_error": 3.6881004405149724 - }, - "003677": { - "activation_energy_pred": 84.78805006391485, - "activation_energy_ref": 87.07062138829497, - "activation_energy_abs_error": 2.2825713243801147, - "enthalpy_of_reaction_pred": 13.624640182912117, - "enthalpy_of_reaction_ref": 14.086581091105472, - "enthalpy_of_reaction_abs_error": 0.4619409081933554 - }, - "001120": { - "activation_energy_pred": 105.28131050433149, - "activation_energy_ref": 107.20825860876357, - "activation_energy_abs_error": 1.9269481044320855, - "enthalpy_of_reaction_pred": 37.180629656184465, - "enthalpy_of_reaction_ref": 38.75668180276989, - "enthalpy_of_reaction_abs_error": 1.5760521465854254 - }, - "005580": { - "activation_energy_pred": 106.12581299501471, - "activation_energy_ref": 110.85647870309185, - "activation_energy_abs_error": 4.73066570807714, - "enthalpy_of_reaction_pred": 83.86472734078416, - "enthalpy_of_reaction_ref": 83.50380621248041, - "enthalpy_of_reaction_abs_error": 0.3609211283037439 - }, - "004452": { - "activation_energy_pred": 54.25084000104107, - "activation_energy_ref": 65.81473584505147, - "activation_energy_abs_error": 11.563895844010403, - "enthalpy_of_reaction_pred": -43.384907954372466, - "enthalpy_of_reaction_ref": -44.3365604126011, - "enthalpy_of_reaction_abs_error": 0.9516524582286365 - }, - "001312": { - "activation_energy_pred": 73.3365962903481, - "activation_energy_ref": 77.04198296117829, - "activation_energy_abs_error": 3.705386670830194, - "enthalpy_of_reaction_pred": 57.76397036225535, - "enthalpy_of_reaction_ref": 74.18893945473246, - "enthalpy_of_reaction_abs_error": 16.424969092477113 - }, - "004660": { - "activation_energy_pred": 64.3060496566759, - "activation_energy_ref": 71.01774495423888, - "activation_energy_abs_error": 6.711695297562983, - "enthalpy_of_reaction_pred": 52.550574986467836, - "enthalpy_of_reaction_ref": 54.0789892062312, - "enthalpy_of_reaction_abs_error": 1.5284142197633628 - }, - "010052": { - "activation_energy_pred": 98.75049124308862, - "activation_energy_ref": 103.42597651673714, - "activation_energy_abs_error": 4.675485273648519, - "enthalpy_of_reaction_pred": 3.0627290328557137, - "enthalpy_of_reaction_ref": 2.7920473287813365, - "enthalpy_of_reaction_abs_error": 0.2706817040743772 - }, - "008891": { - "activation_energy_pred": 92.76015357588767, - "activation_energy_ref": 88.63102196913678, - "activation_energy_abs_error": 4.129131606750889, - "enthalpy_of_reaction_pred": 64.49747022124939, - "enthalpy_of_reaction_ref": 75.66069303045515, - "enthalpy_of_reaction_abs_error": 11.163222809205763 - }, - "009943": { - "activation_energy_pred": 91.09366866096389, - "activation_energy_ref": 95.54581461200723, - "activation_energy_abs_error": 4.452145951043349, - "enthalpy_of_reaction_pred": 22.812827281479258, - "enthalpy_of_reaction_ref": 22.20181449962547, - "enthalpy_of_reaction_abs_error": 0.6110127818537876 - }, - "011180": { - "activation_energy_pred": 61.68246191900107, - "activation_energy_ref": 61.520677752560005, - "activation_energy_abs_error": 0.1617841664410662, - "enthalpy_of_reaction_pred": -9.908829223946668, - "enthalpy_of_reaction_ref": -11.762432858697139, - "enthalpy_of_reaction_abs_error": 1.8536036347504705 - }, - "006137": { - "activation_energy_pred": 89.99018540646648, - "activation_energy_ref": 91.66371101481491, - "activation_energy_abs_error": 1.6735256083484273, - "enthalpy_of_reaction_pred": 70.6904884862306, - "enthalpy_of_reaction_ref": 74.53264859490446, - "enthalpy_of_reaction_abs_error": 3.842160108673852 - }, - "003445": { - "activation_energy_pred": 106.72259475506144, - "activation_energy_ref": 109.17575287123327, - "activation_energy_abs_error": 2.453158116171835, - "enthalpy_of_reaction_pred": 99.47113336846814, - "enthalpy_of_reaction_ref": 97.59841383973253, - "enthalpy_of_reaction_abs_error": 1.8727195287356153 - }, - "002597": { - "activation_energy_pred": 76.99610708326509, - "activation_energy_ref": 79.19501513935393, - "activation_energy_abs_error": 2.1989080560888397, - "enthalpy_of_reaction_pred": -5.810177135863341, - "enthalpy_of_reaction_ref": -5.904883011069614, - "enthalpy_of_reaction_abs_error": 0.09470587520627305 - }, - "005913": { - "activation_energy_pred": 111.81212976554525, - "activation_energy_ref": 115.63556307222461, - "activation_energy_abs_error": 3.8234333066793624, - "enthalpy_of_reaction_pred": 69.51944503246341, - "enthalpy_of_reaction_ref": 64.08030242050881, - "enthalpy_of_reaction_abs_error": 5.439142611954594 - }, - "007678": { - "activation_energy_pred": 51.30071130028227, - "activation_energy_ref": 51.547733362036524, - "activation_energy_abs_error": 0.2470220617542509, - "enthalpy_of_reaction_pred": -22.475026285188505, - "enthalpy_of_reaction_ref": -23.308643405413022, - "enthalpy_of_reaction_abs_error": 0.8336171202245168 - }, - "008630": { - "activation_energy_pred": 88.41378075719695, - "activation_energy_ref": 86.61679143022047, - "activation_energy_abs_error": 1.7969893269764725, - "enthalpy_of_reaction_pred": 45.35541376590845, - "enthalpy_of_reaction_ref": 42.88082909840159, - "enthalpy_of_reaction_abs_error": 2.4745846675068606 - }, - "002904": { - "activation_energy_pred": 98.48025044606766, - "activation_energy_ref": 102.51115552560077, - "activation_energy_abs_error": 4.030905079533113, - "enthalpy_of_reaction_pred": 13.343139352684375, - "enthalpy_of_reaction_ref": 16.766534335853066, - "enthalpy_of_reaction_abs_error": 3.4233949831686914 - }, - "006598": { - "activation_energy_pred": 88.9993024840951, - "activation_energy_ref": 92.17333214782411, - "activation_energy_abs_error": 3.1740296637290157, - "enthalpy_of_reaction_pred": 87.13013697139104, - "enthalpy_of_reaction_ref": 77.76040416178876, - "enthalpy_of_reaction_abs_error": 9.369732809602283 - }, - "002138": { - "activation_energy_pred": 68.03312064887723, - "activation_energy_ref": 70.79199447587598, - "activation_energy_abs_error": 2.7588738269987516, - "enthalpy_of_reaction_pred": -23.691109871782828, - "enthalpy_of_reaction_ref": -22.83892296277918, - "enthalpy_of_reaction_abs_error": 0.8521869090036489 - }, - "008402": { - "activation_energy_pred": 87.49045803406625, - "activation_energy_ref": 88.53494663262973, - "activation_energy_abs_error": 1.0444885985634755, - "enthalpy_of_reaction_pred": 85.46365205646725, - "enthalpy_of_reaction_ref": 87.3395507291716, - "enthalpy_of_reaction_abs_error": 1.875898672704352 - }, - "010099": { - "activation_energy_pred": 68.82132297352655, - "activation_energy_ref": 70.53017845662544, - "activation_energy_abs_error": 1.708855483098887, - "enthalpy_of_reaction_pred": 32.83425683749374, - "enthalpy_of_reaction_ref": 35.30442920769565, - "enthalpy_of_reaction_abs_error": 2.470172370201908 - }, - "009988": { - "activation_energy_pred": 66.32159560112632, - "activation_energy_ref": 70.15882451302605, - "activation_energy_abs_error": 3.8372289118997287, - "enthalpy_of_reaction_pred": -5.4048159403319005, - "enthalpy_of_reaction_ref": -3.382377221423667, - "enthalpy_of_reaction_abs_error": 2.0224387189082336 - }, - "007812": { - "activation_energy_pred": 109.67272345584934, - "activation_energy_ref": 112.4102599377511, - "activation_energy_abs_error": 2.7375364819017705, - "enthalpy_of_reaction_pred": 90.64326733260532, - "enthalpy_of_reaction_ref": 93.82655499351677, - "enthalpy_of_reaction_abs_error": 3.1832876609114464 - }, - "008066": { - "activation_energy_pred": 81.90548156239674, - "activation_energy_ref": 82.69350733715692, - "activation_energy_abs_error": 0.7880257747601718, - "enthalpy_of_reaction_pred": 81.52264043327887, - "enthalpy_of_reaction_ref": 71.57116844327538, - "enthalpy_of_reaction_abs_error": 9.951471990003483 - }, - "005779": { - "activation_energy_pred": 58.473352454428095, - "activation_energy_ref": 61.91380759185995, - "activation_energy_abs_error": 3.4404551374318544, - "enthalpy_of_reaction_pred": 24.52435232923017, - "enthalpy_of_reaction_ref": 24.306892405526014, - "enthalpy_of_reaction_abs_error": 0.2174599237041548 - }, - "000039": { - "activation_energy_pred": 117.1268654402229, - "activation_energy_ref": 121.40025331825018, - "activation_energy_abs_error": 4.273387878027279, - "enthalpy_of_reaction_pred": 28.330243553908076, - "enthalpy_of_reaction_ref": 30.38542679726379, - "enthalpy_of_reaction_abs_error": 2.055183243355714 - }, - "004499": { - "activation_energy_pred": 84.48402916727355, - "activation_energy_ref": 87.95671644000686, - "activation_energy_abs_error": 3.4726872727333102, - "enthalpy_of_reaction_pred": 19.367257119505666, - "enthalpy_of_reaction_ref": 19.268374294042587, - "enthalpy_of_reaction_abs_error": 0.09888282546307892 - }, - "000805": { - "activation_energy_pred": 67.35751865632483, - "activation_energy_ref": 68.91205623064889, - "activation_energy_abs_error": 1.5545375743240584, - "enthalpy_of_reaction_pred": 28.600484350899933, - "enthalpy_of_reaction_ref": 26.021373602270614, - "enthalpy_of_reaction_abs_error": 2.5791107486293186 - }, - "011379": { - "activation_energy_pred": 48.12538193532964, - "activation_energy_ref": 51.494267235073494, - "activation_energy_abs_error": 3.3688852997438516, - "enthalpy_of_reaction_pred": -32.76669663825305, - "enthalpy_of_reaction_ref": -32.587783351773396, - "enthalpy_of_reaction_abs_error": 0.17891328647965565 - }, - "008254": { - "activation_energy_pred": 114.87485879843007, - "activation_energy_ref": 140.8491416873003, - "activation_energy_abs_error": 25.97428288887022, - "enthalpy_of_reaction_pred": 63.28138663468417, - "enthalpy_of_reaction_ref": 59.713467476191, - "enthalpy_of_reaction_abs_error": 3.5679191584931687 - }, - "009386": { - "activation_energy_pred": 76.70334621981601, - "activation_energy_ref": 77.2801479609916, - "activation_energy_abs_error": 0.5768017411755864, - "enthalpy_of_reaction_pred": 18.961895923974225, - "enthalpy_of_reaction_ref": 19.461940440145554, - "enthalpy_of_reaction_abs_error": 0.5000445161713287 - }, - "006108": { - "activation_energy_pred": 74.3725193455466, - "activation_energy_ref": 76.13143574868445, - "activation_energy_abs_error": 1.758916403137846, - "enthalpy_of_reaction_pred": 18.455194429581752, - "enthalpy_of_reaction_ref": 20.404240383853903, - "enthalpy_of_reaction_abs_error": 1.949045954272151 - }, - "008092": { - "activation_energy_pred": 92.33227231394267, - "activation_energy_ref": 92.57467834482668, - "activation_energy_abs_error": 0.24240603088401258, - "enthalpy_of_reaction_pred": 33.1044976345147, - "enthalpy_of_reaction_ref": 31.89731223793933, - "enthalpy_of_reaction_abs_error": 1.207185396575369 - }, - "010851": { - "activation_energy_pred": 82.4234430900251, - "activation_energy_ref": 86.40263789132587, - "activation_energy_abs_error": 3.979194801300764, - "enthalpy_of_reaction_pred": 47.382219743565656, - "enthalpy_of_reaction_ref": 48.65642476847279, - "enthalpy_of_reaction_abs_error": 1.2742050249071326 - }, - "009140": { - "activation_energy_pred": 80.55427757732105, - "activation_energy_ref": 81.17113589978544, - "activation_energy_abs_error": 0.6168583224643953, - "enthalpy_of_reaction_pred": 31.460532786004478, - "enthalpy_of_reaction_ref": 32.4729102794081, - "enthalpy_of_reaction_abs_error": 1.0123774934036192 - }, - "006934": { - "activation_energy_pred": 48.373102665966144, - "activation_energy_ref": 46.9043725101219, - "activation_energy_abs_error": 1.4687301558442414, - "enthalpy_of_reaction_pred": 12.903998057561694, - "enthalpy_of_reaction_ref": 12.905587345332606, - "enthalpy_of_reaction_abs_error": 0.0015892877709120512 - }, - "001923": { - "activation_energy_pred": 97.03896619532316, - "activation_energy_ref": 97.91445615096018, - "activation_energy_abs_error": 0.8754899556370219, - "enthalpy_of_reaction_pred": 24.276631598637323, - "enthalpy_of_reaction_ref": 25.007842927225283, - "enthalpy_of_reaction_abs_error": 0.7312113285879605 - }, - "003648": { - "activation_energy_pred": 29.917908236384392, - "activation_energy_ref": 31.11170680070063, - "activation_energy_abs_error": 1.1937985643162392, - "enthalpy_of_reaction_pred": -0.06756019924068823, - "enthalpy_of_reaction_ref": -1.1386271941883024, - "enthalpy_of_reaction_abs_error": 1.0710669949476141 - }, - "009372": { - "activation_energy_pred": 81.38752003476839, - "activation_energy_ref": 82.87926569682895, - "activation_energy_abs_error": 1.4917456620605662, - "enthalpy_of_reaction_pred": 14.165121776924934, - "enthalpy_of_reaction_ref": 15.005959557835013, - "enthalpy_of_reaction_abs_error": 0.8408377809100784 - }, - "004835": { - "activation_energy_pred": 122.59924157979549, - "activation_energy_ref": 125.62861066919868, - "activation_energy_abs_error": 3.0293690894031897, - "enthalpy_of_reaction_pred": 33.476078730396694, - "enthalpy_of_reaction_ref": 35.535853312700056, - "enthalpy_of_reaction_abs_error": 2.059774582303362 - }, - "004009": { - "activation_energy_pred": 54.18327980177128, - "activation_energy_ref": 56.847767731553176, - "activation_energy_abs_error": 2.664487929781899, - "enthalpy_of_reaction_pred": 6.350658729876159, - "enthalpy_of_reaction_ref": 7.4864679972524755, - "enthalpy_of_reaction_abs_error": 1.1358092673763167 - }, - "009716": { - "activation_energy_pred": 80.50923744446482, - "activation_energy_ref": 83.13659288999042, - "activation_energy_abs_error": 2.627355445525609, - "enthalpy_of_reaction_pred": 4.166212287324015, - "enthalpy_of_reaction_ref": 3.71719881973695, - "enthalpy_of_reaction_abs_error": 0.44901346758706495 - }, - "003822": { - "activation_energy_pred": 89.14568291578325, - "activation_energy_ref": 92.67572807430406, - "activation_energy_abs_error": 3.5300451585208066, - "enthalpy_of_reaction_pred": 50.71518957341323, - "enthalpy_of_reaction_ref": 38.68404745828593, - "enthalpy_of_reaction_abs_error": 12.031142115127295 - }, - "010409": { - "activation_energy_pred": 137.34988508358947, - "activation_energy_ref": 141.5429776951205, - "activation_energy_abs_error": 4.1930926115310285, - "enthalpy_of_reaction_pred": 82.62612368777627, - "enthalpy_of_reaction_ref": 80.0296053448692, - "enthalpy_of_reaction_abs_error": 2.596518342907075 - }, - "009524": { - "activation_energy_pred": 89.62986434379127, - "activation_energy_ref": 92.97794308926677, - "activation_energy_abs_error": 3.3480787454755045, - "enthalpy_of_reaction_pred": 12.115795732912375, - "enthalpy_of_reaction_ref": 9.759466051706113, - "enthalpy_of_reaction_abs_error": 2.3563296812062617 - }, - "001749": { - "activation_energy_pred": 89.5510441113438, - "activation_energy_ref": 92.48200636863476, - "activation_energy_abs_error": 2.9309622572909575, - "enthalpy_of_reaction_pred": 24.36671186433523, - "enthalpy_of_reaction_ref": 25.837677489587804, - "enthalpy_of_reaction_abs_error": 1.4709656252525747 - }, - "001315": { - "activation_energy_pred": 101.77944017632399, - "activation_energy_ref": 93.172609635978, - "activation_energy_abs_error": 8.606830540345982, - "enthalpy_of_reaction_pred": 20.68468100496102, - "enthalpy_of_reaction_ref": 13.105679024971323, - "enthalpy_of_reaction_abs_error": 7.579001979989698 - }, - "004667": { - "activation_energy_pred": 97.9622889184684, - "activation_energy_ref": 101.28332648248761, - "activation_energy_abs_error": 3.321037564019207, - "enthalpy_of_reaction_pred": 98.14244944980601, - "enthalpy_of_reaction_ref": 97.6141891136067, - "enthalpy_of_reaction_abs_error": 0.5282603361993097 - }, - "008896": { - "activation_energy_pred": 44.13933017934323, - "activation_energy_ref": 42.933129501121584, - "activation_energy_abs_error": 1.2062006782216486, - "enthalpy_of_reaction_pred": 22.94794767998974, - "enthalpy_of_reaction_ref": 24.019198398455046, - "enthalpy_of_reaction_abs_error": 1.0712507184653077 - }, - "010055": { - "activation_energy_pred": 70.78056875188486, - "activation_energy_ref": 74.43395390844671, - "activation_energy_abs_error": 3.6533851565618534, - "enthalpy_of_reaction_pred": 65.89371433918132, - "enthalpy_of_reaction_ref": 70.46328651389922, - "enthalpy_of_reaction_abs_error": 4.569572174717905 - }, - "006130": { - "activation_energy_pred": 102.06094100655173, - "activation_energy_ref": 100.62188119476195, - "activation_energy_abs_error": 1.4390598117897753, - "enthalpy_of_reaction_pred": 26.94525946918293, - "enthalpy_of_reaction_ref": 26.711624397605192, - "enthalpy_of_reaction_abs_error": 0.2336350715777371 - }, - "011187": { - "activation_energy_pred": 55.016522259276826, - "activation_energy_ref": 57.61612513026921, - "activation_energy_abs_error": 2.599602870992385, - "enthalpy_of_reaction_pred": 6.9136603903607465, - "enthalpy_of_reaction_ref": 7.845592471858254, - "enthalpy_of_reaction_abs_error": 0.9319320814975072 - }, - "009944": { - "activation_energy_pred": 58.70981315182871, - "activation_energy_ref": 58.88652868170175, - "activation_energy_abs_error": 0.17671552987303585, - "enthalpy_of_reaction_pred": 46.6165374853299, - "enthalpy_of_reaction_ref": 45.05815555600566, - "enthalpy_of_reaction_abs_error": 1.5583819293242414 - }, - "003442": { - "activation_energy_pred": 110.08934468455845, - "activation_energy_ref": 113.29053778864909, - "activation_energy_abs_error": 3.2011931040906347, - "enthalpy_of_reaction_pred": 52.48301478722715, - "enthalpy_of_reaction_ref": 55.583227440249175, - "enthalpy_of_reaction_abs_error": 3.1002126530220266 - }, - "010869": { - "activation_energy_pred": 75.03686130489223, - "activation_energy_ref": 76.5780586351757, - "activation_energy_abs_error": 1.5411973302834667, - "enthalpy_of_reaction_pred": 56.570406842103694, - "enthalpy_of_reaction_ref": 59.967376625339966, - "enthalpy_of_reaction_abs_error": 3.3969697832362726 - }, - "009178": { - "activation_energy_pred": 64.6100705533463, - "activation_energy_ref": 66.27849896386033, - "activation_energy_abs_error": 1.668428410514025, - "enthalpy_of_reaction_pred": 41.8873235375504, - "enthalpy_of_reaction_ref": 43.64146135371993, - "enthalpy_of_reaction_abs_error": 1.754137816169532 - }, - "002590": { - "activation_energy_pred": 101.28399871510919, - "activation_energy_ref": 104.27211239413009, - "activation_energy_abs_error": 2.9881136790208984, - "enthalpy_of_reaction_pred": 0.20268059775116853, - "enthalpy_of_reaction_ref": 0.4229759457812179, - "enthalpy_of_reaction_abs_error": 0.22029534803004935 - }, - "010267": { - "activation_energy_pred": 90.14782587139052, - "activation_energy_ref": 95.89864366076654, - "activation_energy_abs_error": 5.750817789376015, - "enthalpy_of_reaction_pred": -4.931894545559771, - "enthalpy_of_reaction_ref": -5.3469423324859235, - "enthalpy_of_reaction_abs_error": 0.4150477869261522 - }, - "006302": { - "activation_energy_pred": 87.33281756914221, - "activation_energy_ref": 88.76920143282041, - "activation_energy_abs_error": 1.436383863678202, - "enthalpy_of_reaction_pred": 16.597288950084476, - "enthalpy_of_reaction_ref": 17.419700263882987, - "enthalpy_of_reaction_abs_error": 0.8224113137985114 - }, - "008298": { - "activation_energy_pred": 97.21912672667531, - "activation_energy_ref": 100.60608383262297, - "activation_energy_abs_error": 3.3869571059476584, - "enthalpy_of_reaction_pred": 74.85670077355462, - "enthalpy_of_reaction_ref": 79.60278471140191, - "enthalpy_of_reaction_abs_error": 4.746083937847288 - }, - "003670": { - "activation_energy_pred": 127.63247642421629, - "activation_energy_ref": 130.92628491294454, - "activation_energy_abs_error": 3.2938084887282457, - "enthalpy_of_reaction_pred": 93.88615689679864, - "enthalpy_of_reaction_ref": 94.47119764887611, - "enthalpy_of_reaction_abs_error": 0.5850407520774752 - }, - "001127": { - "activation_energy_pred": 76.68082615343155, - "activation_energy_ref": 80.63403311581351, - "activation_energy_abs_error": 3.9532069623819552, - "enthalpy_of_reaction_pred": 50.557549108489184, - "enthalpy_of_reaction_ref": 49.357751795934746, - "enthalpy_of_reaction_abs_error": 1.1997973125544377 - }, - "005587": { - "activation_energy_pred": 113.50113474689715, - "activation_energy_ref": 115.3144976105541, - "activation_energy_abs_error": 1.8133628636569483, - "enthalpy_of_reaction_pred": 20.583340706085437, - "enthalpy_of_reaction_ref": 20.064891555855866, - "enthalpy_of_reaction_abs_error": 0.5184491502295714 - }, - "004455": { - "activation_energy_pred": 88.199840126239, - "activation_energy_ref": 90.22750170793734, - "activation_energy_abs_error": 2.0276615816983394, - "enthalpy_of_reaction_pred": 26.07823691208614, - "enthalpy_of_reaction_ref": 25.948538203840144, - "enthalpy_of_reaction_abs_error": 0.12969870824599639 - }, - "006766": { - "activation_energy_pred": 100.25933569308836, - "activation_energy_ref": 100.79441824412788, - "activation_energy_abs_error": 0.5350825510395225, - "enthalpy_of_reaction_pred": 27.49700109643163, - "enthalpy_of_reaction_ref": 28.72236422690912, - "enthalpy_of_reaction_abs_error": 1.22536313047749 - }, - "010603": { - "activation_energy_pred": 59.07013421450392, - "activation_energy_ref": 61.925365625706036, - "activation_energy_abs_error": 2.855231411202112, - "enthalpy_of_reaction_pred": -3.603210626868531, - "enthalpy_of_reaction_ref": -2.031000289716758, - "enthalpy_of_reaction_abs_error": 1.5722103371517733 - }, - "003214": { - "activation_energy_pred": 101.35155891437898, - "activation_energy_ref": 103.69235321198357, - "activation_energy_abs_error": 2.340794297604589, - "enthalpy_of_reaction_pred": 82.25454259189428, - "enthalpy_of_reaction_ref": 61.123262964974856, - "enthalpy_of_reaction_abs_error": 21.131279626919422 - }, - "000491": { - "activation_energy_pred": 111.08022760695894, - "activation_energy_ref": 117.50281269979314, - "activation_energy_abs_error": 6.422585092834197, - "enthalpy_of_reaction_pred": 59.4529753436218, - "enthalpy_of_reaction_ref": 55.444029654201586, - "enthalpy_of_reaction_abs_error": 4.008945689420216 - }, - "001543": { - "activation_energy_pred": 117.18316560625681, - "activation_energy_ref": 120.28700894414214, - "activation_energy_abs_error": 3.103843337885337, - "enthalpy_of_reaction_pred": 65.961274538422, - "enthalpy_of_reaction_ref": 67.69264378347725, - "enthalpy_of_reaction_abs_error": 1.731369245055248 - }, - "004031": { - "activation_energy_pred": 71.12962978135329, - "activation_energy_ref": 76.20255515983445, - "activation_energy_abs_error": 5.072925378481159, - "enthalpy_of_reaction_pred": 44.92753250399255, - "enthalpy_of_reaction_ref": 40.11719125599484, - "enthalpy_of_reaction_abs_error": 4.810341247997712 - }, - "001771": { - "activation_energy_pred": 77.58162881014869, - "activation_energy_ref": 78.93301149469335, - "activation_energy_abs_error": 1.3513826845446602, - "enthalpy_of_reaction_pred": 29.478766941203503, - "enthalpy_of_reaction_ref": 31.347477977426024, - "enthalpy_of_reaction_abs_error": 1.8687110362225212 - }, - "004203": { - "activation_energy_pred": 102.77032309869537, - "activation_energy_ref": 107.18586637327098, - "activation_energy_abs_error": 4.415543274575612, - "enthalpy_of_reaction_pred": 74.22613891382935, - "enthalpy_of_reaction_ref": 72.94055477075744, - "enthalpy_of_reaction_abs_error": 1.285584143071901 - }, - "006554": { - "activation_energy_pred": 83.79716714151436, - "activation_energy_ref": 93.7243321351707, - "activation_energy_abs_error": 9.927164993656334, - "enthalpy_of_reaction_pred": -18.53401466202922, - "enthalpy_of_reaction_ref": -23.51643619473907, - "enthalpy_of_reaction_abs_error": 4.98242153270985 - }, - "010431": { - "activation_energy_pred": 100.32689589235815, - "activation_energy_ref": 101.8387121935375, - "activation_energy_abs_error": 1.5118163011793513, - "enthalpy_of_reaction_pred": 20.110419311298756, - "enthalpy_of_reaction_ref": 18.351224176061805, - "enthalpy_of_reaction_abs_error": 1.7591951352369506 - }, - "007486": { - "activation_energy_pred": 66.90711732799537, - "activation_energy_ref": 68.8192692946177, - "activation_energy_abs_error": 1.912151966622332, - "enthalpy_of_reaction_pred": 29.23104621062521, - "enthalpy_of_reaction_ref": 25.613312238361686, - "enthalpy_of_reaction_abs_error": 3.6177339722635224 - }, - "003026": { - "activation_energy_pred": 40.93022071477026, - "activation_energy_ref": 39.87620139692444, - "activation_energy_abs_error": 1.054019317845814, - "enthalpy_of_reaction_pred": -4.954414611973334, - "enthalpy_of_reaction_ref": -5.11016619935981, - "enthalpy_of_reaction_abs_error": 0.15575158738647588 - }, - "011725": { - "activation_energy_pred": 64.81275115112658, - "activation_energy_ref": 66.15104715080815, - "activation_energy_abs_error": 1.338295999681577, - "enthalpy_of_reaction_pred": 60.10605726973154, - "enthalpy_of_reaction_ref": 60.93341682042228, - "enthalpy_of_reaction_abs_error": 0.8273595506907441 - }, - "006792": { - "activation_energy_pred": 92.10707164977794, - "activation_energy_ref": 92.98446184574277, - "activation_energy_abs_error": 0.8773901959648356, - "enthalpy_of_reaction_pred": 50.625109307758976, - "enthalpy_of_reaction_ref": 54.98609170562122, - "enthalpy_of_reaction_abs_error": 4.360982397862244 - }, - "007640": { - "activation_energy_pred": 58.113031391752884, - "activation_energy_ref": 54.948471949232044, - "activation_energy_abs_error": 3.16455944252084, - "enthalpy_of_reaction_pred": -61.20954052422894, - "enthalpy_of_reaction_ref": -59.7466967998771, - "enthalpy_of_reaction_abs_error": 1.462843724351842 - }, - "002332": { - "activation_energy_pred": 106.41857385842013, - "activation_energy_ref": 109.92595711172908, - "activation_energy_abs_error": 3.5073832533089444, - "enthalpy_of_reaction_pred": 32.91307706994121, - "enthalpy_of_reaction_ref": 35.28452906321036, - "enthalpy_of_reaction_abs_error": 2.3714519932691474 - }, - "008608": { - "activation_energy_pred": 68.41596177799511, - "activation_energy_ref": 71.24694485202781, - "activation_energy_abs_error": 2.8309830740327016, - "enthalpy_of_reaction_pred": 67.33499858994037, - "enthalpy_of_reaction_ref": 67.86836462756037, - "enthalpy_of_reaction_abs_error": 0.5333660376199987 - }, - "000465": { - "activation_energy_pred": 84.47276913403766, - "activation_energy_ref": 86.64948699442903, - "activation_energy_abs_error": 2.1767178603913635, - "enthalpy_of_reaction_pred": 37.799931482673855, - "enthalpy_of_reaction_ref": 29.03133707944653, - "enthalpy_of_reaction_abs_error": 8.768594403227326 - }, - "005117": { - "activation_energy_pred": 95.86792274157051, - "activation_energy_ref": 97.53878136561252, - "activation_energy_abs_error": 1.6708586240420118, - "enthalpy_of_reaction_pred": 81.54516049972153, - "enthalpy_of_reaction_ref": 81.19852373801405, - "enthalpy_of_reaction_abs_error": 0.3466367617074866 - }, - "000657": { - "activation_energy_pred": 91.6341502550058, - "activation_energy_ref": 94.1891123840469, - "activation_energy_abs_error": 2.554962129041087, - "enthalpy_of_reaction_pred": -29.625147372920765, - "enthalpy_of_reaction_ref": -29.480793045600876, - "enthalpy_of_reaction_abs_error": 0.1443543273198884 - }, - "001785": { - "activation_energy_pred": 66.61435646454629, - "activation_energy_ref": 66.59408030670602, - "activation_energy_abs_error": 0.02027615784027148, - "enthalpy_of_reaction_pred": 33.58867906249361, - "enthalpy_of_reaction_ref": 28.84447530703619, - "enthalpy_of_reaction_abs_error": 4.74420375545742 - }, - "005325": { - "activation_energy_pred": 77.82934954072698, - "activation_energy_ref": 81.24255576246651, - "activation_energy_abs_error": 3.4132062217395287, - "enthalpy_of_reaction_pred": 50.73770963982679, - "enthalpy_of_reaction_ref": 50.00104963575723, - "enthalpy_of_reaction_abs_error": 0.736660004069563 - }, - "011517": { - "activation_energy_pred": 64.9253514832235, - "activation_energy_ref": 66.66974658856634, - "activation_energy_abs_error": 1.7443951053428464, - "enthalpy_of_reaction_pred": -11.665394404524704, - "enthalpy_of_reaction_ref": -11.279496063129045, - "enthalpy_of_reaction_abs_error": 0.38589834139565937 - }, - "007472": { - "activation_energy_pred": 85.73389285345911, - "activation_energy_ref": 80.09495166907436, - "activation_energy_abs_error": 5.638941184384748, - "enthalpy_of_reaction_pred": 78.70763213103055, - "enthalpy_of_reaction_ref": 61.71102157488349, - "enthalpy_of_reaction_abs_error": 16.99661055614706 - }, - "002100": { - "activation_energy_pred": 145.7498698575364, - "activation_energy_ref": 150.02365585343796, - "activation_energy_abs_error": 4.273785995901562, - "enthalpy_of_reaction_pred": 81.2523996362579, - "enthalpy_of_reaction_ref": 83.11618659645319, - "enthalpy_of_reaction_abs_error": 1.8637869601952843 - }, - "000233": { - "activation_energy_pred": 89.03308258371544, - "activation_energy_ref": 89.84034695086302, - "activation_energy_abs_error": 0.8072643671475817, - "enthalpy_of_reaction_pred": 19.93025877996115, - "enthalpy_of_reaction_ref": 19.30008648816147, - "enthalpy_of_reaction_abs_error": 0.6301722917996813 - }, - "005741": { - "activation_energy_pred": 61.25458065705607, - "activation_energy_ref": 61.69974817932234, - "activation_energy_abs_error": 0.4451675222662743, - "enthalpy_of_reaction_pred": 13.151718788139988, - "enthalpy_of_reaction_ref": 13.438862635375699, - "enthalpy_of_reaction_abs_error": 0.2871438472357113 - }, - "004693": { - "activation_energy_pred": 69.01274353807094, - "activation_energy_ref": 71.07229905715212, - "activation_energy_abs_error": 2.0595555190811865, - "enthalpy_of_reaction_pred": 38.97097493641195, - "enthalpy_of_reaction_ref": 41.084616489941254, - "enthalpy_of_reaction_abs_error": 2.1136415535293054 - }, - "008862": { - "activation_energy_pred": 90.75586766470224, - "activation_energy_ref": 90.80906334819156, - "activation_energy_abs_error": 0.0531956834893208, - "enthalpy_of_reaction_pred": 69.02400357127772, - "enthalpy_of_reaction_ref": 64.23365688245394, - "enthalpy_of_reaction_abs_error": 4.7903466888237745 - }, - "007016": { - "activation_energy_pred": 133.00351226492785, - "activation_energy_ref": 136.00848176106228, - "activation_energy_abs_error": 3.0049694961344358, - "enthalpy_of_reaction_pred": 78.66259199820342, - "enthalpy_of_reaction_ref": 74.2461242027639, - "enthalpy_of_reaction_abs_error": 4.41646779543953 - }, - "011173": { - "activation_energy_pred": 94.17891776023316, - "activation_energy_ref": 97.41843986211461, - "activation_energy_abs_error": 3.239522101881448, - "enthalpy_of_reaction_pred": 68.64116244218894, - "enthalpy_of_reaction_ref": 58.399573378264904, - "enthalpy_of_reaction_abs_error": 10.241589063924039 - }, - "002564": { - "activation_energy_pred": 77.04114721607766, - "activation_energy_ref": 80.48677409245283, - "activation_energy_abs_error": 3.4456268763751723, - "enthalpy_of_reaction_pred": 48.92484429315664, - "enthalpy_of_reaction_ref": 49.17195998993702, - "enthalpy_of_reaction_abs_error": 0.2471156967803836 - }, - "007224": { - "activation_energy_pred": 81.20735950343078, - "activation_energy_ref": 82.1568273062876, - "activation_energy_abs_error": 0.949467802856816, - "enthalpy_of_reaction_pred": 15.043404367257608, - "enthalpy_of_reaction_ref": 16.859577546740184, - "enthalpy_of_reaction_abs_error": 1.8161731794825755 - }, - "010293": { - "activation_energy_pred": 108.18639907223405, - "activation_energy_ref": 102.90681504376698, - "activation_energy_abs_error": 5.27958402846707, - "enthalpy_of_reaction_pred": 85.03577079449315, - "enthalpy_of_reaction_ref": 81.80203616092331, - "enthalpy_of_reaction_abs_error": 3.2337346335698385 - }, - "011341": { - "activation_energy_pred": 87.4566779344459, - "activation_energy_ref": 89.72631417639786, - "activation_energy_abs_error": 2.2696362419519573, - "enthalpy_of_reaction_pred": 78.38109116797568, - "enthalpy_of_reaction_ref": 76.03154207995976, - "enthalpy_of_reaction_abs_error": 2.3495490880159196 - }, - "003684": { - "activation_energy_pred": 155.5798788490065, - "activation_energy_ref": 157.89419785008067, - "activation_energy_abs_error": 2.314319001074182, - "enthalpy_of_reaction_pred": 24.86215332552092, - "enthalpy_of_reaction_ref": 24.592471329204272, - "enthalpy_of_reaction_abs_error": 0.269681996316649 - }, - "002756": { - "activation_energy_pred": 72.80737472951296, - "activation_energy_ref": 73.43549023731612, - "activation_energy_abs_error": 0.6281155078031588, - "enthalpy_of_reaction_pred": 0.24772073060739785, - "enthalpy_of_reaction_ref": -0.2030720985494554, - "enthalpy_of_reaction_abs_error": 0.45079282915685326 - }, - "000001": { - "activation_energy_pred": 76.0953044265334, - "activation_energy_ref": 77.89987227882375, - "activation_energy_abs_error": 1.8045678522903472, - "enthalpy_of_reaction_pred": 38.531833641260164, - "enthalpy_of_reaction_ref": 27.420503752247896, - "enthalpy_of_reaction_abs_error": 11.111329889012268 - }, - "005573": { - "activation_energy_pred": 85.05829086093581, - "activation_energy_ref": 89.46903743501753, - "activation_energy_abs_error": 4.410746574081713, - "enthalpy_of_reaction_pred": 69.29424436829868, - "enthalpy_of_reaction_ref": 69.61698648004676, - "enthalpy_of_reaction_abs_error": 0.3227421117480844 - }, - "003825": { - "activation_energy_pred": 127.15955502944416, - "activation_energy_ref": 128.30661298712948, - "activation_energy_abs_error": 1.1470579576853197, - "enthalpy_of_reaction_pred": 46.76291791704716, - "enthalpy_of_reaction_ref": 48.310321428783936, - "enthalpy_of_reaction_abs_error": 1.5474035117367748 - }, - "009523": { - "activation_energy_pred": 102.35370186998625, - "activation_energy_ref": 110.03273801048636, - "activation_energy_abs_error": 7.679036140500102, - "enthalpy_of_reaction_pred": 45.828335160709685, - "enthalpy_of_reaction_ref": 46.907531894685235, - "enthalpy_of_reaction_abs_error": 1.0791967339755502 - }, - "003019": { - "activation_energy_pred": 79.12425335976877, - "activation_energy_ref": 81.8611076415691, - "activation_energy_abs_error": 2.7368542818003334, - "enthalpy_of_reaction_pred": 64.88031135036726, - "enthalpy_of_reaction_ref": 67.1879973571049, - "enthalpy_of_reaction_abs_error": 2.30768600673764 - }, - "004832": { - "activation_energy_pred": 60.90551962758764, - "activation_energy_ref": 62.32792668105685, - "activation_energy_abs_error": 1.4224070534692146, - "enthalpy_of_reaction_pred": 34.64712218416389, - "enthalpy_of_reaction_ref": 31.939973907225067, - "enthalpy_of_reaction_abs_error": 2.707148276938824 - }, - "006759": { - "activation_energy_pred": 101.79070020953077, - "activation_energy_ref": 115.19555011932971, - "activation_energy_abs_error": 13.40484990979894, - "enthalpy_of_reaction_pred": 96.99392606248148, - "enthalpy_of_reaction_ref": 110.68865870501031, - "enthalpy_of_reaction_abs_error": 13.694732642528834 - }, - "009711": { - "activation_energy_pred": 130.66142535742256, - "activation_energy_ref": 134.30613866780186, - "activation_energy_abs_error": 3.644713310379302, - "enthalpy_of_reaction_pred": 64.8577912839246, - "enthalpy_of_reaction_ref": 65.0980380991532, - "enthalpy_of_reaction_abs_error": 0.24024681522860192 - }, - "001118": { - "activation_energy_pred": 81.5676805661351, - "activation_energy_ref": 82.2413196968555, - "activation_energy_abs_error": 0.673639130720403, - "enthalpy_of_reaction_pred": 34.74846248302492, - "enthalpy_of_reaction_ref": 35.10151147650322, - "enthalpy_of_reaction_abs_error": 0.3530489934782963 - }, - "001924": { - "activation_energy_pred": 91.18374892664724, - "activation_energy_ref": 95.15914052716107, - "activation_energy_abs_error": 3.975391600513831, - "enthalpy_of_reaction_pred": 77.82934954075608, - "enthalpy_of_reaction_ref": 78.97362999327015, - "enthalpy_of_reaction_abs_error": 1.1442804525140673 - }, - "010258": { - "activation_energy_pred": 111.81212976557435, - "activation_energy_ref": 122.30852675027563, - "activation_energy_abs_error": 10.496396984701278, - "enthalpy_of_reaction_pred": 17.20533074339619, - "enthalpy_of_reaction_ref": 17.312627573264763, - "enthalpy_of_reaction_abs_error": 0.1072968298685737 - }, - "009375": { - "activation_energy_pred": 169.80130079199444, - "activation_energy_ref": 173.8446309189021, - "activation_energy_abs_error": 4.0433301269076765, - "enthalpy_of_reaction_pred": 143.58794348139782, - "enthalpy_of_reaction_ref": 136.36077592076617, - "enthalpy_of_reaction_abs_error": 7.227167560631642 - }, - "010856": { - "activation_energy_pred": 63.77682809589896, - "activation_energy_ref": 67.82394285700866, - "activation_energy_abs_error": 4.047114761109697, - "enthalpy_of_reaction_pred": -29.45624687478994, - "enthalpy_of_reaction_ref": -28.939709090656834, - "enthalpy_of_reaction_abs_error": 0.5165377841331065 - }, - "008095": { - "activation_energy_pred": 66.83955712872557, - "activation_energy_ref": 67.84880597374286, - "activation_energy_abs_error": 1.0092488450172823, - "enthalpy_of_reaction_pred": 24.164031266554957, - "enthalpy_of_reaction_ref": 21.235152693698183, - "enthalpy_of_reaction_abs_error": 2.9288785728567746 - }, - "006933": { - "activation_energy_pred": 42.63048572934349, - "activation_energy_ref": 41.654147707275115, - "activation_energy_abs_error": 0.9763380220683757, - "enthalpy_of_reaction_pred": -2.792488235834753, - "enthalpy_of_reaction_ref": -3.397889066807693, - "enthalpy_of_reaction_abs_error": 0.6054008309729397 - }, - "009147": { - "activation_energy_pred": 71.47869081085082, - "activation_energy_ref": 72.83598075993359, - "activation_energy_abs_error": 1.3572899490827695, - "enthalpy_of_reaction_pred": 35.424064475577325, - "enthalpy_of_reaction_ref": 39.7390255718492, - "enthalpy_of_reaction_abs_error": 4.3149610962718725 - }, - "004658": { - "activation_energy_pred": 83.279205613886, - "activation_energy_ref": 86.52689179076697, - "activation_energy_abs_error": 3.2476861768809613, - "enthalpy_of_reaction_pred": 72.09799263734021, - "enthalpy_of_reaction_ref": 75.88452991875238, - "enthalpy_of_reaction_abs_error": 3.7865372814121656 - }, - "000802": { - "activation_energy_pred": 68.52856211006292, - "activation_energy_ref": 71.2318171679508, - "activation_energy_abs_error": 2.7032550578878727, - "enthalpy_of_reaction_pred": 48.71090366219869, - "enthalpy_of_reaction_ref": 64.24910026654834, - "enthalpy_of_reaction_abs_error": 15.53819660434965 - }, - "008253": { - "activation_energy_pred": 65.64599360860302, - "activation_energy_ref": 75.36882006144151, - "activation_energy_abs_error": 9.72282645283849, - "enthalpy_of_reaction_pred": 6.508299194829306, - "enthalpy_of_reaction_ref": 5.249031530867796, - "enthalpy_of_reaction_abs_error": 1.2592676639615092 - }, - "009381": { - "activation_energy_pred": 62.650824774987996, - "activation_energy_ref": 50.24135456830845, - "activation_energy_abs_error": 12.409470206679543, - "enthalpy_of_reaction_pred": 15.110964566498296, - "enthalpy_of_reaction_ref": 16.346264650084777, - "enthalpy_of_reaction_abs_error": 1.2353000835864805 - }, - "002769": { - "activation_energy_pred": 107.31937651516637, - "activation_energy_ref": 110.29138309904374, - "activation_energy_abs_error": 2.9720065838773735, - "enthalpy_of_reaction_pred": 26.010676712845452, - "enthalpy_of_reaction_ref": 27.54879548671306, - "enthalpy_of_reaction_abs_error": 1.538118773867609 - }, - "007029": { - "activation_energy_pred": 113.320974215545, - "activation_energy_ref": 115.949743500154, - "activation_energy_abs_error": 2.6287692846090067, - "enthalpy_of_reaction_pred": -1.3962441179319285, - "enthalpy_of_reaction_ref": -3.4003959042893257, - "enthalpy_of_reaction_abs_error": 2.004151786357397 - }, - "008061": { - "activation_energy_pred": 69.54196509887697, - "activation_energy_ref": 68.65830772390473, - "activation_energy_abs_error": 0.8836573749722447, - "enthalpy_of_reaction_pred": 41.41440214274917, - "enthalpy_of_reaction_ref": 20.938110050890828, - "enthalpy_of_reaction_abs_error": 20.47629209185834 - }, - "003489": { - "activation_energy_pred": 88.8754421187623, - "activation_energy_ref": 93.94448441342684, - "activation_energy_abs_error": 5.069042294664541, - "enthalpy_of_reaction_pred": 59.13769441374461, - "enthalpy_of_reaction_ref": 60.96935127465986, - "enthalpy_of_reaction_abs_error": 1.8316568609152455 - }, - "007815": { - "activation_energy_pred": 132.30539020596188, - "activation_energy_ref": 137.30508301628288, - "activation_energy_abs_error": 4.999692810320994, - "enthalpy_of_reaction_pred": 29.36616660913569, - "enthalpy_of_reaction_ref": 29.153554710675962, - "enthalpy_of_reaction_abs_error": 0.21261189845972694 - }, - "002903": { - "activation_energy_pred": 94.91081991881947, - "activation_energy_ref": 98.14403613124159, - "activation_energy_abs_error": 3.2332162124221213, - "enthalpy_of_reaction_pred": 82.77250411949353, - "enthalpy_of_reaction_ref": 80.09254924909328, - "enthalpy_of_reaction_abs_error": 2.679954870400252 - }, - "011528": { - "activation_energy_pred": 67.35751865635393, - "activation_energy_ref": 70.86379831159138, - "activation_energy_abs_error": 3.5062796552374493, - "enthalpy_of_reaction_pred": 57.60632989736041, - "enthalpy_of_reaction_ref": 61.418844891304616, - "enthalpy_of_reaction_abs_error": 3.8125149939442053 - }, - "008405": { - "activation_energy_pred": 112.33009129317361, - "activation_energy_ref": 113.39368829422165, - "activation_energy_abs_error": 1.0635970010480378, - "enthalpy_of_reaction_pred": 32.24873511062469, - "enthalpy_of_reaction_ref": 33.86265809627366, - "enthalpy_of_reaction_abs_error": 1.6139229856489692 - }, - "000668": { - "activation_energy_pred": 87.24273730348796, - "activation_energy_ref": 88.37836896837689, - "activation_energy_abs_error": 1.1356316648889333, - "enthalpy_of_reaction_pred": 54.487300698441686, - "enthalpy_of_reaction_ref": 52.14017745954334, - "enthalpy_of_reaction_abs_error": 2.347123238898348 - }, - "005914": { - "activation_energy_pred": 75.30710210191319, - "activation_energy_ref": 75.25341837512678, - "activation_energy_abs_error": 0.053683726786402985, - "enthalpy_of_reaction_pred": 5.87773733510403, - "enthalpy_of_reaction_ref": 5.9066030144749675, - "enthalpy_of_reaction_abs_error": 0.02886567937093787 - }, - "001588": { - "activation_energy_pred": 111.06896757375216, - "activation_energy_ref": 113.81483009262593, - "activation_energy_abs_error": 2.745862518873764, - "enthalpy_of_reaction_pred": 63.29264666789095, - "enthalpy_of_reaction_ref": 52.90947461637552, - "enthalpy_of_reaction_abs_error": 10.38317205151543 - }, - "005128": { - "activation_energy_pred": 57.96665096003562, - "activation_energy_ref": 57.02971930525382, - "activation_energy_abs_error": 0.9369316547818016, - "enthalpy_of_reaction_pred": 27.609601428499445, - "enthalpy_of_reaction_ref": 18.109393768041627, - "enthalpy_of_reaction_abs_error": 9.500207660457818 - }, - "008637": { - "activation_energy_pred": 61.096940192132024, - "activation_energy_ref": 59.8786717010953, - "activation_energy_abs_error": 1.2182684910367243, - "enthalpy_of_reaction_pred": 48.50822306444752, - "enthalpy_of_reaction_ref": 46.038773736858275, - "enthalpy_of_reaction_abs_error": 2.4694493275892455 - }, - "001575": { - "activation_energy_pred": 93.45827563485363, - "activation_energy_ref": 95.85305102038546, - "activation_energy_abs_error": 2.3947753855318297, - "enthalpy_of_reaction_pred": 48.553263197274646, - "enthalpy_of_reaction_ref": 51.97969662374817, - "enthalpy_of_reaction_abs_error": 3.4264334264735226 - }, - "004007": { - "activation_energy_pred": 61.457261254807236, - "activation_energy_ref": 63.52762171445647, - "activation_energy_abs_error": 2.070360459649237, - "enthalpy_of_reaction_pred": 13.804800714249723, - "enthalpy_of_reaction_ref": 13.653706309181871, - "enthalpy_of_reaction_abs_error": 0.15109440506785177 - }, - "007682": { - "activation_energy_pred": 64.24974949064199, - "activation_energy_ref": 64.12027452155598, - "activation_energy_abs_error": 0.12947496908600442, - "enthalpy_of_reaction_pred": 17.70077220458188, - "enthalpy_of_reaction_ref": 16.38321322228876, - "enthalpy_of_reaction_abs_error": 1.3175589822931215 - }, - "010635": { - "activation_energy_pred": 58.23689175705658, - "activation_energy_ref": 59.753227667242754, - "activation_energy_abs_error": 1.5163359101861715, - "enthalpy_of_reaction_pred": 45.873375293565914, - "enthalpy_of_reaction_ref": 44.503780950879445, - "enthalpy_of_reaction_abs_error": 1.3695943426864687 - }, - "006750": { - "activation_energy_pred": 84.56284939972102, - "activation_energy_ref": 87.30830169978435, - "activation_energy_abs_error": 2.7454523000633344, - "enthalpy_of_reaction_pred": 49.7468267174263, - "enthalpy_of_reaction_ref": 51.75203512812732, - "enthalpy_of_reaction_abs_error": 2.005208410701016 - }, - "003222": { - "activation_energy_pred": 118.41050922602881, - "activation_energy_ref": 126.01620399262174, - "activation_energy_abs_error": 7.605694766592933, - "enthalpy_of_reaction_pred": 39.8605175599223, - "enthalpy_of_reaction_ref": 41.474346608505584, - "enthalpy_of_reaction_abs_error": 1.613829048583284 - }, - "009718": { - "activation_energy_pred": 53.39507747715106, - "activation_energy_ref": 54.8370682511013, - "activation_energy_abs_error": 1.4419907739502378, - "enthalpy_of_reaction_pred": 16.101847488898784, - "enthalpy_of_reaction_ref": 15.614646360918414, - "enthalpy_of_reaction_abs_error": 0.4872011279803701 - }, - "010407": { - "activation_energy_pred": 89.44970381242456, - "activation_energy_ref": 87.73437609904795, - "activation_energy_abs_error": 1.7153277133766096, - "enthalpy_of_reaction_pred": 134.39975638283067, - "enthalpy_of_reaction_ref": 61.49892827498843, - "enthalpy_of_reaction_abs_error": 72.90082810784224 - }, - "006562": { - "activation_energy_pred": 81.13979930419009, - "activation_energy_ref": 84.82605917556793, - "activation_energy_abs_error": 3.6862598713778425, - "enthalpy_of_reaction_pred": 71.65885134218843, - "enthalpy_of_reaction_ref": 63.593141545017716, - "enthalpy_of_reaction_abs_error": 8.065709797170712 - }, - "003010": { - "activation_energy_pred": 129.58046216939692, - "activation_energy_ref": 130.46496544138063, - "activation_energy_abs_error": 0.8845032719837036, - "enthalpy_of_reaction_pred": 40.964000814419705, - "enthalpy_of_reaction_ref": 42.83068324942724, - "enthalpy_of_reaction_abs_error": 1.866682435007533 - }, - "001747": { - "activation_energy_pred": 78.6175518653472, - "activation_energy_ref": 80.49794733742601, - "activation_energy_abs_error": 1.880395472078817, - "enthalpy_of_reaction_pred": 67.50389908804209, - "enthalpy_of_reaction_ref": 66.36135506082792, - "enthalpy_of_reaction_abs_error": 1.1425440272141714 - }, - "000695": { - "activation_energy_pred": 47.584900341316825, - "activation_energy_ref": 48.41945925302571, - "activation_energy_abs_error": 0.8345589117088821, - "enthalpy_of_reaction_pred": 13.771020614629379, - "enthalpy_of_reaction_ref": 14.161819788074354, - "enthalpy_of_reaction_abs_error": 0.39079917344497517 - }, - "004235": { - "activation_energy_pred": 118.81587042156025, - "activation_energy_ref": 123.9427613481821, - "activation_energy_abs_error": 5.126890926621854, - "enthalpy_of_reaction_pred": 56.88568777195178, - "enthalpy_of_reaction_ref": 56.865990229533054, - "enthalpy_of_reaction_abs_error": 0.01969754241872579 - }, - "006106": { - "activation_energy_pred": 66.92963739440893, - "activation_energy_ref": 67.65462147982907, - "activation_energy_abs_error": 0.7249840854201466, - "enthalpy_of_reaction_pred": -13.264319120236905, - "enthalpy_of_reaction_ref": -12.492776111408602, - "enthalpy_of_reaction_abs_error": 0.7715430088283028 - }, - "009972": { - "activation_energy_pred": 46.34629668830894, - "activation_energy_ref": 44.07701516177622, - "activation_energy_abs_error": 2.2692815265327226, - "enthalpy_of_reaction_pred": -1.1710434537380934, - "enthalpy_of_reaction_ref": -1.2251864753779955, - "enthalpy_of_reaction_abs_error": 0.054143021639902145 - }, - "010063": { - "activation_energy_pred": 81.41004010121105, - "activation_energy_ref": 84.92912760289619, - "activation_energy_abs_error": 3.519087501685135, - "enthalpy_of_reaction_pred": -1.8016053134342656, - "enthalpy_of_reaction_ref": -0.17719047120772302, - "enthalpy_of_reaction_abs_error": 1.6244148422265425 - }, - "003474": { - "activation_energy_pred": 103.62608562259993, - "activation_energy_ref": 98.75690202177793, - "activation_energy_abs_error": 4.869183600821998, - "enthalpy_of_reaction_pred": 76.680826153417, - "enthalpy_of_reaction_ref": 75.19736992121034, - "enthalpy_of_reaction_abs_error": 1.4834562322066631 - }, - "001323": { - "activation_energy_pred": 60.398818133195164, - "activation_energy_ref": 62.66096288943663, - "activation_energy_abs_error": 2.2621447562414687, - "enthalpy_of_reaction_pred": 36.212266800226644, - "enthalpy_of_reaction_ref": 36.07051270036027, - "enthalpy_of_reaction_abs_error": 0.14175409986637533 - }, - "004651": { - "activation_energy_pred": 70.9382092168089, - "activation_energy_ref": 92.98171435832046, - "activation_energy_abs_error": 22.04350514151156, - "enthalpy_of_reaction_pred": 31.978494313603733, - "enthalpy_of_reaction_ref": 33.57391721525346, - "enthalpy_of_reaction_abs_error": 1.5954229016497266 - }, - "005783": { - "activation_energy_pred": 76.53444572168519, - "activation_energy_ref": 76.84985092520947, - "activation_energy_abs_error": 0.3154052035242785, - "enthalpy_of_reaction_pred": 8.546365205635084, - "enthalpy_of_reaction_ref": 8.942832970467862, - "enthalpy_of_reaction_abs_error": 0.3964677648327779 - }, - "001111": { - "activation_energy_pred": 107.62339741180767, - "activation_energy_ref": 115.72486846023821, - "activation_energy_abs_error": 8.10147104843054, - "enthalpy_of_reaction_pred": 57.33608910033945, - "enthalpy_of_reaction_ref": 57.422381148004206, - "enthalpy_of_reaction_abs_error": 0.08629204766475596 - }, - "004463": { - "activation_energy_pred": 95.02342025088728, - "activation_energy_ref": 93.95435846288456, - "activation_energy_abs_error": 1.0690617880027276, - "enthalpy_of_reaction_pred": 31.043911557266256, - "enthalpy_of_reaction_ref": 27.221161569847027, - "enthalpy_of_reaction_abs_error": 3.822749987419229 - }, - "011383": { - "activation_energy_pred": 114.71721833347692, - "activation_energy_ref": 119.16484508791473, - "activation_energy_abs_error": 4.447626754437806, - "enthalpy_of_reaction_pred": 76.81594655191293, - "enthalpy_of_reaction_ref": 78.99758058573934, - "enthalpy_of_reaction_abs_error": 2.1816340338264126 - }, - "006334": { - "activation_energy_pred": 115.70810125587741, - "activation_energy_ref": 121.1353911171318, - "activation_energy_abs_error": 5.427289861254394, - "enthalpy_of_reaction_pred": 97.69204812144744, - "enthalpy_of_reaction_ref": 97.4877366720757, - "enthalpy_of_reaction_abs_error": 0.20431144937174395 - }, - "010251": { - "activation_energy_pred": 107.64591747822124, - "activation_energy_ref": 104.82955740299076, - "activation_energy_abs_error": 2.8163600752304774, - "enthalpy_of_reaction_pred": 91.56659005573601, - "enthalpy_of_reaction_ref": 92.42932268313598, - "enthalpy_of_reaction_abs_error": 0.8627326273999643 - }, - "002794": { - "activation_energy_pred": 76.65830608698889, - "activation_energy_ref": 85.55353176075732, - "activation_energy_abs_error": 8.895225673768437, - "enthalpy_of_reaction_pred": 47.674980606971076, - "enthalpy_of_reaction_ref": 54.68259268079419, - "enthalpy_of_reaction_abs_error": 7.007612073823111 - }, - "003646": { - "activation_energy_pred": 83.87598737399094, - "activation_energy_ref": 83.98952438103152, - "activation_energy_abs_error": 0.11353700704057701, - "enthalpy_of_reaction_pred": 59.666915974608855, - "enthalpy_of_reaction_ref": 60.50807328146766, - "enthalpy_of_reaction_abs_error": 0.8411573068588041 - }, - "011145": { - "activation_energy_pred": 75.57734289890504, - "activation_energy_ref": 78.37845328036929, - "activation_energy_abs_error": 2.801110381464241, - "enthalpy_of_reaction_pred": -23.84875033670687, - "enthalpy_of_reaction_ref": -23.9650852465129, - "enthalpy_of_reaction_abs_error": 0.11633490980602801 - }, - "009986": { - "activation_energy_pred": 56.86316770556732, - "activation_energy_ref": 58.07445156996255, - "activation_energy_abs_error": 1.2112838643952273, - "enthalpy_of_reaction_pred": 14.390322441147873, - "enthalpy_of_reaction_ref": 14.805631934665143, - "enthalpy_of_reaction_abs_error": 0.4153094935172703 - }, - "008854": { - "activation_energy_pred": 50.71518957344233, - "activation_energy_ref": 49.65133786565275, - "activation_energy_abs_error": 1.0638517077895813, - "enthalpy_of_reaction_pred": 17.385491274733795, - "enthalpy_of_reaction_ref": 9.710116825968726, - "enthalpy_of_reaction_abs_error": 7.675374448765069 - }, - "010097": { - "activation_energy_pred": 59.76825627346989, - "activation_energy_ref": 62.081205150607275, - "activation_energy_abs_error": 2.312948877137387, - "enthalpy_of_reaction_pred": 4.323852752277162, - "enthalpy_of_reaction_ref": 4.069165168592008, - "enthalpy_of_reaction_abs_error": 0.2546875836851541 - }, - "007020": { - "activation_energy_pred": 58.326972022710834, - "activation_energy_ref": 60.75483679224271, - "activation_energy_abs_error": 2.4278647695318796, - "enthalpy_of_reaction_pred": 37.51843065244611, - "enthalpy_of_reaction_ref": 34.71973711097962, - "enthalpy_of_reaction_abs_error": 2.7986935414664913 - }, - "002552": { - "activation_energy_pred": 16.68736921576783, - "activation_energy_ref": 18.183100212394493, - "activation_energy_abs_error": 1.495730996626662, - "enthalpy_of_reaction_pred": -43.55380845250329, - "enthalpy_of_reaction_ref": -47.573666686046636, - "enthalpy_of_reaction_abs_error": 4.019858233543346 - }, - "003480": { - "activation_energy_pred": 123.50004423651262, - "activation_energy_ref": 125.7736784296576, - "activation_energy_abs_error": 2.2736341931449715, - "enthalpy_of_reaction_pred": 92.33227231397177, - "enthalpy_of_reaction_ref": 93.7246416855487, - "enthalpy_of_reaction_abs_error": 1.3923693715769332 - }, - "008068": { - "activation_energy_pred": 87.24273730345885, - "activation_energy_ref": 85.88924486172618, - "activation_energy_abs_error": 1.3534924417326692, - "enthalpy_of_reaction_pred": 10.088989755284274, - "enthalpy_of_reaction_ref": 8.804898674745345, - "enthalpy_of_reaction_abs_error": 1.2840910805389285 - }, - "000205": { - "activation_energy_pred": 80.47545734484447, - "activation_energy_ref": 84.57006217693561, - "activation_energy_abs_error": 4.094604832091136, - "enthalpy_of_reaction_pred": 48.75594379505492, - "enthalpy_of_reaction_ref": 50.45010054454906, - "enthalpy_of_reaction_abs_error": 1.694156749494141 - }, - "005777": { - "activation_energy_pred": 89.49474394525168, - "activation_energy_ref": 96.297709237464, - "activation_energy_abs_error": 6.8029652922123205, - "enthalpy_of_reaction_pred": -21.1913824993826, - "enthalpy_of_reaction_ref": -21.854416419606423, - "enthalpy_of_reaction_abs_error": 0.6630339202238247 - }, - "000037": { - "activation_energy_pred": 140.98687581013655, - "activation_energy_ref": 144.38128552265698, - "activation_energy_abs_error": 3.394409712520428, - "enthalpy_of_reaction_pred": 95.7553224095027, - "enthalpy_of_reaction_ref": 95.76573439800995, - "enthalpy_of_reaction_abs_error": 0.010411988507257774 - }, - "004497": { - "activation_energy_pred": 158.50748748335172, - "activation_energy_ref": 159.1198970634723, - "activation_energy_abs_error": 0.612409580120584, - "enthalpy_of_reaction_pred": 104.44806804685504, - "enthalpy_of_reaction_ref": 101.13829248212278, - "enthalpy_of_reaction_abs_error": 3.309775564732263 - }, - "005545": { - "activation_energy_pred": 111.15904783943552, - "activation_energy_ref": 114.8150039780594, - "activation_energy_abs_error": 3.6559561386238784, - "enthalpy_of_reaction_pred": 67.89800025039585, - "enthalpy_of_reaction_ref": 70.90272115415428, - "enthalpy_of_reaction_abs_error": 3.0047209037584253 - }, - "011377": { - "activation_energy_pred": 76.18538469221676, - "activation_energy_ref": 76.51684508816106, - "activation_energy_abs_error": 0.33146039594430476, - "enthalpy_of_reaction_pred": 7.76942291422165, - "enthalpy_of_reaction_ref": 5.481103100144537, - "enthalpy_of_reaction_abs_error": 2.288319814077113 - }, - "007212": { - "activation_energy_pred": 85.91405338479672, - "activation_energy_ref": 90.52197921762126, - "activation_energy_abs_error": 4.607925832824549, - "enthalpy_of_reaction_pred": 5.26969554182142, - "enthalpy_of_reaction_ref": 8.996327711938648, - "enthalpy_of_reaction_abs_error": 3.7266321701172274 - }, - "002760": { - "activation_energy_pred": 70.30764735711273, - "activation_energy_ref": 71.97076495565125, - "activation_energy_abs_error": 1.6631175985385198, - "enthalpy_of_reaction_pred": 8.895426235103514, - "enthalpy_of_reaction_ref": 10.434938748454442, - "enthalpy_of_reaction_abs_error": 1.5395125133509282 - }, - "009388": { - "activation_energy_pred": 42.405285065149656, - "activation_energy_ref": 41.49591894019977, - "activation_energy_abs_error": 0.9093661249498837, - "enthalpy_of_reaction_pred": 21.16886243293993, - "enthalpy_of_reaction_ref": 21.298047903255792, - "enthalpy_of_reaction_abs_error": 0.12918547031586058 - }, - "001581": { - "activation_energy_pred": 74.65402017580345, - "activation_energy_ref": 76.51635682309279, - "activation_energy_abs_error": 1.8623366472893395, - "enthalpy_of_reaction_pred": -24.92971352476161, - "enthalpy_of_reaction_ref": -24.753934593783924, - "enthalpy_of_reaction_abs_error": 0.17577893097768538 - }, - "000453": { - "activation_energy_pred": 62.30176374549046, - "activation_energy_ref": 63.65256261121249, - "activation_energy_abs_error": 1.3507988657220267, - "enthalpy_of_reaction_pred": -18.32007403107127, - "enthalpy_of_reaction_ref": -18.171545629855245, - "enthalpy_of_reaction_abs_error": 0.1485284012160264 - }, - "005121": { - "activation_energy_pred": 90.21538607066032, - "activation_energy_ref": 95.02650711752358, - "activation_energy_abs_error": 4.8111210468632635, - "enthalpy_of_reaction_pred": 26.07823691208614, - "enthalpy_of_reaction_ref": 26.31617685215315, - "enthalpy_of_reaction_abs_error": 0.23793994006700814 - }, - "007676": { - "activation_energy_pred": 78.05455020492082, - "activation_energy_ref": 77.60005152615486, - "activation_energy_abs_error": 0.4544986787659582, - "enthalpy_of_reaction_pred": 39.027275102445856, - "enthalpy_of_reaction_ref": 41.42559533653548, - "enthalpy_of_reaction_abs_error": 2.398320234089624 - }, - "011713": { - "activation_energy_pred": 153.04637137698592, - "activation_energy_ref": 155.29070324343047, - "activation_energy_abs_error": 2.244331866444554, - "enthalpy_of_reaction_pred": 153.56433290458517, - "enthalpy_of_reaction_ref": 152.31870597053785, - "enthalpy_of_reaction_abs_error": 1.2456269340473227 - }, - "002304": { - "activation_energy_pred": 50.55754910851829, - "activation_energy_ref": 49.9394996810297, - "activation_energy_abs_error": 0.6180494274885859, - "enthalpy_of_reaction_pred": 41.53826250808197, - "enthalpy_of_reaction_ref": 34.25189568271162, - "enthalpy_of_reaction_abs_error": 7.286366825370351 - }, - "007444": { - "activation_energy_pred": 86.2968945139146, - "activation_energy_ref": 87.9568249990989, - "activation_energy_abs_error": 1.6599304851843044, - "enthalpy_of_reaction_pred": 65.17307221377268, - "enthalpy_of_reaction_ref": 63.73127350615687, - "enthalpy_of_reaction_abs_error": 1.441798707615817 - }, - "006596": { - "activation_energy_pred": 119.98691387529834, - "activation_energy_ref": 125.22368315022322, - "activation_energy_abs_error": 5.236769274924882, - "enthalpy_of_reaction_pred": -4.2112524201511405, - "enthalpy_of_reaction_ref": -3.295150081918109, - "enthalpy_of_reaction_abs_error": 0.9161023382330313 - }, - "011521": { - "activation_energy_pred": 104.78586904311669, - "activation_energy_ref": 109.11031154205557, - "activation_energy_abs_error": 4.324442498938879, - "enthalpy_of_reaction_pred": 65.89371433915221, - "enthalpy_of_reaction_ref": 73.78648413470364, - "enthalpy_of_reaction_abs_error": 7.89276979555143 - }, - "002136": { - "activation_energy_pred": 102.98426372968243, - "activation_energy_ref": 106.25087440459174, - "activation_energy_abs_error": 3.266610674909316, - "enthalpy_of_reaction_pred": 65.75859394064173, - "enthalpy_of_reaction_ref": 66.32450193277327, - "enthalpy_of_reaction_abs_error": 0.5659079921315424 - }, - "000661": { - "activation_energy_pred": 77.48028851125855, - "activation_energy_ref": 78.18664673352032, - "activation_energy_abs_error": 0.7063582222617697, - "enthalpy_of_reaction_pred": 38.35167310992256, - "enthalpy_of_reaction_ref": 41.26384504910675, - "enthalpy_of_reaction_abs_error": 2.9121719391841907 - }, - "005313": { - "activation_energy_pred": 62.718384974228684, - "activation_energy_ref": 65.64719747321215, - "activation_energy_abs_error": 2.9288124989834614, - "enthalpy_of_reaction_pred": 32.057314546080306, - "enthalpy_of_reaction_ref": 33.83569527021609, - "enthalpy_of_reaction_abs_error": 1.7783807241357863 - }, - "009343": { - "activation_energy_pred": 90.80090779752936, - "activation_energy_ref": 102.1165905094822, - "activation_energy_abs_error": 11.315682711952832, - "enthalpy_of_reaction_pred": 31.302892321080435, - "enthalpy_of_reaction_ref": 31.56082893180428, - "enthalpy_of_reaction_abs_error": 0.25793661072384566 - }, - "003679": { - "activation_energy_pred": 92.4336126128328, - "activation_energy_ref": 93.53836155167664, - "activation_energy_abs_error": 1.1047489388438407, - "enthalpy_of_reaction_pred": 89.65238441020483, - "enthalpy_of_reaction_ref": 50.00497684092261, - "enthalpy_of_reaction_abs_error": 39.64740756928222 - }, - "008291": { - "activation_energy_pred": 118.83839048797381, - "activation_energy_ref": 118.7839883294655, - "activation_energy_abs_error": 0.054402158508310094, - "enthalpy_of_reaction_pred": 79.94623578403844, - "enthalpy_of_reaction_ref": 81.60951293553808, - "enthalpy_of_reaction_abs_error": 1.663277151499642 - }, - "001912": { - "activation_energy_pred": 98.4577303796541, - "activation_energy_ref": 98.60716025726288, - "activation_energy_abs_error": 0.14942987760878168, - "enthalpy_of_reaction_pred": 8.073443810892059, - "enthalpy_of_reaction_ref": 6.004488025471801, - "enthalpy_of_reaction_abs_error": 2.0689557854202576 - }, - "006139": { - "activation_energy_pred": 88.7515817534877, - "activation_energy_ref": 89.39814731577644, - "activation_energy_abs_error": 0.6465655622887425, - "enthalpy_of_reaction_pred": 67.19987819142989, - "enthalpy_of_reaction_ref": 68.06171365542104, - "enthalpy_of_reaction_abs_error": 0.8618354639911558 - }, - "006905": { - "activation_energy_pred": 113.20837388347718, - "activation_energy_ref": 118.28292793140281, - "activation_energy_abs_error": 5.074554047925631, - "enthalpy_of_reaction_pred": 48.77846386146848, - "enthalpy_of_reaction_ref": 50.66815719229635, - "enthalpy_of_reaction_abs_error": 1.8896933308278676 - }, - "002599": { - "activation_energy_pred": 59.03635411488358, - "activation_energy_ref": 61.818720143448445, - "activation_energy_abs_error": 2.7823660285648657, - "enthalpy_of_reaction_pred": 22.55384651766508, - "enthalpy_of_reaction_ref": 22.11872409065836, - "enthalpy_of_reaction_abs_error": 0.43512242700671777 - }, - "009171": { - "activation_energy_pred": 104.0427068513236, - "activation_energy_ref": 105.51251145562856, - "activation_energy_abs_error": 1.4698046043049544, - "enthalpy_of_reaction_pred": 14.863243835890898, - "enthalpy_of_reaction_ref": 15.004439416283276, - "enthalpy_of_reaction_abs_error": 0.14119558039237745 - }, - "010860": { - "activation_energy_pred": 53.71035840699915, - "activation_energy_ref": 56.0363336915907, - "activation_energy_abs_error": 2.32597528459155, - "enthalpy_of_reaction_pred": 27.587081362085883, - "enthalpy_of_reaction_ref": 28.242989049409516, - "enthalpy_of_reaction_abs_error": 0.6559076873236336 - }, - "001778": { - "activation_energy_pred": 75.99396412767237, - "activation_energy_ref": 76.10784609962138, - "activation_energy_abs_error": 0.11388197194901295, - "enthalpy_of_reaction_pred": -12.566197061270941, - "enthalpy_of_reaction_ref": -12.952659527596552, - "enthalpy_of_reaction_abs_error": 0.3864624663256109 - }, - "010438": { - "activation_energy_pred": 89.15694294901914, - "activation_energy_ref": 90.69975164113566, - "activation_energy_abs_error": 1.5428086921165232, - "enthalpy_of_reaction_pred": 13.376919452333823, - "enthalpy_of_reaction_ref": 9.304200791375479, - "enthalpy_of_reaction_abs_error": 4.072718660958344 - }, - "003813": { - "activation_energy_pred": 42.45032519797678, - "activation_energy_ref": 42.01721927910694, - "activation_energy_abs_error": 0.43310591886984184, - "enthalpy_of_reaction_pred": 16.856269713898655, - "enthalpy_of_reaction_ref": 16.014172906114254, - "enthalpy_of_reaction_abs_error": 0.8420968077844009 - }, - "009515": { - "activation_energy_pred": 171.33266530843684, - "activation_energy_ref": 174.7779373972444, - "activation_energy_abs_error": 3.445272088807542, - "enthalpy_of_reaction_pred": 79.02291306090774, - "enthalpy_of_reaction_ref": 79.23364104435313, - "enthalpy_of_reaction_abs_error": 0.21072798344539478 - }, - "009727": { - "activation_energy_pred": 118.6582299566362, - "activation_energy_ref": 121.85978507818072, - "activation_energy_abs_error": 3.2015551215445157, - "enthalpy_of_reaction_pred": 38.666954039770644, - "enthalpy_of_reaction_ref": 42.6688522642944, - "enthalpy_of_reaction_abs_error": 4.001898224523757 - }, - "000498": { - "activation_energy_pred": 124.0630458969681, - "activation_energy_ref": 126.0281289939594, - "activation_energy_abs_error": 1.9650830969912931, - "enthalpy_of_reaction_pred": 97.63574795538443, - "enthalpy_of_reaction_ref": 97.38294554300955, - "enthalpy_of_reaction_abs_error": 0.25280241237487644 - }, - "004804": { - "activation_energy_pred": 57.989171026449185, - "activation_energy_ref": 57.72904388720053, - "activation_energy_abs_error": 0.2601271392486524, - "enthalpy_of_reaction_pred": 40.01815802484634, - "enthalpy_of_reaction_ref": 36.66275712434435, - "enthalpy_of_reaction_abs_error": 3.3554009005019907 - }, - "004038": { - "activation_energy_pred": 60.33125793392537, - "activation_energy_ref": 61.06522329809377, - "activation_energy_abs_error": 0.7339653641683981, - "enthalpy_of_reaction_pred": 52.07765359169571, - "enthalpy_of_reaction_ref": 53.94906268417253, - "enthalpy_of_reaction_abs_error": 1.8714090924768243 - }, - "002935": { - "activation_energy_pred": 88.21110015944578, - "activation_energy_ref": 89.58179787124391, - "activation_energy_abs_error": 1.3706977117981296, - "enthalpy_of_reaction_pred": 71.80523177390569, - "enthalpy_of_reaction_ref": 72.84160600564792, - "enthalpy_of_reaction_abs_error": 1.0363742317422293 - }, - "008433": { - "activation_energy_pred": 67.01971766009228, - "activation_energy_ref": 69.14621834768332, - "activation_energy_abs_error": 2.126500687591033, - "enthalpy_of_reaction_pred": 57.786490428698016, - "enthalpy_of_reaction_ref": 59.142341004277114, - "enthalpy_of_reaction_abs_error": 1.3558505755790975 - }, - "002109": { - "activation_energy_pred": 54.49856073164847, - "activation_energy_ref": 57.20559319885797, - "activation_energy_abs_error": 2.707032467209501, - "enthalpy_of_reaction_pred": 16.709889282181393, - "enthalpy_of_reaction_ref": 18.577414287487045, - "enthalpy_of_reaction_abs_error": 1.8675250053056516 - }, - "007649": { - "activation_energy_pred": 72.40201353398152, - "activation_energy_ref": 73.39294911257457, - "activation_energy_abs_error": 0.9909355785930529, - "enthalpy_of_reaction_pred": 31.798333782266127, - "enthalpy_of_reaction_ref": 33.83736902612145, - "enthalpy_of_reaction_abs_error": 2.0390352438553236 - }, - "008601": { - "activation_energy_pred": 66.62561649776762, - "activation_energy_ref": 74.6574333673343, - "activation_energy_abs_error": 8.031816869566683, - "enthalpy_of_reaction_pred": 40.84014044911601, - "enthalpy_of_reaction_ref": 39.09324066102272, - "enthalpy_of_reaction_abs_error": 1.7468997880932875 - }, - "005922": { - "activation_energy_pred": 71.70389147501555, - "activation_energy_ref": 74.65938329021446, - "activation_energy_abs_error": 2.9554918151989114, - "enthalpy_of_reaction_pred": -2.9726487672014628, - "enthalpy_of_reaction_ref": -2.9242428623256274, - "enthalpy_of_reaction_abs_error": 0.048405904875835404 - }, - "011348": { - "activation_energy_pred": 135.44693947129417, - "activation_energy_ref": 148.47700557342614, - "activation_energy_abs_error": 13.030066102131968, - "enthalpy_of_reaction_pred": 97.68078808824066, - "enthalpy_of_reaction_ref": 106.92648571816972, - "enthalpy_of_reaction_abs_error": 9.245697629929055 - }, - "008265": { - "activation_energy_pred": 56.77308743985486, - "activation_energy_ref": 57.97374420973938, - "activation_energy_abs_error": 1.2006567698845174, - "enthalpy_of_reaction_pred": 15.40372542993282, - "enthalpy_of_reaction_ref": 17.43735097523313, - "enthalpy_of_reaction_abs_error": 2.0336255453003105 - }, - "000008": { - "activation_energy_pred": 77.27760791347828, - "activation_energy_ref": 79.73847942586872, - "activation_energy_abs_error": 2.4608715123904403, - "enthalpy_of_reaction_pred": 55.00526222604094, - "enthalpy_of_reaction_ref": 55.68012870469829, - "enthalpy_of_reaction_abs_error": 0.6748664786573499 - }, - "000834": { - "activation_energy_pred": 130.93166615447262, - "activation_energy_ref": 132.94261572594405, - "activation_energy_abs_error": 2.0109495714714285, - "enthalpy_of_reaction_pred": 87.96337942883838, - "enthalpy_of_reaction_ref": 91.09065168828238, - "enthalpy_of_reaction_abs_error": 3.1272722594439983 - }, - "005748": { - "activation_energy_pred": 105.8893522976141, - "activation_energy_ref": 108.09086401766399, - "activation_energy_abs_error": 2.2015117200498935, - "enthalpy_of_reaction_pred": 76.05026429370628, - "enthalpy_of_reaction_ref": 71.84353245719103, - "enthalpy_of_reaction_abs_error": 4.206731836515246 - }, - "009185": { - "activation_energy_pred": 98.3901701804134, - "activation_energy_ref": 102.56142869626638, - "activation_energy_abs_error": 4.171258515852969, - "enthalpy_of_reaction_pred": 52.20151395702851, - "enthalpy_of_reaction_ref": 52.20995324742398, - "enthalpy_of_reaction_abs_error": 0.008439290395472199 - }, - "011946": { - "activation_energy_pred": 80.824518374342, - "activation_energy_ref": 80.8047894188494, - "activation_energy_abs_error": 0.019728955492610112, - "enthalpy_of_reaction_pred": 15.85412675832049, - "enthalpy_of_reaction_ref": 15.41990670945961, - "enthalpy_of_reaction_abs_error": 0.4342200488608796 - }, - "010894": { - "activation_energy_pred": 132.93595206568716, - "activation_energy_ref": 141.58323217538418, - "activation_energy_abs_error": 8.647280109697022, - "enthalpy_of_reaction_pred": 111.71078946668422, - "enthalpy_of_reaction_ref": 110.46438444263185, - "enthalpy_of_reaction_abs_error": 1.2464050240523648 - }, - "008057": { - "activation_energy_pred": 111.0464475073386, - "activation_energy_ref": 110.74824581027497, - "activation_energy_abs_error": 0.2982016970636323, - "enthalpy_of_reaction_pred": 9.548508161242353, - "enthalpy_of_reaction_ref": 9.76809788349783, - "enthalpy_of_reaction_abs_error": 0.21958972225547768 - }, - "007823": { - "activation_energy_pred": 71.07332961531938, - "activation_energy_ref": 73.59977980449912, - "activation_energy_abs_error": 2.526450189179741, - "enthalpy_of_reaction_pred": 66.389155800367, - "enthalpy_of_reaction_ref": 67.25725777147454, - "enthalpy_of_reaction_abs_error": 0.8681019711075351 - }, - "007443": { - "activation_energy_pred": 94.49419869008125, - "activation_energy_ref": 96.72657925405656, - "activation_energy_abs_error": 2.232380563975312, - "enthalpy_of_reaction_pred": 24.220331432588864, - "enthalpy_of_reaction_ref": 24.970977688237326, - "enthalpy_of_reaction_abs_error": 0.7506462556484621 - }, - "011526": { - "activation_energy_pred": 123.74776496709092, - "activation_energy_ref": 127.88004197686678, - "activation_energy_abs_error": 4.132277009775862, - "enthalpy_of_reaction_pred": 69.47440489963628, - "enthalpy_of_reaction_ref": 71.84823708373006, - "enthalpy_of_reaction_abs_error": 2.3738321840937715 - }, - "006591": { - "activation_energy_pred": 82.06312202732079, - "activation_energy_ref": 83.34854136075592, - "activation_energy_abs_error": 1.2854193334351294, - "enthalpy_of_reaction_pred": -2.9839088003791403, - "enthalpy_of_reaction_ref": -3.7564002136641648, - "enthalpy_of_reaction_abs_error": 0.7724914132850245 - }, - "002131": { - "activation_energy_pred": 123.73650493389869, - "activation_energy_ref": 126.26412714089383, - "activation_energy_abs_error": 2.5276222069951473, - "enthalpy_of_reaction_pred": 62.96610570482153, - "enthalpy_of_reaction_ref": 59.694352220511064, - "enthalpy_of_reaction_abs_error": 3.271753484310466 - }, - "000666": { - "activation_energy_pred": 91.26256915909471, - "activation_energy_ref": 95.84786760405404, - "activation_energy_abs_error": 4.585298444959335, - "enthalpy_of_reaction_pred": -3.5581704940414056, - "enthalpy_of_reaction_ref": -5.709577910747612, - "enthalpy_of_reaction_abs_error": 2.1514074167062063 - }, - "005314": { - "activation_energy_pred": 132.65445123543032, - "activation_energy_ref": 137.08033969061216, - "activation_energy_abs_error": 4.425888455181848, - "enthalpy_of_reaction_pred": 29.422466775169596, - "enthalpy_of_reaction_ref": 28.584694175428012, - "enthalpy_of_reaction_abs_error": 0.8377725997415837 - }, - "001586": { - "activation_energy_pred": 50.28730831146822, - "activation_energy_ref": 52.46152887723292, - "activation_energy_abs_error": 2.174220565764699, - "enthalpy_of_reaction_pred": -43.71144891742733, - "enthalpy_of_reaction_ref": -44.59628431536839, - "enthalpy_of_reaction_abs_error": 0.8848353979410604 - }, - "000454": { - "activation_energy_pred": 63.14626623617369, - "activation_energy_ref": 65.2030680582684, - "activation_energy_abs_error": 2.0568018220947124, - "enthalpy_of_reaction_pred": 1.7115250477509107, - "enthalpy_of_reaction_ref": 1.0831227909366135, - "enthalpy_of_reaction_abs_error": 0.6284022568142973 - }, - "005126": { - "activation_energy_pred": 99.24593270427431, - "activation_energy_ref": 107.8664427298354, - "activation_energy_abs_error": 8.620510025561089, - "enthalpy_of_reaction_pred": 62.605784642131766, - "enthalpy_of_reaction_ref": 54.97033601003932, - "enthalpy_of_reaction_abs_error": 7.635448632092448 - }, - "007671": { - "activation_energy_pred": 69.87976609516772, - "activation_energy_ref": 70.35031391665689, - "activation_energy_abs_error": 0.47054782148916274, - "enthalpy_of_reaction_pred": 61.772542184684426, - "enthalpy_of_reaction_ref": 64.35439767022035, - "enthalpy_of_reaction_abs_error": 2.5818554855359253 - }, - "011714": { - "activation_energy_pred": 95.46256154606817, - "activation_energy_ref": 96.68079980407492, - "activation_energy_abs_error": 1.2182382580067497, - "enthalpy_of_reaction_pred": 57.246008834656095, - "enthalpy_of_reaction_ref": 56.09474929940188, - "enthalpy_of_reaction_abs_error": 1.151259535254212 - }, - "008639": { - "activation_energy_pred": 94.11135756096337, - "activation_energy_ref": 87.16027730310452, - "activation_energy_abs_error": 6.951080257858848, - "enthalpy_of_reaction_pred": 44.65729170697159, - "enthalpy_of_reaction_ref": 45.06824509217404, - "enthalpy_of_reaction_abs_error": 0.41095338520244695 - }, - "002303": { - "activation_energy_pred": 101.2164385158685, - "activation_energy_ref": 100.78285983379465, - "activation_energy_abs_error": 0.43357868207385764, - "enthalpy_of_reaction_pred": 16.912569879961666, - "enthalpy_of_reaction_ref": 15.931452539487509, - "enthalpy_of_reaction_abs_error": 0.9811173404741567 - }, - "000030": { - "activation_energy_pred": 126.66411356822937, - "activation_energy_ref": 131.01161233033054, - "activation_energy_abs_error": 4.347498762101168, - "enthalpy_of_reaction_pred": 21.957064757560147, - "enthalpy_of_reaction_ref": 21.85642068478046, - "enthalpy_of_reaction_abs_error": 0.10064407277968712 - }, - "004490": { - "activation_energy_pred": 87.5805382997496, - "activation_energy_ref": 88.47084829921369, - "activation_energy_abs_error": 0.8903099994640797, - "enthalpy_of_reaction_pred": 62.4031040443806, - "enthalpy_of_reaction_ref": 60.85012460441794, - "enthalpy_of_reaction_abs_error": 1.5529794399626553 - }, - "005542": { - "activation_energy_pred": 63.96824866044335, - "activation_energy_ref": 67.32708288167487, - "activation_energy_abs_error": 3.3588342212315183, - "enthalpy_of_reaction_pred": -10.809631880634697, - "enthalpy_of_reaction_ref": -9.504360367543995, - "enthalpy_of_reaction_abs_error": 1.3052715130907018 - }, - "011370": { - "activation_energy_pred": 91.22878905944526, - "activation_energy_ref": 92.48269920179155, - "activation_energy_abs_error": 1.2539101423462853, - "enthalpy_of_reaction_pred": 52.38167448833701, - "enthalpy_of_reaction_ref": 51.289146506402176, - "enthalpy_of_reaction_abs_error": 1.0925279819348361 - }, - "007215": { - "activation_energy_pred": 86.56713531093556, - "activation_energy_ref": 91.2278942175908, - "activation_energy_abs_error": 4.660758906655246, - "enthalpy_of_reaction_pred": 4.233772486593807, - "enthalpy_of_reaction_ref": 7.430318514350802, - "enthalpy_of_reaction_abs_error": 3.1965460277569946 - }, - "002767": { - "activation_energy_pred": 98.02984911770909, - "activation_energy_ref": 101.55488307995256, - "activation_energy_abs_error": 3.5250339622434694, - "enthalpy_of_reaction_pred": 72.42453360042418, - "enthalpy_of_reaction_ref": 75.90718545718119, - "enthalpy_of_reaction_abs_error": 3.482651856757002 - }, - "009981": { - "activation_energy_pred": 63.30390670109773, - "activation_energy_ref": 73.97945245253504, - "activation_energy_abs_error": 10.675545751437312, - "enthalpy_of_reaction_pred": -2.747448102978524, - "enthalpy_of_reaction_ref": -0.24451351299649104, - "enthalpy_of_reaction_abs_error": 2.5029345899820328 - }, - "011142": { - "activation_energy_pred": 64.02454882647726, - "activation_energy_ref": 65.12936186493607, - "activation_energy_abs_error": 1.1048130384588148, - "enthalpy_of_reaction_pred": 14.750643503793981, - "enthalpy_of_reaction_ref": 11.762622931331862, - "enthalpy_of_reaction_abs_error": 2.988020572462119 - }, - "007027": { - "activation_energy_pred": 107.84859807600151, - "activation_energy_ref": 111.73207614920102, - "activation_energy_abs_error": 3.8834780731995124, - "enthalpy_of_reaction_pred": 56.00740518167731, - "enthalpy_of_reaction_ref": 53.17072788515361, - "enthalpy_of_reaction_abs_error": 2.8366772965237033 - }, - "010090": { - "activation_energy_pred": 91.8818709855841, - "activation_energy_ref": 101.48570016294252, - "activation_energy_abs_error": 9.60382917735842, - "enthalpy_of_reaction_pred": 64.3623498227389, - "enthalpy_of_reaction_ref": 65.06028537353268, - "enthalpy_of_reaction_abs_error": 0.6979355507937726 - }, - "008853": { - "activation_energy_pred": 95.48508161248174, - "activation_energy_ref": 119.5577441919595, - "activation_energy_abs_error": 24.072662579477765, - "enthalpy_of_reaction_pred": 1.0134029888140503, - "enthalpy_of_reaction_ref": 1.024492574913893, - "enthalpy_of_reaction_abs_error": 0.011089586099842563 - }, - "002555": { - "activation_energy_pred": 63.810608195490204, - "activation_energy_ref": 66.42727480319445, - "activation_energy_abs_error": 2.6166666077042464, - "enthalpy_of_reaction_pred": -9.503468028415227, - "enthalpy_of_reaction_ref": -7.393452898802934, - "enthalpy_of_reaction_abs_error": 2.110015129612293 - }, - "003487": { - "activation_energy_pred": 70.9945093828428, - "activation_energy_ref": 74.17082658267464, - "activation_energy_abs_error": 3.1763171998318285, - "enthalpy_of_reaction_pred": 7.45414198434446, - "enthalpy_of_reaction_ref": 8.877170444233343, - "enthalpy_of_reaction_abs_error": 1.423028459888883 - }, - "000202": { - "activation_energy_pred": 95.46256154606817, - "activation_energy_ref": 98.10250736752641, - "activation_energy_abs_error": 2.639945821458241, - "enthalpy_of_reaction_pred": 26.235877377010183, - "enthalpy_of_reaction_ref": 26.53291165115661, - "enthalpy_of_reaction_abs_error": 0.29703427414642647 - }, - "005770": { - "activation_energy_pred": 83.81968720795703, - "activation_energy_ref": 85.3221830195398, - "activation_energy_abs_error": 1.5024958115827758, - "enthalpy_of_reaction_pred": 65.4095329112024, - "enthalpy_of_reaction_ref": 65.66393534652889, - "enthalpy_of_reaction_abs_error": 0.2544024353264831 - }, - "001116": { - "activation_energy_pred": 92.21967198187485, - "activation_energy_ref": 93.19048110514996, - "activation_energy_abs_error": 0.970809123275103, - "enthalpy_of_reaction_pred": 36.099666468129726, - "enthalpy_of_reaction_ref": 35.45242128762766, - "enthalpy_of_reaction_abs_error": 0.6472451805020683 - }, - "004464": { - "activation_energy_pred": 103.93010651922668, - "activation_energy_ref": 107.65862948363065, - "activation_energy_abs_error": 3.7285229644039646, - "enthalpy_of_reaction_pred": 73.56179695451283, - "enthalpy_of_reaction_ref": 78.55422401145916, - "enthalpy_of_reaction_abs_error": 4.992427056946326 - }, - "006333": { - "activation_energy_pred": 124.69360775669338, - "activation_energy_ref": 124.70908078443608, - "activation_energy_abs_error": 0.015473027742700651, - "enthalpy_of_reaction_pred": 8.399984773946926, - "enthalpy_of_reaction_ref": 9.321015534631442, - "enthalpy_of_reaction_abs_error": 0.9210307606845163 - }, - "011384": { - "activation_energy_pred": 59.58809574210318, - "activation_energy_ref": 61.078897858562414, - "activation_energy_abs_error": 1.4908021164592355, - "enthalpy_of_reaction_pred": 34.095380556886084, - "enthalpy_of_reaction_ref": 32.67344924781355, - "enthalpy_of_reaction_abs_error": 1.4219313090725336 - }, - "010256": { - "activation_energy_pred": 105.12367003940744, - "activation_energy_ref": 100.91350705051445, - "activation_energy_abs_error": 4.210162988892989, - "enthalpy_of_reaction_pred": 62.35806391155347, - "enthalpy_of_reaction_ref": 64.27733367381734, - "enthalpy_of_reaction_abs_error": 1.9192697622638661 - }, - "002793": { - "activation_energy_pred": 39.92807775916299, - "activation_energy_ref": 39.16585141111864, - "activation_energy_abs_error": 0.7622263480443507, - "enthalpy_of_reaction_pred": 27.879842225520406, - "enthalpy_of_reaction_ref": 29.104946385341464, - "enthalpy_of_reaction_abs_error": 1.2251041598210577 - }, - "003641": { - "activation_energy_pred": 85.1258510602056, - "activation_energy_ref": 88.94404872096493, - "activation_energy_abs_error": 3.818197660759324, - "enthalpy_of_reaction_pred": 10.066469688870711, - "enthalpy_of_reaction_ref": 12.694934618892148, - "enthalpy_of_reaction_abs_error": 2.628464930021437 - }, - "009975": { - "activation_energy_pred": 75.93766396160936, - "activation_energy_ref": 74.24962677224539, - "activation_energy_abs_error": 1.6880371893639676, - "enthalpy_of_reaction_pred": -13.421959585160948, - "enthalpy_of_reaction_ref": -15.697692342248047, - "enthalpy_of_reaction_abs_error": 2.2757327570870984 - }, - "006101": { - "activation_energy_pred": 81.89422152918996, - "activation_energy_ref": 83.65248372101632, - "activation_energy_abs_error": 1.7582621918263612, - "enthalpy_of_reaction_pred": -1.6777449481451185, - "enthalpy_of_reaction_ref": -2.392561571774422, - "enthalpy_of_reaction_abs_error": 0.7148166236293036 - }, - "010064": { - "activation_energy_pred": 122.93704257605714, - "activation_energy_ref": 126.3912753649638, - "activation_energy_abs_error": 3.4542327889066655, - "enthalpy_of_reaction_pred": 96.29580400351551, - "enthalpy_of_reaction_ref": 91.98043279329431, - "enthalpy_of_reaction_abs_error": 4.315371210221201 - }, - "009149": { - "activation_energy_pred": 66.41167586678057, - "activation_energy_ref": 66.97060888147098, - "activation_energy_abs_error": 0.5589330146904103, - "enthalpy_of_reaction_pred": 48.688383595785126, - "enthalpy_of_reaction_ref": 46.759132498380495, - "enthalpy_of_reaction_abs_error": 1.9292510974046309 - }, - "010858": { - "activation_energy_pred": 85.08081092732027, - "activation_energy_ref": 85.8263424358156, - "activation_energy_abs_error": 0.7455315084953327, - "enthalpy_of_reaction_pred": 6.665939659724245, - "enthalpy_of_reaction_ref": 1.8107576500915457, - "enthalpy_of_reaction_abs_error": 4.855182009632699 - }, - "003473": { - "activation_energy_pred": 101.07005808415124, - "activation_energy_ref": 100.76127702274243, - "activation_energy_abs_error": 0.30878106140880845, - "enthalpy_of_reaction_pred": 40.31091888828087, - "enthalpy_of_reaction_ref": 43.34213376080152, - "enthalpy_of_reaction_abs_error": 3.03121487252065 - }, - "001324": { - "activation_energy_pred": 82.76124408628675, - "activation_energy_ref": 84.20631785219302, - "activation_energy_abs_error": 1.4450737659062725, - "enthalpy_of_reaction_pred": 20.673420971783344, - "enthalpy_of_reaction_ref": 21.696029143582564, - "enthalpy_of_reaction_abs_error": 1.0226081717992201 - }, - "004656": { - "activation_energy_pred": 83.95480760643841, - "activation_energy_ref": 86.40039580006851, - "activation_energy_abs_error": 2.445588193630101, - "enthalpy_of_reaction_pred": 13.72598048177315, - "enthalpy_of_reaction_ref": 16.336610793689033, - "enthalpy_of_reaction_abs_error": 2.610630311915884 - }, - "005784": { - "activation_energy_pred": 69.73338566345046, - "activation_energy_ref": 70.84340174443787, - "activation_energy_abs_error": 1.110016080987407, - "enthalpy_of_reaction_pred": 68.02186061567045, - "enthalpy_of_reaction_ref": 67.64420469742618, - "enthalpy_of_reaction_abs_error": 0.37765591824427247 - }, - "010400": { - "activation_energy_pred": 131.26946715073427, - "activation_energy_ref": 141.809925047477, - "activation_energy_abs_error": 10.540457896742737, - "enthalpy_of_reaction_pred": 62.67334484140156, - "enthalpy_of_reaction_ref": 58.01346624825965, - "enthalpy_of_reaction_abs_error": 4.6598785931419116 - }, - "006565": { - "activation_energy_pred": 101.12635825018515, - "activation_energy_ref": 99.8969291895628, - "activation_energy_abs_error": 1.2294290606223512, - "enthalpy_of_reaction_pred": 39.10609533492243, - "enthalpy_of_reaction_ref": 37.47137188990018, - "enthalpy_of_reaction_abs_error": 1.6347234450222459 - }, - "003017": { - "activation_energy_pred": 72.68351436420926, - "activation_energy_ref": 75.52992909698514, - "activation_energy_abs_error": 2.8464147327758837, - "enthalpy_of_reaction_pred": 16.49594865119434, - "enthalpy_of_reaction_ref": 18.33842392452061, - "enthalpy_of_reaction_abs_error": 1.8424752733262721 - }, - "001740": { - "activation_energy_pred": 67.01971766006318, - "activation_energy_ref": 68.68025461593061, - "activation_energy_abs_error": 1.6605369558674283, - "enthalpy_of_reaction_pred": 51.95379322642111, - "enthalpy_of_reaction_ref": 52.702359223447274, - "enthalpy_of_reaction_abs_error": 0.7485659970261622 - }, - "000692": { - "activation_energy_pred": 110.17942495024181, - "activation_energy_ref": 113.42814791295677, - "activation_energy_abs_error": 3.2487229627149645, - "enthalpy_of_reaction_pred": 46.931818415177986, - "enthalpy_of_reaction_ref": 47.74569921786315, - "enthalpy_of_reaction_abs_error": 0.813880802685162 - }, - "004232": { - "activation_energy_pred": 86.09421391613432, - "activation_energy_ref": 89.76933992665727, - "activation_energy_abs_error": 3.675126010522945, - "enthalpy_of_reaction_pred": 80.768218208279, - "enthalpy_of_reaction_ref": 83.5165134043782, - "enthalpy_of_reaction_abs_error": 2.748295196099207 - }, - "001572": { - "activation_energy_pred": 113.55743491294561, - "activation_energy_ref": 116.53415710816626, - "activation_energy_abs_error": 2.9767221952206455, - "enthalpy_of_reaction_pred": 51.66103236298659, - "enthalpy_of_reaction_ref": 56.26324317994295, - "enthalpy_of_reaction_abs_error": 4.602210816956358 - }, - "004000": { - "activation_energy_pred": 98.82931147556519, - "activation_energy_ref": 99.14818296724115, - "activation_energy_abs_error": 0.3188714916759636, - "enthalpy_of_reaction_pred": 81.15105933739687, - "enthalpy_of_reaction_ref": 70.52341039068415, - "enthalpy_of_reaction_abs_error": 10.627648946712725 - }, - "010632": { - "activation_energy_pred": 94.24647795947385, - "activation_energy_ref": 93.80899796925951, - "activation_energy_abs_error": 0.43747999021434225, - "enthalpy_of_reaction_pred": 93.45827563485363, - "enthalpy_of_reaction_ref": 90.77572126098676, - "enthalpy_of_reaction_abs_error": 2.6825543738668784 - }, - "007685": { - "activation_energy_pred": 86.11673398257699, - "activation_energy_ref": 87.13521545412368, - "activation_energy_abs_error": 1.0184814715466928, - "enthalpy_of_reaction_pred": 57.989171026449185, - "enthalpy_of_reaction_ref": 56.87134489318123, - "enthalpy_of_reaction_abs_error": 1.117826133267954 - }, - "006757": { - "activation_energy_pred": 48.26050233384012, - "activation_energy_ref": 50.74207473083516, - "activation_energy_abs_error": 2.481572396995034, - "enthalpy_of_reaction_pred": -13.91740104634664, - "enthalpy_of_reaction_ref": -11.209975420497358, - "enthalpy_of_reaction_abs_error": 2.7074256258492824 - }, - "003225": { - "activation_energy_pred": 76.4668855224445, - "activation_energy_ref": 77.79321154815261, - "activation_energy_abs_error": 1.3263260257081129, - "enthalpy_of_reaction_pred": 61.54734152049059, - "enthalpy_of_reaction_ref": 61.091020399850095, - "enthalpy_of_reaction_abs_error": 0.4563211206404958 - }, - "007018": { - "activation_energy_pred": 80.05883611613535, - "activation_energy_ref": 82.42578557538218, - "activation_energy_abs_error": 2.3669494592468254, - "enthalpy_of_reaction_pred": 45.64817462937208, - "enthalpy_of_reaction_ref": 39.89862381562125, - "enthalpy_of_reaction_abs_error": 5.7495508137508295 - }, - "011941": { - "activation_energy_pred": 45.87337529353681, - "activation_energy_ref": 46.2461245713348, - "activation_energy_abs_error": 0.3727492777979933, - "enthalpy_of_reaction_pred": -0.6981220589368604, - "enthalpy_of_reaction_ref": -0.6766595680965111, - "enthalpy_of_reaction_abs_error": 0.021462490840349346 - }, - "009182": { - "activation_energy_pred": 84.65292966540437, - "activation_energy_ref": 87.84397313467343, - "activation_energy_abs_error": 3.1910434692690615, - "enthalpy_of_reaction_pred": 56.232605845842045, - "enthalpy_of_reaction_ref": 58.175895940104965, - "enthalpy_of_reaction_abs_error": 1.9432900942629203 - }, - "007824": { - "activation_energy_pred": 86.4770550452522, - "activation_energy_ref": 85.70062361558666, - "activation_energy_abs_error": 0.7764314296655357, - "enthalpy_of_reaction_pred": 13.962441179173766, - "enthalpy_of_reaction_ref": 13.271705412771553, - "enthalpy_of_reaction_abs_error": 0.6907357664022129 - }, - "008050": { - "activation_energy_pred": 124.91880842082901, - "activation_energy_ref": 124.65626111766323, - "activation_energy_abs_error": 0.2625473031657748, - "enthalpy_of_reaction_pred": 35.94202600317658, - "enthalpy_of_reaction_ref": 35.393984721042216, - "enthalpy_of_reaction_abs_error": 0.5480412821343634 - }, - "010893": { - "activation_energy_pred": 80.75695817510132, - "activation_energy_ref": 82.15397107150056, - "activation_energy_abs_error": 1.3970128963992465, - "enthalpy_of_reaction_pred": 68.43848184443777, - "enthalpy_of_reaction_ref": 71.48392636902281, - "enthalpy_of_reaction_abs_error": 3.0454445245850366 - }, - "002758": { - "activation_energy_pred": 51.27819123386871, - "activation_energy_ref": 52.757305268751225, - "activation_energy_abs_error": 1.4791140348825138, - "enthalpy_of_reaction_pred": 27.15920010014088, - "enthalpy_of_reaction_ref": 24.90106893106713, - "enthalpy_of_reaction_abs_error": 2.2581311690737493 - }, - "008262": { - "activation_energy_pred": 90.9585482624534, - "activation_energy_ref": 93.99862178726471, - "activation_energy_abs_error": 3.040073524811305, - "enthalpy_of_reaction_pred": -26.68627870536875, - "enthalpy_of_reaction_ref": -25.938549571088515, - "enthalpy_of_reaction_abs_error": 0.7477291342802346 - }, - "000833": { - "activation_energy_pred": 58.7773733510694, - "activation_energy_ref": 58.584140913328156, - "activation_energy_abs_error": 0.1932324377412442, - "enthalpy_of_reaction_pred": 27.992442557617323, - "enthalpy_of_reaction_ref": 17.06429158645915, - "enthalpy_of_reaction_abs_error": 10.928150971158175 - }, - "008606": { - "activation_energy_pred": 90.30546633634367, - "activation_energy_ref": 100.51664698126842, - "activation_energy_abs_error": 10.211180644924752, - "enthalpy_of_reaction_pred": -2.6798879037378356, - "enthalpy_of_reaction_ref": -1.404045870731352, - "enthalpy_of_reaction_abs_error": 1.2758420330064837 - }, - "005925": { - "activation_energy_pred": 102.12850120579242, - "activation_energy_ref": 104.98070472592372, - "activation_energy_abs_error": 2.8522035201312974, - "enthalpy_of_reaction_pred": 27.519521162845194, - "enthalpy_of_reaction_ref": 28.37469443527516, - "enthalpy_of_reaction_abs_error": 0.8551732724299654 - }, - "005119": { - "activation_energy_pred": 81.47760030045174, - "activation_energy_ref": 85.3807861272362, - "activation_energy_abs_error": 3.9031858267844655, - "enthalpy_of_reaction_pred": 24.569392462086398, - "enthalpy_of_reaction_ref": 26.12714370887261, - "enthalpy_of_reaction_abs_error": 1.5577512467862107 - }, - "000659": { - "activation_energy_pred": 90.7783877311158, - "activation_energy_ref": 94.41439819167135, - "activation_energy_abs_error": 3.6360104605555534, - "enthalpy_of_reaction_pred": 3.4230500955309253, - "enthalpy_of_reaction_ref": 3.4003818480705377, - "enthalpy_of_reaction_abs_error": 0.022668247460387647 - }, - "011519": { - "activation_energy_pred": 92.17463184901862, - "activation_energy_ref": 95.8358048015798, - "activation_energy_abs_error": 3.6611729525611736, - "enthalpy_of_reaction_pred": 14.1876418433676, - "enthalpy_of_reaction_ref": 14.490519717917778, - "enthalpy_of_reaction_abs_error": 0.3028778745501768 - }, - "002932": { - "activation_energy_pred": 106.745114821475, - "activation_energy_ref": 110.5238473637437, - "activation_energy_abs_error": 3.778732542268699, - "enthalpy_of_reaction_pred": 68.46100191082223, - "enthalpy_of_reaction_ref": 58.194401821354404, - "enthalpy_of_reaction_abs_error": 10.266600089467829 - }, - "008434": { - "activation_energy_pred": 67.22239825784345, - "activation_energy_ref": 67.59282773762243, - "activation_energy_abs_error": 0.3704294797789771, - "enthalpy_of_reaction_pred": 62.110343180946074, - "enthalpy_of_reaction_ref": 58.64885025264812, - "enthalpy_of_reaction_abs_error": 3.4614929282979574 - }, - "006768": { - "activation_energy_pred": 74.11353858176153, - "activation_energy_ref": 77.21382529489347, - "activation_energy_abs_error": 3.1002867131319363, - "enthalpy_of_reaction_pred": 8.602665371698095, - "enthalpy_of_reaction_ref": 9.956829383067088, - "enthalpy_of_reaction_abs_error": 1.3541640113689937 - }, - "009720": { - "activation_energy_pred": 94.71939935424598, - "activation_energy_ref": 94.45032574326615, - "activation_energy_abs_error": 0.26907361097983085, - "enthalpy_of_reaction_pred": 34.500741752417525, - "enthalpy_of_reaction_ref": 34.37510703786393, - "enthalpy_of_reaction_abs_error": 0.12563471455359831 - }, - "004803": { - "activation_energy_pred": 78.00951007209369, - "activation_energy_ref": 78.71060482595931, - "activation_energy_abs_error": 0.7010947538656183, - "enthalpy_of_reaction_pred": 44.13933017934323, - "enthalpy_of_reaction_ref": 45.93574948614696, - "enthalpy_of_reaction_abs_error": 1.7964193068037275 - }, - "007488": { - "activation_energy_pred": 111.09148764019483, - "activation_energy_ref": 115.29459163022693, - "activation_energy_abs_error": 4.203103990032105, - "enthalpy_of_reaction_pred": 59.81329640632612, - "enthalpy_of_reaction_ref": 58.598441539972555, - "enthalpy_of_reaction_abs_error": 1.214854866353562 - }, - "003814": { - "activation_energy_pred": 91.30760929192184, - "activation_energy_ref": 94.36638292548014, - "activation_energy_abs_error": 3.058773633558303, - "enthalpy_of_reaction_pred": 78.06581023809849, - "enthalpy_of_reaction_ref": 48.38120420611813, - "enthalpy_of_reaction_abs_error": 29.684606031980366 - }, - "003028": { - "activation_energy_pred": 82.13068222659058, - "activation_energy_ref": 83.92963149046409, - "activation_energy_abs_error": 1.79894926387351, - "enthalpy_of_reaction_pred": 51.27819123386871, - "enthalpy_of_reaction_ref": 52.54559939322644, - "enthalpy_of_reaction_abs_error": 1.2674081593577284 - }, - "009512": { - "activation_energy_pred": 125.52685021414072, - "activation_energy_ref": 128.24058386989054, - "activation_energy_abs_error": 2.71373365574982, - "enthalpy_of_reaction_pred": 33.55489896287327, - "enthalpy_of_reaction_ref": 28.00681394484127, - "enthalpy_of_reaction_abs_error": 5.548085018031998 - }, - "004669": { - "activation_energy_pred": 86.91619634043309, - "activation_energy_ref": 79.37986543014995, - "activation_energy_abs_error": 7.536330910283141, - "enthalpy_of_reaction_pred": 62.380583977967035, - "enthalpy_of_reaction_ref": 54.6701167888823, - "enthalpy_of_reaction_abs_error": 7.7104671890847385 - }, - "011189": { - "activation_energy_pred": 71.99665233847918, - "activation_energy_ref": 76.48806819503079, - "activation_energy_abs_error": 4.491415856551612, - "enthalpy_of_reaction_pred": 53.867998871952295, - "enthalpy_of_reaction_ref": 61.96454750405974, - "enthalpy_of_reaction_abs_error": 8.096548632107442 - }, - "008898": { - "activation_energy_pred": 87.62557843257673, - "activation_energy_ref": 88.70572596526472, - "activation_energy_abs_error": 1.0801475326879881, - "enthalpy_of_reaction_pred": 30.71737059421139, - "enthalpy_of_reaction_ref": 30.044077029830078, - "enthalpy_of_reaction_abs_error": 0.6732935643813107 - }, - "009176": { - "activation_energy_pred": 83.279205613886, - "activation_energy_ref": 80.30641043136711, - "activation_energy_abs_error": 2.972795182518894, - "enthalpy_of_reaction_pred": -9.053066700056661, - "enthalpy_of_reaction_ref": -9.542805989069166, - "enthalpy_of_reaction_abs_error": 0.48973928901250474 - }, - "006902": { - "activation_energy_pred": 72.44705366680864, - "activation_energy_ref": 72.23587219932233, - "activation_energy_abs_error": 0.2111814674863126, - "enthalpy_of_reaction_pred": 16.124367555312347, - "enthalpy_of_reaction_ref": 17.709567900950788, - "enthalpy_of_reaction_abs_error": 1.585200345638441 - }, - "010867": { - "activation_energy_pred": 83.7746470751008, - "activation_energy_ref": 85.73212559404783, - "activation_energy_abs_error": 1.9574785189470276, - "enthalpy_of_reaction_pred": 49.814386916696094, - "enthalpy_of_reaction_ref": 49.76987038491643, - "enthalpy_of_reaction_abs_error": 0.04451653177966364 - }, - "010269": { - "activation_energy_pred": 88.30118042510003, - "activation_energy_ref": 89.60228592937347, - "activation_energy_abs_error": 1.301105504273437, - "enthalpy_of_reaction_pred": 56.63796704134438, - "enthalpy_of_reaction_ref": 58.31294808306848, - "enthalpy_of_reaction_abs_error": 1.6749810417240951 - }, - "009344": { - "activation_energy_pred": 85.57625238853507, - "activation_energy_ref": 92.58373205125099, - "activation_energy_abs_error": 7.007479662715923, - "enthalpy_of_reaction_pred": 74.192358814209, - "enthalpy_of_reaction_ref": 70.47710552698118, - "enthalpy_of_reaction_abs_error": 3.7152532872278243 - }, - "008296": { - "activation_energy_pred": 56.367726244352525, - "activation_energy_ref": 58.237660628627054, - "activation_energy_abs_error": 1.8699343842745293, - "enthalpy_of_reaction_pred": 32.29377524348092, - "enthalpy_of_reaction_ref": 34.302982482127845, - "enthalpy_of_reaction_abs_error": 2.0092072386469226 - }, - "001129": { - "activation_energy_pred": 83.21164541464532, - "activation_energy_ref": 83.27435681695351, - "activation_energy_abs_error": 0.06271140230819583, - "enthalpy_of_reaction_pred": 35.24390394423972, - "enthalpy_of_reaction_ref": 34.780338773474796, - "enthalpy_of_reaction_abs_error": 0.4635651707649231 - }, - "001915": { - "activation_energy_pred": 114.41319743683562, - "activation_energy_ref": 115.810944559169, - "activation_energy_abs_error": 1.397747122333385, - "enthalpy_of_reaction_pred": 25.290034587465925, - "enthalpy_of_reaction_ref": 25.315043191047153, - "enthalpy_of_reaction_abs_error": 0.025008603581227362 - }, - "005589": { - "activation_energy_pred": 74.73284040828003, - "activation_energy_ref": 77.55859793809941, - "activation_energy_abs_error": 2.825757529819384, - "enthalpy_of_reaction_pred": 24.72703292701044, - "enthalpy_of_reaction_ref": 22.72960058800527, - "enthalpy_of_reaction_abs_error": 1.9974323390051723 - }, - "000867": { - "activation_energy_pred": 95.04594031730085, - "activation_energy_ref": 95.42748427629704, - "activation_energy_abs_error": 0.38154395899618976, - "enthalpy_of_reaction_pred": 28.04874272365123, - "enthalpy_of_reaction_ref": 27.51680310961092, - "enthalpy_of_reaction_abs_error": 0.5319396140403114 - }, - "005529": { - "activation_energy_pred": 92.05077148374403, - "activation_energy_ref": 96.63195064058527, - "activation_energy_abs_error": 4.5811791568412445, - "enthalpy_of_reaction_pred": 16.777449481451185, - "enthalpy_of_reaction_ref": 16.58051424191217, - "enthalpy_of_reaction_abs_error": 0.19693523953901604 - }, - "001189": { - "activation_energy_pred": 74.73284040825092, - "activation_energy_ref": 79.82312775254832, - "activation_energy_abs_error": 5.090287344297394, - "enthalpy_of_reaction_pred": 48.406882765557384, - "enthalpy_of_reaction_ref": 53.401905629987596, - "enthalpy_of_reaction_abs_error": 4.9950228644302115 - }, - "008236": { - "activation_energy_pred": 95.30492108114413, - "activation_energy_ref": 99.21313076018123, - "activation_energy_abs_error": 3.9082096790370997, - "enthalpy_of_reaction_pred": 70.89316908398177, - "enthalpy_of_reaction_ref": 77.68911770760315, - "enthalpy_of_reaction_abs_error": 6.795948623621371 - }, - "011915": { - "activation_energy_pred": 89.76498474230175, - "activation_energy_ref": 91.39005520995124, - "activation_energy_abs_error": 1.6250704676494934, - "enthalpy_of_reaction_pred": 37.585990851715906, - "enthalpy_of_reaction_ref": 38.24213126921677, - "enthalpy_of_reaction_abs_error": 0.6561404175008647 - }, - "008004": { - "activation_energy_pred": 55.647084118973, - "activation_energy_ref": 58.17891037004301, - "activation_energy_abs_error": 2.531826251070015, - "enthalpy_of_reaction_pred": 29.794047871080693, - "enthalpy_of_reaction_ref": 26.01732685661409, - "enthalpy_of_reaction_abs_error": 3.7767210144666024 - }, - "007870": { - "activation_energy_pred": 109.10972179539385, - "activation_energy_ref": 112.73718414141331, - "activation_energy_abs_error": 3.627462346019456, - "enthalpy_of_reaction_pred": 75.2395419026434, - "enthalpy_of_reaction_ref": 75.1826530675753, - "enthalpy_of_reaction_abs_error": 0.05688883506809361 - }, - "011129": { - "activation_energy_pred": 86.39823481280473, - "activation_energy_ref": 89.30930760249612, - "activation_energy_abs_error": 2.9110727896913886, - "enthalpy_of_reaction_pred": 76.48940558885806, - "enthalpy_of_reaction_ref": 76.73563780449331, - "enthalpy_of_reaction_abs_error": 0.24623221563524567 - }, - "008838": { - "activation_energy_pred": 99.24593270430341, - "activation_energy_ref": 101.50736517779296, - "activation_energy_abs_error": 2.261432473489549, - "enthalpy_of_reaction_pred": 27.632121494942112, - "enthalpy_of_reaction_ref": 28.987525750068016, - "enthalpy_of_reaction_abs_error": 1.3554042551259045 - }, - "000269": { - "activation_energy_pred": 87.8845591963618, - "activation_energy_ref": 89.66168980181101, - "activation_energy_abs_error": 1.7771306054492015, - "enthalpy_of_reaction_pred": 49.11626485773013, - "enthalpy_of_reaction_ref": 49.16781334471307, - "enthalpy_of_reaction_abs_error": 0.0515484869829379 - }, - "003088": { - "activation_energy_pred": 69.7671657630708, - "activation_energy_ref": 67.56644579704152, - "activation_energy_abs_error": 2.2007199660292827, - "enthalpy_of_reaction_pred": 46.27873648906825, - "enthalpy_of_reaction_ref": 38.19077514272067, - "enthalpy_of_reaction_abs_error": 8.087961346347583 - }, - "008460": { - "activation_energy_pred": 80.46419731163769, - "activation_energy_ref": 80.84357082069619, - "activation_energy_abs_error": 0.379373509058496, - "enthalpy_of_reaction_pred": 71.95161220562295, - "enthalpy_of_reaction_ref": 68.93464788864367, - "enthalpy_of_reaction_abs_error": 3.0169643169792835 - }, - "007428": { - "activation_energy_pred": 62.79720520667615, - "activation_energy_ref": 64.4622142733424, - "activation_energy_abs_error": 1.6650090666662436, - "enthalpy_of_reaction_pred": 41.23424161141156, - "enthalpy_of_reaction_ref": 39.80651007173583, - "enthalpy_of_reaction_abs_error": 1.427731539675733 - }, - "002966": { - "activation_energy_pred": 71.77145167428534, - "activation_energy_ref": 73.44002029081457, - "activation_energy_abs_error": 1.6685686165292282, - "enthalpy_of_reaction_pred": 32.935597136383876, - "enthalpy_of_reaction_ref": 32.126433446013834, - "enthalpy_of_reaction_abs_error": 0.8091636903700419 - }, - "005971": { - "activation_energy_pred": 114.06413640736719, - "activation_energy_ref": 119.74651309108594, - "activation_energy_abs_error": 5.682376683718758, - "enthalpy_of_reaction_pred": 42.4390651647991, - "enthalpy_of_reaction_ref": 43.112565640418325, - "enthalpy_of_reaction_abs_error": 0.6735004756192211 - }, - "008652": { - "activation_energy_pred": 90.35050646914169, - "activation_energy_ref": 92.2138020520797, - "activation_energy_abs_error": 1.863295582938008, - "enthalpy_of_reaction_pred": 74.76662050787127, - "enthalpy_of_reaction_ref": 76.96776271203998, - "enthalpy_of_reaction_abs_error": 2.2011422041687183 - }, - "002368": { - "activation_energy_pred": 67.31247852351225, - "activation_energy_ref": 68.89798200941004, - "activation_energy_abs_error": 1.5855034858977888, - "enthalpy_of_reaction_pred": -26.843919170307345, - "enthalpy_of_reaction_ref": -26.087309408860165, - "enthalpy_of_reaction_abs_error": 0.7566097614471801 - }, - "009780": { - "activation_energy_pred": 71.0620695821126, - "activation_energy_ref": 72.3694724754605, - "activation_energy_abs_error": 1.3074028933478985, - "enthalpy_of_reaction_pred": 65.93875447200844, - "enthalpy_of_reaction_ref": 68.42094581061974, - "enthalpy_of_reaction_abs_error": 2.482191338611301 - }, - "008494": { - "activation_energy_pred": 83.23416548108798, - "activation_energy_ref": 82.20212708806503, - "activation_energy_abs_error": 1.0320383930229582, - "enthalpy_of_reaction_pred": 65.24063241307158, - "enthalpy_of_reaction_ref": 62.617502651701216, - "enthalpy_of_reaction_abs_error": 2.6231297613703646 - }, - "009546": { - "activation_energy_pred": 95.98052307366743, - "activation_energy_ref": 101.9143617208465, - "activation_energy_abs_error": 5.933838647179073, - "enthalpy_of_reaction_pred": -30.73989066062495, - "enthalpy_of_reaction_ref": -31.32178748951992, - "enthalpy_of_reaction_abs_error": 0.5818968288949691 - }, - "003840": { - "activation_energy_pred": 100.25933569308836, - "activation_energy_ref": 102.65047241290449, - "activation_energy_abs_error": 2.3911367198161315, - "enthalpy_of_reaction_pred": 40.85140048232279, - "enthalpy_of_reaction_ref": 37.50899986657896, - "enthalpy_of_reaction_abs_error": 3.342400615743827 - }, - "002992": { - "activation_energy_pred": 58.33823205594672, - "activation_energy_ref": 62.5266080959118, - "activation_energy_abs_error": 4.188376039965078, - "enthalpy_of_reaction_pred": 17.982273034809623, - "enthalpy_of_reaction_ref": 19.569383612368256, - "enthalpy_of_reaction_abs_error": 1.587110577558633 - }, - "004259": { - "activation_energy_pred": 68.03312064887723, - "activation_energy_ref": 70.09421777151874, - "activation_energy_abs_error": 2.061097122641513, - "enthalpy_of_reaction_pred": 9.368347629904747, - "enthalpy_of_reaction_ref": 10.45387811321416, - "enthalpy_of_reaction_abs_error": 1.0855304833094124 - }, - "005985": { - "activation_energy_pred": 84.03362783891498, - "activation_energy_ref": 84.93386385598569, - "activation_energy_abs_error": 0.9002360170707107, - "enthalpy_of_reaction_pred": 20.988701901602326, - "enthalpy_of_reaction_ref": 19.705122503481107, - "enthalpy_of_reaction_abs_error": 1.2835793981212191 - }, - "001519": { - "activation_energy_pred": 68.37092164516798, - "activation_energy_ref": 71.05770663858857, - "activation_energy_abs_error": 2.686784993420588, - "enthalpy_of_reaction_pred": 68.1119408813538, - "enthalpy_of_reaction_ref": 68.56796374492114, - "enthalpy_of_reaction_abs_error": 0.4560228635673411 - }, - "004857": { - "activation_energy_pred": 99.78641429831623, - "activation_energy_ref": 105.35829385442776, - "activation_energy_abs_error": 5.571879556111526, - "enthalpy_of_reaction_pred": 28.870725147920894, - "enthalpy_of_reaction_ref": 31.736776244069915, - "enthalpy_of_reaction_abs_error": 2.8660510961490218 - }, - "009774": { - "activation_energy_pred": 54.25084000107017, - "activation_energy_ref": 55.97968872718047, - "activation_energy_abs_error": 1.7288487261103, - "enthalpy_of_reaction_pred": -9.323307497048518, - "enthalpy_of_reaction_ref": -8.215533703390975, - "enthalpy_of_reaction_abs_error": 1.1077737936575431 - }, - "010659": { - "activation_energy_pred": 93.79607663114439, - "activation_energy_ref": 95.13053230853984, - "activation_energy_abs_error": 1.3344556773954537, - "enthalpy_of_reaction_pred": 1.598924715683097, - "enthalpy_of_reaction_ref": 0.9975896131945774, - "enthalpy_of_reaction_abs_error": 0.6013351024885196 - }, - "000893": { - "activation_energy_pred": 126.42765287085786, - "activation_energy_ref": 130.93494234708487, - "activation_energy_abs_error": 4.507289476227015, - "enthalpy_of_reaction_pred": 123.31988370517502, - "enthalpy_of_reaction_ref": 129.6084426510788, - "enthalpy_of_reaction_abs_error": 6.288558945903787 - }, - "001941": { - "activation_energy_pred": 51.61599223015946, - "activation_energy_ref": 52.293482473731274, - "activation_energy_abs_error": 0.6774902435718104, - "enthalpy_of_reaction_pred": -6.57585939404089, - "enthalpy_of_reaction_ref": -7.011215870588785, - "enthalpy_of_reaction_abs_error": 0.435356476547895 - }, - "009310": { - "activation_energy_pred": 74.76662050787127, - "activation_energy_ref": 71.85314389388077, - "activation_energy_abs_error": 2.913476613990497, - "enthalpy_of_reaction_pred": 16.664849149325164, - "enthalpy_of_reaction_ref": 13.982552135043079, - "enthalpy_of_reaction_abs_error": 2.682297014282085 - }, - "006358": { - "activation_energy_pred": 67.08727785933297, - "activation_energy_ref": 67.59948661693488, - "activation_energy_abs_error": 0.5122087576019112, - "enthalpy_of_reaction_pred": 24.614432594913524, - "enthalpy_of_reaction_ref": 24.409534753969638, - "enthalpy_of_reaction_abs_error": 0.20489784094388597 - }, - "006956": { - "activation_energy_pred": 83.07652501613484, - "activation_energy_ref": 86.87354012244032, - "activation_energy_abs_error": 3.79701510630548, - "enthalpy_of_reaction_pred": 32.946857169561554, - "enthalpy_of_reaction_ref": 35.71743264779798, - "enthalpy_of_reaction_abs_error": 2.770575478236424 - }, - "009122": { - "activation_energy_pred": 53.30499721149681, - "activation_energy_ref": 52.366576594358776, - "activation_energy_abs_error": 0.9384206171380356, - "enthalpy_of_reaction_pred": 41.054081080073956, - "enthalpy_of_reaction_ref": 39.768080263456795, - "enthalpy_of_reaction_abs_error": 1.286000816617161 - }, - "003418": { - "activation_energy_pred": 76.90602681759628, - "activation_energy_ref": 77.78922498066095, - "activation_energy_abs_error": 0.8831981630646624, - "enthalpy_of_reaction_pred": 27.181720166583546, - "enthalpy_of_reaction_ref": 28.530074435053393, - "enthalpy_of_reaction_abs_error": 1.3483542684698477 - }, - "010833": { - "activation_energy_pred": 96.56604480053647, - "activation_energy_ref": 107.56862429706962, - "activation_energy_abs_error": 11.002579496533144, - "enthalpy_of_reaction_pred": 38.77955437183846, - "enthalpy_of_reaction_ref": 36.314275900280336, - "enthalpy_of_reaction_abs_error": 2.465278471558122 - }, - "007884": { - "activation_energy_pred": 69.94732629440841, - "activation_energy_ref": 75.16743050399236, - "activation_energy_abs_error": 5.220104209583951, - "enthalpy_of_reaction_pred": 36.0546263352735, - "enthalpy_of_reaction_ref": 31.25890401439392, - "enthalpy_of_reaction_abs_error": 4.795722320879577 - }, - "003285": { - "activation_energy_pred": 87.94085936242482, - "activation_energy_ref": 92.31964193770546, - "activation_energy_abs_error": 4.378782575280638, - "enthalpy_of_reaction_pred": -16.20318778778892, - "enthalpy_of_reaction_ref": -9.761623994010733, - "enthalpy_of_reaction_abs_error": 6.441563793778187 - }, - "002357": { - "activation_energy_pred": 84.72048986464506, - "activation_energy_ref": 86.01206038397504, - "activation_energy_abs_error": 1.29157051932998, - "enthalpy_of_reaction_pred": 56.90820783836534, - "enthalpy_of_reaction_ref": 61.011235020443564, - "enthalpy_of_reaction_abs_error": 4.103027182078222 - }, - "007625": { - "activation_energy_pred": 46.12109602414421, - "activation_energy_ref": 50.82487447737367, - "activation_energy_abs_error": 4.703778453229461, - "enthalpy_of_reaction_pred": -43.339867821516236, - "enthalpy_of_reaction_ref": -42.796428826259216, - "enthalpy_of_reaction_abs_error": 0.54343899525702 - }, - "010692": { - "activation_energy_pred": 72.4695737332222, - "activation_energy_ref": 70.2054128854652, - "activation_energy_abs_error": 2.2641608477570117, - "enthalpy_of_reaction_pred": 61.975222782435594, - "enthalpy_of_reaction_ref": 58.240964277647436, - "enthalpy_of_reaction_abs_error": 3.7342585047881585 - }, - "011740": { - "activation_energy_pred": 108.41159973642789, - "activation_energy_ref": 109.4871192330902, - "activation_energy_abs_error": 1.0755194966623094, - "enthalpy_of_reaction_pred": 33.780099627038, - "enthalpy_of_reaction_ref": 34.77158175359364, - "enthalpy_of_reaction_abs_error": 0.9914821265556384 - }, - "005172": { - "activation_energy_pred": 71.65885134218843, - "activation_energy_ref": 74.00370537908748, - "activation_energy_abs_error": 2.3448540368990507, - "enthalpy_of_reaction_pred": 14.638043171726167, - "enthalpy_of_reaction_ref": 16.475872334616724, - "enthalpy_of_reaction_abs_error": 1.8378291628905572 - }, - "000400": { - "activation_energy_pred": 99.71885409904644, - "activation_energy_ref": 102.01516389785684, - "activation_energy_abs_error": 2.296309798810398, - "enthalpy_of_reaction_pred": 69.78968582948437, - "enthalpy_of_reaction_ref": 70.35659026616486, - "enthalpy_of_reaction_abs_error": 0.5669044366804883 - }, - "005340": { - "activation_energy_pred": 133.79171458957717, - "activation_energy_ref": 136.95231728316867, - "activation_energy_abs_error": 3.1606026935914997, - "enthalpy_of_reaction_pred": 120.73007606712054, - "enthalpy_of_reaction_ref": 123.9986608941399, - "enthalpy_of_reaction_abs_error": 3.2685848270193674 - }, - "004292": { - "activation_energy_pred": 61.95270271599293, - "activation_energy_ref": 56.309831426799065, - "activation_energy_abs_error": 5.642871289193863, - "enthalpy_of_reaction_pred": 50.15218791295774, - "enthalpy_of_reaction_ref": 29.104270494921366, - "enthalpy_of_reaction_abs_error": 21.047917418036377 - }, - "000632": { - "activation_energy_pred": 71.29853027948411, - "activation_energy_ref": 71.79396780740353, - "activation_energy_abs_error": 0.495437527919421, - "enthalpy_of_reaction_pred": 44.38705090995063, - "enthalpy_of_reaction_ref": 38.834124187415, - "enthalpy_of_reaction_abs_error": 5.552926722535631 - }, - "002165": { - "activation_energy_pred": 85.98161358406651, - "activation_energy_ref": 88.56094447468058, - "activation_energy_abs_error": 2.5793308906140737, - "enthalpy_of_reaction_pred": 52.584355086117284, - "enthalpy_of_reaction_ref": 52.45088311666041, - "enthalpy_of_reaction_abs_error": 0.13347196945687756 - }, - "007417": { - "activation_energy_pred": 126.02229167535552, - "activation_energy_ref": 128.74408848007442, - "activation_energy_abs_error": 2.721796804718906, - "enthalpy_of_reaction_pred": 0.4616613615944516, - "enthalpy_of_reaction_ref": 1.0881917495571543, - "enthalpy_of_reaction_abs_error": 0.6265303879627027 - }, - "002959": { - "activation_energy_pred": 76.7709064190858, - "activation_energy_ref": 77.23920039655059, - "activation_energy_abs_error": 0.4682939774647821, - "enthalpy_of_reaction_pred": -12.678797393367859, - "enthalpy_of_reaction_ref": -12.585430893872399, - "enthalpy_of_reaction_abs_error": 0.09336649949545972 - }, - "011572": { - "activation_energy_pred": 99.17837250503362, - "activation_energy_ref": 100.53376380758709, - "activation_energy_abs_error": 1.3553913025534712, - "enthalpy_of_reaction_pred": 30.33452946509351, - "enthalpy_of_reaction_ref": 34.451785241573816, - "enthalpy_of_reaction_abs_error": 4.117255776480306 - }, - "005724": { - "activation_energy_pred": 87.90707926280447, - "activation_energy_ref": 103.84851038214401, - "activation_energy_abs_error": 15.94143111933954, - "enthalpy_of_reaction_pred": 4.2450325198005885, - "enthalpy_of_reaction_ref": 1.9701306806819048, - "enthalpy_of_reaction_abs_error": 2.2749018391186837 - }, - "000256": { - "activation_energy_pred": 86.11673398257699, - "activation_energy_ref": 88.25671358557884, - "activation_energy_abs_error": 2.139979603001848, - "enthalpy_of_reaction_pred": 73.91085798401036, - "enthalpy_of_reaction_ref": 72.44388072640868, - "enthalpy_of_reaction_abs_error": 1.466977257601684 - }, - "001384": { - "activation_energy_pred": 101.23895858228207, - "activation_energy_ref": 104.75855426932685, - "activation_energy_abs_error": 3.5195956870447844, - "enthalpy_of_reaction_pred": 36.08840643489384, - "enthalpy_of_reaction_ref": 34.77212737305672, - "enthalpy_of_reaction_abs_error": 1.3162790618371218 - }, - "002501": { - "activation_energy_pred": 120.00943394174101, - "activation_energy_ref": 133.92234886749065, - "activation_energy_abs_error": 13.912914925749646, - "enthalpy_of_reaction_pred": 98.18748958266224, - "enthalpy_of_reaction_ref": 94.20785364406765, - "enthalpy_of_reaction_abs_error": 3.9796359385945834 - }, - "011116": { - "activation_energy_pred": 92.1858918822254, - "activation_energy_ref": 98.41146001426387, - "activation_energy_abs_error": 6.225568132038461, - "enthalpy_of_reaction_pred": 86.81485604154295, - "enthalpy_of_reaction_ref": 91.98517933752737, - "enthalpy_of_reaction_abs_error": 5.170323295984417 - }, - "008807": { - "activation_energy_pred": 80.62183777659084, - "activation_energy_ref": 80.87955848773709, - "activation_energy_abs_error": 0.2577207111462485, - "enthalpy_of_reaction_pred": 69.06904370413395, - "enthalpy_of_reaction_ref": 68.5536436655093, - "enthalpy_of_reaction_abs_error": 0.515400038624648 - }, - "007073": { - "activation_energy_pred": 142.84478128960473, - "activation_energy_ref": 145.55902111384785, - "activation_energy_abs_error": 2.7142398242431227, - "enthalpy_of_reaction_pred": 100.4845363572822, - "enthalpy_of_reaction_ref": 103.74171831374406, - "enthalpy_of_reaction_abs_error": 3.2571819564618636 - }, - "002733": { - "activation_energy_pred": 56.66048710778705, - "activation_energy_ref": 55.617501253436785, - "activation_energy_abs_error": 1.0429858543502633, - "enthalpy_of_reaction_pred": 51.05299056970398, - "enthalpy_of_reaction_ref": 50.61378293353482, - "enthalpy_of_reaction_abs_error": 0.4392076361691579 - }, - "008209": { - "activation_energy_pred": 93.63843616619124, - "activation_energy_ref": 100.56499771401286, - "activation_energy_abs_error": 6.9265615478216205, - "enthalpy_of_reaction_pred": 81.02719897209317, - "enthalpy_of_reaction_ref": 88.64021473159664, - "enthalpy_of_reaction_abs_error": 7.613015759503469 - }, - "011324": { - "activation_energy_pred": 63.19130636900081, - "activation_energy_ref": 79.79525146092055, - "activation_energy_abs_error": 16.60394509191974, - "enthalpy_of_reaction_pred": 2.6123277044680435, - "enthalpy_of_reaction_ref": -3.2730886065983213, - "enthalpy_of_reaction_abs_error": 5.885416311066365 - }, - "006393": { - "activation_energy_pred": 87.85077909674146, - "activation_energy_ref": 90.98790341627318, - "activation_energy_abs_error": 3.137124319531722, - "enthalpy_of_reaction_pred": 28.487884018803015, - "enthalpy_of_reaction_ref": 28.550150344904978, - "enthalpy_of_reaction_abs_error": 0.06226632610196248 - }, - "007241": { - "activation_energy_pred": 92.08455158336437, - "activation_energy_ref": 95.25307693498326, - "activation_energy_abs_error": 3.1685253516188823, - "enthalpy_of_reaction_pred": 73.68565731981653, - "enthalpy_of_reaction_ref": 70.4342980873189, - "enthalpy_of_reaction_abs_error": 3.2513592324976344 - }, - "000858": { - "activation_energy_pred": 89.37088357997709, - "activation_energy_ref": 89.12033664534101, - "activation_energy_abs_error": 0.2505469346360769, - "enthalpy_of_reaction_pred": 79.74355518628727, - "enthalpy_of_reaction_ref": 76.08318629598944, - "enthalpy_of_reaction_abs_error": 3.660368890297832 - }, - "005516": { - "activation_energy_pred": 113.0732534849667, - "activation_energy_ref": 114.7482049067039, - "activation_energy_abs_error": 1.6749514217372052, - "enthalpy_of_reaction_pred": 34.421921519970056, - "enthalpy_of_reaction_ref": 36.063198387477314, - "enthalpy_of_reaction_abs_error": 1.6412768675072584 - }, - "000064": { - "activation_energy_pred": 149.3080403516069, - "activation_energy_ref": 155.16402991849463, - "activation_energy_abs_error": 5.855989566887729, - "enthalpy_of_reaction_pred": 38.464273442019476, - "enthalpy_of_reaction_ref": 35.20208693429595, - "enthalpy_of_reaction_abs_error": 3.262186507723527 - }, - "004602": { - "activation_energy_pred": 123.00460277532693, - "activation_energy_ref": 127.42305545811541, - "activation_energy_abs_error": 4.418452682788484, - "enthalpy_of_reaction_pred": 71.45617074443726, - "enthalpy_of_reaction_ref": 67.57584212359507, - "enthalpy_of_reaction_abs_error": 3.8803286208421923 - }, - "001370": { - "activation_energy_pred": 86.70225570944604, - "activation_energy_ref": 86.71847143015475, - "activation_energy_abs_error": 0.016215720708714798, - "enthalpy_of_reaction_pred": 46.00849569204729, - "enthalpy_of_reaction_ref": 43.619188031269005, - "enthalpy_of_reaction_abs_error": 2.389307660778286 - }, - "006969": { - "activation_energy_pred": 130.00834343134193, - "activation_energy_ref": 135.3114411252027, - "activation_energy_abs_error": 5.303097693860764, - "enthalpy_of_reaction_pred": 101.52045941250981, - "enthalpy_of_reaction_ref": 104.27534933888819, - "enthalpy_of_reaction_abs_error": 2.7548899263783824 - }, - "003427": { - "activation_energy_pred": 79.58591472133412, - "activation_energy_ref": 81.38318847428309, - "activation_energy_abs_error": 1.7972737529489677, - "enthalpy_of_reaction_pred": 43.68892885098467, - "enthalpy_of_reaction_ref": 44.434262190858135, - "enthalpy_of_reaction_abs_error": 0.7453333398734685 - }, - "006155": { - "activation_energy_pred": 124.82872815517476, - "activation_energy_ref": 124.96622926287819, - "activation_energy_abs_error": 0.13750110770342872, - "enthalpy_of_reaction_pred": 88.00841956169461, - "enthalpy_of_reaction_ref": 91.42105405131588, - "enthalpy_of_reaction_abs_error": 3.4126344896212686 - }, - "009921": { - "activation_energy_pred": 61.2996207899123, - "activation_energy_ref": 62.355260365176946, - "activation_energy_abs_error": 1.0556395752646495, - "enthalpy_of_reaction_pred": -10.22411015376565, - "enthalpy_of_reaction_ref": -11.66041042690631, - "enthalpy_of_reaction_abs_error": 1.4363002731406596 - }, - "010030": { - "activation_energy_pred": 75.01434123847866, - "activation_energy_ref": 77.75892280024709, - "activation_energy_abs_error": 2.7445815617684275, - "enthalpy_of_reaction_pred": 61.43474118839367, - "enthalpy_of_reaction_ref": 50.46430277772015, - "enthalpy_of_reaction_abs_error": 10.970438410673523 - }, - "007087": { - "activation_energy_pred": 82.98644475045148, - "activation_energy_ref": 84.45213175294339, - "activation_energy_abs_error": 1.4656870024919044, - "enthalpy_of_reaction_pred": 52.04387349207536, - "enthalpy_of_reaction_ref": 53.94564432639163, - "enthalpy_of_reaction_abs_error": 1.9017708343162667 - }, - "003615": { - "activation_energy_pred": 74.04597838252084, - "activation_energy_ref": 77.53655440956936, - "activation_energy_abs_error": 3.490576027048519, - "enthalpy_of_reaction_pred": -10.922232212731615, - "enthalpy_of_reaction_ref": -13.444007899146527, - "enthalpy_of_reaction_abs_error": 2.5217756864149123 - }, - "006367": { - "activation_energy_pred": 68.67494254180929, - "activation_energy_ref": 70.60904905272764, - "activation_energy_abs_error": 1.9341065109183546, - "enthalpy_of_reaction_pred": 63.731787963042734, - "enthalpy_of_reaction_ref": 64.0076082116284, - "enthalpy_of_reaction_abs_error": 0.27582024858566 - }, - "010202": { - "activation_energy_pred": 56.930727904778905, - "activation_energy_ref": 57.695280113694025, - "activation_energy_abs_error": 0.76455220891512, - "enthalpy_of_reaction_pred": 16.37208828589064, - "enthalpy_of_reaction_ref": 16.4997970109398, - "enthalpy_of_reaction_abs_error": 0.12770872504916042 - }, - "004430": { - "activation_energy_pred": 103.99766671849648, - "activation_energy_ref": 107.53839264868293, - "activation_energy_abs_error": 3.540725930186454, - "enthalpy_of_reaction_pred": 29.208526144211646, - "enthalpy_of_reaction_ref": 31.6248780056776, - "enthalpy_of_reaction_abs_error": 2.416351861465955 - }, - "000090": { - "activation_energy_pred": 62.14412328056642, - "activation_energy_ref": 64.16220288327895, - "activation_energy_abs_error": 2.0180796027125325, - "enthalpy_of_reaction_pred": 56.176305679779034, - "enthalpy_of_reaction_ref": 56.59124280925607, - "enthalpy_of_reaction_abs_error": 0.414937129477039 - }, - "001142": { - "activation_energy_pred": 68.85510307314689, - "activation_energy_ref": 70.84356445760932, - "activation_energy_abs_error": 1.9884613844624255, - "enthalpy_of_reaction_pred": -7.307761552656302, - "enthalpy_of_reaction_ref": -5.530497318337439, - "enthalpy_of_reaction_abs_error": 1.7772642343188636 - }, - "003271": { - "activation_energy_pred": 101.73440004346776, - "activation_energy_ref": 101.23359805275686, - "activation_energy_abs_error": 0.5008019907108974, - "enthalpy_of_reaction_pred": 22.65518681652611, - "enthalpy_of_reaction_ref": 22.68073981560883, - "enthalpy_of_reaction_abs_error": 0.025552999082719907 - }, - "008699": { - "activation_energy_pred": 116.36118318201625, - "activation_energy_ref": 114.85949533939129, - "activation_energy_abs_error": 1.5016878426249605, - "enthalpy_of_reaction_pred": 64.74519095185678, - "enthalpy_of_reaction_ref": 66.78728933716775, - "enthalpy_of_reaction_abs_error": 2.0420983853109647 - }, - "010666": { - "activation_energy_pred": 94.87703981917002, - "activation_energy_ref": 103.6300909712445, - "activation_energy_abs_error": 8.753051152074477, - "enthalpy_of_reaction_pred": -1.7790852470207028, - "enthalpy_of_reaction_ref": -1.0577399081084877, - "enthalpy_of_reaction_abs_error": 0.7213453389122151 - }, - "006703": { - "activation_energy_pred": 84.47276913406677, - "activation_energy_ref": 86.30064852931537, - "activation_energy_abs_error": 1.8278793952486012, - "enthalpy_of_reaction_pred": 54.92644199359347, - "enthalpy_of_reaction_ref": 50.896301242668414, - "enthalpy_of_reaction_abs_error": 4.030140750925057 - }, - "005186": { - "activation_energy_pred": 119.84053344358108, - "activation_energy_ref": 120.72884751029778, - "activation_energy_abs_error": 0.8883140667167027, - "enthalpy_of_reaction_pred": 38.599393840529956, - "enthalpy_of_reaction_ref": 40.212963630998274, - "enthalpy_of_reaction_abs_error": 1.6135697904683184 - }, - "004054": { - "activation_energy_pred": 63.517847332084784, - "activation_energy_ref": 64.93992209548014, - "activation_energy_abs_error": 1.4220747633953579, - "enthalpy_of_reaction_pred": 12.723837526194984, - "enthalpy_of_reaction_ref": 10.970452427514829, - "enthalpy_of_reaction_abs_error": 1.7533850986801554 - }, - "001526": { - "activation_energy_pred": 86.96123647326021, - "activation_energy_ref": 87.46915715871728, - "activation_energy_abs_error": 0.5079206854570657, - "enthalpy_of_reaction_pred": 49.30768542230362, - "enthalpy_of_reaction_ref": 45.16586504323641, - "enthalpy_of_reaction_abs_error": 4.141820379067212 - }, - "004868": { - "activation_energy_pred": 76.79342648552847, - "activation_energy_ref": 77.90654220231227, - "activation_energy_abs_error": 1.1131157167837955, - "enthalpy_of_reaction_pred": -4.81929421343375, - "enthalpy_of_reaction_ref": -5.589953713351861, - "enthalpy_of_reaction_abs_error": 0.7706594999181107 - }, - "004266": { - "activation_energy_pred": 108.91830123084947, - "activation_energy_ref": 113.49303195095854, - "activation_energy_abs_error": 4.5747307201090734, - "enthalpy_of_reaction_pred": 20.09915927812108, - "enthalpy_of_reaction_ref": 12.357262621633708, - "enthalpy_of_reaction_abs_error": 7.74189665648737 - }, - "001714": { - "activation_energy_pred": 87.53549816692248, - "activation_energy_ref": 87.7355857489456, - "activation_energy_abs_error": 0.20008758202311583, - "enthalpy_of_reaction_pred": 10.787111814250238, - "enthalpy_of_reaction_ref": 9.2055175882997, - "enthalpy_of_reaction_abs_error": 1.5815942259505391 - }, - "003043": { - "activation_energy_pred": 112.78049262153218, - "activation_energy_ref": 114.1173400998814, - "activation_energy_abs_error": 1.3368474783492275, - "enthalpy_of_reaction_pred": 77.31138801312773, - "enthalpy_of_reaction_ref": 75.19232317645219, - "enthalpy_of_reaction_abs_error": 2.119064836675534 - }, - "002191": { - "activation_energy_pred": 69.47440489963628, - "activation_energy_ref": 67.77042878829525, - "activation_energy_abs_error": 1.703976111341035, - "enthalpy_of_reaction_pred": 49.634226385329384, - "enthalpy_of_reaction_ref": 48.982522479462205, - "enthalpy_of_reaction_abs_error": 0.6517039058671799 - }, - "009579": { - "activation_energy_pred": 59.92589673839393, - "activation_energy_ref": 63.1760958773084, - "activation_energy_abs_error": 3.2501991389144678, - "enthalpy_of_reaction_pred": 38.36293314312934, - "enthalpy_of_reaction_ref": 39.396865501534194, - "enthalpy_of_reaction_abs_error": 1.0339323584048543 - }, - "010454": { - "activation_energy_pred": 76.65830608698889, - "activation_energy_ref": 79.95658050119528, - "activation_energy_abs_error": 3.2982744142063893, - "enthalpy_of_reaction_pred": 64.58755048693274, - "enthalpy_of_reaction_ref": 64.2376422577072, - "enthalpy_of_reaction_abs_error": 0.349908229225548 - }, - "006531": { - "activation_energy_pred": 111.09148764016572, - "activation_energy_ref": 109.90654535783688, - "activation_energy_abs_error": 1.1849422823288478, - "enthalpy_of_reaction_pred": 44.85997230472276, - "enthalpy_of_reaction_ref": 45.94019451207714, - "enthalpy_of_reaction_abs_error": 1.0802222073543817 - }, - "011586": { - "activation_energy_pred": 55.71464431824279, - "activation_energy_ref": 84.70196196527104, - "activation_energy_abs_error": 28.98731764702825, - "enthalpy_of_reaction_pred": 26.12327704494237, - "enthalpy_of_reaction_ref": 24.391306043660734, - "enthalpy_of_reaction_abs_error": 1.7319710012816358 - }, - "009125": { - "activation_energy_pred": 98.43521031324053, - "activation_energy_ref": 102.62379686065833, - "activation_energy_abs_error": 4.188586547417799, - "enthalpy_of_reaction_pred": 32.06857457928709, - "enthalpy_of_reaction_ref": 32.07140444399556, - "enthalpy_of_reaction_abs_error": 0.002829864708473906 - }, - "006951": { - "activation_energy_pred": 62.403104044351494, - "activation_energy_ref": 60.82395432278281, - "activation_energy_abs_error": 1.5791497215686832, - "enthalpy_of_reaction_pred": 27.226760299381567, - "enthalpy_of_reaction_ref": 29.656794009904843, - "enthalpy_of_reaction_abs_error": 2.4300337105232757 - }, - "007883": { - "activation_energy_pred": 67.65027951975935, - "activation_energy_ref": 74.26777158450568, - "activation_energy_abs_error": 6.61749206474633, - "enthalpy_of_reaction_pred": 57.96665096000652, - "enthalpy_of_reaction_ref": 60.92609968368197, - "enthalpy_of_reaction_abs_error": 2.9594487236754503 - }, - "010834": { - "activation_energy_pred": 105.3939108363993, - "activation_energy_ref": 107.92733518022578, - "activation_energy_abs_error": 2.533424343826482, - "enthalpy_of_reaction_pred": 14.232681976194726, - "enthalpy_of_reaction_ref": 14.887018341716612, - "enthalpy_of_reaction_abs_error": 0.6543363655218855 - }, - "009919": { - "activation_energy_pred": 68.4835219772358, - "activation_energy_ref": 69.77923538646428, - "activation_energy_abs_error": 1.2957134092284832, - "enthalpy_of_reaction_pred": 11.98067533437279, - "enthalpy_of_reaction_ref": 11.89136358606629, - "enthalpy_of_reaction_abs_error": 0.0893117483064998 - }, - "010008": { - "activation_energy_pred": 94.87703981919913, - "activation_energy_ref": 95.64389132714132, - "activation_energy_abs_error": 0.7668515079421923, - "enthalpy_of_reaction_pred": 3.6257306933111977, - "enthalpy_of_reaction_ref": 0.5588685140537564, - "enthalpy_of_reaction_abs_error": 3.0668621792574413 - }, - "001348": { - "activation_energy_pred": 72.26689313550014, - "activation_energy_ref": 75.16737396546523, - "activation_energy_abs_error": 2.9004808299650904, - "enthalpy_of_reaction_pred": -5.258435508585535, - "enthalpy_of_reaction_ref": -5.320233961479971, - "enthalpy_of_reaction_abs_error": 0.061798452894436195 - }, - "004408": { - "activation_energy_pred": 95.47382157927495, - "activation_energy_ref": 99.05278872951749, - "activation_energy_abs_error": 3.5789671502425335, - "enthalpy_of_reaction_pred": -1.2949038190417923, - "enthalpy_of_reaction_ref": -2.7062402431620285, - "enthalpy_of_reaction_abs_error": 1.4113364241202362 - }, - "000894": { - "activation_energy_pred": 100.28185575953103, - "activation_energy_ref": 103.24579502173583, - "activation_energy_abs_error": 2.9639392622048035, - "enthalpy_of_reaction_pred": 39.826737460301956, - "enthalpy_of_reaction_ref": 38.43435573737952, - "enthalpy_of_reaction_abs_error": 1.392381722922437 - }, - "001946": { - "activation_energy_pred": 127.29467542795464, - "activation_energy_ref": 132.73764986664173, - "activation_energy_abs_error": 5.442974438687088, - "enthalpy_of_reaction_pred": 108.25395927150385, - "enthalpy_of_reaction_ref": 57.13655197355547, - "enthalpy_of_reaction_abs_error": 51.117407297948375 - }, - "009317": { - "activation_energy_pred": 73.75321751905722, - "activation_energy_ref": 77.08280602778541, - "activation_energy_abs_error": 3.329588508728193, - "enthalpy_of_reaction_pred": 66.6368765309744, - "enthalpy_of_reaction_ref": 70.09839892972377, - "enthalpy_of_reaction_abs_error": 3.4615223987493664 - }, - "005982": { - "activation_energy_pred": 71.77145167428534, - "activation_energy_ref": 72.05896956662764, - "activation_energy_abs_error": 0.28751789234229364, - "enthalpy_of_reaction_pred": 6.958700523158768, - "enthalpy_of_reaction_ref": 5.162182591302553, - "enthalpy_of_reaction_abs_error": 1.796517931856215 - }, - "004850": { - "activation_energy_pred": 65.91623440559488, - "activation_energy_ref": 67.22703704185551, - "activation_energy_abs_error": 1.3108026362606324, - "enthalpy_of_reaction_pred": 50.962910304020625, - "enthalpy_of_reaction_ref": 54.1921341176203, - "enthalpy_of_reaction_abs_error": 3.229223813599674 - }, - "003249": { - "activation_energy_pred": 85.18215122621041, - "activation_energy_ref": 88.01400416230899, - "activation_energy_abs_error": 2.831852936098585, - "enthalpy_of_reaction_pred": 11.271293242229149, - "enthalpy_of_reaction_ref": 13.107447221147595, - "enthalpy_of_reaction_abs_error": 1.8361539789184462 - }, - "009773": { - "activation_energy_pred": 102.21858147147577, - "activation_energy_ref": 109.25123981089564, - "activation_energy_abs_error": 7.032658339419868, - "enthalpy_of_reaction_pred": -17.02517021202948, - "enthalpy_of_reaction_ref": -17.3527943904337, - "enthalpy_of_reaction_abs_error": 0.3276241784042213 - }, - "008493": { - "activation_energy_pred": 125.88717127684504, - "activation_energy_ref": 129.92824324191315, - "activation_energy_abs_error": 4.041071965068113, - "enthalpy_of_reaction_pred": -25.470195118774427, - "enthalpy_of_reaction_ref": -28.188759745360585, - "enthalpy_of_reaction_abs_error": 2.718564626586158 - }, - "009541": { - "activation_energy_pred": 88.05345969452173, - "activation_energy_ref": 89.96608547487995, - "activation_energy_abs_error": 1.912625780358212, - "enthalpy_of_reaction_pred": 55.084082458517514, - "enthalpy_of_reaction_ref": 45.168320675962605, - "enthalpy_of_reaction_abs_error": 9.91576178255491 - }, - "003847": { - "activation_energy_pred": 93.55961593374377, - "activation_energy_ref": 106.84404239692958, - "activation_energy_abs_error": 13.28442646318581, - "enthalpy_of_reaction_pred": 10.381750618718797, - "enthalpy_of_reaction_ref": 13.275690160546219, - "enthalpy_of_reaction_abs_error": 2.8939395418274216 - }, - "002995": { - "activation_energy_pred": 67.05349775971263, - "activation_energy_ref": 69.39013447158504, - "activation_energy_abs_error": 2.3366367118724156, - "enthalpy_of_reaction_pred": 12.836437858291902, - "enthalpy_of_reaction_ref": 14.317816315829987, - "enthalpy_of_reaction_abs_error": 1.481378457538085 - }, - "006509": { - "activation_energy_pred": 72.60469413173269, - "activation_energy_ref": 71.70695207585231, - "activation_energy_abs_error": 0.8977420558803715, - "enthalpy_of_reaction_pred": 70.64544835337438, - "enthalpy_of_reaction_ref": 69.90335857565515, - "enthalpy_of_reaction_abs_error": 0.7420897777192295 - }, - "004098": { - "activation_energy_pred": 108.05127867375268, - "activation_energy_ref": 110.62120338427485, - "activation_energy_abs_error": 2.569924710522173, - "enthalpy_of_reaction_pred": 30.649810394941596, - "enthalpy_of_reaction_ref": 31.29892405719147, - "enthalpy_of_reaction_abs_error": 0.6491136622498743 - }, - "005976": { - "activation_energy_pred": 85.76767295307945, - "activation_energy_ref": 85.54032607533736, - "activation_energy_abs_error": 0.22734687774209306, - "enthalpy_of_reaction_pred": 8.704005670559127, - "enthalpy_of_reaction_ref": 6.984931884217076, - "enthalpy_of_reaction_abs_error": 1.7190737863420509 - }, - "000438": { - "activation_energy_pred": 123.83784523277427, - "activation_energy_ref": 126.82328167377273, - "activation_energy_abs_error": 2.9854364409984555, - "enthalpy_of_reaction_pred": 113.18585381703451, - "enthalpy_of_reaction_ref": 111.78639455957455, - "enthalpy_of_reaction_abs_error": 1.3994592574599665 - }, - "008655": { - "activation_energy_pred": 85.95909351762384, - "activation_energy_ref": 88.11624339863192, - "activation_energy_abs_error": 2.157149881008081, - "enthalpy_of_reaction_pred": 49.9945474480337, - "enthalpy_of_reaction_ref": 51.727152307576034, - "enthalpy_of_reaction_abs_error": 1.7326048595423345 - }, - "009787": { - "activation_energy_pred": 57.87657069435227, - "activation_energy_ref": 55.952568960987264, - "activation_energy_abs_error": 1.924001733365003, - "enthalpy_of_reaction_pred": -15.98924715683097, - "enthalpy_of_reaction_ref": -17.67112447565887, - "enthalpy_of_reaction_abs_error": 1.681877318827901 - }, - "011778": { - "activation_energy_pred": 62.08782311453251, - "activation_energy_ref": 65.95348094572546, - "activation_energy_abs_error": 3.865657831192948, - "enthalpy_of_reaction_pred": 53.079796547302976, - "enthalpy_of_reaction_ref": 54.26700471751974, - "enthalpy_of_reaction_abs_error": 1.1872081702167634 - }, - "008467": { - "activation_energy_pred": 53.93555907122209, - "activation_energy_ref": 54.26357751185424, - "activation_energy_abs_error": 0.3280184406321496, - "enthalpy_of_reaction_pred": 54.43100053240778, - "enthalpy_of_reaction_ref": 36.962451182858786, - "enthalpy_of_reaction_abs_error": 17.468549349548994 - }, - "010498": { - "activation_energy_pred": 53.57523800851777, - "activation_energy_ref": 54.06462043209467, - "activation_energy_abs_error": 0.4893824235768989, - "enthalpy_of_reaction_pred": 42.65300579575705, - "enthalpy_of_reaction_ref": 38.48182161906152, - "enthalpy_of_reaction_abs_error": 4.171184176695533 - }, - "002961": { - "activation_energy_pred": 44.026729847246315, - "activation_energy_ref": 46.244951756176306, - "activation_energy_abs_error": 2.2182219089299906, - "enthalpy_of_reaction_pred": 16.48468861798756, - "enthalpy_of_reaction_ref": 17.866117327241227, - "enthalpy_of_reaction_abs_error": 1.3814287092536688 - }, - "005378": { - "activation_energy_pred": 84.506549233658, - "activation_energy_ref": 86.27945772331441, - "activation_energy_abs_error": 1.7729084896564018, - "enthalpy_of_reaction_pred": 3.907231523509836, - "enthalpy_of_reaction_ref": 2.8534006220579613, - "enthalpy_of_reaction_abs_error": 1.0538309014518745 - }, - "002539": { - "activation_energy_pred": 74.71032034183736, - "activation_energy_ref": 75.4396857705724, - "activation_energy_abs_error": 0.7293654287350364, - "enthalpy_of_reaction_pred": 16.54098878405057, - "enthalpy_of_reaction_ref": 17.35355995199643, - "enthalpy_of_reaction_abs_error": 0.8125711679458618 - }, - "011912": { - "activation_energy_pred": 95.96926304046065, - "activation_energy_ref": 111.0021458605188, - "activation_energy_abs_error": 15.032882820058148, - "enthalpy_of_reaction_pred": 40.085718224116135, - "enthalpy_of_reaction_ref": 36.58054296957562, - "enthalpy_of_reaction_abs_error": 3.505175254540518 - }, - "007877": { - "activation_energy_pred": 147.0335136433423, - "activation_energy_ref": 154.51148227558588, - "activation_energy_abs_error": 7.477968632243574, - "enthalpy_of_reaction_pred": 36.921648892370285, - "enthalpy_of_reaction_ref": 33.747501326870406, - "enthalpy_of_reaction_abs_error": 3.1741475654998794 - }, - "008003": { - "activation_energy_pred": 70.52158798809978, - "activation_energy_ref": 73.5599470733141, - "activation_energy_abs_error": 3.0383590852143243, - "enthalpy_of_reaction_pred": -15.234824931801995, - "enthalpy_of_reaction_ref": -12.905905869149137, - "enthalpy_of_reaction_abs_error": 2.328919062652858 - }, - "006199": { - "activation_energy_pred": 111.66574933382799, - "activation_energy_ref": 118.69646280925372, - "activation_energy_abs_error": 7.030713475425728, - "enthalpy_of_reaction_pred": 79.21433362542302, - "enthalpy_of_reaction_ref": 81.71083870637813, - "enthalpy_of_reaction_abs_error": 2.496505080955103 - }, - "000860": { - "activation_energy_pred": 67.18861815822311, - "activation_energy_ref": 71.86027064424707, - "activation_energy_abs_error": 4.671652486023959, - "enthalpy_of_reaction_pred": 44.76989203906851, - "enthalpy_of_reaction_ref": 40.296767894673394, - "enthalpy_of_reaction_abs_error": 4.473124144395115 - }, - "008231": { - "activation_energy_pred": 101.8357403423579, - "activation_energy_ref": 99.97668708403944, - "activation_energy_abs_error": 1.859053258318454, - "enthalpy_of_reaction_pred": 64.6776307526161, - "enthalpy_of_reaction_ref": 66.58682623470668, - "enthalpy_of_reaction_abs_error": 1.9091954820905812 - }, - "007279": { - "activation_energy_pred": 73.6406171869894, - "activation_energy_ref": 69.01617504606838, - "activation_energy_abs_error": 4.624442140921019, - "enthalpy_of_reaction_pred": 54.56612093091826, - "enthalpy_of_reaction_ref": 53.10061581496848, - "enthalpy_of_reaction_abs_error": 1.4655051159497816 - }, - "004261": { - "activation_energy_pred": 46.07605589128798, - "activation_energy_ref": 44.68078166327905, - "activation_energy_abs_error": 1.3952742280089296, - "enthalpy_of_reaction_pred": -2.9276086343452334, - "enthalpy_of_reaction_ref": -3.063446295913309, - "enthalpy_of_reaction_abs_error": 0.13583766156807542 - }, - "001713": { - "activation_energy_pred": 118.95099082007073, - "activation_energy_ref": 123.6602992011758, - "activation_energy_abs_error": 4.709308381105075, - "enthalpy_of_reaction_pred": 97.06148626175127, - "enthalpy_of_reaction_ref": 99.82192442813539, - "enthalpy_of_reaction_abs_error": 2.7604381663841195 - }, - "003044": { - "activation_energy_pred": 81.54516049972153, - "activation_energy_ref": 81.00831545775873, - "activation_energy_abs_error": 0.5368450419628061, - "enthalpy_of_reaction_pred": 18.759215326223057, - "enthalpy_of_reaction_ref": 17.510754834569525, - "enthalpy_of_reaction_abs_error": 1.2484604916535318 - }, - "002196": { - "activation_energy_pred": 43.148447256942745, - "activation_energy_ref": 46.102238348452374, - "activation_energy_abs_error": 2.953791091509629, - "enthalpy_of_reaction_pred": 14.086301544477465, - "enthalpy_of_reaction_ref": 12.607851179054705, - "enthalpy_of_reaction_abs_error": 1.4784503654227592 - }, - "003878": { - "activation_energy_pred": 94.65183915500529, - "activation_energy_ref": 102.48009274102515, - "activation_energy_abs_error": 7.828253586019855, - "enthalpy_of_reaction_pred": 5.2471754754078574, - "enthalpy_of_reaction_ref": 1.9338670977740549, - "enthalpy_of_reaction_abs_error": 3.3133083776338026 - }, - "010453": { - "activation_energy_pred": 80.03631604969269, - "activation_energy_ref": 83.05475279362872, - "activation_energy_abs_error": 3.018436743936036, - "enthalpy_of_reaction_pred": 48.95862439280609, - "enthalpy_of_reaction_ref": 51.30063865170814, - "enthalpy_of_reaction_abs_error": 2.3420142589020543 - }, - "011581": { - "activation_energy_pred": 95.64272207737667, - "activation_energy_ref": 95.69588939580717, - "activation_energy_abs_error": 0.05316731843049638, - "enthalpy_of_reaction_pred": 64.45243008842226, - "enthalpy_of_reaction_ref": 64.48688919999404, - "enthalpy_of_reaction_abs_error": 0.03445911157177761 - }, - "006536": { - "activation_energy_pred": 43.35112785472302, - "activation_energy_ref": 42.402758262032876, - "activation_energy_abs_error": 0.9483695926901419, - "enthalpy_of_reaction_pred": 4.166212287324015, - "enthalpy_of_reaction_ref": 5.890864951914409, - "enthalpy_of_reaction_abs_error": 1.7246526645903941 - }, - "003276": { - "activation_energy_pred": 67.58271932051866, - "activation_energy_ref": 72.01458017557161, - "activation_energy_abs_error": 4.431860855052946, - "enthalpy_of_reaction_pred": -10.224110153794754, - "enthalpy_of_reaction_ref": -7.961771956208395, - "enthalpy_of_reaction_abs_error": 2.2623381975863595 - }, - "010661": { - "activation_energy_pred": 123.50004423651262, - "activation_energy_ref": 124.33541327624698, - "activation_energy_abs_error": 0.8353690397343598, - "enthalpy_of_reaction_pred": 94.17891776023316, - "enthalpy_of_reaction_ref": 97.63445271152887, - "enthalpy_of_reaction_abs_error": 3.4555349512957036 - }, - "006704": { - "activation_energy_pred": 96.25076387068839, - "activation_energy_ref": 99.50633248043596, - "activation_energy_abs_error": 3.25556860974757, - "enthalpy_of_reaction_pred": 55.87228478316683, - "enthalpy_of_reaction_ref": 46.54963652289007, - "enthalpy_of_reaction_abs_error": 9.322648260276765 - }, - "005181": { - "activation_energy_pred": 82.28832269151462, - "activation_energy_ref": 84.42133741691941, - "activation_energy_abs_error": 2.1330147254047915, - "enthalpy_of_reaction_pred": 81.65776083178935, - "enthalpy_of_reaction_ref": 76.26405478836386, - "enthalpy_of_reaction_abs_error": 5.393706043425482 - }, - "004053": { - "activation_energy_pred": 74.24865898027201, - "activation_energy_ref": 76.43900680789375, - "activation_energy_abs_error": 2.1903478276217356, - "enthalpy_of_reaction_pred": 66.71569676345098, - "enthalpy_of_reaction_ref": 69.50007243314758, - "enthalpy_of_reaction_abs_error": 2.784375669696601 - }, - "001521": { - "activation_energy_pred": 77.40146827881108, - "activation_energy_ref": 80.4868400436244, - "activation_energy_abs_error": 3.085371764813317, - "enthalpy_of_reaction_pred": 64.32856972314767, - "enthalpy_of_reaction_ref": 65.46261205410701, - "enthalpy_of_reaction_abs_error": 1.1340423309593461 - }, - "009328": { - "activation_energy_pred": 90.75586766467313, - "activation_energy_ref": 102.12936748046195, - "activation_energy_abs_error": 11.373499815788819, - "enthalpy_of_reaction_pred": 11.462713806773536, - "enthalpy_of_reaction_ref": 12.914953676925506, - "enthalpy_of_reaction_abs_error": 1.4522398701519705 - }, - "003612": { - "activation_energy_pred": 58.16933155778679, - "activation_energy_ref": 61.989548108074814, - "activation_energy_abs_error": 3.8202165502880234, - "enthalpy_of_reaction_pred": 17.903452802362153, - "enthalpy_of_reaction_ref": 20.100689714978216, - "enthalpy_of_reaction_abs_error": 2.197236912616063 - }, - "006360": { - "activation_energy_pred": 114.89737886484363, - "activation_energy_ref": 120.73553820431698, - "activation_energy_abs_error": 5.83815933947335, - "enthalpy_of_reaction_pred": 32.99189730241778, - "enthalpy_of_reaction_ref": 33.155873870215146, - "enthalpy_of_reaction_abs_error": 0.1639765677973628 - }, - "010205": { - "activation_energy_pred": 46.68409768457059, - "activation_energy_ref": 49.54231355784577, - "activation_energy_abs_error": 2.858215873275185, - "enthalpy_of_reaction_pred": 12.90399805753259, - "enthalpy_of_reaction_ref": 18.200787444773596, - "enthalpy_of_reaction_abs_error": 5.296789387241006 - }, - "004437": { - "activation_energy_pred": 74.69906030863058, - "activation_energy_ref": 77.04923483694438, - "activation_energy_abs_error": 2.3501745283138007, - "enthalpy_of_reaction_pred": 50.92913020440028, - "enthalpy_of_reaction_ref": 53.08512605790747, - "enthalpy_of_reaction_abs_error": 2.155995853507193 - }, - "001979": { - "activation_energy_pred": 97.52314762331662, - "activation_energy_ref": 97.93157630311907, - "activation_energy_abs_error": 0.408428679802455, - "enthalpy_of_reaction_pred": 28.341503587114858, - "enthalpy_of_reaction_ref": 24.764998903207015, - "enthalpy_of_reaction_abs_error": 3.5765046839078423 - }, - "000097": { - "activation_energy_pred": 66.83955712872557, - "activation_energy_ref": 72.59415850951336, - "activation_energy_abs_error": 5.75460138078779, - "enthalpy_of_reaction_pred": 62.74090504064225, - "enthalpy_of_reaction_ref": 65.26065322008799, - "enthalpy_of_reaction_abs_error": 2.5197481794457417 - }, - "001145": { - "activation_energy_pred": 63.15752626938047, - "activation_energy_ref": 65.72624898032518, - "activation_energy_abs_error": 2.568722710944712, - "enthalpy_of_reaction_pred": -11.01231247841497, - "enthalpy_of_reaction_ref": -10.235443265584763, - "enthalpy_of_reaction_abs_error": 0.7768692128302064 - }, - "004605": { - "activation_energy_pred": 52.78703568386845, - "activation_energy_ref": 54.27507153977058, - "activation_energy_abs_error": 1.488035855902126, - "enthalpy_of_reaction_pred": 15.741526426194469, - "enthalpy_of_reaction_ref": 17.716413276008097, - "enthalpy_of_reaction_abs_error": 1.974886849813629 - }, - "001377": { - "activation_energy_pred": 70.73552861905773, - "activation_energy_ref": 70.86488453045604, - "activation_energy_abs_error": 0.1293559113983065, - "enthalpy_of_reaction_pred": 10.87719207990449, - "enthalpy_of_reaction_ref": 11.827513244381407, - "enthalpy_of_reaction_abs_error": 0.9503211644769181 - }, - "003420": { - "activation_energy_pred": 115.43786045885645, - "activation_energy_ref": 112.83061333329533, - "activation_energy_abs_error": 2.6072471255611163, - "enthalpy_of_reaction_pred": 77.33390807954129, - "enthalpy_of_reaction_ref": 76.29611801123247, - "enthalpy_of_reaction_abs_error": 1.0377900683088228 - }, - "009926": { - "activation_energy_pred": 70.5103279548639, - "activation_energy_ref": 73.0045050746121, - "activation_energy_abs_error": 2.494177119748201, - "enthalpy_of_reaction_pred": 43.013326858432265, - "enthalpy_of_reaction_ref": 44.45887336251326, - "enthalpy_of_reaction_abs_error": 1.445546504080994 - }, - "006152": { - "activation_energy_pred": 113.09577355138026, - "activation_energy_ref": 116.31277302882518, - "activation_energy_abs_error": 3.216999477444915, - "enthalpy_of_reaction_pred": 33.94900012519793, - "enthalpy_of_reaction_ref": 34.41677228495246, - "enthalpy_of_reaction_abs_error": 0.46777215975453146 - }, - "007080": { - "activation_energy_pred": 156.4919415389304, - "activation_energy_ref": 158.59816236241022, - "activation_energy_abs_error": 2.1062208234798163, - "enthalpy_of_reaction_pred": 85.59877245494863, - "enthalpy_of_reaction_ref": 84.15333409170853, - "enthalpy_of_reaction_abs_error": 1.4454383632401004 - }, - "010037": { - "activation_energy_pred": 47.13449901295826, - "activation_energy_ref": 48.591933237737976, - "activation_energy_abs_error": 1.4574342247797176, - "enthalpy_of_reaction_pred": 5.314735674648546, - "enthalpy_of_reaction_ref": 6.201649424299831, - "enthalpy_of_reaction_abs_error": 0.8869137496512849 - }, - "002734": { - "activation_energy_pred": 81.02719897209317, - "activation_energy_ref": 90.626994932245, - "activation_energy_abs_error": 9.599795960151823, - "enthalpy_of_reaction_pred": 43.21600745621254, - "enthalpy_of_reaction_ref": 42.25533188189729, - "enthalpy_of_reaction_abs_error": 0.9606755743152462 - }, - "006394": { - "activation_energy_pred": 91.97195125126746, - "activation_energy_ref": 87.48491442305385, - "activation_energy_abs_error": 4.487036828213604, - "enthalpy_of_reaction_pred": 80.19395651461673, - "enthalpy_of_reaction_ref": 79.85871362526086, - "enthalpy_of_reaction_abs_error": 0.3352428893558681 - }, - "011323": { - "activation_energy_pred": 107.21803621627623, - "activation_energy_ref": 119.02661448225263, - "activation_energy_abs_error": 11.808578265976394, - "enthalpy_of_reaction_pred": 85.91405338482582, - "enthalpy_of_reaction_ref": 61.42408823480946, - "enthalpy_of_reaction_abs_error": 24.48996515001636 - }, - "007246": { - "activation_energy_pred": 101.40785908041289, - "activation_energy_ref": 103.50319494327414, - "activation_energy_abs_error": 2.0953358628612477, - "enthalpy_of_reaction_pred": 95.30492108114413, - "enthalpy_of_reaction_ref": 94.91904405326932, - "enthalpy_of_reaction_abs_error": 0.3858770278748125 - }, - "005511": { - "activation_energy_pred": 74.00093824966461, - "activation_energy_ref": 76.39072917998419, - "activation_energy_abs_error": 2.3897909303195775, - "enthalpy_of_reaction_pred": -0.9683628559869248, - "enthalpy_of_reaction_ref": -0.8040706558676902, - "enthalpy_of_reaction_abs_error": 0.16429220011923462 - }, - "000063": { - "activation_energy_pred": 112.05985049615265, - "activation_energy_ref": 114.26047914716764, - "activation_energy_abs_error": 2.200628651014995, - "enthalpy_of_reaction_pred": 67.9880805160501, - "enthalpy_of_reaction_ref": 68.48167379075312, - "enthalpy_of_reaction_abs_error": 0.4935932747030165 - }, - "005723": { - "activation_energy_pred": 65.5671733761119, - "activation_energy_ref": 66.47839140929864, - "activation_energy_abs_error": 0.9112180331867421, - "enthalpy_of_reaction_pred": -1.6664849149383372, - "enthalpy_of_reaction_ref": -2.7442120323248673, - "enthalpy_of_reaction_abs_error": 1.0777271173865302 - }, - "000251": { - "activation_energy_pred": 103.81750618715887, - "activation_energy_ref": 104.87375170135056, - "activation_energy_abs_error": 1.056245514191687, - "enthalpy_of_reaction_pred": 18.038573200872634, - "enthalpy_of_reaction_ref": 18.128120156092336, - "enthalpy_of_reaction_abs_error": 0.0895469552197028 - }, - "001383": { - "activation_energy_pred": 99.53869356770883, - "activation_energy_ref": 102.79602090831031, - "activation_energy_abs_error": 3.2573273406014778, - "enthalpy_of_reaction_pred": 12.588717127684504, - "enthalpy_of_reaction_ref": 12.615755162609275, - "enthalpy_of_reaction_abs_error": 0.027038034924771637 - }, - "002506": { - "activation_energy_pred": 75.20576180305216, - "activation_energy_ref": 78.67879844273557, - "activation_energy_abs_error": 3.4730366396834143, - "enthalpy_of_reaction_pred": 38.90341473717126, - "enthalpy_of_reaction_ref": 45.504909717448754, - "enthalpy_of_reaction_abs_error": 6.601494980277494 - }, - "007848": { - "activation_energy_pred": 113.97405614168383, - "activation_energy_ref": 118.65937963619945, - "activation_energy_abs_error": 4.685323494515615, - "enthalpy_of_reaction_pred": -8.107223910512403, - "enthalpy_of_reaction_ref": -7.702455809019739, - "enthalpy_of_reaction_abs_error": 0.40476810149266385 - }, - "011111": { - "activation_energy_pred": 57.62884996374487, - "activation_energy_ref": 58.907071144814836, - "activation_energy_abs_error": 1.2782211810699664, - "enthalpy_of_reaction_pred": 35.908245903556235, - "enthalpy_of_reaction_ref": 38.36843386152759, - "enthalpy_of_reaction_abs_error": 2.460187957971357 - }, - "007074": { - "activation_energy_pred": 96.3633642027853, - "activation_energy_ref": 102.6303511968872, - "activation_energy_abs_error": 6.266986994101899, - "enthalpy_of_reaction_pred": 64.04706889289082, - "enthalpy_of_reaction_ref": 68.38491252367385, - "enthalpy_of_reaction_abs_error": 4.337843630783027 - }, - "008800": { - "activation_energy_pred": 69.1591239697882, - "activation_energy_ref": 70.40605219261488, - "activation_energy_abs_error": 1.246928222826682, - "enthalpy_of_reaction_pred": 13.17423885455355, - "enthalpy_of_reaction_ref": 14.814426291413838, - "enthalpy_of_reaction_abs_error": 1.6401874368602876 - }, - "005347": { - "activation_energy_pred": 103.25450452667428, - "activation_energy_ref": 107.35879367077723, - "activation_energy_abs_error": 4.10428914410295, - "enthalpy_of_reaction_pred": 27.080379867664305, - "enthalpy_of_reaction_ref": 27.310514585929923, - "enthalpy_of_reaction_abs_error": 0.23013471826561727 - }, - "004295": { - "activation_energy_pred": 43.50876831964706, - "activation_energy_ref": 43.89120145566994, - "activation_energy_abs_error": 0.38243313602288254, - "enthalpy_of_reaction_pred": -9.098106832883786, - "enthalpy_of_reaction_ref": -10.46732507602428, - "enthalpy_of_reaction_abs_error": 1.3692182431404945 - }, - "000635": { - "activation_energy_pred": 49.679266518185614, - "activation_energy_ref": 47.550057835207554, - "activation_energy_abs_error": 2.12920868297806, - "enthalpy_of_reaction_pred": 50.433688743185485, - "enthalpy_of_reaction_ref": 44.62378792912932, - "enthalpy_of_reaction_abs_error": 5.809900814056164 - }, - "008458": { - "activation_energy_pred": 78.30227093552821, - "activation_energy_ref": 77.76757151194033, - "activation_energy_abs_error": 0.534699423587881, - "enthalpy_of_reaction_pred": 65.961274538422, - "enthalpy_of_reaction_ref": 67.75241393319448, - "enthalpy_of_reaction_abs_error": 1.7911393947724719 - }, - "002162": { - "activation_energy_pred": 89.40466367962654, - "activation_energy_ref": 91.15965507485089, - "activation_energy_abs_error": 1.7549913952243514, - "enthalpy_of_reaction_pred": 73.91085798401036, - "enthalpy_of_reaction_ref": 76.652906707488, - "enthalpy_of_reaction_abs_error": 2.7420487234776374 - }, - "007410": { - "activation_energy_pred": 82.69368388704606, - "activation_energy_ref": 82.81295507890172, - "activation_energy_abs_error": 0.11927119185565971, - "enthalpy_of_reaction_pred": 56.68300717420061, - "enthalpy_of_reaction_ref": 56.80398300863453, - "enthalpy_of_reaction_abs_error": 0.12097583443392068 - }, - "011575": { - "activation_energy_pred": 118.38798915961524, - "activation_energy_ref": 118.97693939079181, - "activation_energy_abs_error": 0.5889502311765682, - "enthalpy_of_reaction_pred": 18.286293931421824, - "enthalpy_of_reaction_ref": 18.378453630954027, - "enthalpy_of_reaction_abs_error": 0.09215969953220338 - }, - "003282": { - "activation_energy_pred": 82.10816216014791, - "activation_energy_ref": 79.55774063969147, - "activation_energy_abs_error": 2.550421520456439, - "enthalpy_of_reaction_pred": 64.9816516492283, - "enthalpy_of_reaction_ref": 59.1996672556852, - "enthalpy_of_reaction_abs_error": 5.781984393543098 - }, - "002350": { - "activation_energy_pred": 54.65620119657251, - "activation_energy_ref": 54.94859688638826, - "activation_energy_abs_error": 0.2923956898157485, - "enthalpy_of_reaction_pred": 17.65573207172565, - "enthalpy_of_reaction_ref": 19.4561286358512, - "enthalpy_of_reaction_abs_error": 1.800396564125549 - }, - "010695": { - "activation_energy_pred": 69.65456543097389, - "activation_energy_ref": 71.64837337829522, - "activation_energy_abs_error": 1.9938079473213293, - "enthalpy_of_reaction_pred": 24.14151120011229, - "enthalpy_of_reaction_ref": 24.986000139004318, - "enthalpy_of_reaction_abs_error": 0.8444889388920274 - }, - "007622": { - "activation_energy_pred": 72.537133932492, - "activation_energy_ref": 75.98833039859892, - "activation_energy_abs_error": 3.4511964661069214, - "enthalpy_of_reaction_pred": 8.467544973187614, - "enthalpy_of_reaction_ref": 9.277220708783716, - "enthalpy_of_reaction_abs_error": 0.8096757355961017 - }, - "011747": { - "activation_energy_pred": 51.81867282791063, - "activation_energy_ref": 52.8842876420822, - "activation_energy_abs_error": 1.0656148141715676, - "enthalpy_of_reaction_pred": 0.24772073060739785, - "enthalpy_of_reaction_ref": 0.816757139924448, - "enthalpy_of_reaction_abs_error": 0.5690364093170501 - }, - "005175": { - "activation_energy_pred": 111.83464983198792, - "activation_energy_ref": 114.34185984387295, - "activation_energy_abs_error": 2.507210011885036, - "enthalpy_of_reaction_pred": 35.67178520618472, - "enthalpy_of_reaction_ref": 37.186127177701565, - "enthalpy_of_reaction_abs_error": 1.514341971516842 - }, - "005949": { - "activation_energy_pred": 98.72797117667506, - "activation_energy_ref": 99.3884474254155, - "activation_energy_abs_error": 0.6604762487404514, - "enthalpy_of_reaction_pred": 54.611161063745385, - "enthalpy_of_reaction_ref": 53.493992579198675, - "enthalpy_of_reaction_abs_error": 1.1171684845467098 - }, - "000407": { - "activation_energy_pred": 52.674435351771535, - "activation_energy_ref": 52.984792505041696, - "activation_energy_abs_error": 0.3103571532701608, - "enthalpy_of_reaction_pred": 25.605315517284907, - "enthalpy_of_reaction_ref": 25.870775852090446, - "enthalpy_of_reaction_abs_error": 0.2654603348055389 - }, - "009745": { - "activation_energy_pred": 84.90065039598267, - "activation_energy_ref": 93.31147358691669, - "activation_energy_abs_error": 8.410823190934025, - "enthalpy_of_reaction_pred": 51.8974930603581, - "enthalpy_of_reaction_ref": 61.492368165636435, - "enthalpy_of_reaction_abs_error": 9.594875105278334 - }, - "008697": { - "activation_energy_pred": 96.97140599606792, - "activation_energy_ref": 97.29569731917582, - "activation_energy_abs_error": 0.3242913231079001, - "enthalpy_of_reaction_pred": 9.773708825436188, - "enthalpy_of_reaction_ref": 9.389288437436335, - "enthalpy_of_reaction_abs_error": 0.3844203879998531 - }, - "010668": { - "activation_energy_pred": 118.92847075365717, - "activation_energy_ref": 119.7680363515392, - "activation_energy_abs_error": 0.8395655978820287, - "enthalpy_of_reaction_pred": 44.004209780861856, - "enthalpy_of_reaction_ref": 41.22578340061591, - "enthalpy_of_reaction_abs_error": 2.7784263802459463 - }, - "005188": { - "activation_energy_pred": 120.15581437342917, - "activation_energy_ref": 122.54980237720883, - "activation_energy_abs_error": 2.3939880037796684, - "enthalpy_of_reaction_pred": 26.258397443423746, - "enthalpy_of_reaction_ref": 26.730007035977906, - "enthalpy_of_reaction_abs_error": 0.47160959255415946 - }, - "004866": { - "activation_energy_pred": 109.98800438569742, - "activation_energy_ref": 118.11108785675606, - "activation_energy_abs_error": 8.123083471058635, - "enthalpy_of_reaction_pred": 37.02298919126042, - "enthalpy_of_reaction_ref": 38.1218073987402, - "enthalpy_of_reaction_abs_error": 1.0988182074797805 - }, - "001528": { - "activation_energy_pred": 114.66091816744301, - "activation_energy_ref": 119.08741851651575, - "activation_energy_abs_error": 4.4265003490727395, - "enthalpy_of_reaction_pred": 63.72052792983595, - "enthalpy_of_reaction_ref": 64.10943385650171, - "enthalpy_of_reaction_abs_error": 0.38890592666575685 - }, - "004268": { - "activation_energy_pred": 82.15320229300414, - "activation_energy_ref": 86.23423274068045, - "activation_energy_abs_error": 4.081030447676312, - "enthalpy_of_reaction_pred": 56.05244531450444, - "enthalpy_of_reaction_ref": 50.938556725071976, - "enthalpy_of_reaction_abs_error": 5.113888589432463 - }, - "009577": { - "activation_energy_pred": 79.20307359221624, - "activation_energy_ref": 79.92851432529278, - "activation_energy_abs_error": 0.7254407330765389, - "enthalpy_of_reaction_pred": 76.07278436011984, - "enthalpy_of_reaction_ref": 70.77284458174836, - "enthalpy_of_reaction_abs_error": 5.299939778371481 - }, - "011588": { - "activation_energy_pred": 110.16816491703503, - "activation_energy_ref": 113.10981161540258, - "activation_energy_abs_error": 2.941646698367549, - "enthalpy_of_reaction_pred": 66.59183639811818, - "enthalpy_of_reaction_ref": 48.259435871616006, - "enthalpy_of_reaction_abs_error": 18.33240052650217 - }, - "003871": { - "activation_energy_pred": 69.91354619478807, - "activation_energy_ref": 73.79690543515608, - "activation_energy_abs_error": 3.8833592403680086, - "enthalpy_of_reaction_pred": 27.902362291963072, - "enthalpy_of_reaction_ref": 27.954758961044718, - "enthalpy_of_reaction_abs_error": 0.052396669081645086 - }, - "010802": { - "activation_energy_pred": 103.43466505804099, - "activation_energy_ref": 107.68851976681617, - "activation_energy_abs_error": 4.2538547087751795, - "enthalpy_of_reaction_pred": 75.87010376236867, - "enthalpy_of_reaction_ref": 79.46785398962675, - "enthalpy_of_reaction_abs_error": 3.597750227258075 - }, - "003429": { - "activation_energy_pred": 75.19450176981627, - "activation_energy_ref": 75.70923496526666, - "activation_energy_abs_error": 0.5147331954503898, - "enthalpy_of_reaction_pred": 20.853581503091846, - "enthalpy_of_reaction_ref": 17.80207841898664, - "enthalpy_of_reaction_abs_error": 3.0515030841052067 - }, - "009113": { - "activation_energy_pred": 103.70490585506195, - "activation_energy_ref": 109.36703092959942, - "activation_energy_abs_error": 5.662125074537471, - "enthalpy_of_reaction_pred": 67.51515912127797, - "enthalpy_of_reaction_ref": 64.0871019246697, - "enthalpy_of_reaction_abs_error": 3.428057196608279 - }, - "006967": { - "activation_energy_pred": 100.19177549384767, - "activation_energy_ref": 102.450938338181, - "activation_energy_abs_error": 2.259162844333332, - "enthalpy_of_reaction_pred": 57.56128976450418, - "enthalpy_of_reaction_ref": 57.626954939391, - "enthalpy_of_reaction_abs_error": 0.06566517488681711 - }, - "007089": { - "activation_energy_pred": 88.48134095646674, - "activation_energy_ref": 88.70827277511125, - "activation_energy_abs_error": 0.22693181864451617, - "enthalpy_of_reaction_pred": 64.79023108468391, - "enthalpy_of_reaction_ref": 63.923607160977554, - "enthalpy_of_reaction_abs_error": 0.8666239237063564 - }, - "009321": { - "activation_energy_pred": 106.0695128289517, - "activation_energy_ref": 107.36698235530639, - "activation_energy_abs_error": 1.2974695263546892, - "enthalpy_of_reaction_pred": 72.22185300264391, - "enthalpy_of_reaction_ref": 70.94420636864379, - "enthalpy_of_reaction_abs_error": 1.2776466340001207 - }, - "006369": { - "activation_energy_pred": 117.35206610438763, - "activation_energy_ref": 118.79929629704566, - "activation_energy_abs_error": 1.4472301926580258, - "enthalpy_of_reaction_pred": 21.844464425492333, - "enthalpy_of_reaction_ref": 22.227299352700356, - "enthalpy_of_reaction_abs_error": 0.38283492720802315 - }, - "001970": { - "activation_energy_pred": 87.5805382997496, - "activation_energy_ref": 90.85106801512302, - "activation_energy_abs_error": 3.2705297153734136, - "enthalpy_of_reaction_pred": 71.90657207279583, - "enthalpy_of_reaction_ref": 75.03375461298856, - "enthalpy_of_reaction_abs_error": 3.1271825401927345 - }, - "000258": { - "activation_energy_pred": 103.93010651925579, - "activation_energy_ref": 117.70870714762714, - "activation_energy_abs_error": 13.77860062837135, - "enthalpy_of_reaction_pred": 31.967234280426055, - "enthalpy_of_reaction_ref": 33.259176923311315, - "enthalpy_of_reaction_abs_error": 1.2919426428852603 - }, - "007841": { - "activation_energy_pred": 78.27975086911465, - "activation_energy_ref": 78.60644710506313, - "activation_energy_abs_error": 0.3266962359484751, - "enthalpy_of_reaction_pred": 21.32650289789308, - "enthalpy_of_reaction_ref": 20.669989381392952, - "enthalpy_of_reaction_abs_error": 0.6565135165001266 - }, - "008035": { - "activation_energy_pred": 60.308737867482705, - "activation_energy_ref": 61.12439260748215, - "activation_energy_abs_error": 0.8156547399994452, - "enthalpy_of_reaction_pred": 29.18600607776898, - "enthalpy_of_reaction_ref": 28.86168820504099, - "enthalpy_of_reaction_abs_error": 0.3243178727279883 - }, - "011924": { - "activation_energy_pred": 69.51944503249251, - "activation_energy_ref": 70.64044956292491, - "activation_energy_abs_error": 1.1210045304324012, - "enthalpy_of_reaction_pred": 68.01060058249277, - "enthalpy_of_reaction_ref": 66.02038330509095, - "enthalpy_of_reaction_abs_error": 1.9902172774018254 - }, - "006993": { - "activation_energy_pred": 95.98052307366743, - "activation_energy_ref": 101.97593175596558, - "activation_energy_abs_error": 5.995408682298148, - "enthalpy_of_reaction_pred": 27.744721827009926, - "enthalpy_of_reaction_ref": 28.77364229116938, - "enthalpy_of_reaction_abs_error": 1.0289204641594552 - }, - "008809": { - "activation_energy_pred": 44.679811773385154, - "activation_energy_ref": 46.22431378607871, - "activation_energy_abs_error": 1.544502012693556, - "enthalpy_of_reaction_pred": 5.021974811243126, - "enthalpy_of_reaction_ref": 5.151917164184852, - "enthalpy_of_reaction_abs_error": 0.1299423529417254 - }, - "011118": { - "activation_energy_pred": 53.99185923722689, - "activation_energy_ref": 59.10314186938922, - "activation_energy_abs_error": 5.111282632162329, - "enthalpy_of_reaction_pred": -28.273943387845065, - "enthalpy_of_reaction_ref": -21.8638727987709, - "enthalpy_of_reaction_abs_error": 6.4100705890741665 - }, - "008207": { - "activation_energy_pred": 57.51624963164795, - "activation_energy_ref": 58.78784880443709, - "activation_energy_abs_error": 1.2715991727891378, - "enthalpy_of_reaction_pred": -7.521702183643356, - "enthalpy_of_reaction_ref": -7.183704601746285, - "enthalpy_of_reaction_abs_error": 0.33799758189707063 - }, - "001984": { - "activation_energy_pred": 88.15479999341187, - "activation_energy_ref": 88.80780085691367, - "activation_energy_abs_error": 0.6530008635018021, - "enthalpy_of_reaction_pred": 26.224617343803402, - "enthalpy_of_reaction_ref": 24.89139794372022, - "enthalpy_of_reaction_abs_error": 1.3332194000831805 - }, - "005518": { - "activation_energy_pred": 81.63524076537578, - "activation_energy_ref": 81.70526033561327, - "activation_energy_abs_error": 0.07001957023749128, - "enthalpy_of_reaction_pred": 10.505610983993392, - "enthalpy_of_reaction_ref": 11.15233949321555, - "enthalpy_of_reaction_abs_error": 0.6467285092221573 - }, - "000856": { - "activation_energy_pred": 98.62663087781402, - "activation_energy_ref": 98.18508434825344, - "activation_energy_abs_error": 0.4415465295605827, - "enthalpy_of_reaction_pred": 38.74577427224722, - "enthalpy_of_reaction_ref": 34.45837948733242, - "enthalpy_of_reaction_abs_error": 4.287394784914795 - }, - "002359": { - "activation_energy_pred": 68.01060058246367, - "activation_energy_ref": 70.29099576195586, - "activation_energy_abs_error": 2.2803951794921886, - "enthalpy_of_reaction_pred": 47.42725987639278, - "enthalpy_of_reaction_ref": 51.24286912762909, - "enthalpy_of_reaction_abs_error": 3.8156092512363102 - }, - "008663": { - "activation_energy_pred": 154.87049675683375, - "activation_energy_ref": 162.68278867358458, - "activation_energy_abs_error": 7.812291916750837, - "enthalpy_of_reaction_pred": 31.888414047920378, - "enthalpy_of_reaction_ref": 32.95540838318993, - "enthalpy_of_reaction_abs_error": 1.0669943352695554 - }, - "004892": { - "activation_energy_pred": 133.93809502126533, - "activation_energy_ref": 145.2384393364773, - "activation_energy_abs_error": 11.300344315211987, - "enthalpy_of_reaction_pred": 34.65838221737067, - "enthalpy_of_reaction_ref": 35.22645475779427, - "enthalpy_of_reaction_abs_error": 0.5680725404236 - }, - "005940": { - "activation_energy_pred": 127.48609599249903, - "activation_energy_ref": 135.04009141755523, - "activation_energy_abs_error": 7.5539954250562005, - "enthalpy_of_reaction_pred": 52.314114289096324, - "enthalpy_of_reaction_ref": 52.437361668475205, - "enthalpy_of_reaction_abs_error": 0.1232473793788813 - }, - "009583": { - "activation_energy_pred": 73.86581785115413, - "activation_energy_ref": 75.50559854751918, - "activation_energy_abs_error": 1.639780696365051, - "enthalpy_of_reaction_pred": 30.71737059421139, - "enthalpy_of_reaction_ref": 29.57021715841256, - "enthalpy_of_reaction_abs_error": 1.1471534357988276 - }, - "008451": { - "activation_energy_pred": 60.91677966079442, - "activation_energy_ref": 65.57262431280105, - "activation_energy_abs_error": 4.655844652006635, - "enthalpy_of_reaction_pred": 47.22457927861251, - "enthalpy_of_reaction_ref": 44.19525124554639, - "enthalpy_of_reaction_abs_error": 3.029328033066122 - }, - "002957": { - "activation_energy_pred": 89.06686268333578, - "activation_energy_ref": 88.81339736268274, - "activation_energy_abs_error": 0.2534653206530493, - "enthalpy_of_reaction_pred": 19.817658447864233, - "enthalpy_of_reaction_ref": 19.674201473302674, - "enthalpy_of_reaction_abs_error": 0.14345697456155904 - }, - "007419": { - "activation_energy_pred": 133.6565941910667, - "activation_energy_ref": 134.64159191722865, - "activation_energy_abs_error": 0.9849977261619642, - "enthalpy_of_reaction_pred": 26.517378207237925, - "enthalpy_of_reaction_ref": 26.512603939365363, - "enthalpy_of_reaction_abs_error": 0.004774267872562632 - }, - "003885": { - "activation_energy_pred": 86.27437444750103, - "activation_energy_ref": 87.76357449029456, - "activation_energy_abs_error": 1.4892000427935272, - "enthalpy_of_reaction_pred": 36.122186534514185, - "enthalpy_of_reaction_ref": 35.62506080936873, - "enthalpy_of_reaction_abs_error": 0.4971257251454517 - }, - "004401": { - "activation_energy_pred": 84.8218301635352, - "activation_energy_ref": 89.95233379356796, - "activation_energy_abs_error": 5.130503630032763, - "enthalpy_of_reaction_pred": 14.277722109050956, - "enthalpy_of_reaction_ref": 13.317584887845442, - "enthalpy_of_reaction_abs_error": 0.9601372212055139 - }, - "001173": { - "activation_energy_pred": 112.98317321928334, - "activation_energy_ref": 115.3151498438383, - "activation_energy_abs_error": 2.3319766245549545, - "enthalpy_of_reaction_pred": 45.310373633081326, - "enthalpy_of_reaction_ref": 44.93035560066346, - "enthalpy_of_reaction_abs_error": 0.38001803241786547 - }, - "003624": { - "activation_energy_pred": 77.31138801309862, - "activation_energy_ref": 79.13505799183622, - "activation_energy_abs_error": 1.8236699787375983, - "enthalpy_of_reaction_pred": 38.666954039770644, - "enthalpy_of_reaction_ref": 40.521539521054365, - "enthalpy_of_reaction_abs_error": 1.8545854812837206 - }, - "010233": { - "activation_energy_pred": 127.23837526192074, - "activation_energy_ref": 134.27432808026788, - "activation_energy_abs_error": 7.035952818347141, - "enthalpy_of_reaction_pred": 10.697031548566883, - "enthalpy_of_reaction_ref": 13.833882721373811, - "enthalpy_of_reaction_abs_error": 3.136851172806928 - }, - "007284": { - "activation_energy_pred": 88.70654162063147, - "activation_energy_ref": 112.82067358365748, - "activation_energy_abs_error": 24.11413196302601, - "enthalpy_of_reaction_pred": 45.783295027853455, - "enthalpy_of_reaction_ref": 47.1069242778176, - "enthalpy_of_reaction_abs_error": 1.3236292499641422 - }, - "006356": { - "activation_energy_pred": 113.0732534849667, - "activation_energy_ref": 113.30134293658193, - "activation_energy_abs_error": 0.22808945161523297, - "enthalpy_of_reaction_pred": 34.43318155317684, - "enthalpy_of_reaction_ref": 35.33588079715264, - "enthalpy_of_reaction_abs_error": 0.9026992439758033 - }, - "003416": { - "activation_energy_pred": 136.5954628585896, - "activation_energy_ref": 162.9717188742943, - "activation_energy_abs_error": 26.376256015704712, - "enthalpy_of_reaction_pred": 96.57730483374326, - "enthalpy_of_reaction_ref": 156.8023032300407, - "enthalpy_of_reaction_abs_error": 60.22499839629745 - }, - "006958": { - "activation_energy_pred": 108.83948099834379, - "activation_energy_ref": 113.09369014459662, - "activation_energy_abs_error": 4.254209146252833, - "enthalpy_of_reaction_pred": 63.5065872988489, - "enthalpy_of_reaction_ref": 60.203577646112535, - "enthalpy_of_reaction_abs_error": 3.303009652736364 - }, - "010001": { - "activation_energy_pred": 109.17728199463454, - "activation_energy_ref": 113.60978046082892, - "activation_energy_abs_error": 4.4324984661943745, - "enthalpy_of_reaction_pred": 70.82560888471198, - "enthalpy_of_reaction_ref": 74.71029846582678, - "enthalpy_of_reaction_abs_error": 3.884689581114799 - }, - "009910": { - "activation_energy_pred": 104.02018678491004, - "activation_energy_ref": 119.63556540411082, - "activation_energy_abs_error": 15.615378619200783, - "enthalpy_of_reaction_pred": 32.96937723600422, - "enthalpy_of_reaction_ref": 33.69228193850722, - "enthalpy_of_reaction_abs_error": 0.7229047025030013 - }, - "006164": { - "activation_energy_pred": 85.17089119300363, - "activation_energy_ref": 86.75047227868345, - "activation_energy_abs_error": 1.5795810856798198, - "enthalpy_of_reaction_pred": 44.48839120884077, - "enthalpy_of_reaction_ref": 39.12152470825822, - "enthalpy_of_reaction_abs_error": 5.366866500582546 - }, - "004633": { - "activation_energy_pred": 112.81427272115252, - "activation_energy_ref": 117.54256887486554, - "activation_energy_abs_error": 4.728296153713018, - "enthalpy_of_reaction_pred": 87.98589949528105, - "enthalpy_of_reaction_ref": 80.2089196218003, - "enthalpy_of_reaction_abs_error": 7.776979873480741 - }, - "001341": { - "activation_energy_pred": 50.38864861035836, - "activation_energy_ref": 51.52536691719433, - "activation_energy_abs_error": 1.1367183068359736, - "enthalpy_of_reaction_pred": 30.920051191962557, - "enthalpy_of_reaction_ref": 27.63552777224686, - "enthalpy_of_reaction_abs_error": 3.284523419715697 - }, - "000293": { - "activation_energy_pred": 77.85186960714054, - "activation_energy_ref": 81.20816924850806, - "activation_energy_abs_error": 3.3562996413675137, - "enthalpy_of_reaction_pred": 48.38436269914382, - "enthalpy_of_reaction_ref": 49.55974821772543, - "enthalpy_of_reaction_abs_error": 1.1753855185816064 - }, - "009548": { - "activation_energy_pred": 70.82560888474109, - "activation_energy_ref": 72.43617534957593, - "activation_energy_abs_error": 1.6105664648348466, - "enthalpy_of_reaction_pred": 64.09210902574705, - "enthalpy_of_reaction_ref": 65.7711981725297, - "enthalpy_of_reaction_abs_error": 1.679089146782644 - }, - "003072": { - "activation_energy_pred": 89.6749044766184, - "activation_energy_ref": 87.35945212864317, - "activation_energy_abs_error": 2.3154523479752243, - "enthalpy_of_reaction_pred": 42.51788539724657, - "enthalpy_of_reaction_ref": 44.831692226900486, - "enthalpy_of_reaction_abs_error": 2.313806829653913 - }, - "006500": { - "activation_energy_pred": 95.0121602177096, - "activation_energy_ref": 97.76993677116116, - "activation_energy_abs_error": 2.7577765534515493, - "enthalpy_of_reaction_pred": 49.97202738162014, - "enthalpy_of_reaction_ref": 52.097317748266505, - "enthalpy_of_reaction_abs_error": 2.125290366646368 - }, - "010465": { - "activation_energy_pred": 89.62986434379127, - "activation_energy_ref": 89.750841261819, - "activation_energy_abs_error": 0.12097691802773625, - "enthalpy_of_reaction_pred": 9.008026567200432, - "enthalpy_of_reaction_ref": 7.385666761576431, - "enthalpy_of_reaction_abs_error": 1.6223598056240007 - }, - "004257": { - "activation_energy_pred": 84.49528920048033, - "activation_energy_ref": 86.58952658387716, - "activation_energy_abs_error": 2.0942373833968304, - "enthalpy_of_reaction_pred": 79.9011956511822, - "enthalpy_of_reaction_ref": 80.87238341916236, - "enthalpy_of_reaction_abs_error": 0.9711877679801546 - }, - "005385": { - "activation_energy_pred": 81.22987956987345, - "activation_energy_ref": 82.95465775713092, - "activation_energy_abs_error": 1.7247781872574706, - "enthalpy_of_reaction_pred": 79.58591472133412, - "enthalpy_of_reaction_ref": 81.46901582847931, - "enthalpy_of_reaction_abs_error": 1.883101107145194 - }, - "001725": { - "activation_energy_pred": 120.52739546934026, - "activation_energy_ref": 122.05732555536088, - "activation_energy_abs_error": 1.529930086020613, - "enthalpy_of_reaction_pred": 44.950052570406115, - "enthalpy_of_reaction_ref": 45.046201626450056, - "enthalpy_of_reaction_abs_error": 0.09614905604394153 - }, - "004065": { - "activation_energy_pred": 77.96446993923746, - "activation_energy_ref": 80.87487751824665, - "activation_energy_abs_error": 2.9104075790091883, - "enthalpy_of_reaction_pred": 24.366711864306126, - "enthalpy_of_reaction_ref": 23.680117893527495, - "enthalpy_of_reaction_abs_error": 0.686593970778631 - }, - "004859": { - "activation_energy_pred": 86.85989617437008, - "activation_energy_ref": 86.96920600906014, - "activation_energy_abs_error": 0.10930983469006605, - "enthalpy_of_reaction_pred": 40.17579848979949, - "enthalpy_of_reaction_ref": 38.255002303863876, - "enthalpy_of_reaction_abs_error": 1.9207961859356146 - }, - "001517": { - "activation_energy_pred": 62.35806391152437, - "activation_energy_ref": 64.047742147377, - "activation_energy_abs_error": 1.6896782358526252, - "enthalpy_of_reaction_pred": 40.60367975171539, - "enthalpy_of_reaction_ref": 41.64909274215461, - "enthalpy_of_reaction_abs_error": 1.0454129904392175 - }, - "002392": { - "activation_energy_pred": 72.03043243809952, - "activation_energy_ref": 72.86330063891364, - "activation_energy_abs_error": 0.8328682008141186, - "enthalpy_of_reaction_pred": 26.506118174031144, - "enthalpy_of_reaction_ref": 27.473447791388026, - "enthalpy_of_reaction_abs_error": 0.9673296173568815 - }, - "003240": { - "activation_energy_pred": 85.81271308593568, - "activation_energy_ref": 85.531892662053, - "activation_energy_abs_error": 0.28082042388268746, - "enthalpy_of_reaction_pred": 68.08942081494024, - "enthalpy_of_reaction_ref": 66.86658877329319, - "enthalpy_of_reaction_abs_error": 1.2228320416470524 - }, - "006732": { - "activation_energy_pred": 138.09304727538256, - "activation_energy_ref": 140.67036324070068, - "activation_energy_abs_error": 2.577315965318121, - "enthalpy_of_reaction_pred": 69.96984636082198, - "enthalpy_of_reaction_ref": 70.14155394694535, - "enthalpy_of_reaction_abs_error": 0.17170758612337522 - }, - "011785": { - "activation_energy_pred": 111.294168237946, - "activation_energy_ref": 120.21398541834787, - "activation_energy_abs_error": 8.919817180401878, - "enthalpy_of_reaction_pred": 76.29798502431368, - "enthalpy_of_reaction_ref": 74.13979360478697, - "enthalpy_of_reaction_abs_error": 2.158191419526702 - }, - "010657": { - "activation_energy_pred": 108.02875860733911, - "activation_energy_ref": 109.39658750325907, - "activation_energy_abs_error": 1.3678288959199563, - "enthalpy_of_reaction_pred": -0.24772073060739785, - "enthalpy_of_reaction_ref": -1.5771392072201706, - "enthalpy_of_reaction_abs_error": 1.3294184766127728 - }, - "002154": { - "activation_energy_pred": 80.73443810865865, - "activation_energy_ref": 78.91487527932622, - "activation_energy_abs_error": 1.8195628293324262, - "enthalpy_of_reaction_pred": 36.18974673378398, - "enthalpy_of_reaction_ref": 40.02915569607285, - "enthalpy_of_reaction_abs_error": 3.8394089622888714 - }, - "003086": { - "activation_energy_pred": 76.68082615340245, - "activation_energy_ref": 78.29337247423246, - "activation_energy_abs_error": 1.6125463208300062, - "enthalpy_of_reaction_pred": 4.6841738149523735, - "enthalpy_of_reaction_ref": 4.259825004643062, - "enthalpy_of_reaction_abs_error": 0.4243488103093114 - }, - "011543": { - "activation_energy_pred": 60.53393853167654, - "activation_energy_ref": 58.91027232154738, - "activation_energy_abs_error": 1.6236662101291586, - "enthalpy_of_reaction_pred": 17.723292270995444, - "enthalpy_of_reaction_ref": 17.518496669625165, - "enthalpy_of_reaction_abs_error": 0.20479560137027875 - }, - "002968": { - "activation_energy_pred": 119.14241138461512, - "activation_energy_ref": 118.98006576843909, - "activation_energy_abs_error": 0.16234561617602594, - "enthalpy_of_reaction_pred": 89.83254494154244, - "enthalpy_of_reaction_ref": 87.8690267005295, - "enthalpy_of_reaction_abs_error": 1.9635182410129346 - }, - "007426": { - "activation_energy_pred": 98.941911807633, - "activation_energy_ref": 102.72835769370431, - "activation_energy_abs_error": 3.7864458860713057, - "enthalpy_of_reaction_pred": 2.950128700758796, - "enthalpy_of_reaction_ref": 0.5410002451390028, - "enthalpy_of_reaction_abs_error": 2.4091284556197934 - }, - "010491": { - "activation_energy_pred": 58.14681149137323, - "activation_energy_ref": 59.62059777165996, - "activation_energy_abs_error": 1.4737862802867312, - "enthalpy_of_reaction_pred": 47.20205921219895, - "enthalpy_of_reaction_ref": 49.292479517811444, - "enthalpy_of_reaction_abs_error": 2.090420305612497 - }, - "005371": { - "activation_energy_pred": 96.74620533187408, - "activation_energy_ref": 93.58511263728724, - "activation_energy_abs_error": 3.1610926945868414, - "enthalpy_of_reaction_pred": 32.203694977768464, - "enthalpy_of_reaction_ref": 31.75563309129211, - "enthalpy_of_reaction_abs_error": 0.4480618864763528 - }, - "000603": { - "activation_energy_pred": 114.61587803461589, - "activation_energy_ref": 113.29769967947504, - "activation_energy_abs_error": 1.3181783551408444, - "enthalpy_of_reaction_pred": 72.39075350077474, - "enthalpy_of_reaction_ref": 67.94829151037266, - "enthalpy_of_reaction_abs_error": 4.44246199040208 - }, - "004091": { - "activation_energy_pred": 79.83363545194152, - "activation_energy_ref": 83.36103262662073, - "activation_energy_abs_error": 3.5273971746792085, - "enthalpy_of_reaction_pred": 39.79295736065251, - "enthalpy_of_reaction_ref": 43.629047522554174, - "enthalpy_of_reaction_abs_error": 3.836090161901666 - }, - "005143": { - "activation_energy_pred": 99.91027466361993, - "activation_energy_ref": 102.56364386741188, - "activation_energy_abs_error": 2.6533692037919536, - "enthalpy_of_reaction_pred": 30.266969265852822, - "enthalpy_of_reaction_ref": 27.920690782688325, - "enthalpy_of_reaction_abs_error": 2.3462784831644967 - }, - "000431": { - "activation_energy_pred": 97.4668474572536, - "activation_energy_ref": 99.28797726370976, - "activation_energy_abs_error": 1.821129806456156, - "enthalpy_of_reaction_pred": 63.16878630258725, - "enthalpy_of_reaction_ref": 67.98702748049982, - "enthalpy_of_reaction_abs_error": 4.818241177912569 - }, - "002366": { - "activation_energy_pred": 77.86312964036188, - "activation_energy_ref": 78.63538903316658, - "activation_energy_abs_error": 0.772259392804699, - "enthalpy_of_reaction_pred": 74.72158037504414, - "enthalpy_of_reaction_ref": 76.16088815579133, - "enthalpy_of_reaction_abs_error": 1.4393077807471855 - }, - "011771": { - "activation_energy_pred": 115.88826178721501, - "activation_energy_ref": 119.28148183840676, - "activation_energy_abs_error": 3.393220051191747, - "enthalpy_of_reaction_pred": 44.40957097636419, - "enthalpy_of_reaction_ref": 45.411424426187295, - "enthalpy_of_reaction_abs_error": 1.001853449823102 - }, - "007614": { - "activation_energy_pred": 81.79288123029983, - "activation_energy_ref": 88.61064981206437, - "activation_energy_abs_error": 6.81776858176454, - "enthalpy_of_reaction_pred": 4.976934678386897, - "enthalpy_of_reaction_ref": 7.660147992341081, - "enthalpy_of_reaction_abs_error": 2.683213313954184 - }, - "005527": { - "activation_energy_pred": 81.65776083181845, - "activation_energy_ref": 82.01479757009656, - "activation_energy_abs_error": 0.35703673827811144, - "enthalpy_of_reaction_pred": 34.455701619619504, - "enthalpy_of_reaction_ref": 34.6161854385864, - "enthalpy_of_reaction_abs_error": 0.16048381896689534 - }, - "000869": { - "activation_energy_pred": 97.12904646099196, - "activation_energy_ref": 98.26972068951, - "activation_energy_abs_error": 1.1406742285180371, - "enthalpy_of_reaction_pred": 56.41276637717965, - "enthalpy_of_reaction_ref": 50.89088947567507, - "enthalpy_of_reaction_abs_error": 5.521876901504584 - }, - "001187": { - "activation_energy_pred": 52.13395375775872, - "activation_energy_ref": 57.08045382084674, - "activation_energy_abs_error": 4.946500063088024, - "enthalpy_of_reaction_pred": 38.31789301027311, - "enthalpy_of_reaction_ref": 49.93127673439449, - "enthalpy_of_reaction_abs_error": 11.613383724121377 - }, - "000055": { - "activation_energy_pred": 92.11833168298472, - "activation_energy_ref": 101.88702797400765, - "activation_energy_abs_error": 9.768696291022934, - "enthalpy_of_reaction_pred": 25.7967360818584, - "enthalpy_of_reaction_ref": 26.912550288339844, - "enthalpy_of_reaction_abs_error": 1.1158142064814456 - }, - "008238": { - "activation_energy_pred": 107.48827701329719, - "activation_energy_ref": 121.42672191793099, - "activation_energy_abs_error": 13.938444904633798, - "enthalpy_of_reaction_pred": 2.0493260440416634, - "enthalpy_of_reaction_ref": 1.6266177626675926, - "enthalpy_of_reaction_abs_error": 0.4227082813740708 - }, - "002702": { - "activation_energy_pred": 100.82233735354384, - "activation_energy_ref": 104.4056375574437, - "activation_energy_abs_error": 3.583300203899853, - "enthalpy_of_reaction_pred": 23.860010369913653, - "enthalpy_of_reaction_ref": 25.246214063896332, - "enthalpy_of_reaction_abs_error": 1.3862036939826794 - }, - "007270": { - "activation_energy_pred": 51.52591196447611, - "activation_energy_ref": 53.268717439321335, - "activation_energy_abs_error": 1.7428054748452269, - "enthalpy_of_reaction_pred": 19.907738713547587, - "enthalpy_of_reaction_ref": 20.612638217862695, - "enthalpy_of_reaction_abs_error": 0.7048995043151081 - }, - "011315": { - "activation_energy_pred": 58.42831232160097, - "activation_energy_ref": 57.074562322872225, - "activation_energy_abs_error": 1.3537499987287447, - "enthalpy_of_reaction_pred": 23.668589805369265, - "enthalpy_of_reaction_ref": 25.817703424516367, - "enthalpy_of_reaction_abs_error": 2.1491136191471014 - }, - "002530": { - "activation_energy_pred": 47.34843964391621, - "activation_energy_ref": 48.571446622838266, - "activation_energy_abs_error": 1.223006978922058, - "enthalpy_of_reaction_pred": 13.725980481802253, - "enthalpy_of_reaction_ref": 14.317066818504827, - "enthalpy_of_reaction_abs_error": 0.591086336702574 - }, - "007042": { - "activation_energy_pred": 124.64856762380805, - "activation_energy_ref": 127.36729070119327, - "activation_energy_abs_error": 2.7187230773852207, - "enthalpy_of_reaction_pred": 77.2663478802715, - "enthalpy_of_reaction_ref": 77.2053819669527, - "enthalpy_of_reaction_abs_error": 0.06096591331879608 - }, - "008836": { - "activation_energy_pred": 58.16933155778679, - "activation_energy_ref": 62.19413921877276, - "activation_energy_abs_error": 4.024807660985971, - "enthalpy_of_reaction_pred": 22.33990588670713, - "enthalpy_of_reaction_ref": 22.653384545090375, - "enthalpy_of_reaction_abs_error": 0.3134786583832465 - }, - "011127": { - "activation_energy_pred": 111.76708963271813, - "activation_energy_ref": 113.07154916386935, - "activation_energy_abs_error": 1.304459531151224, - "enthalpy_of_reaction_pred": 41.48196234201896, - "enthalpy_of_reaction_ref": 37.25857075932436, - "enthalpy_of_reaction_abs_error": 4.223391582694603 - }, - "006190": { - "activation_energy_pred": 96.41966436881921, - "activation_energy_ref": 100.04978735430632, - "activation_energy_abs_error": 3.6301229854871053, - "enthalpy_of_reaction_pred": 76.23042482504388, - "enthalpy_of_reaction_ref": 76.91180750608328, - "enthalpy_of_reaction_abs_error": 0.6813826810393948 - }, - "005715": { - "activation_energy_pred": 57.02080817046226, - "activation_energy_ref": 58.67618927068543, - "activation_energy_abs_error": 1.6553811002231669, - "enthalpy_of_reaction_pred": 46.976858548034215, - "enthalpy_of_reaction_ref": 46.63076979256584, - "enthalpy_of_reaction_abs_error": 0.34608875546837226 - }, - "000267": { - "activation_energy_pred": 65.64599360860302, - "activation_energy_ref": 66.14501402396127, - "activation_energy_abs_error": 0.4990204153582454, - "enthalpy_of_reaction_pred": 63.08996607013978, - "enthalpy_of_reaction_ref": 63.192667021328816, - "enthalpy_of_reaction_abs_error": 0.10270095118903555 - }, - "005349": { - "activation_energy_pred": 59.23903471266385, - "activation_energy_ref": 60.12426107903593, - "activation_energy_abs_error": 0.8852263663720805, - "enthalpy_of_reaction_pred": 5.100795043690596, - "enthalpy_of_reaction_ref": 5.7074015197576955, - "enthalpy_of_reaction_abs_error": 0.6066064760670997 - }, - "009584": { - "activation_energy_pred": 60.64653886377346, - "activation_energy_ref": 63.38432867627125, - "activation_energy_abs_error": 2.7377898124977946, - "enthalpy_of_reaction_pred": 34.635862150928006, - "enthalpy_of_reaction_ref": 27.033050865487894, - "enthalpy_of_reaction_abs_error": 7.6028112854401115 - }, - "008456": { - "activation_energy_pred": 60.286217801098246, - "activation_energy_ref": 63.09582411526935, - "activation_energy_abs_error": 2.8096063141711056, - "enthalpy_of_reaction_pred": 2.815008302248316, - "enthalpy_of_reaction_ref": 3.294444384810049, - "enthalpy_of_reaction_abs_error": 0.4794360825617332 - }, - "002950": { - "activation_energy_pred": 76.15160459256731, - "activation_energy_ref": 81.32102958436008, - "activation_energy_abs_error": 5.169424991792766, - "enthalpy_of_reaction_pred": 10.663251448917435, - "enthalpy_of_reaction_ref": -0.16534692057757638, - "enthalpy_of_reaction_abs_error": 10.828598369495012 - }, - "003882": { - "activation_energy_pred": 89.65238441020483, - "activation_energy_ref": 91.72638803930022, - "activation_energy_abs_error": 2.0740036290953867, - "enthalpy_of_reaction_pred": 37.20314972259803, - "enthalpy_of_reaction_ref": 39.219829899666365, - "enthalpy_of_reaction_abs_error": 2.016680177068338 - }, - "008664": { - "activation_energy_pred": 108.92956126402714, - "activation_energy_ref": 111.1758647612005, - "activation_energy_abs_error": 2.2463034971733578, - "enthalpy_of_reaction_pred": 39.45515636439086, - "enthalpy_of_reaction_ref": 39.22896053866134, - "enthalpy_of_reaction_abs_error": 0.22619582572951913 - }, - "011749": { - "activation_energy_pred": 91.97195125126746, - "activation_energy_ref": 95.40026831289288, - "activation_energy_abs_error": 3.428317061625421, - "enthalpy_of_reaction_pred": 26.100756978499703, - "enthalpy_of_reaction_ref": 30.020065192482434, - "enthalpy_of_reaction_abs_error": 3.919308213982731 - }, - "000409": { - "activation_energy_pred": 35.88572583714267, - "activation_energy_ref": 36.59071194852004, - "activation_energy_abs_error": 0.7049861113773659, - "enthalpy_of_reaction_pred": 21.517923462437466, - "enthalpy_of_reaction_ref": 19.025236281828256, - "enthalpy_of_reaction_abs_error": 2.4926871806092095 - }, - "004895": { - "activation_energy_pred": 87.14139700459782, - "activation_energy_ref": 88.28451426228276, - "activation_energy_abs_error": 1.1431172576849349, - "enthalpy_of_reaction_pred": 64.32856972311856, - "enthalpy_of_reaction_ref": 67.11366691734293, - "enthalpy_of_reaction_abs_error": 2.785097194224363 - }, - "005947": { - "activation_energy_pred": 77.2663478803006, - "activation_energy_ref": 77.41657573202974, - "activation_energy_abs_error": 0.15022785172914155, - "enthalpy_of_reaction_pred": 60.93929972720798, - "enthalpy_of_reaction_ref": 48.75684818078298, - "enthalpy_of_reaction_abs_error": 12.182451546425 - }, - "008200": { - "activation_energy_pred": 65.51087321006344, - "activation_energy_ref": 68.50479268221534, - "activation_energy_abs_error": 2.9939194721519016, - "enthalpy_of_reaction_pred": -2.1168862433114555, - "enthalpy_of_reaction_ref": -2.402717435732484, - "enthalpy_of_reaction_abs_error": 0.2858311924210284 - }, - "007248": { - "activation_energy_pred": 113.36601434840122, - "activation_energy_ref": 115.0824500748422, - "activation_energy_abs_error": 1.7164357264409773, - "enthalpy_of_reaction_pred": 2.1844464425521437, - "enthalpy_of_reaction_ref": 1.7597250674152747, - "enthalpy_of_reaction_abs_error": 0.42472137513686903 - }, - "001983": { - "activation_energy_pred": 47.73128077303409, - "activation_energy_ref": 50.057796131208306, - "activation_energy_abs_error": 2.3265153581742197, - "enthalpy_of_reaction_pred": 15.921686957561178, - "enthalpy_of_reaction_ref": 17.92722382111242, - "enthalpy_of_reaction_abs_error": 2.0055368635512423 - }, - "000851": { - "activation_energy_pred": 127.86893712161691, - "activation_energy_ref": 137.70530860693543, - "activation_energy_abs_error": 9.836371485318523, - "enthalpy_of_reaction_pred": 0.8557625238900073, - "enthalpy_of_reaction_ref": 1.108616742916638, - "enthalpy_of_reaction_abs_error": 0.25285421902663074 - }, - "008032": { - "activation_energy_pred": 77.64918900938937, - "activation_energy_ref": 89.23538447907777, - "activation_energy_abs_error": 11.586195469688391, - "enthalpy_of_reaction_pred": 30.46964986360399, - "enthalpy_of_reaction_ref": 31.29795367657789, - "enthalpy_of_reaction_abs_error": 0.8283038129738998 - }, - "007846": { - "activation_energy_pred": 100.97997781846789, - "activation_energy_ref": 104.68739645462483, - "activation_energy_abs_error": 3.7074186361569446, - "enthalpy_of_reaction_pred": 67.62775945334579, - "enthalpy_of_reaction_ref": 67.03090971594793, - "enthalpy_of_reaction_abs_error": 0.5968497373978607 - }, - "006994": { - "activation_energy_pred": 87.33281756917131, - "activation_energy_ref": 87.56615079252515, - "activation_energy_abs_error": 0.23333322335383855, - "enthalpy_of_reaction_pred": 32.22621504421113, - "enthalpy_of_reaction_ref": 35.34082494411268, - "enthalpy_of_reaction_abs_error": 3.114609899901552 - }, - "011923": { - "activation_energy_pred": 124.063045896939, - "activation_energy_ref": 129.80046844971366, - "activation_energy_abs_error": 5.73742255277466, - "enthalpy_of_reaction_pred": 107.94993837483344, - "enthalpy_of_reaction_ref": 105.01861188159091, - "enthalpy_of_reaction_abs_error": 2.9313264932425227 - }, - "002508": { - "activation_energy_pred": 75.9151438951958, - "activation_energy_ref": 79.25086674356135, - "activation_energy_abs_error": 3.335722848365549, - "enthalpy_of_reaction_pred": 55.692124251800124, - "enthalpy_of_reaction_ref": 53.63809115125332, - "enthalpy_of_reaction_abs_error": 2.0540331005468033 - }, - "009326": { - "activation_energy_pred": 85.21593132585986, - "activation_energy_ref": 88.11035315570189, - "activation_energy_abs_error": 2.894421829842031, - "enthalpy_of_reaction_pred": 75.89262382878223, - "enthalpy_of_reaction_ref": 72.21275362162851, - "enthalpy_of_reaction_abs_error": 3.6798702071537264 - }, - "001977": { - "activation_energy_pred": 100.3606759919785, - "activation_energy_ref": 102.5913794086955, - "activation_energy_abs_error": 2.230703416717006, - "enthalpy_of_reaction_pred": 58.9012337163731, - "enthalpy_of_reaction_ref": 60.82166956088622, - "enthalpy_of_reaction_abs_error": 1.920435844513122 - }, - "004439": { - "activation_energy_pred": 88.15479999341187, - "activation_energy_ref": 88.67821977875428, - "activation_energy_abs_error": 0.5234197853424121, - "enthalpy_of_reaction_pred": 17.013910178822698, - "enthalpy_of_reaction_ref": 17.78695374695235, - "enthalpy_of_reaction_abs_error": 0.7730435681296512 - }, - "000099": { - "activation_energy_pred": 98.64915094419848, - "activation_energy_ref": 106.33183899975847, - "activation_energy_abs_error": 7.682688055559993, - "enthalpy_of_reaction_pred": 3.670770826138323, - "enthalpy_of_reaction_ref": 4.1983163399854675, - "enthalpy_of_reaction_abs_error": 0.5275455138471443 - }, - "001379": { - "activation_energy_pred": 110.48344584688311, - "activation_energy_ref": 114.04711106180912, - "activation_energy_abs_error": 3.5636652149260044, - "enthalpy_of_reaction_pred": 60.64653886377346, - "enthalpy_of_reaction_ref": 59.15019685777952, - "enthalpy_of_reaction_abs_error": 1.496342005993938 - }, - "010805": { - "activation_energy_pred": 85.40735189040424, - "activation_energy_ref": 87.00290590213262, - "activation_energy_abs_error": 1.5955540117283817, - "enthalpy_of_reaction_pred": 0.9345827563374769, - "enthalpy_of_reaction_ref": 1.2058234162104782, - "enthalpy_of_reaction_abs_error": 0.2712406598730013 - }, - "006960": { - "activation_energy_pred": 95.46256154603907, - "activation_energy_ref": 111.50402258566464, - "activation_energy_abs_error": 16.041461039625574, - "enthalpy_of_reaction_pred": 86.36445471315528, - "enthalpy_of_reaction_ref": 72.45788861988694, - "enthalpy_of_reaction_abs_error": 13.906566093268339 - }, - "009114": { - "activation_energy_pred": 59.002574015263235, - "activation_energy_ref": 61.43871811564895, - "activation_energy_abs_error": 2.436144100385718, - "enthalpy_of_reaction_pred": 29.23104621062521, - "enthalpy_of_reaction_ref": 30.17579835446668, - "enthalpy_of_reaction_abs_error": 0.9447521438414697 - }, - "010039": { - "activation_energy_pred": 89.06686268333578, - "activation_energy_ref": 94.35111216918449, - "activation_energy_abs_error": 5.284249485848704, - "enthalpy_of_reaction_pred": 24.974753657588735, - "enthalpy_of_reaction_ref": 22.255034140893258, - "enthalpy_of_reaction_abs_error": 2.719719516695477 - }, - "009928": { - "activation_energy_pred": 120.23463460587664, - "activation_energy_ref": 121.73488622449804, - "activation_energy_abs_error": 1.5002516186214052, - "enthalpy_of_reaction_pred": 37.38331025393563, - "enthalpy_of_reaction_ref": 39.80838739176397, - "enthalpy_of_reaction_abs_error": 2.425077137828339 - }, - "009570": { - "activation_energy_pred": 93.64969619939802, - "activation_energy_ref": 94.50910323578864, - "activation_energy_abs_error": 0.8594070363906212, - "enthalpy_of_reaction_pred": 15.662706193717895, - "enthalpy_of_reaction_ref": 17.47964285319904, - "enthalpy_of_reaction_abs_error": 1.8169366594811436 - }, - "002198": { - "activation_energy_pred": 90.87972802997683, - "activation_energy_ref": 92.22981032024836, - "activation_energy_abs_error": 1.35008229027153, - "enthalpy_of_reaction_pred": 30.514689996431116, - "enthalpy_of_reaction_ref": 31.022858239564812, - "enthalpy_of_reaction_abs_error": 0.5081682431336958 - }, - "006538": { - "activation_energy_pred": 121.54079845812521, - "activation_energy_ref": 123.33996503902017, - "activation_energy_abs_error": 1.799166580894962, - "enthalpy_of_reaction_pred": 91.92691111841123, - "enthalpy_of_reaction_ref": 86.67173145146808, - "enthalpy_of_reaction_abs_error": 5.25517966694315 - }, - "003876": { - "activation_energy_pred": 75.14946163698914, - "activation_energy_ref": 77.56652382170432, - "activation_energy_abs_error": 2.417062184715178, - "enthalpy_of_reaction_pred": 40.35595902110799, - "enthalpy_of_reaction_ref": 41.02413279924076, - "enthalpy_of_reaction_abs_error": 0.6681737781327683 - }, - "009742": { - "activation_energy_pred": 82.98644475045148, - "activation_energy_ref": 84.76070274840458, - "activation_energy_abs_error": 1.7742579979531001, - "enthalpy_of_reaction_pred": -3.2766696638427675, - "enthalpy_of_reaction_ref": -4.0279876218992285, - "enthalpy_of_reaction_abs_error": 0.7513179580564611 - }, - "008690": { - "activation_energy_pred": 84.24756846987293, - "activation_energy_ref": 84.98857734625926, - "activation_energy_abs_error": 0.7410088763863314, - "enthalpy_of_reaction_pred": 78.03203013850725, - "enthalpy_of_reaction_ref": 75.76759673282504, - "enthalpy_of_reaction_abs_error": 2.2644334056822117 - }, - "003278": { - "activation_energy_pred": 67.52641915448476, - "activation_energy_ref": 69.11542187805753, - "activation_energy_abs_error": 1.5890027235727757, - "enthalpy_of_reaction_pred": 53.39507747715106, - "enthalpy_of_reaction_ref": 50.15917680913117, - "enthalpy_of_reaction_abs_error": 3.2359006680198945 - }, - "004861": { - "activation_energy_pred": 77.19878768103081, - "activation_energy_ref": 78.75612837765948, - "activation_energy_abs_error": 1.5573406966286711, - "enthalpy_of_reaction_pred": 23.555989473272348, - "enthalpy_of_reaction_ref": 23.800023466174025, - "enthalpy_of_reaction_abs_error": 0.24403399290167727 - }, - "007879": { - "activation_energy_pred": 120.39227507080068, - "activation_energy_ref": 121.20927445639973, - "activation_energy_abs_error": 0.816999385599047, - "enthalpy_of_reaction_pred": 23.477169240795774, - "enthalpy_of_reaction_ref": 23.58469905736274, - "enthalpy_of_reaction_abs_error": 0.10752981656696647 - }, - "002537": { - "activation_energy_pred": 64.27226955705555, - "activation_energy_ref": 65.3392723732104, - "activation_energy_abs_error": 1.0670028161548544, - "enthalpy_of_reaction_pred": 30.89753112551989, - "enthalpy_of_reaction_ref": 32.920450396457454, - "enthalpy_of_reaction_abs_error": 2.022919270937564 - }, - "008831": { - "activation_energy_pred": 108.0963188065798, - "activation_energy_ref": 111.13005537900608, - "activation_energy_abs_error": 3.033736572426278, - "enthalpy_of_reaction_pred": 39.297515899466816, - "enthalpy_of_reaction_ref": 41.713856235612184, - "enthalpy_of_reaction_abs_error": 2.4163403361453675 - }, - "007045": { - "activation_energy_pred": 77.28886794668506, - "activation_energy_ref": 76.97270798854879, - "activation_energy_abs_error": 0.31615995813626796, - "enthalpy_of_reaction_pred": 18.64661499412614, - "enthalpy_of_reaction_ref": 14.012616677588085, - "enthalpy_of_reaction_abs_error": 4.6339983165380545 - }, - "006197": { - "activation_energy_pred": 70.71300855261507, - "activation_energy_ref": 73.50307677028468, - "activation_energy_abs_error": 2.7900682176696137, - "enthalpy_of_reaction_pred": 0.3603210626752116, - "enthalpy_of_reaction_ref": 2.28425444450113, - "enthalpy_of_reaction_abs_error": 1.9239333818259183 - }, - "011120": { - "activation_energy_pred": 53.78917863947572, - "activation_energy_ref": 55.87959337688517, - "activation_energy_abs_error": 2.0904147374094464, - "enthalpy_of_reaction_pred": 34.421921519970056, - "enthalpy_of_reaction_ref": 36.80873194965534, - "enthalpy_of_reaction_abs_error": 2.3868104296852835 - }, - "005712": { - "activation_energy_pred": 54.88140186073724, - "activation_energy_ref": 54.10064631441492, - "activation_energy_abs_error": 0.7807555463223252, - "enthalpy_of_reaction_pred": -23.71362993819639, - "enthalpy_of_reaction_ref": -27.845485218218528, - "enthalpy_of_reaction_abs_error": 4.131855280022137 - }, - "000260": { - "activation_energy_pred": 85.05829086093581, - "activation_energy_ref": 89.91408828474232, - "activation_energy_abs_error": 4.855797423806507, - "enthalpy_of_reaction_pred": -16.586028916877694, - "enthalpy_of_reaction_ref": -15.234670249308692, - "enthalpy_of_reaction_abs_error": 1.3513586675690021 - }, - "005520": { - "activation_energy_pred": 82.55856348850648, - "activation_energy_ref": 82.90270122961374, - "activation_energy_abs_error": 0.3441377411072608, - "enthalpy_of_reaction_pred": 54.633681130129844, - "enthalpy_of_reaction_ref": 50.17736454308033, - "enthalpy_of_reaction_abs_error": 4.456316587049514 - }, - "001180": { - "activation_energy_pred": 116.03464221893228, - "activation_energy_ref": 115.9707136109646, - "activation_energy_abs_error": 0.06392860796768218, - "enthalpy_of_reaction_pred": 21.866984491905896, - "enthalpy_of_reaction_ref": 22.429427237744676, - "enthalpy_of_reaction_abs_error": 0.56244274583878 - }, - "000052": { - "activation_energy_pred": 61.44600122162956, - "activation_energy_ref": 62.84131431404967, - "activation_energy_abs_error": 1.3953130924201105, - "enthalpy_of_reaction_pred": 13.43321961836773, - "enthalpy_of_reaction_ref": 14.701726535276975, - "enthalpy_of_reaction_abs_error": 1.2685069169092458 - }, - "002705": { - "activation_energy_pred": 84.16874823742546, - "activation_energy_ref": 86.87418739849818, - "activation_energy_abs_error": 2.705439161072718, - "enthalpy_of_reaction_pred": 78.93283279522439, - "enthalpy_of_reaction_ref": 80.34229769691592, - "enthalpy_of_reaction_abs_error": 1.4094649016915355 - }, - "007277": { - "activation_energy_pred": 62.58326457574731, - "activation_energy_ref": 58.84677162813023, - "activation_energy_abs_error": 3.73649294761708, - "enthalpy_of_reaction_pred": 75.39718236759654, - "enthalpy_of_reaction_ref": 42.85453839771799, - "enthalpy_of_reaction_abs_error": 32.542643969878554 - }, - "011312": { - "activation_energy_pred": 134.57991691419738, - "activation_energy_ref": 139.46118886119802, - "activation_energy_abs_error": 4.881271947000641, - "enthalpy_of_reaction_pred": 88.41378075722605, - "enthalpy_of_reaction_ref": 87.55414001067402, - "enthalpy_of_reaction_abs_error": 0.8596407465520315 - }, - "004096": { - "activation_energy_pred": 76.7709064190858, - "activation_energy_ref": 82.78023698713514, - "activation_energy_abs_error": 6.009330568049336, - "enthalpy_of_reaction_pred": 53.473897709627636, - "enthalpy_of_reaction_ref": 56.517323576437775, - "enthalpy_of_reaction_abs_error": 3.0434258668101393 - }, - "005144": { - "activation_energy_pred": 92.64755324381986, - "activation_energy_ref": 99.85747484659078, - "activation_energy_abs_error": 7.209921602770919, - "enthalpy_of_reaction_pred": 90.66578739901888, - "enthalpy_of_reaction_ref": 96.06583583567408, - "enthalpy_of_reaction_abs_error": 5.400048436655197 - }, - "000436": { - "activation_energy_pred": 52.62939521894441, - "activation_energy_ref": 53.6872245137929, - "activation_energy_abs_error": 1.0578292948484886, - "enthalpy_of_reaction_pred": 29.366166609106585, - "enthalpy_of_reaction_ref": 31.098985301650828, - "enthalpy_of_reaction_abs_error": 1.7328186925442424 - }, - "005978": { - "activation_energy_pred": 94.74191942068865, - "activation_energy_ref": 98.61623774620239, - "activation_energy_abs_error": 3.874318325513741, - "enthalpy_of_reaction_pred": 45.5130542308616, - "enthalpy_of_reaction_ref": 45.71190738960286, - "enthalpy_of_reaction_abs_error": 0.19885315874125808 - }, - "009789": { - "activation_energy_pred": 62.74090504064225, - "activation_energy_ref": 66.02350918069715, - "activation_energy_abs_error": 3.2826041400549, - "enthalpy_of_reaction_pred": 59.72321614061366, - "enthalpy_of_reaction_ref": 61.48353848018451, - "enthalpy_of_reaction_abs_error": 1.7603223395708483 - }, - "002361": { - "activation_energy_pred": 54.92644199359347, - "activation_energy_ref": 57.057046651578275, - "activation_energy_abs_error": 2.1306046579848044, - "enthalpy_of_reaction_pred": 54.88140186073724, - "enthalpy_of_reaction_ref": 55.79686955892248, - "enthalpy_of_reaction_abs_error": 0.915467698185239 - }, - "011776": { - "activation_energy_pred": 88.21110015944578, - "activation_energy_ref": 90.3613201691769, - "activation_energy_abs_error": 2.150220009731129, - "enthalpy_of_reaction_pred": 36.34738719870802, - "enthalpy_of_reaction_ref": 37.44448310989537, - "enthalpy_of_reaction_abs_error": 1.0970959111873526 - }, - "007613": { - "activation_energy_pred": 56.34520617790986, - "activation_energy_ref": 52.6472244860488, - "activation_energy_abs_error": 3.6979816918610595, - "enthalpy_of_reaction_pred": -20.087899244885193, - "enthalpy_of_reaction_ref": -18.205511022213614, - "enthalpy_of_reaction_abs_error": 1.8823882226715796 - }, - "002153": { - "activation_energy_pred": 96.67864513263339, - "activation_energy_ref": 101.46534582713502, - "activation_energy_abs_error": 4.786700694501633, - "enthalpy_of_reaction_pred": 23.060548012086656, - "enthalpy_of_reaction_ref": 24.045245500048622, - "enthalpy_of_reaction_abs_error": 0.9846974879619665 - }, - "008469": { - "activation_energy_pred": 85.32853165792767, - "activation_energy_ref": 86.83050684205955, - "activation_energy_abs_error": 1.5019751841318794, - "enthalpy_of_reaction_pred": 72.44705366680864, - "enthalpy_of_reaction_ref": 71.6620875345834, - "enthalpy_of_reaction_abs_error": 0.7849661322252359 - }, - "003081": { - "activation_energy_pred": 81.68028089820291, - "activation_energy_ref": 82.6777656977938, - "activation_energy_abs_error": 0.9974847995908931, - "enthalpy_of_reaction_pred": 75.14946163698914, - "enthalpy_of_reaction_ref": 65.46422174136387, - "enthalpy_of_reaction_abs_error": 9.685239895625273 - }, - "011544": { - "activation_energy_pred": 68.30336144589819, - "activation_energy_ref": 68.23345891333884, - "activation_energy_abs_error": 0.06990253255935386, - "enthalpy_of_reaction_pred": 63.596667564532254, - "enthalpy_of_reaction_ref": 63.09676795225823, - "enthalpy_of_reaction_abs_error": 0.4998996122740209 - }, - "010496": { - "activation_energy_pred": 44.634771640528925, - "activation_energy_ref": 44.78636728200945, - "activation_energy_abs_error": 0.15159564148052596, - "enthalpy_of_reaction_pred": 2.6798879037378356, - "enthalpy_of_reaction_ref": 2.939506151189562, - "enthalpy_of_reaction_abs_error": 0.25961824745172635 - }, - "007421": { - "activation_energy_pred": 69.81220589589793, - "activation_energy_ref": 70.54345423483755, - "activation_energy_abs_error": 0.731248338939622, - "enthalpy_of_reaction_pred": 65.2293723798357, - "enthalpy_of_reaction_ref": 65.1605126891227, - "enthalpy_of_reaction_abs_error": 0.06885969071299769 - }, - "005376": { - "activation_energy_pred": 56.28890601187595, - "activation_energy_ref": 58.65527161961654, - "activation_energy_abs_error": 2.3663656077405903, - "enthalpy_of_reaction_pred": 49.79186685028253, - "enthalpy_of_reaction_ref": 52.0302890711755, - "enthalpy_of_reaction_abs_error": 2.2384222208929714 - }, - "000604": { - "activation_energy_pred": 88.61646135497722, - "activation_energy_ref": 88.91849584589363, - "activation_energy_abs_error": 0.3020344909164123, - "enthalpy_of_reaction_pred": 79.01165302770096, - "enthalpy_of_reaction_ref": 76.68191270434181, - "enthalpy_of_reaction_abs_error": 2.3297403233591467 - }, - "004062": { - "activation_energy_pred": 69.02400357127772, - "activation_energy_ref": 70.00524226520793, - "activation_energy_abs_error": 0.9812386939302087, - "enthalpy_of_reaction_pred": 33.82513975989423, - "enthalpy_of_reaction_ref": 29.096190432232106, - "enthalpy_of_reaction_abs_error": 4.7289493276621215 - }, - "001510": { - "activation_energy_pred": 69.59826526493998, - "activation_energy_ref": 74.21379460205208, - "activation_energy_abs_error": 4.615529337112093, - "enthalpy_of_reaction_pred": 62.943585638393415, - "enthalpy_of_reaction_ref": 64.12110007298179, - "enthalpy_of_reaction_abs_error": 1.1775144345883746 - }, - "002395": { - "activation_energy_pred": 57.22348876824253, - "activation_energy_ref": 61.1056022135017, - "activation_energy_abs_error": 3.882113445259165, - "enthalpy_of_reaction_pred": -13.64716024932568, - "enthalpy_of_reaction_ref": -16.750557129475055, - "enthalpy_of_reaction_abs_error": 3.1033968801493756 - }, - "003247": { - "activation_energy_pred": 129.0962807413889, - "activation_energy_ref": 134.26454527064925, - "activation_energy_abs_error": 5.168264529260341, - "enthalpy_of_reaction_pred": 27.64338152811979, - "enthalpy_of_reaction_ref": 27.145781369588803, - "enthalpy_of_reaction_abs_error": 0.49760015853098594 - }, - "011782": { - "activation_energy_pred": 104.87594930880005, - "activation_energy_ref": 108.59052042613621, - "activation_energy_abs_error": 3.7145711173361633, - "enthalpy_of_reaction_pred": 70.28512729069917, - "enthalpy_of_reaction_ref": 64.40860036789672, - "enthalpy_of_reaction_abs_error": 5.876526922802441 - }, - "006735": { - "activation_energy_pred": 110.41588564761332, - "activation_energy_ref": 117.40954722513561, - "activation_energy_abs_error": 6.993661577522289, - "enthalpy_of_reaction_pred": 41.932363670377526, - "enthalpy_of_reaction_ref": 42.91777817267575, - "enthalpy_of_reaction_abs_error": 0.9854145022982266 - }, - "010650": { - "activation_energy_pred": 93.30063516992959, - "activation_energy_ref": 92.80366884276737, - "activation_energy_abs_error": 0.49696632716222666, - "enthalpy_of_reaction_pred": 35.333984209923074, - "enthalpy_of_reaction_ref": 29.789578461030032, - "enthalpy_of_reaction_abs_error": 5.544405748893041 - }, - "003075": { - "activation_energy_pred": 82.62612368777627, - "activation_energy_ref": 85.1135827509861, - "activation_energy_abs_error": 2.487459063209826, - "enthalpy_of_reaction_pred": 11.079872677684762, - "enthalpy_of_reaction_ref": 8.53126558571239, - "enthalpy_of_reaction_abs_error": 2.5486070919723716 - }, - "006507": { - "activation_energy_pred": 102.91670353041263, - "activation_energy_ref": 125.09118214508635, - "activation_energy_abs_error": 22.174478614673717, - "enthalpy_of_reaction_pred": 19.772618315037107, - "enthalpy_of_reaction_ref": 18.596262537903385, - "enthalpy_of_reaction_abs_error": 1.1763557771337219 - }, - "010462": { - "activation_energy_pred": 90.48562686765217, - "activation_energy_ref": 93.33394695946481, - "activation_energy_abs_error": 2.8483200918126386, - "enthalpy_of_reaction_pred": -4.886854412732646, - "enthalpy_of_reaction_ref": -6.389340638619615, - "enthalpy_of_reaction_abs_error": 1.502486225886969 - }, - "003849": { - "activation_energy_pred": 57.1784486353863, - "activation_energy_ref": 61.77210899241618, - "activation_energy_abs_error": 4.593660357029876, - "enthalpy_of_reaction_pred": 20.53830057324376, - "enthalpy_of_reaction_ref": 21.310155070590554, - "enthalpy_of_reaction_abs_error": 0.7718544973467942 - }, - "004250": { - "activation_energy_pred": 63.05618597051944, - "activation_energy_ref": 66.15479557856452, - "activation_energy_abs_error": 3.0986096080450807, - "enthalpy_of_reaction_pred": 59.058874181326246, - "enthalpy_of_reaction_ref": 55.89074817317305, - "enthalpy_of_reaction_abs_error": 3.1681260081531946 - }, - "005382": { - "activation_energy_pred": 75.46474256686633, - "activation_energy_ref": 78.59381628103438, - "activation_energy_abs_error": 3.129073714168044, - "enthalpy_of_reaction_pred": 19.547417650872376, - "enthalpy_of_reaction_ref": 20.99041158313048, - "enthalpy_of_reaction_abs_error": 1.442993932258105 - }, - "001722": { - "activation_energy_pred": 106.70007468867698, - "activation_energy_ref": 110.05373441395932, - "activation_energy_abs_error": 3.3536597252823412, - "enthalpy_of_reaction_pred": 37.22566978901159, - "enthalpy_of_reaction_ref": 38.85832063804264, - "enthalpy_of_reaction_abs_error": 1.6326508490310516 - }, - "003411": { - "activation_energy_pred": 83.84220727434149, - "activation_energy_ref": 87.01387332406011, - "activation_energy_abs_error": 3.171666049718624, - "enthalpy_of_reaction_pred": 78.84275252954103, - "enthalpy_of_reaction_ref": 81.9042408214882, - "enthalpy_of_reaction_abs_error": 3.061488291947171 - }, - "010006": { - "activation_energy_pred": 87.400377768412, - "activation_energy_ref": 87.81650616746629, - "activation_energy_abs_error": 0.416128399054287, - "enthalpy_of_reaction_pred": 27.159200100169983, - "enthalpy_of_reaction_ref": 26.226395247183973, - "enthalpy_of_reaction_abs_error": 0.9328048529860098 - }, - "006163": { - "activation_energy_pred": 134.27589601755608, - "activation_energy_ref": 138.3118782558886, - "activation_energy_abs_error": 4.035982238332508, - "enthalpy_of_reaction_pred": 88.94300231803209, - "enthalpy_of_reaction_ref": 87.87170114580658, - "enthalpy_of_reaction_abs_error": 1.0713011722255033 - }, - "009917": { - "activation_energy_pred": 87.49045803409535, - "activation_energy_ref": 88.03724736339063, - "activation_energy_abs_error": 0.5467893292952795, - "enthalpy_of_reaction_pred": 71.56877107653418, - "enthalpy_of_reaction_ref": 64.86597738577984, - "enthalpy_of_reaction_abs_error": 6.7027936907543335 - }, - "004634": { - "activation_energy_pred": 73.0325753937068, - "activation_energy_ref": 74.51893205408123, - "activation_energy_abs_error": 1.4863566603744403, - "enthalpy_of_reaction_pred": 69.82346592913382, - "enthalpy_of_reaction_ref": 70.88484297055402, - "enthalpy_of_reaction_abs_error": 1.0613770414202008 - }, - "001346": { - "activation_energy_pred": 124.0630458969681, - "activation_energy_ref": 125.96098052538582, - "activation_energy_abs_error": 1.8979346284177154, - "enthalpy_of_reaction_pred": 65.84867420632509, - "enthalpy_of_reaction_ref": 60.85686160862679, - "enthalpy_of_reaction_abs_error": 4.991812597698299 - }, - "000294": { - "activation_energy_pred": 104.8421692091506, - "activation_energy_ref": 108.06984301580815, - "activation_energy_abs_error": 3.227673806657549, - "enthalpy_of_reaction_pred": 37.664811084163375, - "enthalpy_of_reaction_ref": 39.49668186111376, - "enthalpy_of_reaction_abs_error": 1.8318707769503817 - }, - "001948": { - "activation_energy_pred": 60.20739756862167, - "activation_energy_ref": 62.91274992719991, - "activation_energy_abs_error": 2.7053523585782386, - "enthalpy_of_reaction_pred": 11.699174504174152, - "enthalpy_of_reaction_ref": 12.172244283778127, - "enthalpy_of_reaction_abs_error": 0.4730697796039749 - }, - "004406": { - "activation_energy_pred": 102.62394266700721, - "activation_energy_ref": 102.18817885848694, - "activation_energy_abs_error": 0.43576380852027796, - "enthalpy_of_reaction_pred": 28.150083022541367, - "enthalpy_of_reaction_ref": 27.596050525200553, - "enthalpy_of_reaction_abs_error": 0.5540324973408133 - }, - "001174": { - "activation_energy_pred": 108.7719207991322, - "activation_energy_ref": 111.53025216696551, - "activation_energy_abs_error": 2.758331367833307, - "enthalpy_of_reaction_pred": 58.79989341751207, - "enthalpy_of_reaction_ref": 61.722081993706524, - "enthalpy_of_reaction_abs_error": 2.9221885761944577 - }, - "003623": { - "activation_energy_pred": 80.88081854037591, - "activation_energy_ref": 80.46906169687281, - "activation_energy_abs_error": 0.41175684350309893, - "enthalpy_of_reaction_pred": 57.809010495082475, - "enthalpy_of_reaction_ref": 51.17715608695289, - "enthalpy_of_reaction_abs_error": 6.631854408129584 - }, - "009319": { - "activation_energy_pred": 65.3532327451394, - "activation_energy_ref": 67.86347770944121, - "activation_energy_abs_error": 2.510244964301819, - "enthalpy_of_reaction_pred": -18.511494595644763, - "enthalpy_of_reaction_ref": -18.389840166462818, - "enthalpy_of_reaction_abs_error": 0.12165442918194458 - }, - "007283": { - "activation_energy_pred": 64.33982975635445, - "activation_energy_ref": 64.80065572270541, - "activation_energy_abs_error": 0.46082596635096706, - "enthalpy_of_reaction_pred": 44.612251574144466, - "enthalpy_of_reaction_ref": 31.14783879488823, - "enthalpy_of_reaction_abs_error": 13.464412779256236 - }, - "010234": { - "activation_energy_pred": 89.20198308184627, - "activation_energy_ref": 90.59077163547045, - "activation_energy_abs_error": 1.388788553624181, - "enthalpy_of_reaction_pred": 10.269150286650984, - "enthalpy_of_reaction_ref": 7.9764979714818764, - "enthalpy_of_reaction_abs_error": 2.292652315169107 - }, - "006351": { - "activation_energy_pred": 51.54843203088967, - "activation_energy_ref": 53.83774018578697, - "activation_energy_abs_error": 2.2893081548972987, - "enthalpy_of_reaction_pred": 18.151173532940447, - "enthalpy_of_reaction_ref": 19.122637608554214, - "enthalpy_of_reaction_abs_error": 0.9714640756137669 - }, - "009599": { - "activation_energy_pred": 63.97950869365013, - "activation_energy_ref": 64.88424970800406, - "activation_energy_abs_error": 0.904741014353931, - "enthalpy_of_reaction_pred": -29.951688335975632, - "enthalpy_of_reaction_ref": -29.080848077166593, - "enthalpy_of_reaction_abs_error": 0.8708402588090394 - }, - "002171": { - "activation_energy_pred": 84.40520893479697, - "activation_energy_ref": 85.63713886094047, - "activation_energy_abs_error": 1.2319299261434935, - "enthalpy_of_reaction_pred": -0.6868620257591829, - "enthalpy_of_reaction_ref": -1.430062851839466, - "enthalpy_of_reaction_abs_error": 0.7432008260802832 - }, - "007403": { - "activation_energy_pred": 84.81057013032841, - "activation_energy_ref": 82.25603887229227, - "activation_energy_abs_error": 2.5545312580361497, - "enthalpy_of_reaction_pred": 43.03584692487493, - "enthalpy_of_reaction_ref": 44.6427694625163, - "enthalpy_of_reaction_abs_error": 1.606922537641367 - }, - "011566": { - "activation_energy_pred": 83.88724740719772, - "activation_energy_ref": 85.08084639869048, - "activation_energy_abs_error": 1.1935989914927632, - "enthalpy_of_reaction_pred": 25.380114853120176, - "enthalpy_of_reaction_ref": 25.33965894355788, - "enthalpy_of_reaction_abs_error": 0.040455909562297165 - }, - "005354": { - "activation_energy_pred": 83.30172568029957, - "activation_energy_ref": 84.0961832292378, - "activation_energy_abs_error": 0.794457548938226, - "enthalpy_of_reaction_pred": 33.50985883001704, - "enthalpy_of_reaction_ref": 32.527112286828924, - "enthalpy_of_reaction_abs_error": 0.9827465431881137 - }, - "004286": { - "activation_energy_pred": 93.6609562326048, - "activation_energy_ref": 96.59325012468616, - "activation_energy_abs_error": 2.9322938920813613, - "enthalpy_of_reaction_pred": -3.862191390711814, - "enthalpy_of_reaction_ref": -3.2970845680392813, - "enthalpy_of_reaction_abs_error": 0.5651068226725329 - }, - "000626": { - "activation_energy_pred": 93.88615689679864, - "activation_energy_ref": 95.58892363274936, - "activation_energy_abs_error": 1.7027667359507177, - "enthalpy_of_reaction_pred": 38.91467477034894, - "enthalpy_of_reaction_ref": 40.096637874201406, - "enthalpy_of_reaction_abs_error": 1.1819631038524676 - }, - "005166": { - "activation_energy_pred": 126.0335517085332, - "activation_energy_ref": 123.91125108656706, - "activation_energy_abs_error": 2.122300621966133, - "enthalpy_of_reaction_pred": 100.31563585912227, - "enthalpy_of_reaction_ref": 97.41264656934072, - "enthalpy_of_reaction_abs_error": 2.9029892897815444 - }, - "004888": { - "activation_energy_pred": 75.76876346347854, - "activation_energy_ref": 78.74428721156437, - "activation_energy_abs_error": 2.975523748085834, - "enthalpy_of_reaction_pred": 67.3124785234977, - "enthalpy_of_reaction_ref": 70.11756181332748, - "enthalpy_of_reaction_abs_error": 2.8050832898297813 - }, - "000414": { - "activation_energy_pred": 77.15374754817458, - "activation_energy_ref": 77.96571270399727, - "activation_energy_abs_error": 0.8119651558226906, - "enthalpy_of_reaction_pred": 14.79568363665021, - "enthalpy_of_reaction_ref": 14.127805701020407, - "enthalpy_of_reaction_abs_error": 0.6678779356298037 - }, - "008679": { - "activation_energy_pred": 106.13707302819239, - "activation_energy_ref": 107.80032243547612, - "activation_energy_abs_error": 1.663249407283729, - "enthalpy_of_reaction_pred": 2.409647106716875, - "enthalpy_of_reaction_ref": 0.49956855716300197, - "enthalpy_of_reaction_abs_error": 1.910078549553873 - }, - "003291": { - "activation_energy_pred": 65.25189244624926, - "activation_energy_ref": 71.65154343051836, - "activation_energy_abs_error": 6.399650984269101, - "enthalpy_of_reaction_pred": 24.603172561706742, - "enthalpy_of_reaction_ref": 26.316555428580614, - "enthalpy_of_reaction_abs_error": 1.7133828668738715 - }, - "002343": { - "activation_energy_pred": 52.584355086117284, - "activation_energy_ref": 54.0227207475109, - "activation_energy_abs_error": 1.4383656613936182, - "enthalpy_of_reaction_pred": 17.16029061053996, - "enthalpy_of_reaction_ref": 20.753022373188287, - "enthalpy_of_reaction_abs_error": 3.5927317626483273 - }, - "010686": { - "activation_energy_pred": 107.2405562826898, - "activation_energy_ref": 123.32339985627914, - "activation_energy_abs_error": 16.082843573589344, - "enthalpy_of_reaction_pred": 94.04379736172268, - "enthalpy_of_reaction_ref": 94.16665677010315, - "enthalpy_of_reaction_abs_error": 0.12285940838046372 - }, - "007631": { - "activation_energy_pred": 54.99400219286326, - "activation_energy_ref": 55.95904034047271, - "activation_energy_abs_error": 0.9650381476094481, - "enthalpy_of_reaction_pred": -51.052990569674876, - "enthalpy_of_reaction_ref": -50.4618163970008, - "enthalpy_of_reaction_abs_error": 0.5911741726740729 - }, - "011754": { - "activation_energy_pred": 102.60142260056455, - "activation_energy_ref": 105.10100443733972, - "activation_energy_abs_error": 2.499581836775178, - "enthalpy_of_reaction_pred": 105.86683223120053, - "enthalpy_of_reaction_ref": 58.432824288349366, - "enthalpy_of_reaction_abs_error": 47.43400794285117 - }, - "005502": { - "activation_energy_pred": 102.74780303228181, - "activation_energy_ref": 109.40935330453794, - "activation_energy_abs_error": 6.661550272256136, - "enthalpy_of_reaction_pred": -7.150121087732259, - "enthalpy_of_reaction_ref": -8.190666256879922, - "enthalpy_of_reaction_abs_error": 1.0405451691476628 - }, - "000070": { - "activation_energy_pred": 105.43895096925553, - "activation_energy_ref": 104.94968549048644, - "activation_energy_abs_error": 0.48926547876908444, - "enthalpy_of_reaction_pred": 32.518975907645654, - "enthalpy_of_reaction_ref": 33.079990532802185, - "enthalpy_of_reaction_abs_error": 0.5610146251565311 - }, - "002727": { - "activation_energy_pred": 131.3820674828312, - "activation_energy_ref": 137.47274325045873, - "activation_energy_abs_error": 6.090675767627545, - "enthalpy_of_reaction_pred": 107.15047601703554, - "enthalpy_of_reaction_ref": 119.30098439287394, - "enthalpy_of_reaction_abs_error": 12.150508375838399 - }, - "006387": { - "activation_energy_pred": 51.90875309359399, - "activation_energy_ref": 54.7728998248931, - "activation_energy_abs_error": 2.8641467312991153, - "enthalpy_of_reaction_pred": 50.58006917493185, - "enthalpy_of_reaction_ref": 50.93450000195298, - "enthalpy_of_reaction_abs_error": 0.35443082702113315 - }, - "011330": { - "activation_energy_pred": 79.60843478777679, - "activation_energy_ref": 76.84223321147147, - "activation_energy_abs_error": 2.7662015763053205, - "enthalpy_of_reaction_pred": 31.302892321080435, - "enthalpy_of_reaction_ref": 29.290962463215692, - "enthalpy_of_reaction_abs_error": 2.011929857864743 - }, - "007255": { - "activation_energy_pred": 109.78532378791715, - "activation_energy_ref": 115.07322744291741, - "activation_energy_abs_error": 5.287903655000264, - "enthalpy_of_reaction_pred": 28.10504288971424, - "enthalpy_of_reaction_ref": 30.361680270842044, - "enthalpy_of_reaction_abs_error": 2.2566373811278027 - }, - "002515": { - "activation_energy_pred": 89.855065007956, - "activation_energy_ref": 97.38209708745126, - "activation_energy_abs_error": 7.527032079495257, - "enthalpy_of_reaction_pred": 63.5065872988489, - "enthalpy_of_reaction_ref": 61.82303558869171, - "enthalpy_of_reaction_abs_error": 1.6835517101571895 - }, - "006989": { - "activation_energy_pred": 111.49684883569716, - "activation_energy_ref": 120.05179430547287, - "activation_energy_abs_error": 8.554945469775703, - "enthalpy_of_reaction_pred": 97.26416685950244, - "enthalpy_of_reaction_ref": 82.70423279135139, - "enthalpy_of_reaction_abs_error": 14.559934068151051 - }, - "011102": { - "activation_energy_pred": 90.80090779752936, - "activation_energy_ref": 92.13814254733734, - "activation_energy_abs_error": 1.3372347498079762, - "enthalpy_of_reaction_pred": 64.90283141678083, - "enthalpy_of_reaction_ref": 64.24271680114907, - "enthalpy_of_reaction_abs_error": 0.6601146156317554 - }, - "007067": { - "activation_energy_pred": 64.97039161602152, - "activation_energy_ref": 67.3335831265722, - "activation_energy_abs_error": 2.3631915105506778, - "enthalpy_of_reaction_pred": 32.609056173299905, - "enthalpy_of_reaction_ref": 34.066954277514014, - "enthalpy_of_reaction_abs_error": 1.4578981042141095 - }, - "008813": { - "activation_energy_pred": 124.82872815520386, - "activation_energy_ref": 128.23894155214657, - "activation_energy_abs_error": 3.4102133969427086, - "enthalpy_of_reaction_pred": 66.43419593322324, - "enthalpy_of_reaction_ref": 64.90014991900534, - "enthalpy_of_reaction_abs_error": 1.5340460142178927 - }, - "005730": { - "activation_energy_pred": 74.63150010936079, - "activation_energy_ref": 76.28686663939152, - "activation_energy_abs_error": 1.655366530030733, - "enthalpy_of_reaction_pred": 4.549053416441893, - "enthalpy_of_reaction_ref": 5.460719710652484, - "enthalpy_of_reaction_abs_error": 0.9116662942105904 - }, - "000242": { - "activation_energy_pred": 131.10056665257434, - "activation_energy_ref": 141.52791596227325, - "activation_energy_abs_error": 10.427349309698911, - "enthalpy_of_reaction_pred": 106.35101365917944, - "enthalpy_of_reaction_ref": 96.19759192431229, - "enthalpy_of_reaction_abs_error": 10.153421734867152 - }, - "001390": { - "activation_energy_pred": 39.74791722782538, - "activation_energy_ref": 40.96663222566713, - "activation_energy_abs_error": 1.2187149978417438, - "enthalpy_of_reaction_pred": -43.42994808717049, - "enthalpy_of_reaction_ref": -42.887123959488235, - "enthalpy_of_reaction_abs_error": 0.5428241276822519 - }, - "004424": { - "activation_energy_pred": 96.52100466770935, - "activation_energy_ref": 96.59362468504696, - "activation_energy_abs_error": 0.07262001733761281, - "enthalpy_of_reaction_pred": 28.24016328822472, - "enthalpy_of_reaction_ref": 23.434943487576675, - "enthalpy_of_reaction_abs_error": 4.805219800648047 - }, - "000084": { - "activation_energy_pred": 71.70389147501555, - "activation_energy_ref": 72.36828466283623, - "activation_energy_abs_error": 0.6643931878206786, - "enthalpy_of_reaction_pred": 31.0776916568866, - "enthalpy_of_reaction_ref": 28.280796431092313, - "enthalpy_of_reaction_abs_error": 2.7968952257942874 - }, - "001156": { - "activation_energy_pred": 87.14139700459782, - "activation_energy_ref": 87.68905360139615, - "activation_energy_abs_error": 0.5476565967983333, - "enthalpy_of_reaction_pred": 67.08727785933297, - "enthalpy_of_reaction_ref": 68.79556556438911, - "enthalpy_of_reaction_abs_error": 1.7082877050561365 - }, - "003601": { - "activation_energy_pred": 91.7580106202804, - "activation_energy_ref": 92.45729724274133, - "activation_energy_abs_error": 0.6992866224609315, - "enthalpy_of_reaction_pred": 20.740981170994928, - "enthalpy_of_reaction_ref": 21.361503980704583, - "enthalpy_of_reaction_abs_error": 0.6205228097096551 - }, - "006373": { - "activation_energy_pred": 78.66259199820342, - "activation_energy_ref": 75.20309280743822, - "activation_energy_abs_error": 3.4594991907652, - "enthalpy_of_reaction_pred": 40.513599486032035, - "enthalpy_of_reaction_ref": 40.1594215753139, - "enthalpy_of_reaction_abs_error": 0.35417791071813554 - }, - "010216": { - "activation_energy_pred": 48.28302240028279, - "activation_energy_ref": 50.56617172071128, - "activation_energy_abs_error": 2.2831493204284925, - "enthalpy_of_reaction_pred": 15.201044832181651, - "enthalpy_of_reaction_ref": 15.732401772518642, - "enthalpy_of_reaction_abs_error": 0.5313569403369911 - }, - "009109": { - "activation_energy_pred": 107.46575694688363, - "activation_energy_ref": 107.43295405546087, - "activation_energy_abs_error": 0.032802891422761604, - "enthalpy_of_reaction_pred": 29.681447538983775, - "enthalpy_of_reaction_ref": 31.279225531499833, - "enthalpy_of_reaction_abs_error": 1.5977779925160576 - }, - "003433": { - "activation_energy_pred": 87.94085936242482, - "activation_energy_ref": 90.0659996632603, - "activation_energy_abs_error": 2.1251403008354828, - "enthalpy_of_reaction_pred": 65.45457304402953, - "enthalpy_of_reaction_ref": 65.61990652242093, - "enthalpy_of_reaction_abs_error": 0.16533347839140333 - }, - "010818": { - "activation_energy_pred": 96.68990516584017, - "activation_energy_ref": 97.96624450600939, - "activation_energy_abs_error": 1.2763393401692156, - "enthalpy_of_reaction_pred": 16.856269713898655, - "enthalpy_of_reaction_ref": 18.41278573978343, - "enthalpy_of_reaction_abs_error": 1.5565160258847754 - }, - "009935": { - "activation_energy_pred": 85.73389285345911, - "activation_energy_ref": 89.63017539860448, - "activation_energy_abs_error": 3.896282545145368, - "enthalpy_of_reaction_pred": 69.90228616158129, - "enthalpy_of_reaction_ref": 69.52060378936585, - "enthalpy_of_reaction_abs_error": 0.38168237221543677 - }, - "006141": { - "activation_energy_pred": 113.36601434837212, - "activation_energy_ref": 116.73628944857046, - "activation_energy_abs_error": 3.3702751001983415, - "enthalpy_of_reaction_pred": 46.436376953992294, - "enthalpy_of_reaction_ref": 47.599121355917305, - "enthalpy_of_reaction_abs_error": 1.1627444019250106 - }, - "007093": { - "activation_energy_pred": 126.99065453128424, - "activation_energy_ref": 128.49612084132968, - "activation_energy_abs_error": 1.505466310045449, - "enthalpy_of_reaction_pred": 88.7515817534586, - "enthalpy_of_reaction_ref": 90.46486882944009, - "enthalpy_of_reaction_abs_error": 1.7132870759814978 - }, - "010024": { - "activation_energy_pred": 69.69960556383012, - "activation_energy_ref": 73.09038652016898, - "activation_energy_abs_error": 3.3907809563388582, - "enthalpy_of_reaction_pred": 38.86963463752181, - "enthalpy_of_reaction_ref": 39.18157202893053, - "enthalpy_of_reaction_abs_error": 0.3119373914087191 - }, - "004616": { - "activation_energy_pred": 83.03148488330771, - "activation_energy_ref": 84.73023195625865, - "activation_energy_abs_error": 1.6987470729509369, - "enthalpy_of_reaction_pred": 63.6304476641817, - "enthalpy_of_reaction_ref": 37.966861761087785, - "enthalpy_of_reaction_abs_error": 25.663585903093917 - }, - "001364": { - "activation_energy_pred": 82.10816216014791, - "activation_energy_ref": 84.78456059499877, - "activation_energy_abs_error": 2.676398434850853, - "enthalpy_of_reaction_pred": 49.63422638535849, - "enthalpy_of_reaction_ref": 51.10211932248785, - "enthalpy_of_reaction_abs_error": 1.4678929371293634 - }, - "003057": { - "activation_energy_pred": 80.2164765810594, - "activation_energy_ref": 81.06275547939003, - "activation_energy_abs_error": 0.8462788983306382, - "enthalpy_of_reaction_pred": 34.03908039088128, - "enthalpy_of_reaction_ref": 35.67890896406607, - "enthalpy_of_reaction_abs_error": 1.6398285731847864 - }, - "002185": { - "activation_energy_pred": 98.50277051248122, - "activation_energy_ref": 98.3801917831006, - "activation_energy_abs_error": 0.12257872938062064, - "enthalpy_of_reaction_pred": 19.27717685382231, - "enthalpy_of_reaction_ref": 19.135590972437058, - "enthalpy_of_reaction_abs_error": 0.14158588138525374 - }, - "010440": { - "activation_energy_pred": 79.90119565121131, - "activation_energy_ref": 82.64281022103387, - "activation_energy_abs_error": 2.741614569822559, - "enthalpy_of_reaction_pred": 45.67069469578564, - "enthalpy_of_reaction_ref": 50.33537474865443, - "enthalpy_of_reaction_abs_error": 4.664680052868789 - }, - "011592": { - "activation_energy_pred": 77.60414887653315, - "activation_energy_ref": 71.04083705105586, - "activation_energy_abs_error": 6.563311825477285, - "enthalpy_of_reaction_pred": 30.086808734486112, - "enthalpy_of_reaction_ref": 30.01780088734813, - "enthalpy_of_reaction_abs_error": 0.06900784713798203 - }, - "006525": { - "activation_energy_pred": 87.28777743631508, - "activation_energy_ref": 87.79518201586325, - "activation_energy_abs_error": 0.5074045795481652, - "enthalpy_of_reaction_pred": 71.1183697481465, - "enthalpy_of_reaction_ref": 69.47126598432078, - "enthalpy_of_reaction_abs_error": 1.6471037638257258 - }, - "004272": { - "activation_energy_pred": 60.16235743576544, - "activation_energy_ref": 62.53267322573811, - "activation_energy_abs_error": 2.370315789972665, - "enthalpy_of_reaction_pred": 22.2948657538509, - "enthalpy_of_reaction_ref": 21.07789719372522, - "enthalpy_of_reaction_abs_error": 1.2169685601256788 - }, - "001700": { - "activation_energy_pred": 120.61747573502362, - "activation_energy_ref": 127.53861395901185, - "activation_energy_abs_error": 6.921138223988237, - "enthalpy_of_reaction_pred": 40.885180581972236, - "enthalpy_of_reaction_ref": 42.71459506775136, - "enthalpy_of_reaction_abs_error": 1.8294144857791252 - }, - "005192": { - "activation_energy_pred": 126.40513280444429, - "activation_energy_ref": 129.52234697382664, - "activation_energy_abs_error": 3.1172141693823505, - "enthalpy_of_reaction_pred": 90.72208756505279, - "enthalpy_of_reaction_ref": 95.72374667384429, - "enthalpy_of_reaction_abs_error": 5.0016591087915 - }, - "004040": { - "activation_energy_pred": 67.97682048284332, - "activation_energy_ref": 68.76922108614235, - "activation_energy_abs_error": 0.7924006032990292, - "enthalpy_of_reaction_pred": 60.578978664503666, - "enthalpy_of_reaction_ref": 58.18651798085193, - "enthalpy_of_reaction_abs_error": 2.392460683651734 - }, - "001532": { - "activation_energy_pred": 119.90809364285087, - "activation_energy_ref": 123.06440932379337, - "activation_energy_abs_error": 3.156315680942498, - "enthalpy_of_reaction_pred": 73.71943741946598, - "enthalpy_of_reaction_ref": 73.1266750151699, - "enthalpy_of_reaction_abs_error": 0.5927624042960815 - }, - "003265": { - "activation_energy_pred": 65.83741417314741, - "activation_energy_ref": 66.54570290484116, - "activation_energy_abs_error": 0.7082887316937558, - "enthalpy_of_reaction_pred": 60.083537203317974, - "enthalpy_of_reaction_ref": 61.53972040535882, - "enthalpy_of_reaction_abs_error": 1.4561832020408474 - }, - "010672": { - "activation_energy_pred": 77.42398834519554, - "activation_energy_ref": 82.06522742990637, - "activation_energy_abs_error": 4.641239084710833, - "enthalpy_of_reaction_pred": 26.461078041174915, - "enthalpy_of_reaction_ref": 24.25552874893765, - "enthalpy_of_reaction_abs_error": 2.205549292237265 - }, - "006717": { - "activation_energy_pred": 58.03421115927631, - "activation_energy_ref": 59.78505990389385, - "activation_energy_abs_error": 1.7508487446175423, - "enthalpy_of_reaction_pred": 7.836983113491442, - "enthalpy_of_reaction_ref": 6.492577175726183, - "enthalpy_of_reaction_abs_error": 1.3444059377652593 - }, - "011901": { - "activation_energy_pred": 121.67591885663569, - "activation_energy_ref": 125.01042657330981, - "activation_energy_abs_error": 3.334507716674125, - "enthalpy_of_reaction_pred": 90.62074726616265, - "enthalpy_of_reaction_ref": 91.64446153485915, - "enthalpy_of_reaction_abs_error": 1.0237142686964944 - }, - "007864": { - "activation_energy_pred": 55.98488511523465, - "activation_energy_ref": 56.85450881460565, - "activation_energy_abs_error": 0.8696236993710045, - "enthalpy_of_reaction_pred": -19.142056455340935, - "enthalpy_of_reaction_ref": -19.76819925152813, - "enthalpy_of_reaction_abs_error": 0.6261427961871959 - }, - "008010": { - "activation_energy_pred": 102.5113423349103, - "activation_energy_ref": 103.33830905388459, - "activation_energy_abs_error": 0.8269667189742904, - "enthalpy_of_reaction_pred": 4.368892885104287, - "enthalpy_of_reaction_ref": 3.071110508055426, - "enthalpy_of_reaction_abs_error": 1.2977823770488612 - }, - "007058": { - "activation_energy_pred": 59.002574015263235, - "activation_energy_ref": 60.056154277932364, - "activation_energy_abs_error": 1.0535802626691293, - "enthalpy_of_reaction_pred": -20.695941038167803, - "enthalpy_of_reaction_ref": -22.60200237695244, - "enthalpy_of_reaction_abs_error": 1.9060613387846388 - }, - "002718": { - "activation_energy_pred": 111.58692910138052, - "activation_energy_ref": 113.3736660364084, - "activation_energy_abs_error": 1.786736935027875, - "enthalpy_of_reaction_pred": 26.46107804120402, - "enthalpy_of_reaction_ref": 26.488635588350007, - "enthalpy_of_reaction_abs_error": 0.027557547145988792 - }, - "008222": { - "activation_energy_pred": 59.430455277179135, - "activation_energy_ref": 55.94935153180268, - "activation_energy_abs_error": 3.4811037453764584, - "enthalpy_of_reaction_pred": 7.138861054496374, - "enthalpy_of_reaction_ref": 7.032200351415668, - "enthalpy_of_reaction_abs_error": 0.1066607030807063 - }, - "000873": { - "activation_energy_pred": 89.56230414452148, - "activation_energy_ref": 95.32486840875936, - "activation_energy_abs_error": 5.762564264237881, - "enthalpy_of_reaction_pred": -4.12117215449689, - "enthalpy_of_reaction_ref": -3.138786021852866, - "enthalpy_of_reaction_abs_error": 0.9823861326440237 - }, - "008646": { - "activation_energy_pred": 71.74893160784268, - "activation_energy_ref": 73.72976098264917, - "activation_energy_abs_error": 1.9808293748064898, - "enthalpy_of_reaction_pred": 43.68892885098467, - "enthalpy_of_reaction_ref": 47.36966512049548, - "enthalpy_of_reaction_abs_error": 3.680736269510817 - }, - "009794": { - "activation_energy_pred": 86.2293343146448, - "activation_energy_ref": 88.95972673085635, - "activation_energy_abs_error": 2.7303924162115436, - "enthalpy_of_reaction_pred": 51.323231366695836, - "enthalpy_of_reaction_ref": 28.234372717153747, - "enthalpy_of_reaction_abs_error": 23.08885864954209 - }, - "005159": { - "activation_energy_pred": 84.11244807136245, - "activation_energy_ref": 81.1397377740941, - "activation_energy_abs_error": 2.9727102972683497, - "enthalpy_of_reaction_pred": 30.086808734486112, - "enthalpy_of_reaction_ref": 30.259909972315654, - "enthalpy_of_reaction_abs_error": 0.1731012378295418 - }, - "005965": { - "activation_energy_pred": 78.60629183216952, - "activation_energy_ref": 81.40745620999951, - "activation_energy_abs_error": 2.8011643778299913, - "enthalpy_of_reaction_pred": 63.91194849438034, - "enthalpy_of_reaction_ref": 67.38789168497897, - "enthalpy_of_reaction_abs_error": 3.4759431905986276 - }, - "000619": { - "activation_energy_pred": 75.65616313141072, - "activation_energy_ref": 77.81155979901087, - "activation_energy_abs_error": 2.1553966676001437, - "enthalpy_of_reaction_pred": 12.397296563140117, - "enthalpy_of_reaction_ref": 13.414754600846209, - "enthalpy_of_reaction_abs_error": 1.017458037706092 - }, - "008474": { - "activation_energy_pred": 79.15803345938912, - "activation_energy_ref": 79.06474154174794, - "activation_energy_abs_error": 0.0932919176411815, - "enthalpy_of_reaction_pred": 60.64653886377346, - "enthalpy_of_reaction_ref": 56.18259039413533, - "enthalpy_of_reaction_abs_error": 4.463948469638126 - }, - "002972": { - "activation_energy_pred": 128.25177825070568, - "activation_energy_ref": 130.0515941552294, - "activation_energy_abs_error": 1.7998159045237117, - "enthalpy_of_reaction_pred": 74.27117904668557, - "enthalpy_of_reaction_ref": 76.42414807429304, - "enthalpy_of_reaction_abs_error": 2.152969027607469 - }, - "011559": { - "activation_energy_pred": 72.7172944638296, - "activation_energy_ref": 72.89194694737671, - "activation_energy_abs_error": 0.17465248354710639, - "enthalpy_of_reaction_pred": 45.06265290247393, - "enthalpy_of_reaction_ref": 41.06784222103306, - "enthalpy_of_reaction_abs_error": 3.9948106814408675 - }, - "009760": { - "activation_energy_pred": 62.04278298167628, - "activation_energy_ref": 64.69107857908239, - "activation_energy_abs_error": 2.648295597406104, - "enthalpy_of_reaction_pred": 16.890049813519, - "enthalpy_of_reaction_ref": 18.365535846853163, - "enthalpy_of_reaction_abs_error": 1.475486033334164 - }, - "002388": { - "activation_energy_pred": 82.20950245903805, - "activation_energy_ref": 86.13400749594439, - "activation_energy_abs_error": 3.9245050369063392, - "enthalpy_of_reaction_pred": 62.75216507384903, - "enthalpy_of_reaction_ref": 63.40787734897458, - "enthalpy_of_reaction_abs_error": 0.655712275125552 - }, - "006728": { - "activation_energy_pred": 91.36390945795574, - "activation_energy_ref": 92.8910142678069, - "activation_energy_abs_error": 1.5271048098511528, - "enthalpy_of_reaction_pred": 19.074496256071143, - "enthalpy_of_reaction_ref": 18.18189715128392, - "enthalpy_of_reaction_abs_error": 0.892599104787223 - }, - "005991": { - "activation_energy_pred": 67.41381882238784, - "activation_energy_ref": 70.35884453111794, - "activation_energy_abs_error": 2.9450257087300997, - "enthalpy_of_reaction_pred": -8.129743976896862, - "enthalpy_of_reaction_ref": -7.0989952811505646, - "enthalpy_of_reaction_abs_error": 1.030748695746297 - }, - "004843": { - "activation_energy_pred": 87.08509683853481, - "activation_energy_ref": 88.17603858601069, - "activation_energy_abs_error": 1.0909417474758811, - "enthalpy_of_reaction_pred": 59.98219690442784, - "enthalpy_of_reaction_ref": 60.47859295018134, - "enthalpy_of_reaction_abs_error": 0.4963960457534995 - }, - "008480": { - "activation_energy_pred": 92.67007331020432, - "activation_energy_ref": 94.87514204878244, - "activation_energy_abs_error": 2.2050687385781202, - "enthalpy_of_reaction_pred": 2.747448102978524, - "enthalpy_of_reaction_ref": 2.7893150271265768, - "enthalpy_of_reaction_abs_error": 0.04186692414805293 - }, - "003068": { - "activation_energy_pred": 57.02080817046226, - "activation_energy_ref": 57.684693401737604, - "activation_energy_abs_error": 0.6638852312753443, - "enthalpy_of_reaction_pred": 15.358685297105694, - "enthalpy_of_reaction_ref": 15.773816831497243, - "enthalpy_of_reaction_abs_error": 0.4151315343915485 - }, - "009552": { - "activation_energy_pred": 87.67061856543296, - "activation_energy_ref": 88.47205443511484, - "activation_energy_abs_error": 0.8014358696818817, - "enthalpy_of_reaction_pred": 77.64918900938937, - "enthalpy_of_reaction_ref": 77.8195968772925, - "enthalpy_of_reaction_abs_error": 0.17040786790312268 - }, - "003854": { - "activation_energy_pred": 75.32962216835585, - "activation_energy_ref": 78.22791457883432, - "activation_energy_abs_error": 2.8982924104784615, - "enthalpy_of_reaction_pred": 10.246630220208317, - "enthalpy_of_reaction_ref": 12.507033816364128, - "enthalpy_of_reaction_abs_error": 2.260403596155811 - }, - "002986": { - "activation_energy_pred": 119.80675334396074, - "activation_energy_ref": 128.5384095189802, - "activation_energy_abs_error": 8.731656175019452, - "enthalpy_of_reaction_pred": 51.14307083535823, - "enthalpy_of_reaction_ref": 54.495831623644335, - "enthalpy_of_reaction_abs_error": 3.352760788286105 - }, - "004629": { - "activation_energy_pred": 63.93446856082301, - "activation_energy_ref": 66.10495149879716, - "activation_energy_abs_error": 2.170482937974157, - "enthalpy_of_reaction_pred": 13.737240515009034, - "enthalpy_of_reaction_ref": 19.893421586282784, - "enthalpy_of_reaction_abs_error": 6.15618107127375 - }, - "000289": { - "activation_energy_pred": 93.49205573447398, - "activation_energy_ref": 95.75260200569755, - "activation_energy_abs_error": 2.260546271223575, - "enthalpy_of_reaction_pred": 74.84544074034784, - "enthalpy_of_reaction_ref": 71.6202352270193, - "enthalpy_of_reaction_abs_error": 3.2252055133285467 - }, - "009136": { - "activation_energy_pred": 100.24807565988158, - "activation_energy_ref": 99.39999046176672, - "activation_energy_abs_error": 0.8480851981148589, - "enthalpy_of_reaction_pred": 68.92266327238758, - "enthalpy_of_reaction_ref": 61.22054807696259, - "enthalpy_of_reaction_abs_error": 7.7021151954249945 - }, - "006942": { - "activation_energy_pred": 84.90065039598267, - "activation_energy_ref": 84.51866199926008, - "activation_energy_abs_error": 0.38198839672259055, - "enthalpy_of_reaction_pred": -0.3603210627043154, - "enthalpy_of_reaction_ref": -1.2523699965386186, - "enthalpy_of_reaction_abs_error": 0.8920489338343032 - }, - "007890": { - "activation_energy_pred": 78.07707027133438, - "activation_energy_ref": 84.28994107944891, - "activation_energy_abs_error": 6.2128708081145305, - "enthalpy_of_reaction_pred": 3.5806905604549684, - "enthalpy_of_reaction_ref": 4.275593187659979, - "enthalpy_of_reaction_abs_error": 0.6949026272050105 - }, - "010827": { - "activation_energy_pred": 58.822413483896526, - "activation_energy_ref": 62.575695148232626, - "activation_energy_abs_error": 3.7532816643361, - "enthalpy_of_reaction_pred": 18.353854130691616, - "enthalpy_of_reaction_ref": 19.626689030468697, - "enthalpy_of_reaction_abs_error": 1.2728348997770809 - }, - "009304": { - "activation_energy_pred": 60.10605726973154, - "activation_energy_ref": 67.05824735341594, - "activation_energy_abs_error": 6.9521900836844, - "enthalpy_of_reaction_pred": 20.9436617687752, - "enthalpy_of_reaction_ref": 21.074490005674306, - "enthalpy_of_reaction_abs_error": 0.13082823689910583 - }, - "010229": { - "activation_energy_pred": 84.29260860270006, - "activation_energy_ref": 90.86245034629246, - "activation_energy_abs_error": 6.569841743592406, - "enthalpy_of_reaction_pred": 37.743631316610845, - "enthalpy_of_reaction_ref": 28.057435696973698, - "enthalpy_of_reaction_abs_error": 9.686195619637147 - }, - "000887": { - "activation_energy_pred": 72.00791237168596, - "activation_energy_ref": 74.3953548608406, - "activation_energy_abs_error": 2.387442489154637, - "enthalpy_of_reaction_pred": 11.913115135161206, - "enthalpy_of_reaction_ref": 12.822977483127033, - "enthalpy_of_reaction_abs_error": 0.9098623479658272 - }, - "001955": { - "activation_energy_pred": 102.00464084051782, - "activation_energy_ref": 104.33519133843947, - "activation_energy_abs_error": 2.3305504979216494, - "enthalpy_of_reaction_pred": 64.17092925819452, - "enthalpy_of_reaction_ref": 57.45789372763829, - "enthalpy_of_reaction_abs_error": 6.713035530556226 - }, - "001169": { - "activation_energy_pred": 50.974170337227406, - "activation_energy_ref": 52.141682729212334, - "activation_energy_abs_error": 1.1675123919849284, - "enthalpy_of_reaction_pred": 14.198901876574382, - "enthalpy_of_reaction_ref": 15.1012721566658, - "enthalpy_of_reaction_abs_error": 0.902370280091418 - }, - "005195": { - "activation_energy_pred": 98.22126968226803, - "activation_energy_ref": 100.74070399986522, - "activation_energy_abs_error": 2.519434317597188, - "enthalpy_of_reaction_pred": 8.197304176166654, - "enthalpy_of_reaction_ref": 7.972220051291515, - "enthalpy_of_reaction_abs_error": 0.2250841248751385 - }, - "004047": { - "activation_energy_pred": 83.86472734075505, - "activation_energy_ref": 85.34672278066864, - "activation_energy_abs_error": 1.4819954399135895, - "enthalpy_of_reaction_pred": 71.59129114291864, - "enthalpy_of_reaction_ref": 72.97675591643201, - "enthalpy_of_reaction_abs_error": 1.3854647735133767 - }, - "001535": { - "activation_energy_pred": 73.78699761870666, - "activation_energy_ref": 70.83707588439574, - "activation_energy_abs_error": 2.9499217343109194, - "enthalpy_of_reaction_pred": 14.210161909781164, - "enthalpy_of_reaction_ref": 12.629083526087925, - "enthalpy_of_reaction_abs_error": 1.5810783836932387 - }, - "003262": { - "activation_energy_pred": 118.28664886075421, - "activation_energy_ref": 123.65271763200872, - "activation_energy_abs_error": 5.366068771254504, - "enthalpy_of_reaction_pred": 72.69477439741604, - "enthalpy_of_reaction_ref": 72.85956243958208, - "enthalpy_of_reaction_abs_error": 0.16478804216603749 - }, - "009758": { - "activation_energy_pred": 60.849219461524626, - "activation_energy_ref": 60.48399373574648, - "activation_energy_abs_error": 0.3652257257781457, - "enthalpy_of_reaction_pred": 44.071769980102545, - "enthalpy_of_reaction_ref": 43.91253985182266, - "enthalpy_of_reaction_abs_error": 0.15923012827988714 - }, - "010675": { - "activation_energy_pred": 55.87228478313773, - "activation_energy_ref": 56.18263036655844, - "activation_energy_abs_error": 0.3103455834207125, - "enthalpy_of_reaction_pred": 18.39889426351874, - "enthalpy_of_reaction_ref": 10.47362564742798, - "enthalpy_of_reaction_abs_error": 7.9252686160907615 - }, - "006710": { - "activation_energy_pred": 90.66578739901888, - "activation_energy_ref": 97.25069786340464, - "activation_energy_abs_error": 6.584910464385757, - "enthalpy_of_reaction_pred": -2.8375283686618786, - "enthalpy_of_reaction_ref": -4.839716089336434, - "enthalpy_of_reaction_abs_error": 2.0021877206745557 - }, - "003050": { - "activation_energy_pred": 70.2626072242856, - "activation_energy_ref": 71.47535553117632, - "activation_energy_abs_error": 1.2127483068907168, - "enthalpy_of_reaction_pred": 63.788088129105745, - "enthalpy_of_reaction_ref": 67.07574714871589, - "enthalpy_of_reaction_abs_error": 3.287659019610146 - }, - "002182": { - "activation_energy_pred": 62.774685140291695, - "activation_energy_ref": 63.695954513241304, - "activation_energy_abs_error": 0.9212693729496095, - "enthalpy_of_reaction_pred": 54.340920266724424, - "enthalpy_of_reaction_ref": 54.34354154320317, - "enthalpy_of_reaction_abs_error": 0.0026212764787487686 - }, - "010447": { - "activation_energy_pred": 125.30164954994689, - "activation_energy_ref": 127.37572624799213, - "activation_energy_abs_error": 2.0740766980452463, - "enthalpy_of_reaction_pred": 84.04488787209266, - "enthalpy_of_reaction_ref": 84.11969387478894, - "enthalpy_of_reaction_abs_error": 0.07480600269627757 - }, - "006522": { - "activation_energy_pred": 74.11353858176153, - "activation_energy_ref": 83.37860477381037, - "activation_energy_abs_error": 9.265066192048835, - "enthalpy_of_reaction_pred": -1.1935635201516561, - "enthalpy_of_reaction_ref": -3.1735436448361725, - "enthalpy_of_reaction_abs_error": 1.9799801246845163 - }, - "011595": { - "activation_energy_pred": 119.37887208201573, - "activation_energy_ref": 120.32476612509345, - "activation_energy_abs_error": 0.9458940430777147, - "enthalpy_of_reaction_pred": 37.22566978901159, - "enthalpy_of_reaction_ref": 39.04098932960187, - "enthalpy_of_reaction_abs_error": 1.8153195405902807 - }, - "004275": { - "activation_energy_pred": 83.92102750681806, - "activation_energy_ref": 98.9121528173273, - "activation_energy_abs_error": 14.991125310509233, - "enthalpy_of_reaction_pred": 3.659510792931542, - "enthalpy_of_reaction_ref": 0.2091623287415132, - "enthalpy_of_reaction_abs_error": 3.4503484641900286 - }, - "001707": { - "activation_energy_pred": 124.47966712569178, - "activation_energy_ref": 126.34831079682044, - "activation_energy_abs_error": 1.868643671128666, - "enthalpy_of_reaction_pred": 37.405830320349196, - "enthalpy_of_reaction_ref": 38.59265980562486, - "enthalpy_of_reaction_abs_error": 1.1868294852756662 - }, - "003434": { - "activation_energy_pred": 116.4512634476705, - "activation_energy_ref": 117.52696541315527, - "activation_energy_abs_error": 1.0757019654847682, - "enthalpy_of_reaction_pred": 86.45453497883864, - "enthalpy_of_reaction_ref": 83.35394867247669, - "enthalpy_of_reaction_abs_error": 3.100586306361947 - }, - "006146": { - "activation_energy_pred": 82.19824242583127, - "activation_energy_ref": 84.88584225199884, - "activation_energy_abs_error": 2.6875998261675704, - "enthalpy_of_reaction_pred": 69.5870052317332, - "enthalpy_of_reaction_ref": 66.82139635839849, - "enthalpy_of_reaction_abs_error": 2.7656088733347133 - }, - "009932": { - "activation_energy_pred": 116.4512634476705, - "activation_energy_ref": 119.14652758499142, - "activation_energy_abs_error": 2.695264137320919, - "enthalpy_of_reaction_pred": 45.24281343384064, - "enthalpy_of_reaction_ref": 46.758380177256186, - "enthalpy_of_reaction_abs_error": 1.5155667434155475 - }, - "010023": { - "activation_energy_pred": 80.46419731163769, - "activation_energy_ref": 79.34769145189784, - "activation_energy_abs_error": 1.1165058597398456, - "enthalpy_of_reaction_pred": 50.06210764730349, - "enthalpy_of_reaction_ref": 52.58972698735306, - "enthalpy_of_reaction_abs_error": 2.5276193400495686 - }, - "007094": { - "activation_energy_pred": 67.19987819140078, - "activation_energy_ref": 70.26015812778496, - "activation_energy_abs_error": 3.060279936384177, - "enthalpy_of_reaction_pred": 10.201590087352088, - "enthalpy_of_reaction_ref": 12.495209969521966, - "enthalpy_of_reaction_abs_error": 2.293619882169878 - }, - "004611": { - "activation_energy_pred": 95.00090018450283, - "activation_energy_ref": 97.17053830012446, - "activation_energy_abs_error": 2.1696381156216376, - "enthalpy_of_reaction_pred": 122.7118419118924, - "enthalpy_of_reaction_ref": 90.05982107968885, - "enthalpy_of_reaction_abs_error": 32.65202083220356 - }, - "001363": { - "activation_energy_pred": 87.13013697136194, - "activation_energy_ref": 90.01615056343144, - "activation_energy_abs_error": 2.886013592069503, - "enthalpy_of_reaction_pred": 32.99189730241778, - "enthalpy_of_reaction_ref": 33.58245102997171, - "enthalpy_of_reaction_abs_error": 0.5905537275539245 - }, - "004423": { - "activation_energy_pred": 63.84438829513965, - "activation_energy_ref": 66.83970426034648, - "activation_energy_abs_error": 2.995315965206828, - "enthalpy_of_reaction_pred": -12.791397725435672, - "enthalpy_of_reaction_ref": -11.2198531095637, - "enthalpy_of_reaction_abs_error": 1.5715446158719715 - }, - "000083": { - "activation_energy_pred": 90.7783877311158, - "activation_energy_ref": 93.58021310626646, - "activation_energy_abs_error": 2.8018253751506563, - "enthalpy_of_reaction_pred": 74.59772000974044, - "enthalpy_of_reaction_ref": 74.35414129515993, - "enthalpy_of_reaction_abs_error": 0.24357871458050795 - }, - "001151": { - "activation_energy_pred": 77.72800924183684, - "activation_energy_ref": 78.48106117855059, - "activation_energy_abs_error": 0.7530519367137458, - "enthalpy_of_reaction_pred": 17.486831573594827, - "enthalpy_of_reaction_ref": 17.189683348784456, - "enthalpy_of_reaction_abs_error": 0.2971482248103712 - }, - "003606": { - "activation_energy_pred": 77.02988718289998, - "activation_energy_ref": 79.92722184406011, - "activation_energy_abs_error": 2.89733466116013, - "enthalpy_of_reaction_pred": 30.818710893101525, - "enthalpy_of_reaction_ref": 32.122308700869326, - "enthalpy_of_reaction_abs_error": 1.303597807767801 - }, - "006374": { - "activation_energy_pred": 127.32845552757499, - "activation_energy_ref": 132.48987907767878, - "activation_energy_abs_error": 5.161423550103791, - "enthalpy_of_reaction_pred": 79.83363545194152, - "enthalpy_of_reaction_ref": 76.68372237883159, - "enthalpy_of_reaction_abs_error": 3.1499130731099285 - }, - "010211": { - "activation_energy_pred": 69.60952529814676, - "activation_energy_ref": 71.51777090301039, - "activation_energy_abs_error": 1.9082456048636232, - "enthalpy_of_reaction_pred": 18.53401466202922, - "enthalpy_of_reaction_ref": 19.64899893666734, - "enthalpy_of_reaction_abs_error": 1.1149842746381182 - }, - "002512": { - "activation_energy_pred": 105.2700504710956, - "activation_energy_ref": 109.82920350026689, - "activation_energy_abs_error": 4.559153029171284, - "enthalpy_of_reaction_pred": 67.60523938693223, - "enthalpy_of_reaction_ref": 57.11419745135936, - "enthalpy_of_reaction_abs_error": 10.491041935572866 - }, - "011939": { - "activation_energy_pred": 58.259411823470145, - "activation_energy_ref": 59.50314833372249, - "activation_energy_abs_error": 1.2437365102523472, - "enthalpy_of_reaction_pred": 51.368271499552066, - "enthalpy_of_reaction_ref": 51.19704110841849, - "enthalpy_of_reaction_abs_error": 0.17123039113357663 - }, - "008028": { - "activation_energy_pred": 89.33710348035675, - "activation_energy_ref": 91.18663634971017, - "activation_energy_abs_error": 1.8495328693534248, - "enthalpy_of_reaction_pred": 75.73498336385819, - "enthalpy_of_reaction_ref": 80.61909500233014, - "enthalpy_of_reaction_abs_error": 4.88411163847195 - }, - "011105": { - "activation_energy_pred": 63.19130636900081, - "activation_energy_ref": 61.26959057612112, - "activation_energy_abs_error": 1.921715792879695, - "enthalpy_of_reaction_pred": 52.809555750282016, - "enthalpy_of_reaction_ref": 51.13084952902864, - "enthalpy_of_reaction_abs_error": 1.6787062212533783 - }, - "008814": { - "activation_energy_pred": 111.22660803870531, - "activation_energy_ref": 114.42673947053845, - "activation_energy_abs_error": 3.2001314318331424, - "enthalpy_of_reaction_pred": 49.881947115965886, - "enthalpy_of_reaction_ref": 42.255579936434515, - "enthalpy_of_reaction_abs_error": 7.626367179531371 - }, - "007060": { - "activation_energy_pred": 78.27975086908555, - "activation_energy_ref": 79.57828586388496, - "activation_energy_abs_error": 1.298534994799411, - "enthalpy_of_reaction_pred": 9.886309157504002, - "enthalpy_of_reaction_ref": 8.73543369222898, - "enthalpy_of_reaction_abs_error": 1.1508754652750213 - }, - "005737": { - "activation_energy_pred": 85.71137278704555, - "activation_energy_ref": 91.0006358967803, - "activation_energy_abs_error": 5.289263109734748, - "enthalpy_of_reaction_pred": 6.4069588959391695, - "enthalpy_of_reaction_ref": 9.674899301287951, - "enthalpy_of_reaction_abs_error": 3.2679404053487815 - }, - "000245": { - "activation_energy_pred": 72.57091403214145, - "activation_energy_ref": 74.38763260404812, - "activation_energy_abs_error": 1.8167185719066765, - "enthalpy_of_reaction_pred": 46.51519718646887, - "enthalpy_of_reaction_ref": 46.12167369667441, - "enthalpy_of_reaction_abs_error": 0.39352348979446106 - }, - "001397": { - "activation_energy_pred": 60.916779660765314, - "activation_energy_ref": 60.75226450551418, - "activation_energy_abs_error": 0.1645151552511379, - "enthalpy_of_reaction_pred": 32.45141570837586, - "enthalpy_of_reaction_ref": 32.81302272368339, - "enthalpy_of_reaction_abs_error": 0.36160701530752704 - }, - "005505": { - "activation_energy_pred": 91.69045042103971, - "activation_energy_ref": 93.2750997506082, - "activation_energy_abs_error": 1.5846493295684922, - "enthalpy_of_reaction_pred": 25.695395782968262, - "enthalpy_of_reaction_ref": 26.66546499065589, - "enthalpy_of_reaction_abs_error": 0.9700692076876294 - }, - "001999": { - "activation_energy_pred": 76.47814555565128, - "activation_energy_ref": 78.6710589293798, - "activation_energy_abs_error": 2.1929133737285156, - "enthalpy_of_reaction_pred": 73.84329778474057, - "enthalpy_of_reaction_ref": 73.3002718652424, - "enthalpy_of_reaction_abs_error": 0.5430259194981772 - }, - "000077": { - "activation_energy_pred": 71.95161220562295, - "activation_energy_ref": 74.76312798447907, - "activation_energy_abs_error": 2.811515778856119, - "enthalpy_of_reaction_pred": 9.165667032153578, - "enthalpy_of_reaction_ref": 10.510945579735562, - "enthalpy_of_reaction_abs_error": 1.3452785475819837 - }, - "002720": { - "activation_energy_pred": 48.84602406073827, - "activation_energy_ref": 50.7204227054317, - "activation_energy_abs_error": 1.8743986446934287, - "enthalpy_of_reaction_pred": 8.084703844069736, - "enthalpy_of_reaction_ref": 8.568114697700366, - "enthalpy_of_reaction_abs_error": 0.4834108536306303 - }, - "011337": { - "activation_energy_pred": 85.4974321560876, - "activation_energy_ref": 88.81200498196995, - "activation_energy_abs_error": 3.314572825882351, - "enthalpy_of_reaction_pred": 67.70657968582236, - "enthalpy_of_reaction_ref": 66.27330908426666, - "enthalpy_of_reaction_abs_error": 1.433270601555705 - }, - "006380": { - "activation_energy_pred": 106.09203289536526, - "activation_energy_ref": 107.21224323101342, - "activation_energy_abs_error": 1.120210335648153, - "enthalpy_of_reaction_pred": 29.79404787105159, - "enthalpy_of_reaction_ref": 30.84957483044127, - "enthalpy_of_reaction_abs_error": 1.055526959389681 - }, - "007252": { - "activation_energy_pred": 108.41159973642789, - "activation_energy_ref": 111.2126882080338, - "activation_energy_abs_error": 2.801088471605908, - "enthalpy_of_reaction_pred": 78.48243146683672, - "enthalpy_of_reaction_ref": 59.489809930091724, - "enthalpy_of_reaction_abs_error": 18.99262153674499 - }, - "005161": { - "activation_energy_pred": 109.65020338940667, - "activation_energy_ref": 112.24359813387855, - "activation_energy_abs_error": 2.5933947444718797, - "enthalpy_of_reaction_pred": 77.80682947431342, - "enthalpy_of_reaction_ref": 76.8758178310236, - "enthalpy_of_reaction_abs_error": 0.9310116432898212 - }, - "000413": { - "activation_energy_pred": 67.6840596194088, - "activation_energy_ref": 70.7948318226554, - "activation_energy_abs_error": 3.110772203246597, - "enthalpy_of_reaction_pred": -3.7721111250284594, - "enthalpy_of_reaction_ref": -4.172409298538696, - "enthalpy_of_reaction_abs_error": 0.40029817351023667 - }, - "003296": { - "activation_energy_pred": 85.0695508941426, - "activation_energy_ref": 86.77973053429741, - "activation_energy_abs_error": 1.71017964015482, - "enthalpy_of_reaction_pred": 79.20307359224535, - "enthalpy_of_reaction_ref": 79.85340627582627, - "enthalpy_of_reaction_abs_error": 0.6503326835809276 - }, - "002344": { - "activation_energy_pred": 58.124291424959665, - "activation_energy_ref": 61.75672666495666, - "activation_energy_abs_error": 3.632435239996994, - "enthalpy_of_reaction_pred": 41.77472320545348, - "enthalpy_of_reaction_ref": 45.25976976178936, - "enthalpy_of_reaction_abs_error": 3.485046556335874 - }, - "007636": { - "activation_energy_pred": 59.002574015263235, - "activation_energy_ref": 60.65698328221333, - "activation_energy_abs_error": 1.654409266950097, - "enthalpy_of_reaction_pred": 57.246008834656095, - "enthalpy_of_reaction_ref": 52.221237436140655, - "enthalpy_of_reaction_abs_error": 5.0247713985154405 - }, - "010681": { - "activation_energy_pred": 84.85561026315554, - "activation_energy_ref": 85.58055043514469, - "activation_energy_abs_error": 0.7249401719891466, - "enthalpy_of_reaction_pred": 52.04387349207536, - "enthalpy_of_reaction_ref": 47.79408986013732, - "enthalpy_of_reaction_abs_error": 4.249783631938044 - }, - "011753": { - "activation_energy_pred": 60.30873786751181, - "activation_energy_ref": 59.25684623065172, - "activation_energy_abs_error": 1.0518916368600912, - "enthalpy_of_reaction_pred": 35.04122334645945, - "enthalpy_of_reaction_ref": 36.73595334080164, - "enthalpy_of_reaction_abs_error": 1.6947299943421967 - }, - "002176": { - "activation_energy_pred": 88.42504079043283, - "activation_energy_ref": 90.44096636693575, - "activation_energy_abs_error": 2.015925576502923, - "enthalpy_of_reaction_pred": 64.82401118430425, - "enthalpy_of_reaction_ref": 57.41608791844919, - "enthalpy_of_reaction_abs_error": 7.407923265855061 - }, - "003898": { - "activation_energy_pred": 94.48293865687447, - "activation_energy_ref": 98.87532968420419, - "activation_energy_abs_error": 4.392391027329722, - "enthalpy_of_reaction_pred": 28.183863122190814, - "enthalpy_of_reaction_ref": 28.72289880219614, - "enthalpy_of_reaction_abs_error": 0.5390356800053269 - }, - "007404": { - "activation_energy_pred": 118.32042896037456, - "activation_energy_ref": 119.86103174614254, - "activation_energy_abs_error": 1.5406027857679874, - "enthalpy_of_reaction_pred": 24.569392462086398, - "enthalpy_of_reaction_ref": 24.734830256842542, - "enthalpy_of_reaction_abs_error": 0.16543779475614429 - }, - "011561": { - "activation_energy_pred": 57.246008834656095, - "activation_energy_ref": 61.63060579946614, - "activation_energy_abs_error": 4.384596964810044, - "enthalpy_of_reaction_pred": 47.044418747274904, - "enthalpy_of_reaction_ref": 46.14458111743443, - "enthalpy_of_reaction_abs_error": 0.8998376298404764 - }, - "005353": { - "activation_energy_pred": 58.12429142493056, - "activation_energy_ref": 58.45718169515021, - "activation_energy_abs_error": 0.3328902702196501, - "enthalpy_of_reaction_pred": 35.67178520615562, - "enthalpy_of_reaction_ref": 35.712842792709125, - "enthalpy_of_reaction_abs_error": 0.04105758655350655 - }, - "004281": { - "activation_energy_pred": 99.76389423190267, - "activation_energy_ref": 106.75912687677192, - "activation_energy_abs_error": 6.9952326448692475, - "enthalpy_of_reaction_pred": -1.035923055227613, - "enthalpy_of_reaction_ref": -1.3922771192155778, - "enthalpy_of_reaction_abs_error": 0.35635406398796476 - }, - "000621": { - "activation_energy_pred": 71.34357041234034, - "activation_energy_ref": 76.01149748277385, - "activation_energy_abs_error": 4.667927070433507, - "enthalpy_of_reaction_pred": 9.537248128064675, - "enthalpy_of_reaction_ref": 15.845397273893468, - "enthalpy_of_reaction_abs_error": 6.308149145828793 - }, - "009303": { - "activation_energy_pred": 62.853505372739164, - "activation_energy_ref": 62.94183028390398, - "activation_energy_abs_error": 0.08832491116481833, - "enthalpy_of_reaction_pred": 18.64661499412614, - "enthalpy_of_reaction_ref": 20.11557775325491, - "enthalpy_of_reaction_abs_error": 1.4689627591287717 - }, - "003639": { - "activation_energy_pred": 60.038497070461744, - "activation_energy_ref": 81.25535927698365, - "activation_energy_abs_error": 21.21686220652191, - "enthalpy_of_reaction_pred": 13.433219618338626, - "enthalpy_of_reaction_ref": 12.831070786254713, - "enthalpy_of_reaction_abs_error": 0.6021488320839126 - }, - "007299": { - "activation_energy_pred": 78.93283279522439, - "activation_energy_ref": 78.50045592690003, - "activation_energy_abs_error": 0.4323768683243543, - "enthalpy_of_reaction_pred": -2.63484777091071, - "enthalpy_of_reaction_ref": -2.0984499000769574, - "enthalpy_of_reaction_abs_error": 0.5363978708337527 - }, - "000880": { - "activation_energy_pred": 82.80628421914298, - "activation_energy_ref": 85.44546992692631, - "activation_energy_abs_error": 2.6391857077833265, - "enthalpy_of_reaction_pred": 78.68511206464609, - "enthalpy_of_reaction_ref": 80.61043599937693, - "enthalpy_of_reaction_abs_error": 1.9253239347308408 - }, - "001952": { - "activation_energy_pred": 101.38533901399933, - "activation_energy_ref": 104.2488073206332, - "activation_energy_abs_error": 2.8634683066338766, - "enthalpy_of_reaction_pred": 96.34084413637174, - "enthalpy_of_reaction_ref": 97.18613247474423, - "enthalpy_of_reaction_abs_error": 0.8452883383724838 - }, - "006945": { - "activation_energy_pred": 80.93711870640982, - "activation_energy_ref": 79.132570669899, - "activation_energy_abs_error": 1.8045480365108233, - "enthalpy_of_reaction_pred": -5.652536670939298, - "enthalpy_of_reaction_ref": -8.597303864604328, - "enthalpy_of_reaction_abs_error": 2.9447671936650295 - }, - "009131": { - "activation_energy_pred": 90.99232836207375, - "activation_energy_ref": 100.35069313357235, - "activation_energy_abs_error": 9.3583647714986, - "enthalpy_of_reaction_pred": 9.458427895558998, - "enthalpy_of_reaction_ref": 9.992086378042586, - "enthalpy_of_reaction_abs_error": 0.5336584824835882 - }, - "010820": { - "activation_energy_pred": 94.88829985240591, - "activation_energy_ref": 96.56337251717923, - "activation_energy_abs_error": 1.6750726647733245, - "enthalpy_of_reaction_pred": 88.85292205237783, - "enthalpy_of_reaction_ref": 88.38202828972135, - "enthalpy_of_reaction_abs_error": 0.4708937626564875 - }, - "007897": { - "activation_energy_pred": 111.18156790584908, - "activation_energy_ref": 115.29797032935312, - "activation_energy_abs_error": 4.1164024235040415, - "enthalpy_of_reaction_pred": 18.53401466202922, - "enthalpy_of_reaction_ref": 18.65691628368222, - "enthalpy_of_reaction_abs_error": 0.12290162165299989 - }, - "006179": { - "activation_energy_pred": 90.01270547288004, - "activation_energy_ref": 92.73386011060211, - "activation_energy_abs_error": 2.7211546377220657, - "enthalpy_of_reaction_pred": 69.39558466715971, - "enthalpy_of_reaction_ref": 72.44760505776503, - "enthalpy_of_reaction_abs_error": 3.052020390605321 - }, - "005398": { - "activation_energy_pred": 81.25239963628701, - "activation_energy_ref": 82.95344007504173, - "activation_energy_abs_error": 1.7010404387547169, - "enthalpy_of_reaction_pred": 69.81220589592704, - "enthalpy_of_reaction_ref": 66.99805470160209, - "enthalpy_of_reaction_abs_error": 2.8141511943249498 - }, - "001738": { - "activation_energy_pred": 65.18433224700857, - "activation_energy_ref": 69.11117746689706, - "activation_energy_abs_error": 3.9268452198884916, - "enthalpy_of_reaction_pred": -6.9361804567452054, - "enthalpy_of_reaction_ref": -5.843757754715625, - "enthalpy_of_reaction_abs_error": 1.0924227020295803 - }, - "008487": { - "activation_energy_pred": 58.88997368316632, - "activation_energy_ref": 59.334034599451115, - "activation_energy_abs_error": 0.4440609162847977, - "enthalpy_of_reaction_pred": 9.323307497077622, - "enthalpy_of_reaction_ref": 11.547948747785995, - "enthalpy_of_reaction_abs_error": 2.2246412507083733 - }, - "009555": { - "activation_energy_pred": 83.75212700868724, - "activation_energy_ref": 85.34711089523626, - "activation_energy_abs_error": 1.5949838865490165, - "enthalpy_of_reaction_pred": 65.57843340933323, - "enthalpy_of_reaction_ref": 64.01953559750109, - "enthalpy_of_reaction_abs_error": 1.5588978118321393 - }, - "003853": { - "activation_energy_pred": 63.34894683395396, - "activation_energy_ref": 66.30409576470265, - "activation_energy_abs_error": 2.955148930748692, - "enthalpy_of_reaction_pred": 57.04332823690493, - "enthalpy_of_reaction_ref": 56.88480628866819, - "enthalpy_of_reaction_abs_error": 0.15852194823673926 - }, - "010478": { - "activation_energy_pred": 107.8485980759724, - "activation_energy_ref": 110.34837444865843, - "activation_energy_abs_error": 2.4997763726860285, - "enthalpy_of_reaction_pred": 75.84758369595511, - "enthalpy_of_reaction_ref": 74.83687314618146, - "enthalpy_of_reaction_abs_error": 1.0107105497736484 - }, - "002981": { - "activation_energy_pred": 66.14143506975961, - "activation_energy_ref": 70.15638343853061, - "activation_energy_abs_error": 4.014948368771002, - "enthalpy_of_reaction_pred": -10.314190419478109, - "enthalpy_of_reaction_ref": -8.254051174793858, - "enthalpy_of_reaction_abs_error": 2.060139244684251 - }, - "009767": { - "activation_energy_pred": 66.09639493693248, - "activation_energy_ref": 68.96885939018102, - "activation_energy_abs_error": 2.87246445324854, - "enthalpy_of_reaction_pred": -4.661653748538811, - "enthalpy_of_reaction_ref": -4.911606333072996, - "enthalpy_of_reaction_abs_error": 0.249952584534185 - }, - "011798": { - "activation_energy_pred": 88.63898142139078, - "activation_energy_ref": 88.87251571833622, - "activation_energy_abs_error": 0.23353429694543593, - "enthalpy_of_reaction_pred": 28.24016328822472, - "enthalpy_of_reaction_ref": 28.968931013485417, - "enthalpy_of_reaction_abs_error": 0.7287677252606954 - }, - "004078": { - "activation_energy_pred": 90.75586766467313, - "activation_energy_ref": 93.44482285931008, - "activation_energy_abs_error": 2.6889551946369465, - "enthalpy_of_reaction_pred": 35.09752351249335, - "enthalpy_of_reaction_ref": 36.530208491225494, - "enthalpy_of_reaction_abs_error": 1.4326849787321407 - }, - "005996": { - "activation_energy_pred": 79.78859531911439, - "activation_energy_ref": 93.46185867421445, - "activation_energy_abs_error": 13.673263355100062, - "enthalpy_of_reaction_pred": -7.746902847808087, - "enthalpy_of_reaction_ref": -6.668602550169453, - "enthalpy_of_reaction_abs_error": 1.0783002976386342 - }, - "004844": { - "activation_energy_pred": 69.68834553059423, - "activation_energy_ref": 71.81650568783516, - "activation_energy_abs_error": 2.128160157240927, - "enthalpy_of_reaction_pred": 11.609094238490798, - "enthalpy_of_reaction_ref": 12.45471433736384, - "enthalpy_of_reaction_abs_error": 0.8456200988730416 - }, - "008473": { - "activation_energy_pred": 79.20307359224535, - "activation_energy_ref": 79.07115782587789, - "activation_energy_abs_error": 0.13191576636745594, - "enthalpy_of_reaction_pred": 66.6368765309744, - "enthalpy_of_reaction_ref": 64.09319020961993, - "enthalpy_of_reaction_abs_error": 2.543686321354471 - }, - "002149": { - "activation_energy_pred": 62.29050371228368, - "activation_energy_ref": 63.7022961237526, - "activation_energy_abs_error": 1.411792411468923, - "enthalpy_of_reaction_pred": 13.86110088028363, - "enthalpy_of_reaction_ref": 12.640535636339337, - "enthalpy_of_reaction_abs_error": 1.2205652439442929 - }, - "002975": { - "activation_energy_pred": 113.61373507900862, - "activation_energy_ref": 117.34212817449588, - "activation_energy_abs_error": 3.728393095487263, - "enthalpy_of_reaction_pred": 82.46848322285223, - "enthalpy_of_reaction_ref": 83.8403364563128, - "enthalpy_of_reaction_abs_error": 1.3718532334605698 - }, - "008641": { - "activation_energy_pred": 126.29253247234738, - "activation_energy_ref": 144.33445392758586, - "activation_energy_abs_error": 18.04192145523848, - "enthalpy_of_reaction_pred": 102.91670353041263, - "enthalpy_of_reaction_ref": 107.95421963042463, - "enthalpy_of_reaction_abs_error": 5.037516100011999 - }, - "009793": { - "activation_energy_pred": 76.72586628622958, - "activation_energy_ref": 76.53225941862911, - "activation_energy_abs_error": 0.1936068676004652, - "enthalpy_of_reaction_pred": 58.64225295255892, - "enthalpy_of_reaction_ref": 58.00921575020766, - "enthalpy_of_reaction_abs_error": 0.6330372023512609 - }, - "007609": { - "activation_energy_pred": 121.58583859098144, - "activation_energy_ref": 126.0680217150366, - "activation_energy_abs_error": 4.482183124055155, - "enthalpy_of_reaction_pred": 44.950052570406115, - "enthalpy_of_reaction_ref": 45.41894230313483, - "enthalpy_of_reaction_abs_error": 0.46888973272871226 - }, - "005962": { - "activation_energy_pred": 97.5907078225573, - "activation_energy_ref": 99.5893057960784, - "activation_energy_abs_error": 1.9985979735211004, - "enthalpy_of_reaction_pred": 76.51192565527163, - "enthalpy_of_reaction_ref": 78.19897327813669, - "enthalpy_of_reaction_abs_error": 1.687047622865066 - }, - "008225": { - "activation_energy_pred": 101.61053967816406, - "activation_energy_ref": 100.65465739392675, - "activation_energy_abs_error": 0.9558822842373047, - "enthalpy_of_reaction_pred": 25.853036247892305, - "enthalpy_of_reaction_ref": 21.10144417214906, - "enthalpy_of_reaction_abs_error": 4.751592075743247 - }, - "011308": { - "activation_energy_pred": 92.15211178260506, - "activation_energy_ref": 92.52207811814151, - "activation_energy_abs_error": 0.3699663355364464, - "enthalpy_of_reaction_pred": 65.82615413991152, - "enthalpy_of_reaction_ref": 60.45698058337439, - "enthalpy_of_reaction_abs_error": 5.369173556537135 - }, - "000874": { - "activation_energy_pred": 98.41269024679787, - "activation_energy_ref": 100.74175457621459, - "activation_energy_abs_error": 2.329064329416724, - "enthalpy_of_reaction_pred": 54.633681130129844, - "enthalpy_of_reaction_ref": 56.2506445471372, - "enthalpy_of_reaction_abs_error": 1.616963417007355 - }, - "000048": { - "activation_energy_pred": 46.45889702040586, - "activation_energy_ref": 47.62728216033429, - "activation_energy_abs_error": 1.1683851399284322, - "enthalpy_of_reaction_pred": 4.076132021669764, - "enthalpy_of_reaction_ref": 4.254601741471561, - "enthalpy_of_reaction_abs_error": 0.1784697198017966 - }, - "005708": { - "activation_energy_pred": 74.4963797108503, - "activation_energy_ref": 72.42587064040708, - "activation_energy_abs_error": 2.0705090704432223, - "enthalpy_of_reaction_pred": 24.65947272774065, - "enthalpy_of_reaction_ref": 18.135865630727494, - "enthalpy_of_reaction_abs_error": 6.523607097013155 - }, - "011906": { - "activation_energy_pred": 108.56924020135193, - "activation_energy_ref": 112.31097005860647, - "activation_energy_abs_error": 3.7417298572545405, - "enthalpy_of_reaction_pred": 86.34193464674172, - "enthalpy_of_reaction_ref": 85.64115674118511, - "enthalpy_of_reaction_abs_error": 0.7007779055566061 - }, - "008017": { - "activation_energy_pred": 89.33710348035675, - "activation_energy_ref": 91.33246396132745, - "activation_energy_abs_error": 1.995360480970703, - "enthalpy_of_reaction_pred": 82.37840295716887, - "enthalpy_of_reaction_ref": 86.1108038907114, - "enthalpy_of_reaction_abs_error": 3.7324009335425217 - }, - "007863": { - "activation_energy_pred": 68.30336144589819, - "activation_energy_ref": 70.29674167773919, - "activation_energy_abs_error": 1.9933802318410017, - "enthalpy_of_reaction_pred": -7.183901187352603, - "enthalpy_of_reaction_ref": -7.560748738236725, - "enthalpy_of_reaction_abs_error": 0.37684755088412203 - }, - "004627": { - "activation_energy_pred": 67.49263905486441, - "activation_energy_ref": 67.90911327154026, - "activation_energy_abs_error": 0.4164742166758515, - "enthalpy_of_reaction_pred": 37.22566978901159, - "enthalpy_of_reaction_ref": 33.00107281070086, - "enthalpy_of_reaction_abs_error": 4.2245969783107284 - }, - "001355": { - "activation_energy_pred": 97.08400632813573, - "activation_energy_ref": 98.65398061994347, - "activation_energy_abs_error": 1.569974291807739, - "enthalpy_of_reaction_pred": 26.83265913708601, - "enthalpy_of_reaction_ref": 27.295671979372855, - "enthalpy_of_reaction_abs_error": 0.4630128422868438 - }, - "000287": { - "activation_energy_pred": 68.76502280746354, - "activation_energy_ref": 68.81979219827917, - "activation_energy_abs_error": 0.05476939081563614, - "enthalpy_of_reaction_pred": 16.05680735607166, - "enthalpy_of_reaction_ref": 17.214190102909924, - "enthalpy_of_reaction_abs_error": 1.157382746838266 - }, - "010829": { - "activation_energy_pred": 92.87275390798459, - "activation_energy_ref": 95.07395605646889, - "activation_energy_abs_error": 2.201202148484299, - "enthalpy_of_reaction_pred": 15.26860503142234, - "enthalpy_of_reaction_ref": 15.391330368292984, - "enthalpy_of_reaction_abs_error": 0.12272533687064424 - }, - "003402": { - "activation_energy_pred": 81.55642053292831, - "activation_energy_ref": 82.2589599287603, - "activation_energy_abs_error": 0.702539395831991, - "enthalpy_of_reaction_pred": 43.88034941555816, - "enthalpy_of_reaction_ref": 43.193228027026635, - "enthalpy_of_reaction_abs_error": 0.6871213885315228 - }, - "009138": { - "activation_energy_pred": 90.6545273658121, - "activation_energy_ref": 92.53183469784562, - "activation_energy_abs_error": 1.8773073320335243, - "enthalpy_of_reaction_pred": -17.94849293518928, - "enthalpy_of_reaction_ref": -16.831094076973386, - "enthalpy_of_reaction_abs_error": 1.1173988582158927 - }, - "010015": { - "activation_energy_pred": 76.61326595416176, - "activation_energy_ref": 84.47874580931966, - "activation_energy_abs_error": 7.865479855157901, - "enthalpy_of_reaction_pred": -11.327593408263056, - "enthalpy_of_reaction_ref": -2.232894239219604, - "enthalpy_of_reaction_abs_error": 9.094699169043452 - }, - "006170": { - "activation_energy_pred": 107.56709724574466, - "activation_energy_ref": 111.34169524058234, - "activation_energy_abs_error": 3.774597994837677, - "enthalpy_of_reaction_pred": 76.30924505752046, - "enthalpy_of_reaction_ref": 77.86034100319375, - "enthalpy_of_reaction_abs_error": 1.5510959456732962 - }, - "009904": { - "activation_energy_pred": 80.93711870643892, - "activation_energy_ref": 81.66468118192279, - "activation_energy_abs_error": 0.7275624754838645, - "enthalpy_of_reaction_pred": 70.24008715787204, - "enthalpy_of_reaction_ref": 69.70338204398286, - "enthalpy_of_reaction_abs_error": 0.5367051138891838 - }, - "003630": { - "activation_energy_pred": 76.83846661832649, - "activation_energy_ref": 80.88287600467447, - "activation_energy_abs_error": 4.044409386347979, - "enthalpy_of_reaction_pred": 71.89531203955994, - "enthalpy_of_reaction_ref": 76.14484280184843, - "enthalpy_of_reaction_abs_error": 4.249530762288487 - }, - "007290": { - "activation_energy_pred": 102.28614167071646, - "activation_energy_ref": 112.61193250195356, - "activation_energy_abs_error": 10.3257908312371, - "enthalpy_of_reaction_pred": 71.81649180711247, - "enthalpy_of_reaction_ref": 73.19430478350841, - "enthalpy_of_reaction_abs_error": 1.3778129763959441 - }, - "010227": { - "activation_energy_pred": 106.27219342673197, - "activation_energy_ref": 106.55600645998493, - "activation_energy_abs_error": 0.2838130332529545, - "enthalpy_of_reaction_pred": 78.57251173254917, - "enthalpy_of_reaction_ref": 74.52618430630537, - "enthalpy_of_reaction_abs_error": 4.046327426243806 - }, - "006342": { - "activation_energy_pred": 106.94779541925527, - "activation_energy_ref": 110.96876411474659, - "activation_energy_abs_error": 4.0209686954913195, - "enthalpy_of_reaction_pred": 55.12912259137374, - "enthalpy_of_reaction_ref": 57.54681426411844, - "enthalpy_of_reaction_abs_error": 2.417691672744695 - }, - "000889": { - "activation_energy_pred": 89.44970381245366, - "activation_energy_ref": 95.76049833360594, - "activation_energy_abs_error": 6.310794521152275, - "enthalpy_of_reaction_pred": 77.1424875149969, - "enthalpy_of_reaction_ref": 76.12097460139194, - "enthalpy_of_reaction_abs_error": 1.0215129136049654 - }, - "004415": { - "activation_energy_pred": 69.19290406943765, - "activation_energy_ref": 72.29033863914083, - "activation_energy_abs_error": 3.097434569703182, - "enthalpy_of_reaction_pred": 50.872830038366374, - "enthalpy_of_reaction_ref": 53.63321759909741, - "enthalpy_of_reaction_abs_error": 2.760387560731033 - }, - "001167": { - "activation_energy_pred": 88.45882089005318, - "activation_energy_ref": 90.98767920720275, - "activation_energy_abs_error": 2.52885831714957, - "enthalpy_of_reaction_pred": 86.88241624078364, - "enthalpy_of_reaction_ref": 88.64904711541021, - "enthalpy_of_reaction_abs_error": 1.7666308746265713 - }, - "002386": { - "activation_energy_pred": 81.20735950343078, - "activation_energy_ref": 83.17262140795356, - "activation_energy_abs_error": 1.9652619045227766, - "enthalpy_of_reaction_pred": 59.1489544469805, - "enthalpy_of_reaction_ref": 48.66320249810815, - "enthalpy_of_reaction_abs_error": 10.485751948872348 - }, - "003254": { - "activation_energy_pred": 87.65935853219707, - "activation_energy_ref": 87.9319048417965, - "activation_energy_abs_error": 0.27254630959942006, - "enthalpy_of_reaction_pred": 70.87064901753911, - "enthalpy_of_reaction_ref": 71.32102303300053, - "enthalpy_of_reaction_abs_error": 0.45037401546142064 - }, - "011791": { - "activation_energy_pred": 77.82934954075608, - "activation_energy_ref": 99.84986497668433, - "activation_energy_abs_error": 22.020515435928246, - "enthalpy_of_reaction_pred": 62.71838497425779, - "enthalpy_of_reaction_ref": 71.96585500796209, - "enthalpy_of_reaction_abs_error": 9.247470033704303 - }, - "006726": { - "activation_energy_pred": 152.16808878665324, - "activation_energy_ref": 161.68335619065329, - "activation_energy_abs_error": 9.515267404000042, - "enthalpy_of_reaction_pred": 34.29806115466636, - "enthalpy_of_reaction_ref": 34.94692251519882, - "enthalpy_of_reaction_abs_error": 0.6488613605324645 - }, - "010643": { - "activation_energy_pred": 106.02447269609547, - "activation_energy_ref": 117.37564301496604, - "activation_energy_abs_error": 11.351170318870572, - "enthalpy_of_reaction_pred": 11.327593408263056, - "enthalpy_of_reaction_ref": 11.79277664294932, - "enthalpy_of_reaction_abs_error": 0.46518323468626477 - }, - "004071": { - "activation_energy_pred": 72.21059296943713, - "activation_energy_ref": 74.54024792261771, - "activation_energy_abs_error": 2.3296549531805795, - "enthalpy_of_reaction_pred": 29.39994670872693, - "enthalpy_of_reaction_ref": 31.389058698929148, - "enthalpy_of_reaction_abs_error": 1.9891119902022183 - }, - "001503": { - "activation_energy_pred": 83.21164541464532, - "activation_energy_ref": 86.18892091076123, - "activation_energy_abs_error": 2.977275496115908, - "enthalpy_of_reaction_pred": 64.24974949064199, - "enthalpy_of_reaction_ref": 63.343049912306014, - "enthalpy_of_reaction_abs_error": 0.9066995783359744 - }, - "004243": { - "activation_energy_pred": 64.38486988918157, - "activation_energy_ref": 63.92045091392356, - "activation_energy_abs_error": 0.46441897525801323, - "enthalpy_of_reaction_pred": 0.6756019925524015, - "enthalpy_of_reaction_ref": 0.9554867411206942, - "enthalpy_of_reaction_abs_error": 0.2798847485682927 - }, - "005391": { - "activation_energy_pred": 55.489443654048955, - "activation_energy_ref": 56.379725814040285, - "activation_energy_abs_error": 0.8902821599913295, - "enthalpy_of_reaction_pred": 35.27768404386006, - "enthalpy_of_reaction_ref": 36.58286180527648, - "enthalpy_of_reaction_abs_error": 1.3051777614164166 - }, - "001731": { - "activation_energy_pred": 116.96922497529886, - "activation_energy_ref": 119.96704275350203, - "activation_energy_abs_error": 2.9978177782031707, - "enthalpy_of_reaction_pred": 87.85077909677057, - "enthalpy_of_reaction_ref": 96.22351415146841, - "enthalpy_of_reaction_abs_error": 8.372735054697841 - }, - "003066": { - "activation_energy_pred": 89.51726401169435, - "activation_energy_ref": 92.59196798733319, - "activation_energy_abs_error": 3.0747039756388403, - "enthalpy_of_reaction_pred": 13.331879319477594, - "enthalpy_of_reaction_ref": 13.839218622539192, - "enthalpy_of_reaction_abs_error": 0.5073393030615989 - }, - "006514": { - "activation_energy_pred": 97.64700798862032, - "activation_energy_ref": 99.41652326504118, - "activation_energy_abs_error": 1.7695152764208615, - "enthalpy_of_reaction_pred": 0.9233227231306955, - "enthalpy_of_reaction_ref": 1.9120075550163165, - "enthalpy_of_reaction_abs_error": 0.988684831885621 - }, - "002988": { - "activation_energy_pred": 75.87010376236867, - "activation_energy_ref": 78.62217343310476, - "activation_energy_abs_error": 2.752069670736091, - "enthalpy_of_reaction_pred": 39.45515636441996, - "enthalpy_of_reaction_ref": 38.30337462289026, - "enthalpy_of_reaction_abs_error": 1.1517817415297031 - }, - "010471": { - "activation_energy_pred": 98.4577303796541, - "activation_energy_ref": 101.29027307487559, - "activation_energy_abs_error": 2.832542695221491, - "enthalpy_of_reaction_pred": 7.093820921698352, - "enthalpy_of_reaction_ref": 2.5986492924857885, - "enthalpy_of_reaction_abs_error": 4.495171629212564 - }, - "002372": { - "activation_energy_pred": 88.18858009303221, - "activation_energy_ref": 90.87084541877266, - "activation_energy_abs_error": 2.6822653257404454, - "enthalpy_of_reaction_pred": 83.07652501613484, - "enthalpy_of_reaction_ref": 87.27159754253807, - "enthalpy_of_reaction_abs_error": 4.195072526403237 - }, - "008648": { - "activation_energy_pred": 101.3402988811431, - "activation_energy_ref": 105.30578662455082, - "activation_energy_abs_error": 3.9654877434077207, - "enthalpy_of_reaction_pred": 92.91779404081171, - "enthalpy_of_reaction_ref": 99.06386119642411, - "enthalpy_of_reaction_abs_error": 6.1460671556124 - }, - "011765": { - "activation_energy_pred": 120.09951420739526, - "activation_energy_ref": 121.65898261853727, - "activation_energy_abs_error": 1.5594684111420065, - "enthalpy_of_reaction_pred": -10.944752279174281, - "enthalpy_of_reaction_ref": -20.238937137968605, - "enthalpy_of_reaction_abs_error": 9.294184858794324 - }, - "007600": { - "activation_energy_pred": 78.30227093549911, - "activation_energy_ref": 81.71664749857155, - "activation_energy_abs_error": 3.4143765630724374, - "enthalpy_of_reaction_pred": 51.41331163237919, - "enthalpy_of_reaction_ref": 50.95805984432809, - "enthalpy_of_reaction_abs_error": 0.45525178805110045 - }, - "004085": { - "activation_energy_pred": 91.74675058707362, - "activation_energy_ref": 93.40542273322353, - "activation_energy_abs_error": 1.658672146149911, - "enthalpy_of_reaction_pred": 52.76451561745489, - "enthalpy_of_reaction_ref": 54.24180513023748, - "enthalpy_of_reaction_abs_error": 1.4772895127825905 - }, - "005157": { - "activation_energy_pred": 99.49365343488171, - "activation_energy_ref": 103.32812055939576, - "activation_energy_abs_error": 3.834467124514049, - "enthalpy_of_reaction_pred": 23.803710203850642, - "enthalpy_of_reaction_ref": 25.09509447682649, - "enthalpy_of_reaction_abs_error": 1.2913842729758471 - }, - "000425": { - "activation_energy_pred": 105.16871017223457, - "activation_energy_ref": 106.52960017201258, - "activation_energy_abs_error": 1.36088999977801, - "enthalpy_of_reaction_pred": 70.45402778882999, - "enthalpy_of_reaction_ref": 63.93058067350648, - "enthalpy_of_reaction_abs_error": 6.523447115323506 - }, - "005365": { - "activation_energy_pred": 81.09475917133386, - "activation_energy_ref": 84.12129377294332, - "activation_energy_abs_error": 3.0265346016094554, - "enthalpy_of_reaction_pred": 28.98332548001781, - "enthalpy_of_reaction_ref": 33.14923325148993, - "enthalpy_of_reaction_abs_error": 4.165907771472121 - }, - "000617": { - "activation_energy_pred": 87.5242381336866, - "activation_energy_ref": 85.0679581076256, - "activation_energy_abs_error": 2.4562800260609947, - "enthalpy_of_reaction_pred": 33.72379946100409, - "enthalpy_of_reaction_ref": 35.88504355974146, - "enthalpy_of_reaction_abs_error": 2.1612440987373702 - }, - "002140": { - "activation_energy_pred": 106.373533725593, - "activation_energy_ref": 110.86573396547465, - "activation_energy_abs_error": 4.49220023988164, - "enthalpy_of_reaction_pred": 70.83686891791876, - "enthalpy_of_reaction_ref": 69.87953693640884, - "enthalpy_of_reaction_abs_error": 0.9573319815099239 - }, - "003092": { - "activation_energy_pred": 81.45508023403818, - "activation_energy_ref": 82.45162879911368, - "activation_energy_abs_error": 0.9965485650754999, - "enthalpy_of_reaction_pred": 61.65994185258751, - "enthalpy_of_reaction_ref": 59.53185249856324, - "enthalpy_of_reaction_abs_error": 2.1280893540242687 - }, - "011557": { - "activation_energy_pred": 87.17517710421816, - "activation_energy_ref": 87.81190112663899, - "activation_energy_abs_error": 0.6367240224208217, - "enthalpy_of_reaction_pred": 64.83527121754014, - "enthalpy_of_reaction_ref": 67.00440710529801, - "enthalpy_of_reaction_abs_error": 2.169135887757875 - }, - "010485": { - "activation_energy_pred": 90.01270547288004, - "activation_energy_ref": 92.31329913495574, - "activation_energy_abs_error": 2.3005936620756984, - "enthalpy_of_reaction_pred": 15.426245496346382, - "enthalpy_of_reaction_ref": 15.806980517751072, - "enthalpy_of_reaction_abs_error": 0.3807350214046892 - }, - "007432": { - "activation_energy_pred": 80.88081854037591, - "activation_energy_ref": 81.94502818278852, - "activation_energy_abs_error": 1.0642096424126066, - "enthalpy_of_reaction_pred": 67.88674021715997, - "enthalpy_of_reaction_ref": 67.77319579120376, - "enthalpy_of_reaction_abs_error": 0.1135444259562064 - }, - "005701": { - "activation_energy_pred": 84.52906930010067, - "activation_energy_ref": 87.54906145116547, - "activation_energy_abs_error": 3.0199921510647982, - "enthalpy_of_reaction_pred": 51.84119289429509, - "enthalpy_of_reaction_ref": 53.238467718678294, - "enthalpy_of_reaction_abs_error": 1.397274824383203 - }, - "000273": { - "activation_energy_pred": 74.8679608067614, - "activation_energy_ref": 76.22025180485798, - "activation_energy_abs_error": 1.3522909980965778, - "enthalpy_of_reaction_pred": 15.077184466877952, - "enthalpy_of_reaction_ref": 14.410635066538816, - "enthalpy_of_reaction_abs_error": 0.6665494003391359 - }, - "002524": { - "activation_energy_pred": 66.47923606605036, - "activation_energy_ref": 65.69233780479408, - "activation_energy_abs_error": 0.7868982612562831, - "enthalpy_of_reaction_pred": 8.084703844069736, - "enthalpy_of_reaction_ref": 8.842289452906698, - "enthalpy_of_reaction_abs_error": 0.7575856088369619 - }, - "008822": { - "activation_energy_pred": 86.54461524452199, - "activation_energy_ref": 88.48859263502527, - "activation_energy_abs_error": 1.943977390503278, - "enthalpy_of_reaction_pred": 51.81867282791063, - "enthalpy_of_reaction_ref": 49.58313976204954, - "enthalpy_of_reaction_abs_error": 2.235533065861091 - }, - "007056": { - "activation_energy_pred": 123.1397231738083, - "activation_energy_ref": 125.52288398632663, - "activation_energy_abs_error": 2.3831608125183266, - "enthalpy_of_reaction_pred": 47.539860208460595, - "enthalpy_of_reaction_ref": 49.77018344934913, - "enthalpy_of_reaction_abs_error": 2.230323240888538 - }, - "006184": { - "activation_energy_pred": 50.703929540206445, - "activation_energy_ref": 53.58431547382497, - "activation_energy_abs_error": 2.880385933618527, - "enthalpy_of_reaction_pred": 32.59779614009312, - "enthalpy_of_reaction_ref": 33.794236975809326, - "enthalpy_of_reaction_abs_error": 1.1964408357162029 - }, - "011133": { - "activation_energy_pred": 89.6749044766184, - "activation_energy_ref": 90.8620754093863, - "activation_energy_abs_error": 1.1871709327679127, - "enthalpy_of_reaction_pred": 2.0268059776281007, - "enthalpy_of_reaction_ref": 0.8987600749533158, - "enthalpy_of_reaction_abs_error": 1.1280459026747849 - }, - "002716": { - "activation_energy_pred": 107.87111814241507, - "activation_energy_ref": 112.27260714277509, - "activation_energy_abs_error": 4.401489000360016, - "enthalpy_of_reaction_pred": 17.453051473974483, - "enthalpy_of_reaction_ref": 16.317937681189505, - "enthalpy_of_reaction_abs_error": 1.1351137927849777 - }, - "007264": { - "activation_energy_pred": 89.31458341394318, - "activation_energy_ref": 90.66620235028677, - "activation_energy_abs_error": 1.3516189363435842, - "enthalpy_of_reaction_pred": 74.33873924595537, - "enthalpy_of_reaction_ref": 47.42865458573215, - "enthalpy_of_reaction_abs_error": 26.91008466022322 - }, - "011301": { - "activation_energy_pred": 49.76934678386897, - "activation_energy_ref": 49.28057867556345, - "activation_energy_abs_error": 0.4887681083055213, - "enthalpy_of_reaction_pred": 1.4863243835861795, - "enthalpy_of_reaction_ref": -1.522858196432935, - "enthalpy_of_reaction_abs_error": 3.0091825800191145 - }, - "005533": { - "activation_energy_pred": 82.86258438517689, - "activation_energy_ref": 85.68346386766643, - "activation_energy_abs_error": 2.820879482489545, - "enthalpy_of_reaction_pred": 35.44658454199089, - "enthalpy_of_reaction_ref": 35.218236768530915, - "enthalpy_of_reaction_abs_error": 0.2283477734599728 - }, - "001193": { - "activation_energy_pred": 71.81649180711247, - "activation_energy_ref": 70.95267837375286, - "activation_energy_abs_error": 0.8638134333596099, - "enthalpy_of_reaction_pred": 3.7045509257586673, - "enthalpy_of_reaction_ref": 3.8568326620734297, - "enthalpy_of_reaction_abs_error": 0.15228173631476238 - }, - "000041": { - "activation_energy_pred": 72.35697340115439, - "activation_energy_ref": 74.06756061533815, - "activation_energy_abs_error": 1.7105872141837608, - "enthalpy_of_reaction_pred": 24.05143093445804, - "enthalpy_of_reaction_ref": 23.532496169616934, - "enthalpy_of_reaction_abs_error": 0.5189347648411058 - }, - "009563": { - "activation_energy_pred": 82.6711638206034, - "activation_energy_ref": 83.43435177218635, - "activation_energy_abs_error": 0.7631879515829496, - "enthalpy_of_reaction_pred": 82.19824242583127, - "enthalpy_of_reaction_ref": 81.49147501925472, - "enthalpy_of_reaction_abs_error": 0.7067674065765459 - }, - "003059": { - "activation_energy_pred": 102.59016256738687, - "activation_energy_ref": 102.04473797904211, - "activation_energy_abs_error": 0.5454245883447584, - "enthalpy_of_reaction_pred": 55.68086421859334, - "enthalpy_of_reaction_ref": 54.29059317425708, - "enthalpy_of_reaction_abs_error": 1.3902710443362594 - }, - "003865": { - "activation_energy_pred": 49.814386916696094, - "activation_energy_ref": 53.410143385786796, - "activation_energy_abs_error": 3.595756469090702, - "enthalpy_of_reaction_pred": 37.76615138302441, - "enthalpy_of_reaction_ref": 39.20029797765892, - "enthalpy_of_reaction_abs_error": 1.4341465946345124 - }, - "004872": { - "activation_energy_pred": 97.17408659384819, - "activation_energy_ref": 100.01231763546821, - "activation_energy_abs_error": 2.83823104162002, - "enthalpy_of_reaction_pred": 18.9168557911471, - "enthalpy_of_reaction_ref": 19.642228360724403, - "enthalpy_of_reaction_abs_error": 0.7253725695773028 - }, - "009751": { - "activation_energy_pred": 74.15857871458866, - "activation_energy_ref": 74.8191681552853, - "activation_energy_abs_error": 0.6605894406966399, - "enthalpy_of_reaction_pred": 24.028910868044477, - "enthalpy_of_reaction_ref": 24.072738132352242, - "enthalpy_of_reaction_abs_error": 0.04382726430776529 - }, - "008683": { - "activation_energy_pred": 69.20416410261532, - "activation_energy_ref": 71.072877495375, - "activation_energy_abs_error": 1.8687133927596733, - "enthalpy_of_reaction_pred": 56.66048710778705, - "enthalpy_of_reaction_ref": 58.360017002240056, - "enthalpy_of_reaction_abs_error": 1.6995298944530077 - }, - "006719": { - "activation_energy_pred": 113.5011347469117, - "activation_energy_ref": 117.06481279723812, - "activation_energy_abs_error": 3.5636780503264163, - "enthalpy_of_reaction_pred": 64.97039161605062, - "enthalpy_of_reaction_ref": 63.920638852985576, - "enthalpy_of_reaction_abs_error": 1.0497527630650438 - }, - "001964": { - "activation_energy_pred": 51.143070835387334, - "activation_energy_ref": 50.17213111426099, - "activation_energy_abs_error": 0.9709397211263422, - "enthalpy_of_reaction_pred": -6.260578464192804, - "enthalpy_of_reaction_ref": -8.2918058456562, - "enthalpy_of_reaction_abs_error": 2.0312273814633954 - }, - "001158": { - "activation_energy_pred": 70.42024768920965, - "activation_energy_ref": 73.24380279176694, - "activation_energy_abs_error": 2.823555102557293, - "enthalpy_of_reaction_pred": 10.325450452670339, - "enthalpy_of_reaction_ref": 11.825935183660476, - "enthalpy_of_reaction_abs_error": 1.500484730990138 - }, - "009335": { - "activation_energy_pred": 149.5557610821852, - "activation_energy_ref": 151.99167101155035, - "activation_energy_abs_error": 2.4359099293651525, - "enthalpy_of_reaction_pred": 96.94888592965435, - "enthalpy_of_reaction_ref": 95.36567503464175, - "enthalpy_of_reaction_abs_error": 1.5832108950125985 - }, - "010218": { - "activation_energy_pred": 127.41853579322924, - "activation_energy_ref": 130.16755175220896, - "activation_energy_abs_error": 2.749015958979726, - "enthalpy_of_reaction_pred": 54.070679469703464, - "enthalpy_of_reaction_ref": 45.91630660780356, - "enthalpy_of_reaction_abs_error": 8.154372861899901 - }, - "010816": { - "activation_energy_pred": 104.48184814647539, - "activation_energy_ref": 107.1378976055421, - "activation_energy_abs_error": 2.6560494590667076, - "enthalpy_of_reaction_pred": 65.74733390746405, - "enthalpy_of_reaction_ref": 67.46132999460679, - "enthalpy_of_reaction_abs_error": 1.713996087142732 - }, - "006973": { - "activation_energy_pred": 106.88023521998548, - "activation_energy_ref": 108.93774744702387, - "activation_energy_abs_error": 2.057512227038387, - "enthalpy_of_reaction_pred": 13.354399385891156, - "enthalpy_of_reaction_ref": 11.956013876799261, - "enthalpy_of_reaction_abs_error": 1.398385509091895 - }, - "009107": { - "activation_energy_pred": 98.59285077816457, - "activation_energy_ref": 102.47682128328597, - "activation_energy_abs_error": 3.883970505121397, - "enthalpy_of_reaction_pred": 63.46154716605088, - "enthalpy_of_reaction_ref": 63.388190243946156, - "enthalpy_of_reaction_abs_error": 0.07335692210472189 - }, - "004618": { - "activation_energy_pred": 94.4604185904609, - "activation_energy_ref": 95.07405426166952, - "activation_energy_abs_error": 0.6136356712086126, - "enthalpy_of_reaction_pred": 68.9114032392099, - "enthalpy_of_reaction_ref": 66.0738018041593, - "enthalpy_of_reaction_abs_error": 2.837601435050601 - }, - "001990": { - "activation_energy_pred": 63.866908361553214, - "activation_energy_ref": 67.4791247821122, - "activation_energy_abs_error": 3.6122164205589797, - "enthalpy_of_reaction_pred": 6.575859394069994, - "enthalpy_of_reaction_ref": 7.76688797751558, - "enthalpy_of_reaction_abs_error": 1.1910285834455863 - }, - "000842": { - "activation_energy_pred": 83.38054591277614, - "activation_energy_ref": 84.22252096197917, - "activation_energy_abs_error": 0.8419750492030289, - "enthalpy_of_reaction_pred": 19.00693605680135, - "enthalpy_of_reaction_ref": 17.423199005570496, - "enthalpy_of_reaction_abs_error": 1.5837370512308553 - }, - "008213": { - "activation_energy_pred": 60.46637833240675, - "activation_energy_ref": 64.63899686341756, - "activation_energy_abs_error": 4.172618531010812, - "enthalpy_of_reaction_pred": 2.882568501489004, - "enthalpy_of_reaction_ref": 1.1833931536821183, - "enthalpy_of_reaction_abs_error": 1.6991753478068858 - }, - "002729": { - "activation_energy_pred": 57.69641016301466, - "activation_energy_ref": 54.82337417511735, - "activation_energy_abs_error": 2.8730359878973104, - "enthalpy_of_reaction_pred": 52.55057498649694, - "enthalpy_of_reaction_ref": 51.42342210825882, - "enthalpy_of_reaction_abs_error": 1.127152878238121 - }, - "006389": { - "activation_energy_pred": 66.7044367302442, - "activation_energy_ref": 72.61687309661647, - "activation_energy_abs_error": 5.912436366372276, - "enthalpy_of_reaction_pred": 17.723292270995444, - "enthalpy_of_reaction_ref": 23.285457997902995, - "enthalpy_of_reaction_abs_error": 5.562165726907551 - }, - "008021": { - "activation_energy_pred": 76.72586628625868, - "activation_energy_ref": 72.00522620597621, - "activation_energy_abs_error": 4.720640080282465, - "enthalpy_of_reaction_pred": -5.13457514331094, - "enthalpy_of_reaction_ref": -6.1609748891496565, - "enthalpy_of_reaction_abs_error": 1.0263997458387166 - }, - "007855": { - "activation_energy_pred": 62.1553833137732, - "activation_energy_ref": 62.93927337115747, - "activation_energy_abs_error": 0.7838900573842693, - "enthalpy_of_reaction_pred": 19.997818979230942, - "enthalpy_of_reaction_ref": 19.62297762578237, - "enthalpy_of_reaction_abs_error": 0.3748413534485735 - }, - "006987": { - "activation_energy_pred": 84.49528920048033, - "activation_energy_ref": 84.15891698049381, - "activation_energy_abs_error": 0.3363722199865151, - "enthalpy_of_reaction_pred": 91.34138939157128, - "enthalpy_of_reaction_ref": 78.71517271827906, - "enthalpy_of_reaction_abs_error": 12.62621667329222 - }, - "011930": { - "activation_energy_pred": 70.28512729069917, - "activation_energy_ref": 71.99596052692505, - "activation_energy_abs_error": 1.7108332362258807, - "enthalpy_of_reaction_pred": 48.15916203497909, - "enthalpy_of_reaction_ref": 51.78818456703448, - "enthalpy_of_reaction_abs_error": 3.6290225320553873 - }, - "007069": { - "activation_energy_pred": 121.56331852456788, - "activation_energy_ref": 123.77877166779945, - "activation_energy_abs_error": 2.2154531432315707, - "enthalpy_of_reaction_pred": 95.86792274157051, - "enthalpy_of_reaction_ref": 95.08848948907689, - "enthalpy_of_reaction_abs_error": 0.7794332524936181 - }, - "009597": { - "activation_energy_pred": 85.05829086090671, - "activation_energy_ref": 87.56078715555486, - "activation_energy_abs_error": 2.5024962946481537, - "enthalpy_of_reaction_pred": 76.5231856884784, - "enthalpy_of_reaction_ref": 77.01920549760689, - "enthalpy_of_reaction_abs_error": 0.49601980912848376 - }, - "008445": { - "activation_energy_pred": 57.381129233166575, - "activation_energy_ref": 60.696603601420065, - "activation_energy_abs_error": 3.31547436825349, - "enthalpy_of_reaction_pred": -10.67451148215332, - "enthalpy_of_reaction_ref": -8.900064624584047, - "enthalpy_of_reaction_abs_error": 1.7744468575692736 - }, - "011568": { - "activation_energy_pred": 95.64272207737667, - "activation_energy_ref": 100.07485993366572, - "activation_energy_abs_error": 4.432137856289046, - "enthalpy_of_reaction_pred": 25.875556314305868, - "enthalpy_of_reaction_ref": 26.54993428834132, - "enthalpy_of_reaction_abs_error": 0.6743779740354512 - }, - "002943": { - "activation_energy_pred": 88.24488025906612, - "activation_energy_ref": 89.6167923163157, - "activation_energy_abs_error": 1.371912057249574, - "enthalpy_of_reaction_pred": 33.36347839832888, - "enthalpy_of_reaction_ref": 33.77342462079832, - "enthalpy_of_reaction_abs_error": 0.40994622246944346 - }, - "003891": { - "activation_energy_pred": 44.961312603612896, - "activation_energy_ref": 46.224063974572346, - "activation_energy_abs_error": 1.2627513709594496, - "enthalpy_of_reaction_pred": 11.935635201545665, - "enthalpy_of_reaction_ref": 12.802306694327854, - "enthalpy_of_reaction_abs_error": 0.8666714927821886 - }, - "004288": { - "activation_energy_pred": 63.484067232435336, - "activation_energy_ref": 65.75880856320146, - "activation_energy_abs_error": 2.274741330766119, - "enthalpy_of_reaction_pred": -3.9072315235389397, - "enthalpy_of_reaction_ref": -2.6338525098981336, - "enthalpy_of_reaction_abs_error": 1.273379013640806 - }, - "000628": { - "activation_energy_pred": 128.1166578521952, - "activation_energy_ref": 139.146914055862, - "activation_energy_abs_error": 11.030256203666795, - "enthalpy_of_reaction_pred": 52.404194554750575, - "enthalpy_of_reaction_ref": 48.9180533507315, - "enthalpy_of_reaction_abs_error": 3.486141204019077 - }, - "005168": { - "activation_energy_pred": 88.04219966131495, - "activation_energy_ref": 89.40671313353232, - "activation_energy_abs_error": 1.364513472217368, - "enthalpy_of_reaction_pred": 48.84602406073827, - "enthalpy_of_reaction_ref": 50.204351465479704, - "enthalpy_of_reaction_abs_error": 1.3583274047414307 - }, - "004886": { - "activation_energy_pred": 75.5435627992847, - "activation_energy_ref": 79.98273804446217, - "activation_energy_abs_error": 4.439175245177466, - "enthalpy_of_reaction_pred": -0.42788126194500364, - "enthalpy_of_reaction_ref": -0.4880233872390818, - "enthalpy_of_reaction_abs_error": 0.06014212529407814 - }, - "005954": { - "activation_energy_pred": 57.87657069435227, - "activation_energy_ref": 62.33182288717944, - "activation_energy_abs_error": 4.455252192827174, - "enthalpy_of_reaction_pred": 16.462168551573996, - "enthalpy_of_reaction_ref": 18.45151706636534, - "enthalpy_of_reaction_abs_error": 1.9893485147913452 - }, - "008677": { - "activation_energy_pred": 93.14299470500555, - "activation_energy_ref": 96.81820592505392, - "activation_energy_abs_error": 3.675211220048368, - "enthalpy_of_reaction_pred": 38.44175337557681, - "enthalpy_of_reaction_ref": 38.907461342489114, - "enthalpy_of_reaction_abs_error": 0.465707966912305 - }, - "010688": { - "activation_energy_pred": 140.11985325303976, - "activation_energy_ref": 146.82257138352725, - "activation_energy_abs_error": 6.702718130487483, - "enthalpy_of_reaction_pred": 93.09795457217842, - "enthalpy_of_reaction_ref": 91.64183923561359, - "enthalpy_of_reaction_abs_error": 1.4561153365648352 - }, - "002711": { - "activation_energy_pred": 51.07551063608844, - "activation_energy_ref": 56.61200565370382, - "activation_energy_abs_error": 5.53649501761538, - "enthalpy_of_reaction_pred": 20.15545944412588, - "enthalpy_of_reaction_ref": 10.410210922767874, - "enthalpy_of_reaction_abs_error": 9.745248521358008 - }, - "007263": { - "activation_energy_pred": 110.30328531554551, - "activation_energy_ref": 114.97827936444082, - "activation_energy_abs_error": 4.674994048895314, - "enthalpy_of_reaction_pred": 63.28138663468417, - "enthalpy_of_reaction_ref": 63.15154500922654, - "enthalpy_of_reaction_abs_error": 0.12984162545762956 - }, - "011306": { - "activation_energy_pred": 54.160759735357715, - "activation_energy_ref": 53.84769411711022, - "activation_energy_abs_error": 0.31306561824749224, - "enthalpy_of_reaction_pred": 43.59884858530131, - "enthalpy_of_reaction_ref": 42.85207692909171, - "enthalpy_of_reaction_abs_error": 0.746771656209603 - }, - "005534": { - "activation_energy_pred": 66.56931633173372, - "activation_energy_ref": 71.70722447769367, - "activation_energy_abs_error": 5.137908145959955, - "enthalpy_of_reaction_pred": 2.2520066418219358, - "enthalpy_of_reaction_ref": 5.423449226043886, - "enthalpy_of_reaction_abs_error": 3.17144258422195 - }, - "001194": { - "activation_energy_pred": 46.34629668833804, - "activation_energy_ref": 50.22556988184806, - "activation_energy_abs_error": 3.8792731935100164, - "enthalpy_of_reaction_pred": -16.40586838554009, - "enthalpy_of_reaction_ref": -14.804004614445148, - "enthalpy_of_reaction_abs_error": 1.6018637710949406 - }, - "000046": { - "activation_energy_pred": 82.82880428555654, - "activation_energy_ref": 82.5728040743852, - "activation_energy_abs_error": 0.2560002111713402, - "enthalpy_of_reaction_pred": 51.3457514331385, - "enthalpy_of_reaction_ref": 43.89933611170272, - "enthalpy_of_reaction_abs_error": 7.446415321435779 - }, - "005706": { - "activation_energy_pred": 73.50549678847892, - "activation_energy_ref": 74.00039809054579, - "activation_energy_abs_error": 0.49490130206686445, - "enthalpy_of_reaction_pred": 5.427336006745463, - "enthalpy_of_reaction_ref": 14.187486179667758, - "enthalpy_of_reaction_abs_error": 8.760150172922295 - }, - "000274": { - "activation_energy_pred": 57.27978893427644, - "activation_energy_ref": 58.49899522267515, - "activation_energy_abs_error": 1.2192062883987091, - "enthalpy_of_reaction_pred": 9.188187098567141, - "enthalpy_of_reaction_ref": 8.76262486903579, - "enthalpy_of_reaction_abs_error": 0.4255622295313515 - }, - "008019": { - "activation_energy_pred": 85.77893298631534, - "activation_energy_ref": 87.38864280155394, - "activation_energy_abs_error": 1.6097098152386025, - "enthalpy_of_reaction_pred": -1.0584431216411758, - "enthalpy_of_reaction_ref": -1.2269935771182645, - "enthalpy_of_reaction_abs_error": 0.1685504554770887 - }, - "011908": { - "activation_energy_pred": 76.47814555565128, - "activation_energy_ref": 78.82274120417424, - "activation_energy_abs_error": 2.3445956485229544, - "enthalpy_of_reaction_pred": 25.40263491953374, - "enthalpy_of_reaction_ref": 26.00355026309262, - "enthalpy_of_reaction_abs_error": 0.6009153435588814 - }, - "002523": { - "activation_energy_pred": 32.383855509135174, - "activation_energy_ref": 30.643882126925746, - "activation_energy_abs_error": 1.7399733822094277, - "enthalpy_of_reaction_pred": -2.9050885679316707, - "enthalpy_of_reaction_ref": -1.6654184290673584, - "enthalpy_of_reaction_abs_error": 1.2396701388643123 - }, - "007051": { - "activation_energy_pred": 59.970936871221056, - "activation_energy_ref": 62.941980509640416, - "activation_energy_abs_error": 2.97104363841936, - "enthalpy_of_reaction_pred": 12.949038190359715, - "enthalpy_of_reaction_ref": 12.448963275994174, - "enthalpy_of_reaction_abs_error": 0.5000749143655412 - }, - "008825": { - "activation_energy_pred": 160.05011203300091, - "activation_energy_ref": 163.76806476328056, - "activation_energy_abs_error": 3.7179527302796487, - "enthalpy_of_reaction_pred": 109.08720172898029, - "enthalpy_of_reaction_ref": 105.73419297445798, - "enthalpy_of_reaction_abs_error": 3.353008754522307 - }, - "011134": { - "activation_energy_pred": 88.39126069078338, - "activation_energy_ref": 111.16450257305405, - "activation_energy_abs_error": 22.773241882270668, - "enthalpy_of_reaction_pred": 73.75321751905722, - "enthalpy_of_reaction_ref": 90.52642468281556, - "enthalpy_of_reaction_abs_error": 16.773207163758343 - }, - "006183": { - "activation_energy_pred": 69.30550440150546, - "activation_energy_ref": 72.16273176844697, - "activation_energy_abs_error": 2.8572273669415154, - "enthalpy_of_reaction_pred": -26.843919170292793, - "enthalpy_of_reaction_ref": -25.386162853217684, - "enthalpy_of_reaction_abs_error": 1.457756317075109 - }, - "005362": { - "activation_energy_pred": 101.04753801770858, - "activation_energy_ref": 103.9978069915378, - "activation_energy_abs_error": 2.9502689738292247, - "enthalpy_of_reaction_pred": 60.488898398849415, - "enthalpy_of_reaction_ref": 60.21536233637016, - "enthalpy_of_reaction_abs_error": 0.273536062479252 - }, - "000610": { - "activation_energy_pred": 85.10333099376294, - "activation_energy_ref": 89.69397955562454, - "activation_energy_abs_error": 4.590648561861599, - "enthalpy_of_reaction_pred": -32.24873511062469, - "enthalpy_of_reaction_ref": -27.886373734043445, - "enthalpy_of_reaction_abs_error": 4.362361376581248 - }, - "002147": { - "activation_energy_pred": 87.2765174030792, - "activation_energy_ref": 92.16652938062907, - "activation_energy_abs_error": 4.890011977549875, - "enthalpy_of_reaction_pred": -7.307761552656302, - "enthalpy_of_reaction_ref": -5.9066382805176545, - "enthalpy_of_reaction_abs_error": 1.4011232721386477 - }, - "003095": { - "activation_energy_pred": 49.25138525624061, - "activation_energy_ref": 44.72700269165216, - "activation_energy_abs_error": 4.52438256458845, - "enthalpy_of_reaction_pred": -2.3646069738897495, - "enthalpy_of_reaction_ref": -5.2139396963466424, - "enthalpy_of_reaction_abs_error": 2.849332722456893 - }, - "011550": { - "activation_energy_pred": 65.46583307723631, - "activation_energy_ref": 67.19676686445018, - "activation_energy_abs_error": 1.7309337872138713, - "enthalpy_of_reaction_pred": 60.33125793392537, - "enthalpy_of_reaction_ref": 59.990473930491135, - "enthalpy_of_reaction_abs_error": 0.3407840034342371 - }, - "007435": { - "activation_energy_pred": 62.30176374549046, - "activation_energy_ref": 63.58644005781389, - "activation_energy_abs_error": 1.2846763123234268, - "enthalpy_of_reaction_pred": 40.70502005057642, - "enthalpy_of_reaction_ref": 41.0444022330048, - "enthalpy_of_reaction_abs_error": 0.3393821824283805 - }, - "010482": { - "activation_energy_pred": 80.396637112397, - "activation_energy_ref": 81.68250050503411, - "activation_energy_abs_error": 1.2858633926371112, - "enthalpy_of_reaction_pred": 75.46474256683723, - "enthalpy_of_reaction_ref": 76.92145540117053, - "enthalpy_of_reaction_abs_error": 1.4567128343333025 - }, - "002375": { - "activation_energy_pred": 73.07761552650481, - "activation_energy_ref": 75.72770313321962, - "activation_energy_abs_error": 2.6500876067148056, - "enthalpy_of_reaction_pred": 66.2089952690294, - "enthalpy_of_reaction_ref": 70.54634021353559, - "enthalpy_of_reaction_abs_error": 4.337344944506185 - }, - "011762": { - "activation_energy_pred": 110.93384717527078, - "activation_energy_ref": 112.34513939142926, - "activation_energy_abs_error": 1.411292216158472, - "enthalpy_of_reaction_pred": 101.13761828342103, - "enthalpy_of_reaction_ref": 103.92847416247241, - "enthalpy_of_reaction_abs_error": 2.790855879051378 - }, - "007607": { - "activation_energy_pred": 107.15047601700644, - "activation_energy_ref": 111.96956074051559, - "activation_energy_abs_error": 4.81908472350915, - "enthalpy_of_reaction_pred": 32.02353444643086, - "enthalpy_of_reaction_ref": 28.52268620149698, - "enthalpy_of_reaction_abs_error": 3.500848244933877 - }, - "004082": { - "activation_energy_pred": 114.06413640733808, - "activation_energy_ref": 118.17367822222877, - "activation_energy_abs_error": 4.10954181489069, - "enthalpy_of_reaction_pred": 66.27655546827009, - "enthalpy_of_reaction_ref": 66.21214793433319, - "enthalpy_of_reaction_abs_error": 0.06440753393690102 - }, - "005150": { - "activation_energy_pred": 71.1183697481465, - "activation_energy_ref": 73.70383009588113, - "activation_energy_abs_error": 2.5854603477346245, - "enthalpy_of_reaction_pred": 12.29595626424998, - "enthalpy_of_reaction_ref": 13.389525144069921, - "enthalpy_of_reaction_abs_error": 1.0935688798199408 - }, - "000422": { - "activation_energy_pred": 118.2303486946912, - "activation_energy_ref": 122.6857942173956, - "activation_energy_abs_error": 4.4554455227043945, - "enthalpy_of_reaction_pred": 0.32654096305486746, - "enthalpy_of_reaction_ref": 0.9004314463818446, - "enthalpy_of_reaction_abs_error": 0.5738904833269771 - }, - "004244": { - "activation_energy_pred": 75.35214223476942, - "activation_energy_ref": 82.3183966827055, - "activation_energy_abs_error": 6.96625444793608, - "enthalpy_of_reaction_pred": 29.816567937494256, - "enthalpy_of_reaction_ref": 29.064667055703467, - "enthalpy_of_reaction_abs_error": 0.7519008817907888 - }, - "005396": { - "activation_energy_pred": 79.58591472133412, - "activation_energy_ref": 82.04560313859838, - "activation_energy_abs_error": 2.4596884172642604, - "enthalpy_of_reaction_pred": 14.120081644097809, - "enthalpy_of_reaction_ref": 14.548328461387428, - "enthalpy_of_reaction_abs_error": 0.4282468172896188 - }, - "001736": { - "activation_energy_pred": 88.48134095646674, - "activation_energy_ref": 89.51846133437357, - "activation_energy_abs_error": 1.037120377906831, - "enthalpy_of_reaction_pred": 86.98375653967378, - "enthalpy_of_reaction_ref": 88.6752673467854, - "enthalpy_of_reaction_abs_error": 1.6915108071116265 - }, - "003061": { - "activation_energy_pred": 52.67443535180064, - "activation_energy_ref": 56.23940817464609, - "activation_energy_abs_error": 3.564972822845448, - "enthalpy_of_reaction_pred": -17.317931075464003, - "enthalpy_of_reaction_ref": -17.73645504936576, - "enthalpy_of_reaction_abs_error": 0.4185239739017561 - }, - "008489": { - "activation_energy_pred": 83.72960694224457, - "activation_energy_ref": 83.20975076564355, - "activation_energy_abs_error": 0.5198561766010243, - "enthalpy_of_reaction_pred": 32.316295309894485, - "enthalpy_of_reaction_ref": 32.95086935631116, - "enthalpy_of_reaction_abs_error": 0.6345740464166738 - }, - "006513": { - "activation_energy_pred": 102.87166339758551, - "activation_energy_ref": 107.20495401852531, - "activation_energy_abs_error": 4.333290620939806, - "enthalpy_of_reaction_pred": 39.65783696217113, - "enthalpy_of_reaction_ref": 39.11651988112135, - "enthalpy_of_reaction_abs_error": 0.5413170810497832 - }, - "010476": { - "activation_energy_pred": 93.95371709606843, - "activation_energy_ref": 96.05960949862492, - "activation_energy_abs_error": 2.105892402556492, - "enthalpy_of_reaction_pred": 14.908283968747128, - "enthalpy_of_reaction_ref": 12.547674089466454, - "enthalpy_of_reaction_abs_error": 2.3606098792806733 - }, - "002381": { - "activation_energy_pred": 66.96341749402927, - "activation_energy_ref": 67.85119370999746, - "activation_energy_abs_error": 0.8877762159681879, - "enthalpy_of_reaction_pred": -2.567287571640918, - "enthalpy_of_reaction_ref": -3.598508858354762, - "enthalpy_of_reaction_abs_error": 1.0312212867138442 - }, - "009769": { - "activation_energy_pred": 64.76771101827035, - "activation_energy_ref": 66.33889831736451, - "activation_energy_abs_error": 1.5711872990941629, - "enthalpy_of_reaction_pred": 35.62674507332849, - "enthalpy_of_reaction_ref": 39.25335503128008, - "enthalpy_of_reaction_abs_error": 3.6266099579515867 - }, - "003253": { - "activation_energy_pred": 113.0056932856969, - "activation_energy_ref": 114.19650512340013, - "activation_energy_abs_error": 1.1908118377032224, - "enthalpy_of_reaction_pred": 32.44015567516908, - "enthalpy_of_reaction_ref": 33.85314806509996, - "enthalpy_of_reaction_abs_error": 1.4129923899308778 - }, - "006721": { - "activation_energy_pred": 63.64170769738848, - "activation_energy_ref": 65.8456805323076, - "activation_energy_abs_error": 2.2039728349191137, - "enthalpy_of_reaction_pred": 37.74363131663995, - "enthalpy_of_reaction_ref": 36.00483379611978, - "enthalpy_of_reaction_abs_error": 1.7387975205201656 - }, - "011796": { - "activation_energy_pred": 58.597212819731794, - "activation_energy_ref": 59.33673791016918, - "activation_energy_abs_error": 0.7395250904373825, - "enthalpy_of_reaction_pred": 33.194577900198055, - "enthalpy_of_reaction_ref": 29.16610176215181, - "enthalpy_of_reaction_abs_error": 4.028476138046244 - }, - "010644": { - "activation_energy_pred": 121.92363958727219, - "activation_energy_ref": 128.047846726462, - "activation_energy_abs_error": 6.124207139189821, - "enthalpy_of_reaction_pred": 43.373647921165684, - "enthalpy_of_reaction_ref": 47.719629337632796, - "enthalpy_of_reaction_abs_error": 4.345981416467112 - }, - "004076": { - "activation_energy_pred": 99.49365343488171, - "activation_energy_ref": 102.4528588935791, - "activation_energy_abs_error": 2.9592054586973973, - "enthalpy_of_reaction_pred": 70.67922845299472, - "enthalpy_of_reaction_ref": 72.81412197020836, - "enthalpy_of_reaction_abs_error": 2.1348935172136407 - }, - "001504": { - "activation_energy_pred": 78.88779266236816, - "activation_energy_ref": 81.4118977219332, - "activation_energy_abs_error": 2.524105059565045, - "enthalpy_of_reaction_pred": -7.735642814601306, - "enthalpy_of_reaction_ref": -6.1153939203650225, - "enthalpy_of_reaction_abs_error": 1.6202488942362834 - }, - "005998": { - "activation_energy_pred": 72.45831370001542, - "activation_energy_ref": 74.33421046545845, - "activation_energy_abs_error": 1.8758967654430307, - "enthalpy_of_reaction_pred": 19.648757949733408, - "enthalpy_of_reaction_ref": 21.459476152813295, - "enthalpy_of_reaction_abs_error": 1.8107182030798867 - }, - "003637": { - "activation_energy_pred": 84.86687029636232, - "activation_energy_ref": 90.8311012291233, - "activation_energy_abs_error": 5.964230932760984, - "enthalpy_of_reaction_pred": -41.695902973006014, - "enthalpy_of_reaction_ref": -39.75296600809088, - "enthalpy_of_reaction_abs_error": 1.942936964915134 - }, - "010220": { - "activation_energy_pred": 102.6915028662479, - "activation_energy_ref": 105.37765810583369, - "activation_energy_abs_error": 2.686155239585787, - "enthalpy_of_reaction_pred": 74.27117904668557, - "enthalpy_of_reaction_ref": 89.81554470254923, - "enthalpy_of_reaction_abs_error": 15.544365655863658 - }, - "007297": { - "activation_energy_pred": 108.65932046703529, - "activation_energy_ref": 108.48949140449986, - "activation_energy_abs_error": 0.1698290625354275, - "enthalpy_of_reaction_pred": 73.30281619069865, - "enthalpy_of_reaction_ref": 80.38478956211475, - "enthalpy_of_reaction_abs_error": 7.0819733714160975 - }, - "006345": { - "activation_energy_pred": 87.46793796765269, - "activation_energy_ref": 88.14233197859721, - "activation_energy_abs_error": 0.6743940109445248, - "enthalpy_of_reaction_pred": 11.913115135161206, - "enthalpy_of_reaction_ref": 11.020157764898613, - "enthalpy_of_reaction_abs_error": 0.892957370262593 - }, - "004412": { - "activation_energy_pred": 94.85451975278556, - "activation_energy_ref": 97.98443945625331, - "activation_energy_abs_error": 3.129919703467749, - "enthalpy_of_reaction_pred": 15.06592443367117, - "enthalpy_of_reaction_ref": 16.7606276521401, - "enthalpy_of_reaction_abs_error": 1.6947032184689306 - }, - "001160": { - "activation_energy_pred": 85.19341125941719, - "activation_energy_ref": 86.46937032116693, - "activation_energy_abs_error": 1.2759590617497452, - "enthalpy_of_reaction_pred": 79.540874588507, - "enthalpy_of_reaction_ref": 79.865995621396, - "enthalpy_of_reaction_abs_error": 0.32512103288900107 - }, - "004620": { - "activation_energy_pred": 75.94892399481614, - "activation_energy_ref": 76.59133673514589, - "activation_energy_abs_error": 0.6424127403297462, - "enthalpy_of_reaction_pred": 56.33394614470308, - "enthalpy_of_reaction_ref": 54.860003094072454, - "enthalpy_of_reaction_abs_error": 1.4739430506306235 - }, - "001352": { - "activation_energy_pred": 74.38377937875339, - "activation_energy_ref": 76.34848712626263, - "activation_energy_abs_error": 1.9647077475092374, - "enthalpy_of_reaction_pred": 37.56347078527324, - "enthalpy_of_reaction_ref": 39.096773350960575, - "enthalpy_of_reaction_abs_error": 1.533302565687336 - }, - "000280": { - "activation_energy_pred": 97.09526636137161, - "activation_energy_ref": 99.3802757463709, - "activation_energy_abs_error": 2.2850093849992845, - "enthalpy_of_reaction_pred": 41.85354343793006, - "enthalpy_of_reaction_ref": 41.34902506452636, - "enthalpy_of_reaction_abs_error": 0.5045183734036982 - }, - "007899": { - "activation_energy_pred": 89.69742454303196, - "activation_energy_ref": 85.31175506749423, - "activation_energy_abs_error": 4.385669475537725, - "enthalpy_of_reaction_pred": 60.39881813316606, - "enthalpy_of_reaction_ref": 53.71627820134745, - "enthalpy_of_reaction_abs_error": 6.68253993181861 - }, - "003405": { - "activation_energy_pred": 56.716787273820955, - "activation_energy_ref": 57.287809549918165, - "activation_energy_abs_error": 0.5710222760972101, - "enthalpy_of_reaction_pred": -24.907193458348047, - "enthalpy_of_reaction_ref": -24.089155536639737, - "enthalpy_of_reaction_abs_error": 0.81803792170831 - }, - "010012": { - "activation_energy_pred": 75.73498336385819, - "activation_energy_ref": 76.30787496559788, - "activation_energy_abs_error": 0.5728916017396841, - "enthalpy_of_reaction_pred": 37.42835038679186, - "enthalpy_of_reaction_ref": 39.479289620911004, - "enthalpy_of_reaction_abs_error": 2.0509392341191415 - }, - "009903": { - "activation_energy_pred": 92.1295917161915, - "activation_energy_ref": 96.81161682485254, - "activation_energy_abs_error": 4.682025108661037, - "enthalpy_of_reaction_pred": -15.561365894856863, - "enthalpy_of_reaction_ref": -14.206543076841626, - "enthalpy_of_reaction_abs_error": 1.3548228180152364 - }, - "006177": { - "activation_energy_pred": 55.095342491724296, - "activation_energy_ref": 57.29389927814191, - "activation_energy_abs_error": 2.198556786417612, - "enthalpy_of_reaction_pred": 51.73985259543406, - "enthalpy_of_reaction_ref": 54.260712805742514, - "enthalpy_of_reaction_abs_error": 2.520860210308456 - }, - "004881": { - "activation_energy_pred": 80.86955850716913, - "activation_energy_ref": 83.61821555538336, - "activation_energy_abs_error": 2.748657048214227, - "enthalpy_of_reaction_pred": 17.498091606830712, - "enthalpy_of_reaction_ref": 20.059224015974905, - "enthalpy_of_reaction_abs_error": 2.561132409144193 - }, - "005953": { - "activation_energy_pred": 120.45983527007047, - "activation_energy_ref": 123.98993054335006, - "activation_energy_abs_error": 3.530095273279585, - "enthalpy_of_reaction_pred": 21.28146276503685, - "enthalpy_of_reaction_ref": 21.333867711480707, - "enthalpy_of_reaction_abs_error": 0.052404946443857625 - }, - "003298": { - "activation_energy_pred": 105.3939108363993, - "activation_energy_ref": 106.21429317636648, - "activation_energy_abs_error": 0.8203823399671819, - "enthalpy_of_reaction_pred": 36.62888802893576, - "enthalpy_of_reaction_ref": 38.27616462082369, - "enthalpy_of_reaction_abs_error": 1.6472765918879304 - }, - "008670": { - "activation_energy_pred": 113.65877521183575, - "activation_energy_ref": 111.40087026028777, - "activation_energy_abs_error": 2.257904951547971, - "enthalpy_of_reaction_pred": 18.106133400084218, - "enthalpy_of_reaction_ref": 17.60885878361296, - "enthalpy_of_reaction_abs_error": 0.4972746164712589 - }, - "007638": { - "activation_energy_pred": 63.18004633579403, - "activation_energy_ref": 66.55091550035286, - "activation_energy_abs_error": 3.370869164558826, - "enthalpy_of_reaction_pred": -18.624094927712576, - "enthalpy_of_reaction_ref": -14.26576735614799, - "enthalpy_of_reaction_abs_error": 4.358327571564587 - }, - "002178": { - "activation_energy_pred": 103.14190419460647, - "activation_energy_ref": 106.94352705506026, - "activation_energy_abs_error": 3.80162286045379, - "enthalpy_of_reaction_pred": 102.55638246773742, - "enthalpy_of_reaction_ref": 102.55254040146247, - "enthalpy_of_reaction_abs_error": 0.0038420662749558687 - }, - "009590": { - "activation_energy_pred": 43.50876831964706, - "activation_energy_ref": 46.67435703831143, - "activation_energy_abs_error": 3.1655887186643668, - "enthalpy_of_reaction_pred": 26.438557974790456, - "enthalpy_of_reaction_ref": 34.549128523649415, - "enthalpy_of_reaction_abs_error": 8.11057054885896 - }, - "008442": { - "activation_energy_pred": 57.246008834656095, - "activation_energy_ref": 56.27578477203497, - "activation_energy_abs_error": 0.9702240626211278, - "enthalpy_of_reaction_pred": 29.658927472570213, - "enthalpy_of_reaction_ref": 26.417172678542556, - "enthalpy_of_reaction_abs_error": 3.2417547940276563 - }, - "002944": { - "activation_energy_pred": 72.13177273696056, - "activation_energy_ref": 72.57977781267255, - "activation_energy_abs_error": 0.4480050757119898, - "enthalpy_of_reaction_pred": 33.284658165852306, - "enthalpy_of_reaction_ref": 33.05365979697672, - "enthalpy_of_reaction_abs_error": 0.23099836887558922 - }, - "003896": { - "activation_energy_pred": 74.36125931236893, - "activation_energy_ref": 76.31614861494745, - "activation_energy_abs_error": 1.954889302578522, - "enthalpy_of_reaction_pred": 36.167226667370414, - "enthalpy_of_reaction_ref": 39.031192275491776, - "enthalpy_of_reaction_abs_error": 2.8639656081213616 - }, - "007852": { - "activation_energy_pred": 41.18920147858444, - "activation_energy_ref": 41.167443658661796, - "activation_energy_abs_error": 0.02175781992264092, - "enthalpy_of_reaction_pred": -40.153278423356824, - "enthalpy_of_reaction_ref": -40.98207661381457, - "enthalpy_of_reaction_abs_error": 0.8287981904577464 - }, - "008026": { - "activation_energy_pred": 74.40629944519605, - "activation_energy_ref": 76.14280421193689, - "activation_energy_abs_error": 1.7365047667408362, - "enthalpy_of_reaction_pred": -12.94903819038882, - "enthalpy_of_reaction_ref": -14.684534596075537, - "enthalpy_of_reaction_abs_error": 1.7354964056867175 - }, - "011937": { - "activation_energy_pred": 44.477131175633986, - "activation_energy_ref": 44.504914044751786, - "activation_energy_abs_error": 0.027782869117800146, - "enthalpy_of_reaction_pred": -7.228941320179729, - "enthalpy_of_reaction_ref": -8.280966749414802, - "enthalpy_of_reaction_abs_error": 1.0520254292350728 - }, - "006980": { - "activation_energy_pred": 83.41432601242559, - "activation_energy_ref": 81.47755265526939, - "activation_energy_abs_error": 1.9367733571561985, - "enthalpy_of_reaction_pred": 92.48991277886671, - "enthalpy_of_reaction_ref": 74.9314865738852, - "enthalpy_of_reaction_abs_error": 17.558426204981515 - }, - "005739": { - "activation_energy_pred": 80.37411704598344, - "activation_energy_ref": 80.45249306282494, - "activation_energy_abs_error": 0.07837601684150286, - "enthalpy_of_reaction_pred": 63.64170769735938, - "enthalpy_of_reaction_ref": 62.566458522866014, - "enthalpy_of_reaction_abs_error": 1.075249174493365 - }, - "001399": { - "activation_energy_pred": 54.0481594032899, - "activation_energy_ref": 58.171265171375126, - "activation_energy_abs_error": 4.1231057680852246, - "enthalpy_of_reaction_pred": 15.820346658671042, - "enthalpy_of_reaction_ref": 18.716837161162402, - "enthalpy_of_reaction_abs_error": 2.8964905024913605 - }, - "001997": { - "activation_energy_pred": 81.93926166201709, - "activation_energy_ref": 84.73786629902315, - "activation_energy_abs_error": 2.798604637006065, - "enthalpy_of_reaction_pred": 18.44393439637497, - "enthalpy_of_reaction_ref": 19.730414083664073, - "enthalpy_of_reaction_abs_error": 1.286479687289102 - }, - "000845": { - "activation_energy_pred": 101.45289921326912, - "activation_energy_ref": 104.2128535391239, - "activation_energy_abs_error": 2.7599543258547783, - "enthalpy_of_reaction_pred": 91.8818709855841, - "enthalpy_of_reaction_ref": 91.3186847322504, - "enthalpy_of_reaction_abs_error": 0.5631862533336971 - }, - "000079": { - "activation_energy_pred": 46.68409768459969, - "activation_energy_ref": 47.2062605926767, - "activation_energy_abs_error": 0.5221629080770072, - "enthalpy_of_reaction_pred": 5.48363617277937, - "enthalpy_of_reaction_ref": 5.2092490004433785, - "enthalpy_of_reaction_abs_error": 0.27438717233599164 - }, - "008214": { - "activation_energy_pred": 74.83418070711195, - "activation_energy_ref": 75.21018567224382, - "activation_energy_abs_error": 0.37600496513186954, - "enthalpy_of_reaction_pred": 74.09101851531886, - "enthalpy_of_reaction_ref": 73.76458719241782, - "enthalpy_of_reaction_abs_error": 0.32643132290104404 - }, - "011339": { - "activation_energy_pred": 150.45656373890233, - "activation_energy_ref": 153.7225381115859, - "activation_energy_abs_error": 3.2659743726835586, - "enthalpy_of_reaction_pred": 100.46201629086863, - "enthalpy_of_reaction_ref": 102.59521236192086, - "enthalpy_of_reaction_abs_error": 2.1331960710522253 - }, - "010811": { - "activation_energy_pred": 56.34520617790986, - "activation_energy_ref": 59.66094437032007, - "activation_energy_abs_error": 3.3157381924102083, - "enthalpy_of_reaction_pred": 48.31680249990313, - "enthalpy_of_reaction_ref": 49.75674508346128, - "enthalpy_of_reaction_abs_error": 1.4399425835581496 - }, - "009100": { - "activation_energy_pred": 69.22668416905799, - "activation_energy_ref": 71.47855476260884, - "activation_energy_abs_error": 2.251870593550848, - "enthalpy_of_reaction_pred": 44.679811773385154, - "enthalpy_of_reaction_ref": 41.353610903577646, - "enthalpy_of_reaction_abs_error": 3.326200869807508 - }, - "006974": { - "activation_energy_pred": 101.90330054162769, - "activation_energy_ref": 100.92306784723769, - "activation_energy_abs_error": 0.980232694389997, - "enthalpy_of_reaction_pred": 22.047145023272606, - "enthalpy_of_reaction_ref": 21.246092505200068, - "enthalpy_of_reaction_abs_error": 0.8010525180725381 - }, - "006148": { - "activation_energy_pred": 93.52583583409432, - "activation_energy_ref": 94.1589938129473, - "activation_energy_abs_error": 0.633157978852978, - "enthalpy_of_reaction_pred": 75.19450176981627, - "enthalpy_of_reaction_ref": 73.78566197189502, - "enthalpy_of_reaction_abs_error": 1.408839797921246 - }, - "001963": { - "activation_energy_pred": 52.516794886876596, - "activation_energy_ref": 52.64418162999209, - "activation_energy_abs_error": 0.12738674311549403, - "enthalpy_of_reaction_pred": -35.42406447554822, - "enthalpy_of_reaction_ref": -35.967997610830935, - "enthalpy_of_reaction_abs_error": 0.5439331352827139 - }, - "003608": { - "activation_energy_pred": 63.69800786342239, - "activation_energy_ref": 63.956732820137404, - "activation_energy_abs_error": 0.25872495671501383, - "enthalpy_of_reaction_pred": 45.33289369952399, - "enthalpy_of_reaction_ref": 41.98171837118571, - "enthalpy_of_reaction_abs_error": 3.351175328338286 - }, - "009332": { - "activation_energy_pred": 99.22341263786075, - "activation_energy_ref": 102.1366647251125, - "activation_energy_abs_error": 2.913252087251749, - "enthalpy_of_reaction_pred": 78.27975086908555, - "enthalpy_of_reaction_ref": 80.47964056496858, - "enthalpy_of_reaction_abs_error": 2.19988969588303 - }, - "004049": { - "activation_energy_pred": 86.80359600830707, - "activation_energy_ref": 87.1882357984723, - "activation_energy_abs_error": 0.3846397901652381, - "enthalpy_of_reaction_pred": 60.54519856488332, - "enthalpy_of_reaction_ref": 53.30688814894529, - "enthalpy_of_reaction_abs_error": 7.238310415938031 - }, - "004875": { - "activation_energy_pred": 63.82186822872609, - "activation_energy_ref": 65.36837688909145, - "activation_energy_abs_error": 1.5465086603653617, - "enthalpy_of_reaction_pred": 14.818203703063773, - "enthalpy_of_reaction_ref": 17.815013396844734, - "enthalpy_of_reaction_abs_error": 2.9968096937809605 - }, - "009756": { - "activation_energy_pred": 96.07060333935078, - "activation_energy_ref": 99.2659494857071, - "activation_energy_abs_error": 3.1953461463563144, - "enthalpy_of_reaction_pred": 35.67178520615562, - "enthalpy_of_reaction_ref": 33.81526237016078, - "enthalpy_of_reaction_abs_error": 1.8565228359948378 - }, - "008684": { - "activation_energy_pred": 83.03148488330771, - "activation_energy_ref": 79.37036380753852, - "activation_energy_abs_error": 3.661121075769188, - "enthalpy_of_reaction_pred": 35.76186547183897, - "enthalpy_of_reaction_ref": 36.68760009802645, - "enthalpy_of_reaction_abs_error": 0.9257346261874773 - }, - "009564": { - "activation_energy_pred": 68.76502280746354, - "activation_energy_ref": 70.22648471561843, - "activation_energy_abs_error": 1.461461908154888, - "enthalpy_of_reaction_pred": -8.951726401166525, - "enthalpy_of_reaction_ref": -6.753135603299597, - "enthalpy_of_reaction_abs_error": 2.1985907978669275 - }, - "010449": { - "activation_energy_pred": 84.24756846987293, - "activation_energy_ref": 88.35790820693364, - "activation_energy_abs_error": 4.110339737060713, - "enthalpy_of_reaction_pred": 35.06374341287301, - "enthalpy_of_reaction_ref": 37.382883017126005, - "enthalpy_of_reaction_abs_error": 2.319139604252996 - }, - "003862": { - "activation_energy_pred": 80.8920785735827, - "activation_energy_ref": 82.01309049341944, - "activation_energy_abs_error": 1.1210119198367465, - "enthalpy_of_reaction_pred": 3.535650427627843, - "enthalpy_of_reaction_ref": 5.034585509740282, - "enthalpy_of_reaction_abs_error": 1.498935082112439 - }, - "001709": { - "activation_energy_pred": 120.63999580142263, - "activation_energy_ref": 120.5830407320027, - "activation_energy_abs_error": 0.056955069419927895, - "enthalpy_of_reaction_pred": 38.75703430543945, - "enthalpy_of_reaction_ref": 39.837508662138134, - "enthalpy_of_reaction_abs_error": 1.0804743566986872 - }, - "005309": { - "activation_energy_pred": 93.21055490424624, - "activation_energy_ref": 95.61317499054712, - "activation_energy_abs_error": 2.4026200863008853, - "enthalpy_of_reaction_pred": 52.584355086117284, - "enthalpy_of_reaction_ref": 55.884470066579524, - "enthalpy_of_reaction_abs_error": 3.30011498046224 - }, - "002910": { - "activation_energy_pred": 110.7424266106973, - "activation_energy_ref": 115.99352307751542, - "activation_energy_abs_error": 5.251096466818126, - "enthalpy_of_reaction_pred": 79.8448954851483, - "enthalpy_of_reaction_ref": 77.04908806245658, - "enthalpy_of_reaction_abs_error": 2.7958074226917233 - }, - "008416": { - "activation_energy_pred": 99.76389423190267, - "activation_energy_ref": 101.77233443202567, - "activation_energy_abs_error": 2.0084402001230046, - "enthalpy_of_reaction_pred": 24.141511200141395, - "enthalpy_of_reaction_ref": 23.742291090631625, - "enthalpy_of_reaction_abs_error": 0.3992201095097698 - }, - "011709": { - "activation_energy_pred": 124.91880842082901, - "activation_energy_ref": 131.82689701934578, - "activation_energy_abs_error": 6.90808859851677, - "enthalpy_of_reaction_pred": 116.19228268385632, - "enthalpy_of_reaction_ref": 129.7874360824353, - "enthalpy_of_reaction_abs_error": 13.595153398578987 - }, - "008624": { - "activation_energy_pred": 87.4003777683829, - "activation_energy_ref": 90.58244188674144, - "activation_energy_abs_error": 3.1820641183585394, - "enthalpy_of_reaction_pred": 32.90181703673443, - "enthalpy_of_reaction_ref": 34.20446224330226, - "enthalpy_of_reaction_abs_error": 1.3026452065678313 - }, - "000449": { - "activation_energy_pred": 67.63901948655257, - "activation_energy_ref": 67.13958312041359, - "activation_energy_abs_error": 0.4994363661389798, - "enthalpy_of_reaction_pred": 61.187020457786275, - "enthalpy_of_reaction_ref": 58.55987593863392, - "enthalpy_of_reaction_abs_error": 2.6271445191523526 - }, - "005907": { - "activation_energy_pred": 72.01917240489274, - "activation_energy_ref": 74.8842147809628, - "activation_energy_abs_error": 2.8650423760700505, - "enthalpy_of_reaction_pred": 63.34894683395396, - "enthalpy_of_reaction_ref": 68.12290649453644, - "enthalpy_of_reaction_abs_error": 4.773959660582477 - }, - "007208": { - "activation_energy_pred": 80.28403678030008, - "activation_energy_ref": 81.4224644790811, - "activation_energy_abs_error": 1.1384276987810154, - "enthalpy_of_reaction_pred": 46.63905755174346, - "enthalpy_of_reaction_ref": 44.768416872189846, - "enthalpy_of_reaction_abs_error": 1.8706406795536168 - }, - "008240": { - "activation_energy_pred": 94.20143782664672, - "activation_energy_ref": 97.06715919286944, - "activation_energy_abs_error": 2.865721366222715, - "enthalpy_of_reaction_pred": 28.262683354638284, - "enthalpy_of_reaction_ref": 28.541115024563624, - "enthalpy_of_reaction_abs_error": 0.2784316699253395 - }, - "009392": { - "activation_energy_pred": 66.61435646453174, - "activation_energy_ref": 67.3613493530138, - "activation_energy_abs_error": 0.7469928884820547, - "enthalpy_of_reaction_pred": 21.934544691146584, - "enthalpy_of_reaction_ref": 23.318732878862647, - "enthalpy_of_reaction_abs_error": 1.3841881877160631 - }, - "000811": { - "activation_energy_pred": 85.32853165792767, - "activation_energy_ref": 87.70864275214262, - "activation_energy_abs_error": 2.3801110942149535, - "enthalpy_of_reaction_pred": 34.81602268226561, - "enthalpy_of_reaction_ref": 36.0596723491326, - "enthalpy_of_reaction_abs_error": 1.243649666866986 - }, - "008072": { - "activation_energy_pred": 115.16761966183549, - "activation_energy_ref": 118.92290304598282, - "activation_energy_abs_error": 3.755283384147333, - "enthalpy_of_reaction_pred": 26.190837244183058, - "enthalpy_of_reaction_ref": 26.341597197257215, - "enthalpy_of_reaction_abs_error": 0.15075995307415724 - }, - "007806": { - "activation_energy_pred": 95.28240101473057, - "activation_energy_ref": 100.7544035979663, - "activation_energy_abs_error": 5.472002583235735, - "enthalpy_of_reaction_pred": 31.708253516611876, - "enthalpy_of_reaction_ref": 33.25713130526128, - "enthalpy_of_reaction_abs_error": 1.5488777886494063 - }, - "002548": { - "activation_energy_pred": 59.07013421450392, - "activation_energy_ref": 61.75254839332774, - "activation_energy_abs_error": 2.6824141788238194, - "enthalpy_of_reaction_pred": 50.20848807899165, - "enthalpy_of_reaction_ref": 47.69412258450757, - "enthalpy_of_reaction_abs_error": 2.514365494484082 - }, - "011399": { - "activation_energy_pred": 53.55271794210421, - "activation_energy_ref": 55.81302886857884, - "activation_energy_abs_error": 2.260310926474631, - "enthalpy_of_reaction_pred": 5.697576803766424, - "enthalpy_of_reaction_ref": 7.268671452213312, - "enthalpy_of_reaction_abs_error": 1.5710946484468877 - }, - "009366": { - "activation_energy_pred": 94.92207995202625, - "activation_energy_ref": 90.39921220185352, - "activation_energy_abs_error": 4.522867750172736, - "enthalpy_of_reaction_pred": 63.66422776377294, - "enthalpy_of_reaction_ref": 63.5657572208147, - "enthalpy_of_reaction_abs_error": 0.0984705429582391 - }, - "001937": { - "activation_energy_pred": 75.78002349668532, - "activation_energy_ref": 86.0578166161431, - "activation_energy_abs_error": 10.277793119457783, - "enthalpy_of_reaction_pred": -19.93025877996115, - "enthalpy_of_reaction_ref": -22.337150906212628, - "enthalpy_of_reaction_abs_error": 2.4068921262514777 - }, - "004479": { - "activation_energy_pred": 132.5981510693964, - "activation_energy_ref": 136.89352146736928, - "activation_energy_abs_error": 4.295370397972874, - "enthalpy_of_reaction_pred": 26.033196779259015, - "enthalpy_of_reaction_ref": 29.150094121549046, - "enthalpy_of_reaction_abs_error": 3.116897342290031 - }, - "001339": { - "activation_energy_pred": 38.892154703935375, - "activation_energy_ref": 38.75965406402247, - "activation_energy_abs_error": 0.13250063991290517, - "enthalpy_of_reaction_pred": 15.426245496346382, - "enthalpy_of_reaction_ref": 13.527225253288634, - "enthalpy_of_reaction_abs_error": 1.8990202430577483 - }, - "005799": { - "activation_energy_pred": 61.626161752967164, - "activation_energy_ref": 62.917019376007374, - "activation_energy_abs_error": 1.2908576230402105, - "enthalpy_of_reaction_pred": 13.703460415359586, - "enthalpy_of_reaction_ref": 13.532074207061669, - "enthalpy_of_reaction_abs_error": 0.17138620829791762 - }, - "010079": { - "activation_energy_pred": 79.78859531908529, - "activation_energy_ref": 82.27384984956007, - "activation_energy_abs_error": 2.4852545304747764, - "enthalpy_of_reaction_pred": 12.363516463490669, - "enthalpy_of_reaction_ref": 12.519897822843632, - "enthalpy_of_reaction_abs_error": 0.15638135935296305 - }, - "009968": { - "activation_energy_pred": 71.4336506780237, - "activation_energy_ref": 75.398408010602, - "activation_energy_abs_error": 3.9647573325783014, - "enthalpy_of_reaction_pred": 10.53939108364284, - "enthalpy_of_reaction_ref": 5.307964143692516, - "enthalpy_of_reaction_abs_error": 5.231426939950325 - }, - "010845": { - "activation_energy_pred": 57.92161082717939, - "activation_energy_ref": 61.517609294096474, - "activation_energy_abs_error": 3.595998466917081, - "enthalpy_of_reaction_pred": 19.322216986649437, - "enthalpy_of_reaction_ref": 19.826745444035623, - "enthalpy_of_reaction_abs_error": 0.5045284573861863 - }, - "008086": { - "activation_energy_pred": 57.49372956523439, - "activation_energy_ref": 60.06969185307389, - "activation_energy_abs_error": 2.575962287839502, - "enthalpy_of_reaction_pred": 4.323852752248058, - "enthalpy_of_reaction_ref": 5.275978982914239, - "enthalpy_of_reaction_abs_error": 0.9521262306661811 - }, - "006920": { - "activation_energy_pred": 70.03740656012087, - "activation_energy_ref": 70.0479877697071, - "activation_energy_abs_error": 0.010581209586234763, - "enthalpy_of_reaction_pred": 3.3329698298766743, - "enthalpy_of_reaction_ref": 2.115539680700749, - "enthalpy_of_reaction_abs_error": 1.2174301491759252 - }, - "009154": { - "activation_energy_pred": 62.35806391155347, - "activation_energy_ref": 62.344980630878126, - "activation_energy_abs_error": 0.013083280675346032, - "enthalpy_of_reaction_pred": -8.557625238841865, - "enthalpy_of_reaction_ref": -10.454799610801274, - "enthalpy_of_reaction_abs_error": 1.8971743719594087 - }, - "006578": { - "activation_energy_pred": 120.39227507082978, - "activation_energy_ref": 121.88821596256457, - "activation_energy_abs_error": 1.49594089173479, - "enthalpy_of_reaction_pred": 23.82623027029331, - "enthalpy_of_reaction_ref": 23.677362562244525, - "enthalpy_of_reaction_abs_error": 0.14886770804878324 - }, - "003836": { - "activation_energy_pred": 87.46793796765269, - "activation_energy_ref": 88.47888682078337, - "activation_energy_abs_error": 1.0109488531306852, - "enthalpy_of_reaction_pred": 45.37793383235112, - "enthalpy_of_reaction_ref": 38.67998383261147, - "enthalpy_of_reaction_abs_error": 6.697949999739649 - }, - "009530": { - "activation_energy_pred": 43.24978755583288, - "activation_energy_ref": 43.61411562142894, - "activation_energy_abs_error": 0.36432806559605524, - "enthalpy_of_reaction_pred": -2.4884673391934484, - "enthalpy_of_reaction_ref": -1.9974033709149808, - "enthalpy_of_reaction_abs_error": 0.49106396827846766 - }, - "007698": { - "activation_energy_pred": 103.99766671849648, - "activation_energy_ref": 106.88764928371529, - "activation_energy_abs_error": 2.8899825652188156, - "enthalpy_of_reaction_pred": 48.01278160326183, - "enthalpy_of_reaction_ref": 49.57934182381723, - "enthalpy_of_reaction_abs_error": 1.5665602205554023 - }, - "009702": { - "activation_energy_pred": 128.7246996454778, - "activation_energy_ref": 127.96415315545164, - "activation_energy_abs_error": 0.7605464900261723, - "enthalpy_of_reaction_pred": 24.344191797892563, - "enthalpy_of_reaction_ref": 26.960489437537035, - "enthalpy_of_reaction_abs_error": 2.616297639644472 - }, - "003238": { - "activation_energy_pred": 108.32151947074453, - "activation_energy_ref": 111.9399865338637, - "activation_energy_abs_error": 3.6184670631191693, - "enthalpy_of_reaction_pred": 29.68144753895467, - "enthalpy_of_reaction_ref": 31.224328933953075, - "enthalpy_of_reaction_abs_error": 1.5428813949984033 - }, - "004821": { - "activation_energy_pred": 88.27866035868647, - "activation_energy_ref": 89.89326394436648, - "activation_energy_abs_error": 1.6146035856800154, - "enthalpy_of_reaction_pred": 62.200423446600325, - "enthalpy_of_reaction_ref": 61.95364327231073, - "enthalpy_of_reaction_abs_error": 0.2467801742895972 - }, - "008871": { - "activation_energy_pred": 78.07707027133438, - "activation_energy_ref": 77.1528803218971, - "activation_energy_abs_error": 0.9241899494372774, - "enthalpy_of_reaction_pred": 11.260033208993264, - "enthalpy_of_reaction_ref": 11.393174420198193, - "enthalpy_of_reaction_abs_error": 0.13314121120492928 - }, - "007005": { - "activation_energy_pred": 107.44323688044096, - "activation_energy_ref": 108.6206870644819, - "activation_energy_abs_error": 1.1774501840409357, - "enthalpy_of_reaction_pred": 31.91093411433394, - "enthalpy_of_reaction_ref": 32.77497582172509, - "enthalpy_of_reaction_abs_error": 0.8640417073911522 - }, - "011160": { - "activation_energy_pred": 66.46797603284358, - "activation_energy_ref": 69.88659804922645, - "activation_energy_abs_error": 3.4186220163828693, - "enthalpy_of_reaction_pred": 30.796190826658858, - "enthalpy_of_reaction_ref": 28.853280707931845, - "enthalpy_of_reaction_abs_error": 1.9429101187270135 - }, - "007839": { - "activation_energy_pred": 41.842283404723275, - "activation_energy_ref": 40.07695221249014, - "activation_energy_abs_error": 1.765331192233134, - "enthalpy_of_reaction_pred": 19.029456123244017, - "enthalpy_of_reaction_ref": 18.000782863498898, - "enthalpy_of_reaction_abs_error": 1.0286732597451191 - }, - "002577": { - "activation_energy_pred": 58.51839258725522, - "activation_energy_ref": 60.548971335432725, - "activation_energy_abs_error": 2.030578748177504, - "enthalpy_of_reaction_pred": -13.725980481802253, - "enthalpy_of_reaction_ref": -18.962705906276824, - "enthalpy_of_reaction_abs_error": 5.236725424474571 - }, - "000220": { - "activation_energy_pred": 115.76440142191132, - "activation_energy_ref": 124.98500629098271, - "activation_energy_abs_error": 9.220604869071394, - "enthalpy_of_reaction_pred": 106.4973940908676, - "enthalpy_of_reaction_ref": 104.64627764280885, - "enthalpy_of_reaction_abs_error": 1.8511164480587468 - }, - "005752": { - "activation_energy_pred": 51.05299056970398, - "activation_energy_ref": 50.81559116530116, - "activation_energy_abs_error": 0.23739940440282226, - "enthalpy_of_reaction_pred": 45.760774961469, - "enthalpy_of_reaction_ref": 47.15221351746004, - "enthalpy_of_reaction_abs_error": 1.3914385559910443 - }, - "004680": { - "activation_energy_pred": 76.65830608701799, - "activation_energy_ref": 78.32531188955181, - "activation_energy_abs_error": 1.6670058025338221, - "enthalpy_of_reaction_pred": -5.472376139572589, - "enthalpy_of_reaction_ref": -6.465855501504848, - "enthalpy_of_reaction_abs_error": 0.993479361932259 - }, - "000012": { - "activation_energy_pred": 62.33554384513991, - "activation_energy_ref": 63.9998995718197, - "activation_energy_abs_error": 1.664355726679787, - "enthalpy_of_reaction_pred": 7.364061718690209, - "enthalpy_of_reaction_ref": 7.77501755070989, - "enthalpy_of_reaction_abs_error": 0.4109558320196811 - }, - "005560": { - "activation_energy_pred": 77.8743896735541, - "activation_energy_ref": 80.09396246314282, - "activation_energy_abs_error": 2.2195727895887103, - "enthalpy_of_reaction_pred": 46.97685854800511, - "enthalpy_of_reaction_ref": 48.49058198998682, - "enthalpy_of_reaction_abs_error": 1.5137234419817105 - }, - "007237": { - "activation_energy_pred": 112.75797255511861, - "activation_energy_ref": 114.67425687119248, - "activation_energy_abs_error": 1.9162843160738703, - "enthalpy_of_reaction_pred": 56.975768037635135, - "enthalpy_of_reaction_ref": 60.009724539879244, - "enthalpy_of_reaction_abs_error": 3.0339565022441093 - }, - "010280": { - "activation_energy_pred": 118.99603095289785, - "activation_energy_ref": 116.32695926053566, - "activation_energy_abs_error": 2.669071692362195, - "enthalpy_of_reaction_pred": 81.41004010118195, - "enthalpy_of_reaction_ref": 71.58186716563068, - "enthalpy_of_reaction_abs_error": 9.828172935551265 - }, - "011352": { - "activation_energy_pred": 77.5140686108789, - "activation_energy_ref": 81.18848208078998, - "activation_energy_abs_error": 3.6744134699110873, - "enthalpy_of_reaction_pred": 53.676578307378804, - "enthalpy_of_reaction_ref": 54.467305295023834, - "enthalpy_of_reaction_abs_error": 0.79072698764503 - }, - "003697": { - "activation_energy_pred": 106.81267502074479, - "activation_energy_ref": 110.18854835623642, - "activation_energy_abs_error": 3.375873335491633, - "enthalpy_of_reaction_pred": 56.12000551374513, - "enthalpy_of_reaction_ref": 57.42784600236337, - "enthalpy_of_reaction_abs_error": 1.3078404886182398 - }, - "002745": { - "activation_energy_pred": 65.161812180595, - "activation_energy_ref": 68.02269191743108, - "activation_energy_abs_error": 2.8608797368360683, - "enthalpy_of_reaction_pred": -6.429478962352732, - "enthalpy_of_reaction_ref": -6.44723717062152, - "enthalpy_of_reaction_abs_error": 0.017758208268787712 - }, - "000476": { - "activation_energy_pred": 87.42289783482556, - "activation_energy_ref": 92.30230623611715, - "activation_energy_abs_error": 4.879408401291585, - "enthalpy_of_reaction_pred": 2.691147936973721, - "enthalpy_of_reaction_ref": 2.915195870329626, - "enthalpy_of_reaction_abs_error": 0.22404793335590512 - }, - "005938": { - "activation_energy_pred": 65.75859394067083, - "activation_energy_ref": 64.8352710265026, - "activation_energy_abs_error": 0.9233229141682386, - "enthalpy_of_reaction_pred": 45.085172968916595, - "enthalpy_of_reaction_ref": 44.205260837014066, - "enthalpy_of_reaction_abs_error": 0.8799121319025289 - }, - "005104": { - "activation_energy_pred": 84.6304095989617, - "activation_energy_ref": 90.62413982703583, - "activation_energy_abs_error": 5.993730228074128, - "enthalpy_of_reaction_pred": 54.611161063745385, - "enthalpy_of_reaction_ref": 57.87990211657598, - "enthalpy_of_reaction_abs_error": 3.268741052830592 - }, - "011736": { - "activation_energy_pred": 117.19442563946359, - "activation_energy_ref": 118.24580045623588, - "activation_energy_abs_error": 1.0513748167722952, - "enthalpy_of_reaction_pred": 66.90711732799537, - "enthalpy_of_reaction_ref": 66.25068975309841, - "enthalpy_of_reaction_abs_error": 0.6564275748969521 - }, - "006781": { - "activation_energy_pred": 123.54508436933975, - "activation_energy_ref": 135.4550437766011, - "activation_energy_abs_error": 11.90995940726134, - "enthalpy_of_reaction_pred": 92.87275390798459, - "enthalpy_of_reaction_ref": 96.56869273056509, - "enthalpy_of_reaction_abs_error": 3.6959388225805014 - }, - "007653": { - "activation_energy_pred": 108.05127867375268, - "activation_energy_ref": 113.8918909515196, - "activation_energy_abs_error": 5.8406122777669225, - "enthalpy_of_reaction_pred": 80.1489163817896, - "enthalpy_of_reaction_ref": 91.90728872289765, - "enthalpy_of_reaction_abs_error": 11.758372341108043 - }, - "002321": { - "activation_energy_pred": 94.38159835798433, - "activation_energy_ref": 97.49496809093398, - "activation_energy_abs_error": 3.11336973294965, - "enthalpy_of_reaction_pred": 85.8014530526998, - "enthalpy_of_reaction_ref": 86.8555122152029, - "enthalpy_of_reaction_abs_error": 1.0540591625031084 - }, - "011504": { - "activation_energy_pred": 91.56659005573601, - "activation_energy_ref": 94.14769876832725, - "activation_energy_abs_error": 2.581108712591231, - "enthalpy_of_reaction_pred": 60.15109740255866, - "enthalpy_of_reaction_ref": 53.8570641510305, - "enthalpy_of_reaction_abs_error": 6.2940332515281625 - }, - "007461": { - "activation_energy_pred": 74.67654024221702, - "activation_energy_ref": 75.59176563532674, - "activation_energy_abs_error": 0.9152253931097221, - "enthalpy_of_reaction_pred": 26.933999435976148, - "enthalpy_of_reaction_ref": 27.731697800016263, - "enthalpy_of_reaction_abs_error": 0.7976983640401158 - }, - "002113": { - "activation_energy_pred": 134.03943532015546, - "activation_energy_ref": 135.7183083386917, - "activation_energy_abs_error": 1.678873018536251, - "enthalpy_of_reaction_pred": 70.46528782203677, - "enthalpy_of_reaction_ref": 69.58943636782351, - "enthalpy_of_reaction_abs_error": 0.8758514542132616 - }, - "008429": { - "activation_energy_pred": 76.68082615340245, - "activation_energy_ref": 86.47268764988985, - "activation_energy_abs_error": 9.7918614964874, - "enthalpy_of_reaction_pred": 11.192473009752575, - "enthalpy_of_reaction_ref": 9.66622065732372, - "enthalpy_of_reaction_abs_error": 1.5262523524288554 - }, - "000644": { - "activation_energy_pred": 63.01114583766321, - "activation_energy_ref": 64.1334102396504, - "activation_energy_abs_error": 1.122264401987195, - "enthalpy_of_reaction_pred": 41.99992386964732, - "enthalpy_of_reaction_ref": 42.968231250328245, - "enthalpy_of_reaction_abs_error": 0.9683073806809261 - }, - "001796": { - "activation_energy_pred": 117.89254769842955, - "activation_energy_ref": 120.39770945522469, - "activation_energy_abs_error": 2.5051617567951325, - "enthalpy_of_reaction_pred": 79.2931538579287, - "enthalpy_of_reaction_ref": 79.9304261583311, - "enthalpy_of_reaction_abs_error": 0.637272300402401 - }, - "005336": { - "activation_energy_pred": 90.91350812962628, - "activation_energy_ref": 92.56435907745617, - "activation_energy_abs_error": 1.6508509478298947, - "enthalpy_of_reaction_pred": 33.64497922855662, - "enthalpy_of_reaction_ref": 35.39396652323194, - "enthalpy_of_reaction_abs_error": 1.7489872946753167 - }, - "000482": { - "activation_energy_pred": 120.24589463911252, - "activation_energy_ref": 123.3467124599265, - "activation_energy_abs_error": 3.1008178208139725, - "enthalpy_of_reaction_pred": 64.37360985597479, - "enthalpy_of_reaction_ref": 66.01357470205403, - "enthalpy_of_reaction_abs_error": 1.6399648460792378 - }, - "001550": { - "activation_energy_pred": 102.06094100655173, - "activation_energy_ref": 113.18235886158072, - "activation_energy_abs_error": 11.121417855028994, - "enthalpy_of_reaction_pred": 66.34411566753988, - "enthalpy_of_reaction_ref": 64.01221268772497, - "enthalpy_of_reaction_abs_error": 2.331902979814913 - }, - "004022": { - "activation_energy_pred": 83.80842717472115, - "activation_energy_ref": 83.92940295152948, - "activation_energy_abs_error": 0.12097577680833638, - "enthalpy_of_reaction_pred": 65.79237404029118, - "enthalpy_of_reaction_ref": 66.23983754188521, - "enthalpy_of_reaction_abs_error": 0.44746350159402937 - }, - "006775": { - "activation_energy_pred": 73.37037638996844, - "activation_energy_ref": 79.56061940206564, - "activation_energy_abs_error": 6.1902430120971985, - "enthalpy_of_reaction_pred": 3.4005300291173626, - "enthalpy_of_reaction_ref": 7.261786669492722, - "enthalpy_of_reaction_abs_error": 3.861256640375359 - }, - "010610": { - "activation_energy_pred": 88.3237004915427, - "activation_energy_ref": 91.59932408982422, - "activation_energy_abs_error": 3.275623598281527, - "enthalpy_of_reaction_pred": 35.06374341290211, - "enthalpy_of_reaction_ref": 36.285725412511965, - "enthalpy_of_reaction_abs_error": 1.2219819996098522 - }, - "003207": { - "activation_energy_pred": 54.44226056561456, - "activation_energy_ref": 55.19704093030305, - "activation_energy_abs_error": 0.7547803646884859, - "enthalpy_of_reaction_pred": 30.85249099272187, - "enthalpy_of_reaction_ref": 31.5965733762132, - "enthalpy_of_reaction_abs_error": 0.7440823834913317 - }, - "006547": { - "activation_energy_pred": 55.30928312271135, - "activation_energy_ref": 55.303086952713784, - "activation_energy_abs_error": 0.006196169997565448, - "enthalpy_of_reaction_pred": 46.503937153262086, - "enthalpy_of_reaction_ref": 43.14580531802494, - "enthalpy_of_reaction_abs_error": 3.3581318352371454 - }, - "003809": { - "activation_energy_pred": 102.80410319834482, - "activation_energy_ref": 105.32262320519658, - "activation_energy_abs_error": 2.518520006851759, - "enthalpy_of_reaction_pred": 89.52852404490113, - "enthalpy_of_reaction_ref": 90.27402080333559, - "enthalpy_of_reaction_abs_error": 0.7454967584344558 - }, - "010422": { - "activation_energy_pred": 64.20470935781486, - "activation_energy_ref": 63.96004343449022, - "activation_energy_abs_error": 0.24466592332464643, - "enthalpy_of_reaction_pred": 1.1034832544683013, - "enthalpy_of_reaction_ref": 0.654171511909226, - "enthalpy_of_reaction_abs_error": 0.44931174255907536 - }, - "007495": { - "activation_energy_pred": 78.30227093552821, - "activation_energy_ref": 84.38774526724592, - "activation_energy_abs_error": 6.085474331717705, - "enthalpy_of_reaction_pred": -11.372633541090181, - "enthalpy_of_reaction_ref": -7.33802197696059, - "enthalpy_of_reaction_abs_error": 4.034611564129591 - }, - "003035": { - "activation_energy_pred": 98.97569190728245, - "activation_energy_ref": 101.8025734849798, - "activation_energy_abs_error": 2.8268815776973497, - "enthalpy_of_reaction_pred": 0.15764046492404304, - "enthalpy_of_reaction_ref": 1.3381156489485875, - "enthalpy_of_reaction_abs_error": 1.1804751840245444 - }, - "001762": { - "activation_energy_pred": 84.05614790532854, - "activation_energy_ref": 86.198998712498, - "activation_energy_abs_error": 2.1428508071694523, - "enthalpy_of_reaction_pred": 68.01060058246367, - "enthalpy_of_reaction_ref": 70.28461348885321, - "enthalpy_of_reaction_abs_error": 2.274012906389544 - }, - "004210": { - "activation_energy_pred": 50.07336768051027, - "activation_energy_ref": 50.88647475844482, - "activation_energy_abs_error": 0.8131070779345464, - "enthalpy_of_reaction_pred": 19.232136720995186, - "enthalpy_of_reaction_ref": 20.15366682392778, - "enthalpy_of_reaction_abs_error": 0.9215301029325929 - }, - "008885": { - "activation_energy_pred": 82.71620395345963, - "activation_energy_ref": 84.59061204461614, - "activation_energy_abs_error": 1.8744080911565106, - "enthalpy_of_reaction_pred": 76.5907458877482, - "enthalpy_of_reaction_ref": 68.94778498722007, - "enthalpy_of_reaction_abs_error": 7.642960900528124 - }, - "010046": { - "activation_energy_pred": 107.62339741180767, - "activation_energy_ref": 109.28937468971708, - "activation_energy_abs_error": 1.6659772779094055, - "enthalpy_of_reaction_pred": 69.36180456753937, - "enthalpy_of_reaction_ref": 72.99645136727486, - "enthalpy_of_reaction_abs_error": 3.634646799735492 - }, - "006123": { - "activation_energy_pred": 110.47218581367633, - "activation_energy_ref": 111.73281510433299, - "activation_energy_abs_error": 1.2606292906566523, - "enthalpy_of_reaction_pred": 60.319997900689486, - "enthalpy_of_reaction_ref": 60.3247821633413, - "enthalpy_of_reaction_abs_error": 0.0047842626518104225 - }, - "011194": { - "activation_energy_pred": 64.13714915857418, - "activation_energy_ref": 67.06549897813238, - "activation_energy_abs_error": 2.928349819558207, - "enthalpy_of_reaction_pred": 61.2996207899123, - "enthalpy_of_reaction_ref": 62.06295284588123, - "enthalpy_of_reaction_abs_error": 0.763332055968931 - }, - "009957": { - "activation_energy_pred": 85.0019906949019, - "activation_energy_ref": 85.66717642059666, - "activation_energy_abs_error": 0.6651857256947551, - "enthalpy_of_reaction_pred": 1.8128653466701508, - "enthalpy_of_reaction_ref": 1.6261864754196722, - "enthalpy_of_reaction_abs_error": 0.18667887125047855 - }, - "003451": { - "activation_energy_pred": 99.88775459720637, - "activation_energy_ref": 103.15586927786353, - "activation_energy_abs_error": 3.2681146806571633, - "enthalpy_of_reaction_pred": 90.63200729939854, - "enthalpy_of_reaction_ref": 94.3155980836018, - "enthalpy_of_reaction_abs_error": 3.683590784203261 - }, - "002583": { - "activation_energy_pred": 68.83258300673333, - "activation_energy_ref": 71.32592764683068, - "activation_energy_abs_error": 2.493344640097348, - "enthalpy_of_reaction_pred": 25.40263491953374, - "enthalpy_of_reaction_ref": 30.907124224147992, - "enthalpy_of_reaction_abs_error": 5.504489304614253 - }, - "001306": { - "activation_energy_pred": 66.90711732799537, - "activation_energy_ref": 69.05091767155682, - "activation_energy_abs_error": 2.143800343561452, - "enthalpy_of_reaction_pred": -9.942609323567012, - "enthalpy_of_reaction_ref": -8.571668472024612, - "enthalpy_of_reaction_abs_error": 1.3709408515424002 - }, - "004674": { - "activation_energy_pred": 70.94946925004479, - "activation_energy_ref": 72.36126251830137, - "activation_energy_abs_error": 1.411793268256588, - "enthalpy_of_reaction_pred": 71.81649180714157, - "enthalpy_of_reaction_ref": 70.40031192442984, - "enthalpy_of_reaction_abs_error": 1.416179882711731 - }, - "001134": { - "activation_energy_pred": 60.60149873094633, - "activation_energy_ref": 69.10950597000192, - "activation_energy_abs_error": 8.508007239055587, - "enthalpy_of_reaction_pred": 55.219202857027994, - "enthalpy_of_reaction_ref": 55.78845760654076, - "enthalpy_of_reaction_abs_error": 0.5692547495127656 - }, - "005594": { - "activation_energy_pred": 45.828335160709685, - "activation_energy_ref": 47.862411081179744, - "activation_energy_abs_error": 2.034075920470059, - "enthalpy_of_reaction_pred": 7.735642814601306, - "enthalpy_of_reaction_ref": 11.61133002617862, - "enthalpy_of_reaction_abs_error": 3.875687211577315 - }, - "001908": { - "activation_energy_pred": 77.46902847805177, - "activation_energy_ref": 81.44336826217477, - "activation_energy_abs_error": 3.9743397841230035, - "enthalpy_of_reaction_pred": 20.13293937771232, - "enthalpy_of_reaction_ref": 16.269300302112242, - "enthalpy_of_reaction_abs_error": 3.8636390756000765 - }, - "004446": { - "activation_energy_pred": 74.72158037504414, - "activation_energy_ref": 81.88510146949557, - "activation_energy_abs_error": 7.163521094451426, - "enthalpy_of_reaction_pred": 37.372050220757956, - "enthalpy_of_reaction_ref": 40.699751703155925, - "enthalpy_of_reaction_abs_error": 3.32770148239797 - }, - "010274": { - "activation_energy_pred": 84.83309019674198, - "activation_energy_ref": 91.42356760319672, - "activation_energy_abs_error": 6.590477406454738, - "enthalpy_of_reaction_pred": 51.30071130028227, - "enthalpy_of_reaction_ref": 47.99815160385333, - "enthalpy_of_reaction_abs_error": 3.3025596964289434 - }, - "006311": { - "activation_energy_pred": 86.44327494563186, - "activation_energy_ref": 86.54262445669156, - "activation_energy_abs_error": 0.09934951105969958, - "enthalpy_of_reaction_pred": 72.12051270378288, - "enthalpy_of_reaction_ref": 73.11554701355635, - "enthalpy_of_reaction_abs_error": 0.9950343097734731 - }, - "003663": { - "activation_energy_pred": 106.02447269609547, - "activation_energy_ref": 101.54247094300808, - "activation_energy_abs_error": 4.482001753087388, - "enthalpy_of_reaction_pred": 18.725435226602713, - "enthalpy_of_reaction_ref": 19.45184387578047, - "enthalpy_of_reaction_abs_error": 0.7264086491777562 - }, - "009359": { - "activation_energy_pred": 44.330750743916724, - "activation_energy_ref": 46.72495362733025, - "activation_energy_abs_error": 2.394202883413527, - "enthalpy_of_reaction_pred": -23.612289639306255, - "enthalpy_of_reaction_ref": -20.043151930178283, - "enthalpy_of_reaction_abs_error": 3.569137709127972 - }, - "010628": { - "activation_energy_pred": 103.77246605430264, - "activation_energy_ref": 112.31427094651735, - "activation_energy_abs_error": 8.541804892214714, - "enthalpy_of_reaction_pred": 18.488974529202096, - "enthalpy_of_reaction_ref": 20.831116928398842, - "enthalpy_of_reaction_abs_error": 2.342142399196746 - }, - "009705": { - "activation_energy_pred": 92.8614938747778, - "activation_energy_ref": 93.71609067698591, - "activation_energy_abs_error": 0.854596802208107, - "enthalpy_of_reaction_pred": 84.72048986467416, - "enthalpy_of_reaction_ref": 82.64120793837355, - "enthalpy_of_reaction_abs_error": 2.0792819263006095 - }, - "004826": { - "activation_energy_pred": 61.13072029175237, - "activation_energy_ref": 64.3590539158613, - "activation_energy_abs_error": 3.2283336241089273, - "enthalpy_of_reaction_pred": 8.321164541470353, - "enthalpy_of_reaction_ref": 10.580784557881998, - "enthalpy_of_reaction_abs_error": 2.2596200164116453 - }, - "001568": { - "activation_energy_pred": 67.06475779291941, - "activation_energy_ref": 69.07452934619505, - "activation_energy_abs_error": 2.009771553275641, - "enthalpy_of_reaction_pred": 13.52329988402198, - "enthalpy_of_reaction_ref": 14.406410296389367, - "enthalpy_of_reaction_abs_error": 0.8831104123673867 - }, - "000688": { - "activation_energy_pred": 109.28988232673146, - "activation_energy_ref": 111.77166785401641, - "activation_energy_abs_error": 2.4817855272849556, - "enthalpy_of_reaction_pred": 46.52645721967565, - "enthalpy_of_reaction_ref": 48.082258578098845, - "enthalpy_of_reaction_abs_error": 1.5558013584231958 - }, - "004228": { - "activation_energy_pred": 117.96010789767024, - "activation_energy_ref": 125.07696924428456, - "activation_energy_abs_error": 7.116861346614314, - "enthalpy_of_reaction_pred": 88.12101989376242, - "enthalpy_of_reaction_ref": 106.8308039555559, - "enthalpy_of_reaction_abs_error": 18.70978406179347 - }, - "003831": { - "activation_energy_pred": 70.82560888474109, - "activation_energy_ref": 72.5728841193777, - "activation_energy_abs_error": 1.7472752346366178, - "enthalpy_of_reaction_pred": -5.337255741062108, - "enthalpy_of_reaction_ref": -7.215343816526001, - "enthalpy_of_reaction_abs_error": 1.878088075463893 - }, - "009537": { - "activation_energy_pred": 93.84111676397151, - "activation_energy_ref": 95.82061631185934, - "activation_energy_abs_error": 1.9794995478878263, - "enthalpy_of_reaction_pred": 70.30764735711273, - "enthalpy_of_reaction_ref": 71.74686450071749, - "enthalpy_of_reaction_abs_error": 1.4392171436047647 - }, - "003469": { - "activation_energy_pred": 67.1323179921601, - "activation_energy_ref": 66.91839099628851, - "activation_energy_abs_error": 0.2139269958715886, - "enthalpy_of_reaction_pred": 50.15218791295774, - "enthalpy_of_reaction_ref": 50.78952875256073, - "enthalpy_of_reaction_abs_error": 0.6373408396029845 - }, - "008081": { - "activation_energy_pred": 102.28614167071646, - "activation_energy_ref": 102.23913739493582, - "activation_energy_abs_error": 0.04700427578063682, - "enthalpy_of_reaction_pred": 9.503468028415227, - "enthalpy_of_reaction_ref": 8.236290335538797, - "enthalpy_of_reaction_abs_error": 1.2671776928764302 - }, - "010842": { - "activation_energy_pred": 92.21967198184575, - "activation_energy_ref": 98.75240993264015, - "activation_energy_abs_error": 6.532737950794399, - "enthalpy_of_reaction_pred": 6.508299194800202, - "enthalpy_of_reaction_ref": 4.942267762613483, - "enthalpy_of_reaction_abs_error": 1.566031432186719 - }, - "009153": { - "activation_energy_pred": 96.31832406995818, - "activation_energy_ref": 97.91221236548154, - "activation_energy_abs_error": 1.5938882955233566, - "enthalpy_of_reaction_pred": 75.32962216832675, - "enthalpy_of_reaction_ref": 72.68856103139115, - "enthalpy_of_reaction_abs_error": 2.6410611369356047 - }, - "006927": { - "activation_energy_pred": 126.38261273803073, - "activation_energy_ref": 129.65350190844038, - "activation_energy_abs_error": 3.270889170409646, - "enthalpy_of_reaction_pred": 95.03468028412317, - "enthalpy_of_reaction_ref": 84.85289348769584, - "enthalpy_of_reaction_abs_error": 10.181786796427332 - }, - "006329": { - "activation_energy_pred": 58.50713255407754, - "activation_energy_ref": 59.18744820341817, - "activation_energy_abs_error": 0.6803156493406277, - "enthalpy_of_reaction_pred": -18.432674363139085, - "enthalpy_of_reaction_ref": -19.193776409723796, - "enthalpy_of_reaction_abs_error": 0.7611020465847105 - }, - "002789": { - "activation_energy_pred": 62.22294351304299, - "activation_energy_ref": 61.681530826957896, - "activation_energy_abs_error": 0.5414126860850956, - "enthalpy_of_reaction_pred": 29.546327140473295, - "enthalpy_of_reaction_ref": 29.173560025752522, - "enthalpy_of_reaction_abs_error": 0.37276711472077295 - }, - "009361": { - "activation_energy_pred": 62.29050371228368, - "activation_energy_ref": 60.89159613929223, - "activation_energy_abs_error": 1.3989075729914475, - "enthalpy_of_reaction_pred": -2.724928036594065, - "enthalpy_of_reaction_ref": -0.6401665677258279, - "enthalpy_of_reaction_abs_error": 2.084761468868237 - }, - "001930": { - "activation_energy_pred": 71.32105034592678, - "activation_energy_ref": 73.74566728048376, - "activation_energy_abs_error": 2.4246169345569797, - "enthalpy_of_reaction_pred": 10.381750618718797, - "enthalpy_of_reaction_ref": 15.100875319709303, - "enthalpy_of_reaction_abs_error": 4.7191247009905055 - }, - "000218": { - "activation_energy_pred": 135.0640983421472, - "activation_energy_ref": 137.83432975842152, - "activation_energy_abs_error": 2.770231416274328, - "enthalpy_of_reaction_pred": 23.342048842285294, - "enthalpy_of_reaction_ref": 22.900113605661318, - "enthalpy_of_reaction_abs_error": 0.4419352366239764 - }, - "008849": { - "activation_energy_pred": 95.2598809482879, - "activation_energy_ref": 108.18170893739443, - "activation_energy_abs_error": 12.921827989106532, - "enthalpy_of_reaction_pred": 12.318476330663543, - "enthalpy_of_reaction_ref": 14.135964955406962, - "enthalpy_of_reaction_abs_error": 1.8174886247434188 - }, - "011158": { - "activation_energy_pred": 109.4475227916555, - "activation_energy_ref": 110.65859121314134, - "activation_energy_abs_error": 1.2110684214858338, - "enthalpy_of_reaction_pred": 50.084627713717055, - "enthalpy_of_reaction_ref": 49.962885828717845, - "enthalpy_of_reaction_abs_error": 0.12174188499921001 - }, - "007801": { - "activation_energy_pred": 122.39656098204432, - "activation_energy_ref": 124.5984981196525, - "activation_energy_abs_error": 2.2019371376081835, - "enthalpy_of_reaction_pred": 17.90345280233305, - "enthalpy_of_reaction_ref": 19.228595842403593, - "enthalpy_of_reaction_abs_error": 1.325143040070543 - }, - "008075": { - "activation_energy_pred": 74.92426097279531, - "activation_energy_ref": 74.82016984859365, - "activation_energy_abs_error": 0.10409112420165911, - "enthalpy_of_reaction_pred": 18.466454462788533, - "enthalpy_of_reaction_ref": 18.332589090656256, - "enthalpy_of_reaction_abs_error": 0.13386537213227712 - }, - "008247": { - "activation_energy_pred": 82.2432825586875, - "activation_energy_ref": 83.67582475079689, - "activation_energy_abs_error": 1.4325421921093948, - "enthalpy_of_reaction_pred": 74.42881951160962, - "enthalpy_of_reaction_ref": 72.80161056132056, - "enthalpy_of_reaction_abs_error": 1.6272089502890594 - }, - "009395": { - "activation_energy_pred": 96.81376553114387, - "activation_energy_ref": 94.77940575563116, - "activation_energy_abs_error": 2.034359775512712, - "enthalpy_of_reaction_pred": 24.52435232923017, - "enthalpy_of_reaction_ref": 23.539348447375232, - "enthalpy_of_reaction_abs_error": 0.9850038818549365 - }, - "005558": { - "activation_energy_pred": 79.51835452209343, - "activation_energy_ref": 82.17916676824098, - "activation_energy_abs_error": 2.660812246147543, - "enthalpy_of_reaction_pred": -5.87773733510403, - "enthalpy_of_reaction_ref": -2.6077420926303603, - "enthalpy_of_reaction_abs_error": 3.2699952424736694 - }, - "000816": { - "activation_energy_pred": 68.51730207688524, - "activation_energy_ref": 71.10920527251437, - "activation_energy_abs_error": 2.591903195629129, - "enthalpy_of_reaction_pred": 60.747879162663594, - "enthalpy_of_reaction_ref": 60.865220975800185, - "enthalpy_of_reaction_abs_error": 0.11734181313659064 - }, - "002319": { - "activation_energy_pred": 84.2700885362865, - "activation_energy_ref": 87.46637578582158, - "activation_energy_abs_error": 3.1962872495350894, - "enthalpy_of_reaction_pred": 60.624018797359895, - "enthalpy_of_reaction_ref": 60.46437371149659, - "enthalpy_of_reaction_abs_error": 0.1596450858633034 - }, - "008623": { - "activation_energy_pred": 51.188110968185356, - "activation_energy_ref": 52.22868051397381, - "activation_energy_abs_error": 1.0405695457884576, - "enthalpy_of_reaction_pred": 20.06537917847163, - "enthalpy_of_reaction_ref": 21.407361806632252, - "enthalpy_of_reaction_abs_error": 1.341982628160622 - }, - "005900": { - "activation_energy_pred": 71.69263144183788, - "activation_energy_ref": 74.95075644791359, - "activation_energy_abs_error": 3.2581250060757156, - "enthalpy_of_reaction_pred": 64.31730968994088, - "enthalpy_of_reaction_ref": 68.61837572068907, - "enthalpy_of_reaction_abs_error": 4.3010660307481885 - }, - "002917": { - "activation_energy_pred": 95.66524214381934, - "activation_energy_ref": 96.99627051697462, - "activation_energy_abs_error": 1.3310283731552772, - "enthalpy_of_reaction_pred": 42.33772486590897, - "enthalpy_of_reaction_ref": 44.05212054410367, - "enthalpy_of_reaction_abs_error": 1.7143956781947054 - }, - "007459": { - "activation_energy_pred": 112.24001102749025, - "activation_energy_ref": 113.36968185333535, - "activation_energy_abs_error": 1.1296708258450963, - "enthalpy_of_reaction_pred": 73.19021585863084, - "enthalpy_of_reaction_ref": 75.57774876843905, - "enthalpy_of_reaction_abs_error": 2.3875329098082148 - }, - "008411": { - "activation_energy_pred": 73.59557705413317, - "activation_energy_ref": 76.60795789174153, - "activation_energy_abs_error": 3.0123808376083616, - "enthalpy_of_reaction_pred": 69.7671657630708, - "enthalpy_of_reaction_ref": 71.6982007662591, - "enthalpy_of_reaction_abs_error": 1.931035003188299 - }, - "001133": { - "activation_energy_pred": 95.98052307366743, - "activation_energy_ref": 98.96225317192147, - "activation_energy_abs_error": 2.9817300982540473, - "enthalpy_of_reaction_pred": 20.831061436678283, - "enthalpy_of_reaction_ref": 20.314423324598465, - "enthalpy_of_reaction_abs_error": 0.5166381120798178 - }, - "005593": { - "activation_energy_pred": 60.06101713690441, - "activation_energy_ref": 61.06212578591658, - "activation_energy_abs_error": 1.001108649012167, - "enthalpy_of_reaction_pred": 20.425700241175946, - "enthalpy_of_reaction_ref": 21.013981842115754, - "enthalpy_of_reaction_abs_error": 0.5882816009398084 - }, - "004441": { - "activation_energy_pred": 68.10068084814702, - "activation_energy_ref": 69.56433278950863, - "activation_energy_abs_error": 1.4636519413616043, - "enthalpy_of_reaction_pred": 62.32428381193313, - "enthalpy_of_reaction_ref": 66.0989868332399, - "enthalpy_of_reaction_abs_error": 3.7747030213067774 - }, - "010273": { - "activation_energy_pred": 74.87922083996818, - "activation_energy_ref": 76.11362113192445, - "activation_energy_abs_error": 1.2344002919562627, - "enthalpy_of_reaction_pred": 3.3780099627038, - "enthalpy_of_reaction_ref": -1.8635021412046626, - "enthalpy_of_reaction_abs_error": 5.2415121039084624 - }, - "006316": { - "activation_energy_pred": 69.99236642726464, - "activation_energy_ref": 72.14040880996617, - "activation_energy_abs_error": 2.148042382701533, - "enthalpy_of_reaction_pred": 37.653551050956594, - "enthalpy_of_reaction_ref": 40.531326974218246, - "enthalpy_of_reaction_abs_error": 2.8777759232616518 - }, - "003664": { - "activation_energy_pred": 114.00783624130418, - "activation_energy_ref": 118.25887794137816, - "activation_energy_abs_error": 4.2510417000739835, - "enthalpy_of_reaction_pred": 41.86480347113684, - "enthalpy_of_reaction_ref": 41.19456242083106, - "enthalpy_of_reaction_abs_error": 0.6702410503057763 - }, - "010041": { - "activation_energy_pred": 117.23946577229071, - "activation_energy_ref": 119.1226281345298, - "activation_energy_abs_error": 1.8831623622390907, - "enthalpy_of_reaction_pred": 57.35860916675301, - "enthalpy_of_reaction_ref": 61.241707695648074, - "enthalpy_of_reaction_abs_error": 3.8830985288950615 - }, - "008882": { - "activation_energy_pred": 70.938209216838, - "activation_energy_ref": 71.80491295267711, - "activation_energy_abs_error": 0.8667037358391099, - "enthalpy_of_reaction_pred": 47.449779942806344, - "enthalpy_of_reaction_ref": 46.25462481431896, - "enthalpy_of_reaction_abs_error": 1.1951551284873858 - }, - "009950": { - "activation_energy_pred": 49.92698724879301, - "activation_energy_ref": 54.652292194688926, - "activation_energy_abs_error": 4.725304945895914, - "enthalpy_of_reaction_pred": 2.815008302248316, - "enthalpy_of_reaction_ref": 2.380410729761934, - "enthalpy_of_reaction_abs_error": 0.434597572486382 - }, - "011193": { - "activation_energy_pred": 85.64381258780486, - "activation_energy_ref": 86.28782920140657, - "activation_energy_abs_error": 0.6440166136017069, - "enthalpy_of_reaction_pred": 2.860048435104545, - "enthalpy_of_reaction_ref": -0.11081258422927931, - "enthalpy_of_reaction_abs_error": 2.9708610193338245 - }, - "006124": { - "activation_energy_pred": 83.84220727434149, - "activation_energy_ref": 85.97357955915504, - "activation_energy_abs_error": 2.1313722848135512, - "enthalpy_of_reaction_pred": 64.45243008839316, - "enthalpy_of_reaction_ref": 64.23263994065928, - "enthalpy_of_reaction_abs_error": 0.21979014773387462 - }, - "003456": { - "activation_energy_pred": 64.83527121754014, - "activation_energy_ref": 67.06807622217457, - "activation_energy_abs_error": 2.2328050046344288, - "enthalpy_of_reaction_pred": -2.161926376109477, - "enthalpy_of_reaction_ref": 0.5651976998487953, - "enthalpy_of_reaction_abs_error": 2.7271240759582724 - }, - "002584": { - "activation_energy_pred": 80.31781687992043, - "activation_energy_ref": 83.16456920662313, - "activation_energy_abs_error": 2.846752326702699, - "enthalpy_of_reaction_pred": 20.740981171024032, - "enthalpy_of_reaction_ref": 21.4445516562555, - "enthalpy_of_reaction_abs_error": 0.7035704852314666 - }, - "006918": { - "activation_energy_pred": 90.3505064691708, - "activation_energy_ref": 91.66131876051077, - "activation_energy_abs_error": 1.3108122913399711, - "enthalpy_of_reaction_pred": -0.20268059775116853, - "enthalpy_of_reaction_ref": -0.9550680668035056, - "enthalpy_of_reaction_abs_error": 0.7523874690523371 - }, - "001301": { - "activation_energy_pred": 136.37026219442487, - "activation_energy_ref": 142.8246707690414, - "activation_energy_abs_error": 6.4544085746165365, - "enthalpy_of_reaction_pred": 6.924920423538424, - "enthalpy_of_reaction_ref": 7.980402900051558, - "enthalpy_of_reaction_abs_error": 1.0554824765131343 - }, - "004673": { - "activation_energy_pred": 82.99770478368737, - "activation_energy_ref": 83.56569527334068, - "activation_energy_abs_error": 0.5679904896533117, - "enthalpy_of_reaction_pred": 74.34999927916215, - "enthalpy_of_reaction_ref": 70.22244499804219, - "enthalpy_of_reaction_abs_error": 4.127554281119956 - }, - "006540": { - "activation_energy_pred": 68.77628284067032, - "activation_energy_ref": 68.72917424867046, - "activation_energy_abs_error": 0.04710859199985862, - "enthalpy_of_reaction_pred": 52.15647382417228, - "enthalpy_of_reaction_ref": 40.28481164330151, - "enthalpy_of_reaction_abs_error": 11.871662180870771 - }, - "007492": { - "activation_energy_pred": 66.52427619887749, - "activation_energy_ref": 78.41245531928143, - "activation_energy_abs_error": 11.888179120403947, - "enthalpy_of_reaction_pred": -14.570482972456375, - "enthalpy_of_reaction_ref": -22.945350008958485, - "enthalpy_of_reaction_abs_error": 8.37486703650211 - }, - "010425": { - "activation_energy_pred": 49.026184592046775, - "activation_energy_ref": 49.726964488916565, - "activation_energy_abs_error": 0.7007798968697898, - "enthalpy_of_reaction_pred": -2.4321671731595416, - "enthalpy_of_reaction_ref": -1.061252329556737, - "enthalpy_of_reaction_abs_error": 1.3709148436028045 - }, - "009508": { - "activation_energy_pred": 90.55318706692196, - "activation_energy_ref": 90.64184343745, - "activation_energy_abs_error": 0.08865637052804232, - "enthalpy_of_reaction_pred": 87.87329916318413, - "enthalpy_of_reaction_ref": 60.64622607600177, - "enthalpy_of_reaction_abs_error": 27.22707308718236 - }, - "003032": { - "activation_energy_pred": 50.03958758088993, - "activation_energy_ref": 53.19202643443714, - "activation_energy_abs_error": 3.15243885354721, - "enthalpy_of_reaction_pred": 24.97475365761784, - "enthalpy_of_reaction_ref": 25.49839486379642, - "enthalpy_of_reaction_abs_error": 0.5236412061785813 - }, - "001765": { - "activation_energy_pred": 85.47491208967404, - "activation_energy_ref": 86.19204389976221, - "activation_energy_abs_error": 0.7171318100881763, - "enthalpy_of_reaction_pred": 92.4336126128328, - "enthalpy_of_reaction_ref": 80.05674638360506, - "enthalpy_of_reaction_abs_error": 12.376866229227744 - }, - "004217": { - "activation_energy_pred": 133.23997296229936, - "activation_energy_ref": 135.64747055378393, - "activation_energy_abs_error": 2.407497591484571, - "enthalpy_of_reaction_pred": 72.52587389928522, - "enthalpy_of_reaction_ref": 68.59885628623306, - "enthalpy_of_reaction_abs_error": 3.9270176130521577 - }, - "004819": { - "activation_energy_pred": 50.59132920810953, - "activation_energy_ref": 54.13860580441542, - "activation_energy_abs_error": 3.547276596305892, - "enthalpy_of_reaction_pred": 14.243942009401508, - "enthalpy_of_reaction_ref": 16.13547443630523, - "enthalpy_of_reaction_abs_error": 1.8915324269037228 - }, - "000485": { - "activation_energy_pred": 64.9816516492574, - "activation_energy_ref": 67.32438132798416, - "activation_energy_abs_error": 2.342729678726755, - "enthalpy_of_reaction_pred": 31.055171590473037, - "enthalpy_of_reaction_ref": 32.83923661726294, - "enthalpy_of_reaction_abs_error": 1.7840650267899036 - }, - "001557": { - "activation_energy_pred": 104.65074864460621, - "activation_energy_ref": 114.72536450394546, - "activation_energy_abs_error": 10.074615859339247, - "enthalpy_of_reaction_pred": 18.275033898244146, - "enthalpy_of_reaction_ref": 17.882628669700352, - "enthalpy_of_reaction_abs_error": 0.3924052285437938 - }, - "004025": { - "activation_energy_pred": 97.82716851995792, - "activation_energy_ref": 99.82854954744107, - "activation_energy_abs_error": 2.0013810274831485, - "enthalpy_of_reaction_pred": 66.32159560112632, - "enthalpy_of_reaction_ref": 68.79715937565197, - "enthalpy_of_reaction_abs_error": 2.4755637745256536 - }, - "006772": { - "activation_energy_pred": 52.22403402341297, - "activation_energy_ref": 52.38517660202342, - "activation_energy_abs_error": 0.1611425786104519, - "enthalpy_of_reaction_pred": 8.129743976896862, - "enthalpy_of_reaction_ref": 7.92825115431333, - "enthalpy_of_reaction_abs_error": 0.20149282258353196 - }, - "010617": { - "activation_energy_pred": 74.78914057428483, - "activation_energy_ref": 73.12512858083937, - "activation_energy_abs_error": 1.664011993445456, - "enthalpy_of_reaction_pred": 14.570482972456375, - "enthalpy_of_reaction_ref": 15.94060307048494, - "enthalpy_of_reaction_abs_error": 1.3701200980285648 - }, - "003200": { - "activation_energy_pred": 83.00896481686505, - "activation_energy_ref": 86.15146794635803, - "activation_energy_abs_error": 3.1425031294929795, - "enthalpy_of_reaction_pred": 52.76451561745489, - "enthalpy_of_reaction_ref": 52.828226073121186, - "enthalpy_of_reaction_abs_error": 0.06371045566629618 - }, - "002928": { - "activation_energy_pred": 49.397765687986976, - "activation_energy_ref": 50.96547041719896, - "activation_energy_abs_error": 1.5677047292119823, - "enthalpy_of_reaction_pred": 26.5961984397145, - "enthalpy_of_reaction_ref": 26.278914650698425, - "enthalpy_of_reaction_abs_error": 0.31728378901607357 - }, - "011503": { - "activation_energy_pred": 38.802074438281124, - "activation_energy_ref": 36.997178810910555, - "activation_energy_abs_error": 1.8048956273705699, - "enthalpy_of_reaction_pred": 35.49162467481801, - "enthalpy_of_reaction_ref": 32.557257276028395, - "enthalpy_of_reaction_abs_error": 2.934367398789618 - }, - "007466": { - "activation_energy_pred": 107.57835727895144, - "activation_energy_ref": 108.35618599501322, - "activation_energy_abs_error": 0.7778287160617765, - "enthalpy_of_reaction_pred": 49.90446718237945, - "enthalpy_of_reaction_ref": 49.99394936635508, - "enthalpy_of_reaction_abs_error": 0.08948218397563323 - }, - "002114": { - "activation_energy_pred": 85.93657345121028, - "activation_energy_ref": 87.01160738742328, - "activation_energy_abs_error": 1.0750339362130035, - "enthalpy_of_reaction_pred": 64.88031135036726, - "enthalpy_of_reaction_ref": 63.999513778981054, - "enthalpy_of_reaction_abs_error": 0.8807975713862106 - }, - "000643": { - "activation_energy_pred": 68.82132297352655, - "activation_energy_ref": 70.65229342732346, - "activation_energy_abs_error": 1.8309704537969083, - "enthalpy_of_reaction_pred": 63.743047996249516, - "enthalpy_of_reaction_ref": 65.2666121753573, - "enthalpy_of_reaction_abs_error": 1.5235641791077796 - }, - "001791": { - "activation_energy_pred": 48.012781603232725, - "activation_energy_ref": 50.427086823707214, - "activation_energy_abs_error": 2.414305220474489, - "enthalpy_of_reaction_pred": -0.9908829224004876, - "enthalpy_of_reaction_ref": -0.4485348449961748, - "enthalpy_of_reaction_abs_error": 0.5423480774043128 - }, - "005331": { - "activation_energy_pred": 121.65339879022213, - "activation_energy_ref": 123.99700483394554, - "activation_energy_abs_error": 2.343606043723412, - "enthalpy_of_reaction_pred": 44.36453084353707, - "enthalpy_of_reaction_ref": 44.5062224646681, - "enthalpy_of_reaction_abs_error": 0.14169162113103084 - }, - "000471": { - "activation_energy_pred": 92.78267364230123, - "activation_energy_ref": 94.16323929085047, - "activation_energy_abs_error": 1.3805656485492364, - "enthalpy_of_reaction_pred": 22.711486982589122, - "enthalpy_of_reaction_ref": 23.457726598746376, - "enthalpy_of_reaction_abs_error": 0.7462396161572542 - }, - "005103": { - "activation_energy_pred": 53.66531827417202, - "activation_energy_ref": 55.48423525155522, - "activation_energy_abs_error": 1.8189169773831964, - "enthalpy_of_reaction_pred": 7.656822582124732, - "enthalpy_of_reaction_ref": 8.145916738139931, - "enthalpy_of_reaction_abs_error": 0.4890941560151987 - }, - "006786": { - "activation_energy_pred": 56.14252558015869, - "activation_energy_ref": 60.4396506549092, - "activation_energy_abs_error": 4.297125074750511, - "enthalpy_of_reaction_pred": -6.3731787962897215, - "enthalpy_of_reaction_ref": -2.6339509661775082, - "enthalpy_of_reaction_abs_error": 3.7392278301122133 - }, - "011731": { - "activation_energy_pred": 88.627721388184, - "activation_energy_ref": 95.1964257582149, - "activation_energy_abs_error": 6.5687043700309005, - "enthalpy_of_reaction_pred": 32.0573145460512, - "enthalpy_of_reaction_ref": 15.412582795601338, - "enthalpy_of_reaction_abs_error": 16.644731750449864 - }, - "007654": { - "activation_energy_pred": 69.96984636085108, - "activation_energy_ref": 70.87627564676222, - "activation_energy_abs_error": 0.9064292859111447, - "enthalpy_of_reaction_pred": 60.33125793392537, - "enthalpy_of_reaction_ref": 59.28039716236526, - "enthalpy_of_reaction_abs_error": 1.0508607715601102 - }, - "002326": { - "activation_energy_pred": 79.70977508663782, - "activation_energy_ref": 84.01631972481846, - "activation_energy_abs_error": 4.30654463818064, - "enthalpy_of_reaction_pred": 13.072898555663414, - "enthalpy_of_reaction_ref": 16.218143472651718, - "enthalpy_of_reaction_abs_error": 3.145244916988304 - }, - "000015": { - "activation_energy_pred": 52.08891362493159, - "activation_energy_ref": 53.378421779110795, - "activation_energy_abs_error": 1.2895081541792024, - "enthalpy_of_reaction_pred": 0.9233227231597994, - "enthalpy_of_reaction_ref": 1.1630064383789431, - "enthalpy_of_reaction_abs_error": 0.23968371521914378 - }, - "005567": { - "activation_energy_pred": 112.62285215660813, - "activation_energy_ref": 114.56455002134317, - "activation_energy_abs_error": 1.9416978647350334, - "enthalpy_of_reaction_pred": 36.18974673378398, - "enthalpy_of_reaction_ref": 37.01501338250819, - "enthalpy_of_reaction_abs_error": 0.8252666487242095 - }, - "000829": { - "activation_energy_pred": 140.20993351872312, - "activation_energy_ref": 144.68582414239063, - "activation_energy_abs_error": 4.47589062366751, - "enthalpy_of_reaction_pred": 27.87984222554951, - "enthalpy_of_reaction_ref": 28.45864139465266, - "enthalpy_of_reaction_abs_error": 0.5787991691031493 - }, - "010287": { - "activation_energy_pred": 72.80737472951296, - "activation_energy_ref": 72.72361433680635, - "activation_energy_abs_error": 0.0837603927066084, - "enthalpy_of_reaction_pred": 48.84602406070917, - "enthalpy_of_reaction_ref": 49.79807593071018, - "enthalpy_of_reaction_abs_error": 0.9520518700010143 - }, - "007230": { - "activation_energy_pred": 60.98433986003511, - "activation_energy_ref": 62.24608890642412, - "activation_energy_abs_error": 1.2617490463890135, - "enthalpy_of_reaction_pred": 5.359775807475671, - "enthalpy_of_reaction_ref": 7.649510201154044, - "enthalpy_of_reaction_abs_error": 2.2897343936783727 - }, - "011355": { - "activation_energy_pred": 83.67330677621067, - "activation_energy_ref": 79.23498008679599, - "activation_energy_abs_error": 4.43832668941468, - "enthalpy_of_reaction_pred": 51.76237266184762, - "enthalpy_of_reaction_ref": 55.492479031468974, - "enthalpy_of_reaction_abs_error": 3.7301063696213532 - }, - "003690": { - "activation_energy_pred": 53.11357664692332, - "activation_energy_ref": 53.52678440333693, - "activation_energy_abs_error": 0.4132077564136125, - "enthalpy_of_reaction_pred": -25.019793790444965, - "enthalpy_of_reaction_ref": -23.32826311586541, - "enthalpy_of_reaction_abs_error": 1.6915306745795533 - }, - "008278": { - "activation_energy_pred": 102.84914333117194, - "activation_energy_ref": 105.1304494398355, - "activation_energy_abs_error": 2.281306108663557, - "enthalpy_of_reaction_pred": 17.002650145615917, - "enthalpy_of_reaction_ref": 16.928497474553296, - "enthalpy_of_reaction_abs_error": 0.07415267106262036 - }, - "002742": { - "activation_energy_pred": 75.04812133809901, - "activation_energy_ref": 77.8539576633193, - "activation_energy_abs_error": 2.805836325220298, - "enthalpy_of_reaction_pred": 69.05778367089806, - "enthalpy_of_reaction_ref": 71.90055455474067, - "enthalpy_of_reaction_abs_error": 2.8427708838426042 - }, - "007002": { - "activation_energy_pred": 86.31941458035726, - "activation_energy_ref": 88.68948915827787, - "activation_energy_abs_error": 2.3700745779206045, - "enthalpy_of_reaction_pred": 20.44822030758951, - "enthalpy_of_reaction_ref": 19.638947992381873, - "enthalpy_of_reaction_abs_error": 0.809272315207636 - }, - "008876": { - "activation_energy_pred": 106.94779541925527, - "activation_energy_ref": 110.13669373618905, - "activation_energy_abs_error": 3.1888983169337735, - "enthalpy_of_reaction_pred": 55.17416272420087, - "enthalpy_of_reaction_ref": 57.48500928946305, - "enthalpy_of_reaction_abs_error": 2.3108465652621817 - }, - "011167": { - "activation_energy_pred": 127.0131745977269, - "activation_energy_ref": 133.72137252500397, - "activation_energy_abs_error": 6.7081979272770695, - "enthalpy_of_reaction_pred": 60.51141846526298, - "enthalpy_of_reaction_ref": 68.38317375772749, - "enthalpy_of_reaction_abs_error": 7.871755292464513 - }, - "010889": { - "activation_energy_pred": 72.7848546630994, - "activation_energy_ref": 73.42897148089833, - "activation_energy_abs_error": 0.6441168177989312, - "enthalpy_of_reaction_pred": 51.40205159917241, - "enthalpy_of_reaction_ref": 51.68898109594011, - "enthalpy_of_reaction_abs_error": 0.28692949676769786 - }, - "002570": { - "activation_energy_pred": 146.9096532780677, - "activation_energy_ref": 149.55113602845813, - "activation_energy_abs_error": 2.6414827503904235, - "enthalpy_of_reaction_pred": 101.36281894758577, - "enthalpy_of_reaction_ref": 86.82114496582653, - "enthalpy_of_reaction_abs_error": 14.541673981759232 - }, - "009198": { - "activation_energy_pred": 86.972496506467, - "activation_energy_ref": 89.97315336487372, - "activation_energy_abs_error": 3.000656858406728, - "enthalpy_of_reaction_pred": 10.449310817959486, - "enthalpy_of_reaction_ref": 9.079218447383028, - "enthalpy_of_reaction_abs_error": 1.370092370576458 - }, - "000227": { - "activation_energy_pred": 91.16122886020457, - "activation_energy_ref": 92.65707033581566, - "activation_energy_abs_error": 1.495841475611087, - "enthalpy_of_reaction_pred": 80.07009614931303, - "enthalpy_of_reaction_ref": 78.41339903071639, - "enthalpy_of_reaction_abs_error": 1.6566971185966395 - }, - "005755": { - "activation_energy_pred": 64.88031135036726, - "activation_energy_ref": 67.13751930461149, - "activation_energy_abs_error": 2.2572079542442225, - "enthalpy_of_reaction_pred": -4.594093549269019, - "enthalpy_of_reaction_ref": -3.201295877835946, - "enthalpy_of_reaction_abs_error": 1.3927976714330725 - }, - "004687": { - "activation_energy_pred": 106.3172335595591, - "activation_energy_ref": 113.83935441702488, - "activation_energy_abs_error": 7.522120857465779, - "enthalpy_of_reaction_pred": 38.91467477034894, - "enthalpy_of_reaction_ref": 25.086819195974385, - "enthalpy_of_reaction_abs_error": 13.827855574374553 - }, - "009959": { - "activation_energy_pred": 77.28886794671416, - "activation_energy_ref": 76.22641570470296, - "activation_energy_abs_error": 1.0624522420112044, - "enthalpy_of_reaction_pred": 47.35969967715209, - "enthalpy_of_reaction_ref": 41.80735803034622, - "enthalpy_of_reaction_abs_error": 5.552341646805871 - }, - "010048": { - "activation_energy_pred": 77.73926927507273, - "activation_energy_ref": 79.66722277840017, - "activation_energy_abs_error": 1.9279535033274442, - "enthalpy_of_reaction_pred": 0.47292139477212913, - "enthalpy_of_reaction_ref": -1.9297244686458725, - "enthalpy_of_reaction_abs_error": 2.4026458634180017 - }, - "009165": { - "activation_energy_pred": 87.33281756914221, - "activation_energy_ref": 90.38783947157208, - "activation_energy_abs_error": 3.0550219024298713, - "enthalpy_of_reaction_pred": 83.90976747361128, - "enthalpy_of_reaction_ref": 78.77458550143638, - "enthalpy_of_reaction_abs_error": 5.135181972174905 - }, - "006911": { - "activation_energy_pred": 119.37887208201573, - "activation_energy_ref": 125.42842549071065, - "activation_energy_abs_error": 6.049553408694919, - "enthalpy_of_reaction_pred": 73.19021585863084, - "enthalpy_of_reaction_ref": 72.73039670995786, - "enthalpy_of_reaction_abs_error": 0.45981914867297746 - }, - "010874": { - "activation_energy_pred": 94.08883749454981, - "activation_energy_ref": 99.39375075878343, - "activation_energy_abs_error": 5.304913264233619, - "enthalpy_of_reaction_pred": -4.886854412732646, - "enthalpy_of_reaction_ref": -5.888539464678615, - "enthalpy_of_reaction_abs_error": 1.0016850519459695 - }, - "001308": { - "activation_energy_pred": 90.06900563894305, - "activation_energy_ref": 90.5913067755173, - "activation_energy_abs_error": 0.5223011365742423, - "enthalpy_of_reaction_pred": 77.48028851125855, - "enthalpy_of_reaction_ref": 75.95873962563928, - "enthalpy_of_reaction_abs_error": 1.5215488856192678 - }, - "004448": { - "activation_energy_pred": 65.12803208094556, - "activation_energy_ref": 69.006052251847, - "activation_energy_abs_error": 3.8780201709014364, - "enthalpy_of_reaction_pred": 27.812282026250614, - "enthalpy_of_reaction_ref": 27.323914673761465, - "enthalpy_of_reaction_abs_error": 0.4883673524891492 - }, - "001906": { - "activation_energy_pred": 72.05295250451309, - "activation_energy_ref": 77.52180887872237, - "activation_energy_abs_error": 5.468856374209281, - "enthalpy_of_reaction_pred": -22.2948657538509, - "enthalpy_of_reaction_ref": -21.33785220826394, - "enthalpy_of_reaction_abs_error": 0.9570135455869604 - }, - "009357": { - "activation_energy_pred": 80.28403678030008, - "activation_energy_ref": 89.87321972369682, - "activation_energy_abs_error": 9.589182943396736, - "enthalpy_of_reaction_pred": 13.861100880312733, - "enthalpy_of_reaction_ref": 17.037807173561305, - "enthalpy_of_reaction_abs_error": 3.1767062932485715 - }, - "008285": { - "activation_energy_pred": 73.03257539367769, - "activation_energy_ref": 74.53419891977683, - "activation_energy_abs_error": 1.501623526099138, - "enthalpy_of_reaction_pred": 5.945297534373822, - "enthalpy_of_reaction_ref": 4.605108252319042, - "enthalpy_of_reaction_abs_error": 1.34018928205478 - }, - "004810": { - "activation_energy_pred": 66.77199692945578, - "activation_energy_ref": 66.3639039414993, - "activation_energy_abs_error": 0.4080929879564792, - "enthalpy_of_reaction_pred": 50.692669506999664, - "enthalpy_of_reaction_ref": 51.1819998951687, - "enthalpy_of_reaction_abs_error": 0.4893303881690372 - }, - "003209": { - "activation_energy_pred": 81.95052169525297, - "activation_energy_ref": 81.87369297115947, - "activation_energy_abs_error": 0.07682872409350239, - "enthalpy_of_reaction_pred": 80.59931771014817, - "enthalpy_of_reaction_ref": 79.71053498674883, - "enthalpy_of_reaction_abs_error": 0.8887827233993448 - }, - "009733": { - "activation_energy_pred": 115.7756614551181, - "activation_energy_ref": 123.09536951061455, - "activation_energy_abs_error": 7.319708055496449, - "enthalpy_of_reaction_pred": 6.598379460483557, - "enthalpy_of_reaction_ref": 6.652479636046337, - "enthalpy_of_reaction_abs_error": 0.05410017556278035 - }, - "003807": { - "activation_energy_pred": 92.57999304455006, - "activation_energy_ref": 92.59248850637232, - "activation_energy_abs_error": 0.012495461822254583, - "enthalpy_of_reaction_pred": 76.05026429370628, - "enthalpy_of_reaction_ref": 77.81497087763273, - "enthalpy_of_reaction_abs_error": 1.7647065839264542 - }, - "006549": { - "activation_energy_pred": 72.58217406534823, - "activation_energy_ref": 71.67776341093122, - "activation_energy_abs_error": 0.9044106544170063, - "enthalpy_of_reaction_pred": 54.9714821264497, - "enthalpy_of_reaction_ref": 55.45763129807892, - "enthalpy_of_reaction_abs_error": 0.4861491716292221 - }, - "009501": { - "activation_energy_pred": 115.19013972824905, - "activation_energy_ref": 96.73245600561495, - "activation_energy_abs_error": 18.4576837226341, - "enthalpy_of_reaction_pred": 127.4410558596719, - "enthalpy_of_reaction_ref": 77.36307214273256, - "enthalpy_of_reaction_abs_error": 50.07798371693934 - }, - "005936": { - "activation_energy_pred": 111.38424850360025, - "activation_energy_ref": 127.7132679115166, - "activation_energy_abs_error": 16.32901940791635, - "enthalpy_of_reaction_pred": 70.7580486854713, - "enthalpy_of_reaction_ref": 72.48708217931562, - "enthalpy_of_reaction_abs_error": 1.7290334938443266 - }, - "000478": { - "activation_energy_pred": 133.1611527298519, - "activation_energy_ref": 136.5749747659138, - "activation_energy_abs_error": 3.4138220360619016, - "enthalpy_of_reaction_pred": 22.587626617285423, - "enthalpy_of_reaction_ref": 22.19025081821019, - "enthalpy_of_reaction_abs_error": 0.3973757990752347 - }, - "011738": { - "activation_energy_pred": 90.21538607066032, - "activation_energy_ref": 91.36616109334864, - "activation_energy_abs_error": 1.1507750226883218, - "enthalpy_of_reaction_pred": -32.744176571810385, - "enthalpy_of_reaction_ref": -33.21434149853303, - "enthalpy_of_reaction_abs_error": 0.47016492672264576 - }, - "008615": { - "activation_energy_pred": 65.533393276477, - "activation_energy_ref": 67.58365976178902, - "activation_energy_abs_error": 2.0502664853120223, - "enthalpy_of_reaction_pred": 37.450870453205425, - "enthalpy_of_reaction_ref": 37.62393537617754, - "enthalpy_of_reaction_abs_error": 0.17306492297211662 - }, - "002921": { - "activation_energy_pred": 102.5676425009442, - "activation_energy_ref": 104.2440179802652, - "activation_energy_abs_error": 1.6763754793209955, - "enthalpy_of_reaction_pred": 18.151173532940447, - "enthalpy_of_reaction_ref": 18.13649395594257, - "enthalpy_of_reaction_abs_error": 0.01467957699787803 - }, - "008427": { - "activation_energy_pred": 70.82560888471198, - "activation_energy_ref": 71.46841446086182, - "activation_energy_abs_error": 0.6428055761498399, - "enthalpy_of_reaction_pred": 8.715265703765908, - "enthalpy_of_reaction_ref": 6.661402569443453, - "enthalpy_of_reaction_abs_error": 2.053863134322455 - }, - "001798": { - "activation_energy_pred": 128.22925818432122, - "activation_energy_ref": 131.63802696572384, - "activation_energy_abs_error": 3.408768781402614, - "enthalpy_of_reaction_pred": 119.42391221487196, - "enthalpy_of_reaction_ref": 116.62009007218876, - "enthalpy_of_reaction_abs_error": 2.8038221426832024 - }, - "005338": { - "activation_energy_pred": 82.15320229300414, - "activation_energy_ref": 85.39282276245649, - "activation_energy_abs_error": 3.2396204694523476, - "enthalpy_of_reaction_pred": 19.299696920264978, - "enthalpy_of_reaction_ref": 21.54943101311801, - "enthalpy_of_reaction_abs_error": 2.249734092853032 - }, - "011952": { - "activation_energy_pred": 99.02073204010958, - "activation_energy_ref": 100.6101058543718, - "activation_energy_abs_error": 1.589373814262217, - "enthalpy_of_reaction_pred": 46.77417795028305, - "enthalpy_of_reaction_ref": 44.898635876423214, - "enthalpy_of_reaction_abs_error": 1.8755420738598332 - }, - "009191": { - "activation_energy_pred": 96.54352473412291, - "activation_energy_ref": 98.05438856224646, - "activation_energy_abs_error": 1.5108638281235471, - "enthalpy_of_reaction_pred": 84.06740793853533, - "enthalpy_of_reaction_ref": 86.2892668255663, - "enthalpy_of_reaction_abs_error": 2.221858887030976 - }, - "002579": { - "activation_energy_pred": 124.82872815517476, - "activation_energy_ref": 128.4111612699635, - "activation_energy_abs_error": 3.582433114788728, - "enthalpy_of_reaction_pred": 91.25130912588793, - "enthalpy_of_reaction_ref": 91.71605747670401, - "enthalpy_of_reaction_abs_error": 0.46474835081608035 - }, - "007837": { - "activation_energy_pred": 121.27055766113335, - "activation_energy_ref": 123.03970233150176, - "activation_energy_abs_error": 1.769144670368405, - "enthalpy_of_reaction_pred": 87.1526570378046, - "enthalpy_of_reaction_ref": 84.3950459632033, - "enthalpy_of_reaction_abs_error": 2.7576110746013 - }, - "008043": { - "activation_energy_pred": 79.38323412355385, - "activation_energy_ref": 86.5474518869305, - "activation_energy_abs_error": 7.164217763376655, - "enthalpy_of_reaction_pred": 29.433726808347274, - "enthalpy_of_reaction_ref": 22.603907370154047, - "enthalpy_of_reaction_abs_error": 6.829819438193226 - }, - "010880": { - "activation_energy_pred": 67.35751865635393, - "activation_energy_ref": 68.08955254740431, - "activation_energy_abs_error": 0.7320338910503779, - "enthalpy_of_reaction_pred": 65.06047188170487, - "enthalpy_of_reaction_ref": 65.32363747322233, - "enthalpy_of_reaction_abs_error": 0.2631655915174633 - }, - "000820": { - "activation_energy_pred": 112.46521169165499, - "activation_energy_ref": 116.49180291849189, - "activation_energy_abs_error": 4.026591226836899, - "enthalpy_of_reaction_pred": 67.92052031678031, - "enthalpy_of_reaction_ref": 67.48790677689249, - "enthalpy_of_reaction_abs_error": 0.432613539887825 - }, - "007239": { - "activation_energy_pred": 114.40193740362884, - "activation_energy_ref": 117.30682417898788, - "activation_energy_abs_error": 2.9048867753590457, - "enthalpy_of_reaction_pred": 107.55583721253788, - "enthalpy_of_reaction_ref": 52.48982698065811, - "enthalpy_of_reaction_abs_error": 55.06601023187977 - }, - "008271": { - "activation_energy_pred": 121.20299746186356, - "activation_energy_ref": 126.32059935195139, - "activation_energy_abs_error": 5.117601890087826, - "enthalpy_of_reaction_pred": 21.95706475758925, - "enthalpy_of_reaction_ref": 22.55776666296879, - "enthalpy_of_reaction_abs_error": 0.6007019053795375 - }, - "003699": { - "activation_energy_pred": 116.29362298274646, - "activation_energy_ref": 122.40326040884247, - "activation_energy_abs_error": 6.109637426096015, - "enthalpy_of_reaction_pred": 22.677706882968778, - "enthalpy_of_reaction_ref": 26.65795753034763, - "enthalpy_of_reaction_abs_error": 3.9802506473788526 - }, - "001753": { - "activation_energy_pred": 84.0786679717421, - "activation_energy_ref": 83.65632897341857, - "activation_energy_abs_error": 0.42233899832353927, - "enthalpy_of_reaction_pred": 80.38537707919022, - "enthalpy_of_reaction_ref": 58.11380005214596, - "enthalpy_of_reaction_abs_error": 22.27157702704426 - }, - "000681": { - "activation_energy_pred": 89.427183746011, - "activation_energy_ref": 90.62158944038674, - "activation_energy_abs_error": 1.194405694375746, - "enthalpy_of_reaction_pred": 78.20093063663808, - "enthalpy_of_reaction_ref": 78.28768435204984, - "enthalpy_of_reaction_abs_error": 0.08675371541175991 - }, - "004221": { - "activation_energy_pred": 66.72695679662866, - "activation_energy_ref": 69.15010056039318, - "activation_energy_abs_error": 2.4231437637645286, - "enthalpy_of_reaction_pred": 53.65405824096524, - "enthalpy_of_reaction_ref": 53.07613642027718, - "enthalpy_of_reaction_abs_error": 0.5779218206880614 - }, - "010413": { - "activation_energy_pred": 117.39710623721476, - "activation_energy_ref": 120.83757067628903, - "activation_energy_abs_error": 3.440464439074276, - "enthalpy_of_reaction_pred": 125.43676994845737, - "enthalpy_of_reaction_ref": 59.63434173466521, - "enthalpy_of_reaction_abs_error": 65.80242821379215 - }, - "003838": { - "activation_energy_pred": 74.9918211720651, - "activation_energy_ref": 74.51192760534468, - "activation_energy_abs_error": 0.4798935667204205, - "enthalpy_of_reaction_pred": -1.1935635201516561, - "enthalpy_of_reaction_ref": 0.049547895265277475, - "enthalpy_of_reaction_abs_error": 1.2431114154169336 - }, - "006576": { - "activation_energy_pred": 64.65511068620253, - "activation_energy_ref": 66.56067138977232, - "activation_energy_abs_error": 1.9055607035697903, - "enthalpy_of_reaction_pred": 12.408556596346898, - "enthalpy_of_reaction_ref": 11.000328968191752, - "enthalpy_of_reaction_abs_error": 1.4082276281551458 - }, - "003004": { - "activation_energy_pred": 48.677123562578345, - "activation_energy_ref": 49.93425834560185, - "activation_energy_abs_error": 1.2571347830235027, - "enthalpy_of_reaction_pred": -3.9072315235389397, - "enthalpy_of_reaction_ref": -4.637918336928124, - "enthalpy_of_reaction_abs_error": 0.730686813389184 - }, - "010621": { - "activation_energy_pred": 116.42874338125694, - "activation_energy_ref": 116.8862825933029, - "activation_energy_abs_error": 0.45753921204595827, - "enthalpy_of_reaction_pred": 80.59931771014817, - "enthalpy_of_reaction_ref": 78.74087205406977, - "enthalpy_of_reaction_abs_error": 1.858445656078402 - }, - "007696": { - "activation_energy_pred": 81.54516049972153, - "activation_energy_ref": 85.14910662581678, - "activation_energy_abs_error": 3.603946126095252, - "enthalpy_of_reaction_pred": 2.1168862433114555, - "enthalpy_of_reaction_ref": 2.479075295763323, - "enthalpy_of_reaction_abs_error": 0.3621890524518676 - }, - "006744": { - "activation_energy_pred": 91.85935091917054, - "activation_energy_ref": 92.59463534169481, - "activation_energy_abs_error": 0.7352844225242734, - "enthalpy_of_reaction_pred": 18.826775525463745, - "enthalpy_of_reaction_ref": 18.211382628127467, - "enthalpy_of_reaction_abs_error": 0.6153928973362781 - }, - "003236": { - "activation_energy_pred": 79.13551339297555, - "activation_energy_ref": 84.59944769152207, - "activation_energy_abs_error": 5.463934298546519, - "enthalpy_of_reaction_pred": -4.019831855635857, - "enthalpy_of_reaction_ref": -1.8926770008692984, - "enthalpy_of_reaction_abs_error": 2.127154854766559 - }, - "001561": { - "activation_energy_pred": 113.10703358458704, - "activation_energy_ref": 114.10924692216213, - "activation_energy_abs_error": 1.0022133375750855, - "enthalpy_of_reaction_pred": 33.464818697219016, - "enthalpy_of_reaction_ref": 35.10116816608934, - "enthalpy_of_reaction_abs_error": 1.6363494688703213 - }, - "004013": { - "activation_energy_pred": 91.01484842851642, - "activation_energy_ref": 111.42134476418141, - "activation_energy_abs_error": 20.406496335664997, - "enthalpy_of_reaction_pred": 74.60898004297633, - "enthalpy_of_reaction_ref": 92.46843559818808, - "enthalpy_of_reaction_abs_error": 17.859455555211753 - }, - "006320": { - "activation_energy_pred": 55.73716438462725, - "activation_energy_ref": 57.814750006538816, - "activation_energy_abs_error": 2.0775856219115667, - "enthalpy_of_reaction_pred": 9.571028227655916, - "enthalpy_of_reaction_ref": 11.30720995523734, - "enthalpy_of_reaction_abs_error": 1.7361817275814246 - }, - "011397": { - "activation_energy_pred": 61.27710072346963, - "activation_energy_ref": 61.97988640781841, - "activation_energy_abs_error": 0.7027856843487825, - "enthalpy_of_reaction_pred": 9.39086769631831, - "enthalpy_of_reaction_ref": 9.066082289966289, - "enthalpy_of_reaction_abs_error": 0.3247854063520208 - }, - "010245": { - "activation_energy_pred": 97.12904646099196, - "activation_energy_ref": 100.83737867072341, - "activation_energy_abs_error": 3.708332209731452, - "enthalpy_of_reaction_pred": 31.235332121810643, - "enthalpy_of_reaction_ref": 32.040075971890474, - "enthalpy_of_reaction_abs_error": 0.8047438500798307 - }, - "009368": { - "activation_energy_pred": 55.24172292344156, - "activation_energy_ref": 64.85495078971144, - "activation_energy_abs_error": 9.613227866269881, - "enthalpy_of_reaction_pred": 19.18709658816806, - "enthalpy_of_reaction_ref": 21.613899326097453, - "enthalpy_of_reaction_abs_error": 2.4268027379293926 - }, - "002780": { - "activation_energy_pred": 101.9596007076616, - "activation_energy_ref": 102.96957333077444, - "activation_energy_abs_error": 1.0099726231128443, - "enthalpy_of_reaction_pred": 13.939921112760203, - "enthalpy_of_reaction_ref": 15.136916324991034, - "enthalpy_of_reaction_abs_error": 1.1969952122308314 - }, - "003652": { - "activation_energy_pred": 68.28084137951373, - "activation_energy_ref": 72.14177615309018, - "activation_energy_abs_error": 3.860934773576446, - "enthalpy_of_reaction_pred": 14.255202042637393, - "enthalpy_of_reaction_ref": 3.9871609784604516, - "enthalpy_of_reaction_abs_error": 10.268041064176941 - }, - "001105": { - "activation_energy_pred": 68.9114032391808, - "activation_energy_ref": 70.9991634581238, - "activation_energy_abs_error": 2.0877602189430036, - "enthalpy_of_reaction_pred": 66.1526951029955, - "enthalpy_of_reaction_ref": 65.95695910509676, - "enthalpy_of_reaction_abs_error": 0.19573599789873697 - }, - "004477": { - "activation_energy_pred": 142.90108145563863, - "activation_energy_ref": 146.5476580497052, - "activation_energy_abs_error": 3.6465765940665733, - "enthalpy_of_reaction_pred": 12.836437858262798, - "enthalpy_of_reaction_ref": 15.00062309196801, - "enthalpy_of_reaction_abs_error": 2.1641852337052114 - }, - "001939": { - "activation_energy_pred": 59.04761414809036, - "activation_energy_ref": 59.87611152528552, - "activation_energy_abs_error": 0.8284973771951627, - "enthalpy_of_reaction_pred": 20.493260440416634, - "enthalpy_of_reaction_ref": 21.21868546519545, - "enthalpy_of_reaction_abs_error": 0.725425024778815 - }, - "001337": { - "activation_energy_pred": 75.78002349668532, - "activation_energy_ref": 77.26699981821002, - "activation_energy_abs_error": 1.4869763215247076, - "enthalpy_of_reaction_pred": 26.48359810761758, - "enthalpy_of_reaction_ref": 27.069400730950292, - "enthalpy_of_reaction_abs_error": 0.5858026233327109 - }, - "004645": { - "activation_energy_pred": 60.69157899660058, - "activation_energy_ref": 58.49838986431132, - "activation_energy_abs_error": 2.1931891322892625, - "enthalpy_of_reaction_pred": 51.81867282791063, - "enthalpy_of_reaction_ref": 43.83692615519976, - "enthalpy_of_reaction_abs_error": 7.9817466727108695 - }, - "005797": { - "activation_energy_pred": 50.81652987230336, - "activation_energy_ref": 51.018525023479015, - "activation_energy_abs_error": 0.2019951511756517, - "enthalpy_of_reaction_pred": -21.799424292665208, - "enthalpy_of_reaction_ref": -21.389923067967175, - "enthalpy_of_reaction_abs_error": 0.4095012246980332 - }, - "009966": { - "activation_energy_pred": 61.65994185258751, - "activation_energy_ref": 60.338419261504896, - "activation_energy_abs_error": 1.321522591082612, - "enthalpy_of_reaction_pred": 22.88038748074905, - "enthalpy_of_reaction_ref": 24.81807484483579, - "enthalpy_of_reaction_abs_error": 1.9376873640867416 - }, - "006112": { - "activation_energy_pred": 90.05774560570717, - "activation_energy_ref": 94.24238065734971, - "activation_energy_abs_error": 4.184635051642545, - "enthalpy_of_reaction_pred": 57.14466853576596, - "enthalpy_of_reaction_ref": 54.910530970810214, - "enthalpy_of_reaction_abs_error": 2.234137564955745 - }, - "010077": { - "activation_energy_pred": 53.86799887192319, - "activation_energy_ref": 52.47233571950346, - "activation_energy_abs_error": 1.3956631524197292, - "enthalpy_of_reaction_pred": 42.09000413530157, - "enthalpy_of_reaction_ref": 41.10536935701384, - "enthalpy_of_reaction_abs_error": 0.9846347782877274 - }, - "008088": { - "activation_energy_pred": 64.58755048693274, - "activation_energy_ref": 65.41184679049184, - "activation_energy_abs_error": 0.8242963035590947, - "enthalpy_of_reaction_pred": 7.0938209216692485, - "enthalpy_of_reaction_ref": 7.843748535320628, - "enthalpy_of_reaction_abs_error": 0.7499276136513799 - }, - "003460": { - "activation_energy_pred": 77.82934954075608, - "activation_energy_ref": 81.29928763690987, - "activation_energy_abs_error": 3.4699380961537827, - "enthalpy_of_reaction_pred": -5.855217268690467, - "enthalpy_of_reaction_ref": -4.861722657456994, - "enthalpy_of_reaction_abs_error": 0.9934946112334728 - }, - "011363": { - "activation_energy_pred": 104.26790751551744, - "activation_energy_ref": 107.86403077177238, - "activation_energy_abs_error": 3.5961232562549412, - "enthalpy_of_reaction_pred": 33.21709796661162, - "enthalpy_of_reaction_ref": 35.01070270128548, - "enthalpy_of_reaction_abs_error": 1.7936047346738633 - }, - "007206": { - "activation_energy_pred": 148.00187649932923, - "activation_energy_ref": 151.6911103624152, - "activation_energy_abs_error": 3.689233863085974, - "enthalpy_of_reaction_pred": 118.95099082007073, - "enthalpy_of_reaction_ref": 123.73955709618167, - "enthalpy_of_reaction_abs_error": 4.7885662761109415 - }, - "002774": { - "activation_energy_pred": 81.28617973587825, - "activation_energy_ref": 84.31806285271887, - "activation_energy_abs_error": 3.0318831168406177, - "enthalpy_of_reaction_pred": 54.960222093213815, - "enthalpy_of_reaction_ref": 56.16147369713872, - "enthalpy_of_reaction_abs_error": 1.2012516039249022 - }, - "000023": { - "activation_energy_pred": 68.21328118021484, - "activation_energy_ref": 69.1752938098216, - "activation_energy_abs_error": 0.962012629606761, - "enthalpy_of_reaction_pred": 10.0101695228077, - "enthalpy_of_reaction_ref": 11.5976867157151, - "enthalpy_of_reaction_abs_error": 1.5875171929073986 - }, - "004483": { - "activation_energy_pred": 95.5076016788953, - "activation_energy_ref": 99.66811621407396, - "activation_energy_abs_error": 4.160514535178663, - "enthalpy_of_reaction_pred": 14.13134167730459, - "enthalpy_of_reaction_ref": 16.17904015845852, - "enthalpy_of_reaction_abs_error": 2.0476984811539296 - }, - "005551": { - "activation_energy_pred": 105.95691249688389, - "activation_energy_ref": 109.03514996607555, - "activation_energy_abs_error": 3.078237469191663, - "enthalpy_of_reaction_pred": 78.16715053701773, - "enthalpy_of_reaction_ref": 69.41279226914048, - "enthalpy_of_reaction_abs_error": 8.754358267877251 - }, - "000211": { - "activation_energy_pred": 76.80468651870615, - "activation_energy_ref": 79.52275661131716, - "activation_energy_abs_error": 2.718070092611015, - "enthalpy_of_reaction_pred": 43.57632851888775, - "enthalpy_of_reaction_ref": 47.163553491729544, - "enthalpy_of_reaction_abs_error": 3.5872249728417955 - }, - "005763": { - "activation_energy_pred": 92.33227231394267, - "activation_energy_ref": 93.82228573295288, - "activation_energy_abs_error": 1.4900134190102108, - "enthalpy_of_reaction_pred": 75.43096246721689, - "enthalpy_of_reaction_ref": 73.83239460873301, - "enthalpy_of_reaction_abs_error": 1.5985678584838752 - }, - "009992": { - "activation_energy_pred": 43.328607788309455, - "activation_energy_ref": 45.383031317731366, - "activation_energy_abs_error": 2.0544235294219106, - "enthalpy_of_reaction_pred": 11.620354271726683, - "enthalpy_of_reaction_ref": 10.48245188157307, - "enthalpy_of_reaction_abs_error": 1.137902390153613 - }, - "011151": { - "activation_energy_pred": 58.61973288614536, - "activation_energy_ref": 63.30812857206911, - "activation_energy_abs_error": 4.688395685923751, - "enthalpy_of_reaction_pred": 48.53074313086108, - "enthalpy_of_reaction_ref": 44.73003130327561, - "enthalpy_of_reaction_abs_error": 3.8007118275854737 - }, - "007034": { - "activation_energy_pred": 94.17891776023316, - "activation_energy_ref": 93.57857436529594, - "activation_energy_abs_error": 0.6003433949372265, - "enthalpy_of_reaction_pred": 73.50549678847892, - "enthalpy_of_reaction_ref": 74.0139390542463, - "enthalpy_of_reaction_abs_error": 0.5084422657673713 - }, - "010083": { - "activation_energy_pred": 62.22294351304299, - "activation_energy_ref": 61.020178598875646, - "activation_energy_abs_error": 1.2027649141673464, - "enthalpy_of_reaction_pred": 8.422504840331385, - "enthalpy_of_reaction_ref": 7.633216353424359, - "enthalpy_of_reaction_abs_error": 0.7892884869070258 - }, - "008840": { - "activation_energy_pred": 84.49528920048033, - "activation_energy_ref": 98.23807344259694, - "activation_energy_abs_error": 13.742784242116613, - "enthalpy_of_reaction_pred": 40.85140048232279, - "enthalpy_of_reaction_ref": 42.35922648818814, - "enthalpy_of_reaction_abs_error": 1.507826005865354 - }, - "002546": { - "activation_energy_pred": 115.51668069133302, - "activation_energy_ref": 116.30199881709996, - "activation_energy_abs_error": 0.7853181257669348, - "enthalpy_of_reaction_pred": 78.71889216426644, - "enthalpy_of_reaction_ref": 78.86801720334915, - "enthalpy_of_reaction_abs_error": 0.149125039082719 - }, - "007808": { - "activation_energy_pred": 54.70124132942874, - "activation_energy_ref": 57.849698894424364, - "activation_energy_abs_error": 3.148457564995624, - "enthalpy_of_reaction_pred": 24.006390801630914, - "enthalpy_of_reaction_ref": 24.748830494645517, - "enthalpy_of_reaction_abs_error": 0.7424396930146031 - }, - "003494": { - "activation_energy_pred": 120.86519646560191, - "activation_energy_ref": 125.3450504434004, - "activation_energy_abs_error": 4.479853977798484, - "enthalpy_of_reaction_pred": 99.58373370053596, - "enthalpy_of_reaction_ref": 93.74630343730678, - "enthalpy_of_reaction_abs_error": 5.83743026322918 - }, - "000675": { - "activation_energy_pred": 66.22025530223618, - "activation_energy_ref": 68.34434968527057, - "activation_energy_abs_error": 2.1240943830343895, - "enthalpy_of_reaction_pred": 11.969415301195113, - "enthalpy_of_reaction_ref": 13.313433661794988, - "enthalpy_of_reaction_abs_error": 1.3440183605998755 - }, - "005307": { - "activation_energy_pred": 106.11455296177883, - "activation_energy_ref": 110.57956097860006, - "activation_energy_abs_error": 4.46500801682123, - "enthalpy_of_reaction_pred": 28.03748269044445, - "enthalpy_of_reaction_ref": 28.417467926774407, - "enthalpy_of_reaction_abs_error": 0.37998523632995784 - }, - "007450": { - "activation_energy_pred": 77.2663478803006, - "activation_energy_ref": 78.87844979896909, - "activation_energy_abs_error": 1.6121019186684862, - "enthalpy_of_reaction_pred": 62.74090504067135, - "enthalpy_of_reaction_ref": 61.6226846849022, - "enthalpy_of_reaction_abs_error": 1.1182203557691537 - }, - "011535": { - "activation_energy_pred": 99.33601296995766, - "activation_energy_ref": 100.5711426003545, - "activation_energy_abs_error": 1.235129630396841, - "enthalpy_of_reaction_pred": 91.94943118485389, - "enthalpy_of_reaction_ref": 91.65031946112867, - "enthalpy_of_reaction_abs_error": 0.2991117237252183 - }, - "006582": { - "activation_energy_pred": 116.96922497529886, - "activation_energy_ref": 119.85628444887698, - "activation_energy_abs_error": 2.8870594735781197, - "enthalpy_of_reaction_pred": 92.48991277889581, - "enthalpy_of_reaction_ref": 92.4690461648861, - "enthalpy_of_reaction_abs_error": 0.020866614009719342 - }, - "008418": { - "activation_energy_pred": 137.10216435301118, - "activation_energy_ref": 143.88560896739364, - "activation_energy_abs_error": 6.783444614382461, - "enthalpy_of_reaction_pred": 70.82560888471198, - "enthalpy_of_reaction_ref": 71.96937276318204, - "enthalpy_of_reaction_abs_error": 1.143763878470054 - }, - "002122": { - "activation_energy_pred": 111.02392744092504, - "activation_energy_ref": 140.51248041952203, - "activation_energy_abs_error": 29.488552978597, - "enthalpy_of_reaction_pred": 68.41596177799511, - "enthalpy_of_reaction_ref": 71.55777437950019, - "enthalpy_of_reaction_abs_error": 3.1418126015050802 - }, - "007662": { - "activation_energy_pred": 73.0325753937068, - "activation_energy_ref": 69.26546014088672, - "activation_energy_abs_error": 3.7671152528200764, - "enthalpy_of_reaction_pred": 14.885763902333565, - "enthalpy_of_reaction_ref": 16.234412282705307, - "enthalpy_of_reaction_abs_error": 1.348648380371742 - }, - "011707": { - "activation_energy_pred": 96.39714430240565, - "activation_energy_ref": 99.10532858982333, - "activation_energy_abs_error": 2.70818428741768, - "enthalpy_of_reaction_pred": 83.49314624484396, - "enthalpy_of_reaction_ref": 69.50038756843423, - "enthalpy_of_reaction_abs_error": 13.992758676409721 - }, - "002310": { - "activation_energy_pred": 89.83254494154244, - "activation_energy_ref": 105.03758124131127, - "activation_energy_abs_error": 15.205036299768835, - "enthalpy_of_reaction_pred": -16.450908518396318, - "enthalpy_of_reaction_ref": -17.284709615050815, - "enthalpy_of_reaction_abs_error": 0.8338010966544971 - }, - "001595": { - "activation_energy_pred": 99.54995360091561, - "activation_energy_ref": 99.55178851206438, - "activation_energy_abs_error": 0.0018349111487623304, - "enthalpy_of_reaction_pred": 37.8337115822942, - "enthalpy_of_reaction_ref": 37.1434475616843, - "enthalpy_of_reaction_abs_error": 0.6902640206099022 - }, - "005909": { - "activation_energy_pred": 75.30710210191319, - "activation_energy_ref": 75.24045189633034, - "activation_energy_abs_error": 0.06665020558284596, - "enthalpy_of_reaction_pred": -5.2471754754078574, - "enthalpy_of_reaction_ref": -9.01643474624143, - "enthalpy_of_reaction_abs_error": 3.7692592708335724 - }, - "000447": { - "activation_energy_pred": 63.52910736526246, - "activation_energy_ref": 63.89722007481032, - "activation_energy_abs_error": 0.3681127095478587, - "enthalpy_of_reaction_pred": 54.0481594032899, - "enthalpy_of_reaction_ref": 53.93717294881935, - "enthalpy_of_reaction_abs_error": 0.11098645447054878 - }, - "005135": { - "activation_energy_pred": 60.56771863132599, - "activation_energy_ref": 63.59065779985394, - "activation_energy_abs_error": 3.022939168527955, - "enthalpy_of_reaction_pred": 40.76132021666854, - "enthalpy_of_reaction_ref": 43.814913500187686, - "enthalpy_of_reaction_abs_error": 3.053593283519149 - }, - "000827": { - "activation_energy_pred": 68.12320091456058, - "activation_energy_ref": 68.68786385827116, - "activation_energy_abs_error": 0.564662943710573, - "enthalpy_of_reaction_pred": 62.80846523991204, - "enthalpy_of_reaction_ref": 61.168913022527704, - "enthalpy_of_reaction_abs_error": 1.6395522173843347 - }, - "005569": { - "activation_energy_pred": 78.02077010530047, - "activation_energy_ref": 81.46934978899662, - "activation_energy_abs_error": 3.4485796836961526, - "enthalpy_of_reaction_pred": 70.96072928325157, - "enthalpy_of_reaction_ref": 76.04577989291283, - "enthalpy_of_reaction_abs_error": 5.085050609661266 - }, - "010289": { - "activation_energy_pred": 105.10114997296478, - "activation_energy_ref": 106.32112339738524, - "activation_energy_abs_error": 1.2199734244204592, - "enthalpy_of_reaction_pred": 56.48032657642034, - "enthalpy_of_reaction_ref": 56.444481902814005, - "enthalpy_of_reaction_abs_error": 0.035844673606334254 - }, - "008276": { - "activation_energy_pred": 100.37193602518528, - "activation_energy_ref": 102.73277454450727, - "activation_energy_abs_error": 2.3608385193219874, - "enthalpy_of_reaction_pred": 46.32377662189538, - "enthalpy_of_reaction_ref": 43.586155494558625, - "enthalpy_of_reaction_abs_error": 2.7376211273367517 - }, - "011169": { - "activation_energy_pred": 122.54294141373248, - "activation_energy_ref": 127.14101029114681, - "activation_energy_abs_error": 4.598068877414335, - "enthalpy_of_reaction_pred": 65.6572536417807, - "enthalpy_of_reaction_ref": 63.262012588762445, - "enthalpy_of_reaction_abs_error": 2.3952410530182533 - }, - "008878": { - "activation_energy_pred": 58.70981315179961, - "activation_energy_ref": 58.87635537292226, - "activation_energy_abs_error": 0.16654222112265415, - "enthalpy_of_reaction_pred": 5.202135342551628, - "enthalpy_of_reaction_ref": 5.551262359047541, - "enthalpy_of_reaction_abs_error": 0.34912701649591327 - }, - "009196": { - "activation_energy_pred": 65.51087321006344, - "activation_energy_ref": 69.33422017924022, - "activation_energy_abs_error": 3.8233469691767823, - "enthalpy_of_reaction_pred": -2.071846110455226, - "enthalpy_of_reaction_ref": -2.4166673473082483, - "enthalpy_of_reaction_abs_error": 0.34482123685302213 - }, - "011955": { - "activation_energy_pred": 64.33982975632534, - "activation_energy_ref": 65.49374932408682, - "activation_energy_abs_error": 1.153919567761477, - "enthalpy_of_reaction_pred": 16.980130079202354, - "enthalpy_of_reaction_ref": 15.152157337288372, - "enthalpy_of_reaction_abs_error": 1.8279727419139817 - }, - "010887": { - "activation_energy_pred": 45.89589535995037, - "activation_energy_ref": 52.00802735763136, - "activation_energy_abs_error": 6.11213199768099, - "enthalpy_of_reaction_pred": -25.80799611506518, - "enthalpy_of_reaction_ref": -25.998831329285167, - "enthalpy_of_reaction_abs_error": 0.1908352142199874 - }, - "008044": { - "activation_energy_pred": 68.25832131307106, - "activation_energy_ref": 67.9121637204953, - "activation_energy_abs_error": 0.3461575925757643, - "enthalpy_of_reaction_pred": -30.875011059106328, - "enthalpy_of_reaction_ref": -31.493740892386995, - "enthalpy_of_reaction_abs_error": 0.6187298332806677 - }, - "007830": { - "activation_energy_pred": 51.41331163237919, - "activation_energy_ref": 53.395501707855146, - "activation_energy_abs_error": 1.9821900754759554, - "enthalpy_of_reaction_pred": 10.854672013490926, - "enthalpy_of_reaction_ref": 11.44864481248078, - "enthalpy_of_reaction_abs_error": 0.5939727989898529 - }, - "000229": { - "activation_energy_pred": 86.4770550452522, - "activation_energy_ref": 89.22648062201915, - "activation_energy_abs_error": 2.749425576766953, - "enthalpy_of_reaction_pred": 22.193525454960763, - "enthalpy_of_reaction_ref": 21.131731041299645, - "enthalpy_of_reaction_abs_error": 1.0617944136611186 - }, - "004689": { - "activation_energy_pred": 57.809010495082475, - "activation_energy_ref": 59.211075000988785, - "activation_energy_abs_error": 1.40206450590631, - "enthalpy_of_reaction_pred": 37.38331025393563, - "enthalpy_of_reaction_ref": 32.49435485014692, - "enthalpy_of_reaction_abs_error": 4.888955403788714 - }, - "007468": { - "activation_energy_pred": 55.714644318213686, - "activation_energy_ref": 55.18644838250475, - "activation_energy_abs_error": 0.5281959357089363, - "enthalpy_of_reaction_pred": 40.5361195524747, - "enthalpy_of_reaction_ref": 38.02091335444129, - "enthalpy_of_reaction_abs_error": 2.515206198033411 - }, - "002926": { - "activation_energy_pred": 90.03522553932271, - "activation_energy_ref": 90.38015674782218, - "activation_energy_abs_error": 0.34493120849947445, - "enthalpy_of_reaction_pred": 78.7977123967139, - "enthalpy_of_reaction_ref": 81.428445710917, - "enthalpy_of_reaction_abs_error": 2.6307333142030984 - }, - "008420": { - "activation_energy_pred": 109.51508299089619, - "activation_energy_ref": 110.97564645009697, - "activation_energy_abs_error": 1.4605634592007846, - "enthalpy_of_reaction_pred": 3.197849431366194, - "enthalpy_of_reaction_ref": 2.1382320539851207, - "enthalpy_of_reaction_abs_error": 1.0596173773810733 - }, - "005931": { - "activation_energy_pred": 86.94997644005343, - "activation_energy_ref": 89.37860497718793, - "activation_energy_abs_error": 2.4286285371345, - "enthalpy_of_reaction_pred": 64.40738995559514, - "enthalpy_of_reaction_ref": 63.69115588569548, - "enthalpy_of_reaction_abs_error": 0.7162340698996559 - }, - "006788": { - "activation_energy_pred": 43.44120812040637, - "activation_energy_ref": 47.08246916774078, - "activation_energy_abs_error": 3.6412610473344103, - "enthalpy_of_reaction_pred": -15.40372542993282, - "enthalpy_of_reaction_ref": -12.918203109089518, - "enthalpy_of_reaction_abs_error": 2.4855223208433017 - }, - "008612": { - "activation_energy_pred": 62.56074450930464, - "activation_energy_ref": 63.56881438413984, - "activation_energy_abs_error": 1.0080698748352006, - "enthalpy_of_reaction_pred": -31.01013145764591, - "enthalpy_of_reaction_ref": -30.1544626566465, - "enthalpy_of_reaction_abs_error": 0.8556688009994105 - }, - "002328": { - "activation_energy_pred": 82.50226332247257, - "activation_energy_ref": 82.17366545562982, - "activation_energy_abs_error": 0.32859786684275605, - "enthalpy_of_reaction_pred": 39.027275102445856, - "enthalpy_of_reaction_ref": 41.08467999388813, - "enthalpy_of_reaction_abs_error": 2.0574048914422747 - }, - "003800": { - "activation_energy_pred": 79.21433362545213, - "activation_energy_ref": 80.32616957448772, - "activation_energy_abs_error": 1.1118359490355942, - "enthalpy_of_reaction_pred": 29.771527804638026, - "enthalpy_of_reaction_ref": 33.01478288820363, - "enthalpy_of_reaction_abs_error": 3.2432550835656 - }, - "009506": { - "activation_energy_pred": 90.48562686768128, - "activation_energy_ref": 92.32440159691032, - "activation_energy_abs_error": 1.8387747292290442, - "enthalpy_of_reaction_pred": 8.985506500815973, - "enthalpy_of_reaction_ref": 9.639310040074633, - "enthalpy_of_reaction_abs_error": 0.6538035392586607 - }, - "004219": { - "activation_energy_pred": 71.26475017986377, - "activation_energy_ref": 73.15770661257557, - "activation_energy_abs_error": 1.8929564327117987, - "enthalpy_of_reaction_pred": 65.91623440559488, - "enthalpy_of_reaction_ref": 66.20851628613309, - "enthalpy_of_reaction_abs_error": 0.29228188053821214 - }, - "001559": { - "activation_energy_pred": 69.87976609516772, - "activation_energy_ref": 71.28384328627726, - "activation_energy_abs_error": 1.4040771911095362, - "enthalpy_of_reaction_pred": 8.749045803415356, - "enthalpy_of_reaction_ref": 9.629821406881092, - "enthalpy_of_reaction_abs_error": 0.8807756034657359 - }, - "004817": { - "activation_energy_pred": 84.22504840345937, - "activation_energy_ref": 84.75832900567912, - "activation_energy_abs_error": 0.5332806022197474, - "enthalpy_of_reaction_pred": 80.32907691312721, - "enthalpy_of_reaction_ref": 80.3972177632968, - "enthalpy_of_reaction_abs_error": 0.06814085016958416 - }, - "010619": { - "activation_energy_pred": 80.12639631537604, - "activation_energy_ref": 91.02839440482785, - "activation_energy_abs_error": 10.901998089451808, - "enthalpy_of_reaction_pred": -8.64770550452522, - "enthalpy_of_reaction_ref": -7.899330373271368, - "enthalpy_of_reaction_abs_error": 0.7483751312538516 - }, - "009734": { - "activation_energy_pred": 87.89581922959769, - "activation_energy_ref": 87.27469743913389, - "activation_energy_abs_error": 0.6211217904638033, - "enthalpy_of_reaction_pred": 6.170498198538553, - "enthalpy_of_reaction_ref": 3.8837076995696407, - "enthalpy_of_reaction_abs_error": 2.2867904989689123 - }, - "001901": { - "activation_energy_pred": 115.11131949580158, - "activation_energy_ref": 119.03128007773194, - "activation_energy_abs_error": 3.9199605819303542, - "enthalpy_of_reaction_pred": 94.56175888932194, - "enthalpy_of_reaction_ref": 91.60268691292731, - "enthalpy_of_reaction_abs_error": 2.9590719763946254 - }, - "006318": { - "activation_energy_pred": 83.7746470751008, - "activation_energy_ref": 85.87370145259774, - "activation_energy_abs_error": 2.099054377496941, - "enthalpy_of_reaction_pred": 42.72056599499774, - "enthalpy_of_reaction_ref": 45.39969401547569, - "enthalpy_of_reaction_abs_error": 2.679128020477947 - }, - "009350": { - "activation_energy_pred": 54.701241329399636, - "activation_energy_ref": 58.81844880079734, - "activation_energy_abs_error": 4.117207471397705, - "enthalpy_of_reaction_pred": 11.440193740359973, - "enthalpy_of_reaction_ref": 11.790641416591825, - "enthalpy_of_reaction_abs_error": 0.3504476762318518 - }, - "008282": { - "activation_energy_pred": 115.97834205289837, - "activation_energy_ref": 115.3643756385136, - "activation_energy_abs_error": 0.6139664143847767, - "enthalpy_of_reaction_pred": 23.03802794564399, - "enthalpy_of_reaction_ref": 24.35939147771569, - "enthalpy_of_reaction_abs_error": 1.3213635320717003 - }, - "006916": { - "activation_energy_pred": 80.32907691315631, - "activation_energy_ref": 81.20152072308701, - "activation_energy_abs_error": 0.8724438099307008, - "enthalpy_of_reaction_pred": 76.5907458877482, - "enthalpy_of_reaction_ref": 78.5726769308676, - "enthalpy_of_reaction_abs_error": 1.9819310431194026 - }, - "009162": { - "activation_energy_pred": 98.09740931697888, - "activation_energy_ref": 101.2270052502572, - "activation_energy_abs_error": 3.129595933278324, - "enthalpy_of_reaction_pred": 90.7783877311158, - "enthalpy_of_reaction_ref": 91.35060601256555, - "enthalpy_of_reaction_abs_error": 0.5722182814497501 - }, - "010873": { - "activation_energy_pred": 84.96821059525246, - "activation_energy_ref": 97.55713946832111, - "activation_energy_abs_error": 12.588928873068653, - "enthalpy_of_reaction_pred": -8.03966371124261, - "enthalpy_of_reaction_ref": -6.561322028428549, - "enthalpy_of_reaction_abs_error": 1.4783416828140616 - }, - "003458": { - "activation_energy_pred": 70.37520755638252, - "activation_energy_ref": 71.8750840088178, - "activation_energy_abs_error": 1.4998764524352737, - "enthalpy_of_reaction_pred": 60.151097402587766, - "enthalpy_of_reaction_ref": 59.04161513247527, - "enthalpy_of_reaction_abs_error": 1.109482270112494 - }, - "007665": { - "activation_energy_pred": 84.24756846987293, - "activation_energy_ref": 89.154254095949, - "activation_energy_abs_error": 4.906685626076069, - "enthalpy_of_reaction_pred": 35.87446580393589, - "enthalpy_of_reaction_ref": 36.904960335756186, - "enthalpy_of_reaction_abs_error": 1.0304945318202954 - }, - "011700": { - "activation_energy_pred": 86.24059434788069, - "activation_energy_ref": 89.53371238682303, - "activation_energy_abs_error": 3.293118038942339, - "enthalpy_of_reaction_pred": 61.67120188579429, - "enthalpy_of_reaction_ref": 59.43995982629713, - "enthalpy_of_reaction_abs_error": 2.2312420594971627 - }, - "002317": { - "activation_energy_pred": 78.73015219744411, - "activation_energy_ref": 81.26502882112982, - "activation_energy_abs_error": 2.5348766236857045, - "enthalpy_of_reaction_pred": 19.58119775049272, - "enthalpy_of_reaction_ref": 22.093624214612646, - "enthalpy_of_reaction_abs_error": 2.512426464119926 - }, - "001592": { - "activation_energy_pred": 94.65183915500529, - "activation_energy_ref": 96.06092513498152, - "activation_energy_abs_error": 1.4090859799762256, - "enthalpy_of_reaction_pred": 88.09849982734886, - "enthalpy_of_reaction_ref": 91.38589275151026, - "enthalpy_of_reaction_abs_error": 3.287392924161395 - }, - "000440": { - "activation_energy_pred": 78.18967060340219, - "activation_energy_ref": 81.54116410412826, - "activation_energy_abs_error": 3.3514935007260647, - "enthalpy_of_reaction_pred": 54.13823966894415, - "enthalpy_of_reaction_ref": 48.595579067623476, - "enthalpy_of_reaction_abs_error": 5.5426606013206765 - }, - "005132": { - "activation_energy_pred": 60.78165926228394, - "activation_energy_ref": 59.49763842424727, - "activation_energy_abs_error": 1.2840208380366676, - "enthalpy_of_reaction_pred": 54.58864099733182, - "enthalpy_of_reaction_ref": 54.41481381567428, - "enthalpy_of_reaction_abs_error": 0.1738271816575434 - }, - "000672": { - "activation_energy_pred": 110.62982627860038, - "activation_energy_ref": 112.14018495281925, - "activation_energy_abs_error": 1.5103586742188781, - "enthalpy_of_reaction_pred": 77.33390807954129, - "enthalpy_of_reaction_ref": 77.56238389085047, - "enthalpy_of_reaction_abs_error": 0.22847581130918115 - }, - "005300": { - "activation_energy_pred": 59.43045527720824, - "activation_energy_ref": 60.96443141225609, - "activation_energy_abs_error": 1.5339761350478511, - "enthalpy_of_reaction_pred": 28.803164948680205, - "enthalpy_of_reaction_ref": 29.65414704947034, - "enthalpy_of_reaction_abs_error": 0.8509821007901337 - }, - "007457": { - "activation_energy_pred": 117.39710623724386, - "activation_energy_ref": 118.78074046602705, - "activation_energy_abs_error": 1.383634228783194, - "enthalpy_of_reaction_pred": 101.7681801431172, - "enthalpy_of_reaction_ref": 103.03327896867995, - "enthalpy_of_reaction_abs_error": 1.2650988255627453 - }, - "006585": { - "activation_energy_pred": 61.13072029175237, - "activation_energy_ref": 63.54402317997301, - "activation_energy_abs_error": 2.4133028882206418, - "enthalpy_of_reaction_pred": 36.13344656775007, - "enthalpy_of_reaction_ref": 15.863069885293953, - "enthalpy_of_reaction_abs_error": 20.270376682456117 - }, - "011532": { - "activation_energy_pred": 61.88514251675224, - "activation_energy_ref": 64.78372545490856, - "activation_energy_abs_error": 2.8985829381563235, - "enthalpy_of_reaction_pred": -13.264319120236905, - "enthalpy_of_reaction_ref": -13.878094903804595, - "enthalpy_of_reaction_abs_error": 0.6137757835676894 - }, - "002919": { - "activation_energy_pred": 68.16824104741681, - "activation_energy_ref": 70.12319414992817, - "activation_energy_abs_error": 1.9549531025113538, - "enthalpy_of_reaction_pred": 2.038066010834882, - "enthalpy_of_reaction_ref": 1.6038987830106635, - "enthalpy_of_reaction_abs_error": 0.43416722782421857 - }, - "002125": { - "activation_energy_pred": 61.79506225109799, - "activation_energy_ref": 65.13864862828632, - "activation_energy_abs_error": 3.3435863771883305, - "enthalpy_of_reaction_pred": 53.77791860626894, - "enthalpy_of_reaction_ref": 54.42874126245442, - "enthalpy_of_reaction_abs_error": 0.6508226561854826 - }, - "000216": { - "activation_energy_pred": 69.1591239697882, - "activation_energy_ref": 68.76753076387104, - "activation_energy_abs_error": 0.39159320591716096, - "enthalpy_of_reaction_pred": 3.040208966442151, - "enthalpy_of_reaction_ref": 3.716236784995999, - "enthalpy_of_reaction_abs_error": 0.6760278185538482 - }, - "005764": { - "activation_energy_pred": 53.57523800851777, - "activation_energy_ref": 54.061662352556596, - "activation_energy_abs_error": 0.4864243440388236, - "enthalpy_of_reaction_pred": 55.444403521192726, - "enthalpy_of_reaction_ref": 50.24912100183428, - "enthalpy_of_reaction_abs_error": 5.195282519358443 - }, - "011156": { - "activation_energy_pred": 76.48940558885806, - "activation_energy_ref": 79.20165946043562, - "activation_energy_abs_error": 2.712253871577559, - "enthalpy_of_reaction_pred": 61.04064002609812, - "enthalpy_of_reaction_ref": 61.77076995000243, - "enthalpy_of_reaction_abs_error": 0.7301299239043146 - }, - "009995": { - "activation_energy_pred": 87.28777743631508, - "activation_energy_ref": 89.24396253324812, - "activation_energy_abs_error": 1.9561850969330408, - "enthalpy_of_reaction_pred": 20.290579842665466, - "enthalpy_of_reaction_ref": 19.22371331686736, - "enthalpy_of_reaction_abs_error": 1.0668665257981047 - }, - "008847": { - "activation_energy_pred": 105.3939108364284, - "activation_energy_ref": 107.12329445659998, - "activation_energy_abs_error": 1.7293836201715749, - "enthalpy_of_reaction_pred": 22.902907547162613, - "enthalpy_of_reaction_ref": 21.9946815991716, - "enthalpy_of_reaction_abs_error": 0.9082259479910135 - }, - "010084": { - "activation_energy_pred": 69.85724602875416, - "activation_energy_ref": 71.40171453601215, - "activation_energy_abs_error": 1.5444685072579887, - "enthalpy_of_reaction_pred": 14.007481312029995, - "enthalpy_of_reaction_ref": 15.222826322104083, - "enthalpy_of_reaction_abs_error": 1.2153450100740883 - }, - "007033": { - "activation_energy_pred": 106.70007468864787, - "activation_energy_ref": 106.99138676159782, - "activation_energy_abs_error": 0.29131207294994965, - "enthalpy_of_reaction_pred": 73.50549678844982, - "enthalpy_of_reaction_ref": 70.64523356952122, - "enthalpy_of_reaction_abs_error": 2.860263218928594 - }, - "002541": { - "activation_energy_pred": 46.3125165887177, - "activation_energy_ref": 46.12429405064904, - "activation_energy_abs_error": 0.18822253806865774, - "enthalpy_of_reaction_pred": 14.401582474354655, - "enthalpy_of_reaction_ref": 15.370954697194975, - "enthalpy_of_reaction_abs_error": 0.9693722228403203 - }, - "003493": { - "activation_energy_pred": 71.43365067799459, - "activation_energy_ref": 75.04444398544729, - "activation_energy_abs_error": 3.6107933074526954, - "enthalpy_of_reaction_pred": -20.33561997549259, - "enthalpy_of_reaction_ref": -19.18737775864429, - "enthalpy_of_reaction_abs_error": 1.1482422168483026 - }, - "011364": { - "activation_energy_pred": 94.17891776023316, - "activation_energy_ref": 96.55899369349936, - "activation_energy_abs_error": 2.3800759332661983, - "enthalpy_of_reaction_pred": 15.381205363519257, - "enthalpy_of_reaction_ref": 15.975696348352358, - "enthalpy_of_reaction_abs_error": 0.5944909848331008 - }, - "007201": { - "activation_energy_pred": 28.510404085216578, - "activation_energy_ref": 29.20881382044172, - "activation_energy_abs_error": 0.698409735225141, - "enthalpy_of_reaction_pred": -6.643419593310682, - "enthalpy_of_reaction_ref": -7.623945277824532, - "enthalpy_of_reaction_abs_error": 0.9805256845138501 - }, - "002773": { - "activation_energy_pred": 66.8845972615818, - "activation_energy_ref": 70.40360496850917, - "activation_energy_abs_error": 3.5190077069273684, - "enthalpy_of_reaction_pred": 60.72535909625003, - "enthalpy_of_reaction_ref": 63.15666793365381, - "enthalpy_of_reaction_abs_error": 2.431308837403776 - }, - "008249": { - "activation_energy_pred": 63.48406723246444, - "activation_energy_ref": 66.20639938296517, - "activation_energy_abs_error": 2.7223321505007334, - "enthalpy_of_reaction_pred": 4.233772486593807, - "enthalpy_of_reaction_ref": 3.3161271580902394, - "enthalpy_of_reaction_abs_error": 0.9176453285035677 - }, - "000024": { - "activation_energy_pred": 117.62230690140859, - "activation_energy_ref": 121.59022609423846, - "activation_energy_abs_error": 3.967919192829868, - "enthalpy_of_reaction_pred": 44.65729170694249, - "enthalpy_of_reaction_ref": 45.70742063425132, - "enthalpy_of_reaction_abs_error": 1.0501289273088332 - }, - "000818": { - "activation_energy_pred": 58.46209242125042, - "activation_energy_ref": 56.83156481003971, - "activation_energy_abs_error": 1.6305276112107094, - "enthalpy_of_reaction_pred": -10.697031548566883, - "enthalpy_of_reaction_ref": -9.23205069595133, - "enthalpy_of_reaction_abs_error": 1.4649808526155539 - }, - "004484": { - "activation_energy_pred": 68.6073823425395, - "activation_energy_ref": 70.71176042722072, - "activation_energy_abs_error": 2.1043780846812297, - "enthalpy_of_reaction_pred": 62.57200454251142, - "enthalpy_of_reaction_ref": 64.80178072163835, - "enthalpy_of_reaction_abs_error": 2.2297761791269295 - }, - "005556": { - "activation_energy_pred": 71.88405200635316, - "activation_energy_ref": 74.65004005102674, - "activation_energy_abs_error": 2.765988044673577, - "enthalpy_of_reaction_pred": 38.95971490320517, - "enthalpy_of_reaction_ref": 37.14251922420226, - "enthalpy_of_reaction_abs_error": 1.8171956790029071 - }, - "001330": { - "activation_energy_pred": 101.18265841624816, - "activation_energy_ref": 102.31999750985415, - "activation_energy_abs_error": 1.1373390936059877, - "enthalpy_of_reaction_pred": 63.7543080294854, - "enthalpy_of_reaction_ref": 66.88435369133367, - "enthalpy_of_reaction_abs_error": 3.1300456618482713 - }, - "004642": { - "activation_energy_pred": 99.73011413228232, - "activation_energy_ref": 102.82849922872265, - "activation_energy_abs_error": 3.0983850964403246, - "enthalpy_of_reaction_pred": 1.2386036529787816, - "enthalpy_of_reaction_ref": 0.6979732403415255, - "enthalpy_of_reaction_abs_error": 0.5406304126372561 - }, - "005790": { - "activation_energy_pred": 47.810101005481556, - "activation_energy_ref": 46.660185615881346, - "activation_energy_abs_error": 1.14991538960021, - "enthalpy_of_reaction_pred": -3.5018703280074988, - "enthalpy_of_reaction_ref": -3.258665050903801, - "enthalpy_of_reaction_abs_error": 0.24320527710369788 - }, - "006115": { - "activation_energy_pred": 84.54032933330745, - "activation_energy_ref": 88.1440854909888, - "activation_energy_abs_error": 3.603756157681346, - "enthalpy_of_reaction_pred": 10.61821131609031, - "enthalpy_of_reaction_ref": 11.843086836714065, - "enthalpy_of_reaction_abs_error": 1.2248755206237547 - }, - "009961": { - "activation_energy_pred": 54.65620119657251, - "activation_energy_ref": 56.8443763567775, - "activation_energy_abs_error": 2.1881751602049917, - "enthalpy_of_reaction_pred": 45.9409354928066, - "enthalpy_of_reaction_ref": 46.91836239406257, - "enthalpy_of_reaction_abs_error": 0.9774269012559671 - }, - "010070": { - "activation_energy_pred": 127.28341539471876, - "activation_energy_ref": 142.09777505334932, - "activation_energy_abs_error": 14.814359658630565, - "enthalpy_of_reaction_pred": 114.31185713794548, - "enthalpy_of_reaction_ref": 114.25299528121832, - "enthalpy_of_reaction_abs_error": 0.058861856727162376 - }, - "006929": { - "activation_energy_pred": 69.56448516531964, - "activation_energy_ref": 71.30976049334276, - "activation_energy_abs_error": 1.7452753280231263, - "enthalpy_of_reaction_pred": 63.19130636902992, - "enthalpy_of_reaction_ref": 64.3211754373624, - "enthalpy_of_reaction_abs_error": 1.1298690683324821 - }, - "003467": { - "activation_energy_pred": 67.65027951975935, - "activation_energy_ref": 69.36707387579372, - "activation_energy_abs_error": 1.7167943560343701, - "enthalpy_of_reaction_pred": -8.512585106043844, - "enthalpy_of_reaction_ref": -6.876638436660869, - "enthalpy_of_reaction_abs_error": 1.6359466693829745 - }, - "011390": { - "activation_energy_pred": 34.86106281512184, - "activation_energy_ref": 37.94356227238313, - "activation_energy_abs_error": 3.0824994572612923, - "enthalpy_of_reaction_pred": -30.13184886734234, - "enthalpy_of_reaction_ref": -28.408479669626104, - "enthalpy_of_reaction_abs_error": 1.723369197716238 - }, - "006327": { - "activation_energy_pred": 103.01804382933187, - "activation_energy_ref": 115.34638393853675, - "activation_energy_abs_error": 12.328340109204873, - "enthalpy_of_reaction_pred": 98.50277051251032, - "enthalpy_of_reaction_ref": 98.07756970269838, - "enthalpy_of_reaction_abs_error": 0.4252008098119404 - }, - "010242": { - "activation_energy_pred": 93.84111676394241, - "activation_energy_ref": 97.50482532317983, - "activation_energy_abs_error": 3.6637085592374206, - "enthalpy_of_reaction_pred": 29.073405745672062, - "enthalpy_of_reaction_ref": 29.29361601243727, - "enthalpy_of_reaction_abs_error": 0.22021026676520705 - }, - "002787": { - "activation_energy_pred": 64.81275115109747, - "activation_energy_ref": 64.20014907006407, - "activation_energy_abs_error": 0.6126020810334012, - "enthalpy_of_reaction_pred": 25.830516181478743, - "enthalpy_of_reaction_ref": 20.108278877072735, - "enthalpy_of_reaction_abs_error": 5.722237304406008 - }, - "003655": { - "activation_energy_pred": 70.66796841981704, - "activation_energy_ref": 71.55046081964974, - "activation_energy_abs_error": 0.8824923998326994, - "enthalpy_of_reaction_pred": 35.694305272598285, - "enthalpy_of_reaction_ref": 30.06786195980385, - "enthalpy_of_reaction_abs_error": 5.626443312794436 - }, - "001102": { - "activation_energy_pred": 86.9049363071972, - "activation_energy_ref": 88.54428434977308, - "activation_energy_abs_error": 1.6393480425758753, - "enthalpy_of_reaction_pred": 86.71351574265282, - "enthalpy_of_reaction_ref": 88.15161786344834, - "enthalpy_of_reaction_abs_error": 1.43810212079552 - }, - "004470": { - "activation_energy_pred": 83.23416548105888, - "activation_energy_ref": 86.86810507479822, - "activation_energy_abs_error": 3.633939593739342, - "enthalpy_of_reaction_pred": 46.72913781742682, - "enthalpy_of_reaction_ref": 49.96384823991684, - "enthalpy_of_reaction_abs_error": 3.234710422490025 - }, - "007691": { - "activation_energy_pred": 73.19021585863084, - "activation_energy_ref": 75.52897685140488, - "activation_energy_abs_error": 2.3387609927740414, - "enthalpy_of_reaction_pred": 64.54251035410562, - "enthalpy_of_reaction_ref": 68.63067616097396, - "enthalpy_of_reaction_abs_error": 4.088165806868346 - }, - "010626": { - "activation_energy_pred": 80.86955850716913, - "activation_energy_ref": 80.14806613969267, - "activation_energy_abs_error": 0.7214923674764577, - "enthalpy_of_reaction_pred": 47.314659544295864, - "enthalpy_of_reaction_ref": 50.92026018095203, - "enthalpy_of_reaction_abs_error": 3.6056006366561633 - }, - "006743": { - "activation_energy_pred": 100.19177549384767, - "activation_energy_ref": 105.50806034286506, - "activation_energy_abs_error": 5.316284849017393, - "enthalpy_of_reaction_pred": 4.39141295151785, - "enthalpy_of_reaction_ref": 4.8665691012574825, - "enthalpy_of_reaction_abs_error": 0.4751561497396324 - }, - "003231": { - "activation_energy_pred": 56.63796704134438, - "activation_energy_ref": 58.30986776467762, - "activation_energy_abs_error": 1.6719007233332377, - "enthalpy_of_reaction_pred": 31.922194147569826, - "enthalpy_of_reaction_ref": 33.10005608876236, - "enthalpy_of_reaction_abs_error": 1.177861941192532 - }, - "001566": { - "activation_energy_pred": 111.38424850362935, - "activation_energy_ref": 111.3496221282112, - "activation_energy_abs_error": 0.034626375418156385, - "enthalpy_of_reaction_pred": 17.5656518060714, - "enthalpy_of_reaction_ref": 17.297411535837455, - "enthalpy_of_reaction_abs_error": 0.2682402702339459 - }, - "004828": { - "activation_energy_pred": 55.579523919703206, - "activation_energy_ref": 54.780436966451816, - "activation_energy_abs_error": 0.7990869532513898, - "enthalpy_of_reaction_pred": 38.802074438281124, - "enthalpy_of_reaction_ref": 37.16766591244959, - "enthalpy_of_reaction_abs_error": 1.6344085258315317 - }, - "004014": { - "activation_energy_pred": 83.06526498292806, - "activation_energy_ref": 89.02688310603844, - "activation_energy_abs_error": 5.961618123110384, - "enthalpy_of_reaction_pred": -2.1056262100755703, - "enthalpy_of_reaction_ref": -0.5918979132547975, - "enthalpy_of_reaction_abs_error": 1.5137282968207728 - }, - "001754": { - "activation_energy_pred": 88.89796218520496, - "activation_energy_ref": 89.94150323138456, - "activation_energy_abs_error": 1.0435410461795982, - "enthalpy_of_reaction_pred": 98.3338700143504, - "enthalpy_of_reaction_ref": 56.90764637765824, - "enthalpy_of_reaction_abs_error": 41.42622363669216 - }, - "000686": { - "activation_energy_pred": 118.81587042156025, - "activation_energy_ref": 131.9004573794955, - "activation_energy_abs_error": 13.084586957935244, - "enthalpy_of_reaction_pred": 83.06526498292806, - "enthalpy_of_reaction_ref": 82.25253561252612, - "enthalpy_of_reaction_abs_error": 0.8127293704019394 - }, - "004226": { - "activation_energy_pred": 99.29097283713054, - "activation_energy_ref": 101.73454098112416, - "activation_energy_abs_error": 2.443568143993616, - "enthalpy_of_reaction_pred": -8.174784109753091, - "enthalpy_of_reaction_ref": -9.621004397049546, - "enthalpy_of_reaction_abs_error": 1.4462202872964554 - }, - "010414": { - "activation_energy_pred": 73.57305698771961, - "activation_energy_ref": 75.83725053290254, - "activation_energy_abs_error": 2.264193545182934, - "enthalpy_of_reaction_pred": 37.87875171515043, - "enthalpy_of_reaction_ref": 66.51781676136306, - "enthalpy_of_reaction_abs_error": 28.639065046212636 - }, - "006571": { - "activation_energy_pred": 157.75306525835185, - "activation_energy_ref": 160.92744205336203, - "activation_energy_abs_error": 3.1743767950101756, - "enthalpy_of_reaction_pred": 91.65667032141937, - "enthalpy_of_reaction_ref": 93.53196101804497, - "enthalpy_of_reaction_abs_error": 1.8752906966255978 - }, - "003003": { - "activation_energy_pred": 81.5676805661351, - "activation_energy_ref": 84.79036744200857, - "activation_energy_abs_error": 3.222686875873478, - "enthalpy_of_reaction_pred": 91.46524975684588, - "enthalpy_of_reaction_ref": 46.30651689667138, - "enthalpy_of_reaction_abs_error": 45.158732860174496 - }, - "009539": { - "activation_energy_pred": 70.21756709142937, - "activation_energy_ref": 73.47961940019741, - "activation_energy_abs_error": 3.262052308768034, - "enthalpy_of_reaction_pred": 9.053066700056661, - "enthalpy_of_reaction_ref": 11.49029474821873, - "enthalpy_of_reaction_abs_error": 2.437228048162069 - }, - "011797": { - "activation_energy_pred": 94.42663849084056, - "activation_energy_ref": 97.64754519422422, - "activation_energy_abs_error": 3.220906703383662, - "enthalpy_of_reaction_pred": 27.992442557617323, - "enthalpy_of_reaction_ref": 28.348195087717613, - "enthalpy_of_reaction_abs_error": 0.35575253010028973 - }, - "006720": { - "activation_energy_pred": 67.3124785235268, - "activation_energy_ref": 69.54466733353911, - "activation_energy_abs_error": 2.2321888100123033, - "enthalpy_of_reaction_pred": -28.24016328822472, - "enthalpy_of_reaction_ref": -28.03688695875462, - "enthalpy_of_reaction_abs_error": 0.20327632947009988 - }, - "010645": { - "activation_energy_pred": 87.44541790123913, - "activation_energy_ref": 91.87898622683133, - "activation_energy_abs_error": 4.433568325592205, - "enthalpy_of_reaction_pred": 38.86963463755092, - "enthalpy_of_reaction_ref": 39.44491672390723, - "enthalpy_of_reaction_abs_error": 0.5752820863563102 - }, - "009768": { - "activation_energy_pred": 72.46957373325131, - "activation_energy_ref": 73.19707084516995, - "activation_energy_abs_error": 0.7274971119186375, - "enthalpy_of_reaction_pred": -5.607496538083069, - "enthalpy_of_reaction_ref": -5.4017749868799, - "enthalpy_of_reaction_abs_error": 0.20572155120316893 - }, - "002380": { - "activation_energy_pred": 48.02404163646861, - "activation_energy_ref": 48.01034894431359, - "activation_energy_abs_error": 0.013692692155018449, - "enthalpy_of_reaction_pred": -2.3308268742694054, - "enthalpy_of_reaction_ref": -5.010513996181544, - "enthalpy_of_reaction_abs_error": 2.6796871219121385 - }, - "003252": { - "activation_energy_pred": 87.67061856540386, - "activation_energy_ref": 88.55868443666259, - "activation_energy_abs_error": 0.8880658712587319, - "enthalpy_of_reaction_pred": 69.78968582948437, - "enthalpy_of_reaction_ref": 71.96586191060487, - "enthalpy_of_reaction_abs_error": 2.176176081120502 - }, - "005999": { - "activation_energy_pred": 68.39344171158154, - "activation_energy_ref": 70.62337252072757, - "activation_energy_abs_error": 2.229930809146026, - "enthalpy_of_reaction_pred": 54.18327980180038, - "enthalpy_of_reaction_ref": 51.99842420400819, - "enthalpy_of_reaction_abs_error": 2.1848555977921933 - }, - "001505": { - "activation_energy_pred": 80.31781687992043, - "activation_energy_ref": 82.36315059399931, - "activation_energy_abs_error": 2.045333714078879, - "enthalpy_of_reaction_pred": 67.08727785933297, - "enthalpy_of_reaction_ref": 67.88525624072645, - "enthalpy_of_reaction_abs_error": 0.7979783813934773 - }, - "004077": { - "activation_energy_pred": 71.30979031272, - "activation_energy_ref": 74.38970539323054, - "activation_energy_abs_error": 3.0799150805105455, - "enthalpy_of_reaction_pred": 61.94144268281525, - "enthalpy_of_reaction_ref": 60.78977294167271, - "enthalpy_of_reaction_abs_error": 1.1516697411425412 - }, - "001737": { - "activation_energy_pred": 83.00896481689415, - "activation_energy_ref": 88.51962191055645, - "activation_energy_abs_error": 5.510657093662303, - "enthalpy_of_reaction_pred": 8.287384441850008, - "enthalpy_of_reaction_ref": 10.69018003749079, - "enthalpy_of_reaction_abs_error": 2.4027955956407823 - }, - "004245": { - "activation_energy_pred": 55.17416272420087, - "activation_energy_ref": 56.19616141557344, - "activation_energy_abs_error": 1.0219986913725734, - "enthalpy_of_reaction_pred": 12.926518123975256, - "enthalpy_of_reaction_ref": 12.639730478957063, - "enthalpy_of_reaction_abs_error": 0.28678764501819387 - }, - "005397": { - "activation_energy_pred": 85.4974321560876, - "activation_energy_ref": 86.88607443551882, - "activation_energy_abs_error": 1.3886422794312239, - "enthalpy_of_reaction_pred": 54.262100034276955, - "enthalpy_of_reaction_ref": 55.32317980536027, - "enthalpy_of_reaction_abs_error": 1.061079771083314 - }, - "006512": { - "activation_energy_pred": 38.757034305424895, - "activation_energy_ref": 34.869732640334405, - "activation_energy_abs_error": 3.88730166509049, - "enthalpy_of_reaction_pred": -28.690564616583288, - "enthalpy_of_reaction_ref": -28.95940297274501, - "enthalpy_of_reaction_abs_error": 0.2688383561617229 - }, - "010477": { - "activation_energy_pred": 83.57196647732053, - "activation_energy_ref": 86.14967929344857, - "activation_energy_abs_error": 2.5777128161280416, - "enthalpy_of_reaction_pred": 55.33180318912491, - "enthalpy_of_reaction_ref": 51.83162146151881, - "enthalpy_of_reaction_abs_error": 3.5001817276061047 - }, - "008488": { - "activation_energy_pred": 110.9788873080688, - "activation_energy_ref": 112.22447509708581, - "activation_energy_abs_error": 1.2455877890170086, - "enthalpy_of_reaction_pred": 29.59136727330042, - "enthalpy_of_reaction_ref": 29.993587933160597, - "enthalpy_of_reaction_abs_error": 0.40222065986017697 - }, - "003060": { - "activation_energy_pred": 38.2615928442392, - "activation_energy_ref": 36.822301214007894, - "activation_energy_abs_error": 1.4392916302313097, - "enthalpy_of_reaction_pred": 7.758162881014869, - "enthalpy_of_reaction_ref": 7.990002476843074, - "enthalpy_of_reaction_abs_error": 0.23183959582820535 - }, - "001353": { - "activation_energy_pred": 132.33917030558223, - "activation_energy_ref": 135.61520546107204, - "activation_energy_abs_error": 3.276035155489808, - "enthalpy_of_reaction_pred": 123.69146480105701, - "enthalpy_of_reaction_ref": 119.94534680253128, - "enthalpy_of_reaction_abs_error": 3.746117998525733 - }, - "000281": { - "activation_energy_pred": 86.88241624078364, - "activation_energy_ref": 95.22988481319044, - "activation_energy_abs_error": 8.347468572406797, - "enthalpy_of_reaction_pred": -1.0584431216411758, - "enthalpy_of_reaction_ref": -1.0370071213983465, - "enthalpy_of_reaction_abs_error": 0.021436000242829323 - }, - "004621": { - "activation_energy_pred": 74.72158037504414, - "activation_energy_ref": 83.24205739947502, - "activation_energy_abs_error": 8.520477024430875, - "enthalpy_of_reaction_pred": 52.35915442192345, - "enthalpy_of_reaction_ref": 55.96285591169726, - "enthalpy_of_reaction_abs_error": 3.6037014897738118 - }, - "010013": { - "activation_energy_pred": 87.69313863184652, - "activation_energy_ref": 90.47684032924008, - "activation_energy_abs_error": 2.7837016973935533, - "enthalpy_of_reaction_pred": 14.863243835920002, - "enthalpy_of_reaction_ref": 17.18566628426197, - "enthalpy_of_reaction_abs_error": 2.3224224483419675 - }, - "006176": { - "activation_energy_pred": 93.03039437290863, - "activation_energy_ref": 94.31901198602282, - "activation_energy_abs_error": 1.2886176131141838, - "enthalpy_of_reaction_pred": 34.77098254945304, - "enthalpy_of_reaction_ref": 30.584226434933953, - "enthalpy_of_reaction_abs_error": 4.186756114519085 - }, - "009902": { - "activation_energy_pred": 86.00413365048007, - "activation_energy_ref": 88.41727769191493, - "activation_energy_abs_error": 2.4131440414348617, - "enthalpy_of_reaction_pred": 74.87922083996818, - "enthalpy_of_reaction_ref": 72.2432035804668, - "enthalpy_of_reaction_abs_error": 2.6360172595013864 - }, - "003404": { - "activation_energy_pred": 57.39238926637336, - "activation_energy_ref": 59.10114758161944, - "activation_energy_abs_error": 1.7087583152460866, - "enthalpy_of_reaction_pred": -21.461623296374455, - "enthalpy_of_reaction_ref": -22.059024410293205, - "enthalpy_of_reaction_abs_error": 0.5974011139187496 - }, - "007898": { - "activation_energy_pred": 52.42671462119324, - "activation_energy_ref": 61.6774111019331, - "activation_energy_abs_error": 9.250696480739862, - "enthalpy_of_reaction_pred": 44.45461110919132, - "enthalpy_of_reaction_ref": 46.203112186980434, - "enthalpy_of_reaction_abs_error": 1.7485010777891148 - }, - "007296": { - "activation_energy_pred": 58.50713255404844, - "activation_energy_ref": 61.79008236914524, - "activation_energy_abs_error": 3.2829498150967993, - "enthalpy_of_reaction_pred": 34.74846248302492, - "enthalpy_of_reaction_ref": 20.262584329611855, - "enthalpy_of_reaction_abs_error": 14.485878153413069 - }, - "010221": { - "activation_energy_pred": 50.96291030399152, - "activation_energy_ref": 50.78574367827969, - "activation_energy_abs_error": 0.17716662571183406, - "enthalpy_of_reaction_pred": 36.88786879272084, - "enthalpy_of_reaction_ref": 32.84094381943578, - "enthalpy_of_reaction_abs_error": 4.0469249732850585 - }, - "006344": { - "activation_energy_pred": 124.69360775666428, - "activation_energy_ref": 124.71651551645482, - "activation_energy_abs_error": 0.022907759790541604, - "enthalpy_of_reaction_pred": 61.637421786173945, - "enthalpy_of_reaction_ref": 62.546160286379745, - "enthalpy_of_reaction_abs_error": 0.9087385002057999 - }, - "003636": { - "activation_energy_pred": 80.04757608289947, - "activation_energy_ref": 80.93963687005453, - "activation_energy_abs_error": 0.8920607871550601, - "enthalpy_of_reaction_pred": 57.48246953202761, - "enthalpy_of_reaction_ref": 57.995664683607174, - "enthalpy_of_reaction_abs_error": 0.5131951515795663 - }, - "001161": { - "activation_energy_pred": 72.08673260413343, - "activation_energy_ref": 73.75632207715535, - "activation_energy_abs_error": 1.6695894730219152, - "enthalpy_of_reaction_pred": 18.128653466526885, - "enthalpy_of_reaction_ref": 18.045426584110828, - "enthalpy_of_reaction_abs_error": 0.08322688241605647 - }, - "004413": { - "activation_energy_pred": 82.88510445159045, - "activation_energy_ref": 78.64714498346439, - "activation_energy_abs_error": 4.237959468126064, - "enthalpy_of_reaction_pred": 28.994585513224592, - "enthalpy_of_reaction_ref": 29.66707663075067, - "enthalpy_of_reaction_abs_error": 0.6724911175260786 - }, - "000275": { - "activation_energy_pred": 94.37033832477755, - "activation_energy_ref": 97.53097094372788, - "activation_energy_abs_error": 3.1606326189503307, - "enthalpy_of_reaction_pred": 60.74787916264904, - "enthalpy_of_reaction_ref": 60.98053819936467, - "enthalpy_of_reaction_abs_error": 0.23265903671563137 - }, - "005707": { - "activation_energy_pred": 84.78805006391485, - "activation_energy_ref": 86.10690937881009, - "activation_energy_abs_error": 1.318859314895235, - "enthalpy_of_reaction_pred": 48.17042206818587, - "enthalpy_of_reaction_ref": 49.55751384483301, - "enthalpy_of_reaction_abs_error": 1.3870917766471393 - }, - "008824": { - "activation_energy_pred": 83.5269263444934, - "activation_energy_ref": 93.6880710622645, - "activation_energy_abs_error": 10.161144717771094, - "enthalpy_of_reaction_pred": 41.031561013660394, - "enthalpy_of_reaction_ref": 43.788773213513196, - "enthalpy_of_reaction_abs_error": 2.757212199852802 - }, - "007050": { - "activation_energy_pred": 87.22021723704529, - "activation_energy_ref": 86.07390972349094, - "activation_energy_abs_error": 1.1463075135543477, - "enthalpy_of_reaction_pred": 61.00685992644867, - "enthalpy_of_reaction_ref": 60.186312978563365, - "enthalpy_of_reaction_abs_error": 0.8205469478853047 - }, - "006182": { - "activation_energy_pred": 127.91397725444403, - "activation_energy_ref": 129.37926898317528, - "activation_energy_abs_error": 1.4652917287312448, - "enthalpy_of_reaction_pred": 58.4057922551583, - "enthalpy_of_reaction_ref": 57.32101214173599, - "enthalpy_of_reaction_abs_error": 1.0847801134223118 - }, - "011135": { - "activation_energy_pred": 69.47440489963628, - "activation_energy_ref": 70.96621801969013, - "activation_energy_abs_error": 1.4918131200538483, - "enthalpy_of_reaction_pred": 67.01971766006318, - "enthalpy_of_reaction_ref": 65.88541279928177, - "enthalpy_of_reaction_abs_error": 1.1343048607814126 - }, - "008018": { - "activation_energy_pred": 98.93065177442622, - "activation_energy_ref": 98.25098601833452, - "activation_energy_abs_error": 0.6796657560917083, - "enthalpy_of_reaction_pred": 79.0454331273213, - "enthalpy_of_reaction_ref": 76.95637172125862, - "enthalpy_of_reaction_abs_error": 2.089061406062683 - }, - "011909": { - "activation_energy_pred": 77.96446993923746, - "activation_energy_ref": 80.99331340100616, - "activation_energy_abs_error": 3.0288434617687017, - "enthalpy_of_reaction_pred": 27.92488235834753, - "enthalpy_of_reaction_ref": 26.430356903088978, - "enthalpy_of_reaction_abs_error": 1.4945254552585538 - }, - "002522": { - "activation_energy_pred": 131.76490861191996, - "activation_energy_ref": 133.4543224493973, - "activation_energy_abs_error": 1.689413837477332, - "enthalpy_of_reaction_pred": 95.2598809482879, - "enthalpy_of_reaction_ref": 89.37995355777093, - "enthalpy_of_reaction_abs_error": 5.879927390516968 - }, - "007262": { - "activation_energy_pred": 106.18211316104862, - "activation_energy_ref": 109.42143386550015, - "activation_energy_abs_error": 3.2393207044515293, - "enthalpy_of_reaction_pred": 46.27873648906825, - "enthalpy_of_reaction_ref": 47.202928454760695, - "enthalpy_of_reaction_abs_error": 0.9241919656924438 - }, - "011307": { - "activation_energy_pred": 131.33702734997496, - "activation_energy_ref": 132.53130624757614, - "activation_energy_abs_error": 1.1942788976011798, - "enthalpy_of_reaction_pred": 61.56986158690415, - "enthalpy_of_reaction_ref": 44.69964616611833, - "enthalpy_of_reaction_abs_error": 16.870215420785826 - }, - "002710": { - "activation_energy_pred": 40.01815802484634, - "activation_energy_ref": 55.89881556012551, - "activation_energy_abs_error": 15.88065753527917, - "enthalpy_of_reaction_pred": -46.05353582490352, - "enthalpy_of_reaction_ref": -38.01433762014494, - "enthalpy_of_reaction_abs_error": 8.039198204758577 - }, - "001195": { - "activation_energy_pred": 82.87384441838367, - "activation_energy_ref": 84.45141011709347, - "activation_energy_abs_error": 1.5775656987098046, - "enthalpy_of_reaction_pred": 74.00093824966461, - "enthalpy_of_reaction_ref": 64.23947584038251, - "enthalpy_of_reaction_abs_error": 9.761462409282103 - }, - "000047": { - "activation_energy_pred": 83.3467658131558, - "activation_energy_ref": 85.21161522675538, - "activation_energy_abs_error": 1.8648494135995861, - "enthalpy_of_reaction_pred": 11.41767367394641, - "enthalpy_of_reaction_ref": 12.048661191947758, - "enthalpy_of_reaction_abs_error": 0.6309875180013478 - }, - "005535": { - "activation_energy_pred": 73.40415648958879, - "activation_energy_ref": 78.97794594051084, - "activation_energy_abs_error": 5.57378945092205, - "enthalpy_of_reaction_pred": 54.262100034276955, - "enthalpy_of_reaction_ref": 54.643865935038775, - "enthalpy_of_reaction_abs_error": 0.3817659007618204 - }, - "011763": { - "activation_energy_pred": 66.68191666383063, - "activation_energy_ref": 64.57820167698083, - "activation_energy_abs_error": 2.103714986849809, - "enthalpy_of_reaction_pred": 45.44549403162091, - "enthalpy_of_reaction_ref": 43.66782296306337, - "enthalpy_of_reaction_abs_error": 1.777671068557538 - }, - "007606": { - "activation_energy_pred": 71.05080954890582, - "activation_energy_ref": 73.54031663236674, - "activation_energy_abs_error": 2.4895070834609214, - "enthalpy_of_reaction_pred": 26.235877377010183, - "enthalpy_of_reaction_ref": 28.542183986894088, - "enthalpy_of_reaction_abs_error": 2.3063066098839045 - }, - "002374": { - "activation_energy_pred": 67.47011898842175, - "activation_energy_ref": 71.70675290434156, - "activation_energy_abs_error": 4.2366339159198105, - "enthalpy_of_reaction_pred": 55.42188345477916, - "enthalpy_of_reaction_ref": 61.21054419581196, - "enthalpy_of_reaction_abs_error": 5.7886607410328 - }, - "000423": { - "activation_energy_pred": 97.88346868599183, - "activation_energy_ref": 97.38530046044616, - "activation_energy_abs_error": 0.498168225545669, - "enthalpy_of_reaction_pred": 60.86047949473141, - "enthalpy_of_reaction_ref": 61.9417443125858, - "enthalpy_of_reaction_abs_error": 1.0812648178543895 - }, - "004083": { - "activation_energy_pred": 42.06748406888801, - "activation_energy_ref": 43.1994046025502, - "activation_energy_abs_error": 1.1319205336621962, - "enthalpy_of_reaction_pred": 7.071300855255686, - "enthalpy_of_reaction_ref": 7.3702027323888615, - "enthalpy_of_reaction_abs_error": 0.29890187713317573 - }, - "005151": { - "activation_energy_pred": 121.0566170301463, - "activation_energy_ref": 120.64647905100719, - "activation_energy_abs_error": 0.4101379791391082, - "enthalpy_of_reaction_pred": 62.41436407758738, - "enthalpy_of_reaction_ref": 64.3334664022841, - "enthalpy_of_reaction_abs_error": 1.9191023246967234 - }, - "000611": { - "activation_energy_pred": 98.68293104384793, - "activation_energy_ref": 96.83059553441126, - "activation_energy_abs_error": 1.8523355094366707, - "enthalpy_of_reaction_pred": 95.28240101473057, - "enthalpy_of_reaction_ref": 89.80889818523428, - "enthalpy_of_reaction_abs_error": 5.473502829496283 - }, - "005363": { - "activation_energy_pred": 57.35860916672391, - "activation_energy_ref": 56.16399157882552, - "activation_energy_abs_error": 1.1946175878983922, - "enthalpy_of_reaction_pred": 17.38549127470469, - "enthalpy_of_reaction_ref": 17.872278026829008, - "enthalpy_of_reaction_abs_error": 0.486786752124317 - }, - "011551": { - "activation_energy_pred": 91.47650979005266, - "activation_energy_ref": 100.76052727445494, - "activation_energy_abs_error": 9.284017484402284, - "enthalpy_of_reaction_pred": 7.791942980635213, - "enthalpy_of_reaction_ref": 8.36715994158294, - "enthalpy_of_reaction_abs_error": 0.5752169609477278 - }, - "010483": { - "activation_energy_pred": 87.94085936242482, - "activation_energy_ref": 88.87873069747002, - "activation_energy_abs_error": 0.9378713350452017, - "enthalpy_of_reaction_pred": 77.91942980641034, - "enthalpy_of_reaction_ref": 48.339736499037826, - "enthalpy_of_reaction_abs_error": 29.57969330737251 - }, - "007434": { - "activation_energy_pred": 119.4013921484293, - "activation_energy_ref": 124.00175966127426, - "activation_energy_abs_error": 4.600367512844969, - "enthalpy_of_reaction_pred": 43.98168971441919, - "enthalpy_of_reaction_ref": 45.01348453867831, - "enthalpy_of_reaction_abs_error": 1.0317948242591228 - }, - "002146": { - "activation_energy_pred": 58.417052288365085, - "activation_energy_ref": 61.79348278007819, - "activation_energy_abs_error": 3.3764304917131085, - "enthalpy_of_reaction_pred": 31.494312885624822, - "enthalpy_of_reaction_ref": 30.233641799160978, - "enthalpy_of_reaction_abs_error": 1.2606710864638444 - }, - "003094": { - "activation_energy_pred": 70.78056875188486, - "activation_energy_ref": 72.86662192092626, - "activation_energy_abs_error": 2.0860531690414064, - "enthalpy_of_reaction_pred": 10.066469688841607, - "enthalpy_of_reaction_ref": 19.38996341181337, - "enthalpy_of_reaction_abs_error": 9.323493722971762 - }, - "001962": { - "activation_energy_pred": 52.629395218973514, - "activation_energy_ref": 58.92816606731503, - "activation_energy_abs_error": 6.298770848341519, - "enthalpy_of_reaction_pred": -9.863789091090439, - "enthalpy_of_reaction_ref": -12.503853033675114, - "enthalpy_of_reaction_abs_error": 2.640063942584675 - }, - "003609": { - "activation_energy_pred": 108.02875860733911, - "activation_energy_ref": 108.89911062337342, - "activation_energy_abs_error": 0.8703520160343032, - "enthalpy_of_reaction_pred": 34.89484291477129, - "enthalpy_of_reaction_ref": 36.11539060753421, - "enthalpy_of_reaction_abs_error": 1.2205476927629206 - }, - "009333": { - "activation_energy_pred": 121.04535699693952, - "activation_energy_ref": 124.58534884738037, - "activation_energy_abs_error": 3.539991850440856, - "enthalpy_of_reaction_pred": 111.58692910138052, - "enthalpy_of_reaction_ref": 107.77706279366976, - "enthalpy_of_reaction_abs_error": 3.809866307710763 - }, - "006149": { - "activation_energy_pred": 46.54897728608921, - "activation_energy_ref": 60.75848080238211, - "activation_energy_abs_error": 14.209503516292898, - "enthalpy_of_reaction_pred": 4.413933017931413, - "enthalpy_of_reaction_ref": 3.967151521879714, - "enthalpy_of_reaction_abs_error": 0.4467814960516989 - }, - "010810": { - "activation_energy_pred": 61.581121620110935, - "activation_energy_ref": 64.56518625249737, - "activation_energy_abs_error": 2.984064632386435, - "enthalpy_of_reaction_pred": 24.614432594913524, - "enthalpy_of_reaction_ref": 24.568493063532514, - "enthalpy_of_reaction_abs_error": 0.04593953138100915 - }, - "006975": { - "activation_energy_pred": 96.74620533190318, - "activation_energy_ref": 97.0271511982719, - "activation_energy_abs_error": 0.280945866368711, - "enthalpy_of_reaction_pred": 0.24772073060739785, - "enthalpy_of_reaction_ref": 0.37444078805856407, - "enthalpy_of_reaction_abs_error": 0.1267200574511662 - }, - "009101": { - "activation_energy_pred": 101.85826040880056, - "activation_energy_ref": 99.21802370238584, - "activation_energy_abs_error": 2.6402367064147256, - "enthalpy_of_reaction_pred": 97.21912672667531, - "enthalpy_of_reaction_ref": 95.94846182438778, - "enthalpy_of_reaction_abs_error": 1.2706649022875354 - }, - "010448": { - "activation_energy_pred": 102.0159008736955, - "activation_energy_ref": 102.81375871796627, - "activation_energy_abs_error": 0.7978578442707658, - "enthalpy_of_reaction_pred": 26.370997775520664, - "enthalpy_of_reaction_ref": 24.514537102688337, - "enthalpy_of_reaction_abs_error": 1.856460672832327 - }, - "003863": { - "activation_energy_pred": 78.00951007206459, - "activation_energy_ref": 77.82470430221292, - "activation_energy_abs_error": 0.18480576985166408, - "enthalpy_of_reaction_pred": 12.070755600056145, - "enthalpy_of_reaction_ref": 13.359445415757364, - "enthalpy_of_reaction_abs_error": 1.2886898157012183 - }, - "009565": { - "activation_energy_pred": 112.87057288718643, - "activation_energy_ref": 130.47867024783045, - "activation_energy_abs_error": 17.608097360644024, - "enthalpy_of_reaction_pred": 37.48465055282577, - "enthalpy_of_reaction_ref": 38.95237809245009, - "enthalpy_of_reaction_abs_error": 1.4677275396243203 - }, - "001708": { - "activation_energy_pred": 114.46949760288408, - "activation_energy_ref": 116.35737219628936, - "activation_energy_abs_error": 1.8878745934052859, - "enthalpy_of_reaction_pred": 101.0362779845309, - "enthalpy_of_reaction_ref": 104.10872487181041, - "enthalpy_of_reaction_abs_error": 3.0724468872795114 - }, - "004874": { - "activation_energy_pred": 87.36659766879166, - "activation_energy_ref": 88.91800858476199, - "activation_energy_abs_error": 1.5514109159703366, - "enthalpy_of_reaction_pred": 33.36347839832888, - "enthalpy_of_reaction_ref": 34.716628931171726, - "enthalpy_of_reaction_abs_error": 1.3531505328428466 - }, - "004048": { - "activation_energy_pred": 130.66142535745166, - "activation_energy_ref": 134.43825927676517, - "activation_energy_abs_error": 3.7768339193135034, - "enthalpy_of_reaction_pred": 100.50705642369576, - "enthalpy_of_reaction_ref": 91.52735477985698, - "enthalpy_of_reaction_abs_error": 8.97970164383878 - }, - "009757": { - "activation_energy_pred": 76.68082615340245, - "activation_energy_ref": 78.00936784621445, - "activation_energy_abs_error": 1.3285416928119957, - "enthalpy_of_reaction_pred": 34.92862301436253, - "enthalpy_of_reaction_ref": 31.127124205901055, - "enthalpy_of_reaction_abs_error": 3.8014988084614743 - }, - "008685": { - "activation_energy_pred": 81.95052169522387, - "activation_energy_ref": 81.17350016708951, - "activation_energy_abs_error": 0.7770215281343553, - "enthalpy_of_reaction_pred": 32.72165650539682, - "enthalpy_of_reaction_ref": 33.47020960674854, - "enthalpy_of_reaction_abs_error": 0.7485531013517175 - }, - "002945": { - "activation_energy_pred": 91.37516949119163, - "activation_energy_ref": 94.19187744168448, - "activation_energy_abs_error": 2.816707950492855, - "enthalpy_of_reaction_pred": 16.664849149354268, - "enthalpy_of_reaction_ref": 17.119783251255285, - "enthalpy_of_reaction_abs_error": 0.45493410190101713 - }, - "003897": { - "activation_energy_pred": 72.27815316870692, - "activation_energy_ref": 74.41967493089032, - "activation_energy_abs_error": 2.1415217621834017, - "enthalpy_of_reaction_pred": 16.2144478209957, - "enthalpy_of_reaction_ref": 17.16678998421412, - "enthalpy_of_reaction_abs_error": 0.9523421632184181 - }, - "009591": { - "activation_energy_pred": 64.72267088541412, - "activation_energy_ref": 68.17558070461382, - "activation_energy_abs_error": 3.4529098191997036, - "enthalpy_of_reaction_pred": 43.84656931590871, - "enthalpy_of_reaction_ref": 43.43683573009912, - "enthalpy_of_reaction_abs_error": 0.4097335858095903 - }, - "002179": { - "activation_energy_pred": 87.05131673891447, - "activation_energy_ref": 90.3067943668866, - "activation_energy_abs_error": 3.255477627972141, - "enthalpy_of_reaction_pred": 39.7366571946186, - "enthalpy_of_reaction_ref": 38.61242390607367, - "enthalpy_of_reaction_abs_error": 1.1242332885449287 - }, - "008443": { - "activation_energy_pred": 108.99712146329693, - "activation_energy_ref": 112.73535608086968, - "activation_energy_abs_error": 3.7382346175727434, - "enthalpy_of_reaction_pred": -8.467544973187614, - "enthalpy_of_reaction_ref": -9.351947734539863, - "enthalpy_of_reaction_abs_error": 0.8844027613522485 - }, - "004880": { - "activation_energy_pred": 126.69789366787882, - "activation_energy_ref": 131.3858657440578, - "activation_energy_abs_error": 4.687972076178994, - "enthalpy_of_reaction_pred": 85.81271308593568, - "enthalpy_of_reaction_ref": 77.75272344608675, - "enthalpy_of_reaction_abs_error": 8.059989639848936 - }, - "005952": { - "activation_energy_pred": 90.30546633634367, - "activation_energy_ref": 91.2365750578756, - "activation_energy_abs_error": 0.9311087215319276, - "enthalpy_of_reaction_pred": 26.86643923673546, - "enthalpy_of_reaction_ref": 25.287923487630906, - "enthalpy_of_reaction_abs_error": 1.5785157491045538 - }, - "007639": { - "activation_energy_pred": 55.624564052559435, - "activation_energy_ref": 59.583441305556335, - "activation_energy_abs_error": 3.958877252996899, - "enthalpy_of_reaction_pred": -17.70077220458188, - "enthalpy_of_reaction_ref": -19.918871738103917, - "enthalpy_of_reaction_abs_error": 2.218099533522036 - }, - "008671": { - "activation_energy_pred": 126.04481174173998, - "activation_energy_ref": 128.77726433996577, - "activation_energy_abs_error": 2.732452598225791, - "enthalpy_of_reaction_pred": 24.299151665065438, - "enthalpy_of_reaction_ref": 23.88906743383268, - "enthalpy_of_reaction_abs_error": 0.4100842312327586 - }, - "003299": { - "activation_energy_pred": 71.737671574665, - "activation_energy_ref": 76.72232186567271, - "activation_energy_abs_error": 4.984650291007711, - "enthalpy_of_reaction_pred": -8.197304176166654, - "enthalpy_of_reaction_ref": -7.099437800847227, - "enthalpy_of_reaction_abs_error": 1.0978663753194269 - }, - "000078": { - "activation_energy_pred": 84.31512866914272, - "activation_energy_ref": 95.56737012637313, - "activation_energy_abs_error": 11.252241457230411, - "enthalpy_of_reaction_pred": 17.599431905691745, - "enthalpy_of_reaction_ref": 18.36989628453739, - "enthalpy_of_reaction_abs_error": 0.7704643788456451 - }, - "001996": { - "activation_energy_pred": 92.51243284528027, - "activation_energy_ref": 94.20539782312699, - "activation_energy_abs_error": 1.6929649778467137, - "enthalpy_of_reaction_pred": 85.6775926874252, - "enthalpy_of_reaction_ref": 81.28671529679559, - "enthalpy_of_reaction_abs_error": 4.390877390629612 - }, - "000844": { - "activation_energy_pred": 98.23252971548936, - "activation_energy_ref": 104.264493299881, - "activation_energy_abs_error": 6.031963584391633, - "enthalpy_of_reaction_pred": 2.2069665089657065, - "enthalpy_of_reaction_ref": 2.2673610743368044, - "enthalpy_of_reaction_abs_error": 0.060394565371098 - }, - "011338": { - "activation_energy_pred": 92.33227231394267, - "activation_energy_ref": 95.18338855914772, - "activation_energy_abs_error": 2.8511162452050485, - "enthalpy_of_reaction_pred": 18.759215326223057, - "enthalpy_of_reaction_ref": 19.58560887328349, - "enthalpy_of_reaction_abs_error": 0.8263935470604338 - }, - "008215": { - "activation_energy_pred": 89.81002487512887, - "activation_energy_ref": 88.44909882164211, - "activation_energy_abs_error": 1.3609260534867644, - "enthalpy_of_reaction_pred": 53.93555907119298, - "enthalpy_of_reaction_ref": 50.98922070860863, - "enthalpy_of_reaction_abs_error": 2.946338362584356 - }, - "008027": { - "activation_energy_pred": 59.81329640629701, - "activation_energy_ref": 60.299193520186236, - "activation_energy_abs_error": 0.48589711388922296, - "enthalpy_of_reaction_pred": 50.039587580860825, - "enthalpy_of_reaction_ref": 47.25472590865684, - "enthalpy_of_reaction_abs_error": 2.784861672203988 - }, - "007853": { - "activation_energy_pred": 49.02618459207588, - "activation_energy_ref": 48.492246396053815, - "activation_energy_abs_error": 0.5339381960220635, - "enthalpy_of_reaction_pred": 34.90610294797807, - "enthalpy_of_reaction_ref": 34.787033420812804, - "enthalpy_of_reaction_abs_error": 0.11906952716526575 - }, - "006981": { - "activation_energy_pred": 105.97943256326835, - "activation_energy_ref": 106.82817669893848, - "activation_energy_abs_error": 0.8487441356701311, - "enthalpy_of_reaction_pred": 62.785945173498476, - "enthalpy_of_reaction_ref": 60.81281251591281, - "enthalpy_of_reaction_abs_error": 1.9731326575856656 - }, - "011936": { - "activation_energy_pred": 68.82132297352655, - "activation_energy_ref": 67.45141597275506, - "activation_energy_abs_error": 1.3699070007714909, - "enthalpy_of_reaction_pred": 83.48188621166628, - "enthalpy_of_reaction_ref": 39.613633872329956, - "enthalpy_of_reaction_abs_error": 43.86825233933632 - }, - "001398": { - "activation_energy_pred": 102.22984150465345, - "activation_energy_ref": 101.45144109625835, - "activation_energy_abs_error": 0.7784004083951004, - "enthalpy_of_reaction_pred": 36.67392816176289, - "enthalpy_of_reaction_ref": 36.33570616377983, - "enthalpy_of_reaction_abs_error": 0.3382219979830552 - }, - "005738": { - "activation_energy_pred": 98.93065177442622, - "activation_energy_ref": 101.007069713698, - "activation_energy_abs_error": 2.076417939271778, - "enthalpy_of_reaction_pred": 21.48414336281712, - "enthalpy_of_reaction_ref": 22.000006330636097, - "enthalpy_of_reaction_abs_error": 0.5158629678189754 - }, - "000616": { - "activation_energy_pred": 39.26373579984647, - "activation_energy_ref": 38.2668672525615, - "activation_energy_abs_error": 0.9968685472849756, - "enthalpy_of_reaction_pred": 20.786021303822054, - "enthalpy_of_reaction_ref": 21.003316001209896, - "enthalpy_of_reaction_abs_error": 0.21729469738784246 - }, - "005364": { - "activation_energy_pred": 98.52529057889478, - "activation_energy_ref": 98.21904233595706, - "activation_energy_abs_error": 0.3062482429377269, - "enthalpy_of_reaction_pred": 35.69430527256918, - "enthalpy_of_reaction_ref": 36.44638960660086, - "enthalpy_of_reaction_abs_error": 0.7520843340316787 - }, - "011556": { - "activation_energy_pred": 68.95644337203703, - "activation_energy_ref": 71.17359891184606, - "activation_energy_abs_error": 2.2171555398090277, - "enthalpy_of_reaction_pred": -13.061638522456633, - "enthalpy_of_reaction_ref": -11.959029310732149, - "enthalpy_of_reaction_abs_error": 1.1026092117244843 - }, - "007433": { - "activation_energy_pred": 81.63524076540489, - "activation_energy_ref": 82.42771635920508, - "activation_energy_abs_error": 0.7924755938001908, - "enthalpy_of_reaction_pred": 69.9585863276443, - "enthalpy_of_reaction_ref": 70.46747043312644, - "enthalpy_of_reaction_abs_error": 0.5088841054821387 - }, - "010484": { - "activation_energy_pred": 103.97514665205381, - "activation_energy_ref": 107.56128055395675, - "activation_energy_abs_error": 3.58613390190294, - "enthalpy_of_reaction_pred": 75.98270409443649, - "enthalpy_of_reaction_ref": 68.10130466992268, - "enthalpy_of_reaction_abs_error": 7.881399424513802 - }, - "002141": { - "activation_energy_pred": 114.93115896443487, - "activation_energy_ref": 117.0200351033709, - "activation_energy_abs_error": 2.0888761389360297, - "enthalpy_of_reaction_pred": 72.51461386607843, - "enthalpy_of_reaction_ref": 70.96533065859694, - "enthalpy_of_reaction_abs_error": 1.5492832074814942 - }, - "003093": { - "activation_energy_pred": 84.10118803815567, - "activation_energy_ref": 85.4825947038189, - "activation_energy_abs_error": 1.381406665663235, - "enthalpy_of_reaction_pred": 74.0121982828714, - "enthalpy_of_reaction_ref": 73.07359317492228, - "enthalpy_of_reaction_abs_error": 0.9386051079491153 - }, - "011764": { - "activation_energy_pred": 94.831999686372, - "activation_energy_ref": 108.28625320421997, - "activation_energy_abs_error": 13.454253517847974, - "enthalpy_of_reaction_pred": 9.908829223946668, - "enthalpy_of_reaction_ref": -1.0081737524305936, - "enthalpy_of_reaction_abs_error": 10.917002976377262 - }, - "007601": { - "activation_energy_pred": 52.33663435550989, - "activation_energy_ref": 54.21516427921597, - "activation_energy_abs_error": 1.8785299237060826, - "enthalpy_of_reaction_pred": 30.94257125837612, - "enthalpy_of_reaction_ref": 27.671392447431572, - "enthalpy_of_reaction_abs_error": 3.271178810944548 - }, - "002373": { - "activation_energy_pred": 95.55264181172242, - "activation_energy_ref": 93.83100246672984, - "activation_energy_abs_error": 1.7216393449925818, - "enthalpy_of_reaction_pred": 48.553263197274646, - "enthalpy_of_reaction_ref": 48.661253704776755, - "enthalpy_of_reaction_abs_error": 0.10799050750210881 - }, - "008649": { - "activation_energy_pred": 102.89418346399907, - "activation_energy_ref": 106.17871740655391, - "activation_energy_abs_error": 3.2845339425548445, - "enthalpy_of_reaction_pred": 46.436376953992294, - "enthalpy_of_reaction_ref": 50.587504092778545, - "enthalpy_of_reaction_abs_error": 4.151127138786251 - }, - "000424": { - "activation_energy_pred": 108.20891913867672, - "activation_energy_ref": 113.61556314866175, - "activation_energy_abs_error": 5.40664400998503, - "enthalpy_of_reaction_pred": 68.99022347165737, - "enthalpy_of_reaction_ref": 57.95839256749605, - "enthalpy_of_reaction_abs_error": 11.031830904161325 - }, - "004084": { - "activation_energy_pred": 69.69960556383012, - "activation_energy_ref": 66.70913836889667, - "activation_energy_abs_error": 2.9904671949334443, - "enthalpy_of_reaction_pred": 25.380114853120176, - "enthalpy_of_reaction_ref": 26.731246053415816, - "enthalpy_of_reaction_abs_error": 1.3511312002956402 - }, - "005156": { - "activation_energy_pred": 85.91405338479672, - "activation_energy_ref": 86.12956723908428, - "activation_energy_abs_error": 0.21551385428756475, - "enthalpy_of_reaction_pred": 8.062183777656173, - "enthalpy_of_reaction_ref": 8.5111645127472, - "enthalpy_of_reaction_abs_error": 0.4489807350910269 - }, - "007265": { - "activation_energy_pred": 57.246008834656095, - "activation_energy_ref": 57.67430052746204, - "activation_energy_abs_error": 0.42829169280594215, - "enthalpy_of_reaction_pred": 22.182265421783086, - "enthalpy_of_reaction_ref": 19.912828257336514, - "enthalpy_of_reaction_abs_error": 2.269437164446572 - }, - "011300": { - "activation_energy_pred": 78.25723080267198, - "activation_energy_ref": 78.01313120868872, - "activation_energy_abs_error": 0.24409959398326464, - "enthalpy_of_reaction_pred": 44.56721144128824, - "enthalpy_of_reaction_ref": 38.562331395369256, - "enthalpy_of_reaction_abs_error": 6.004880045918981 - }, - "002717": { - "activation_energy_pred": 84.56284939972102, - "activation_energy_ref": 86.13156654688646, - "activation_energy_abs_error": 1.5687171471654437, - "enthalpy_of_reaction_pred": 35.10878354572924, - "enthalpy_of_reaction_ref": 35.608442162774736, - "enthalpy_of_reaction_abs_error": 0.4996586170454975 - }, - "001192": { - "activation_energy_pred": 63.90068846117356, - "activation_energy_ref": 64.44567500674748, - "activation_energy_abs_error": 0.54498654557392, - "enthalpy_of_reaction_pred": 64.26100952387787, - "enthalpy_of_reaction_ref": 62.573724768531974, - "enthalpy_of_reaction_abs_error": 1.6872847553458996 - }, - "000040": { - "activation_energy_pred": 74.8116606407275, - "activation_energy_ref": 76.53561571566388, - "activation_energy_abs_error": 1.7239550749363843, - "enthalpy_of_reaction_pred": 36.07714640168706, - "enthalpy_of_reaction_ref": 37.302530431887135, - "enthalpy_of_reaction_abs_error": 1.2253840302000754 - }, - "005532": { - "activation_energy_pred": 88.03093962810817, - "activation_energy_ref": 91.75193514133571, - "activation_energy_abs_error": 3.7209955132275354, - "enthalpy_of_reaction_pred": 72.2331130358798, - "enthalpy_of_reaction_ref": 67.48057520747534, - "enthalpy_of_reaction_abs_error": 4.752537828404456 - }, - "000272": { - "activation_energy_pred": 55.02778229248361, - "activation_energy_ref": 55.48224748985376, - "activation_energy_abs_error": 0.4544651973701548, - "enthalpy_of_reaction_pred": 27.21550026620389, - "enthalpy_of_reaction_ref": 27.490624607598875, - "enthalpy_of_reaction_abs_error": 0.2751243413949851 - }, - "005700": { - "activation_energy_pred": 54.89266189394402, - "activation_energy_ref": 57.77328054246027, - "activation_energy_abs_error": 2.880618648516247, - "enthalpy_of_reaction_pred": 15.640186127304332, - "enthalpy_of_reaction_ref": 17.273385516687995, - "enthalpy_of_reaction_abs_error": 1.6331993893836625 - }, - "007057": { - "activation_energy_pred": 95.19232074904721, - "activation_energy_ref": 93.34279697621241, - "activation_energy_abs_error": 1.8495237728348002, - "enthalpy_of_reaction_pred": 15.133484632911859, - "enthalpy_of_reaction_ref": 13.34447655430995, - "enthalpy_of_reaction_abs_error": 1.7890080786019098 - }, - "008823": { - "activation_energy_pred": 79.13551339297555, - "activation_energy_ref": 78.76585929223802, - "activation_energy_abs_error": 0.36965410073753446, - "enthalpy_of_reaction_pred": 9.593548294098582, - "enthalpy_of_reaction_ref": 23.20439438178437, - "enthalpy_of_reaction_abs_error": 13.610846087685786 - }, - "011132": { - "activation_energy_pred": 92.82771377512836, - "activation_energy_ref": 90.3200784282235, - "activation_energy_abs_error": 2.5076353469048627, - "enthalpy_of_reaction_pred": 48.91358425997896, - "enthalpy_of_reaction_ref": 48.763649630214786, - "enthalpy_of_reaction_abs_error": 0.14993462976417504 - }, - "006185": { - "activation_energy_pred": 68.67494254180929, - "activation_energy_ref": 71.4695751023537, - "activation_energy_abs_error": 2.7946325605444144, - "enthalpy_of_reaction_pred": 66.80577702910523, - "enthalpy_of_reaction_ref": 67.71676355251111, - "enthalpy_of_reaction_abs_error": 0.9109865234058816 - }, - "002525": { - "activation_energy_pred": 93.52583583409432, - "activation_energy_ref": 95.41260263865115, - "activation_energy_abs_error": 1.886766804556828, - "enthalpy_of_reaction_pred": 34.140420689742314, - "enthalpy_of_reaction_ref": 31.33948080879054, - "enthalpy_of_reaction_abs_error": 2.8009398809517734 - }, - "010226": { - "activation_energy_pred": 90.91350812959718, - "activation_energy_ref": 91.86385772700305, - "activation_energy_abs_error": 0.9503495974058751, - "enthalpy_of_reaction_pred": 47.87766120475135, - "enthalpy_of_reaction_ref": 42.3032226501964, - "enthalpy_of_reaction_abs_error": 5.574438554554945 - }, - "007291": { - "activation_energy_pred": 79.36071405716939, - "activation_energy_ref": 78.99543055010145, - "activation_energy_abs_error": 0.365283507067943, - "enthalpy_of_reaction_pred": 52.17899389061495, - "enthalpy_of_reaction_ref": 51.609537458163686, - "enthalpy_of_reaction_abs_error": 0.5694564324512612 - }, - "006343": { - "activation_energy_pred": 147.30375444039237, - "activation_energy_ref": 151.07246322731953, - "activation_energy_abs_error": 3.7687087869271636, - "enthalpy_of_reaction_pred": 95.21484081546078, - "enthalpy_of_reaction_ref": 66.98256350128213, - "enthalpy_of_reaction_abs_error": 28.232277314178646 - }, - "003631": { - "activation_energy_pred": 83.50440627807984, - "activation_energy_ref": 86.59290390246315, - "activation_energy_abs_error": 3.088497624383308, - "enthalpy_of_reaction_pred": 37.788671449467074, - "enthalpy_of_reaction_ref": 38.36724090328789, - "enthalpy_of_reaction_abs_error": 0.578569453820819 - }, - "001166": { - "activation_energy_pred": 100.43949622445507, - "activation_energy_ref": 100.91081083068275, - "activation_energy_abs_error": 0.4713146062276792, - "enthalpy_of_reaction_pred": 78.1896706034313, - "enthalpy_of_reaction_ref": 77.5597742673126, - "enthalpy_of_reaction_abs_error": 0.6298963361186907 - }, - "004414": { - "activation_energy_pred": 68.15698101421003, - "activation_energy_ref": 69.08694229886169, - "activation_energy_abs_error": 0.9299612846516538, - "enthalpy_of_reaction_pred": 4.39141295151785, - "enthalpy_of_reaction_ref": 4.946053778141504, - "enthalpy_of_reaction_abs_error": 0.554640826623654 - }, - "000888": { - "activation_energy_pred": 80.20521654785261, - "activation_energy_ref": 82.23212674609385, - "activation_energy_abs_error": 2.0269101982412394, - "enthalpy_of_reaction_pred": 29.411206741962815, - "enthalpy_of_reaction_ref": 29.992226174887037, - "enthalpy_of_reaction_abs_error": 0.5810194329242222 - }, - "001354": { - "activation_energy_pred": 108.18639907223405, - "activation_energy_ref": 107.40020452544559, - "activation_energy_abs_error": 0.7861945467884652, - "enthalpy_of_reaction_pred": 35.49162467481801, - "enthalpy_of_reaction_ref": 35.06952286447631, - "enthalpy_of_reaction_abs_error": 0.4221018103417009 - }, - "000286": { - "activation_energy_pred": 83.85346730754827, - "activation_energy_ref": 83.85056931569125, - "activation_energy_abs_error": 0.0028979918570257723, - "enthalpy_of_reaction_pred": 64.27226955708466, - "enthalpy_of_reaction_ref": 54.37385847012047, - "enthalpy_of_reaction_abs_error": 9.898411086964188 - }, - "004626": { - "activation_energy_pred": 53.32751727793948, - "activation_energy_ref": 54.52178359479876, - "activation_energy_abs_error": 1.1942663168592844, - "enthalpy_of_reaction_pred": 6.575859394069994, - "enthalpy_of_reaction_ref": 8.09845851213322, - "enthalpy_of_reaction_abs_error": 1.5225991180632263 - }, - "010014": { - "activation_energy_pred": 53.41759754359373, - "activation_energy_ref": 57.5154143187101, - "activation_energy_abs_error": 4.097816775116371, - "enthalpy_of_reaction_pred": 48.463182931620395, - "enthalpy_of_reaction_ref": 49.21216301439563, - "enthalpy_of_reaction_abs_error": 0.7489800827752333 - }, - "009905": { - "activation_energy_pred": 43.869089382351376, - "activation_energy_ref": 44.41334428882692, - "activation_energy_abs_error": 0.544254906475544, - "enthalpy_of_reaction_pred": 13.804800714249723, - "enthalpy_of_reaction_ref": 12.898398910823744, - "enthalpy_of_reaction_abs_error": 0.9064018034259789 - }, - "006171": { - "activation_energy_pred": 110.21320504986215, - "activation_energy_ref": 109.45101466102642, - "activation_energy_abs_error": 0.7621903888357338, - "enthalpy_of_reaction_pred": 35.58170494050137, - "enthalpy_of_reaction_ref": 33.852280344988685, - "enthalpy_of_reaction_abs_error": 1.7294245955126826 - }, - "010828": { - "activation_energy_pred": 74.40629944516695, - "activation_energy_ref": 75.33044371701544, - "activation_energy_abs_error": 0.9241442718484905, - "enthalpy_of_reaction_pred": 43.53128838606062, - "enthalpy_of_reaction_ref": 43.1482022786513, - "enthalpy_of_reaction_abs_error": 0.38308610740932636 - }, - "003403": { - "activation_energy_pred": 71.37735051198979, - "activation_energy_ref": 71.60447112284601, - "activation_energy_abs_error": 0.22712061085621826, - "enthalpy_of_reaction_pred": 18.072353300492978, - "enthalpy_of_reaction_ref": 20.799766744486988, - "enthalpy_of_reaction_abs_error": 2.72741344399401 - }, - "009139": { - "activation_energy_pred": 82.51352335567935, - "activation_energy_ref": 83.57316012581578, - "activation_energy_abs_error": 1.0596367701364215, - "enthalpy_of_reaction_pred": 42.135044268128695, - "enthalpy_of_reaction_ref": 44.50486196143902, - "enthalpy_of_reaction_abs_error": 2.369817693310324 - }, - "001730": { - "activation_energy_pred": 91.00358839528053, - "activation_energy_ref": 94.42399852149538, - "activation_energy_abs_error": 3.420410126214847, - "enthalpy_of_reaction_pred": 14.818203703063773, - "enthalpy_of_reaction_ref": 15.257381698844256, - "enthalpy_of_reaction_abs_error": 0.4391779957804829 - }, - "004242": { - "activation_energy_pred": 105.77675196551718, - "activation_energy_ref": 105.91306184517452, - "activation_energy_abs_error": 0.13630987965734676, - "enthalpy_of_reaction_pred": 36.82030859348015, - "enthalpy_of_reaction_ref": 36.09920092645916, - "enthalpy_of_reaction_abs_error": 0.7211076670209877 - }, - "005390": { - "activation_energy_pred": 57.640109996980755, - "activation_energy_ref": 57.5723685825069, - "activation_energy_abs_error": 0.06774141447385773, - "enthalpy_of_reaction_pred": 54.273360067483736, - "enthalpy_of_reaction_ref": 41.99776905894396, - "enthalpy_of_reaction_abs_error": 12.275591008539777 - }, - "002989": { - "activation_energy_pred": 58.93501381602255, - "activation_energy_ref": 61.119680262490874, - "activation_energy_abs_error": 2.184666446468327, - "enthalpy_of_reaction_pred": 0.7431621917930897, - "enthalpy_of_reaction_ref": 0.6442619453882799, - "enthalpy_of_reaction_abs_error": 0.09890024640480988 - }, - "006515": { - "activation_energy_pred": 112.69041235584882, - "activation_energy_ref": 116.20278072493966, - "activation_energy_abs_error": 3.5123683690908365, - "enthalpy_of_reaction_pred": 78.68511206461699, - "enthalpy_of_reaction_ref": 81.57345072040334, - "enthalpy_of_reaction_abs_error": 2.888338655786356 - }, - "010470": { - "activation_energy_pred": 80.53175751087838, - "activation_energy_ref": 86.13528497968218, - "activation_energy_abs_error": 5.603527468803804, - "enthalpy_of_reaction_pred": 8.60266537166899, - "enthalpy_of_reaction_ref": 3.5758010483987164, - "enthalpy_of_reaction_abs_error": 5.026864323270274 - }, - "003067": { - "activation_energy_pred": 55.928584949171636, - "activation_energy_ref": 53.916598168958444, - "activation_energy_abs_error": 2.011986780213192, - "enthalpy_of_reaction_pred": 49.780606817046646, - "enthalpy_of_reaction_ref": 47.43712546135066, - "enthalpy_of_reaction_abs_error": 2.3434813556959853 - }, - "006727": { - "activation_energy_pred": 122.32900078277453, - "activation_energy_ref": 123.75605883769458, - "activation_energy_abs_error": 1.427058054920053, - "enthalpy_of_reaction_pred": 73.34785632352578, - "enthalpy_of_reaction_ref": 70.90046243381221, - "enthalpy_of_reaction_abs_error": 2.4473938897135668 - }, - "011790": { - "activation_energy_pred": 44.02672984727542, - "activation_energy_ref": 41.20265603772714, - "activation_energy_abs_error": 2.824073809548281, - "enthalpy_of_reaction_pred": 33.82513975989423, - "enthalpy_of_reaction_ref": 22.61806360684568, - "enthalpy_of_reaction_abs_error": 11.207076153048547 - }, - "010642": { - "activation_energy_pred": 114.15421667305054, - "activation_energy_ref": 118.28534616451361, - "activation_energy_abs_error": 4.131129491463071, - "enthalpy_of_reaction_pred": 42.96828672563424, - "enthalpy_of_reaction_ref": 44.08932928170543, - "enthalpy_of_reaction_abs_error": 1.1210425560711883 - }, - "002387": { - "activation_energy_pred": 88.22236019265256, - "activation_energy_ref": 90.28680906942463, - "activation_energy_abs_error": 2.064448876772076, - "enthalpy_of_reaction_pred": 85.57625238853507, - "enthalpy_of_reaction_ref": 79.05763443250908, - "enthalpy_of_reaction_abs_error": 6.518617956025992 - }, - "003255": { - "activation_energy_pred": 94.51671875649481, - "activation_energy_ref": 97.58216222349438, - "activation_energy_abs_error": 3.065443466999568, - "enthalpy_of_reaction_pred": 18.714175193366827, - "enthalpy_of_reaction_ref": 18.36002719242242, - "enthalpy_of_reaction_abs_error": 0.3541480009444058 - }, - "001502": { - "activation_energy_pred": 105.52903123490978, - "activation_energy_ref": 108.37531976218452, - "activation_energy_abs_error": 2.846288527274737, - "enthalpy_of_reaction_pred": 10.179070020938525, - "enthalpy_of_reaction_ref": 8.208165863936301, - "enthalpy_of_reaction_abs_error": 1.9709041570022237 - }, - "004070": { - "activation_energy_pred": 121.608358657395, - "activation_energy_ref": 134.3580436768243, - "activation_energy_abs_error": 12.749685019429307, - "enthalpy_of_reaction_pred": 119.96439380888478, - "enthalpy_of_reaction_ref": 127.42516062679351, - "enthalpy_of_reaction_abs_error": 7.460766817908734 - }, - "007068": { - "activation_energy_pred": 91.6341502549767, - "activation_energy_ref": 92.66350670024985, - "activation_energy_abs_error": 1.0293564452731516, - "enthalpy_of_reaction_pred": 52.38167448833701, - "enthalpy_of_reaction_ref": 47.062783129513264, - "enthalpy_of_reaction_abs_error": 5.318891358823748 - }, - "007854": { - "activation_energy_pred": 80.4641973116668, - "activation_energy_ref": 84.15280604248983, - "activation_energy_abs_error": 3.6886087308230344, - "enthalpy_of_reaction_pred": 66.34411566753988, - "enthalpy_of_reaction_ref": 61.93103379305103, - "enthalpy_of_reaction_abs_error": 4.413081874488853 - }, - "008020": { - "activation_energy_pred": 74.65402017580345, - "activation_energy_ref": 75.8711295798712, - "activation_energy_abs_error": 1.2171094040677417, - "enthalpy_of_reaction_pred": -4.233772486593807, - "enthalpy_of_reaction_ref": -5.921619127388112, - "enthalpy_of_reaction_abs_error": 1.6878466407943051 - }, - "011931": { - "activation_energy_pred": 69.4631448664586, - "activation_energy_ref": 72.7342649291968, - "activation_energy_abs_error": 3.2711200627381913, - "enthalpy_of_reaction_pred": -7.262721419800073, - "enthalpy_of_reaction_ref": -6.0646639855985995, - "enthalpy_of_reaction_abs_error": 1.1980574342014734 - }, - "006986": { - "activation_energy_pred": 85.10333099376294, - "activation_energy_ref": 87.55603772474569, - "activation_energy_abs_error": 2.4527067309827544, - "enthalpy_of_reaction_pred": 58.61973288614536, - "enthalpy_of_reaction_ref": 37.1172425787081, - "enthalpy_of_reaction_abs_error": 21.502490307437256 - }, - "001991": { - "activation_energy_pred": 64.46369012162904, - "activation_energy_ref": 66.29162206905312, - "activation_energy_abs_error": 1.8279319474240765, - "enthalpy_of_reaction_pred": 28.116302922921022, - "enthalpy_of_reaction_ref": 26.808646332123317, - "enthalpy_of_reaction_abs_error": 1.3076565907977056 - }, - "000843": { - "activation_energy_pred": 69.87976609516772, - "activation_energy_ref": 73.66371479714871, - "activation_energy_abs_error": 3.7839487019809894, - "enthalpy_of_reaction_pred": 59.081394247710705, - "enthalpy_of_reaction_ref": 65.1507234161545, - "enthalpy_of_reaction_abs_error": 6.069329168443801 - }, - "006388": { - "activation_energy_pred": 65.24063241307158, - "activation_energy_ref": 69.73651203294867, - "activation_energy_abs_error": 4.495879619877087, - "enthalpy_of_reaction_pred": 43.95916964800563, - "enthalpy_of_reaction_ref": 49.23058317779214, - "enthalpy_of_reaction_abs_error": 5.271413529786514 - }, - "008212": { - "activation_energy_pred": 82.98644475045148, - "activation_energy_ref": 83.87487539229915, - "activation_energy_abs_error": 0.8884306418476626, - "enthalpy_of_reaction_pred": 48.23798226742656, - "enthalpy_of_reaction_ref": 43.81832307274453, - "enthalpy_of_reaction_abs_error": 4.419659194682026 - }, - "002728": { - "activation_energy_pred": 80.19395651464583, - "activation_energy_ref": 83.57824458385585, - "activation_energy_abs_error": 3.3842880692100152, - "enthalpy_of_reaction_pred": 3.569430527277291, - "enthalpy_of_reaction_ref": -0.6952927710080985, - "enthalpy_of_reaction_abs_error": 4.264723298285389 - }, - "004887": { - "activation_energy_pred": 90.30546633631457, - "activation_energy_ref": 92.03468606816023, - "activation_energy_abs_error": 1.7292197318456601, - "enthalpy_of_reaction_pred": 74.27117904668557, - "enthalpy_of_reaction_ref": 77.38800234018709, - "enthalpy_of_reaction_abs_error": 3.116823293501511 - }, - "005955": { - "activation_energy_pred": 110.73116657749051, - "activation_energy_ref": 110.82107700439519, - "activation_energy_abs_error": 0.08991042690468021, - "enthalpy_of_reaction_pred": 37.867491681914544, - "enthalpy_of_reaction_ref": 34.17021578949061, - "enthalpy_of_reaction_abs_error": 3.6972758924239315 - }, - "005169": { - "activation_energy_pred": 117.59978683496593, - "activation_energy_ref": 124.71233260116423, - "activation_energy_abs_error": 7.112545766198309, - "enthalpy_of_reaction_pred": 40.288398821867304, - "enthalpy_of_reaction_ref": 41.41396495082881, - "enthalpy_of_reaction_abs_error": 1.125566128961509 - }, - "010689": { - "activation_energy_pred": 90.14782587139052, - "activation_energy_ref": 82.13518030097475, - "activation_energy_abs_error": 8.01264557041577, - "enthalpy_of_reaction_pred": 64.40738995556603, - "enthalpy_of_reaction_ref": 64.76043525341083, - "enthalpy_of_reaction_abs_error": 0.3530452978448011 - }, - "008676": { - "activation_energy_pred": 87.33281756914221, - "activation_energy_ref": 85.82511690992396, - "activation_energy_abs_error": 1.5077006592182443, - "enthalpy_of_reaction_pred": 4.5265333500283305, - "enthalpy_of_reaction_ref": 2.6564487487776205, - "enthalpy_of_reaction_abs_error": 1.87008460125071 - }, - "011569": { - "activation_energy_pred": 127.19333512906451, - "activation_energy_ref": 133.78838413380436, - "activation_energy_abs_error": 6.595049004739849, - "enthalpy_of_reaction_pred": 25.244994454609696, - "enthalpy_of_reaction_ref": 25.698638275265694, - "enthalpy_of_reaction_abs_error": 0.45364382065599784 - }, - "002942": { - "activation_energy_pred": 147.7766758351645, - "activation_energy_ref": 150.91459759988356, - "activation_energy_abs_error": 3.137921764719067, - "enthalpy_of_reaction_pred": 64.63259061975987, - "enthalpy_of_reaction_ref": 56.378292645153124, - "enthalpy_of_reaction_abs_error": 8.254297974606743 - }, - "003890": { - "activation_energy_pred": 112.58907205695868, - "activation_energy_ref": 114.0438880478032, - "activation_energy_abs_error": 1.4548159908445086, - "enthalpy_of_reaction_pred": 37.788671449467074, - "enthalpy_of_reaction_ref": 36.8895219717233, - "enthalpy_of_reaction_abs_error": 0.8991494777437765 - }, - "009596": { - "activation_energy_pred": 69.87976609516772, - "activation_energy_ref": 74.80508207410458, - "activation_energy_abs_error": 4.925315978936851, - "enthalpy_of_reaction_pred": -7.319021585863084, - "enthalpy_of_reaction_ref": -7.08639376188512, - "enthalpy_of_reaction_abs_error": 0.232627823977964 - }, - "008444": { - "activation_energy_pred": 83.86472734078416, - "activation_energy_ref": 101.66093713449663, - "activation_energy_abs_error": 17.796209793712478, - "enthalpy_of_reaction_pred": -8.309904508263571, - "enthalpy_of_reaction_ref": -9.014682928100228, - "enthalpy_of_reaction_abs_error": 0.7047784198366571 - }, - "000629": { - "activation_energy_pred": 87.91833929601125, - "activation_energy_ref": 89.84695977097726, - "activation_energy_abs_error": 1.92862047496601, - "enthalpy_of_reaction_pred": 19.0407161564508, - "enthalpy_of_reaction_ref": 19.956218339590123, - "enthalpy_of_reaction_abs_error": 0.9155021831393242 - }, - "004289": { - "activation_energy_pred": 130.7515056231059, - "activation_energy_ref": 133.11896156944567, - "activation_energy_abs_error": 2.36745594633976, - "enthalpy_of_reaction_pred": 37.41709035355598, - "enthalpy_of_reaction_ref": 38.60642585696769, - "enthalpy_of_reaction_abs_error": 1.1893355034117121 - }, - "004873": { - "activation_energy_pred": 108.88452113122912, - "activation_energy_ref": 112.26562534715049, - "activation_energy_abs_error": 3.3811042159213684, - "enthalpy_of_reaction_pred": 60.015977004077286, - "enthalpy_of_reaction_ref": 59.6952338712872, - "enthalpy_of_reaction_abs_error": 0.32074313279008493 - }, - "006718": { - "activation_energy_pred": 77.55910874373512, - "activation_energy_ref": 79.35690743211308, - "activation_energy_abs_error": 1.7977986883779522, - "enthalpy_of_reaction_pred": 27.069119834486628, - "enthalpy_of_reaction_ref": 23.367969529383117, - "enthalpy_of_reaction_abs_error": 3.7011503051035106 - }, - "009750": { - "activation_energy_pred": 119.89683360961499, - "activation_energy_ref": 124.57565671289922, - "activation_energy_abs_error": 4.6788231032842305, - "enthalpy_of_reaction_pred": 83.99984773926553, - "enthalpy_of_reaction_ref": 92.66859335458139, - "enthalpy_of_reaction_abs_error": 8.668745615315856 - }, - "008682": { - "activation_energy_pred": 81.68028089820291, - "activation_energy_ref": 71.65164107098826, - "activation_energy_abs_error": 10.028639827214647, - "enthalpy_of_reaction_pred": 54.36344033313799, - "enthalpy_of_reaction_ref": 53.30936367367394, - "enthalpy_of_reaction_abs_error": 1.0540766594640445 - }, - "003864": { - "activation_energy_pred": 101.7681801431172, - "activation_energy_ref": 104.78083148234873, - "activation_energy_abs_error": 3.0126513392315246, - "enthalpy_of_reaction_pred": 1.351203985104803, - "enthalpy_of_reaction_ref": 2.7307783727301285, - "enthalpy_of_reaction_abs_error": 1.3795743876253255 - }, - "009562": { - "activation_energy_pred": 59.18273454660084, - "activation_energy_ref": 62.11041935507092, - "activation_energy_abs_error": 2.927684808470076, - "enthalpy_of_reaction_pred": 34.4557016195904, - "enthalpy_of_reaction_ref": 31.83639581670286, - "enthalpy_of_reaction_abs_error": 2.6193058028875384 - }, - "003058": { - "activation_energy_pred": 59.85833653915324, - "activation_energy_ref": 59.9208517568768, - "activation_energy_abs_error": 0.06251521772355773, - "enthalpy_of_reaction_pred": 33.97152019161149, - "enthalpy_of_reaction_ref": 34.27186240590527, - "enthalpy_of_reaction_abs_error": 0.30034221429377794 - }, - "010817": { - "activation_energy_pred": 129.55794210298336, - "activation_energy_ref": 137.34593563858652, - "activation_energy_abs_error": 7.787993535603164, - "enthalpy_of_reaction_pred": 1.3399439518689178, - "enthalpy_of_reaction_ref": 1.5668183710367884, - "enthalpy_of_reaction_abs_error": 0.22687441916787066 - }, - "009106": { - "activation_energy_pred": 78.84275252957013, - "activation_energy_ref": 82.72140144996229, - "activation_energy_abs_error": 3.878648920392152, - "enthalpy_of_reaction_pred": 3.9635316895728465, - "enthalpy_of_reaction_ref": 5.45858806106844, - "enthalpy_of_reaction_abs_error": 1.4950563714955933 - }, - "006972": { - "activation_energy_pred": 115.19013972827815, - "activation_energy_ref": 118.88390603184234, - "activation_energy_abs_error": 3.693766303564189, - "enthalpy_of_reaction_pred": 26.86643923673546, - "enthalpy_of_reaction_ref": 27.569110603188165, - "enthalpy_of_reaction_abs_error": 0.7026713664527051 - }, - "004619": { - "activation_energy_pred": 57.92161082717939, - "activation_energy_ref": 59.80329093601904, - "activation_energy_abs_error": 1.881680108839646, - "enthalpy_of_reaction_pred": 48.553263197274646, - "enthalpy_of_reaction_ref": 48.404429083893774, - "enthalpy_of_reaction_abs_error": 0.1488341133808717 - }, - "001159": { - "activation_energy_pred": 127.08073479698214, - "activation_energy_ref": 129.40558290174522, - "activation_energy_abs_error": 2.3248481047630776, - "enthalpy_of_reaction_pred": 89.70868457625329, - "enthalpy_of_reaction_ref": 93.26816677518946, - "enthalpy_of_reaction_abs_error": 3.5594821989361662 - }, - "001965": { - "activation_energy_pred": 57.651370030187536, - "activation_energy_ref": 57.53554388062912, - "activation_energy_abs_error": 0.11582614955841564, - "enthalpy_of_reaction_pred": 12.1608358657395, - "enthalpy_of_reaction_ref": 12.370702870044624, - "enthalpy_of_reaction_abs_error": 0.20986700430512428 - }, - "010219": { - "activation_energy_pred": 99.62877383339219, - "activation_energy_ref": 99.85528653286747, - "activation_energy_abs_error": 0.22651269947527908, - "enthalpy_of_reaction_pred": 15.223564898595214, - "enthalpy_of_reaction_ref": 14.084092451317701, - "enthalpy_of_reaction_abs_error": 1.1394724472775124 - }, - "009334": { - "activation_energy_pred": 83.39180594598292, - "activation_energy_ref": 95.35434008040465, - "activation_energy_abs_error": 11.96253413442173, - "enthalpy_of_reaction_pred": 46.6165374853299, - "enthalpy_of_reaction_ref": 49.01354598195758, - "enthalpy_of_reaction_abs_error": 2.3970084966276772 - }, - "000076": { - "activation_energy_pred": 93.57087596695055, - "activation_energy_ref": 97.09568570976262, - "activation_energy_abs_error": 3.5248097428120673, - "enthalpy_of_reaction_pred": 16.833749647485092, - "enthalpy_of_reaction_ref": 18.203487680730177, - "enthalpy_of_reaction_abs_error": 1.3697380332450848 - }, - "001998": { - "activation_energy_pred": 99.7413741654891, - "activation_energy_ref": 106.14558980206493, - "activation_energy_abs_error": 6.404215636575827, - "enthalpy_of_reaction_pred": 7.645562548917951, - "enthalpy_of_reaction_ref": 9.254924168461002, - "enthalpy_of_reaction_abs_error": 1.6093616195430513 - }, - "005504": { - "activation_energy_pred": 101.79070020953077, - "activation_energy_ref": 103.49796245570178, - "activation_energy_abs_error": 1.7072622461710125, - "enthalpy_of_reaction_pred": 31.043911557266256, - "enthalpy_of_reaction_ref": 33.036875236954074, - "enthalpy_of_reaction_abs_error": 1.9929636796878185 - }, - "006381": { - "activation_energy_pred": 64.49747022124939, - "activation_energy_ref": 66.90594842509017, - "activation_energy_abs_error": 2.4084782038407866, - "enthalpy_of_reaction_pred": -4.8418142798764165, - "enthalpy_of_reaction_ref": -5.070783392438898, - "enthalpy_of_reaction_abs_error": 0.22896911256248131 - }, - "011336": { - "activation_energy_pred": 102.16228130541276, - "activation_energy_ref": 102.90543031870038, - "activation_energy_abs_error": 0.7431490132876206, - "enthalpy_of_reaction_pred": 47.03315871406812, - "enthalpy_of_reaction_ref": 50.1592551851063, - "enthalpy_of_reaction_abs_error": 3.1260964710381813 - }, - "007253": { - "activation_energy_pred": 79.81111538549885, - "activation_energy_ref": 80.87203678293736, - "activation_energy_abs_error": 1.0609213974385057, - "enthalpy_of_reaction_pred": 70.57788815410458, - "enthalpy_of_reaction_ref": 64.52793842097162, - "enthalpy_of_reaction_abs_error": 6.049949733132962 - }, - "002721": { - "activation_energy_pred": 36.2347868666111, - "activation_energy_ref": 36.67901545498171, - "activation_energy_abs_error": 0.4442285883706063, - "enthalpy_of_reaction_pred": 14.908283968747128, - "enthalpy_of_reaction_ref": 14.386129190941574, - "enthalpy_of_reaction_abs_error": 0.5221547778055537 - }, - "011104": { - "activation_energy_pred": 62.7071249410219, - "activation_energy_ref": 60.17928920252598, - "activation_energy_abs_error": 2.5278357384959236, - "enthalpy_of_reaction_pred": 56.041185281268554, - "enthalpy_of_reaction_ref": 53.20604744288721, - "enthalpy_of_reaction_abs_error": 2.8351378383813426 - }, - "007061": { - "activation_energy_pred": 113.16333375062095, - "activation_energy_ref": 115.61726370430551, - "activation_energy_abs_error": 2.4539299536845647, - "enthalpy_of_reaction_pred": 75.59986296534771, - "enthalpy_of_reaction_ref": 78.35399107940611, - "enthalpy_of_reaction_abs_error": 2.7541281140584033 - }, - "008815": { - "activation_energy_pred": 75.64490309820394, - "activation_energy_ref": 73.67978035690612, - "activation_energy_abs_error": 1.9651227412978187, - "enthalpy_of_reaction_pred": 26.753838904638542, - "enthalpy_of_reaction_ref": 26.898790198320057, - "enthalpy_of_reaction_abs_error": 0.14495129368151538 - }, - "002513": { - "activation_energy_pred": 56.68300717420061, - "activation_energy_ref": 60.31832942093024, - "activation_energy_abs_error": 3.635322246729629, - "enthalpy_of_reaction_pred": 1.2386036529787816, - "enthalpy_of_reaction_ref": 17.431541555502918, - "enthalpy_of_reaction_abs_error": 16.192937902524136 - }, - "011938": { - "activation_energy_pred": 78.27975086911465, - "activation_energy_ref": 78.9440372750687, - "activation_energy_abs_error": 0.6642864059540443, - "enthalpy_of_reaction_pred": 68.57360224291915, - "enthalpy_of_reaction_ref": 63.22737808313104, - "enthalpy_of_reaction_abs_error": 5.3462241597881075 - }, - "008029": { - "activation_energy_pred": 84.83309019674198, - "activation_energy_ref": 86.77895141858608, - "activation_energy_abs_error": 1.9458612218440976, - "enthalpy_of_reaction_pred": 67.53767918769154, - "enthalpy_of_reaction_ref": 67.47926408922649, - "enthalpy_of_reaction_abs_error": 0.05841509846504778 - }, - "000244": { - "activation_energy_pred": 99.40357316919835, - "activation_energy_ref": 99.34791182092158, - "activation_energy_abs_error": 0.055661348276771605, - "enthalpy_of_reaction_pred": 34.421921519970056, - "enthalpy_of_reaction_ref": 34.85159724071855, - "enthalpy_of_reaction_abs_error": 0.4296757207484916 - }, - "001396": { - "activation_energy_pred": 72.01917240486364, - "activation_energy_ref": 77.21020211806172, - "activation_energy_abs_error": 5.191029713198077, - "enthalpy_of_reaction_pred": 43.68892885098467, - "enthalpy_of_reaction_ref": 34.16005860778387, - "enthalpy_of_reaction_abs_error": 9.5288702432008 - }, - "005736": { - "activation_energy_pred": 108.95208133046981, - "activation_energy_ref": 113.54015314162825, - "activation_energy_abs_error": 4.588071811158443, - "enthalpy_of_reaction_pred": 90.80090779752936, - "enthalpy_of_reaction_ref": 86.82224982167827, - "enthalpy_of_reaction_abs_error": 3.9786579758510925 - }, - "007405": { - "activation_energy_pred": 86.74729584230226, - "activation_energy_ref": 87.46408154856181, - "activation_energy_abs_error": 0.7167857062595431, - "enthalpy_of_reaction_pred": 25.19995432178257, - "enthalpy_of_reaction_ref": 24.625986232451396, - "enthalpy_of_reaction_abs_error": 0.5739680893311743 - }, - "003899": { - "activation_energy_pred": 87.53549816689338, - "activation_energy_ref": 89.87996419527917, - "activation_energy_abs_error": 2.3444660283857957, - "enthalpy_of_reaction_pred": 43.013326858432265, - "enthalpy_of_reaction_ref": 48.60158157200203, - "enthalpy_of_reaction_abs_error": 5.588254713569768 - }, - "011560": { - "activation_energy_pred": 91.56659005573601, - "activation_energy_ref": 95.35141375276726, - "activation_energy_abs_error": 3.7848236970312428, - "enthalpy_of_reaction_pred": 59.700696074200096, - "enthalpy_of_reaction_ref": 60.65888796164654, - "enthalpy_of_reaction_abs_error": 0.9581918874464463 - }, - "002177": { - "activation_energy_pred": 65.25189244624926, - "activation_energy_ref": 65.67438588896766, - "activation_energy_abs_error": 0.4224934427184053, - "enthalpy_of_reaction_pred": 45.772034994646674, - "enthalpy_of_reaction_ref": 44.422738921042765, - "enthalpy_of_reaction_abs_error": 1.3492960736039095 - }, - "000620": { - "activation_energy_pred": 58.732333218242275, - "activation_energy_ref": 60.806137697945815, - "activation_energy_abs_error": 2.07380447970354, - "enthalpy_of_reaction_pred": 8.33242457464803, - "enthalpy_of_reaction_ref": 10.285629651683848, - "enthalpy_of_reaction_abs_error": 1.9532050770358182 - }, - "005352": { - "activation_energy_pred": 58.98005394882057, - "activation_energy_ref": 61.967074484651675, - "activation_energy_abs_error": 2.987020535831107, - "enthalpy_of_reaction_pred": 20.729721137788147, - "enthalpy_of_reaction_ref": 21.572215002815938, - "enthalpy_of_reaction_abs_error": 0.8424938650277909 - }, - "004280": { - "activation_energy_pred": 64.93661151640117, - "activation_energy_ref": 67.13132955136825, - "activation_energy_abs_error": 2.1947180349670816, - "enthalpy_of_reaction_pred": 4.571573482855456, - "enthalpy_of_reaction_ref": 3.9707864331139717, - "enthalpy_of_reaction_abs_error": 0.6007870497414842 - }, - "000412": { - "activation_energy_pred": 113.39979444802157, - "activation_energy_ref": 114.76065212144749, - "activation_energy_abs_error": 1.360857673425926, - "enthalpy_of_reaction_pred": 69.80094586272025, - "enthalpy_of_reaction_ref": 50.0991941219836, - "enthalpy_of_reaction_abs_error": 19.701751740736654 - }, - "005160": { - "activation_energy_pred": 101.85826040877146, - "activation_energy_ref": 102.68020920729032, - "activation_energy_abs_error": 0.8219487985188607, - "enthalpy_of_reaction_pred": 35.87446580393589, - "enthalpy_of_reaction_ref": 35.65822957834462, - "enthalpy_of_reaction_abs_error": 0.21623622559127398 - }, - "010680": { - "activation_energy_pred": 99.42609323564102, - "activation_energy_ref": 101.68906085309573, - "activation_energy_abs_error": 2.2629676174547058, - "enthalpy_of_reaction_pred": 91.72423052066006, - "enthalpy_of_reaction_ref": 56.81827924269601, - "enthalpy_of_reaction_abs_error": 34.90595127796405 - }, - "007637": { - "activation_energy_pred": 59.44171531041502, - "activation_energy_ref": 60.58214995637536, - "activation_energy_abs_error": 1.1404346459603403, - "enthalpy_of_reaction_pred": -44.60099154090858, - "enthalpy_of_reaction_ref": -44.221981265669456, - "enthalpy_of_reaction_abs_error": 0.3790102752391249 - }, - "011752": { - "activation_energy_pred": 148.6999985582952, - "activation_energy_ref": 150.24609276815318, - "activation_energy_abs_error": 1.5460942098579835, - "enthalpy_of_reaction_pred": 99.49365343488171, - "enthalpy_of_reaction_ref": 103.10459428839386, - "enthalpy_of_reaction_abs_error": 3.6109408535121474 - }, - "003297": { - "activation_energy_pred": 78.03203013850725, - "activation_energy_ref": 78.62620342429727, - "activation_energy_abs_error": 0.5941732857900206, - "enthalpy_of_reaction_pred": 22.801567248272477, - "enthalpy_of_reaction_ref": 24.897367754834704, - "enthalpy_of_reaction_abs_error": 2.0958005065622274 - }, - "002345": { - "activation_energy_pred": 39.99563795843278, - "activation_energy_ref": 39.46747688096366, - "activation_energy_abs_error": 0.5281610774691217, - "enthalpy_of_reaction_pred": 45.15273316815728, - "enthalpy_of_reaction_ref": 36.50040693784831, - "enthalpy_of_reaction_abs_error": 8.652326230308972 - }, - "010446": { - "activation_energy_pred": 94.26899802588741, - "activation_energy_ref": 94.1881337830855, - "activation_energy_abs_error": 0.0808642428019084, - "enthalpy_of_reaction_pred": 76.14034455936053, - "enthalpy_of_reaction_ref": 69.94700010097586, - "enthalpy_of_reaction_abs_error": 6.193344458384672 - }, - "011594": { - "activation_energy_pred": 88.09849982734886, - "activation_energy_ref": 89.63631212734617, - "activation_energy_abs_error": 1.537812299997313, - "enthalpy_of_reaction_pred": 79.4733143892372, - "enthalpy_of_reaction_ref": 78.44117121852469, - "enthalpy_of_reaction_abs_error": 1.0321431707125157 - }, - "006523": { - "activation_energy_pred": 75.12694157057558, - "activation_energy_ref": 75.65820137868286, - "activation_energy_abs_error": 0.5312598081072792, - "enthalpy_of_reaction_pred": 40.5361195524747, - "enthalpy_of_reaction_ref": 40.0865138877416, - "enthalpy_of_reaction_abs_error": 0.4496056647330988 - }, - "003051": { - "activation_energy_pred": 103.19820436066948, - "activation_energy_ref": 100.46050502845901, - "activation_energy_abs_error": 2.737699332210468, - "enthalpy_of_reaction_pred": 71.07332961531938, - "enthalpy_of_reaction_ref": 68.79440711918869, - "enthalpy_of_reaction_abs_error": 2.27892249613069 - }, - "002183": { - "activation_energy_pred": 93.03039437293774, - "activation_energy_ref": 93.74521596339764, - "activation_energy_abs_error": 0.7148215904599056, - "enthalpy_of_reaction_pred": 17.94849293518928, - "enthalpy_of_reaction_ref": 16.859760340244975, - "enthalpy_of_reaction_abs_error": 1.0887325949443039 - }, - "001706": { - "activation_energy_pred": 81.11727923777653, - "activation_energy_ref": 83.0034707760351, - "activation_energy_abs_error": 1.886191538258572, - "enthalpy_of_reaction_pred": 64.23848945744976, - "enthalpy_of_reaction_ref": 65.5444354587089, - "enthalpy_of_reaction_abs_error": 1.3059460012591444 - }, - "004274": { - "activation_energy_pred": 82.37840295716887, - "activation_energy_ref": 81.52828516284353, - "activation_energy_abs_error": 0.8501177943253424, - "enthalpy_of_reaction_pred": 61.29962078988319, - "enthalpy_of_reaction_ref": 57.237814930675086, - "enthalpy_of_reaction_abs_error": 4.061805859208107 - }, - "001534": { - "activation_energy_pred": 65.96127453845111, - "activation_energy_ref": 66.8372936200467, - "activation_energy_abs_error": 0.8760190815955866, - "enthalpy_of_reaction_pred": -31.370452520321123, - "enthalpy_of_reaction_ref": -31.75949227446108, - "enthalpy_of_reaction_abs_error": 0.38903975413995795 - }, - "005194": { - "activation_energy_pred": 113.33223424876633, - "activation_energy_ref": 116.72226461228274, - "activation_energy_abs_error": 3.3900303635164164, - "enthalpy_of_reaction_pred": 63.83312826191832, - "enthalpy_of_reaction_ref": 66.66677238204284, - "enthalpy_of_reaction_abs_error": 2.833644120124518 - }, - "004046": { - "activation_energy_pred": 100.24807565988158, - "activation_energy_ref": 102.30297882598825, - "activation_energy_abs_error": 2.0549031661066692, - "enthalpy_of_reaction_pred": 59.700696074200096, - "enthalpy_of_reaction_ref": 61.540939844504464, - "enthalpy_of_reaction_abs_error": 1.8402437703043688 - }, - "010674": { - "activation_energy_pred": 82.69368388701696, - "activation_energy_ref": 71.38735730812186, - "activation_energy_abs_error": 11.306326578895096, - "enthalpy_of_reaction_pred": 8.7828259030357, - "enthalpy_of_reaction_ref": 5.900477706512902, - "enthalpy_of_reaction_abs_error": 2.8823481965227984 - }, - "006711": { - "activation_energy_pred": 63.43902709960821, - "activation_energy_ref": 64.88527681541746, - "activation_energy_abs_error": 1.4462497158092447, - "enthalpy_of_reaction_pred": 52.78703568389756, - "enthalpy_of_reaction_ref": 56.22594213555567, - "enthalpy_of_reaction_abs_error": 3.438906451658113 - }, - "003263": { - "activation_energy_pred": 98.75049124308862, - "activation_energy_ref": 102.60239452132373, - "activation_energy_abs_error": 3.8519032782351132, - "enthalpy_of_reaction_pred": 13.29809921985725, - "enthalpy_of_reaction_ref": 15.115514111152152, - "enthalpy_of_reaction_abs_error": 1.8174148912949022 - }, - "009759": { - "activation_energy_pred": 112.84805282077286, - "activation_energy_ref": 114.47404596477281, - "activation_energy_abs_error": 1.625993143999949, - "enthalpy_of_reaction_pred": 57.809010495082475, - "enthalpy_of_reaction_ref": 54.611955949891126, - "enthalpy_of_reaction_abs_error": 3.1970545451913495 - }, - "000082": { - "activation_energy_pred": 105.945652463648, - "activation_energy_ref": 108.58889090959565, - "activation_energy_abs_error": 2.6432384459476452, - "enthalpy_of_reaction_pred": 58.203111657407135, - "enthalpy_of_reaction_ref": 59.98597631926532, - "enthalpy_of_reaction_abs_error": 1.7828646618581843 - }, - "001150": { - "activation_energy_pred": 118.06144819653127, - "activation_energy_ref": 121.24327147516306, - "activation_energy_abs_error": 3.181823278631782, - "enthalpy_of_reaction_pred": 65.533393276477, - "enthalpy_of_reaction_ref": 66.37280635529896, - "enthalpy_of_reaction_abs_error": 0.8394130788219627 - }, - "004422": { - "activation_energy_pred": 65.64599360857392, - "activation_energy_ref": 65.80785300763091, - "activation_energy_abs_error": 0.16185939905699342, - "enthalpy_of_reaction_pred": 57.31356903392589, - "enthalpy_of_reaction_ref": 50.72659225287498, - "enthalpy_of_reaction_abs_error": 6.5869767810509074 - }, - "006375": { - "activation_energy_pred": 96.7912454647012, - "activation_energy_ref": 100.22239581428585, - "activation_energy_abs_error": 3.431150349584641, - "enthalpy_of_reaction_pred": 82.80628421911388, - "enthalpy_of_reaction_ref": 81.26795063065947, - "enthalpy_of_reaction_abs_error": 1.5383335884544067 - }, - "010210": { - "activation_energy_pred": 50.53502904207562, - "activation_energy_ref": 48.7577615834889, - "activation_energy_abs_error": 1.7772674585867207, - "enthalpy_of_reaction_pred": 3.51313036121428, - "enthalpy_of_reaction_ref": 3.784102936129784, - "enthalpy_of_reaction_abs_error": 0.2709725749155041 - }, - "003607": { - "activation_energy_pred": 46.19991625662078, - "activation_energy_ref": 46.74474270263454, - "activation_energy_abs_error": 0.544826446013758, - "enthalpy_of_reaction_pred": 18.3651141639275, - "enthalpy_of_reaction_ref": 16.498929039866198, - "enthalpy_of_reaction_abs_error": 1.8661851240613032 - }, - "009933": { - "activation_energy_pred": 119.87431354320142, - "activation_energy_ref": 120.44528295469354, - "activation_energy_abs_error": 0.5709694114921149, - "enthalpy_of_reaction_pred": 37.18062965615536, - "enthalpy_of_reaction_ref": 38.85720825206954, - "enthalpy_of_reaction_abs_error": 1.6765785959141795 - }, - "006147": { - "activation_energy_pred": 48.91358425997896, - "activation_energy_ref": 52.36230984388385, - "activation_energy_abs_error": 3.4487255839048885, - "enthalpy_of_reaction_pred": -18.601574861299014, - "enthalpy_of_reaction_ref": -15.758900367072783, - "enthalpy_of_reaction_abs_error": 2.8426744942262303 - }, - "007095": { - "activation_energy_pred": 83.32424574671313, - "activation_energy_ref": 86.09903488817508, - "activation_energy_abs_error": 2.7747891414619517, - "enthalpy_of_reaction_pred": -2.882568501518108, - "enthalpy_of_reaction_ref": -1.0336078399559483, - "enthalpy_of_reaction_abs_error": 1.8489606615621597 - }, - "010022": { - "activation_energy_pred": 52.2690741562692, - "activation_energy_ref": 53.07938365614973, - "activation_energy_abs_error": 0.8103094998805318, - "enthalpy_of_reaction_pred": 43.98168971441919, - "enthalpy_of_reaction_ref": 36.447823967726436, - "enthalpy_of_reaction_abs_error": 7.533865746692754 - }, - "003435": { - "activation_energy_pred": 78.68511206461699, - "activation_energy_ref": 81.01728972137789, - "activation_energy_abs_error": 2.332177656760905, - "enthalpy_of_reaction_pred": 21.574223628471373, - "enthalpy_of_reaction_ref": 21.882861548569053, - "enthalpy_of_reaction_abs_error": 0.30863792009768076 - }, - "001362": { - "activation_energy_pred": 65.62347354216035, - "activation_energy_ref": 66.53403668833198, - "activation_energy_abs_error": 0.9105631461716257, - "enthalpy_of_reaction_pred": -19.05197618965758, - "enthalpy_of_reaction_ref": -20.236031392705627, - "enthalpy_of_reaction_abs_error": 1.1840552030480467 - }, - "004610": { - "activation_energy_pred": 94.4604185904609, - "activation_energy_ref": 96.58856469986495, - "activation_energy_abs_error": 2.1281461094040424, - "enthalpy_of_reaction_pred": 91.74675058710272, - "enthalpy_of_reaction_ref": 90.48912024995661, - "enthalpy_of_reaction_abs_error": 1.2576303371461108 - }, - "007608": { - "activation_energy_pred": 66.79451699589845, - "activation_energy_ref": 71.16128548214328, - "activation_energy_abs_error": 4.366768486244837, - "enthalpy_of_reaction_pred": 4.233772486593807, - "enthalpy_of_reaction_ref": 7.518192929797806, - "enthalpy_of_reaction_abs_error": 3.2844204432039987 - }, - "008640": { - "activation_energy_pred": 65.2856725458696, - "activation_energy_ref": 65.24089922255371, - "activation_energy_abs_error": 0.04477332331589423, - "enthalpy_of_reaction_pred": 54.88140186073724, - "enthalpy_of_reaction_ref": 50.3157254824182, - "enthalpy_of_reaction_abs_error": 4.56567637831904 - }, - "009792": { - "activation_energy_pred": 119.89683360961499, - "activation_energy_ref": 122.40710220995243, - "activation_energy_abs_error": 2.51026860033744, - "enthalpy_of_reaction_pred": 74.7441004414577, - "enthalpy_of_reaction_ref": 74.21942204408697, - "enthalpy_of_reaction_abs_error": 0.5246783973707352 - }, - "005963": { - "activation_energy_pred": 95.40626138000516, - "activation_energy_ref": 98.2678689090535, - "activation_energy_abs_error": 2.8616075290483423, - "enthalpy_of_reaction_pred": 79.73229515305138, - "enthalpy_of_reaction_ref": 79.26496324132313, - "enthalpy_of_reaction_abs_error": 0.4673319117282517 - }, - "002974": { - "activation_energy_pred": 105.28131050430238, - "activation_energy_ref": 107.31684202837641, - "activation_energy_abs_error": 2.035531524074031, - "enthalpy_of_reaction_pred": 1.7790852470207028, - "enthalpy_of_reaction_ref": 1.6774007220519707, - "enthalpy_of_reaction_abs_error": 0.10168452496873215 - }, - "008472": { - "activation_energy_pred": 43.39616798755014, - "activation_energy_ref": 43.36734439217253, - "activation_energy_abs_error": 0.028823595377616584, - "enthalpy_of_reaction_pred": 0.27024079699185677, - "enthalpy_of_reaction_ref": 0.13937693991465494, - "enthalpy_of_reaction_abs_error": 0.13086385707720183 - }, - "002148": { - "activation_energy_pred": 67.27869842387736, - "activation_energy_ref": 70.19678174398723, - "activation_energy_abs_error": 2.918083320109872, - "enthalpy_of_reaction_pred": 58.93501381599344, - "enthalpy_of_reaction_ref": 64.35656038159505, - "enthalpy_of_reaction_abs_error": 5.421546565601602 - }, - "005709": { - "activation_energy_pred": 118.63570989022264, - "activation_energy_ref": 132.3661003911693, - "activation_energy_abs_error": 13.730390500946669, - "enthalpy_of_reaction_pred": 123.56760443575331, - "enthalpy_of_reaction_ref": 123.13284638311598, - "enthalpy_of_reaction_abs_error": 0.4347580526373349 - }, - "011907": { - "activation_energy_pred": 90.12530580497696, - "activation_energy_ref": 93.3140230323479, - "activation_energy_abs_error": 3.188717227370944, - "enthalpy_of_reaction_pred": 23.420869074761868, - "enthalpy_of_reaction_ref": 24.139587216224754, - "enthalpy_of_reaction_abs_error": 0.7187181414628867 - }, - "007862": { - "activation_energy_pred": 96.31832406992908, - "activation_energy_ref": 91.29582644547918, - "activation_energy_abs_error": 5.022497624449898, - "enthalpy_of_reaction_pred": 28.195123155368492, - "enthalpy_of_reaction_ref": 29.191872132068966, - "enthalpy_of_reaction_abs_error": 0.9967489767004736 - }, - "008016": { - "activation_energy_pred": 64.81275115112658, - "activation_energy_ref": 67.12321623065509, - "activation_energy_abs_error": 2.3104650795285124, - "enthalpy_of_reaction_pred": 33.149537767341826, - "enthalpy_of_reaction_ref": 32.453315920283785, - "enthalpy_of_reaction_abs_error": 0.696221847058041 - }, - "011309": { - "activation_energy_pred": 66.50175613246392, - "activation_energy_ref": 63.46830632080673, - "activation_energy_abs_error": 3.033449811657192, - "enthalpy_of_reaction_pred": 47.922701337578474, - "enthalpy_of_reaction_ref": 37.43143587061786, - "enthalpy_of_reaction_abs_error": 10.491265466960613 - }, - "008224": { - "activation_energy_pred": 98.77301130950218, - "activation_energy_ref": 99.24837068695342, - "activation_energy_abs_error": 0.475359377451241, - "enthalpy_of_reaction_pred": 32.789216704666615, - "enthalpy_of_reaction_ref": 31.628034127264982, - "enthalpy_of_reaction_abs_error": 1.1611825774016324 - }, - "000049": { - "activation_energy_pred": 48.936104326392524, - "activation_energy_ref": 49.882523140578996, - "activation_energy_abs_error": 0.9464188141864724, - "enthalpy_of_reaction_pred": 15.223564898595214, - "enthalpy_of_reaction_ref": 16.48629859238281, - "enthalpy_of_reaction_abs_error": 1.2627336937875953 - }, - "000875": { - "activation_energy_pred": 74.51889977729297, - "activation_energy_ref": 78.15524867066415, - "activation_energy_abs_error": 3.636348893371178, - "enthalpy_of_reaction_pred": -15.49380569558707, - "enthalpy_of_reaction_ref": -13.97239344730042, - "enthalpy_of_reaction_abs_error": 1.5214122482866514 - }, - "006178": { - "activation_energy_pred": 88.7178016538528, - "activation_energy_ref": 90.249144634392, - "activation_energy_abs_error": 1.5313429805391934, - "enthalpy_of_reaction_pred": 87.8620391299628, - "enthalpy_of_reaction_ref": 89.24664381843468, - "enthalpy_of_reaction_abs_error": 1.3846046884718817 - }, - "009130": { - "activation_energy_pred": 83.5269263444934, - "activation_energy_ref": 85.29078213285538, - "activation_energy_abs_error": 1.7638557883619796, - "enthalpy_of_reaction_pred": -10.854672013490926, - "enthalpy_of_reaction_ref": -9.19631409549038, - "enthalpy_of_reaction_abs_error": 1.6583579180005472 - }, - "006944": { - "activation_energy_pred": 112.44269162524142, - "activation_energy_ref": 124.93104706707527, - "activation_energy_abs_error": 12.488355441833846, - "enthalpy_of_reaction_pred": 23.3983490083192, - "enthalpy_of_reaction_ref": 25.289263596816454, - "enthalpy_of_reaction_abs_error": 1.8909145884972531 - }, - "007896": { - "activation_energy_pred": 89.02182255050866, - "activation_energy_ref": 93.24788090065704, - "activation_energy_abs_error": 4.226058350148378, - "enthalpy_of_reaction_pred": 74.69906030863058, - "enthalpy_of_reaction_ref": 77.25154124840628, - "enthalpy_of_reaction_abs_error": 2.5524809397757053 - }, - "010821": { - "activation_energy_pred": 69.86850606196094, - "activation_energy_ref": 72.78154387581162, - "activation_energy_abs_error": 2.9130378138506785, - "enthalpy_of_reaction_pred": 64.83527121754014, - "enthalpy_of_reaction_ref": 68.27306843941915, - "enthalpy_of_reaction_abs_error": 3.437797221879009 - }, - "007298": { - "activation_energy_pred": 78.88779266239726, - "activation_energy_ref": 78.58329200625303, - "activation_energy_abs_error": 0.30450065614422783, - "enthalpy_of_reaction_pred": 53.28247714508325, - "enthalpy_of_reaction_ref": 51.082258271897445, - "enthalpy_of_reaction_abs_error": 2.200218873185804 - }, - "009302": { - "activation_energy_pred": 131.65230827985215, - "activation_energy_ref": 131.5701579907327, - "activation_energy_abs_error": 0.0821502891194541, - "enthalpy_of_reaction_pred": 100.88989755281364, - "enthalpy_of_reaction_ref": 105.98904012475396, - "enthalpy_of_reaction_abs_error": 5.09914257194032 - }, - "003638": { - "activation_energy_pred": 84.10118803815567, - "activation_energy_ref": 88.49501362541923, - "activation_energy_abs_error": 4.393825587263564, - "enthalpy_of_reaction_pred": 14.998364234401379, - "enthalpy_of_reaction_ref": 15.776218184677418, - "enthalpy_of_reaction_abs_error": 0.7778539502760395 - }, - "000881": { - "activation_energy_pred": 90.91350812962628, - "activation_energy_ref": 92.68326521583367, - "activation_energy_abs_error": 1.7697570862073917, - "enthalpy_of_reaction_pred": -12.183355932153063, - "enthalpy_of_reaction_ref": -10.950750074029202, - "enthalpy_of_reaction_abs_error": 1.2326058581238613 - }, - "001953": { - "activation_energy_pred": 113.39979444802157, - "activation_energy_ref": 116.13374395493884, - "activation_energy_abs_error": 2.73394950691727, - "enthalpy_of_reaction_pred": 36.62888802893576, - "enthalpy_of_reaction_ref": 35.15793260827195, - "enthalpy_of_reaction_abs_error": 1.4709554206638131 - }, - "011799": { - "activation_energy_pred": 53.35003734435304, - "activation_energy_ref": 51.673342870140914, - "activation_energy_abs_error": 1.6766944742121268, - "enthalpy_of_reaction_pred": 20.042859112058068, - "enthalpy_of_reaction_ref": 17.050301828043303, - "enthalpy_of_reaction_abs_error": 2.992557284014765 - }, - "009766": { - "activation_energy_pred": 65.39827287799562, - "activation_energy_ref": 65.99800462380517, - "activation_energy_abs_error": 0.5997317458095495, - "enthalpy_of_reaction_pred": 36.4825075972185, - "enthalpy_of_reaction_ref": 28.584021610789932, - "enthalpy_of_reaction_abs_error": 7.898485986428568 - }, - "005997": { - "activation_energy_pred": 123.37618387120892, - "activation_energy_ref": 126.82152646707254, - "activation_energy_abs_error": 3.4453425958636217, - "enthalpy_of_reaction_pred": 64.5537703873124, - "enthalpy_of_reaction_ref": 59.280633545160526, - "enthalpy_of_reaction_abs_error": 5.273136842151871 - }, - "004845": { - "activation_energy_pred": 114.23303690546891, - "activation_energy_ref": 118.07691475879983, - "activation_energy_abs_error": 3.8438778533309232, - "enthalpy_of_reaction_pred": 28.150083022541367, - "enthalpy_of_reaction_ref": 28.509875470539555, - "enthalpy_of_reaction_abs_error": 0.35979244799818844 - }, - "004079": { - "activation_energy_pred": 81.68028089820291, - "activation_energy_ref": 82.81091410436784, - "activation_energy_abs_error": 1.13063320616493, - "enthalpy_of_reaction_pred": 37.000469124817755, - "enthalpy_of_reaction_ref": 35.630481926200446, - "enthalpy_of_reaction_abs_error": 1.3699871986173093 - }, - "001739": { - "activation_energy_pred": 82.51352335567935, - "activation_energy_ref": 85.47152148379246, - "activation_energy_abs_error": 2.957998128113104, - "enthalpy_of_reaction_pred": 21.517923462437466, - "enthalpy_of_reaction_ref": 21.40400218378636, - "enthalpy_of_reaction_abs_error": 0.11392127865110524 - }, - "005399": { - "activation_energy_pred": 45.76077496143989, - "activation_energy_ref": 47.37399625350372, - "activation_energy_abs_error": 1.6132212920638267, - "enthalpy_of_reaction_pred": -3.073989066062495, - "enthalpy_of_reaction_ref": -2.558971995371394, - "enthalpy_of_reaction_abs_error": 0.5150170706911013 - }, - "003852": { - "activation_energy_pred": 63.439027099637315, - "activation_energy_ref": 64.68128033273388, - "activation_energy_abs_error": 1.2422532330965623, - "enthalpy_of_reaction_pred": 27.789761959866155, - "enthalpy_of_reaction_ref": 29.58829212890123, - "enthalpy_of_reaction_abs_error": 1.7985301690350752 - }, - "010479": { - "activation_energy_pred": 89.20198308184627, - "activation_energy_ref": 90.92515912279487, - "activation_energy_abs_error": 1.7231760409486014, - "enthalpy_of_reaction_pred": 79.63095485419035, - "enthalpy_of_reaction_ref": 78.2035195841745, - "enthalpy_of_reaction_abs_error": 1.4274352700158488 - }, - "002980": { - "activation_energy_pred": 55.80472458389704, - "activation_energy_ref": 57.136845522443764, - "activation_energy_abs_error": 1.3321209385467228, - "enthalpy_of_reaction_pred": -22.475026285188505, - "enthalpy_of_reaction_ref": -21.817923733004136, - "enthalpy_of_reaction_abs_error": 0.6571025521843694 - }, - "008486": { - "activation_energy_pred": 54.138239668973256, - "activation_energy_ref": 55.16169451517635, - "activation_energy_abs_error": 1.0234548462030943, - "enthalpy_of_reaction_pred": 23.420869074761868, - "enthalpy_of_reaction_ref": 23.608137413917575, - "enthalpy_of_reaction_abs_error": 0.1872683391557075 - }, - "009554": { - "activation_energy_pred": 61.61490171976038, - "activation_energy_ref": 65.57859368465142, - "activation_energy_abs_error": 3.9636919648910407, - "enthalpy_of_reaction_pred": 44.27445057785371, - "enthalpy_of_reaction_ref": 43.90544303364004, - "enthalpy_of_reaction_abs_error": 0.3690075442136731 - }, - "006140": { - "activation_energy_pred": 85.5537323221215, - "activation_energy_ref": 88.74614366074093, - "activation_energy_abs_error": 3.192411338619422, - "enthalpy_of_reaction_pred": 72.31193326829816, - "enthalpy_of_reaction_ref": 71.49617642027442, - "enthalpy_of_reaction_abs_error": 0.8157568480237387 - }, - "009934": { - "activation_energy_pred": 89.22450314825983, - "activation_energy_ref": 91.13143779459642, - "activation_energy_abs_error": 1.9069346463365946, - "enthalpy_of_reaction_pred": 70.9382092168089, - "enthalpy_of_reaction_ref": 74.18961007401231, - "enthalpy_of_reaction_abs_error": 3.251400857203407 - }, - "010025": { - "activation_energy_pred": 90.59822719974909, - "activation_energy_ref": 105.62769301171647, - "activation_energy_abs_error": 15.029465811967384, - "enthalpy_of_reaction_pred": 19.952778846374713, - "enthalpy_of_reaction_ref": 20.675040016736602, - "enthalpy_of_reaction_abs_error": 0.7222611703618895 - }, - "007092": { - "activation_energy_pred": 73.50549678847892, - "activation_energy_ref": 73.56523666423163, - "activation_energy_abs_error": 0.05973987575271167, - "enthalpy_of_reaction_pred": 29.366166609106585, - "enthalpy_of_reaction_ref": 30.629422552126925, - "enthalpy_of_reaction_abs_error": 1.26325594302034 - }, - "009108": { - "activation_energy_pred": 62.08782311453251, - "activation_energy_ref": 60.2839766042307, - "activation_energy_abs_error": 1.8038465103018098, - "enthalpy_of_reaction_pred": -1.689004981337348, - "enthalpy_of_reaction_ref": -2.8877894577744883, - "enthalpy_of_reaction_abs_error": 1.1987844764371403 - }, - "003432": { - "activation_energy_pred": 120.54991553575383, - "activation_energy_ref": 126.56699809149723, - "activation_energy_abs_error": 6.0170825557434, - "enthalpy_of_reaction_pred": 37.540950718859676, - "enthalpy_of_reaction_ref": 41.474372461932944, - "enthalpy_of_reaction_abs_error": 3.933421743073268 - }, - "010819": { - "activation_energy_pred": 108.01749857413233, - "activation_energy_ref": 117.02700874136644, - "activation_energy_abs_error": 9.009510167234112, - "enthalpy_of_reaction_pred": 102.96174366326886, - "enthalpy_of_reaction_ref": 113.32193296498735, - "enthalpy_of_reaction_abs_error": 10.360189301718492 - }, - "001365": { - "activation_energy_pred": 46.14361609055777, - "activation_energy_ref": 48.047983509808546, - "activation_energy_abs_error": 1.9043674192507751, - "enthalpy_of_reaction_pred": -6.981220589601435, - "enthalpy_of_reaction_ref": -6.742576752847526, - "enthalpy_of_reaction_abs_error": 0.23864383675390854 - }, - "004617": { - "activation_energy_pred": 45.828335160709685, - "activation_energy_ref": 46.82063633122016, - "activation_energy_abs_error": 0.9923011705104727, - "enthalpy_of_reaction_pred": -6.49703916159342, - "enthalpy_of_reaction_ref": -6.997993179684272, - "enthalpy_of_reaction_abs_error": 0.5009540180908516 - }, - "000085": { - "activation_energy_pred": 78.78645236350712, - "activation_energy_ref": 78.46494836738566, - "activation_energy_abs_error": 0.3215039961214643, - "enthalpy_of_reaction_pred": 69.56448516531964, - "enthalpy_of_reaction_ref": 61.92935137744644, - "enthalpy_of_reaction_abs_error": 7.635133787873201 - }, - "001157": { - "activation_energy_pred": 119.28879181634693, - "activation_energy_ref": 121.92326161243545, - "activation_energy_abs_error": 2.634469796088524, - "enthalpy_of_reaction_pred": 38.62191390694352, - "enthalpy_of_reaction_ref": 40.44657266118156, - "enthalpy_of_reaction_abs_error": 1.824658754238044 - }, - "004425": { - "activation_energy_pred": 66.32159560112632, - "activation_energy_ref": 66.48583354582661, - "activation_energy_abs_error": 0.16423794470028952, - "enthalpy_of_reaction_pred": 15.448765562789049, - "enthalpy_of_reaction_ref": 16.336281915922882, - "enthalpy_of_reaction_abs_error": 0.887516353133833 - }, - "006372": { - "activation_energy_pred": 88.69528158742469, - "activation_energy_ref": 94.46757321702898, - "activation_energy_abs_error": 5.772291629604297, - "enthalpy_of_reaction_pred": 14.739383470616303, - "enthalpy_of_reaction_ref": 16.120836209564004, - "enthalpy_of_reaction_abs_error": 1.3814527389477007 - }, - "010217": { - "activation_energy_pred": 94.71939935427508, - "activation_energy_ref": 96.67718296506791, - "activation_energy_abs_error": 1.9577836107928306, - "enthalpy_of_reaction_pred": 39.184915567399, - "enthalpy_of_reaction_ref": 38.28932889056159, - "enthalpy_of_reaction_abs_error": 0.8955866768374108 - }, - "003600": { - "activation_energy_pred": 100.99123785167467, - "activation_energy_ref": 116.38538390444592, - "activation_energy_abs_error": 15.394146052771248, - "enthalpy_of_reaction_pred": 24.65947272774065, - "enthalpy_of_reaction_ref": 26.15339475098881, - "enthalpy_of_reaction_abs_error": 1.4939220232481603 - }, - "001533": { - "activation_energy_pred": 63.97950869365013, - "activation_energy_ref": 64.3889479013742, - "activation_energy_abs_error": 0.4094392077240627, - "enthalpy_of_reaction_pred": 55.748424417863134, - "enthalpy_of_reaction_ref": 57.419654431170784, - "enthalpy_of_reaction_abs_error": 1.6712300133076496 - }, - "005193": { - "activation_energy_pred": 104.67326871101977, - "activation_energy_ref": 107.48241227958351, - "activation_energy_abs_error": 2.8091435685637407, - "enthalpy_of_reaction_pred": 10.314190419449005, - "enthalpy_of_reaction_ref": 8.789984218339669, - "enthalpy_of_reaction_abs_error": 1.5242062011093367 - }, - "004041": { - "activation_energy_pred": 63.56288746491191, - "activation_energy_ref": 64.92054247009219, - "activation_energy_abs_error": 1.357655005180277, - "enthalpy_of_reaction_pred": 45.71573482861277, - "enthalpy_of_reaction_ref": 48.142040524980985, - "enthalpy_of_reaction_abs_error": 2.4263056963682175 - }, - "010673": { - "activation_energy_pred": 86.02665371692274, - "activation_energy_ref": 86.75852228369331, - "activation_energy_abs_error": 0.7318685667705722, - "enthalpy_of_reaction_pred": 14.300242175464518, - "enthalpy_of_reaction_ref": 16.390088592394022, - "enthalpy_of_reaction_abs_error": 2.089846416929504 - }, - "006716": { - "activation_energy_pred": 40.64871988457162, - "activation_energy_ref": 43.4606624521839, - "activation_energy_abs_error": 2.8119425676122773, - "enthalpy_of_reaction_pred": -24.18655133296852, - "enthalpy_of_reaction_ref": -24.85072353409487, - "enthalpy_of_reaction_abs_error": 0.6641722011263482 - }, - "003264": { - "activation_energy_pred": 83.51566631128662, - "activation_energy_ref": 85.67914785764879, - "activation_energy_abs_error": 2.1634815463621635, - "enthalpy_of_reaction_pred": 21.247682665416505, - "enthalpy_of_reaction_ref": 24.186002772534266, - "enthalpy_of_reaction_abs_error": 2.938320107117761 - }, - "010441": { - "activation_energy_pred": 83.3467658131558, - "activation_energy_ref": 86.44848843818181, - "activation_energy_abs_error": 3.1017226250260137, - "enthalpy_of_reaction_pred": -1.3737240515183657, - "enthalpy_of_reaction_ref": -3.5410336361965165, - "enthalpy_of_reaction_abs_error": 2.1673095846781507 - }, - "006524": { - "activation_energy_pred": 69.92480622799485, - "activation_energy_ref": 70.6660160550382, - "activation_energy_abs_error": 0.7412098270433489, - "enthalpy_of_reaction_pred": -20.87610156950541, - "enthalpy_of_reaction_ref": -23.261647842038656, - "enthalpy_of_reaction_abs_error": 2.3855462725332472 - }, - "011593": { - "activation_energy_pred": 91.94943118482479, - "activation_energy_ref": 93.75453937335988, - "activation_energy_abs_error": 1.8051081885350868, - "enthalpy_of_reaction_pred": 15.178524765738985, - "enthalpy_of_reaction_ref": 14.795910432789242, - "enthalpy_of_reaction_abs_error": 0.3826143329497427 - }, - "003056": { - "activation_energy_pred": 89.61860431058449, - "activation_energy_ref": 92.6520340704592, - "activation_energy_abs_error": 3.033429759874707, - "enthalpy_of_reaction_pred": -0.2139406309579499, - "enthalpy_of_reaction_ref": 1.7704567968321498, - "enthalpy_of_reaction_abs_error": 1.9843974277900998 - }, - "002184": { - "activation_energy_pred": 68.07816078173346, - "activation_energy_ref": 69.48739272620878, - "activation_energy_abs_error": 1.409231944475323, - "enthalpy_of_reaction_pred": 28.532924151659245, - "enthalpy_of_reaction_ref": 30.50679057641537, - "enthalpy_of_reaction_abs_error": 1.9738664247561246 - }, - "001701": { - "activation_energy_pred": 61.524821454047924, - "activation_energy_ref": 62.78081688081147, - "activation_energy_abs_error": 1.2559954267635476, - "enthalpy_of_reaction_pred": 17.216590776573867, - "enthalpy_of_reaction_ref": 4.659278821432963, - "enthalpy_of_reaction_abs_error": 12.557311955140904 - }, - "004273": { - "activation_energy_pred": 82.82880428552744, - "activation_energy_ref": 83.31305482276366, - "activation_energy_abs_error": 0.48425053723622113, - "enthalpy_of_reaction_pred": -1.9817658448009752, - "enthalpy_of_reaction_ref": -2.613931971398415, - "enthalpy_of_reaction_abs_error": 0.6321661265974399 - }, - "000415": { - "activation_energy_pred": 81.3199598355277, - "activation_energy_ref": 87.830254774075, - "activation_energy_abs_error": 6.510294938547304, - "enthalpy_of_reaction_pred": 18.624094927712576, - "enthalpy_of_reaction_ref": 19.349698640377028, - "enthalpy_of_reaction_abs_error": 0.7256037126644515 - }, - "004889": { - "activation_energy_pred": 80.55427757729194, - "activation_energy_ref": 82.05447210615966, - "activation_energy_abs_error": 1.5001945288677234, - "enthalpy_of_reaction_pred": -8.062183777656173, - "enthalpy_of_reaction_ref": -8.759556661592796, - "enthalpy_of_reaction_abs_error": 0.6973728839366231 - }, - "005167": { - "activation_energy_pred": 122.93704257608624, - "activation_energy_ref": 126.52562601692625, - "activation_energy_abs_error": 3.5885834408400115, - "enthalpy_of_reaction_pred": 77.72800924186595, - "enthalpy_of_reaction_ref": 77.0730506403197, - "enthalpy_of_reaction_abs_error": 0.654958601546241 - }, - "007630": { - "activation_energy_pred": 53.721618440235034, - "activation_energy_ref": 59.764422059379285, - "activation_energy_abs_error": 6.042803619144252, - "enthalpy_of_reaction_pred": 38.92593480358482, - "enthalpy_of_reaction_ref": 40.470216401532525, - "enthalpy_of_reaction_abs_error": 1.5442815979477018 - }, - "010687": { - "activation_energy_pred": 87.828259030357, - "activation_energy_ref": 87.01795150799444, - "activation_energy_abs_error": 0.8103075223625638, - "enthalpy_of_reaction_pred": 38.44175337560591, - "enthalpy_of_reaction_ref": 39.36497860873351, - "enthalpy_of_reaction_abs_error": 0.9232252331275959 - }, - "011755": { - "activation_energy_pred": 57.35860916675301, - "activation_energy_ref": 55.103421100997366, - "activation_energy_abs_error": 2.2551880657556467, - "enthalpy_of_reaction_pred": 58.23689175705658, - "enthalpy_of_reaction_ref": 49.76763475703774, - "enthalpy_of_reaction_abs_error": 8.469257000018843 - }, - "003290": { - "activation_energy_pred": 73.59557705413317, - "activation_energy_ref": 78.90704684791854, - "activation_energy_abs_error": 5.311469793785363, - "enthalpy_of_reaction_pred": 28.45410391918267, - "enthalpy_of_reaction_ref": 33.255547220411245, - "enthalpy_of_reaction_abs_error": 4.8014433012285735 - }, - "008678": { - "activation_energy_pred": 120.2571546723193, - "activation_energy_ref": 123.83516299288021, - "activation_energy_abs_error": 3.5780083205609117, - "enthalpy_of_reaction_pred": 86.76981590868672, - "enthalpy_of_reaction_ref": 87.38982766491245, - "enthalpy_of_reaction_abs_error": 0.6200117562257219 - }, - "002342": { - "activation_energy_pred": 86.74729584227316, - "activation_energy_ref": 89.19574018899584, - "activation_energy_abs_error": 2.448444346722681, - "enthalpy_of_reaction_pred": 18.804255459050182, - "enthalpy_of_reaction_ref": 18.379242410330335, - "enthalpy_of_reaction_abs_error": 0.4250130487198476 - }, - "007402": { - "activation_energy_pred": 95.48508161248174, - "activation_energy_ref": 115.54647455140366, - "activation_energy_abs_error": 20.061392938921927, - "enthalpy_of_reaction_pred": 90.14782587141963, - "enthalpy_of_reaction_ref": 88.32596006931271, - "enthalpy_of_reaction_abs_error": 1.8218658021069132 - }, - "011567": { - "activation_energy_pred": 86.34193464674172, - "activation_energy_ref": 88.81185362668475, - "activation_energy_abs_error": 2.4699189799430314, - "enthalpy_of_reaction_pred": 42.135044268128695, - "enthalpy_of_reaction_ref": 45.44163950823713, - "enthalpy_of_reaction_abs_error": 3.306595240108436 - }, - "002170": { - "activation_energy_pred": 90.80090779752936, - "activation_energy_ref": 94.74927701882552, - "activation_energy_abs_error": 3.9483692212961614, - "enthalpy_of_reaction_pred": 12.43107666276046, - "enthalpy_of_reaction_ref": 12.197191423998447, - "enthalpy_of_reaction_abs_error": 0.23388523876201361 - }, - "009598": { - "activation_energy_pred": 71.56877107650507, - "activation_energy_ref": 76.86745319276815, - "activation_energy_abs_error": 5.29868211626308, - "enthalpy_of_reaction_pred": 68.6636825085734, - "enthalpy_of_reaction_ref": 72.61646214069333, - "enthalpy_of_reaction_abs_error": 3.9527796321199276 - }, - "000627": { - "activation_energy_pred": 73.31407622390543, - "activation_energy_ref": 74.38199951444403, - "activation_energy_abs_error": 1.0679232905386016, - "enthalpy_of_reaction_pred": 17.77959243702935, - "enthalpy_of_reaction_ref": 19.016723614069633, - "enthalpy_of_reaction_abs_error": 1.2371311770402826 - }, - "005355": { - "activation_energy_pred": 53.50767780924798, - "activation_energy_ref": 54.3950346550555, - "activation_energy_abs_error": 0.887356845807517, - "enthalpy_of_reaction_pred": -7.161381120939041, - "enthalpy_of_reaction_ref": -6.343829950870713, - "enthalpy_of_reaction_abs_error": 0.8175511700683273 - }, - "004287": { - "activation_energy_pred": 76.99610708325054, - "activation_energy_ref": 78.32981031649979, - "activation_energy_abs_error": 1.3337032332492527, - "enthalpy_of_reaction_pred": 63.484067232435336, - "enthalpy_of_reaction_ref": 62.31360082849278, - "enthalpy_of_reaction_abs_error": 1.1704664039425552 - }, - "011103": { - "activation_energy_pred": 90.93602819603984, - "activation_energy_ref": 93.13387837214395, - "activation_energy_abs_error": 2.1978501761041116, - "enthalpy_of_reaction_pred": -15.156004699325422, - "enthalpy_of_reaction_ref": -13.697129272972234, - "enthalpy_of_reaction_abs_error": 1.4588754263531882 - }, - "008812": { - "activation_energy_pred": 64.83527121754014, - "activation_energy_ref": 65.83737400150858, - "activation_energy_abs_error": 1.0021027839684393, - "enthalpy_of_reaction_pred": 48.30554246669635, - "enthalpy_of_reaction_ref": 46.65230522668571, - "enthalpy_of_reaction_abs_error": 1.6532372400106397 - }, - "007066": { - "activation_energy_pred": 78.30227093549911, - "activation_energy_ref": 80.54892727200058, - "activation_energy_abs_error": 2.2466563365014736, - "enthalpy_of_reaction_pred": 50.28730831146822, - "enthalpy_of_reaction_ref": 48.682029162184335, - "enthalpy_of_reaction_abs_error": 1.6052791492838878 - }, - "006988": { - "activation_energy_pred": 115.55046079095337, - "activation_energy_ref": 117.1340108999575, - "activation_energy_abs_error": 1.5835501090041362, - "enthalpy_of_reaction_pred": 69.72212563024368, - "enthalpy_of_reaction_ref": 51.31734809887712, - "enthalpy_of_reaction_abs_error": 18.404777531366562 - }, - "002514": { - "activation_energy_pred": 24.749552993424004, - "activation_energy_ref": 25.81921346328454, - "activation_energy_abs_error": 1.069660469860537, - "enthalpy_of_reaction_pred": 0.33780099626164883, - "enthalpy_of_reaction_ref": 1.7077367251913529, - "enthalpy_of_reaction_abs_error": 1.369935728929704 - }, - "000243": { - "activation_energy_pred": 101.8920405084209, - "activation_energy_ref": 103.1318275082449, - "activation_energy_abs_error": 1.2397869998239912, - "enthalpy_of_reaction_pred": 64.09210902574705, - "enthalpy_of_reaction_ref": 65.87817466602428, - "enthalpy_of_reaction_abs_error": 1.7860656402772292 - }, - "001391": { - "activation_energy_pred": 65.533393276477, - "activation_energy_ref": 66.51753400557209, - "activation_energy_abs_error": 0.9841407290950883, - "enthalpy_of_reaction_pred": 9.965129389980575, - "enthalpy_of_reaction_ref": 9.587531850702362, - "enthalpy_of_reaction_abs_error": 0.37759753927821293 - }, - "005731": { - "activation_energy_pred": 54.948962060007034, - "activation_energy_ref": 56.910922792740166, - "activation_energy_abs_error": 1.9619607327331323, - "enthalpy_of_reaction_pred": 28.555444218072807, - "enthalpy_of_reaction_ref": 29.821166910231113, - "enthalpy_of_reaction_abs_error": 1.265722692158306 - }, - "000071": { - "activation_energy_pred": 114.41319743683562, - "activation_energy_ref": 117.96325597996474, - "activation_energy_abs_error": 3.5500585431291256, - "enthalpy_of_reaction_pred": 64.59881052013952, - "enthalpy_of_reaction_ref": 65.67768847118714, - "enthalpy_of_reaction_abs_error": 1.078877951047616 - }, - "005503": { - "activation_energy_pred": 102.47756223526085, - "activation_energy_ref": 101.89378894906258, - "activation_energy_abs_error": 0.5837732861982659, - "enthalpy_of_reaction_pred": 12.273436197836418, - "enthalpy_of_reaction_ref": 12.267929685884155, - "enthalpy_of_reaction_abs_error": 0.005506511952262372 - }, - "011331": { - "activation_energy_pred": 147.2812343739497, - "activation_energy_ref": 150.19031088025076, - "activation_energy_abs_error": 2.909076506301062, - "enthalpy_of_reaction_pred": 53.83421877233195, - "enthalpy_of_reaction_ref": 48.69897198010585, - "enthalpy_of_reaction_abs_error": 5.1352467922260985 - }, - "006386": { - "activation_energy_pred": 48.373102665966144, - "activation_energy_ref": 56.173692812153604, - "activation_energy_abs_error": 7.80059014618746, - "enthalpy_of_reaction_pred": -36.36990726512158, - "enthalpy_of_reaction_ref": -34.3261295487755, - "enthalpy_of_reaction_abs_error": 2.043777716346085 - }, - "007254": { - "activation_energy_pred": 70.53284802127746, - "activation_energy_ref": 71.04322999558644, - "activation_energy_abs_error": 0.5103819743089844, - "enthalpy_of_reaction_pred": 2.409647106716875, - "enthalpy_of_reaction_ref": 1.3977678896626458, - "enthalpy_of_reaction_abs_error": 1.0118792170542292 - }, - "002726": { - "activation_energy_pred": 81.11727923777653, - "activation_energy_ref": 83.08427686235518, - "activation_energy_abs_error": 1.966997624578653, - "enthalpy_of_reaction_pred": 27.6996816941828, - "enthalpy_of_reaction_ref": 28.323669069097377, - "enthalpy_of_reaction_abs_error": 0.6239873749145772 - }, - "003855": { - "activation_energy_pred": 80.44167724525323, - "activation_energy_ref": 81.46339121024357, - "activation_energy_abs_error": 1.0217139649903402, - "enthalpy_of_reaction_pred": -3.8734514238894917, - "enthalpy_of_reaction_ref": -3.4211787035455927, - "enthalpy_of_reaction_abs_error": 0.452272720343899 - }, - "002987": { - "activation_energy_pred": 99.35853303637123, - "activation_energy_ref": 102.74136496064602, - "activation_energy_abs_error": 3.3828319242747966, - "enthalpy_of_reaction_pred": 42.02244393603178, - "enthalpy_of_reaction_ref": 42.15791398892179, - "enthalpy_of_reaction_abs_error": 0.1354700528900139 - }, - "003069": { - "activation_energy_pred": 122.37404091560165, - "activation_energy_ref": 123.65211183438078, - "activation_energy_abs_error": 1.2780709187791217, - "enthalpy_of_reaction_pred": 81.22987956984434, - "enthalpy_of_reaction_ref": 83.07184527258505, - "enthalpy_of_reaction_abs_error": 1.8419657027407084 - }, - "008481": { - "activation_energy_pred": 118.83839048800291, - "activation_energy_ref": 118.41059366241097, - "activation_energy_abs_error": 0.42779682559194043, - "enthalpy_of_reaction_pred": 80.86955850716913, - "enthalpy_of_reaction_ref": 74.96190860858769, - "enthalpy_of_reaction_abs_error": 5.90764989858144 - }, - "009553": { - "activation_energy_pred": 97.48936752369627, - "activation_energy_ref": 101.03060527140042, - "activation_energy_abs_error": 3.5412377477041446, - "enthalpy_of_reaction_pred": 24.36671186433523, - "enthalpy_of_reaction_ref": 23.776421204180224, - "enthalpy_of_reaction_abs_error": 0.5902906601550058 - }, - "006729": { - "activation_energy_pred": 110.50596591329668, - "activation_energy_ref": 114.06567919199006, - "activation_energy_abs_error": 3.55971327869338, - "enthalpy_of_reaction_pred": 90.71082753184601, - "enthalpy_of_reaction_ref": 93.90755736472784, - "enthalpy_of_reaction_abs_error": 3.1967298328818288 - }, - "002389": { - "activation_energy_pred": 52.37041445513023, - "activation_energy_ref": 53.834222932491684, - "activation_energy_abs_error": 1.4638084773614537, - "enthalpy_of_reaction_pred": 6.49703916159342, - "enthalpy_of_reaction_ref": 7.014545937767252, - "enthalpy_of_reaction_abs_error": 0.5175067761738319 - }, - "009761": { - "activation_energy_pred": 45.67069469578564, - "activation_energy_ref": 48.65087802420021, - "activation_energy_abs_error": 2.9801833284145687, - "enthalpy_of_reaction_pred": -5.900257401517592, - "enthalpy_of_reaction_ref": -0.24489861546317115, - "enthalpy_of_reaction_abs_error": 5.655358786054421 - }, - "005990": { - "activation_energy_pred": 74.92426097279531, - "activation_energy_ref": 77.50477237364976, - "activation_energy_abs_error": 2.580511400854448, - "enthalpy_of_reaction_pred": 30.34578949830029, - "enthalpy_of_reaction_ref": 31.6767826382129, - "enthalpy_of_reaction_abs_error": 1.3309931399126071 - }, - "004842": { - "activation_energy_pred": 90.26042620348744, - "activation_energy_ref": 92.39641131844837, - "activation_energy_abs_error": 2.1359851149609312, - "enthalpy_of_reaction_pred": 50.51250897566206, - "enthalpy_of_reaction_ref": 50.99247164683766, - "enthalpy_of_reaction_abs_error": 0.4799626711755991 - }, - "010228": { - "activation_energy_pred": 102.66898279983434, - "activation_energy_ref": 105.38230330726947, - "activation_energy_abs_error": 2.713320507435128, - "enthalpy_of_reaction_pred": 75.80254356309888, - "enthalpy_of_reaction_ref": 70.66687668423401, - "enthalpy_of_reaction_abs_error": 5.135666878864868 - }, - "009305": { - "activation_energy_pred": 61.457261254807236, - "activation_energy_ref": 62.38468535008724, - "activation_energy_abs_error": 0.9274240952800028, - "enthalpy_of_reaction_pred": 2.882568501518108, - "enthalpy_of_reaction_ref": 3.967601822630968, - "enthalpy_of_reaction_abs_error": 1.08503332111286 - }, - "001168": { - "activation_energy_pred": 58.912493749608984, - "activation_energy_ref": 60.401396047265735, - "activation_energy_abs_error": 1.4889022976567503, - "enthalpy_of_reaction_pred": 35.5028847080539, - "enthalpy_of_reaction_ref": 39.09648544964148, - "enthalpy_of_reaction_abs_error": 3.5936007415875793 - }, - "000886": { - "activation_energy_pred": 120.49361536971992, - "activation_energy_ref": 113.32215943312622, - "activation_energy_abs_error": 7.171455936593702, - "enthalpy_of_reaction_pred": 100.49579639048898, - "enthalpy_of_reaction_ref": 96.45952051877975, - "enthalpy_of_reaction_abs_error": 4.036275871709222 - }, - "001954": { - "activation_energy_pred": 115.33652015999542, - "activation_energy_ref": 117.77627786732046, - "activation_energy_abs_error": 2.439757707325043, - "enthalpy_of_reaction_pred": 93.91993699641898, - "enthalpy_of_reaction_ref": 94.26401266513858, - "enthalpy_of_reaction_abs_error": 0.34407566871959716 - }, - "000288": { - "activation_energy_pred": 113.65877521183575, - "activation_energy_ref": 117.09669448167551, - "activation_energy_abs_error": 3.4379192698397674, - "enthalpy_of_reaction_pred": 79.25937375827925, - "enthalpy_of_reaction_ref": 81.80503458931344, - "enthalpy_of_reaction_abs_error": 2.5456608310341835 - }, - "004628": { - "activation_energy_pred": 97.84968858637149, - "activation_energy_ref": 94.28283336781897, - "activation_energy_abs_error": 3.5668552185525186, - "enthalpy_of_reaction_pred": 15.133484632911859, - "enthalpy_of_reaction_ref": 14.125769621081417, - "enthalpy_of_reaction_abs_error": 1.0077150118304417 - }, - "006943": { - "activation_energy_pred": 90.62074726619176, - "activation_energy_ref": 90.57565568582504, - "activation_energy_abs_error": 0.04509158036671579, - "enthalpy_of_reaction_pred": 39.65783696217113, - "enthalpy_of_reaction_ref": 39.498985322832596, - "enthalpy_of_reaction_abs_error": 0.1588516393385362 - }, - "009137": { - "activation_energy_pred": 104.58318844536552, - "activation_energy_ref": 110.7522527090332, - "activation_energy_abs_error": 6.1690642636676785, - "enthalpy_of_reaction_pred": 67.60523938693223, - "enthalpy_of_reaction_ref": 58.47490017750533, - "enthalpy_of_reaction_abs_error": 9.130339209426893 - }, - "010826": { - "activation_energy_pred": 100.03413502892363, - "activation_energy_ref": 101.8748873603763, - "activation_energy_abs_error": 1.840752331452677, - "enthalpy_of_reaction_pred": 24.772073059837567, - "enthalpy_of_reaction_ref": 23.30321657814784, - "enthalpy_of_reaction_abs_error": 1.468856481689727 - }, - "007891": { - "activation_energy_pred": 56.45780651003588, - "activation_energy_ref": 56.20779079722706, - "activation_energy_abs_error": 0.2500157128088176, - "enthalpy_of_reaction_pred": 16.777449481451185, - "enthalpy_of_reaction_ref": 10.052308397309389, - "enthalpy_of_reaction_abs_error": 6.7251410841417965 - }, - "002719": { - "activation_energy_pred": 57.448689432407264, - "activation_energy_ref": 59.84802162949927, - "activation_energy_abs_error": 2.399332197092008, - "enthalpy_of_reaction_pred": 7.656822582124732, - "enthalpy_of_reaction_ref": 9.8474987251102, - "enthalpy_of_reaction_abs_error": 2.190676142985467 - }, - "008223": { - "activation_energy_pred": 132.01262934252736, - "activation_energy_ref": 152.78065502236132, - "activation_energy_abs_error": 20.768025679833954, - "enthalpy_of_reaction_pred": 22.925427613547072, - "enthalpy_of_reaction_ref": 22.88616689434275, - "enthalpy_of_reaction_abs_error": 0.039260719204321504 - }, - "000872": { - "activation_energy_pred": 52.84333584990236, - "activation_energy_ref": 56.167287132906495, - "activation_energy_abs_error": 3.323951283004135, - "enthalpy_of_reaction_pred": 15.201044832152547, - "enthalpy_of_reaction_ref": 16.132304007565835, - "enthalpy_of_reaction_abs_error": 0.9312591754132882 - }, - "007059": { - "activation_energy_pred": 91.25130912588793, - "activation_energy_ref": 92.827915807924, - "activation_energy_abs_error": 1.576606682036072, - "enthalpy_of_reaction_pred": 72.94249512802344, - "enthalpy_of_reaction_ref": 75.72722082943073, - "enthalpy_of_reaction_abs_error": 2.7847257014072966 - }, - "011900": { - "activation_energy_pred": 74.20361884741578, - "activation_energy_ref": 76.95284618495498, - "activation_energy_abs_error": 2.749227337539196, - "enthalpy_of_reaction_pred": 49.88194711593678, - "enthalpy_of_reaction_ref": 52.20775740360841, - "enthalpy_of_reaction_abs_error": 2.3258102876716293 - }, - "008011": { - "activation_energy_pred": 126.72041373429238, - "activation_energy_ref": 130.17613790126052, - "activation_energy_abs_error": 3.455724166968139, - "enthalpy_of_reaction_pred": 90.37302653558436, - "enthalpy_of_reaction_ref": 92.27940841621603, - "enthalpy_of_reaction_abs_error": 1.9063818806316704 - }, - "007865": { - "activation_energy_pred": 93.21055490424624, - "activation_energy_ref": 91.9693195381551, - "activation_energy_abs_error": 1.2412353660911322, - "enthalpy_of_reaction_pred": 6.14797813212499, - "enthalpy_of_reaction_ref": 6.512325337418588, - "enthalpy_of_reaction_abs_error": 0.36434720529359765 - }, - "000618": { - "activation_energy_pred": 81.20735950343078, - "activation_energy_ref": 83.71476020626142, - "activation_energy_abs_error": 2.507400702830637, - "enthalpy_of_reaction_pred": 50.00580748124048, - "enthalpy_of_reaction_ref": 50.98390582908178, - "enthalpy_of_reaction_abs_error": 0.9780983478412963 - }, - "002973": { - "activation_energy_pred": 72.06421253771987, - "activation_energy_ref": 73.87843052181415, - "activation_energy_abs_error": 1.8142179840942845, - "enthalpy_of_reaction_pred": 61.61490171973128, - "enthalpy_of_reaction_ref": 64.1061664148001, - "enthalpy_of_reaction_abs_error": 2.4912646950688213 - }, - "011558": { - "activation_energy_pred": 52.314114289096324, - "activation_energy_ref": 47.01384674219298, - "activation_energy_abs_error": 5.300267546903342, - "enthalpy_of_reaction_pred": 5.945297534344718, - "enthalpy_of_reaction_ref": 1.7761895349540282, - "enthalpy_of_reaction_abs_error": 4.16910799939069 - }, - "008475": { - "activation_energy_pred": 66.56931633170461, - "activation_energy_ref": 66.64212807785952, - "activation_energy_abs_error": 0.07281174615491182, - "enthalpy_of_reaction_pred": 0.11260033206781372, - "enthalpy_of_reaction_ref": -1.1391076154250186, - "enthalpy_of_reaction_abs_error": 1.2517079474928323 - }, - "008647": { - "activation_energy_pred": 77.31138801309862, - "activation_energy_ref": 80.09666897414718, - "activation_energy_abs_error": 2.7852809610485565, - "enthalpy_of_reaction_pred": 38.73451423901133, - "enthalpy_of_reaction_ref": 40.42399154530722, - "enthalpy_of_reaction_abs_error": 1.6894773062958848 - }, - "009795": { - "activation_energy_pred": 72.60469413173269, - "activation_energy_ref": 72.20910302261473, - "activation_energy_abs_error": 0.3955911091179587, - "enthalpy_of_reaction_pred": 26.933999435947044, - "enthalpy_of_reaction_ref": 24.675803266552975, - "enthalpy_of_reaction_abs_error": 2.2581961693940684 - }, - "005964": { - "activation_energy_pred": 101.13761828342103, - "activation_energy_ref": 105.73224606359145, - "activation_energy_abs_error": 4.594627780170413, - "enthalpy_of_reaction_pred": 49.80312688348931, - "enthalpy_of_reaction_ref": 51.054768526082626, - "enthalpy_of_reaction_abs_error": 1.251641642593313 - }, - "005158": { - "activation_energy_pred": 69.29424436829868, - "activation_energy_ref": 71.0874116809864, - "activation_energy_abs_error": 1.7931673126877286, - "enthalpy_of_reaction_pred": 11.01231247841497, - "enthalpy_of_reaction_ref": 12.266476311226143, - "enthalpy_of_reaction_abs_error": 1.254163832811173 - }, - "001558": { - "activation_energy_pred": 126.94561439848621, - "activation_energy_ref": 144.32324786379468, - "activation_energy_abs_error": 17.377633465308463, - "enthalpy_of_reaction_pred": 83.31298571353545, - "enthalpy_of_reaction_ref": 81.33303070260445, - "enthalpy_of_reaction_abs_error": 1.9799550109310076 - }, - "004816": { - "activation_energy_pred": 66.05135480410536, - "activation_energy_ref": 65.56280247209361, - "activation_energy_abs_error": 0.48855233201174997, - "enthalpy_of_reaction_pred": 30.886271092342213, - "enthalpy_of_reaction_ref": 29.45531685210881, - "enthalpy_of_reaction_abs_error": 1.4309542402334046 - }, - "009735": { - "activation_energy_pred": 123.56760443575331, - "activation_energy_ref": 126.24279577287962, - "activation_energy_abs_error": 2.675191337126307, - "enthalpy_of_reaction_pred": 63.213826435414376, - "enthalpy_of_reaction_ref": 61.72490547248162, - "enthalpy_of_reaction_abs_error": 1.4889209629327524 - }, - "010618": { - "activation_energy_pred": 103.7949861207453, - "activation_energy_ref": 109.87723853293573, - "activation_energy_abs_error": 6.082252412190428, - "enthalpy_of_reaction_pred": 81.9955618280801, - "enthalpy_of_reaction_ref": 83.04458387749037, - "enthalpy_of_reaction_abs_error": 1.0490220494102687 - }, - "009507": { - "activation_energy_pred": 125.07644888578216, - "activation_energy_ref": 131.41037450626027, - "activation_energy_abs_error": 6.333925620478112, - "enthalpy_of_reaction_pred": 118.297908893961, - "enthalpy_of_reaction_ref": 114.27888525446178, - "enthalpy_of_reaction_abs_error": 4.01902363949921 - }, - "003801": { - "activation_energy_pred": 58.11303139172378, - "activation_energy_ref": 59.76948147980147, - "activation_energy_abs_error": 1.6564500880776905, - "enthalpy_of_reaction_pred": 9.863789091090439, - "enthalpy_of_reaction_ref": 7.470028190902667, - "enthalpy_of_reaction_abs_error": 2.3937609001877718 - }, - "004218": { - "activation_energy_pred": 97.06148626172217, - "activation_energy_ref": 99.67406694899546, - "activation_energy_abs_error": 2.6125806872732937, - "enthalpy_of_reaction_pred": 34.30932118787314, - "enthalpy_of_reaction_ref": 36.25156969658565, - "enthalpy_of_reaction_abs_error": 1.9422485087125096 - }, - "009163": { - "activation_energy_pred": 59.7006960742292, - "activation_energy_ref": 61.69234438359854, - "activation_energy_abs_error": 1.9916483093693387, - "enthalpy_of_reaction_pred": 11.305073341849493, - "enthalpy_of_reaction_ref": 12.465630429040175, - "enthalpy_of_reaction_abs_error": 1.160557087190682 - }, - "006917": { - "activation_energy_pred": 87.17517710424727, - "activation_energy_ref": 88.81928791938117, - "activation_energy_abs_error": 1.6441108151338995, - "enthalpy_of_reaction_pred": 85.77893298631534, - "enthalpy_of_reaction_ref": 82.59454432758503, - "enthalpy_of_reaction_abs_error": 3.184388658730313 - }, - "010872": { - "activation_energy_pred": 55.03904232569039, - "activation_energy_ref": 55.653317171148956, - "activation_energy_abs_error": 0.6142748454585671, - "enthalpy_of_reaction_pred": 27.744721827009926, - "enthalpy_of_reaction_ref": 27.724983260559384, - "enthalpy_of_reaction_abs_error": 0.01973856645054184 - }, - "003459": { - "activation_energy_pred": 102.30866173713002, - "activation_energy_ref": 101.79132744885283, - "activation_energy_abs_error": 0.5173342882771976, - "enthalpy_of_reaction_pred": 60.39881813316606, - "enthalpy_of_reaction_ref": 59.628861694654915, - "enthalpy_of_reaction_abs_error": 0.7699564385111444 - }, - "001900": { - "activation_energy_pred": 102.68024283304112, - "activation_energy_ref": 105.63345354842022, - "activation_energy_abs_error": 2.9532107153791003, - "enthalpy_of_reaction_pred": 33.11575766772148, - "enthalpy_of_reaction_ref": 35.32864881344722, - "enthalpy_of_reaction_abs_error": 2.2128911457257345 - }, - "009351": { - "activation_energy_pred": 56.874427738745, - "activation_energy_ref": 62.55942935019266, - "activation_energy_abs_error": 5.68500161144766, - "enthalpy_of_reaction_pred": 39.56775669648778, - "enthalpy_of_reaction_ref": 45.71798350085737, - "enthalpy_of_reaction_abs_error": 6.150226804369595 - }, - "008283": { - "activation_energy_pred": 105.5740713677369, - "activation_energy_ref": 106.74040701484773, - "activation_energy_abs_error": 1.1663356471108273, - "enthalpy_of_reaction_pred": 37.923791847977554, - "enthalpy_of_reaction_ref": 39.57469841695274, - "enthalpy_of_reaction_abs_error": 1.6509065689751878 - }, - "006319": { - "activation_energy_pred": 90.48562686765217, - "activation_energy_ref": 95.37710166792385, - "activation_energy_abs_error": 4.891474800271681, - "enthalpy_of_reaction_pred": 79.63095485416125, - "enthalpy_of_reaction_ref": 80.46875176994945, - "enthalpy_of_reaction_abs_error": 0.8377969157882035 - }, - "009197": { - "activation_energy_pred": 108.88452113120002, - "activation_energy_ref": 112.44571353148785, - "activation_energy_abs_error": 3.561192400287837, - "enthalpy_of_reaction_pred": 70.71300855264417, - "enthalpy_of_reaction_ref": 70.95461191859795, - "enthalpy_of_reaction_abs_error": 0.24160336595377885 - }, - "011954": { - "activation_energy_pred": 90.50814693409484, - "activation_energy_ref": 91.4604118206189, - "activation_energy_abs_error": 0.9522648865240626, - "enthalpy_of_reaction_pred": 22.90290754713351, - "enthalpy_of_reaction_ref": 21.275456935487455, - "enthalpy_of_reaction_abs_error": 1.6274506116460543 - }, - "007831": { - "activation_energy_pred": 73.75321751908632, - "activation_energy_ref": 74.62675938761095, - "activation_energy_abs_error": 0.8735418685246259, - "enthalpy_of_reaction_pred": 11.485233873216202, - "enthalpy_of_reaction_ref": 12.588795034855139, - "enthalpy_of_reaction_abs_error": 1.103561161638936 - }, - "010886": { - "activation_energy_pred": 97.08400632813573, - "activation_energy_ref": 100.44875598076032, - "activation_energy_abs_error": 3.364749652624596, - "enthalpy_of_reaction_pred": -6.102937999297865, - "enthalpy_of_reaction_ref": -5.368564676697133, - "enthalpy_of_reaction_abs_error": 0.7343733226007316 - }, - "008045": { - "activation_energy_pred": 113.72633541110554, - "activation_energy_ref": 118.49983711526147, - "activation_energy_abs_error": 4.773501704155933, - "enthalpy_of_reaction_pred": 59.520535542891594, - "enthalpy_of_reaction_ref": 60.69166648254031, - "enthalpy_of_reaction_abs_error": 1.1711309396487195 - }, - "011168": { - "activation_energy_pred": 82.19824242583127, - "activation_energy_ref": 83.32290785067016, - "activation_energy_abs_error": 1.124665424838895, - "enthalpy_of_reaction_pred": 54.003119270462776, - "enthalpy_of_reaction_ref": 52.27272100976552, - "enthalpy_of_reaction_abs_error": 1.7303982606972568 - }, - "008879": { - "activation_energy_pred": 81.90548156239674, - "activation_energy_ref": 83.77677432971541, - "activation_energy_abs_error": 1.8712927673186641, - "enthalpy_of_reaction_pred": 85.46365205646725, - "enthalpy_of_reaction_ref": 77.37530161160976, - "enthalpy_of_reaction_abs_error": 8.088350444857497 - }, - "004688": { - "activation_energy_pred": 96.7349452986673, - "activation_energy_ref": 99.25036240197369, - "activation_energy_abs_error": 2.5154171033063903, - "enthalpy_of_reaction_pred": 51.40205159917241, - "enthalpy_of_reaction_ref": 56.58585118528572, - "enthalpy_of_reaction_abs_error": 5.1837995861133095 - }, - "000228": { - "activation_energy_pred": 69.57574519849732, - "activation_energy_ref": 70.7273596219311, - "activation_energy_abs_error": 1.1516144234337844, - "enthalpy_of_reaction_pred": 65.44331301079364, - "enthalpy_of_reaction_ref": 65.44670004595537, - "enthalpy_of_reaction_abs_error": 0.0033870351617224514 - }, - "000826": { - "activation_energy_pred": 65.37575281158206, - "activation_energy_ref": 67.06408256379655, - "activation_energy_abs_error": 1.6883297522144858, - "enthalpy_of_reaction_pred": 54.05941943649668, - "enthalpy_of_reaction_ref": 54.406451248243684, - "enthalpy_of_reaction_abs_error": 0.3470318117470015 - }, - "005568": { - "activation_energy_pred": 67.85296011756873, - "activation_energy_ref": 70.91488065576414, - "activation_energy_abs_error": 3.061920538195409, - "enthalpy_of_reaction_pred": 9.852529057912761, - "enthalpy_of_reaction_ref": 9.820057485834695, - "enthalpy_of_reaction_abs_error": 0.03247157207806595 - }, - "008277": { - "activation_energy_pred": 88.12101989376242, - "activation_energy_ref": 89.50423989942647, - "activation_energy_abs_error": 1.3832200056640431, - "enthalpy_of_reaction_pred": 83.3467658131558, - "enthalpy_of_reaction_ref": 84.39922210137593, - "enthalpy_of_reaction_abs_error": 1.052456288220128 - }, - "010288": { - "activation_energy_pred": 93.93119702962576, - "activation_energy_ref": 91.17429242303479, - "activation_energy_abs_error": 2.756904606590979, - "enthalpy_of_reaction_pred": 82.89636448476813, - "enthalpy_of_reaction_ref": 81.1963698118343, - "enthalpy_of_reaction_abs_error": 1.6999946729338262 - }, - "005930": { - "activation_energy_pred": 43.4862482532335, - "activation_energy_ref": 46.31064007294481, - "activation_energy_abs_error": 2.824391819711309, - "enthalpy_of_reaction_pred": -17.8133725366788, - "enthalpy_of_reaction_ref": -19.20610264062998, - "enthalpy_of_reaction_abs_error": 1.3927301039511804 - }, - "008613": { - "activation_energy_pred": 68.41596177799511, - "activation_energy_ref": 71.24696555986884, - "activation_energy_abs_error": 2.831003781873733, - "enthalpy_of_reaction_pred": -25.19995432178257, - "enthalpy_of_reaction_ref": -24.042793632368557, - "enthalpy_of_reaction_abs_error": 1.1571606894140132 - }, - "002329": { - "activation_energy_pred": 112.99443325249013, - "activation_energy_ref": 116.73558833220159, - "activation_energy_abs_error": 3.7411550797114614, - "enthalpy_of_reaction_pred": 62.189163413393544, - "enthalpy_of_reaction_ref": 64.76276776878512, - "enthalpy_of_reaction_abs_error": 2.5736043553915806 - }, - "006789": { - "activation_energy_pred": 70.98324934966513, - "activation_energy_ref": 70.28380004837527, - "activation_energy_abs_error": 0.6994493012898602, - "enthalpy_of_reaction_pred": 25.267514521052362, - "enthalpy_of_reaction_ref": 31.696887476282427, - "enthalpy_of_reaction_abs_error": 6.429372955230065 - }, - "008421": { - "activation_energy_pred": 77.35642814595485, - "activation_energy_ref": 86.01460336602759, - "activation_energy_abs_error": 8.658175220072735, - "enthalpy_of_reaction_pred": 0.4504013283585664, - "enthalpy_of_reaction_ref": -0.149486117210472, - "enthalpy_of_reaction_abs_error": 0.5998874455690384 - }, - "007469": { - "activation_energy_pred": 73.70817738623009, - "activation_energy_ref": 74.99234225225518, - "activation_energy_abs_error": 1.284164866025094, - "enthalpy_of_reaction_pred": 42.33772486590897, - "enthalpy_of_reaction_ref": 41.998300120205386, - "enthalpy_of_reaction_abs_error": 0.3394247457035817 - }, - "002927": { - "activation_energy_pred": 94.97838011808926, - "activation_energy_ref": 97.14570511563215, - "activation_energy_abs_error": 2.1673249975428917, - "enthalpy_of_reaction_pred": 84.64166963219759, - "enthalpy_of_reaction_ref": 83.96338127052877, - "enthalpy_of_reaction_abs_error": 0.6782883616688196 - }, - "002786": { - "activation_energy_pred": 87.05131673891447, - "activation_energy_ref": 87.92665660375496, - "activation_energy_abs_error": 0.8753398648404982, - "enthalpy_of_reaction_pred": 78.41487126759603, - "enthalpy_of_reaction_ref": 71.72897194724646, - "enthalpy_of_reaction_abs_error": 6.685899320349563 - }, - "003654": { - "activation_energy_pred": 81.75910113067948, - "activation_energy_ref": 83.87055862924899, - "activation_energy_abs_error": 2.111457498569507, - "enthalpy_of_reaction_pred": 73.40415648958879, - "enthalpy_of_reaction_ref": 71.71693066839362, - "enthalpy_of_reaction_abs_error": 1.6872258211951703 - }, - "006326": { - "activation_energy_pred": 83.92102750681806, - "activation_energy_ref": 92.75939052086323, - "activation_energy_abs_error": 8.838363014045171, - "enthalpy_of_reaction_pred": -11.71043453735183, - "enthalpy_of_reaction_ref": -11.187665075005498, - "enthalpy_of_reaction_abs_error": 0.5227694623463321 - }, - "011391": { - "activation_energy_pred": 95.05720035050763, - "activation_energy_ref": 105.5453456993855, - "activation_energy_abs_error": 10.488145348877879, - "enthalpy_of_reaction_pred": -5.810177135863341, - "enthalpy_of_reaction_ref": 0.34943422267679125, - "enthalpy_of_reaction_abs_error": 6.159611358540133 - }, - "010243": { - "activation_energy_pred": 76.74838635267224, - "activation_energy_ref": 77.06277868713369, - "activation_energy_abs_error": 0.314392334461445, - "enthalpy_of_reaction_pred": 16.754929415037623, - "enthalpy_of_reaction_ref": 17.506212732871063, - "enthalpy_of_reaction_abs_error": 0.7512833178334404 - }, - "004471": { - "activation_energy_pred": 115.12257952900836, - "activation_energy_ref": 124.96358456154121, - "activation_energy_abs_error": 9.841005032532848, - "enthalpy_of_reaction_pred": 65.39827287796652, - "enthalpy_of_reaction_ref": 66.72567581568728, - "enthalpy_of_reaction_abs_error": 1.3274029377207626 - }, - "001103": { - "activation_energy_pred": 80.77947824148578, - "activation_energy_ref": 83.98685633632704, - "activation_energy_abs_error": 3.2073780948412605, - "enthalpy_of_reaction_pred": 4.04235192204942, - "enthalpy_of_reaction_ref": 4.340153995464789, - "enthalpy_of_reaction_abs_error": 0.2978020734153688 - }, - "004643": { - "activation_energy_pred": 70.16126692539547, - "activation_energy_ref": 71.64771066556568, - "activation_energy_abs_error": 1.4864437401702162, - "enthalpy_of_reaction_pred": 9.357087596697966, - "enthalpy_of_reaction_ref": 10.385087013128214, - "enthalpy_of_reaction_abs_error": 1.027999416430248 - }, - "005791": { - "activation_energy_pred": 117.39710623721476, - "activation_energy_ref": 121.11220897268504, - "activation_energy_abs_error": 3.715102735470282, - "enthalpy_of_reaction_pred": 49.814386916696094, - "enthalpy_of_reaction_ref": 52.405217120365705, - "enthalpy_of_reaction_abs_error": 2.5908302036696114 - }, - "001331": { - "activation_energy_pred": 79.24811372507247, - "activation_energy_ref": 85.78352621098747, - "activation_energy_abs_error": 6.535412485915003, - "enthalpy_of_reaction_pred": 24.59191252849996, - "enthalpy_of_reaction_ref": 23.46793103197706, - "enthalpy_of_reaction_abs_error": 1.1239814965229016 - }, - "006928": { - "activation_energy_pred": 125.4142498820438, - "activation_energy_ref": 127.35012743918924, - "activation_energy_abs_error": 1.9358775571454316, - "enthalpy_of_reaction_pred": 79.56339465492056, - "enthalpy_of_reaction_ref": 75.04818670279928, - "enthalpy_of_reaction_abs_error": 4.515207952121273 - }, - "003466": { - "activation_energy_pred": 51.90875309356488, - "activation_energy_ref": 55.322913866868475, - "activation_energy_abs_error": 3.4141607733035926, - "enthalpy_of_reaction_pred": -9.953869356773794, - "enthalpy_of_reaction_ref": -13.750389074906707, - "enthalpy_of_reaction_abs_error": 3.796519718132913 - }, - "009960": { - "activation_energy_pred": 69.38432463398203, - "activation_energy_ref": 69.81358305751928, - "activation_energy_abs_error": 0.42925842353724875, - "enthalpy_of_reaction_pred": 55.68086421859334, - "enthalpy_of_reaction_ref": 51.52629738819087, - "enthalpy_of_reaction_abs_error": 4.154566830402473 - }, - "006114": { - "activation_energy_pred": 85.35105172434123, - "activation_energy_ref": 85.85805513197556, - "activation_energy_abs_error": 0.507003407634329, - "enthalpy_of_reaction_pred": 61.14198032495915, - "enthalpy_of_reaction_ref": 60.25056385953212, - "enthalpy_of_reaction_abs_error": 0.891416465427028 - }, - "010071": { - "activation_energy_pred": 57.65137003015843, - "activation_energy_ref": 63.42459307122044, - "activation_energy_abs_error": 5.7732230410620105, - "enthalpy_of_reaction_pred": 19.367257119505666, - "enthalpy_of_reaction_ref": 20.91370024700882, - "enthalpy_of_reaction_abs_error": 1.546443127503153 - }, - "004227": { - "activation_energy_pred": 111.1703078726423, - "activation_energy_ref": 116.17411019463907, - "activation_energy_abs_error": 5.003802321996773, - "enthalpy_of_reaction_pred": 88.86418208555551, - "enthalpy_of_reaction_ref": 91.62258435913827, - "enthalpy_of_reaction_abs_error": 2.7584022735827602 - }, - "001755": { - "activation_energy_pred": 80.18269648143905, - "activation_energy_ref": 81.38557106489316, - "activation_energy_abs_error": 1.2028745834541041, - "enthalpy_of_reaction_pred": 50.231008145434316, - "enthalpy_of_reaction_ref": 54.368258764006896, - "enthalpy_of_reaction_abs_error": 4.13725061857258 - }, - "000687": { - "activation_energy_pred": 71.94035217241617, - "activation_energy_ref": 74.32441629792447, - "activation_energy_abs_error": 2.384064125508303, - "enthalpy_of_reaction_pred": 65.87119427276775, - "enthalpy_of_reaction_ref": 65.05242669623112, - "enthalpy_of_reaction_abs_error": 0.8187675765366293 - }, - "003002": { - "activation_energy_pred": 121.99119978651288, - "activation_energy_ref": 124.07893755071564, - "activation_energy_abs_error": 2.087737764202757, - "enthalpy_of_reaction_pred": 65.26315247945604, - "enthalpy_of_reaction_ref": 59.83051367657026, - "enthalpy_of_reaction_abs_error": 5.432638802885776 - }, - "009538": { - "activation_energy_pred": 127.32845552757499, - "activation_energy_ref": 130.4570322786749, - "activation_energy_abs_error": 3.1285767510998994, - "enthalpy_of_reaction_pred": 88.3237004915427, - "enthalpy_of_reaction_ref": 91.59652106781141, - "enthalpy_of_reaction_abs_error": 3.272820576268714 - }, - "010415": { - "activation_energy_pred": 93.16551477141911, - "activation_energy_ref": 95.15687735157553, - "activation_energy_abs_error": 1.9913625801564194, - "enthalpy_of_reaction_pred": 81.61272069896222, - "enthalpy_of_reaction_ref": 83.35015048328205, - "enthalpy_of_reaction_abs_error": 1.7374297843198292 - }, - "006570": { - "activation_energy_pred": 109.45878282486228, - "activation_energy_ref": 111.42732499199337, - "activation_energy_abs_error": 1.9685421671310905, - "enthalpy_of_reaction_pred": 68.61864237574628, - "enthalpy_of_reaction_ref": 69.01089298527222, - "enthalpy_of_reaction_abs_error": 0.39225060952594504 - }, - "003230": { - "activation_energy_pred": 119.91935367605765, - "activation_energy_ref": 123.26388472643157, - "activation_energy_abs_error": 3.3445310503739165, - "enthalpy_of_reaction_pred": 39.60153679612267, - "enthalpy_of_reaction_ref": 41.34919380179781, - "enthalpy_of_reaction_abs_error": 1.747657005675137 - }, - "010627": { - "activation_energy_pred": 91.16122886020457, - "activation_energy_ref": 93.34428818963352, - "activation_energy_abs_error": 2.183059329428943, - "enthalpy_of_reaction_pred": 49.746826717455406, - "enthalpy_of_reaction_ref": 48.259575931646395, - "enthalpy_of_reaction_abs_error": 1.4872507858090103 - }, - "007690": { - "activation_energy_pred": 62.47066424365039, - "activation_energy_ref": 66.34646990915644, - "activation_energy_abs_error": 3.87580566550605, - "enthalpy_of_reaction_pred": -16.61980901649804, - "enthalpy_of_reaction_ref": -15.325619523850037, - "enthalpy_of_reaction_abs_error": 1.2941894926480018 - }, - "006742": { - "activation_energy_pred": 88.84166201914195, - "activation_energy_ref": 89.30213836973417, - "activation_energy_abs_error": 0.4604763505922165, - "enthalpy_of_reaction_pred": 63.32642676751129, - "enthalpy_of_reaction_ref": 61.58175519274664, - "enthalpy_of_reaction_abs_error": 1.7446715747646522 - }, - "004015": { - "activation_energy_pred": 86.93871640684665, - "activation_energy_ref": 92.36800635012332, - "activation_energy_abs_error": 5.429289943276672, - "enthalpy_of_reaction_pred": 55.19668279061443, - "enthalpy_of_reaction_ref": 54.08947626966983, - "enthalpy_of_reaction_abs_error": 1.107206520944601 - }, - "001567": { - "activation_energy_pred": 110.47218581367633, - "activation_energy_ref": 113.26177118660416, - "activation_energy_abs_error": 2.7895853729278315, - "enthalpy_of_reaction_pred": 23.274488643044606, - "enthalpy_of_reaction_ref": 22.452957712695934, - "enthalpy_of_reaction_abs_error": 0.821530930348672 - }, - "004829": { - "activation_energy_pred": 142.96864165490842, - "activation_energy_ref": 148.7590882026998, - "activation_energy_abs_error": 5.790446547791362, - "enthalpy_of_reaction_pred": 133.0935925306112, - "enthalpy_of_reaction_ref": 136.58769105671672, - "enthalpy_of_reaction_abs_error": 3.4940985261055175 - }, - "005301": { - "activation_energy_pred": 65.15055214738823, - "activation_energy_ref": 65.89898124788306, - "activation_energy_abs_error": 0.7484291004948318, - "enthalpy_of_reaction_pred": -29.32112647627946, - "enthalpy_of_reaction_ref": -30.62095437484095, - "enthalpy_of_reaction_abs_error": 1.2998278985614888 - }, - "000673": { - "activation_energy_pred": 108.19765910546994, - "activation_energy_ref": 113.06580381287495, - "activation_energy_abs_error": 4.868144707405008, - "enthalpy_of_reaction_pred": 59.4529753436218, - "enthalpy_of_reaction_ref": 59.83557435203693, - "enthalpy_of_reaction_abs_error": 0.3825990084151272 - }, - "002124": { - "activation_energy_pred": 104.31294764834456, - "activation_energy_ref": 111.02345840327325, - "activation_energy_abs_error": 6.710510754928691, - "enthalpy_of_reaction_pred": 51.07551063610299, - "enthalpy_of_reaction_ref": 48.52451318298699, - "enthalpy_of_reaction_abs_error": 2.550997453115997 - }, - "007456": { - "activation_energy_pred": 59.07013421450392, - "activation_energy_ref": 67.45708928571548, - "activation_energy_abs_error": 8.38695507121156, - "enthalpy_of_reaction_pred": 19.93025877996115, - "enthalpy_of_reaction_ref": 17.108376196149038, - "enthalpy_of_reaction_abs_error": 2.821882583812112 - }, - "011533": { - "activation_energy_pred": 60.218657601828454, - "activation_energy_ref": 63.085652249807026, - "activation_energy_abs_error": 2.866994647978572, - "enthalpy_of_reaction_pred": 49.701786584599176, - "enthalpy_of_reaction_ref": 52.32353785468149, - "enthalpy_of_reaction_abs_error": 2.6217512700823136 - }, - "002918": { - "activation_energy_pred": 86.74729584227316, - "activation_energy_ref": 98.75043974121218, - "activation_energy_abs_error": 12.003143898939015, - "enthalpy_of_reaction_pred": 79.81111538552796, - "enthalpy_of_reaction_ref": 81.41547333353083, - "enthalpy_of_reaction_abs_error": 1.6043579480028711 - }, - "006584": { - "activation_energy_pred": 95.89044280798407, - "activation_energy_ref": 99.07425338050234, - "activation_energy_abs_error": 3.1838105725182686, - "enthalpy_of_reaction_pred": -1.5538845828559715, - "enthalpy_of_reaction_ref": -2.8951253570267, - "enthalpy_of_reaction_abs_error": 1.3412407741707284 - }, - "002316": { - "activation_energy_pred": 85.18215122621041, - "activation_energy_ref": 92.52668410024489, - "activation_energy_abs_error": 7.344532874034485, - "enthalpy_of_reaction_pred": 15.437505529553164, - "enthalpy_of_reaction_ref": 17.908227290201467, - "enthalpy_of_reaction_abs_error": 2.4707217606483027 - }, - "007664": { - "activation_energy_pred": 87.55801823333604, - "activation_energy_ref": 86.01668544238782, - "activation_energy_abs_error": 1.5413327909482177, - "enthalpy_of_reaction_pred": 77.49154854446533, - "enthalpy_of_reaction_ref": 77.12242571951356, - "enthalpy_of_reaction_abs_error": 0.3691228249517735 - }, - "011701": { - "activation_energy_pred": 52.111433691345155, - "activation_energy_ref": 54.81801493067178, - "activation_energy_abs_error": 2.706581239326624, - "enthalpy_of_reaction_pred": -5.956557567551499, - "enthalpy_of_reaction_ref": -4.106927306798752, - "enthalpy_of_reaction_abs_error": 1.8496302607527468 - }, - "005133": { - "activation_energy_pred": 65.73607387425727, - "activation_energy_ref": 70.12271140687517, - "activation_energy_abs_error": 4.386637532617897, - "enthalpy_of_reaction_pred": 25.560275384486886, - "enthalpy_of_reaction_ref": 25.64360720239347, - "enthalpy_of_reaction_abs_error": 0.08333181790658273 - }, - "001593": { - "activation_energy_pred": 104.38050784758525, - "activation_energy_ref": 105.14819515607087, - "activation_energy_abs_error": 0.7676873084856197, - "enthalpy_of_reaction_pred": 30.751150693831732, - "enthalpy_of_reaction_ref": 29.029462771461112, - "enthalpy_of_reaction_abs_error": 1.72168792237062 - }, - "000441": { - "activation_energy_pred": 52.62939521894441, - "activation_energy_ref": 53.69660816463875, - "activation_energy_abs_error": 1.0672129456943367, - "enthalpy_of_reaction_pred": 24.25411153220921, - "enthalpy_of_reaction_ref": 24.595958838501247, - "enthalpy_of_reaction_abs_error": 0.3418473062920384 - }, - "002772": { - "activation_energy_pred": 71.08458964855527, - "activation_energy_ref": 74.17752311253571, - "activation_energy_abs_error": 3.0929334639804438, - "enthalpy_of_reaction_pred": 65.37575281158206, - "enthalpy_of_reaction_ref": 68.45075740414904, - "enthalpy_of_reaction_abs_error": 3.0750045925669838 - }, - "008248": { - "activation_energy_pred": 82.78376415270031, - "activation_energy_ref": 84.41101262741722, - "activation_energy_abs_error": 1.6272484747169074, - "enthalpy_of_reaction_pred": 29.298606409865897, - "enthalpy_of_reaction_ref": 31.06709219646291, - "enthalpy_of_reaction_abs_error": 1.7684857865970116 - }, - "011365": { - "activation_energy_pred": 104.7858690431458, - "activation_energy_ref": 108.00008636692655, - "activation_energy_abs_error": 3.2142173237807583, - "enthalpy_of_reaction_pred": 46.706617751013255, - "enthalpy_of_reaction_ref": 46.84387413569493, - "enthalpy_of_reaction_abs_error": 0.13725638468167745 - }, - "007200": { - "activation_energy_pred": 56.27764597866917, - "activation_energy_ref": 57.43690033614985, - "activation_energy_abs_error": 1.1592543574806768, - "enthalpy_of_reaction_pred": 34.162940756155876, - "enthalpy_of_reaction_ref": 34.628461155021796, - "enthalpy_of_reaction_abs_error": 0.46552039886591956 - }, - "004485": { - "activation_energy_pred": 95.84540267515695, - "activation_energy_ref": 96.13751642848365, - "activation_energy_abs_error": 0.29211375332670286, - "enthalpy_of_reaction_pred": 88.48134095646674, - "enthalpy_of_reaction_ref": 89.52083928140928, - "enthalpy_of_reaction_abs_error": 1.0394983249425422 - }, - "000819": { - "activation_energy_pred": 70.0148864936782, - "activation_energy_ref": 71.1624311261694, - "activation_energy_abs_error": 1.14754463249119, - "enthalpy_of_reaction_pred": 68.61864237577538, - "enthalpy_of_reaction_ref": 67.05711049455567, - "enthalpy_of_reaction_abs_error": 1.5615318812197074 - }, - "005557": { - "activation_energy_pred": 69.42936476678005, - "activation_energy_ref": 71.01030884176726, - "activation_energy_abs_error": 1.580944074987201, - "enthalpy_of_reaction_pred": 57.673890096571995, - "enthalpy_of_reaction_ref": 61.3365024109371, - "enthalpy_of_reaction_abs_error": 3.6626123143651057 - }, - "000025": { - "activation_energy_pred": 94.49419869008125, - "activation_energy_ref": 97.29558279871708, - "activation_energy_abs_error": 2.8013841086358298, - "enthalpy_of_reaction_pred": 42.619225696107605, - "enthalpy_of_reaction_ref": 43.28823264417588, - "enthalpy_of_reaction_abs_error": 0.6690069480682723 - }, - "005765": { - "activation_energy_pred": 75.75750343027175, - "activation_energy_ref": 77.67193380056415, - "activation_energy_abs_error": 1.9144303702923935, - "enthalpy_of_reaction_pred": 68.14572098097415, - "enthalpy_of_reaction_ref": 65.0477253953868, - "enthalpy_of_reaction_abs_error": 3.0979955855873413 - }, - "000217": { - "activation_energy_pred": 70.91568915039534, - "activation_energy_ref": 70.45024372995249, - "activation_energy_abs_error": 0.46544542044284754, - "enthalpy_of_reaction_pred": 66.49049609922804, - "enthalpy_of_reaction_ref": 65.1827196838276, - "enthalpy_of_reaction_abs_error": 1.3077764154004399 - }, - "002540": { - "activation_energy_pred": 105.96817253009067, - "activation_energy_ref": 107.74742025125306, - "activation_energy_abs_error": 1.7792477211623918, - "enthalpy_of_reaction_pred": 77.07492731575621, - "enthalpy_of_reaction_ref": 78.1312116701447, - "enthalpy_of_reaction_abs_error": 1.056284354388481 - }, - "003492": { - "activation_energy_pred": 66.09639493693248, - "activation_energy_ref": 68.89231334003853, - "activation_energy_abs_error": 2.795918403106043, - "enthalpy_of_reaction_pred": 8.490065039572073, - "enthalpy_of_reaction_ref": 8.961532124638325, - "enthalpy_of_reaction_abs_error": 0.47146708506625146 - }, - "011157": { - "activation_energy_pred": 63.97950869365013, - "activation_energy_ref": 65.96563555279863, - "activation_energy_abs_error": 1.9861268591484986, - "enthalpy_of_reaction_pred": -34.65838221737067, - "enthalpy_of_reaction_ref": -34.515136399451876, - "enthalpy_of_reaction_abs_error": 0.1432458179187961 - }, - "009994": { - "activation_energy_pred": 76.81594655194203, - "activation_energy_ref": 79.38969411069411, - "activation_energy_abs_error": 2.573747558752075, - "enthalpy_of_reaction_pred": 32.046054512873525, - "enthalpy_of_reaction_ref": 35.13444066239754, - "enthalpy_of_reaction_abs_error": 3.0883861495240126 - }, - "007032": { - "activation_energy_pred": 79.85615551835508, - "activation_energy_ref": 80.16939876280958, - "activation_energy_abs_error": 0.31324324445449747, - "enthalpy_of_reaction_pred": 65.71355380784371, - "enthalpy_of_reaction_ref": 65.41816217111773, - "enthalpy_of_reaction_abs_error": 0.2953916367259808 - }, - "008846": { - "activation_energy_pred": 83.0990450825775, - "activation_energy_ref": 95.76179169336683, - "activation_energy_abs_error": 12.662746610789327, - "enthalpy_of_reaction_pred": 25.762955982238054, - "enthalpy_of_reaction_ref": 22.16425228587468, - "enthalpy_of_reaction_abs_error": 3.5987036963633727 - }, - "010085": { - "activation_energy_pred": 99.29097283713054, - "activation_energy_ref": 101.06239433537121, - "activation_energy_abs_error": 1.7714214982406702, - "enthalpy_of_reaction_pred": 20.80854137026472, - "enthalpy_of_reaction_ref": 21.49162747801165, - "enthalpy_of_reaction_abs_error": 0.6830861077469308 - }, - "008426": { - "activation_energy_pred": 69.45188483322272, - "activation_energy_ref": 69.59311614598846, - "activation_energy_abs_error": 0.14123131276573986, - "enthalpy_of_reaction_pred": 44.40957097636419, - "enthalpy_of_reaction_ref": 44.703083913889714, - "enthalpy_of_reaction_abs_error": 0.2935129375255201 - }, - "002920": { - "activation_energy_pred": 92.10707164977794, - "activation_energy_ref": 95.50448495702585, - "activation_energy_abs_error": 3.3974133072479162, - "enthalpy_of_reaction_pred": 62.48192427685717, - "enthalpy_of_reaction_ref": 57.41341046112939, - "enthalpy_of_reaction_abs_error": 5.068513815727783 - }, - "005339": { - "activation_energy_pred": 40.44603928682045, - "activation_energy_ref": 42.100961105606984, - "activation_energy_abs_error": 1.6549218187865335, - "enthalpy_of_reaction_pred": -8.580145305255428, - "enthalpy_of_reaction_ref": -9.381322330416879, - "enthalpy_of_reaction_abs_error": 0.8011770251614507 - }, - "001799": { - "activation_energy_pred": 67.42507885559462, - "activation_energy_ref": 66.27598058024887, - "activation_energy_abs_error": 1.1490982753457502, - "enthalpy_of_reaction_pred": 18.26377386500826, - "enthalpy_of_reaction_ref": 23.308368807280203, - "enthalpy_of_reaction_abs_error": 5.044594942271942 - }, - "005937": { - "activation_energy_pred": 112.30757122676005, - "activation_energy_ref": 113.96523582492955, - "activation_energy_abs_error": 1.6576645981695037, - "enthalpy_of_reaction_pred": 32.96937723600422, - "enthalpy_of_reaction_ref": 34.74867019121302, - "enthalpy_of_reaction_abs_error": 1.7792929552088026 - }, - "000479": { - "activation_energy_pred": 132.85713183318148, - "activation_energy_ref": 136.58069420079119, - "activation_energy_abs_error": 3.723562367609702, - "enthalpy_of_reaction_pred": 22.15974535534042, - "enthalpy_of_reaction_ref": 22.065797496266896, - "enthalpy_of_reaction_abs_error": 0.09394785907352343 - }, - "008614": { - "activation_energy_pred": 68.19076111383038, - "activation_energy_ref": 72.02046677900944, - "activation_energy_abs_error": 3.8297056651790626, - "enthalpy_of_reaction_pred": -10.336710485862568, - "enthalpy_of_reaction_ref": -9.623655185248936, - "enthalpy_of_reaction_abs_error": 0.7130553006136324 - }, - "011739": { - "activation_energy_pred": 58.01169109286275, - "activation_energy_ref": 59.69025452106143, - "activation_energy_abs_error": 1.6785634281986859, - "enthalpy_of_reaction_pred": 13.534559917257866, - "enthalpy_of_reaction_ref": 11.284423079079716, - "enthalpy_of_reaction_abs_error": 2.2501368381781504 - }, - "000821": { - "activation_energy_pred": 74.64276014256757, - "activation_energy_ref": 74.5405318706471, - "activation_energy_abs_error": 0.1022282719204668, - "enthalpy_of_reaction_pred": -9.559768194478238, - "enthalpy_of_reaction_ref": -7.553842871246161, - "enthalpy_of_reaction_abs_error": 2.005925323232077 - }, - "003698": { - "activation_energy_pred": 50.2422681786411, - "activation_energy_ref": 43.45659738325048, - "activation_energy_abs_error": 6.785670795390615, - "enthalpy_of_reaction_pred": 21.664303894154727, - "enthalpy_of_reaction_ref": 23.31247058554436, - "enthalpy_of_reaction_abs_error": 1.6481666913896333 - }, - "008270": { - "activation_energy_pred": 81.34247990194126, - "activation_energy_ref": 84.0892545208626, - "activation_energy_abs_error": 2.746774618921336, - "enthalpy_of_reaction_pred": 17.70077220458188, - "enthalpy_of_reaction_ref": 17.827821994258557, - "enthalpy_of_reaction_abs_error": 0.12704978967667557 - }, - "007238": { - "activation_energy_pred": 65.48835314364987, - "activation_energy_ref": 68.64267683992512, - "activation_energy_abs_error": 3.1543236962752417, - "enthalpy_of_reaction_pred": 8.445024906774051, - "enthalpy_of_reaction_ref": 9.589381623023655, - "enthalpy_of_reaction_abs_error": 1.1443567162496038 - }, - "011953": { - "activation_energy_pred": 94.92207995202625, - "activation_energy_ref": 95.35769035329577, - "activation_energy_abs_error": 0.4356104012695141, - "enthalpy_of_reaction_pred": 2.071846110455226, - "enthalpy_of_reaction_ref": 2.775892223493429, - "enthalpy_of_reaction_abs_error": 0.7040461130382027 - }, - "002578": { - "activation_energy_pred": 92.19715191543219, - "activation_energy_ref": 91.7422557452519, - "activation_energy_abs_error": 0.45489617018029094, - "enthalpy_of_reaction_pred": 23.510949340445222, - "enthalpy_of_reaction_ref": 23.91159866261296, - "enthalpy_of_reaction_abs_error": 0.4006493221677374 - }, - "009190": { - "activation_energy_pred": 122.46412118128501, - "activation_energy_ref": 126.49370768587687, - "activation_energy_abs_error": 4.029586504591862, - "enthalpy_of_reaction_pred": 108.79444086554577, - "enthalpy_of_reaction_ref": 109.66977443301585, - "enthalpy_of_reaction_abs_error": 0.8753335674700793 - }, - "008042": { - "activation_energy_pred": 90.7783877310867, - "activation_energy_ref": 94.17587507219287, - "activation_energy_abs_error": 3.397487341106171, - "enthalpy_of_reaction_pred": 32.383855509135174, - "enthalpy_of_reaction_ref": 28.08211225515697, - "enthalpy_of_reaction_abs_error": 4.301743253978202 - }, - "010881": { - "activation_energy_pred": 87.53549816689338, - "activation_energy_ref": 90.52910082237213, - "activation_energy_abs_error": 2.993602655478753, - "enthalpy_of_reaction_pred": 38.55435370767373, - "enthalpy_of_reaction_ref": 36.586932647333015, - "enthalpy_of_reaction_abs_error": 1.9674210603407118 - }, - "007836": { - "activation_energy_pred": 73.59557705416228, - "activation_energy_ref": 75.20376311300788, - "activation_energy_abs_error": 1.6081860588456038, - "enthalpy_of_reaction_pred": 11.642874338140246, - "enthalpy_of_reaction_ref": 12.864608593663434, - "enthalpy_of_reaction_abs_error": 1.221734255523188 - }, - "004449": { - "activation_energy_pred": 50.60258924134541, - "activation_energy_ref": 54.045380490337266, - "activation_energy_abs_error": 3.4427912489918526, - "enthalpy_of_reaction_pred": 36.561327829695074, - "enthalpy_of_reaction_ref": 32.88531457350473, - "enthalpy_of_reaction_abs_error": 3.6760132561903447 - }, - "001907": { - "activation_energy_pred": 66.94089742761571, - "activation_energy_ref": 67.53074546655989, - "activation_energy_abs_error": 0.5898480389441829, - "enthalpy_of_reaction_pred": -11.530274006043328, - "enthalpy_of_reaction_ref": -11.836516310781008, - "enthalpy_of_reaction_abs_error": 0.30624230473767966 - }, - "009356": { - "activation_energy_pred": 88.41378075719695, - "activation_energy_ref": 94.7962412694178, - "activation_energy_abs_error": 6.3824605122208595, - "enthalpy_of_reaction_pred": 63.517847332084784, - "enthalpy_of_reaction_ref": 57.12933868964319, - "enthalpy_of_reaction_abs_error": 6.388508642441593 - }, - "008284": { - "activation_energy_pred": 120.54991553575383, - "activation_energy_ref": 122.15607251337497, - "activation_energy_abs_error": 1.60615697762114, - "enthalpy_of_reaction_pred": 93.86363683038508, - "enthalpy_of_reaction_ref": 90.6880541119317, - "enthalpy_of_reaction_abs_error": 3.17558271845337 - }, - "006910": { - "activation_energy_pred": 96.58856486695004, - "activation_energy_ref": 98.23644329851959, - "activation_energy_abs_error": 1.647878431569552, - "enthalpy_of_reaction_pred": 12.498636862001149, - "enthalpy_of_reaction_ref": 14.592432021891, - "enthalpy_of_reaction_abs_error": 2.0937951598898508 - }, - "009164": { - "activation_energy_pred": 94.5842789557355, - "activation_energy_ref": 98.67306305683451, - "activation_energy_abs_error": 4.088784101099009, - "enthalpy_of_reaction_pred": 71.25349014665699, - "enthalpy_of_reaction_ref": 74.24862501618918, - "enthalpy_of_reaction_abs_error": 2.995134869532194 - }, - "010875": { - "activation_energy_pred": 64.6100705533463, - "activation_energy_ref": 65.6898918984516, - "activation_energy_abs_error": 1.0798213451053016, - "enthalpy_of_reaction_pred": 62.67334484140156, - "enthalpy_of_reaction_ref": 62.47282444909797, - "enthalpy_of_reaction_abs_error": 0.20052039230358787 - }, - "009958": { - "activation_energy_pred": 51.64977232977981, - "activation_energy_ref": 51.691800684144255, - "activation_energy_abs_error": 0.042028354364447296, - "enthalpy_of_reaction_pred": 29.050885679287603, - "enthalpy_of_reaction_ref": 27.20055453601526, - "enthalpy_of_reaction_abs_error": 1.8503311432723422 - }, - "010049": { - "activation_energy_pred": 95.41752141321194, - "activation_energy_ref": 97.10391104084556, - "activation_energy_abs_error": 1.6863896276336163, - "enthalpy_of_reaction_pred": 83.45936614525272, - "enthalpy_of_reaction_ref": 84.6743649780692, - "enthalpy_of_reaction_abs_error": 1.214998832816491 - }, - "001309": { - "activation_energy_pred": 64.33982975632534, - "activation_energy_ref": 64.40005626191851, - "activation_energy_abs_error": 0.06022650559316389, - "enthalpy_of_reaction_pred": 51.21063103462802, - "enthalpy_of_reaction_ref": 47.61905099332216, - "enthalpy_of_reaction_abs_error": 3.5915800413058605 - }, - "009500": { - "activation_energy_pred": 83.5269263444934, - "activation_energy_ref": 83.25654019211652, - "activation_energy_abs_error": 0.27038615237688646, - "enthalpy_of_reaction_pred": 85.53121225570794, - "enthalpy_of_reaction_ref": 70.60983707915875, - "enthalpy_of_reaction_abs_error": 14.92137517654919 - }, - "003806": { - "activation_energy_pred": 99.54995360091561, - "activation_energy_ref": 97.51148351223674, - "activation_energy_abs_error": 2.038470088678878, - "enthalpy_of_reaction_pred": 40.637459851335734, - "enthalpy_of_reaction_ref": 40.83815650542965, - "enthalpy_of_reaction_abs_error": 0.20069665409391746 - }, - "006548": { - "activation_energy_pred": 94.80947961995844, - "activation_energy_ref": 95.92211044346914, - "activation_energy_abs_error": 1.112630823510699, - "enthalpy_of_reaction_pred": 67.94304038322298, - "enthalpy_of_reaction_ref": 45.770083288807655, - "enthalpy_of_reaction_abs_error": 22.172957094415324 - }, - "004811": { - "activation_energy_pred": 72.537133932492, - "activation_energy_ref": 73.32448588623083, - "activation_energy_abs_error": 0.7873519537388347, - "enthalpy_of_reaction_pred": 69.1591239697882, - "enthalpy_of_reaction_ref": 68.83242245751899, - "enthalpy_of_reaction_abs_error": 0.32670151226921007 - }, - "003208": { - "activation_energy_pred": 85.88027328517637, - "activation_energy_ref": 87.90425508111366, - "activation_energy_abs_error": 2.0239817959372886, - "enthalpy_of_reaction_pred": 56.26638594546239, - "enthalpy_of_reaction_ref": 54.55158596392721, - "enthalpy_of_reaction_abs_error": 1.7147999815351795 - }, - "009732": { - "activation_energy_pred": 58.37201215553796, - "activation_energy_ref": 59.21565833003842, - "activation_energy_abs_error": 0.8436461745004635, - "enthalpy_of_reaction_pred": 49.22886518982705, - "enthalpy_of_reaction_ref": 41.89897516320343, - "enthalpy_of_reaction_abs_error": 7.329890026623616 - }, - "005762": { - "activation_energy_pred": 92.23093201505253, - "activation_energy_ref": 91.97943097446114, - "activation_energy_abs_error": 0.25150104059139267, - "enthalpy_of_reaction_pred": 65.03795181529131, - "enthalpy_of_reaction_ref": 48.64502800462651, - "enthalpy_of_reaction_abs_error": 16.392923810664797 - }, - "000210": { - "activation_energy_pred": 51.19937100139214, - "activation_energy_ref": 53.7448323914432, - "activation_energy_abs_error": 2.5454613900510594, - "enthalpy_of_reaction_pred": 44.97257263681968, - "enthalpy_of_reaction_ref": 45.71991692020674, - "enthalpy_of_reaction_abs_error": 0.7473442833870649 - }, - "002547": { - "activation_energy_pred": 57.4261693659937, - "activation_energy_ref": 61.79166388118756, - "activation_energy_abs_error": 4.365494515193859, - "enthalpy_of_reaction_pred": 20.572080672864104, - "enthalpy_of_reaction_ref": 20.99511043660459, - "enthalpy_of_reaction_abs_error": 0.4230297637404874 - }, - "003495": { - "activation_energy_pred": 49.34146552189486, - "activation_energy_ref": 48.76683292290545, - "activation_energy_abs_error": 0.5746325989894103, - "enthalpy_of_reaction_pred": 19.434817318746354, - "enthalpy_of_reaction_ref": 20.011931201413972, - "enthalpy_of_reaction_abs_error": 0.5771138826676179 - }, - "007809": { - "activation_energy_pred": 82.04060196090722, - "activation_energy_ref": 86.25617712267558, - "activation_energy_abs_error": 4.215575161768356, - "enthalpy_of_reaction_pred": 19.97529891281738, - "enthalpy_of_reaction_ref": 22.51992119147326, - "enthalpy_of_reaction_abs_error": 2.544622278655879 - }, - "009993": { - "activation_energy_pred": 54.813841661496554, - "activation_energy_ref": 55.66633096410078, - "activation_energy_abs_error": 0.8524893026042264, - "enthalpy_of_reaction_pred": 35.51414474126068, - "enthalpy_of_reaction_ref": 35.52717253519222, - "enthalpy_of_reaction_abs_error": 0.013027793931541964 - }, - "011150": { - "activation_energy_pred": 56.81812757271109, - "activation_energy_ref": 58.92892183965887, - "activation_energy_abs_error": 2.110794266947778, - "enthalpy_of_reaction_pred": 48.53074313089019, - "enthalpy_of_reaction_ref": 46.79902697648504, - "enthalpy_of_reaction_abs_error": 1.7317161544051487 - }, - "010082": { - "activation_energy_pred": 81.34247990194126, - "activation_energy_ref": 84.43988477651146, - "activation_energy_abs_error": 3.097404874570202, - "enthalpy_of_reaction_pred": 49.949507315206574, - "enthalpy_of_reaction_ref": 51.63533374416875, - "enthalpy_of_reaction_abs_error": 1.685826428962173 - }, - "008841": { - "activation_energy_pred": 115.39282032602932, - "activation_energy_ref": 119.92920895369025, - "activation_energy_abs_error": 4.536388627660926, - "enthalpy_of_reaction_pred": 63.41650703319465, - "enthalpy_of_reaction_ref": 56.972121844271896, - "enthalpy_of_reaction_abs_error": 6.444385188922752 - }, - "007035": { - "activation_energy_pred": 73.91085798398126, - "activation_energy_ref": 74.13731280888896, - "activation_energy_abs_error": 0.2264548249077052, - "enthalpy_of_reaction_pred": 49.13878492414369, - "enthalpy_of_reaction_ref": 46.03344404808013, - "enthalpy_of_reaction_abs_error": 3.105340876063565 - }, - "002775": { - "activation_energy_pred": 119.41265218163608, - "activation_energy_ref": 123.34104253555415, - "activation_energy_abs_error": 3.9283903539180756, - "enthalpy_of_reaction_pred": 120.40353510403656, - "enthalpy_of_reaction_ref": 114.62404877325753, - "enthalpy_of_reaction_abs_error": 5.7794863307790365 - }, - "011362": { - "activation_energy_pred": 73.16769579221727, - "activation_energy_ref": 75.71710318082478, - "activation_energy_abs_error": 2.5494073886075057, - "enthalpy_of_reaction_pred": 10.832151947077364, - "enthalpy_of_reaction_ref": 12.31466953913332, - "enthalpy_of_reaction_abs_error": 1.482517592055956 - }, - "007207": { - "activation_energy_pred": 40.08571822408703, - "activation_energy_ref": 30.111131560232025, - "activation_energy_abs_error": 9.974586663855007, - "enthalpy_of_reaction_pred": 1.598924715683097, - "enthalpy_of_reaction_ref": 2.277206321101403, - "enthalpy_of_reaction_abs_error": 0.6782816054183058 - }, - "004482": { - "activation_energy_pred": 68.02186061567045, - "activation_energy_ref": 69.64394629409071, - "activation_energy_abs_error": 1.6220856784202624, - "enthalpy_of_reaction_pred": 61.89640254995902, - "enthalpy_of_reaction_ref": 63.47754752697074, - "enthalpy_of_reaction_abs_error": 1.5811449770117179 - }, - "005550": { - "activation_energy_pred": 80.8920785735827, - "activation_energy_ref": 82.75181043249904, - "activation_energy_abs_error": 1.8597318589163478, - "enthalpy_of_reaction_pred": 72.15429280340322, - "enthalpy_of_reaction_ref": 69.99021673962125, - "enthalpy_of_reaction_abs_error": 2.1640760637819767 - }, - "000022": { - "activation_energy_pred": 95.66524214381934, - "activation_energy_ref": 101.62989869734156, - "activation_energy_abs_error": 5.964656553522218, - "enthalpy_of_reaction_pred": 73.2127359250444, - "enthalpy_of_reaction_ref": 71.93460579036037, - "enthalpy_of_reaction_abs_error": 1.2781301346840337 - }, - "002311": { - "activation_energy_pred": 74.53015981047065, - "activation_energy_ref": 76.50872731214622, - "activation_energy_abs_error": 1.9785675016755704, - "enthalpy_of_reaction_pred": 38.59939384050085, - "enthalpy_of_reaction_ref": 38.254617766011506, - "enthalpy_of_reaction_abs_error": 0.3447760744893458 - }, - "007663": { - "activation_energy_pred": 51.638512296573026, - "activation_energy_ref": 48.02632520944462, - "activation_energy_abs_error": 3.6121870871284045, - "enthalpy_of_reaction_pred": 30.51468999646022, - "enthalpy_of_reaction_ref": 29.621998987335246, - "enthalpy_of_reaction_abs_error": 0.8926910091249738 - }, - "011706": { - "activation_energy_pred": 65.8374141731183, - "activation_energy_ref": 66.95854915384552, - "activation_energy_abs_error": 1.12113498072722, - "enthalpy_of_reaction_pred": 54.65620119657251, - "enthalpy_of_reaction_ref": 48.72972722232225, - "enthalpy_of_reaction_abs_error": 5.926473974250257 - }, - "005134": { - "activation_energy_pred": 66.5805763649405, - "activation_energy_ref": 68.07259197099484, - "activation_energy_abs_error": 1.4920156060543377, - "enthalpy_of_reaction_pred": 68.92266327241668, - "enthalpy_of_reaction_ref": 67.46684511238709, - "enthalpy_of_reaction_abs_error": 1.4558181600295939 - }, - "005908": { - "activation_energy_pred": 94.96712008485338, - "activation_energy_ref": 97.5432419537974, - "activation_energy_abs_error": 2.5761218689440284, - "enthalpy_of_reaction_pred": 74.1360586481751, - "enthalpy_of_reaction_ref": 79.67837086031795, - "enthalpy_of_reaction_abs_error": 5.5423122121428605 - }, - "001594": { - "activation_energy_pred": 111.08022760695894, - "activation_energy_ref": 113.81606816878775, - "activation_energy_abs_error": 2.735840561828809, - "enthalpy_of_reaction_pred": 40.26587875545374, - "enthalpy_of_reaction_ref": 37.18635678343708, - "enthalpy_of_reaction_abs_error": 3.079521972016664 - }, - "000446": { - "activation_energy_pred": 94.3365582251572, - "activation_energy_ref": 96.51699404671672, - "activation_energy_abs_error": 2.180435821559513, - "enthalpy_of_reaction_pred": 68.46100191082223, - "enthalpy_of_reaction_ref": 65.86937108493294, - "enthalpy_of_reaction_abs_error": 2.591630825889297 - }, - "005306": { - "activation_energy_pred": 92.24219204825931, - "activation_energy_ref": 79.46770338734495, - "activation_energy_abs_error": 12.774488660914358, - "enthalpy_of_reaction_pred": 95.95800300725386, - "enthalpy_of_reaction_ref": 78.16568478030968, - "enthalpy_of_reaction_abs_error": 17.79231822694419 - }, - "000674": { - "activation_energy_pred": 98.64915094419848, - "activation_energy_ref": 101.96089857482002, - "activation_energy_abs_error": 3.3117476306215394, - "enthalpy_of_reaction_pred": 22.407466085947817, - "enthalpy_of_reaction_ref": 22.876395630912157, - "enthalpy_of_reaction_abs_error": 0.4689295449643396 - }, - "008419": { - "activation_energy_pred": 64.94787154960795, - "activation_energy_ref": 66.09146010832046, - "activation_energy_abs_error": 1.1435885587125085, - "enthalpy_of_reaction_pred": 29.81656793746515, - "enthalpy_of_reaction_ref": 30.676686877734028, - "enthalpy_of_reaction_abs_error": 0.860118940268876 - }, - "002123": { - "activation_energy_pred": 81.88296149598318, - "activation_energy_ref": 91.70419158674486, - "activation_energy_abs_error": 9.821230090761674, - "enthalpy_of_reaction_pred": 79.79985535232117, - "enthalpy_of_reaction_ref": 67.14952556842763, - "enthalpy_of_reaction_abs_error": 12.65032978389354 - }, - "007451": { - "activation_energy_pred": 59.76825627346989, - "activation_energy_ref": 58.58337742253207, - "activation_energy_abs_error": 1.184878850937821, - "enthalpy_of_reaction_pred": 0.6080417933117133, - "enthalpy_of_reaction_ref": 1.8378322355856653, - "enthalpy_of_reaction_abs_error": 1.229790442273952 - }, - "006583": { - "activation_energy_pred": 88.99930248406599, - "activation_energy_ref": 95.41226811337401, - "activation_energy_abs_error": 6.412965629308019, - "enthalpy_of_reaction_pred": 62.2792436790769, - "enthalpy_of_reaction_ref": 58.777355654136045, - "enthalpy_of_reaction_abs_error": 3.501888024940854 - }, - "011534": { - "activation_energy_pred": 116.99174504171242, - "activation_energy_ref": 119.02710883421241, - "activation_energy_abs_error": 2.035363792499993, - "enthalpy_of_reaction_pred": 36.7302283278259, - "enthalpy_of_reaction_ref": 39.24678852141369, - "enthalpy_of_reaction_abs_error": 2.516560193587793 - }, - "003237": { - "activation_energy_pred": 118.92847075362806, - "activation_energy_ref": 123.90690163036925, - "activation_energy_abs_error": 4.978430876741186, - "enthalpy_of_reaction_pred": 54.11571960253059, - "enthalpy_of_reaction_ref": 52.10956434821128, - "enthalpy_of_reaction_abs_error": 2.00615525431931 - }, - "007697": { - "activation_energy_pred": 68.75376277425676, - "activation_energy_ref": 71.93239130949951, - "activation_energy_abs_error": 3.1786285352427512, - "enthalpy_of_reaction_pred": -2.2069665089657065, - "enthalpy_of_reaction_ref": -1.2530703598458786, - "enthalpy_of_reaction_abs_error": 0.9538961491198279 - }, - "010620": { - "activation_energy_pred": 85.03577079449315, - "activation_energy_ref": 87.68511384603335, - "activation_energy_abs_error": 2.6493430515401997, - "enthalpy_of_reaction_pred": 21.95706475758925, - "enthalpy_of_reaction_ref": 23.296758062555455, - "enthalpy_of_reaction_abs_error": 1.3396933049662039 - }, - "006745": { - "activation_energy_pred": 53.3725574107375, - "activation_energy_ref": 56.953944778011646, - "activation_energy_abs_error": 3.5813873672741465, - "enthalpy_of_reaction_pred": 40.82888041588012, - "enthalpy_of_reaction_ref": 41.2597617196152, - "enthalpy_of_reaction_abs_error": 0.4308813037350774 - }, - "004012": { - "activation_energy_pred": 70.73552861905773, - "activation_energy_ref": 72.12794383673463, - "activation_energy_abs_error": 1.3924152176768985, - "enthalpy_of_reaction_pred": 17.00265014564502, - "enthalpy_of_reaction_ref": 18.496404888137477, - "enthalpy_of_reaction_abs_error": 1.493754742492456 - }, - "001560": { - "activation_energy_pred": 84.37142883517663, - "activation_energy_ref": 84.49282078357646, - "activation_energy_abs_error": 0.12139194839983247, - "enthalpy_of_reaction_pred": 11.642874338140246, - "enthalpy_of_reaction_ref": 8.910066058451775, - "enthalpy_of_reaction_abs_error": 2.73280827968847 - }, - "004220": { - "activation_energy_pred": 78.54999166610651, - "activation_energy_ref": 79.7466961601458, - "activation_energy_abs_error": 1.1967044940392952, - "enthalpy_of_reaction_pred": 71.89531203955994, - "enthalpy_of_reaction_ref": 73.62447387014981, - "enthalpy_of_reaction_abs_error": 1.7291618305898737 - }, - "001752": { - "activation_energy_pred": 88.83040198596427, - "activation_energy_ref": 89.93228668635129, - "activation_energy_abs_error": 1.1018847003870178, - "enthalpy_of_reaction_pred": 38.23907277782564, - "enthalpy_of_reaction_ref": 36.2104740398936, - "enthalpy_of_reaction_abs_error": 2.028598737932043 - }, - "000680": { - "activation_energy_pred": 95.96926304046065, - "activation_energy_ref": 97.4524001716054, - "activation_energy_abs_error": 1.4831371311447583, - "enthalpy_of_reaction_pred": 22.497546351631172, - "enthalpy_of_reaction_ref": 23.436077208956704, - "enthalpy_of_reaction_abs_error": 0.9385308573255315 - }, - "003005": { - "activation_energy_pred": 92.65881327699753, - "activation_energy_ref": 94.33732685339055, - "activation_energy_abs_error": 1.6785135763930157, - "enthalpy_of_reaction_pred": 67.78539991829894, - "enthalpy_of_reaction_ref": 67.60444927541539, - "enthalpy_of_reaction_abs_error": 0.1809506428835448 - }, - "010412": { - "activation_energy_pred": 98.93065177442622, - "activation_energy_ref": 100.543573349074, - "activation_energy_abs_error": 1.6129215746477712, - "enthalpy_of_reaction_pred": 39.36507609873661, - "enthalpy_of_reaction_ref": 40.37416779692285, - "enthalpy_of_reaction_abs_error": 1.0090916981862392 - }, - "003839": { - "activation_energy_pred": 67.75161981867859, - "activation_energy_ref": 68.86638464950374, - "activation_energy_abs_error": 1.1147648308251519, - "enthalpy_of_reaction_pred": 56.72804730702774, - "enthalpy_of_reaction_ref": 54.25769128499087, - "enthalpy_of_reaction_abs_error": 2.470356022036867 - }, - "006577": { - "activation_energy_pred": 90.46310680126771, - "activation_energy_ref": 92.69553572384757, - "activation_energy_abs_error": 2.2324289225798566, - "enthalpy_of_reaction_pred": 62.26798364587012, - "enthalpy_of_reaction_ref": 61.1411927297886, - "enthalpy_of_reaction_abs_error": 1.126790916081518 - }, - "004644": { - "activation_energy_pred": 90.17034593780409, - "activation_energy_ref": 92.29455260379473, - "activation_energy_abs_error": 2.1242066659906413, - "enthalpy_of_reaction_pred": 76.95106695042341, - "enthalpy_of_reaction_ref": 71.37075190199539, - "enthalpy_of_reaction_abs_error": 5.5803150484280195 - }, - "005796": { - "activation_energy_pred": 105.72045179945417, - "activation_energy_ref": 109.68512814605492, - "activation_energy_abs_error": 3.964676346600754, - "enthalpy_of_reaction_pred": 68.46100191082223, - "enthalpy_of_reaction_ref": 68.95447737551876, - "enthalpy_of_reaction_abs_error": 0.49347546469653025 - }, - "001336": { - "activation_energy_pred": 72.87493492875365, - "activation_energy_ref": 75.36406968944357, - "activation_energy_abs_error": 2.4891347606899217, - "enthalpy_of_reaction_pred": 27.406920830748277, - "enthalpy_of_reaction_ref": 28.70362597896019, - "enthalpy_of_reaction_abs_error": 1.2967051482119132 - }, - "003461": { - "activation_energy_pred": 62.31302377869724, - "activation_energy_ref": 66.34093828784535, - "activation_energy_abs_error": 4.027914509148104, - "enthalpy_of_reaction_pred": 35.1313036121137, - "enthalpy_of_reaction_ref": 36.1703224084049, - "enthalpy_of_reaction_abs_error": 1.0390187962912023 - }, - "008089": { - "activation_energy_pred": 81.77036116388626, - "activation_energy_ref": 77.1944148587645, - "activation_energy_abs_error": 4.575946305121761, - "enthalpy_of_reaction_pred": 39.6127968293149, - "enthalpy_of_reaction_ref": 39.243362382490886, - "enthalpy_of_reaction_abs_error": 0.36943444682401605 - }, - "006113": { - "activation_energy_pred": 88.10975986055564, - "activation_energy_ref": 77.00343593413709, - "activation_energy_abs_error": 11.106323926418554, - "enthalpy_of_reaction_pred": 34.29806115466636, - "enthalpy_of_reaction_ref": 32.009030067303684, - "enthalpy_of_reaction_abs_error": 2.289031087362673 - }, - "009967": { - "activation_energy_pred": 62.650824774987996, - "activation_energy_ref": 59.94131383608328, - "activation_energy_abs_error": 2.709510938904714, - "enthalpy_of_reaction_pred": 30.221929133025697, - "enthalpy_of_reaction_ref": 25.497860853298334, - "enthalpy_of_reaction_abs_error": 4.724068279727362 - }, - "010076": { - "activation_energy_pred": 79.13551339297555, - "activation_energy_ref": 81.24499501718674, - "activation_energy_abs_error": 2.1094816242111847, - "enthalpy_of_reaction_pred": 44.20689037858392, - "enthalpy_of_reaction_ref": 44.16931307964842, - "enthalpy_of_reaction_abs_error": 0.03757729893550277 - }, - "002781": { - "activation_energy_pred": 50.26478824505466, - "activation_energy_ref": 52.623846495960606, - "activation_energy_abs_error": 2.359058250905946, - "enthalpy_of_reaction_pred": 26.843919170292793, - "enthalpy_of_reaction_ref": 29.78389730420895, - "enthalpy_of_reaction_abs_error": 2.9399781339161564 - }, - "009369": { - "activation_energy_pred": 113.11829361779382, - "activation_energy_ref": 100.41841169449617, - "activation_energy_abs_error": 12.699881923297653, - "enthalpy_of_reaction_pred": 81.68028089820291, - "enthalpy_of_reaction_ref": 78.93927039948176, - "enthalpy_of_reaction_abs_error": 2.7410104987211525 - }, - "003653": { - "activation_energy_pred": 72.965015194437, - "activation_energy_ref": 93.3148135060037, - "activation_energy_abs_error": 20.3497983115667, - "enthalpy_of_reaction_pred": 0.810722391033778, - "enthalpy_of_reaction_ref": 0.8639006699668244, - "enthalpy_of_reaction_abs_error": 0.053178278933046386 - }, - "011396": { - "activation_energy_pred": 86.13925404899055, - "activation_energy_ref": 88.39301416042144, - "activation_energy_abs_error": 2.2537601114308927, - "enthalpy_of_reaction_pred": 64.13714915857418, - "enthalpy_of_reaction_ref": 61.71668497315841, - "enthalpy_of_reaction_abs_error": 2.420464185415767 - }, - "006321": { - "activation_energy_pred": 62.17790338018676, - "activation_energy_ref": 63.618394282326335, - "activation_energy_abs_error": 1.4404909021395724, - "enthalpy_of_reaction_pred": 49.65674645177205, - "enthalpy_of_reaction_ref": 46.48552589022438, - "enthalpy_of_reaction_abs_error": 3.1712205615476705 - }, - "010244": { - "activation_energy_pred": 91.74675058710272, - "activation_energy_ref": 93.5726996845915, - "activation_energy_abs_error": 1.825949097488774, - "enthalpy_of_reaction_pred": 49.138784924172796, - "enthalpy_of_reaction_ref": 52.53355560431373, - "enthalpy_of_reaction_abs_error": 3.3947706801409367 - }, - "004476": { - "activation_energy_pred": 101.14887831659871, - "activation_energy_ref": 106.50076674023876, - "activation_energy_abs_error": 5.351888423640048, - "enthalpy_of_reaction_pred": 38.77955437186756, - "enthalpy_of_reaction_ref": 41.87867987601203, - "enthalpy_of_reaction_abs_error": 3.0991255041444674 - }, - "001938": { - "activation_energy_pred": 79.15803345941822, - "activation_energy_ref": 81.23894174722955, - "activation_energy_abs_error": 2.080908287811326, - "enthalpy_of_reaction_pred": 45.40045389876468, - "enthalpy_of_reaction_ref": 46.90363662978052, - "enthalpy_of_reaction_abs_error": 1.5031827310158405 - }, - "001104": { - "activation_energy_pred": 81.24113960308023, - "activation_energy_ref": 84.79309196252143, - "activation_energy_abs_error": 3.551952359441202, - "enthalpy_of_reaction_pred": -3.7721111250284594, - "enthalpy_of_reaction_ref": -2.3484479711332824, - "enthalpy_of_reaction_abs_error": 1.423663153895177 - }, - "008246": { - "activation_energy_pred": 70.30764735711273, - "activation_energy_ref": 71.12120243743993, - "activation_energy_abs_error": 0.8135550803272054, - "enthalpy_of_reaction_pred": 38.21655271141208, - "enthalpy_of_reaction_ref": 31.846432955848286, - "enthalpy_of_reaction_abs_error": 6.370119755563792 - }, - "009394": { - "activation_energy_pred": 74.5639399101201, - "activation_energy_ref": 75.26411923105479, - "activation_energy_abs_error": 0.7001793209346943, - "enthalpy_of_reaction_pred": 31.843373915093252, - "enthalpy_of_reaction_ref": 28.08172037548502, - "enthalpy_of_reaction_abs_error": 3.7616535396082327 - }, - "005559": { - "activation_energy_pred": 82.15320229297504, - "activation_energy_ref": 79.69051843931084, - "activation_energy_abs_error": 2.4626838536642026, - "enthalpy_of_reaction_pred": 79.83363545194152, - "enthalpy_of_reaction_ref": 77.27740806652582, - "enthalpy_of_reaction_abs_error": 2.5562273854156956 - }, - "000817": { - "activation_energy_pred": 87.42289783482556, - "activation_energy_ref": 91.92905846901704, - "activation_energy_abs_error": 4.506160634191474, - "enthalpy_of_reaction_pred": 87.91833929604036, - "enthalpy_of_reaction_ref": 86.62825728295138, - "enthalpy_of_reaction_abs_error": 1.290082013088977 - }, - "000219": { - "activation_energy_pred": 133.38635339401662, - "activation_energy_ref": 134.3312344023434, - "activation_energy_abs_error": 0.9448810083267745, - "enthalpy_of_reaction_pred": 26.776358971023, - "enthalpy_of_reaction_ref": 26.101468783133896, - "enthalpy_of_reaction_abs_error": 0.6748901878891047 - }, - "008074": { - "activation_energy_pred": 91.36390945798485, - "activation_energy_ref": 91.38865034180344, - "activation_energy_abs_error": 0.02474088381859474, - "enthalpy_of_reaction_pred": 16.529728750843788, - "enthalpy_of_reaction_ref": 14.672842902742559, - "enthalpy_of_reaction_abs_error": 1.8568858481012285 - }, - "007800": { - "activation_energy_pred": 65.3532327451685, - "activation_energy_ref": 69.18580390288844, - "activation_energy_abs_error": 3.83257115771994, - "enthalpy_of_reaction_pred": 37.49591058603255, - "enthalpy_of_reaction_ref": 38.931413378188154, - "enthalpy_of_reaction_abs_error": 1.435502792155603 - }, - "008848": { - "activation_energy_pred": 79.2931538578996, - "activation_energy_ref": 82.73866028166958, - "activation_energy_abs_error": 3.4455064237699844, - "enthalpy_of_reaction_pred": 15.876646824704949, - "enthalpy_of_reaction_ref": 14.989504063792992, - "enthalpy_of_reaction_abs_error": 0.8871427609119564 - }, - "011159": { - "activation_energy_pred": 65.66851367498748, - "activation_energy_ref": 70.34016514351242, - "activation_energy_abs_error": 4.671651468524942, - "enthalpy_of_reaction_pred": 50.07336768051027, - "enthalpy_of_reaction_ref": 53.410826053324854, - "enthalpy_of_reaction_abs_error": 3.337458372814581 - }, - "008410": { - "activation_energy_pred": 93.21055490424624, - "activation_energy_ref": 97.64892985654296, - "activation_energy_abs_error": 4.438374952296726, - "enthalpy_of_reaction_pred": 21.303982831450412, - "enthalpy_of_reaction_ref": 21.670019190612948, - "enthalpy_of_reaction_abs_error": 0.3660363591625355 - }, - "002916": { - "activation_energy_pred": 82.19824242583127, - "activation_energy_ref": 85.55404154938878, - "activation_energy_abs_error": 3.3557991235575173, - "enthalpy_of_reaction_pred": 63.95698862723657, - "enthalpy_of_reaction_ref": 63.53462817121181, - "enthalpy_of_reaction_abs_error": 0.42236045602476224 - }, - "007458": { - "activation_energy_pred": 98.36765011399984, - "activation_energy_ref": 100.34484436895582, - "activation_energy_abs_error": 1.9771942549559753, - "enthalpy_of_reaction_pred": 70.66796841981704, - "enthalpy_of_reaction_ref": 57.7877716809453, - "enthalpy_of_reaction_abs_error": 12.880196738871746 - }, - "002318": { - "activation_energy_pred": 84.9456905288389, - "activation_energy_ref": 85.11463753166026, - "activation_energy_abs_error": 0.1689470028213691, - "enthalpy_of_reaction_pred": 24.558132428850513, - "enthalpy_of_reaction_ref": 26.603430912306067, - "enthalpy_of_reaction_abs_error": 2.0452984834555537 - }, - "008622": { - "activation_energy_pred": 63.799348162312526, - "activation_energy_ref": 66.30483233527048, - "activation_energy_abs_error": 2.5054841729579493, - "enthalpy_of_reaction_pred": 40.80636034949566, - "enthalpy_of_reaction_ref": 41.89707004450611, - "enthalpy_of_reaction_abs_error": 1.090709695010446 - }, - "005901": { - "activation_energy_pred": 88.79662188634393, - "activation_energy_ref": 92.09754005030845, - "activation_energy_abs_error": 3.300918163964525, - "enthalpy_of_reaction_pred": 9.604808327305363, - "enthalpy_of_reaction_ref": 10.664433450234355, - "enthalpy_of_reaction_abs_error": 1.059625122928992 - }, - "004229": { - "activation_energy_pred": 89.43844377921778, - "activation_energy_ref": 92.09490463612019, - "activation_energy_abs_error": 2.656460856902413, - "enthalpy_of_reaction_pred": 23.105588144884678, - "enthalpy_of_reaction_ref": 23.21240748919081, - "enthalpy_of_reaction_abs_error": 0.10681934430613182 - }, - "000689": { - "activation_energy_pred": 99.13333237217739, - "activation_energy_ref": 101.1597399393504, - "activation_energy_abs_error": 2.0264075671730097, - "enthalpy_of_reaction_pred": 66.40041583357379, - "enthalpy_of_reaction_ref": 55.01631387855741, - "enthalpy_of_reaction_abs_error": 11.384101955016376 - }, - "009536": { - "activation_energy_pred": 80.62183777656173, - "activation_energy_ref": 84.21675929572666, - "activation_energy_abs_error": 3.5949215191649273, - "enthalpy_of_reaction_pred": -3.850931357475929, - "enthalpy_of_reaction_ref": -2.6267585156019777, - "enthalpy_of_reaction_abs_error": 1.2241728418739513 - }, - "003830": { - "activation_energy_pred": 68.31462147913408, - "activation_energy_ref": 69.54831278696656, - "activation_energy_abs_error": 1.233691307832487, - "enthalpy_of_reaction_pred": 40.40099915396422, - "enthalpy_of_reaction_ref": 37.49598682660144, - "enthalpy_of_reaction_abs_error": 2.9050123273627833 - }, - "009704": { - "activation_energy_pred": 97.4105472912197, - "activation_energy_ref": 98.57524826406734, - "activation_energy_abs_error": 1.1647009728476405, - "enthalpy_of_reaction_pred": 85.41861192361102, - "enthalpy_of_reaction_ref": 88.47680788193247, - "enthalpy_of_reaction_abs_error": 3.0581959583214484 - }, - "010629": { - "activation_energy_pred": 109.47004285806906, - "activation_energy_ref": 105.87873645065702, - "activation_energy_abs_error": 3.5913064074120484, - "enthalpy_of_reaction_pred": 36.2347868666111, - "enthalpy_of_reaction_ref": 36.90093693335075, - "enthalpy_of_reaction_abs_error": 0.6661500667396467 - }, - "004827": { - "activation_energy_pred": 59.081394247710705, - "activation_energy_ref": 61.86697311021271, - "activation_energy_abs_error": 2.785578862502007, - "enthalpy_of_reaction_pred": 16.766189448244404, - "enthalpy_of_reaction_ref": 18.81393709513941, - "enthalpy_of_reaction_abs_error": 2.0477476468950044 - }, - "001569": { - "activation_energy_pred": 107.75851781031815, - "activation_energy_ref": 109.25161029250012, - "activation_energy_abs_error": 1.4930924821819644, - "enthalpy_of_reaction_pred": 57.66263006339432, - "enthalpy_of_reaction_ref": 44.04970249917824, - "enthalpy_of_reaction_abs_error": 13.61292756421608 - }, - "009360": { - "activation_energy_pred": 69.91354619478807, - "activation_energy_ref": 72.07676278537838, - "activation_energy_abs_error": 2.1632165905903094, - "enthalpy_of_reaction_pred": 43.18222735659219, - "enthalpy_of_reaction_ref": 39.047381893818965, - "enthalpy_of_reaction_abs_error": 4.134845462773228 - }, - "002788": { - "activation_energy_pred": 79.83363545194152, - "activation_energy_ref": 81.11376158110215, - "activation_energy_abs_error": 1.2801261291606352, - "enthalpy_of_reaction_pred": 13.264319120207801, - "enthalpy_of_reaction_ref": 14.19101654784754, - "enthalpy_of_reaction_abs_error": 0.9266974276397377 - }, - "006328": { - "activation_energy_pred": 86.58965537734912, - "activation_energy_ref": 87.05205921945162, - "activation_energy_abs_error": 0.4624038421025034, - "enthalpy_of_reaction_pred": 72.46957373325131, - "enthalpy_of_reaction_ref": 73.48019790116814, - "enthalpy_of_reaction_abs_error": 1.0106241679168306 - }, - "001931": { - "activation_energy_pred": 66.68191666383063, - "activation_energy_ref": 67.83534263292677, - "activation_energy_abs_error": 1.1534259690961335, - "enthalpy_of_reaction_pred": 18.35385413072072, - "enthalpy_of_reaction_ref": 16.892756104964064, - "enthalpy_of_reaction_abs_error": 1.4610980257566553 - }, - "008080": { - "activation_energy_pred": 70.80308881829842, - "activation_energy_ref": 72.0222819756018, - "activation_energy_abs_error": 1.2191931573033798, - "enthalpy_of_reaction_pred": -6.643419593310682, - "enthalpy_of_reaction_ref": -6.9949175048968755, - "enthalpy_of_reaction_abs_error": 0.35149791158619337 - }, - "003468": { - "activation_energy_pred": 83.36928587956936, - "activation_energy_ref": 84.0844363149954, - "activation_energy_abs_error": 0.7151504354260396, - "enthalpy_of_reaction_pred": 52.404194554750575, - "enthalpy_of_reaction_ref": 57.93310224235756, - "enthalpy_of_reaction_abs_error": 5.5289076876069885 - }, - "010843": { - "activation_energy_pred": 74.04597838249174, - "activation_energy_ref": 76.87157975771697, - "activation_energy_abs_error": 2.825601375225233, - "enthalpy_of_reaction_pred": -6.0353778000571765, - "enthalpy_of_reaction_ref": -6.6046668044582475, - "enthalpy_of_reaction_abs_error": 0.569289004401071 - }, - "006926": { - "activation_energy_pred": 82.64864375418983, - "activation_energy_ref": 85.27009747608099, - "activation_energy_abs_error": 2.6214537218911573, - "enthalpy_of_reaction_pred": 80.50923744449392, - "enthalpy_of_reaction_ref": 38.309741333767306, - "enthalpy_of_reaction_abs_error": 42.19949611072661 - }, - "009152": { - "activation_energy_pred": 104.74082891028957, - "activation_energy_ref": 108.56283878796967, - "activation_energy_abs_error": 3.8220098776801024, - "enthalpy_of_reaction_pred": 53.687838340585586, - "enthalpy_of_reaction_ref": 49.40927898147493, - "enthalpy_of_reaction_abs_error": 4.278559359110659 - }, - "005102": { - "activation_energy_pred": 59.610615808545845, - "activation_energy_ref": 59.40157174738124, - "activation_energy_abs_error": 0.2090440611646045, - "enthalpy_of_reaction_pred": 11.192473009752575, - "enthalpy_of_reaction_ref": 10.67539936612593, - "enthalpy_of_reaction_abs_error": 0.5170736436266452 - }, - "000470": { - "activation_energy_pred": 132.2378300066921, - "activation_energy_ref": 134.51028424678952, - "activation_energy_abs_error": 2.2724542400974315, - "enthalpy_of_reaction_pred": 53.02349638126907, - "enthalpy_of_reaction_ref": 57.79886698935297, - "enthalpy_of_reaction_abs_error": 4.775370608083904 - }, - "002327": { - "activation_energy_pred": 98.10866935015656, - "activation_energy_ref": 100.64501884876518, - "activation_energy_abs_error": 2.5363494986086152, - "enthalpy_of_reaction_pred": 13.275579153414583, - "enthalpy_of_reaction_ref": 16.265020624938188, - "enthalpy_of_reaction_abs_error": 2.9894414715236053 - }, - "011730": { - "activation_energy_pred": 50.61384927452309, - "activation_energy_ref": 58.50847400390194, - "activation_energy_abs_error": 7.894624729378847, - "enthalpy_of_reaction_pred": -31.145251856156392, - "enthalpy_of_reaction_ref": -25.653458598826546, - "enthalpy_of_reaction_abs_error": 5.491793257329846 - }, - "006787": { - "activation_energy_pred": 78.82023246312747, - "activation_energy_ref": 82.22671309657744, - "activation_energy_abs_error": 3.4064806334499735, - "enthalpy_of_reaction_pred": 44.477131175633986, - "enthalpy_of_reaction_ref": 47.05855534732109, - "enthalpy_of_reaction_abs_error": 2.581424171687104 - }, - "007655": { - "activation_energy_pred": 74.72158037504414, - "activation_energy_ref": 76.13733226674958, - "activation_energy_abs_error": 1.4157518917054404, - "enthalpy_of_reaction_pred": 65.12803208097466, - "enthalpy_of_reaction_ref": 65.2514199205616, - "enthalpy_of_reaction_abs_error": 0.12338783958693966 - }, - "002115": { - "activation_energy_pred": 112.46521169165499, - "activation_energy_ref": 116.30214264220558, - "activation_energy_abs_error": 3.8369309505505953, - "enthalpy_of_reaction_pred": 26.979039568803273, - "enthalpy_of_reaction_ref": 27.76409786992008, - "enthalpy_of_reaction_abs_error": 0.7850583011168055 - }, - "002929": { - "activation_energy_pred": 91.34138939154218, - "activation_energy_ref": 94.18526813565404, - "activation_energy_abs_error": 2.843878744111862, - "enthalpy_of_reaction_pred": -13.376919452333823, - "enthalpy_of_reaction_ref": -11.78969619909185, - "enthalpy_of_reaction_abs_error": 1.587223253241973 - }, - "011502": { - "activation_energy_pred": 70.78056875188486, - "activation_energy_ref": 71.65265198872657, - "activation_energy_abs_error": 0.8720832368417177, - "enthalpy_of_reaction_pred": 54.67872126298607, - "enthalpy_of_reaction_ref": 55.56109511916293, - "enthalpy_of_reaction_abs_error": 0.882373856176855 - }, - "007467": { - "activation_energy_pred": 58.19185162420035, - "activation_energy_ref": 60.15332292421954, - "activation_energy_abs_error": 1.9614713000191841, - "enthalpy_of_reaction_pred": 62.56074450930464, - "enthalpy_of_reaction_ref": 46.50535769900307, - "enthalpy_of_reaction_abs_error": 16.05538681030157 - }, - "005330": { - "activation_energy_pred": 70.15000689218869, - "activation_energy_ref": 72.33271102656727, - "activation_energy_abs_error": 2.1827041343785822, - "enthalpy_of_reaction_pred": 12.205875998566626, - "enthalpy_of_reaction_ref": 13.844602653611219, - "enthalpy_of_reaction_abs_error": 1.638726655044593 - }, - "000642": { - "activation_energy_pred": 71.81649180711247, - "activation_energy_ref": 70.74180294421967, - "activation_energy_abs_error": 1.074688862892799, - "enthalpy_of_reaction_pred": 39.545236630074214, - "enthalpy_of_reaction_ref": 38.969656376953935, - "enthalpy_of_reaction_abs_error": 0.5755802531202789 - }, - "001790": { - "activation_energy_pred": 92.24219204828842, - "activation_energy_ref": 94.17216285181348, - "activation_energy_abs_error": 1.929970803525066, - "enthalpy_of_reaction_pred": 81.27491970270057, - "enthalpy_of_reaction_ref": 78.70580186872394, - "enthalpy_of_reaction_abs_error": 2.569117833976634 - }, - "010888": { - "activation_energy_pred": 85.0695508941426, - "activation_energy_ref": 86.32701980220736, - "activation_energy_abs_error": 1.2574689080647659, - "enthalpy_of_reaction_pred": 68.04438068211311, - "enthalpy_of_reaction_ref": 71.65561860243906, - "enthalpy_of_reaction_abs_error": 3.611237920325948 - }, - "009199": { - "activation_energy_pred": 82.33336282434175, - "activation_energy_ref": 83.55608164035948, - "activation_energy_abs_error": 1.222718816017732, - "enthalpy_of_reaction_pred": 58.597212819731794, - "enthalpy_of_reaction_ref": 48.52240406104829, - "enthalpy_of_reaction_abs_error": 10.074808758683503 - }, - "002571": { - "activation_energy_pred": 48.36184263273026, - "activation_energy_ref": 50.581533528573345, - "activation_energy_abs_error": 2.2196908958430868, - "enthalpy_of_reaction_pred": -22.520066418044735, - "enthalpy_of_reaction_ref": -18.12983639445156, - "enthalpy_of_reaction_abs_error": 4.390230023593176 - }, - "008877": { - "activation_energy_pred": 61.20954052422894, - "activation_energy_ref": 64.0886585873086, - "activation_energy_abs_error": 2.879118063079659, - "enthalpy_of_reaction_pred": 2.004285911214538, - "enthalpy_of_reaction_ref": 1.9283888774516527, - "enthalpy_of_reaction_abs_error": 0.07589703376288526 - }, - "007003": { - "activation_energy_pred": 93.0529144393513, - "activation_energy_ref": 96.8995708085422, - "activation_energy_abs_error": 3.846656369190896, - "enthalpy_of_reaction_pred": 10.224110153794754, - "enthalpy_of_reaction_ref": 7.511697328503942, - "enthalpy_of_reaction_abs_error": 2.712412825290812 - }, - "011166": { - "activation_energy_pred": 71.97413227203651, - "activation_energy_ref": 73.55524790601339, - "activation_energy_abs_error": 1.5811156339768786, - "enthalpy_of_reaction_pred": 71.89531203958904, - "enthalpy_of_reaction_ref": 71.66606412475812, - "enthalpy_of_reaction_abs_error": 0.22924791483092122 - }, - "005754": { - "activation_energy_pred": 108.27647933791741, - "activation_energy_ref": 109.95396505485405, - "activation_energy_abs_error": 1.6774857169366442, - "enthalpy_of_reaction_pred": 35.53666480767424, - "enthalpy_of_reaction_ref": 34.83636124845361, - "enthalpy_of_reaction_abs_error": 0.7003035592206288 - }, - "004686": { - "activation_energy_pred": 85.93657345121028, - "activation_energy_ref": 100.34891665430041, - "activation_energy_abs_error": 14.412343203090131, - "enthalpy_of_reaction_pred": -1.4300242175522726, - "enthalpy_of_reaction_ref": -2.316466763644712, - "enthalpy_of_reaction_abs_error": 0.8864425460924394 - }, - "000226": { - "activation_energy_pred": 85.33979169113445, - "activation_energy_ref": 88.58231211276143, - "activation_energy_abs_error": 3.2425204216269776, - "enthalpy_of_reaction_pred": 23.105588144884678, - "enthalpy_of_reaction_ref": 22.431893538159784, - "enthalpy_of_reaction_abs_error": 0.6736946067248937 - }, - "005566": { - "activation_energy_pred": 81.59020063254866, - "activation_energy_ref": 82.44981109246146, - "activation_energy_abs_error": 0.8596104599128012, - "enthalpy_of_reaction_pred": 42.02244393606088, - "enthalpy_of_reaction_ref": 43.184146020008484, - "enthalpy_of_reaction_abs_error": 1.1617020839476027 - }, - "000828": { - "activation_energy_pred": 58.518392587284325, - "activation_energy_ref": 71.04729751183186, - "activation_energy_abs_error": 12.528904924547533, - "enthalpy_of_reaction_pred": 14.288982142257737, - "enthalpy_of_reaction_ref": 17.647554593189852, - "enthalpy_of_reaction_abs_error": 3.3585724509321153 - }, - "000014": { - "activation_energy_pred": 62.33554384513991, - "activation_energy_ref": 64.00005036237417, - "activation_energy_abs_error": 1.6645065172342584, - "enthalpy_of_reaction_pred": 40.94148074800614, - "enthalpy_of_reaction_ref": 42.78691747729317, - "enthalpy_of_reaction_abs_error": 1.8454367292870302 - }, - "008279": { - "activation_energy_pred": 90.46310680123861, - "activation_energy_ref": 91.26910389278783, - "activation_energy_abs_error": 0.8059970915492158, - "enthalpy_of_reaction_pred": 13.827320780663285, - "enthalpy_of_reaction_ref": 13.546864604810253, - "enthalpy_of_reaction_abs_error": 0.2804561758530326 - }, - "003691": { - "activation_energy_pred": 64.94787154960795, - "activation_energy_ref": 65.75226909897174, - "activation_energy_abs_error": 0.8043975493637845, - "enthalpy_of_reaction_pred": 55.07282242531073, - "enthalpy_of_reaction_ref": 56.229214032617165, - "enthalpy_of_reaction_abs_error": 1.156391607306432 - }, - "002743": { - "activation_energy_pred": 93.97623716245289, - "activation_energy_ref": 96.41173925090698, - "activation_energy_abs_error": 2.4355020884540863, - "enthalpy_of_reaction_pred": 75.31836213511997, - "enthalpy_of_reaction_ref": 74.6031890658196, - "enthalpy_of_reaction_abs_error": 0.7151730693003628 - }, - "007231": { - "activation_energy_pred": 75.9151438951958, - "activation_energy_ref": 77.07614984680549, - "activation_energy_abs_error": 1.1610059516096953, - "enthalpy_of_reaction_pred": 3.850931357475929, - "enthalpy_of_reaction_ref": 5.127282272645971, - "enthalpy_of_reaction_abs_error": 1.2763509151700418 - }, - "010286": { - "activation_energy_pred": 85.86901325196959, - "activation_energy_ref": 87.11863772117067, - "activation_energy_abs_error": 1.2496244692010805, - "enthalpy_of_reaction_pred": 57.38112923313747, - "enthalpy_of_reaction_ref": 57.682538157794625, - "enthalpy_of_reaction_abs_error": 0.30140892465715297 - }, - "011354": { - "activation_energy_pred": 82.36714292396209, - "activation_energy_ref": 82.97294833985507, - "activation_energy_abs_error": 0.6058054158929735, - "enthalpy_of_reaction_pred": 75.67868319779518, - "enthalpy_of_reaction_ref": 76.58845119571197, - "enthalpy_of_reaction_abs_error": 0.9097679979167879 - }, - "003457": { - "activation_energy_pred": 50.489988909248495, - "activation_energy_ref": 51.238640341500286, - "activation_energy_abs_error": 0.7486514322517905, - "enthalpy_of_reaction_pred": 37.56347078530234, - "enthalpy_of_reaction_ref": 35.79677845683182, - "enthalpy_of_reaction_abs_error": 1.7666923284705263 - }, - "006919": { - "activation_energy_pred": 72.89745499519631, - "activation_energy_ref": 74.11227116576629, - "activation_energy_abs_error": 1.214816170569975, - "enthalpy_of_reaction_pred": 6.395698862732388, - "enthalpy_of_reaction_ref": 5.99769052938791, - "enthalpy_of_reaction_abs_error": 0.39800833334447816 - }, - "002585": { - "activation_energy_pred": 72.43579363360186, - "activation_energy_ref": 73.04423627478536, - "activation_energy_abs_error": 0.6084426411835011, - "enthalpy_of_reaction_pred": -2.3420869074761868, - "enthalpy_of_reaction_ref": -2.593274485785514, - "enthalpy_of_reaction_abs_error": 0.25118757830932736 - }, - "010040": { - "activation_energy_pred": 90.282946269901, - "activation_energy_ref": 94.5421034557803, - "activation_energy_abs_error": 4.259157185879303, - "enthalpy_of_reaction_pred": 26.168317177769495, - "enthalpy_of_reaction_ref": 26.24561899920809, - "enthalpy_of_reaction_abs_error": 0.07730182143859565 - }, - "008883": { - "activation_energy_pred": 81.09475917136297, - "activation_energy_ref": 82.94197240250651, - "activation_energy_abs_error": 1.8472132311435416, - "enthalpy_of_reaction_pred": 76.41058535641059, - "enthalpy_of_reaction_ref": 77.80897803683183, - "enthalpy_of_reaction_abs_error": 1.3983926804212388 - }, - "006125": { - "activation_energy_pred": 80.13765634858282, - "activation_energy_ref": 82.13276633489295, - "activation_energy_abs_error": 1.9951099863101263, - "enthalpy_of_reaction_pred": 73.34785632355488, - "enthalpy_of_reaction_ref": 75.10273264808347, - "enthalpy_of_reaction_abs_error": 1.7548763245285954 - }, - "009951": { - "activation_energy_pred": 84.92317046242533, - "activation_energy_ref": 84.56715850241017, - "activation_energy_abs_error": 0.35601196001516655, - "enthalpy_of_reaction_pred": 7.566742316441378, - "enthalpy_of_reaction_ref": 8.118269487516955, - "enthalpy_of_reaction_abs_error": 0.5515271710755769 - }, - "011192": { - "activation_energy_pred": 53.732878473441815, - "activation_energy_ref": 55.266864346165676, - "activation_energy_abs_error": 1.5339858727238607, - "enthalpy_of_reaction_pred": 26.3484777091071, - "enthalpy_of_reaction_ref": 25.896015160746174, - "enthalpy_of_reaction_abs_error": 0.45246254836092703 - }, - "004672": { - "activation_energy_pred": 96.59982490018592, - "activation_energy_ref": 96.38947427432868, - "activation_energy_abs_error": 0.21035062585724518, - "enthalpy_of_reaction_pred": 32.27125517706736, - "enthalpy_of_reaction_ref": 33.06505191733595, - "enthalpy_of_reaction_abs_error": 0.7937967402685899 - }, - "001300": { - "activation_energy_pred": 90.0352255392936, - "activation_energy_ref": 94.43684759328607, - "activation_energy_abs_error": 4.401622053992469, - "enthalpy_of_reaction_pred": 23.78119013743708, - "enthalpy_of_reaction_ref": 23.837877220794326, - "enthalpy_of_reaction_abs_error": 0.05668708335724659 - }, - "005592": { - "activation_energy_pred": 133.90431492164498, - "activation_energy_ref": 136.01494761844515, - "activation_energy_abs_error": 2.1106326968001667, - "enthalpy_of_reaction_pred": 97.87220865278505, - "enthalpy_of_reaction_ref": 91.39362228743266, - "enthalpy_of_reaction_abs_error": 6.478586365352385 - }, - "004440": { - "activation_energy_pred": 86.91619634040399, - "activation_energy_ref": 90.01329426592565, - "activation_energy_abs_error": 3.097097925521666, - "enthalpy_of_reaction_pred": 74.620240076154, - "enthalpy_of_reaction_ref": 74.98870206993888, - "enthalpy_of_reaction_abs_error": 0.36846199378487654 - }, - "001132": { - "activation_energy_pred": 92.3773124467989, - "activation_energy_ref": 106.69928224166506, - "activation_energy_abs_error": 14.321969794866163, - "enthalpy_of_reaction_pred": -35.67178520615562, - "enthalpy_of_reaction_ref": -33.588483529369114, - "enthalpy_of_reaction_abs_error": 2.0833016767865047 - }, - "003665": { - "activation_energy_pred": 86.2293343146448, - "activation_energy_ref": 90.55231176945381, - "activation_energy_abs_error": 4.322977454809006, - "enthalpy_of_reaction_pred": 14.17638181016082, - "enthalpy_of_reaction_ref": 14.85679729830008, - "enthalpy_of_reaction_abs_error": 0.6804154881392606 - }, - "010272": { - "activation_energy_pred": 70.71300855264417, - "activation_energy_ref": 71.57424618891673, - "activation_energy_abs_error": 0.8612376362725627, - "enthalpy_of_reaction_pred": 34.162940756155876, - "enthalpy_of_reaction_ref": 35.38714913505828, - "enthalpy_of_reaction_abs_error": 1.2242083789024036 - }, - "006317": { - "activation_energy_pred": 63.348946833924856, - "activation_energy_ref": 63.76085737650283, - "activation_energy_abs_error": 0.4119105425779708, - "enthalpy_of_reaction_pred": 47.22457927861251, - "enthalpy_of_reaction_ref": 45.278115251567215, - "enthalpy_of_reaction_abs_error": 1.9464640270452946 - }, - "004024": { - "activation_energy_pred": 129.45660180409322, - "activation_energy_ref": 132.39526125736302, - "activation_energy_abs_error": 2.9386594532697927, - "enthalpy_of_reaction_pred": 53.93555907119298, - "enthalpy_of_reaction_ref": 49.725570288457675, - "enthalpy_of_reaction_abs_error": 4.209988782735309 - }, - "000484": { - "activation_energy_pred": 89.99018540649558, - "activation_energy_ref": 93.23217691190075, - "activation_energy_abs_error": 3.241991505405167, - "enthalpy_of_reaction_pred": 23.747410037816735, - "enthalpy_of_reaction_ref": 23.292687283304986, - "enthalpy_of_reaction_abs_error": 0.45472275451174937 - }, - "004818": { - "activation_energy_pred": 77.09744738214067, - "activation_energy_ref": 78.12356440068106, - "activation_energy_abs_error": 1.0261170185403898, - "enthalpy_of_reaction_pred": 77.85186960714054, - "enthalpy_of_reaction_ref": 77.10522687772755, - "enthalpy_of_reaction_abs_error": 0.7466427294129971 - }, - "001556": { - "activation_energy_pred": 91.71297048745328, - "activation_energy_ref": 94.64881212823093, - "activation_energy_abs_error": 2.935841640777653, - "enthalpy_of_reaction_pred": 79.36071405716939, - "enthalpy_of_reaction_ref": 80.34535216190852, - "enthalpy_of_reaction_abs_error": 0.9846381047391333 - }, - "003201": { - "activation_energy_pred": 56.457806510006776, - "activation_energy_ref": 58.16646290430799, - "activation_energy_abs_error": 1.7086563943012152, - "enthalpy_of_reaction_pred": 15.741526426194469, - "enthalpy_of_reaction_ref": 15.858964467450278, - "enthalpy_of_reaction_abs_error": 0.11743804125580937 - }, - "006773": { - "activation_energy_pred": 43.82404924949515, - "activation_energy_ref": 44.4766853437759, - "activation_energy_abs_error": 0.6526360942807514, - "enthalpy_of_reaction_pred": -3.1077691656828392, - "enthalpy_of_reaction_ref": -1.5587466541910544, - "enthalpy_of_reaction_abs_error": 1.5490225114917848 - }, - "010616": { - "activation_energy_pred": 71.63633127577486, - "activation_energy_ref": 73.31635888575693, - "activation_energy_abs_error": 1.6800276099820621, - "enthalpy_of_reaction_pred": 64.90283141678083, - "enthalpy_of_reaction_ref": 65.19757069894695, - "enthalpy_of_reaction_abs_error": 0.29473928216611966 - }, - "009509": { - "activation_energy_pred": 106.9928355521115, - "activation_energy_ref": 109.34213009959785, - "activation_energy_abs_error": 2.349294547486352, - "enthalpy_of_reaction_pred": 88.27866035871557, - "enthalpy_of_reaction_ref": 92.14238532705349, - "enthalpy_of_reaction_abs_error": 3.8637249683379196 - }, - "003033": { - "activation_energy_pred": 76.20790475865942, - "activation_energy_ref": 78.98389184352709, - "activation_energy_abs_error": 2.7759870848676655, - "enthalpy_of_reaction_pred": 3.197849431366194, - "enthalpy_of_reaction_ref": 3.9603154338838067, - "enthalpy_of_reaction_abs_error": 0.7624660025176127 - }, - "006541": { - "activation_energy_pred": 91.07114859455032, - "activation_energy_ref": 91.36722666714923, - "activation_energy_abs_error": 0.2960780725989025, - "enthalpy_of_reaction_pred": 29.7264876718109, - "enthalpy_of_reaction_ref": 26.395253647875506, - "enthalpy_of_reaction_abs_error": 3.3312340239353944 - }, - "010424": { - "activation_energy_pred": 70.28512729069917, - "activation_energy_ref": 73.73073362227296, - "activation_energy_abs_error": 3.4456063315737993, - "enthalpy_of_reaction_pred": -7.927063379145693, - "enthalpy_of_reaction_ref": -8.470684254541993, - "enthalpy_of_reaction_abs_error": 0.5436208753963001 - }, - "007493": { - "activation_energy_pred": 64.63259061975987, - "activation_energy_ref": 63.918383019336034, - "activation_energy_abs_error": 0.7142076004238334, - "enthalpy_of_reaction_pred": 45.558094363688724, - "enthalpy_of_reaction_ref": 38.523680954705924, - "enthalpy_of_reaction_abs_error": 7.0344134089828 - }, - "004216": { - "activation_energy_pred": 89.61860431058449, - "activation_energy_ref": 93.10014239730663, - "activation_energy_abs_error": 3.4815380867221393, - "enthalpy_of_reaction_pred": 57.797750461875694, - "enthalpy_of_reaction_ref": 60.648126174579374, - "enthalpy_of_reaction_abs_error": 2.8503757127036806 - }, - "001764": { - "activation_energy_pred": 63.81060819551931, - "activation_energy_ref": 64.43267119114171, - "activation_energy_abs_error": 0.6220629956224002, - "enthalpy_of_reaction_pred": 55.883544816373615, - "enthalpy_of_reaction_ref": 55.58635990464245, - "enthalpy_of_reaction_abs_error": 0.2971849117311649 - }, - "005798": { - "activation_energy_pred": 81.11727923774743, - "activation_energy_ref": 84.24034530521021, - "activation_energy_abs_error": 3.123066067462787, - "enthalpy_of_reaction_pred": 43.272307622246444, - "enthalpy_of_reaction_ref": 42.50823519617552, - "enthalpy_of_reaction_abs_error": 0.7640724260709248 - }, - "001338": { - "activation_energy_pred": 109.96548431925476, - "activation_energy_ref": 112.72026698864647, - "activation_energy_abs_error": 2.754782669391716, - "enthalpy_of_reaction_pred": 63.123746169760125, - "enthalpy_of_reaction_ref": 64.65503010642715, - "enthalpy_of_reaction_abs_error": 1.5312839366670232 - }, - "010844": { - "activation_energy_pred": 89.83254494154244, - "activation_energy_ref": 92.06796333359671, - "activation_energy_abs_error": 2.235418392054271, - "enthalpy_of_reaction_pred": 39.45515636439086, - "enthalpy_of_reaction_ref": 38.58885220382945, - "enthalpy_of_reaction_abs_error": 0.8663041605614126 - }, - "008087": { - "activation_energy_pred": 58.55217268690467, - "activation_energy_ref": 50.39436364904395, - "activation_energy_abs_error": 8.157809037860716, - "enthalpy_of_reaction_pred": -13.962441179173766, - "enthalpy_of_reaction_ref": -13.947839190775994, - "enthalpy_of_reaction_abs_error": 0.014601988397771493 - }, - "009155": { - "activation_energy_pred": 62.31302377869724, - "activation_energy_ref": 64.51803437661147, - "activation_energy_abs_error": 2.2050105979142245, - "enthalpy_of_reaction_pred": 2.7699681694211904, - "enthalpy_of_reaction_ref": 2.760605402989313, - "enthalpy_of_reaction_abs_error": 0.00936276643187739 - }, - "006921": { - "activation_energy_pred": 90.12530580500606, - "activation_energy_ref": 90.90102379152086, - "activation_energy_abs_error": 0.7757179865147918, - "enthalpy_of_reaction_pred": 45.963455559220165, - "enthalpy_of_reaction_ref": 46.46891621709801, - "enthalpy_of_reaction_abs_error": 0.5054606578778476 - }, - "010078": { - "activation_energy_pred": 132.37295040520257, - "activation_energy_ref": 135.3731047847541, - "activation_energy_abs_error": 3.0001543795515317, - "enthalpy_of_reaction_pred": 80.62183777656173, - "enthalpy_of_reaction_ref": 79.7828136588796, - "enthalpy_of_reaction_abs_error": 0.8390241176821291 - }, - "009969": { - "activation_energy_pred": 73.52801685489248, - "activation_energy_ref": 74.29507947806269, - "activation_energy_abs_error": 0.7670626231702045, - "enthalpy_of_reaction_pred": 11.034832544828532, - "enthalpy_of_reaction_ref": 13.12925549634383, - "enthalpy_of_reaction_abs_error": 2.0944229515152983 - }, - "009367": { - "activation_energy_pred": 97.35424712515669, - "activation_energy_ref": 92.78750551707344, - "activation_energy_abs_error": 4.566741608083248, - "enthalpy_of_reaction_pred": 93.21055490424624, - "enthalpy_of_reaction_ref": 90.09791629994288, - "enthalpy_of_reaction_abs_error": 3.1126386043033563 - }, - "011398": { - "activation_energy_pred": 91.61163018856314, - "activation_energy_ref": 94.43147234729258, - "activation_energy_abs_error": 2.8198421587294433, - "enthalpy_of_reaction_pred": 62.87602543915273, - "enthalpy_of_reaction_ref": 55.6073317725095, - "enthalpy_of_reaction_abs_error": 7.26869366664323 - }, - "001936": { - "activation_energy_pred": 95.66524214381934, - "activation_energy_ref": 98.00474334036699, - "activation_energy_abs_error": 2.339501196547644, - "enthalpy_of_reaction_pred": 30.807450859894743, - "enthalpy_of_reaction_ref": 32.651477694598725, - "enthalpy_of_reaction_abs_error": 1.8440268347039819 - }, - "004478": { - "activation_energy_pred": 96.79124546473031, - "activation_energy_ref": 101.37247323611518, - "activation_energy_abs_error": 4.581227771384874, - "enthalpy_of_reaction_pred": 15.820346658671042, - "enthalpy_of_reaction_ref": 18.16520000330638, - "enthalpy_of_reaction_abs_error": 2.3448533446353395 - }, - "009703": { - "activation_energy_pred": 69.80094586272025, - "activation_energy_ref": 72.02774419434718, - "activation_energy_abs_error": 2.2267983316269238, - "enthalpy_of_reaction_pred": 63.7543080294854, - "enthalpy_of_reaction_ref": 65.77839689821121, - "enthalpy_of_reaction_abs_error": 2.024088868725812 - }, - "003239": { - "activation_energy_pred": 134.2646359843202, - "activation_energy_ref": 137.41102480940754, - "activation_energy_abs_error": 3.1463888250873424, - "enthalpy_of_reaction_pred": 105.61911150059314, - "enthalpy_of_reaction_ref": 107.92430261531263, - "enthalpy_of_reaction_abs_error": 2.3051911147194915 - }, - "007699": { - "activation_energy_pred": 110.16816491703503, - "activation_energy_ref": 115.01597781045712, - "activation_energy_abs_error": 4.847812893422088, - "enthalpy_of_reaction_pred": 74.94678103923798, - "enthalpy_of_reaction_ref": 76.73612418706762, - "enthalpy_of_reaction_abs_error": 1.7893431478296407 - }, - "004820": { - "activation_energy_pred": 87.90707926280447, - "activation_energy_ref": 87.392443249817, - "activation_energy_abs_error": 0.5146360129874665, - "enthalpy_of_reaction_pred": 29.602627306507202, - "enthalpy_of_reaction_ref": 27.605139748571673, - "enthalpy_of_reaction_abs_error": 1.9974875579355285 - }, - "009531": { - "activation_energy_pred": 80.23899664747296, - "activation_energy_ref": 83.42296122063999, - "activation_energy_abs_error": 3.1839645731670316, - "enthalpy_of_reaction_pred": 18.78173539263662, - "enthalpy_of_reaction_ref": 20.87515936951968, - "enthalpy_of_reaction_abs_error": 2.0934239768830594 - }, - "006579": { - "activation_energy_pred": 79.45079432282364, - "activation_energy_ref": 81.88218656255049, - "activation_energy_abs_error": 2.431392239726847, - "enthalpy_of_reaction_pred": 74.40629944519605, - "enthalpy_of_reaction_ref": 76.54116139316466, - "enthalpy_of_reaction_abs_error": 2.134861947968602 - }, - "003837": { - "activation_energy_pred": 81.25239963628701, - "activation_energy_ref": 95.98717595718335, - "activation_energy_abs_error": 14.734776320896344, - "enthalpy_of_reaction_pred": 26.933999435976148, - "enthalpy_of_reaction_ref": 24.396456264687004, - "enthalpy_of_reaction_abs_error": 2.537543171289144 - }, - "008625": { - "activation_energy_pred": 49.949507315206574, - "activation_energy_ref": 51.54356657376047, - "activation_energy_abs_error": 1.594059258553898, - "enthalpy_of_reaction_pred": 10.246630220208317, - "enthalpy_of_reaction_ref": 11.153579828387592, - "enthalpy_of_reaction_abs_error": 0.906949608179275 - }, - "011708": { - "activation_energy_pred": 60.86047949476051, - "activation_energy_ref": 76.78538468299666, - "activation_energy_abs_error": 15.924905188236153, - "enthalpy_of_reaction_pred": 1.1034832544974051, - "enthalpy_of_reaction_ref": 2.448973792925244, - "enthalpy_of_reaction_abs_error": 1.345490538427839 - }, - "000448": { - "activation_energy_pred": 93.39071543558384, - "activation_energy_ref": 96.04289452938247, - "activation_energy_abs_error": 2.6521790937986225, - "enthalpy_of_reaction_pred": 56.243865879048826, - "enthalpy_of_reaction_ref": 52.45354061917169, - "enthalpy_of_reaction_abs_error": 3.790325259877136 - }, - "005906": { - "activation_energy_pred": 101.55423951215926, - "activation_energy_ref": 108.58825405026437, - "activation_energy_abs_error": 7.034014538105112, - "enthalpy_of_reaction_pred": 2.691147936973721, - "enthalpy_of_reaction_ref": 4.786622828396503, - "enthalpy_of_reaction_abs_error": 2.095474891422782 - }, - "005308": { - "activation_energy_pred": 45.33289369949489, - "activation_energy_ref": 46.21033224801067, - "activation_energy_abs_error": 0.8774385485157836, - "enthalpy_of_reaction_pred": 16.214447820966598, - "enthalpy_of_reaction_ref": 17.9354179649672, - "enthalpy_of_reaction_abs_error": 1.7209701440006029 - }, - "008417": { - "activation_energy_pred": 105.84431216475787, - "activation_energy_ref": 105.10000757576199, - "activation_energy_abs_error": 0.7443045889958739, - "enthalpy_of_reaction_pred": 23.44338914117543, - "enthalpy_of_reaction_ref": 22.77889101608889, - "enthalpy_of_reaction_abs_error": 0.6644981250865385 - }, - "002911": { - "activation_energy_pred": 63.51784733205568, - "activation_energy_ref": 63.61271463154117, - "activation_energy_abs_error": 0.094867299485486, - "enthalpy_of_reaction_pred": 16.912569879932562, - "enthalpy_of_reaction_ref": 17.097329143318348, - "enthalpy_of_reaction_abs_error": 0.18475926338578574 - }, - "007807": { - "activation_energy_pred": 127.82389698878978, - "activation_energy_ref": 130.986475870508, - "activation_energy_abs_error": 3.1625788817182183, - "enthalpy_of_reaction_pred": 86.92745637363987, - "enthalpy_of_reaction_ref": 88.07286818837747, - "enthalpy_of_reaction_abs_error": 1.1454118147375993 - }, - "008073": { - "activation_energy_pred": 120.82015633277479, - "activation_energy_ref": 122.45551738791983, - "activation_energy_abs_error": 1.6353610551450402, - "enthalpy_of_reaction_pred": 24.72703292701044, - "enthalpy_of_reaction_ref": 24.120889442565385, - "enthalpy_of_reaction_abs_error": 0.606143484445056 - }, - "002549": { - "activation_energy_pred": 62.79720520670526, - "activation_energy_ref": 57.66890457368572, - "activation_energy_abs_error": 5.128300633019535, - "enthalpy_of_reaction_pred": 29.276086343452334, - "enthalpy_of_reaction_ref": 26.980914054438472, - "enthalpy_of_reaction_abs_error": 2.2951722890138626 - }, - "008241": { - "activation_energy_pred": 46.436376953992294, - "activation_energy_ref": 46.25125923016458, - "activation_energy_abs_error": 0.18511772382771596, - "enthalpy_of_reaction_pred": 14.615523105312604, - "enthalpy_of_reaction_ref": 15.766162785002962, - "enthalpy_of_reaction_abs_error": 1.1506396796903573 - }, - "009393": { - "activation_energy_pred": 46.45889702040586, - "activation_energy_ref": 46.3488537670637, - "activation_energy_abs_error": 0.11004325334215537, - "enthalpy_of_reaction_pred": 19.907738713518484, - "enthalpy_of_reaction_ref": 23.954906039172783, - "enthalpy_of_reaction_abs_error": 4.0471673256543 - }, - "007209": { - "activation_energy_pred": 104.62822857819265, - "activation_energy_ref": 107.68427855600021, - "activation_energy_abs_error": 3.056049977807561, - "enthalpy_of_reaction_pred": 23.060548012057552, - "enthalpy_of_reaction_ref": 22.995940134685952, - "enthalpy_of_reaction_abs_error": 0.0646078773715999 - }, - "000810": { - "activation_energy_pred": 49.83690698310966, - "activation_energy_ref": 51.05572516427492, - "activation_energy_abs_error": 1.2188181811652612, - "enthalpy_of_reaction_pred": 14.480402706802124, - "enthalpy_of_reaction_ref": 15.518025718716672, - "enthalpy_of_reaction_abs_error": 1.0376230119145475 - }, - "003034": { - "activation_energy_pred": 117.23946577231982, - "activation_energy_ref": 121.72894145094324, - "activation_energy_abs_error": 4.489475678623421, - "enthalpy_of_reaction_pred": 67.22239825784345, - "enthalpy_of_reaction_ref": 69.03890720341587, - "enthalpy_of_reaction_abs_error": 1.8165089455724228 - }, - "006546": { - "activation_energy_pred": 91.40894959081197, - "activation_energy_ref": 94.76658598854556, - "activation_energy_abs_error": 3.357636397733586, - "enthalpy_of_reaction_pred": 21.664303894125624, - "enthalpy_of_reaction_ref": 21.302748639282072, - "enthalpy_of_reaction_abs_error": 0.36155525484355167 - }, - "007494": { - "activation_energy_pred": 45.64817462937208, - "activation_energy_ref": 44.22398747611442, - "activation_energy_abs_error": 1.4241871532576624, - "enthalpy_of_reaction_pred": 22.47502628521761, - "enthalpy_of_reaction_ref": 18.502683057507966, - "enthalpy_of_reaction_abs_error": 3.9723432277096435 - }, - "003808": { - "activation_energy_pred": 69.60952529814676, - "activation_energy_ref": 72.35354917217046, - "activation_energy_abs_error": 2.7440238740236964, - "enthalpy_of_reaction_pred": 63.37146690036752, - "enthalpy_of_reaction_ref": 66.63477517315187, - "enthalpy_of_reaction_abs_error": 3.263308272784343 - }, - "010423": { - "activation_energy_pred": 44.56721144128824, - "activation_energy_ref": 43.86375394125935, - "activation_energy_abs_error": 0.7034575000288896, - "enthalpy_of_reaction_pred": 12.318476330663543, - "enthalpy_of_reaction_ref": 10.034885032655438, - "enthalpy_of_reaction_abs_error": 2.283591298008105 - }, - "004211": { - "activation_energy_pred": 46.15487612376455, - "activation_energy_ref": 47.350291017239215, - "activation_energy_abs_error": 1.1954148934746627, - "enthalpy_of_reaction_pred": 8.141004010103643, - "enthalpy_of_reaction_ref": 8.190719783451641, - "enthalpy_of_reaction_abs_error": 0.04971577334799804 - }, - "001763": { - "activation_energy_pred": 142.991161721322, - "activation_energy_ref": 145.97237922227941, - "activation_energy_abs_error": 2.9812175009574275, - "enthalpy_of_reaction_pred": 91.53280995611567, - "enthalpy_of_reaction_ref": 90.32884417049354, - "enthalpy_of_reaction_abs_error": 1.203965785622131 - }, - "004023": { - "activation_energy_pred": 88.98804245088832, - "activation_energy_ref": 89.99333526109695, - "activation_energy_abs_error": 1.0052928102086298, - "enthalpy_of_reaction_pred": 77.86312964037643, - "enthalpy_of_reaction_ref": 72.61210666038096, - "enthalpy_of_reaction_abs_error": 5.251022979995469 - }, - "000483": { - "activation_energy_pred": 132.19278987389407, - "activation_energy_ref": 136.62127015419537, - "activation_energy_abs_error": 4.428480280301301, - "enthalpy_of_reaction_pred": 28.949545380397467, - "enthalpy_of_reaction_ref": 28.42910885461606, - "enthalpy_of_reaction_abs_error": 0.5204365257814061 - }, - "001551": { - "activation_energy_pred": 99.27971280392376, - "activation_energy_ref": 100.99372798422701, - "activation_energy_abs_error": 1.7140151803032495, - "enthalpy_of_reaction_pred": 87.74943879788043, - "enthalpy_of_reaction_ref": 86.05754772832734, - "enthalpy_of_reaction_abs_error": 1.691891069553094 - }, - "003206": { - "activation_energy_pred": 49.24012522303383, - "activation_energy_ref": 51.0891926906188, - "activation_energy_abs_error": 1.8490674675849732, - "enthalpy_of_reaction_pred": -0.04504013282712549, - "enthalpy_of_reaction_ref": -0.20263579121092334, - "enthalpy_of_reaction_abs_error": 0.15759565838379785 - }, - "006774": { - "activation_energy_pred": 69.63204536456033, - "activation_energy_ref": 71.97049813871854, - "activation_energy_abs_error": 2.3384527741582133, - "enthalpy_of_reaction_pred": 23.601029606099473, - "enthalpy_of_reaction_ref": 21.25362757599214, - "enthalpy_of_reaction_abs_error": 2.3474020301073324 - }, - "010611": { - "activation_energy_pred": 129.6480223686376, - "activation_energy_ref": 132.2809932923119, - "activation_energy_abs_error": 2.632970923674293, - "enthalpy_of_reaction_pred": 96.81376553114387, - "enthalpy_of_reaction_ref": 96.6977657143434, - "enthalpy_of_reaction_abs_error": 0.11599981680046767 - }, - "001909": { - "activation_energy_pred": 99.40357316922746, - "activation_energy_ref": 118.17185016162694, - "activation_energy_abs_error": 18.76827699239948, - "enthalpy_of_reaction_pred": 25.40263491953374, - "enthalpy_of_reaction_ref": 27.597473089117557, - "enthalpy_of_reaction_abs_error": 2.194838169583818 - }, - "005595": { - "activation_energy_pred": 112.36387139279395, - "activation_energy_ref": 118.213268483727, - "activation_energy_abs_error": 5.849397090933053, - "enthalpy_of_reaction_pred": 51.45835176523542, - "enthalpy_of_reaction_ref": 51.85799424050492, - "enthalpy_of_reaction_abs_error": 0.39964247526950203 - }, - "004447": { - "activation_energy_pred": 55.93984498240752, - "activation_energy_ref": 58.73014761612285, - "activation_energy_abs_error": 2.790302633715328, - "enthalpy_of_reaction_pred": 1.8241253798769321, - "enthalpy_of_reaction_ref": -1.5205524757038802, - "enthalpy_of_reaction_abs_error": 3.3446778555808123 - }, - "001135": { - "activation_energy_pred": 82.22076249224483, - "activation_energy_ref": 77.82996396094677, - "activation_energy_abs_error": 4.39079853129806, - "enthalpy_of_reaction_pred": 67.33499858994037, - "enthalpy_of_reaction_ref": 65.21097028482473, - "enthalpy_of_reaction_abs_error": 2.124028305115644 - }, - "003662": { - "activation_energy_pred": 93.26685507028014, - "activation_energy_ref": 101.01516502484446, - "activation_energy_abs_error": 7.74830995456432, - "enthalpy_of_reaction_pred": 28.127562956127804, - "enthalpy_of_reaction_ref": 29.105426869296934, - "enthalpy_of_reaction_abs_error": 0.9778639131691307 - }, - "009358": { - "activation_energy_pred": 69.90228616158129, - "activation_energy_ref": 74.11469667800702, - "activation_energy_abs_error": 4.212410516425734, - "enthalpy_of_reaction_pred": 17.892192769126268, - "enthalpy_of_reaction_ref": 13.142948882043129, - "enthalpy_of_reaction_abs_error": 4.749243887083139 - }, - "010275": { - "activation_energy_pred": 68.01060058246367, - "activation_energy_ref": 67.88291230465984, - "activation_energy_abs_error": 0.12768827780382708, - "enthalpy_of_reaction_pred": 44.342010777123505, - "enthalpy_of_reaction_ref": 40.648864263435826, - "enthalpy_of_reaction_abs_error": 3.6931465136876795 - }, - "006310": { - "activation_energy_pred": 96.21698377106804, - "activation_energy_ref": 101.02248046730529, - "activation_energy_abs_error": 4.805496696237242, - "enthalpy_of_reaction_pred": 14.480402706802124, - "enthalpy_of_reaction_ref": 16.375598018610617, - "enthalpy_of_reaction_abs_error": 1.895195311808493 - }, - "003450": { - "activation_energy_pred": 108.6480604338285, - "activation_energy_ref": 120.72160498448648, - "activation_energy_abs_error": 12.07354455065797, - "enthalpy_of_reaction_pred": -9.04180666684988, - "enthalpy_of_reaction_ref": -5.369478455919307, - "enthalpy_of_reaction_abs_error": 3.672328210930573 - }, - "002582": { - "activation_energy_pred": 71.20845001382986, - "activation_energy_ref": 74.38453295832733, - "activation_energy_abs_error": 3.176082944497466, - "enthalpy_of_reaction_pred": 25.98815664643189, - "enthalpy_of_reaction_ref": 30.880799386941362, - "enthalpy_of_reaction_abs_error": 4.892642740509473 - }, - "008884": { - "activation_energy_pred": 97.46684745728271, - "activation_energy_ref": 99.02552921688766, - "activation_energy_abs_error": 1.5586817596049514, - "enthalpy_of_reaction_pred": 58.70981315182871, - "enthalpy_of_reaction_ref": 58.31176472568768, - "enthalpy_of_reaction_abs_error": 0.3980484261410311 - }, - "010047": { - "activation_energy_pred": 68.82132297352655, - "activation_energy_ref": 67.82361912485794, - "activation_energy_abs_error": 0.997703848668607, - "enthalpy_of_reaction_pred": 39.09483530171565, - "enthalpy_of_reaction_ref": 41.368709533941, - "enthalpy_of_reaction_abs_error": 2.273874232225353 - }, - "011195": { - "activation_energy_pred": 61.18702045781538, - "activation_energy_ref": 69.89675541917677, - "activation_energy_abs_error": 8.709734961361391, - "enthalpy_of_reaction_pred": -26.055716845643474, - "enthalpy_of_reaction_ref": -26.595362521300558, - "enthalpy_of_reaction_abs_error": 0.5396456756570842 - }, - "009956": { - "activation_energy_pred": 75.28458203549962, - "activation_energy_ref": 77.0587269841053, - "activation_energy_abs_error": 1.7741449486056808, - "enthalpy_of_reaction_pred": 37.585990851715906, - "enthalpy_of_reaction_ref": 36.01169517278322, - "enthalpy_of_reaction_abs_error": 1.5742956789326854 - }, - "006122": { - "activation_energy_pred": 91.13870879379101, - "activation_energy_ref": 93.97592797075049, - "activation_energy_abs_error": 2.8372191769594792, - "enthalpy_of_reaction_pred": 74.620240076154, - "enthalpy_of_reaction_ref": 77.23615101436735, - "enthalpy_of_reaction_abs_error": 2.6159109382133465 - }, - "004675": { - "activation_energy_pred": 77.80682947434252, - "activation_energy_ref": 78.5744060332072, - "activation_energy_abs_error": 0.7675765588646755, - "enthalpy_of_reaction_pred": 53.07979654733208, - "enthalpy_of_reaction_ref": 51.736959966568975, - "enthalpy_of_reaction_abs_error": 1.3428365807631053 - }, - "001307": { - "activation_energy_pred": 105.38265080322162, - "activation_energy_ref": 108.39227111422224, - "activation_energy_abs_error": 3.009620311000617, - "enthalpy_of_reaction_pred": 48.91358425997896, - "enthalpy_of_reaction_ref": 52.001528305059765, - "enthalpy_of_reaction_abs_error": 3.0879440450808033 - }, - "005561": { - "activation_energy_pred": 87.28777743628598, - "activation_energy_ref": 86.86227419433999, - "activation_energy_abs_error": 0.42550324194598943, - "enthalpy_of_reaction_pred": 12.521156928414712, - "enthalpy_of_reaction_ref": 11.472650751267793, - "enthalpy_of_reaction_abs_error": 1.048506177146919 - }, - "000013": { - "activation_energy_pred": 132.86839186641737, - "activation_energy_ref": 119.80778311390895, - "activation_energy_abs_error": 13.060608752508415, - "enthalpy_of_reaction_pred": 112.26253109393292, - "enthalpy_of_reaction_ref": 109.56630647048587, - "enthalpy_of_reaction_abs_error": 2.6962246234470513 - }, - "003696": { - "activation_energy_pred": 79.78859531911439, - "activation_energy_ref": 83.08113504806533, - "activation_energy_abs_error": 3.292539728950942, - "enthalpy_of_reaction_pred": 26.07823691208614, - "enthalpy_of_reaction_ref": 23.697632247087313, - "enthalpy_of_reaction_abs_error": 2.3806046649988275 - }, - "002744": { - "activation_energy_pred": 68.34840157872532, - "activation_energy_ref": 69.47166834335076, - "activation_energy_abs_error": 1.1232667646254413, - "enthalpy_of_reaction_pred": 54.26210003424785, - "enthalpy_of_reaction_ref": 53.22651115359622, - "enthalpy_of_reaction_abs_error": 1.0355888806516305 - }, - "010281": { - "activation_energy_pred": 82.37840295716887, - "activation_energy_ref": 82.61442683904897, - "activation_energy_abs_error": 0.23602388188010082, - "enthalpy_of_reaction_pred": 14.007481312000891, - "enthalpy_of_reaction_ref": 11.973547432105988, - "enthalpy_of_reaction_abs_error": 2.033933879894903 - }, - "007236": { - "activation_energy_pred": 126.24749233952025, - "activation_energy_ref": 130.61873318103608, - "activation_energy_abs_error": 4.371240841515828, - "enthalpy_of_reaction_pred": 109.42500272524194, - "enthalpy_of_reaction_ref": 56.94311766719329, - "enthalpy_of_reaction_abs_error": 52.48188505804865 - }, - "011353": { - "activation_energy_pred": 102.97300369647564, - "activation_energy_ref": 105.67401814390905, - "activation_energy_abs_error": 2.7010144474334083, - "enthalpy_of_reaction_pred": 58.98005394884967, - "enthalpy_of_reaction_ref": 58.44023203739198, - "enthalpy_of_reaction_abs_error": 0.5398219114576932 - }, - "007838": { - "activation_energy_pred": 62.425624110823264, - "activation_energy_ref": 64.05512699237443, - "activation_energy_abs_error": 1.6295028815511614, - "enthalpy_of_reaction_pred": 6.260578464221908, - "enthalpy_of_reaction_ref": 5.89618478884222, - "enthalpy_of_reaction_abs_error": 0.3643936753796879 - }, - "002576": { - "activation_energy_pred": 57.08836836970295, - "activation_energy_ref": 52.92501639391412, - "activation_energy_abs_error": 4.163351975788828, - "enthalpy_of_reaction_pred": -36.89912882595672, - "enthalpy_of_reaction_ref": -55.52633329186938, - "enthalpy_of_reaction_abs_error": 18.627204465912655 - }, - "007004": { - "activation_energy_pred": 77.60414887656225, - "activation_energy_ref": 75.67638641432859, - "activation_energy_abs_error": 1.9277624622336589, - "enthalpy_of_reaction_pred": 35.1313036121428, - "enthalpy_of_reaction_ref": 30.239689358801115, - "enthalpy_of_reaction_abs_error": 4.891614253341686 - }, - "008870": { - "activation_energy_pred": 94.31403815871454, - "activation_energy_ref": 98.51293237126083, - "activation_energy_abs_error": 4.198894212546293, - "enthalpy_of_reaction_pred": 84.78805006388575, - "enthalpy_of_reaction_ref": 87.14091160838143, - "enthalpy_of_reaction_abs_error": 2.3528615444956813 - }, - "011161": { - "activation_energy_pred": 57.95539092682884, - "activation_energy_ref": 61.41294416892924, - "activation_energy_abs_error": 3.4575532421004027, - "enthalpy_of_reaction_pred": 34.894842914742185, - "enthalpy_of_reaction_ref": 33.335204336908646, - "enthalpy_of_reaction_abs_error": 1.5596385778335389 - }, - "005753": { - "activation_energy_pred": 110.7987267767603, - "activation_energy_ref": 114.33492134639528, - "activation_energy_abs_error": 3.536194569634972, - "enthalpy_of_reaction_pred": 76.25294489148655, - "enthalpy_of_reaction_ref": 75.4676964119426, - "enthalpy_of_reaction_abs_error": 0.7852484795439523 - }, - "004681": { - "activation_energy_pred": 124.78368802234763, - "activation_energy_ref": 127.05931947927456, - "activation_energy_abs_error": 2.2756314569269307, - "enthalpy_of_reaction_pred": 90.39554660199792, - "enthalpy_of_reaction_ref": 94.12873882130953, - "enthalpy_of_reaction_abs_error": 3.7331922193116043 - }, - "000221": { - "activation_energy_pred": 100.67595692182658, - "activation_energy_ref": 110.05289053928573, - "activation_energy_abs_error": 9.376933617459144, - "enthalpy_of_reaction_pred": 18.331334064278053, - "enthalpy_of_reaction_ref": 18.90137024599244, - "enthalpy_of_reaction_abs_error": 0.5700361817143857 - }, - "002112": { - "activation_energy_pred": 109.0196415297105, - "activation_energy_ref": 111.65100983472075, - "activation_energy_abs_error": 2.6313683050102554, - "enthalpy_of_reaction_pred": 65.37575281155296, - "enthalpy_of_reaction_ref": 67.54989517247304, - "enthalpy_of_reaction_abs_error": 2.1741423609200865 - }, - "008428": { - "activation_energy_pred": 95.84540267515695, - "activation_energy_ref": 98.85101563821081, - "activation_energy_abs_error": 3.0056129630538635, - "enthalpy_of_reaction_pred": 43.84656931590871, - "enthalpy_of_reaction_ref": 43.26188722462393, - "enthalpy_of_reaction_abs_error": 0.5846820912847761 - }, - "011505": { - "activation_energy_pred": 94.08883749454981, - "activation_energy_ref": 80.35414884035708, - "activation_energy_abs_error": 13.734688654192723, - "enthalpy_of_reaction_pred": 89.33710348035675, - "enthalpy_of_reaction_ref": 76.53563617245527, - "enthalpy_of_reaction_abs_error": 12.801467307901476 - }, - "007460": { - "activation_energy_pred": 72.33445333474083, - "activation_energy_ref": 74.76021345413756, - "activation_energy_abs_error": 2.4257601193967275, - "enthalpy_of_reaction_pred": 38.82459450469469, - "enthalpy_of_reaction_ref": 41.507387993187876, - "enthalpy_of_reaction_abs_error": 2.682793488493189 - }, - "005337": { - "activation_energy_pred": 56.48032657644944, - "activation_energy_ref": 58.977783239562996, - "activation_energy_abs_error": 2.497456663113553, - "enthalpy_of_reaction_pred": 28.01496262405999, - "enthalpy_of_reaction_ref": 28.2497761916311, - "enthalpy_of_reaction_abs_error": 0.23481356757110916 - }, - "000645": { - "activation_energy_pred": 82.82880428552744, - "activation_energy_ref": 84.22380660334602, - "activation_energy_abs_error": 1.3950023178185802, - "enthalpy_of_reaction_pred": 68.31462147910497, - "enthalpy_of_reaction_ref": 67.98583464781404, - "enthalpy_of_reaction_abs_error": 0.3287868312909268 - }, - "001797": { - "activation_energy_pred": 74.72158037507324, - "activation_energy_ref": 77.18891793876537, - "activation_energy_abs_error": 2.4673375636921264, - "enthalpy_of_reaction_pred": 54.07067946973257, - "enthalpy_of_reaction_ref": 71.73701197482296, - "enthalpy_of_reaction_abs_error": 17.666332505090395 - }, - "005105": { - "activation_energy_pred": 88.12101989376242, - "activation_energy_ref": 92.51169829608989, - "activation_energy_abs_error": 4.390678402327467, - "enthalpy_of_reaction_pred": 78.05455020489171, - "enthalpy_of_reaction_ref": 80.21093938645208, - "enthalpy_of_reaction_abs_error": 2.156389181560371 - }, - "000477": { - "activation_energy_pred": 91.39768955760519, - "activation_energy_ref": 93.41978209471563, - "activation_energy_abs_error": 2.0220925371104386, - "enthalpy_of_reaction_pred": 33.9039599923708, - "enthalpy_of_reaction_ref": 35.89702083263546, - "enthalpy_of_reaction_abs_error": 1.9930608402646612 - }, - "005939": { - "activation_energy_pred": 93.52583583409432, - "activation_energy_ref": 95.21676974013099, - "activation_energy_abs_error": 1.690933906036662, - "enthalpy_of_reaction_pred": 34.680902283784235, - "enthalpy_of_reaction_ref": 35.7702924751793, - "enthalpy_of_reaction_abs_error": 1.0893901913950685 - }, - "002320": { - "activation_energy_pred": 113.03947338531725, - "activation_energy_ref": 115.4804364607553, - "activation_energy_abs_error": 2.4409630754380487, - "enthalpy_of_reaction_pred": 53.732878473441815, - "enthalpy_of_reaction_ref": 55.72828672925243, - "enthalpy_of_reaction_abs_error": 1.9954082558106165 - }, - "006780": { - "activation_energy_pred": 78.70763213103055, - "activation_energy_ref": 84.06009459591587, - "activation_energy_abs_error": 5.3524624648853205, - "enthalpy_of_reaction_pred": 4.39141295151785, - "enthalpy_of_reaction_ref": 5.7722157786774915, - "enthalpy_of_reaction_abs_error": 1.3808028271596413 - }, - "011737": { - "activation_energy_pred": 56.637967041373486, - "activation_energy_ref": 56.55161426964332, - "activation_energy_abs_error": 0.0863527717301622, - "enthalpy_of_reaction_pred": 28.57796428448637, - "enthalpy_of_reaction_ref": 29.252713001158554, - "enthalpy_of_reaction_abs_error": 0.674748716672184 - }, - "007652": { - "activation_energy_pred": 94.31403815874364, - "activation_energy_ref": 94.80300224453094, - "activation_energy_abs_error": 0.4889640857873019, - "enthalpy_of_reaction_pred": 49.58918625253136, - "enthalpy_of_reaction_ref": 50.05118864495307, - "enthalpy_of_reaction_abs_error": 0.4620023924217094 - }, - "011477": { - "activation_energy_pred": 62.35806391155347, - "activation_energy_ref": 63.97295814377139, - "activation_energy_abs_error": 1.614894232217921, - "enthalpy_of_reaction_pred": 4.413933017960517, - "enthalpy_of_reaction_ref": 5.393999266234459, - "enthalpy_of_reaction_abs_error": 0.9800662482739426 - }, - "007512": { - "activation_energy_pred": 69.06904370413395, - "activation_energy_ref": 71.43006070677075, - "activation_energy_abs_error": 2.3610170026367996, - "enthalpy_of_reaction_pred": 10.787111814250238, - "enthalpy_of_reaction_ref": 12.73572449022322, - "enthalpy_of_reaction_abs_error": 1.9486126759729814 - }, - "002060": { - "activation_energy_pred": 122.32900078277453, - "activation_energy_ref": 123.0756433744973, - "activation_energy_abs_error": 0.7466425917227753, - "enthalpy_of_reaction_pred": 63.956988627207465, - "enthalpy_of_reaction_ref": 54.639183898689225, - "enthalpy_of_reaction_abs_error": 9.31780472851824 - }, - "009488": { - "activation_energy_pred": 48.553263197274646, - "activation_energy_ref": 49.35124602893484, - "activation_energy_abs_error": 0.7979828316601925, - "enthalpy_of_reaction_pred": 2.094366176868789, - "enthalpy_of_reaction_ref": 1.9676974500762299, - "enthalpy_of_reaction_abs_error": 0.12666872679255903 - }, - "000737": { - "activation_energy_pred": 99.83145443114336, - "activation_energy_ref": 100.26383484411053, - "activation_energy_abs_error": 0.4323804129671771, - "enthalpy_of_reaction_pred": 27.339360631478485, - "enthalpy_of_reaction_ref": 27.19338191472343, - "enthalpy_of_reaction_abs_error": 0.14597871675505303 - }, - "004397": { - "activation_energy_pred": 54.611161063745385, - "activation_energy_ref": 54.11527374800062, - "activation_energy_abs_error": 0.49588731574476697, - "enthalpy_of_reaction_pred": 11.169952943339013, - "enthalpy_of_reaction_ref": 12.588884894154035, - "enthalpy_of_reaction_abs_error": 1.418931950815022 - }, - "005245": { - "activation_energy_pred": 65.87119427273865, - "activation_energy_ref": 66.71222684491659, - "activation_energy_abs_error": 0.8410325721779373, - "enthalpy_of_reaction_pred": 54.284620100661414, - "enthalpy_of_reaction_ref": 52.553657304815715, - "enthalpy_of_reaction_abs_error": 1.7309627958456986 - }, - "000505": { - "activation_energy_pred": 87.55801823330694, - "activation_energy_ref": 89.65769225286203, - "activation_energy_abs_error": 2.0996740195550956, - "enthalpy_of_reaction_pred": 86.1730341486109, - "enthalpy_of_reaction_ref": 77.82527684184606, - "enthalpy_of_reaction_abs_error": 8.347757306764834 - }, - "004999": { - "activation_energy_pred": 46.97685854800511, - "activation_energy_ref": 50.072085588180926, - "activation_energy_abs_error": 3.095227040175814, - "enthalpy_of_reaction_pred": 43.29482768866001, - "enthalpy_of_reaction_ref": 48.59333170525497, - "enthalpy_of_reaction_abs_error": 5.298504016594961 - }, - "005077": { - "activation_energy_pred": 77.8743896735541, - "activation_energy_ref": 81.32544957264327, - "activation_energy_abs_error": 3.4510598990891594, - "enthalpy_of_reaction_pred": 35.018703280045884, - "enthalpy_of_reaction_ref": 40.957990165479714, - "enthalpy_of_reaction_abs_error": 5.93928688543383 - }, - "011645": { - "activation_energy_pred": 95.44004147965461, - "activation_energy_ref": 97.74408840181422, - "activation_energy_abs_error": 2.304046922159614, - "enthalpy_of_reaction_pred": 13.03911845604307, - "enthalpy_of_reaction_ref": 13.421964370645583, - "enthalpy_of_reaction_abs_error": 0.3828459146025125 - }, - "007720": { - "activation_energy_pred": 98.14244944980601, - "activation_energy_ref": 101.67039244691841, - "activation_energy_abs_error": 3.5279429971124046, - "enthalpy_of_reaction_pred": 55.489443654048955, - "enthalpy_of_reaction_ref": 57.21694151905831, - "enthalpy_of_reaction_abs_error": 1.7274978650093544 - }, - "010797": { - "activation_energy_pred": 81.5676805661351, - "activation_energy_ref": 85.19624344148906, - "activation_energy_abs_error": 3.628562875353964, - "enthalpy_of_reaction_pred": 37.81119151588064, - "enthalpy_of_reaction_ref": 40.02903389648418, - "enthalpy_of_reaction_abs_error": 2.2178423806035426 - }, - "002252": { - "activation_energy_pred": 86.99501657288056, - "activation_energy_ref": 87.24753092348692, - "activation_energy_abs_error": 0.2525143506063614, - "enthalpy_of_reaction_pred": 19.209616654581623, - "enthalpy_of_reaction_ref": 18.380831138725625, - "enthalpy_of_reaction_abs_error": 0.8287855158559978 - }, - "003380": { - "activation_energy_pred": 62.999885804456426, - "activation_energy_ref": 63.9221120569855, - "activation_energy_abs_error": 0.9222262525290716, - "enthalpy_of_reaction_pred": 47.86640117154457, - "enthalpy_of_reaction_ref": 44.95217655153829, - "enthalpy_of_reaction_abs_error": 2.91422462000628 - }, - "008768": { - "activation_energy_pred": 69.02400357130682, - "activation_energy_ref": 69.594195211248, - "activation_energy_abs_error": 0.5701916399411857, - "enthalpy_of_reaction_pred": 67.33499858994037, - "enthalpy_of_reaction_ref": 67.011205981893, - "enthalpy_of_reaction_abs_error": 0.32379260804736987 - }, - "000161": { - "activation_energy_pred": 56.0749653808889, - "activation_energy_ref": 55.80526237236336, - "activation_energy_abs_error": 0.2697030085255392, - "enthalpy_of_reaction_pred": 23.083068078471115, - "enthalpy_of_reaction_ref": 27.11064924893435, - "enthalpy_of_reaction_abs_error": 4.027581170463236 - }, - "005413": { - "activation_energy_pred": 91.29634925871505, - "activation_energy_ref": 93.2599357337167, - "activation_energy_abs_error": 1.963586475001648, - "enthalpy_of_reaction_pred": 30.54847009605146, - "enthalpy_of_reaction_ref": 32.13250340768718, - "enthalpy_of_reaction_abs_error": 1.5840333116357215 - }, - "007344": { - "activation_energy_pred": 89.58482421096414, - "activation_energy_ref": 91.55667440593243, - "activation_energy_abs_error": 1.9718501949682832, - "enthalpy_of_reaction_pred": 19.074496256100247, - "enthalpy_of_reaction_ref": 16.18212292410317, - "enthalpy_of_reaction_abs_error": 2.892373331997078 - }, - "011221": { - "activation_energy_pred": 54.90392192717991, - "activation_energy_ref": 54.83449772140011, - "activation_energy_abs_error": 0.06942420577979647, - "enthalpy_of_reaction_pred": 0.8557625238900073, - "enthalpy_of_reaction_ref": -2.967415324295871, - "enthalpy_of_reaction_abs_error": 3.8231778481858782 - }, - "006296": { - "activation_energy_pred": 96.28454397030873, - "activation_energy_ref": 96.06428557357867, - "activation_energy_abs_error": 0.22025839673005976, - "enthalpy_of_reaction_pred": 76.53444572168519, - "enthalpy_of_reaction_ref": 75.68554786403547, - "enthalpy_of_reaction_abs_error": 0.8488978576497175 - }, - "002636": { - "activation_energy_pred": 103.76120602109586, - "activation_energy_ref": 110.5321965025214, - "activation_energy_abs_error": 6.770990481425542, - "enthalpy_of_reaction_pred": 50.15218791298685, - "enthalpy_of_reaction_ref": 47.91090796084609, - "enthalpy_of_reaction_abs_error": 2.241279952140758 - }, - "008902": { - "activation_energy_pred": 87.24273730348796, - "activation_energy_ref": 89.77141259040218, - "activation_energy_abs_error": 2.528675286914222, - "enthalpy_of_reaction_pred": 84.31512866914272, - "enthalpy_of_reaction_ref": 77.86765374740935, - "enthalpy_of_reaction_abs_error": 6.447474921733374 - }, - "007176": { - "activation_energy_pred": 72.58217406531912, - "activation_energy_ref": 73.50891154140118, - "activation_energy_abs_error": 0.926737476082053, - "enthalpy_of_reaction_pred": 37.85623164870776, - "enthalpy_of_reaction_ref": 39.11557403617189, - "enthalpy_of_reaction_abs_error": 1.2593423874641303 - }, - "011013": { - "activation_energy_pred": 156.94234286728897, - "activation_energy_ref": 175.2368142255291, - "activation_energy_abs_error": 18.294471358240116, - "enthalpy_of_reaction_pred": 34.50074175244663, - "enthalpy_of_reaction_ref": 36.37622884163284, - "enthalpy_of_reaction_abs_error": 1.8754870891862083 - }, - "006898": { - "activation_energy_pred": 112.6453722230217, - "activation_energy_ref": 117.91266466202796, - "activation_energy_abs_error": 5.267292439006269, - "enthalpy_of_reaction_pred": 4.706693881365936, - "enthalpy_of_reaction_ref": 4.6642817032989115, - "enthalpy_of_reaction_abs_error": 0.0424121780670248 - }, - "002404": { - "activation_energy_pred": 93.95371709603933, - "activation_energy_ref": 97.85163254031795, - "activation_energy_abs_error": 3.897915444278624, - "enthalpy_of_reaction_pred": 8.557625238841865, - "enthalpy_of_reaction_ref": 10.45256724601495, - "enthalpy_of_reaction_abs_error": 1.8949420071730856 - }, - "001281": { - "activation_energy_pred": 72.80737472951296, - "activation_energy_ref": 74.74869068627595, - "activation_energy_abs_error": 1.9413159567629918, - "enthalpy_of_reaction_pred": 11.868075002304977, - "enthalpy_of_reaction_ref": 12.691333028371446, - "enthalpy_of_reaction_abs_error": 0.823258026066469 - }, - "000353": { - "activation_energy_pred": 55.3993633883656, - "activation_energy_ref": 56.778712199040456, - "activation_energy_abs_error": 1.3793488106748555, - "enthalpy_of_reaction_pred": 24.54687239564373, - "enthalpy_of_reaction_ref": 25.949578426225344, - "enthalpy_of_reaction_abs_error": 1.4027060305816121 - }, - "005621": { - "activation_energy_pred": 85.84649318555603, - "activation_energy_ref": 88.2778790401062, - "activation_energy_abs_error": 2.4313858545501716, - "enthalpy_of_reaction_pred": 16.653589116118383, - "enthalpy_of_reaction_ref": 18.89503221225459, - "enthalpy_of_reaction_abs_error": 2.2414430961362086 - }, - "001047": { - "activation_energy_pred": 74.5639399101201, - "activation_energy_ref": 76.5192754950258, - "activation_energy_abs_error": 1.955335584905697, - "enthalpy_of_reaction_pred": 58.326972022710834, - "enthalpy_of_reaction_ref": 60.181047295744065, - "enthalpy_of_reaction_abs_error": 1.8540752730332315 - }, - "000195": { - "activation_energy_pred": 139.32039089518366, - "activation_energy_ref": 142.9793813416909, - "activation_energy_abs_error": 3.6589904465072323, - "enthalpy_of_reaction_pred": 97.21912672664621, - "enthalpy_of_reaction_ref": 100.1203238091839, - "enthalpy_of_reaction_abs_error": 2.901197082537692 - }, - "004535": { - "activation_energy_pred": 109.47004285806906, - "activation_energy_ref": 111.75819259058335, - "activation_energy_abs_error": 2.2881497325142846, - "enthalpy_of_reaction_pred": 75.32962216832675, - "enthalpy_of_reaction_ref": 70.40882176838932, - "enthalpy_of_reaction_abs_error": 4.920800399937434 - }, - "010307": { - "activation_energy_pred": 78.04329017171403, - "activation_energy_ref": 76.06109288049629, - "activation_energy_abs_error": 1.9821972912177444, - "enthalpy_of_reaction_pred": 74.15857871458866, - "enthalpy_of_reaction_ref": 69.23384201040608, - "enthalpy_of_reaction_abs_error": 4.924736704182578 - }, - "006262": { - "activation_energy_pred": 73.24651602466474, - "activation_energy_ref": 74.5205800194235, - "activation_energy_abs_error": 1.2740639947587624, - "enthalpy_of_reaction_pred": 65.99505463807145, - "enthalpy_of_reaction_ref": 66.89689923683181, - "enthalpy_of_reaction_abs_error": 0.9018445987603627 - }, - "003710": { - "activation_energy_pred": 71.47869081085082, - "activation_energy_ref": 68.22553510050057, - "activation_energy_abs_error": 3.2531557103502564, - "enthalpy_of_reaction_pred": 15.448765562789049, - "enthalpy_of_reaction_ref": 15.502306418755325, - "enthalpy_of_reaction_abs_error": 0.05354085596627556 - }, - "010135": { - "activation_energy_pred": 103.54726539013791, - "activation_energy_ref": 106.46655793703394, - "activation_energy_abs_error": 2.919292546896031, - "enthalpy_of_reaction_pred": 52.92215608240804, - "enthalpy_of_reaction_ref": 56.14153728255769, - "enthalpy_of_reaction_abs_error": 3.2193812001496553 - }, - "007182": { - "activation_energy_pred": 102.3874819696066, - "activation_energy_ref": 104.34353589636157, - "activation_energy_abs_error": 1.9560539267549757, - "enthalpy_of_reaction_pred": 101.72314001029008, - "enthalpy_of_reaction_ref": 102.89592229542905, - "enthalpy_of_reaction_abs_error": 1.1727822851389647 - }, - "006050": { - "activation_energy_pred": 65.51087321006344, - "activation_energy_ref": 68.69539936824003, - "activation_energy_abs_error": 3.1845261581765953, - "enthalpy_of_reaction_pred": 2.2069665089657065, - "enthalpy_of_reaction_ref": 0.7535238910350017, - "enthalpy_of_reaction_abs_error": 1.4534426179307047 - }, - "009824": { - "activation_energy_pred": 101.8357403423579, - "activation_energy_ref": 105.24730299471412, - "activation_energy_abs_error": 3.411562652356224, - "enthalpy_of_reaction_pred": 66.16395513620228, - "enthalpy_of_reaction_ref": 65.7576909060881, - "enthalpy_of_reaction_abs_error": 0.406264230114175 - }, - "003522": { - "activation_energy_pred": 68.95644337200793, - "activation_energy_ref": 68.60719714182778, - "activation_energy_abs_error": 0.34924623018014245, - "enthalpy_of_reaction_pred": 27.136680033727316, - "enthalpy_of_reaction_ref": 28.89123555435799, - "enthalpy_of_reaction_abs_error": 1.7545555206306744 - }, - "010909": { - "activation_energy_pred": 95.39500134679838, - "activation_energy_ref": 116.96186447521904, - "activation_energy_abs_error": 21.566863128420664, - "enthalpy_of_reaction_pred": 22.069665089657065, - "enthalpy_of_reaction_ref": 22.627927804423962, - "enthalpy_of_reaction_abs_error": 0.5582627147668973 - }, - "009018": { - "activation_energy_pred": 107.96119840806932, - "activation_energy_ref": 112.65730789859663, - "activation_energy_abs_error": 4.696109490527306, - "enthalpy_of_reaction_pred": 63.731787963042734, - "enthalpy_of_reaction_ref": 63.51489820732968, - "enthalpy_of_reaction_abs_error": 0.2168897557130549 - }, - "001275": { - "activation_energy_pred": 108.99712146329693, - "activation_energy_ref": 111.08521436940646, - "activation_energy_abs_error": 2.088092906109523, - "enthalpy_of_reaction_pred": 85.88027328517637, - "enthalpy_of_reaction_ref": 88.6163734512811, - "enthalpy_of_reaction_abs_error": 2.736100166104734 - }, - "004707": { - "activation_energy_pred": 69.77842579627759, - "activation_energy_ref": 70.80107510241214, - "activation_energy_abs_error": 1.0226493061345536, - "enthalpy_of_reaction_pred": 14.750643503823085, - "enthalpy_of_reaction_ref": 16.304264940466965, - "enthalpy_of_reaction_abs_error": 1.5536214366438799 - }, - "006434": { - "activation_energy_pred": 64.29478962349822, - "activation_energy_ref": 64.71960064067389, - "activation_energy_abs_error": 0.4248110171756707, - "enthalpy_of_reaction_pred": -8.017143644829048, - "enthalpy_of_reaction_ref": -7.487711971974932, - "enthalpy_of_reaction_abs_error": 0.5294316728541162 - }, - "011483": { - "activation_energy_pred": 87.06257677215035, - "activation_energy_ref": 84.89175175948185, - "activation_energy_abs_error": 2.1708250126685016, - "enthalpy_of_reaction_pred": 26.52863824047381, - "enthalpy_of_reaction_ref": 26.717845087085152, - "enthalpy_of_reaction_abs_error": 0.18920684661134146 - }, - "010551": { - "activation_energy_pred": 80.32907691315631, - "activation_energy_ref": 80.4274095648143, - "activation_energy_abs_error": 0.09833265165798366, - "enthalpy_of_reaction_pred": 39.4326362979773, - "enthalpy_of_reaction_ref": 38.36745049143792, - "enthalpy_of_reaction_abs_error": 1.0651858065393753 - }, - "002094": { - "activation_energy_pred": 80.08135618251981, - "activation_energy_ref": 83.08070520404726, - "activation_energy_abs_error": 2.9993490215274505, - "enthalpy_of_reaction_pred": 52.528054920054274, - "enthalpy_of_reaction_ref": 53.728775616851635, - "enthalpy_of_reaction_abs_error": 1.2007206967973616 - }, - "003146": { - "activation_energy_pred": 104.44806804685504, - "activation_energy_ref": 107.73660713384743, - "activation_energy_abs_error": 3.2885390869923867, - "enthalpy_of_reaction_pred": 35.09752351252246, - "enthalpy_of_reaction_ref": 36.05634466648917, - "enthalpy_of_reaction_abs_error": 0.95882115396671 - }, - "001611": { - "activation_energy_pred": 58.957533882407006, - "activation_energy_ref": 60.907186674303375, - "activation_energy_abs_error": 1.9496527918963693, - "enthalpy_of_reaction_pred": 20.786021303851157, - "enthalpy_of_reaction_ref": 20.23341568224714, - "enthalpy_of_reaction_abs_error": 0.552605621604016 - }, - "004363": { - "activation_energy_pred": 107.4207168140274, - "activation_energy_ref": 110.56733508646721, - "activation_energy_abs_error": 3.1466182724398095, - "enthalpy_of_reaction_pred": 34.32058122107992, - "enthalpy_of_reaction_ref": 35.6769674498064, - "enthalpy_of_reaction_abs_error": 1.3563862287264783 - }, - "001423": { - "activation_energy_pred": 59.16021448018728, - "activation_energy_ref": 57.93708793137921, - "activation_energy_abs_error": 1.223126548808068, - "enthalpy_of_reaction_pred": 20.132939377741423, - "enthalpy_of_reaction_ref": 20.398701357946265, - "enthalpy_of_reaction_abs_error": 0.265761980204843 - }, - "004151": { - "activation_energy_pred": 77.16500758138136, - "activation_energy_ref": 80.09027402536594, - "activation_energy_abs_error": 2.925266443984583, - "enthalpy_of_reaction_pred": 70.37520755635342, - "enthalpy_of_reaction_ref": 69.15690188432927, - "enthalpy_of_reaction_abs_error": 1.2183056720241439 - }, - "005083": { - "activation_energy_pred": 58.349492089124396, - "activation_energy_ref": 62.06133368323208, - "activation_energy_abs_error": 3.711841594107682, - "enthalpy_of_reaction_pred": 20.966181835188763, - "enthalpy_of_reaction_ref": 21.577275678224396, - "enthalpy_of_reaction_abs_error": 0.6110938430356327 - }, - "006606": { - "activation_energy_pred": 60.961819793621544, - "activation_energy_ref": 62.01257638720563, - "activation_energy_abs_error": 1.050756593584083, - "enthalpy_of_reaction_pred": 19.907738713547587, - "enthalpy_of_reaction_ref": 20.14823811413953, - "enthalpy_of_reaction_abs_error": 0.2404994005919434 - }, - "010763": { - "activation_energy_pred": 74.83418070714106, - "activation_energy_ref": 75.58655780888512, - "activation_energy_abs_error": 0.7523771017440595, - "enthalpy_of_reaction_pred": -4.301332685834495, - "enthalpy_of_reaction_ref": -3.1194277945614886, - "enthalpy_of_reaction_abs_error": 1.1819048912730068 - }, - "003374": { - "activation_energy_pred": 71.76019164107856, - "activation_energy_ref": 75.93979160129675, - "activation_energy_abs_error": 4.179599960218184, - "enthalpy_of_reaction_pred": 28.30772348746541, - "enthalpy_of_reaction_ref": 19.306214745447505, - "enthalpy_of_reaction_abs_error": 9.001508742017904 - }, - "007149": { - "activation_energy_pred": 78.82023246312747, - "activation_energy_ref": 78.58650127783767, - "activation_energy_abs_error": 0.2337311852897983, - "enthalpy_of_reaction_pred": 58.19185162420035, - "enthalpy_of_reaction_ref": 56.9990148912766, - "enthalpy_of_reaction_abs_error": 1.1928367329237517 - }, - "008101": { - "activation_energy_pred": 90.44058673485415, - "activation_energy_ref": 92.1222401400737, - "activation_energy_abs_error": 1.6816534052195493, - "enthalpy_of_reaction_pred": 83.99984773929464, - "enthalpy_of_reaction_ref": 74.14623059672886, - "enthalpy_of_reaction_abs_error": 9.853617142565781 - }, - "007975": { - "activation_energy_pred": 110.07808465135167, - "activation_energy_ref": 114.64792092706193, - "activation_energy_abs_error": 4.569836275710259, - "enthalpy_of_reaction_pred": 6.080417932855198, - "enthalpy_of_reaction_ref": 7.418706640164601, - "enthalpy_of_reaction_abs_error": 1.3382887073094025 - }, - "011810": { - "activation_energy_pred": 59.340375011524884, - "activation_energy_ref": 60.99835946777603, - "activation_energy_abs_error": 1.6579844562511425, - "enthalpy_of_reaction_pred": 11.169952943339013, - "enthalpy_of_reaction_ref": 9.251701970148133, - "enthalpy_of_reaction_abs_error": 1.9182509731908794 - }, - "008333": { - "activation_energy_pred": 104.06522691776627, - "activation_energy_ref": 111.13539134286111, - "activation_energy_abs_error": 7.070164425094845, - "enthalpy_of_reaction_pred": 42.33772486590897, - "enthalpy_of_reaction_ref": 41.31711156538222, - "enthalpy_of_reaction_abs_error": 1.0206133005267475 - }, - "002609": { - "activation_energy_pred": 66.34411566753988, - "activation_energy_ref": 69.63400522660231, - "activation_energy_abs_error": 3.2898895590624306, - "enthalpy_of_reaction_pred": -13.03911845604307, - "enthalpy_of_reaction_ref": -11.437930778833106, - "enthalpy_of_reaction_abs_error": 1.601187677209964 - }, - "000962": { - "activation_energy_pred": 60.72535909625003, - "activation_energy_ref": 64.75883234327193, - "activation_energy_abs_error": 4.033473247021902, - "enthalpy_of_reaction_pred": 12.847697891498683, - "enthalpy_of_reaction_ref": 14.394693753682077, - "enthalpy_of_reaction_abs_error": 1.546995862183394 - }, - "009685": { - "activation_energy_pred": 127.46357592608547, - "activation_energy_ref": 129.21370243426645, - "activation_energy_abs_error": 1.7501265081809834, - "enthalpy_of_reaction_pred": 76.79342648549937, - "enthalpy_of_reaction_ref": 74.49777187063592, - "enthalpy_of_reaction_abs_error": 2.2956546148634516 - }, - "008757": { - "activation_energy_pred": 100.37193602518528, - "activation_energy_ref": 100.27568711710046, - "activation_energy_abs_error": 0.09624890808481723, - "enthalpy_of_reaction_pred": 86.13925404896145, - "enthalpy_of_reaction_ref": 85.43520550380345, - "enthalpy_of_reaction_abs_error": 0.7040485451580025 - }, - "005874": { - "activation_energy_pred": 77.19878768103081, - "activation_energy_ref": 79.14970632141922, - "activation_energy_abs_error": 1.9509186403884087, - "enthalpy_of_reaction_pred": 8.309904508234467, - "enthalpy_of_reaction_ref": 9.535869813349564, - "enthalpy_of_reaction_abs_error": 1.2259653051150963 - }, - "005048": { - "activation_energy_pred": 48.49696303124074, - "activation_energy_ref": 51.46493430575356, - "activation_energy_abs_error": 2.96797127451282, - "enthalpy_of_reaction_pred": 15.324905197470798, - "enthalpy_of_reaction_ref": 17.78672464324336, - "enthalpy_of_reaction_abs_error": 2.461819445772562 - }, - "000708": { - "activation_energy_pred": 84.50654923368711, - "activation_energy_ref": 87.08832198660821, - "activation_energy_abs_error": 2.581772752921097, - "enthalpy_of_reaction_pred": 70.2063070582517, - "enthalpy_of_reaction_ref": 77.92945370188681, - "enthalpy_of_reaction_abs_error": 7.723146643635118 - }, - "002863": { - "activation_energy_pred": 64.10336905895383, - "activation_energy_ref": 66.2143925356504, - "activation_energy_abs_error": 2.111023476696573, - "enthalpy_of_reaction_pred": 9.424647795938654, - "enthalpy_of_reaction_ref": 10.893739836319583, - "enthalpy_of_reaction_abs_error": 1.4690920403809287 - }, - "011448": { - "activation_energy_pred": 80.01379598327912, - "activation_energy_ref": 82.78041331729037, - "activation_energy_abs_error": 2.7666173340112437, - "enthalpy_of_reaction_pred": 45.87337529353681, - "enthalpy_of_reaction_ref": 73.15137033586507, - "enthalpy_of_reaction_abs_error": 27.277995042328257 - }, - "008565": { - "activation_energy_pred": 58.349492089124396, - "activation_energy_ref": 62.149558437260566, - "activation_energy_abs_error": 3.80006634813617, - "enthalpy_of_reaction_pred": 21.303982831450412, - "enthalpy_of_reaction_ref": 21.69975617318414, - "enthalpy_of_reaction_abs_error": 0.39577334173372947 - }, - "006639": { - "activation_energy_pred": 71.95161220562295, - "activation_energy_ref": 71.53622488916153, - "activation_energy_abs_error": 0.4153873164614197, - "enthalpy_of_reaction_pred": -14.030001378443558, - "enthalpy_of_reaction_ref": -8.736971529666334, - "enthalpy_of_reaction_abs_error": 5.293029848777223 - }, - "002299": { - "activation_energy_pred": 117.53222663572524, - "activation_energy_ref": 120.61726628971519, - "activation_energy_abs_error": 3.085039653989952, - "enthalpy_of_reaction_pred": 46.50393715323298, - "enthalpy_of_reaction_ref": 48.39104851160664, - "enthalpy_of_reaction_abs_error": 1.8871113583736587 - }, - "009671": { - "activation_energy_pred": 49.9945474480337, - "activation_energy_ref": 50.36278593025054, - "activation_energy_abs_error": 0.36823848221683875, - "enthalpy_of_reaction_pred": 12.1608358657395, - "enthalpy_of_reaction_ref": 12.295785520691425, - "enthalpy_of_reaction_abs_error": 0.13494965495192446 - }, - "004952": { - "activation_energy_pred": 92.60251311096363, - "activation_energy_ref": 94.95360752483248, - "activation_energy_abs_error": 2.35109441386885, - "enthalpy_of_reaction_pred": 93.15425473821233, - "enthalpy_of_reaction_ref": 91.73754051377182, - "enthalpy_of_reaction_abs_error": 1.4167142244405113 - }, - "005880": { - "activation_energy_pred": 122.19388038426405, - "activation_energy_ref": 121.75066325537045, - "activation_energy_abs_error": 0.4432171288935933, - "enthalpy_of_reaction_pred": 59.3291149783181, - "enthalpy_of_reaction_ref": 56.17900587193435, - "enthalpy_of_reaction_abs_error": 3.150109106383752 - }, - "002897": { - "activation_energy_pred": 81.77036116391537, - "activation_energy_ref": 82.15269082674058, - "activation_energy_abs_error": 0.38232966282521375, - "enthalpy_of_reaction_pred": 62.60578464216087, - "enthalpy_of_reaction_ref": 61.69766346743563, - "enthalpy_of_reaction_abs_error": 0.9081211747252382 - }, - "003945": { - "activation_energy_pred": 85.50869218929438, - "activation_energy_ref": 86.18312830824289, - "activation_energy_abs_error": 0.6744361189485062, - "enthalpy_of_reaction_pred": 28.262683354638284, - "enthalpy_of_reaction_ref": 28.74903620238183, - "enthalpy_of_reaction_abs_error": 0.4863528477435466 - }, - "009443": { - "activation_energy_pred": 91.65667032141937, - "activation_energy_ref": 93.34673284096061, - "activation_energy_abs_error": 1.690062519541243, - "enthalpy_of_reaction_pred": 48.463182931620395, - "enthalpy_of_reaction_ref": 48.437864669947885, - "enthalpy_of_reaction_abs_error": 0.025318261672509834 - }, - "003179": { - "activation_energy_pred": 144.91662740005995, - "activation_energy_ref": 148.52819446867215, - "activation_energy_abs_error": 3.611567068612203, - "enthalpy_of_reaction_pred": 106.36227369238622, - "enthalpy_of_reaction_ref": 101.80090123508126, - "enthalpy_of_reaction_abs_error": 4.561372457304969 - }, - "008591": { - "activation_energy_pred": 117.01426510812598, - "activation_energy_ref": 129.44931177640683, - "activation_energy_abs_error": 12.435046668280847, - "enthalpy_of_reaction_pred": 75.27332200229284, - "enthalpy_of_reaction_ref": 70.34581272859941, - "enthalpy_of_reaction_abs_error": 4.927509273693431 - }, - "000398": { - "activation_energy_pred": 94.13387762740604, - "activation_energy_ref": 96.3191384342208, - "activation_energy_abs_error": 2.1852608068147674, - "enthalpy_of_reaction_pred": 74.78914057431393, - "enthalpy_of_reaction_ref": 77.21916270197835, - "enthalpy_of_reaction_abs_error": 2.430022127664415 - }, - "004738": { - "activation_energy_pred": 71.54625101009151, - "activation_energy_ref": 74.34643290625536, - "activation_energy_abs_error": 2.800181896163849, - "enthalpy_of_reaction_pred": 13.129198721697321, - "enthalpy_of_reaction_ref": 14.816423151933122, - "enthalpy_of_reaction_abs_error": 1.6872244302358013 - }, - "010936": { - "activation_energy_pred": 91.4539897236391, - "activation_energy_ref": 93.32761858936283, - "activation_energy_abs_error": 1.873628865723731, - "enthalpy_of_reaction_pred": 90.39554660199792, - "enthalpy_of_reaction_ref": 73.29912571917521, - "enthalpy_of_reaction_abs_error": 17.096420882822713 - }, - "007981": { - "activation_energy_pred": 134.0169152537419, - "activation_energy_ref": 139.01677098017535, - "activation_energy_abs_error": 4.999855726433452, - "enthalpy_of_reaction_pred": 105.2137503050908, - "enthalpy_of_reaction_ref": 102.12272711264086, - "enthalpy_of_reaction_abs_error": 3.0910231924499385 - }, - "006853": { - "activation_energy_pred": 79.69851505343104, - "activation_energy_ref": 80.06955247101723, - "activation_energy_abs_error": 0.37103741758619435, - "enthalpy_of_reaction_pred": 77.37894821236841, - "enthalpy_of_reaction_ref": 71.38172974059125, - "enthalpy_of_reaction_abs_error": 5.99721847177716 - }, - "009027": { - "activation_energy_pred": 50.6701494405861, - "activation_energy_ref": 53.15470907490817, - "activation_energy_abs_error": 2.4845596343220677, - "enthalpy_of_reaction_pred": -33.667499294970185, - "enthalpy_of_reaction_ref": -33.58603680727538, - "enthalpy_of_reaction_abs_error": 0.08146248769480735 - }, - "010338": { - "activation_energy_pred": 66.14143506975961, - "activation_energy_ref": 79.54031206673244, - "activation_energy_abs_error": 13.398876996972831, - "enthalpy_of_reaction_pred": 6.9361804567452054, - "enthalpy_of_reaction_ref": 10.102847443777137, - "enthalpy_of_reaction_abs_error": 3.166666987031931 - }, - "009215": { - "activation_energy_pred": 73.91085798398126, - "activation_energy_ref": 75.74261915837997, - "activation_energy_abs_error": 1.8317611743987072, - "enthalpy_of_reaction_pred": 66.07387487051892, - "enthalpy_of_reaction_ref": 68.26066395809175, - "enthalpy_of_reaction_abs_error": 2.1867890875728335 - }, - "001078": { - "activation_energy_pred": 53.09105658050976, - "activation_energy_ref": 53.6033967184776, - "activation_energy_abs_error": 0.5123401379678398, - "enthalpy_of_reaction_pred": 38.64443397332798, - "enthalpy_of_reaction_ref": 37.900132782553555, - "enthalpy_of_reaction_abs_error": 0.7443011907744221 - }, - "001844": { - "activation_energy_pred": 89.06686268333578, - "activation_energy_ref": 90.95962388711632, - "activation_energy_abs_error": 1.8927612037805375, - "enthalpy_of_reaction_pred": 56.73930734023452, - "enthalpy_of_reaction_ref": 48.405919167853426, - "enthalpy_of_reaction_abs_error": 8.333388172381092 - }, - "000996": { - "activation_energy_pred": 69.23794420223567, - "activation_energy_ref": 72.29974124074215, - "activation_energy_abs_error": 3.0617970385064837, - "enthalpy_of_reaction_pred": 64.26100952384877, - "enthalpy_of_reaction_ref": 67.55221438466106, - "enthalpy_of_reaction_abs_error": 3.291204860812286 - }, - "001424": { - "activation_energy_pred": 51.86371296073776, - "activation_energy_ref": 51.98972529152525, - "activation_energy_abs_error": 0.1260123307874892, - "enthalpy_of_reaction_pred": 29.501287007617066, - "enthalpy_of_reaction_ref": 27.805809489946114, - "enthalpy_of_reaction_abs_error": 1.6954775176709518 - }, - "004156": { - "activation_energy_pred": 72.27815316870692, - "activation_energy_ref": 73.18551350160851, - "activation_energy_abs_error": 0.9073603329015896, - "enthalpy_of_reaction_pred": 5.44985607318813, - "enthalpy_of_reaction_ref": 4.830395691387821, - "enthalpy_of_reaction_abs_error": 0.6194603818003088 - }, - "005084": { - "activation_energy_pred": 69.02400357127772, - "activation_energy_ref": 72.25777936997474, - "activation_energy_abs_error": 3.2337757986970246, - "enthalpy_of_reaction_pred": 10.156549954524962, - "enthalpy_of_reaction_ref": 8.355613265681313, - "enthalpy_of_reaction_abs_error": 1.8009366888436489 - }, - "006601": { - "activation_energy_pred": 82.53604342212202, - "activation_energy_ref": 86.49871454559616, - "activation_energy_abs_error": 3.962671123474138, - "enthalpy_of_reaction_pred": 64.6776307526161, - "enthalpy_of_reaction_ref": 65.60359585747938, - "enthalpy_of_reaction_abs_error": 0.9259651048632804 - }, - "010764": { - "activation_energy_pred": 99.3810531028139, - "activation_energy_ref": 102.54692632541992, - "activation_energy_abs_error": 3.1658732226060238, - "enthalpy_of_reaction_pred": 89.20198308184627, - "enthalpy_of_reaction_ref": 90.04942820538417, - "enthalpy_of_reaction_abs_error": 0.8474451235379092 - }, - "009649": { - "activation_energy_pred": 89.94514527361025, - "activation_energy_ref": 98.7381075489975, - "activation_energy_abs_error": 8.792962275387254, - "enthalpy_of_reaction_pred": 12.498636862001149, - "enthalpy_of_reaction_ref": 14.721654478373239, - "enthalpy_of_reaction_abs_error": 2.22301761637209 - }, - "003373": { - "activation_energy_pred": 70.21756709142937, - "activation_energy_ref": 72.64796123263659, - "activation_energy_abs_error": 2.4303941412072163, - "enthalpy_of_reaction_pred": 61.232060590642504, - "enthalpy_of_reaction_ref": 62.251847121398896, - "enthalpy_of_reaction_abs_error": 1.0197865307563916 - }, - "011484": { - "activation_energy_pred": 56.02992524806177, - "activation_energy_ref": 59.86407589406008, - "activation_energy_abs_error": 3.8341506459983066, - "enthalpy_of_reaction_pred": 18.78173539263662, - "enthalpy_of_reaction_ref": 20.230726741516264, - "enthalpy_of_reaction_abs_error": 1.4489913488796446 - }, - "006433": { - "activation_energy_pred": 121.27055766113335, - "activation_energy_ref": 124.5895812731469, - "activation_energy_abs_error": 3.3190236120135523, - "enthalpy_of_reaction_pred": 86.0491737833363, - "enthalpy_of_reaction_ref": 83.16315178835066, - "enthalpy_of_reaction_abs_error": 2.88602199498564 - }, - "010556": { - "activation_energy_pred": 34.7034223501978, - "activation_energy_ref": 39.2851117158134, - "activation_energy_abs_error": 4.581689365615603, - "enthalpy_of_reaction_pred": -43.35112785472302, - "enthalpy_of_reaction_ref": -40.551295517216204, - "enthalpy_of_reaction_abs_error": 2.799832337506814 - }, - "002093": { - "activation_energy_pred": 71.6138112093613, - "activation_energy_ref": 73.16181836821488, - "activation_energy_abs_error": 1.5480071588535793, - "enthalpy_of_reaction_pred": 62.324283811904024, - "enthalpy_of_reaction_ref": 62.003484842018224, - "enthalpy_of_reaction_abs_error": 0.32079896988580003 - }, - "003141": { - "activation_energy_pred": 124.91880842085811, - "activation_energy_ref": 127.19156251527602, - "activation_energy_abs_error": 2.2727540944179054, - "enthalpy_of_reaction_pred": 76.27546495790011, - "enthalpy_of_reaction_ref": 75.80122270528227, - "enthalpy_of_reaction_abs_error": 0.4742422526178416 - }, - "001616": { - "activation_energy_pred": 63.82186822872609, - "activation_energy_ref": 69.16271902242443, - "activation_energy_abs_error": 5.340850793698337, - "enthalpy_of_reaction_pred": 2.3420869074761868, - "enthalpy_of_reaction_ref": 3.614929588395171, - "enthalpy_of_reaction_abs_error": 1.2728426809189841 - }, - "004364": { - "activation_energy_pred": 128.1166578521952, - "activation_energy_ref": 130.9539787248068, - "activation_energy_abs_error": 2.837320872611599, - "enthalpy_of_reaction_pred": 65.91623440559488, - "enthalpy_of_reaction_ref": 66.8937114260043, - "enthalpy_of_reaction_abs_error": 0.9774770204094239 - }, - "007185": { - "activation_energy_pred": 91.53280995611567, - "activation_energy_ref": 93.40282283604029, - "activation_energy_abs_error": 1.8700128799246158, - "enthalpy_of_reaction_pred": 20.493260440416634, - "enthalpy_of_reaction_ref": 20.804900273797102, - "enthalpy_of_reaction_abs_error": 0.3116398333804682 - }, - "010132": { - "activation_energy_pred": 66.4567159996368, - "activation_energy_ref": 68.66789161291672, - "activation_energy_abs_error": 2.21117561327992, - "enthalpy_of_reaction_pred": 55.894804849580396, - "enthalpy_of_reaction_ref": 52.18620157544501, - "enthalpy_of_reaction_abs_error": 3.7086032741353847 - }, - "009823": { - "activation_energy_pred": 73.392896456382, - "activation_energy_ref": 74.66564483050024, - "activation_energy_abs_error": 1.2727483741182368, - "enthalpy_of_reaction_pred": -1.8691655127040576, - "enthalpy_of_reaction_ref": -1.4558080586139113, - "enthalpy_of_reaction_abs_error": 0.41335745409014635 - }, - "006057": { - "activation_energy_pred": 61.26584069026285, - "activation_energy_ref": 64.31000771440449, - "activation_energy_abs_error": 3.044167024141643, - "enthalpy_of_reaction_pred": 55.18542275740765, - "enthalpy_of_reaction_ref": 53.56577332256711, - "enthalpy_of_reaction_abs_error": 1.6196494348405395 - }, - "003525": { - "activation_energy_pred": 95.98052307369653, - "activation_energy_ref": 97.45563730460708, - "activation_energy_abs_error": 1.475114230910549, - "enthalpy_of_reaction_pred": 71.81649180714157, - "enthalpy_of_reaction_ref": 70.79302854873822, - "enthalpy_of_reaction_abs_error": 1.0234632584033534 - }, - "001272": { - "activation_energy_pred": 50.489988909248495, - "activation_energy_ref": 50.763337198324734, - "activation_energy_abs_error": 0.27334828907623887, - "enthalpy_of_reaction_pred": 14.379062407911988, - "enthalpy_of_reaction_ref": 15.007025006198091, - "enthalpy_of_reaction_abs_error": 0.6279625982861035 - }, - "004700": { - "activation_energy_pred": 71.03954951569904, - "activation_energy_ref": 71.20418911907473, - "activation_energy_abs_error": 0.16463960337569006, - "enthalpy_of_reaction_pred": 46.81921808308107, - "enthalpy_of_reaction_ref": 46.54252891152282, - "enthalpy_of_reaction_abs_error": 0.276689171558246 - }, - "001040": { - "activation_energy_pred": 79.25937375827925, - "activation_energy_ref": 80.68059783111676, - "activation_energy_abs_error": 1.4212240728375036, - "enthalpy_of_reaction_pred": 61.22080055743572, - "enthalpy_of_reaction_ref": 51.44687489751959, - "enthalpy_of_reaction_abs_error": 9.77392565991613 - }, - "000192": { - "activation_energy_pred": 92.73763350947411, - "activation_energy_ref": 95.44606916094199, - "activation_energy_abs_error": 2.7084356514678802, - "enthalpy_of_reaction_pred": 21.461623296374455, - "enthalpy_of_reaction_ref": 21.830321876477683, - "enthalpy_of_reaction_abs_error": 0.36869858010322787 - }, - "004532": { - "activation_energy_pred": 72.40201353398152, - "activation_energy_ref": 71.4954030776571, - "activation_energy_abs_error": 0.9066104563244153, - "enthalpy_of_reaction_pred": 31.156511889363173, - "enthalpy_of_reaction_ref": 25.238953277555993, - "enthalpy_of_reaction_abs_error": 5.917558611807181 - }, - "010300": { - "activation_energy_pred": 109.68398348905612, - "activation_energy_ref": 113.89867156764376, - "activation_energy_abs_error": 4.214688078587642, - "enthalpy_of_reaction_pred": 100.64217682220624, - "enthalpy_of_reaction_ref": 97.97067371872254, - "enthalpy_of_reaction_abs_error": 2.671503103483701 - }, - "006265": { - "activation_energy_pred": 77.09744738216978, - "activation_energy_ref": 79.69993798364885, - "activation_energy_abs_error": 2.602490601479076, - "enthalpy_of_reaction_pred": -1.5538845828268677, - "enthalpy_of_reaction_ref": -1.1098468496929854, - "enthalpy_of_reaction_abs_error": 0.4440377331338823 - }, - "003717": { - "activation_energy_pred": 110.03304451852455, - "activation_energy_ref": 111.28567966815899, - "activation_energy_abs_error": 1.2526351496344432, - "enthalpy_of_reaction_pred": 51.25567116745515, - "enthalpy_of_reaction_ref": 53.0412580644479, - "enthalpy_of_reaction_abs_error": 1.7855868969927542 - }, - "007171": { - "activation_energy_pred": 50.01706751444726, - "activation_energy_ref": 51.28036997097661, - "activation_energy_abs_error": 1.2633024565293454, - "enthalpy_of_reaction_pred": 30.33452946509351, - "enthalpy_of_reaction_ref": 34.360149157902924, - "enthalpy_of_reaction_abs_error": 4.025619692809414 - }, - "008905": { - "activation_energy_pred": 82.46848322285223, - "activation_energy_ref": 82.24545799620682, - "activation_energy_abs_error": 0.22302522664540447, - "enthalpy_of_reaction_pred": 6.89114032391808, - "enthalpy_of_reaction_ref": 6.704450596327661, - "enthalpy_of_reaction_abs_error": 0.18668972759041935 - }, - "011014": { - "activation_energy_pred": 88.54890115573653, - "activation_energy_ref": 90.0215443209454, - "activation_energy_abs_error": 1.472643165208865, - "enthalpy_of_reaction_pred": 61.0519000593049, - "enthalpy_of_reaction_ref": 64.19023460900644, - "enthalpy_of_reaction_abs_error": 3.13833454970154 - }, - "008139": { - "activation_energy_pred": 89.33710348035675, - "activation_energy_ref": 85.13620911029284, - "activation_energy_abs_error": 4.2008943700639065, - "enthalpy_of_reaction_pred": 78.95535286163795, - "enthalpy_of_reaction_ref": 77.1820824155293, - "enthalpy_of_reaction_abs_error": 1.7732704461086541 - }, - "002403": { - "activation_energy_pred": 83.23416548108798, - "activation_energy_ref": 83.21576751454268, - "activation_energy_abs_error": 0.01839796654530801, - "enthalpy_of_reaction_pred": 5.922777467960259, - "enthalpy_of_reaction_ref": 6.389265463018091, - "enthalpy_of_reaction_abs_error": 0.46648799505783245 - }, - "011828": { - "activation_energy_pred": 82.423443089996, - "activation_energy_ref": 81.84442053371458, - "activation_energy_abs_error": 0.5790225562814157, - "enthalpy_of_reaction_pred": 36.32486713229446, - "enthalpy_of_reaction_ref": 36.184663321153494, - "enthalpy_of_reaction_abs_error": 0.1402038111409638 - }, - "001286": { - "activation_energy_pred": 94.42663849084056, - "activation_energy_ref": 96.46417456812924, - "activation_energy_abs_error": 2.037536077288678, - "enthalpy_of_reaction_pred": 50.03958758088993, - "enthalpy_of_reaction_ref": 49.471907311235555, - "enthalpy_of_reaction_abs_error": 0.5676802696543746 - }, - "000354": { - "activation_energy_pred": 84.65292966540437, - "activation_energy_ref": 86.27769166073995, - "activation_energy_abs_error": 1.6247619953355752, - "enthalpy_of_reaction_pred": 77.11996744855423, - "enthalpy_of_reaction_ref": 80.32776777833351, - "enthalpy_of_reaction_abs_error": 3.2078003297792748 - }, - "005626": { - "activation_energy_pred": 59.56557567571872, - "activation_energy_ref": 62.100785327958874, - "activation_energy_abs_error": 2.5352096522401553, - "enthalpy_of_reaction_pred": 50.77148973947624, - "enthalpy_of_reaction_ref": 55.71520811453229, - "enthalpy_of_reaction_abs_error": 4.943718375056051 - }, - "000166": { - "activation_energy_pred": 99.22341263786075, - "activation_energy_ref": 101.22715064417571, - "activation_energy_abs_error": 2.0037380063149612, - "enthalpy_of_reaction_pred": 52.51679488684749, - "enthalpy_of_reaction_ref": 55.162731411808636, - "enthalpy_of_reaction_abs_error": 2.6459365249611437 - }, - "001888": { - "activation_energy_pred": 104.75208894349635, - "activation_energy_ref": 109.33744078420568, - "activation_energy_abs_error": 4.585351840709336, - "enthalpy_of_reaction_pred": 59.19399457980762, - "enthalpy_of_reaction_ref": 59.73903603904182, - "enthalpy_of_reaction_abs_error": 0.5450414592341986 - }, - "005414": { - "activation_energy_pred": 71.09584968173294, - "activation_energy_ref": 71.9485791080806, - "activation_energy_abs_error": 0.8527294263476506, - "enthalpy_of_reaction_pred": -5.888997368339915, - "enthalpy_of_reaction_ref": -7.135022418515291, - "enthalpy_of_reaction_abs_error": 1.2460250501753762 - }, - "007343": { - "activation_energy_pred": 88.68402155424701, - "activation_energy_ref": 92.39198323525488, - "activation_energy_abs_error": 3.7079616810078733, - "enthalpy_of_reaction_pred": 71.54625101012061, - "enthalpy_of_reaction_ref": 57.847603452100884, - "enthalpy_of_reaction_abs_error": 13.69864755801973 - }, - "006291": { - "activation_energy_pred": 89.53978407810791, - "activation_energy_ref": 91.74408311559819, - "activation_energy_abs_error": 2.204299037490273, - "enthalpy_of_reaction_pred": 85.68885272063198, - "enthalpy_of_reaction_ref": 86.32237541646464, - "enthalpy_of_reaction_abs_error": 0.633522695832653 - }, - "011226": { - "activation_energy_pred": 89.38214361318387, - "activation_energy_ref": 89.91061357664876, - "activation_energy_abs_error": 0.528469963464886, - "enthalpy_of_reaction_pred": 33.802619693480665, - "enthalpy_of_reaction_ref": 37.56198425457114, - "enthalpy_of_reaction_abs_error": 3.7593645610904787 - }, - "002631": { - "activation_energy_pred": 64.29478962349822, - "activation_energy_ref": 66.14876954251667, - "activation_energy_abs_error": 1.8539799190184567, - "enthalpy_of_reaction_pred": -4.278812619420933, - "enthalpy_of_reaction_ref": -1.9433498323196545, - "enthalpy_of_reaction_abs_error": 2.335462787101278 - }, - "000502": { - "activation_energy_pred": 80.66687790938886, - "activation_energy_ref": 82.50568848729017, - "activation_energy_abs_error": 1.838810577901313, - "enthalpy_of_reaction_pred": 15.088444500084734, - "enthalpy_of_reaction_ref": 16.922052136651473, - "enthalpy_of_reaction_abs_error": 1.8336076365667395 - }, - "005070": { - "activation_energy_pred": 102.95048363006208, - "activation_energy_ref": 102.39936289712205, - "activation_energy_abs_error": 0.5511207329400349, - "enthalpy_of_reaction_pred": 17.543131739657838, - "enthalpy_of_reaction_ref": 17.126910001592478, - "enthalpy_of_reaction_abs_error": 0.4162217380653601 - }, - "011642": { - "activation_energy_pred": 88.03093962810817, - "activation_energy_ref": 87.99756912502926, - "activation_energy_abs_error": 0.033370503078913316, - "enthalpy_of_reaction_pred": 70.19504702501581, - "enthalpy_of_reaction_ref": 70.72312612942187, - "enthalpy_of_reaction_abs_error": 0.5280791044060607 - }, - "010790": { - "activation_energy_pred": 95.9354829408403, - "activation_energy_ref": 98.61052264113096, - "activation_energy_abs_error": 2.675039700290654, - "enthalpy_of_reaction_pred": 6.530819261242868, - "enthalpy_of_reaction_ref": 7.989686274842825, - "enthalpy_of_reaction_abs_error": 1.4588670135999564 - }, - "007727": { - "activation_energy_pred": 71.81649180711247, - "activation_energy_ref": 73.36369851257768, - "activation_energy_abs_error": 1.5472067054652143, - "enthalpy_of_reaction_pred": 13.624640182912117, - "enthalpy_of_reaction_ref": 14.48266756668454, - "enthalpy_of_reaction_abs_error": 0.8580273837724235 - }, - "002255": { - "activation_energy_pred": 91.6341502549767, - "activation_energy_ref": 93.7004897252773, - "activation_energy_abs_error": 2.0663394703005906, - "enthalpy_of_reaction_pred": 59.959676838014275, - "enthalpy_of_reaction_ref": 57.68151450162986, - "enthalpy_of_reaction_abs_error": 2.278162336384412 - }, - "003387": { - "activation_energy_pred": 59.01383404847002, - "activation_energy_ref": 59.74358830630081, - "activation_energy_abs_error": 0.7297542578307912, - "enthalpy_of_reaction_pred": 0.14638043171726167, - "enthalpy_of_reaction_ref": 0.8309340844280086, - "enthalpy_of_reaction_abs_error": 0.684553652710747 - }, - "011470": { - "activation_energy_pred": 55.06156239210395, - "activation_energy_ref": 58.77852357469965, - "activation_energy_abs_error": 3.7169611825956963, - "enthalpy_of_reaction_pred": 17.09273041129927, - "enthalpy_of_reaction_ref": 18.99959938315442, - "enthalpy_of_reaction_abs_error": 1.9068689718551468 - }, - "007515": { - "activation_energy_pred": 111.74456956630456, - "activation_energy_ref": 117.70588454740937, - "activation_energy_abs_error": 5.961314981104806, - "enthalpy_of_reaction_pred": 64.70015081902966, - "enthalpy_of_reaction_ref": 66.51389194073272, - "enthalpy_of_reaction_abs_error": 1.8137411217030603 - }, - "003989": { - "activation_energy_pred": 90.19286600424675, - "activation_energy_ref": 89.77231338017737, - "activation_energy_abs_error": 0.4205526240693871, - "enthalpy_of_reaction_pred": 81.13979930419009, - "enthalpy_of_reaction_ref": 77.90727858463652, - "enthalpy_of_reaction_abs_error": 3.232520719553577 - }, - "002067": { - "activation_energy_pred": 131.123086719017, - "activation_energy_ref": 134.0862511357991, - "activation_energy_abs_error": 2.9631644167820923, - "enthalpy_of_reaction_pred": 100.25933569308836, - "enthalpy_of_reaction_ref": 92.89000749160186, - "enthalpy_of_reaction_abs_error": 7.369328201486496 - }, - "000730": { - "activation_energy_pred": 74.51889977729297, - "activation_energy_ref": 76.22013126028469, - "activation_energy_abs_error": 1.701231482991716, - "enthalpy_of_reaction_pred": 3.389269995910581, - "enthalpy_of_reaction_ref": 2.497370333818253, - "enthalpy_of_reaction_abs_error": 0.8918996620923281 - }, - "004390": { - "activation_energy_pred": 126.78797393356217, - "activation_energy_ref": 130.2632623174868, - "activation_energy_abs_error": 3.475288383924635, - "enthalpy_of_reaction_pred": 76.54570575492107, - "enthalpy_of_reaction_ref": 74.43659647624008, - "enthalpy_of_reaction_abs_error": 2.1091092786809895 - }, - "005242": { - "activation_energy_pred": 92.4336126128328, - "activation_energy_ref": 95.44129783008248, - "activation_energy_abs_error": 3.007685217249673, - "enthalpy_of_reaction_pred": 27.891102258727187, - "enthalpy_of_reaction_ref": 30.101364501198987, - "enthalpy_of_reaction_abs_error": 2.2102622424717993 - }, - "007388": { - "activation_energy_pred": 70.17252695860225, - "activation_energy_ref": 70.51978545688326, - "activation_energy_abs_error": 0.34725849828100763, - "enthalpy_of_reaction_pred": 71.14088981456007, - "enthalpy_of_reaction_ref": 67.90886389929801, - "enthalpy_of_reaction_abs_error": 3.2320259152620565 - }, - "003728": { - "activation_energy_pred": 73.98967821645783, - "activation_energy_ref": 67.16033705425798, - "activation_energy_abs_error": 6.829341162199853, - "enthalpy_of_reaction_pred": 26.359737742313882, - "enthalpy_of_reaction_ref": 25.70109484923887, - "enthalpy_of_reaction_abs_error": 0.6586428930750117 - }, - "009212": { - "activation_energy_pred": 86.11673398254788, - "activation_energy_ref": 87.03782065349515, - "activation_energy_abs_error": 0.9210866709472612, - "enthalpy_of_reaction_pred": 58.25941182344104, - "enthalpy_of_reaction_ref": 59.44098662000033, - "enthalpy_of_reaction_abs_error": 1.181574796559289 - }, - "001843": { - "activation_energy_pred": 112.49899179130443, - "activation_energy_ref": 115.04936639609514, - "activation_energy_abs_error": 2.5503746047907043, - "enthalpy_of_reaction_pred": 47.24709934502607, - "enthalpy_of_reaction_ref": 43.205966092442395, - "enthalpy_of_reaction_abs_error": 4.041133252583677 - }, - "000991": { - "activation_energy_pred": 110.1231247841788, - "activation_energy_ref": 113.97329266977613, - "activation_energy_abs_error": 3.8501678855973296, - "enthalpy_of_reaction_pred": 50.444948776392266, - "enthalpy_of_reaction_ref": 51.83031686936738, - "enthalpy_of_reaction_abs_error": 1.3853680929751135 - }, - "006068": { - "activation_energy_pred": 110.2469851495116, - "activation_energy_ref": 113.58537831253489, - "activation_energy_abs_error": 3.3383931630232837, - "enthalpy_of_reaction_pred": 41.932363670377526, - "enthalpy_of_reaction_ref": 42.53066985134501, - "enthalpy_of_reaction_abs_error": 0.5983061809674837 - }, - "007986": { - "activation_energy_pred": 132.50807080374216, - "activation_energy_ref": 129.48646548143006, - "activation_energy_abs_error": 3.021605322312098, - "enthalpy_of_reaction_pred": 110.91132710882812, - "enthalpy_of_reaction_ref": 116.82330442708917, - "enthalpy_of_reaction_abs_error": 5.9119773182610516 - }, - "010931": { - "activation_energy_pred": 108.18639907226316, - "activation_energy_ref": 109.31721119728172, - "activation_energy_abs_error": 1.130812125018565, - "enthalpy_of_reaction_pred": 34.90610294797807, - "enthalpy_of_reaction_ref": 33.93336994003039, - "enthalpy_of_reaction_abs_error": 0.9727330079476815 - }, - "009020": { - "activation_energy_pred": 36.775268460653024, - "activation_energy_ref": 37.21104244046728, - "activation_energy_abs_error": 0.4357739798142575, - "enthalpy_of_reaction_pred": -33.50985883001704, - "enthalpy_of_reaction_ref": -31.19875491174753, - "enthalpy_of_reaction_abs_error": 2.3111039182695094 - }, - "006854": { - "activation_energy_pred": 90.5306670005084, - "activation_energy_ref": 92.05505703299423, - "activation_energy_abs_error": 1.524390032485826, - "enthalpy_of_reaction_pred": 63.258866568270605, - "enthalpy_of_reaction_ref": 46.07427803336759, - "enthalpy_of_reaction_abs_error": 17.184588534903014 - }, - "001629": { - "activation_energy_pred": 75.08190143771935, - "activation_energy_ref": 78.5841345632216, - "activation_energy_abs_error": 3.5022331255022436, - "enthalpy_of_reaction_pred": 68.39344171158154, - "enthalpy_of_reaction_ref": 72.91240783425746, - "enthalpy_of_reaction_abs_error": 4.51896612267592 - }, - "005289": { - "activation_energy_pred": 91.29634925871505, - "activation_energy_ref": 89.80189982327283, - "activation_energy_abs_error": 1.4944494354422204, - "enthalpy_of_reaction_pred": 60.88299956114497, - "enthalpy_of_reaction_ref": 51.77054584113648, - "enthalpy_of_reaction_abs_error": 9.112453720008489 - }, - "002890": { - "activation_energy_pred": 86.54461524452199, - "activation_energy_ref": 87.23793216244667, - "activation_energy_abs_error": 0.6933169179246761, - "enthalpy_of_reaction_pred": 63.56288746491191, - "enthalpy_of_reaction_ref": 64.11526128579862, - "enthalpy_of_reaction_abs_error": 0.5523738208867144 - }, - "003942": { - "activation_energy_pred": 91.40894959081197, - "activation_energy_ref": 94.17677711707074, - "activation_energy_abs_error": 2.7678275262587704, - "enthalpy_of_reaction_pred": 80.8920785736118, - "enthalpy_of_reaction_ref": 78.59553120163037, - "enthalpy_of_reaction_abs_error": 2.2965473719814327 - }, - "010569": { - "activation_energy_pred": 96.79124546473031, - "activation_energy_ref": 100.54716427190579, - "activation_energy_abs_error": 3.755918807175476, - "enthalpy_of_reaction_pred": 48.30554246669635, - "enthalpy_of_reaction_ref": 49.644971092027845, - "enthalpy_of_reaction_abs_error": 1.339428625331493 - }, - "009444": { - "activation_energy_pred": 87.26525736987242, - "activation_energy_ref": 88.2003034351801, - "activation_energy_abs_error": 0.935046065307688, - "enthalpy_of_reaction_pred": 82.6036036213336, - "enthalpy_of_reaction_ref": 79.71234384545824, - "enthalpy_of_reaction_abs_error": 2.891259775875369 - }, - "008596": { - "activation_energy_pred": 59.205254613014404, - "activation_energy_ref": 63.35841849728604, - "activation_energy_abs_error": 4.153163884271635, - "enthalpy_of_reaction_pred": 37.34953015431529, - "enthalpy_of_reaction_ref": 43.23972628911724, - "enthalpy_of_reaction_abs_error": 5.890196134801954 - }, - "011689": { - "activation_energy_pred": 62.51570437644841, - "activation_energy_ref": 63.21798301168019, - "activation_energy_abs_error": 0.702278635231778, - "enthalpy_of_reaction_pred": 57.35860916672391, - "enthalpy_of_reaction_ref": 56.92602907883702, - "enthalpy_of_reaction_abs_error": 0.4325800878868904 - }, - "009676": { - "activation_energy_pred": 83.0990450825775, - "activation_energy_ref": 84.13009860905004, - "activation_energy_abs_error": 1.0310535264725331, - "enthalpy_of_reaction_pred": 102.12850120579242, - "enthalpy_of_reaction_ref": 42.1534016939695, - "enthalpy_of_reaction_abs_error": 59.97509951182292 - }, - "004955": { - "activation_energy_pred": 105.04484980693087, - "activation_energy_ref": 108.07674944755854, - "activation_energy_abs_error": 3.031899640627671, - "enthalpy_of_reaction_pred": 49.12752489093691, - "enthalpy_of_reaction_ref": 48.17441179230809, - "enthalpy_of_reaction_abs_error": 0.953113098628819 - }, - "005887": { - "activation_energy_pred": 83.81968720792793, - "activation_energy_ref": 86.20899449879653, - "activation_energy_abs_error": 2.389307290868601, - "enthalpy_of_reaction_pred": 77.93068983961712, - "enthalpy_of_reaction_ref": 79.38046106215916, - "enthalpy_of_reaction_abs_error": 1.44977122254204 - }, - "004169": { - "activation_energy_pred": 92.64755324379075, - "activation_energy_ref": 97.35666318814037, - "activation_energy_abs_error": 4.7091099443496205, - "enthalpy_of_reaction_pred": -6.665939659753349, - "enthalpy_of_reaction_ref": -7.029459264624165, - "enthalpy_of_reaction_abs_error": 0.3635196048708167 - }, - "002864": { - "activation_energy_pred": 126.75419383391272, - "activation_energy_ref": 117.51046461286023, - "activation_energy_abs_error": 9.24372922105249, - "enthalpy_of_reaction_pred": 83.36928587956936, - "enthalpy_of_reaction_ref": 82.85628604973317, - "enthalpy_of_reaction_abs_error": 0.5129998298361897 - }, - "002058": { - "activation_energy_pred": 91.28508922550827, - "activation_energy_ref": 91.84169296364416, - "activation_energy_abs_error": 0.556603738135891, - "enthalpy_of_reaction_pred": 44.47713117560488, - "enthalpy_of_reaction_ref": 43.559701766847866, - "enthalpy_of_reaction_abs_error": 0.9174294087570161 - }, - "008562": { - "activation_energy_pred": 49.251385256269714, - "activation_energy_ref": 39.432289413991384, - "activation_energy_abs_error": 9.81909584227833, - "enthalpy_of_reaction_pred": -2.905088567902567, - "enthalpy_of_reaction_ref": -3.49503662873758, - "enthalpy_of_reaction_abs_error": 0.5899480608350132 - }, - "007718": { - "activation_energy_pred": 66.97467752723605, - "activation_energy_ref": 84.44657986311358, - "activation_energy_abs_error": 17.47190233587753, - "enthalpy_of_reaction_pred": 27.20424023299711, - "enthalpy_of_reaction_ref": 29.447420586948283, - "enthalpy_of_reaction_abs_error": 2.2431803539511748 - }, - "009682": { - "activation_energy_pred": 137.28232488434878, - "activation_energy_ref": 120.18650627750321, - "activation_energy_abs_error": 17.09581860684557, - "enthalpy_of_reaction_pred": 31.505572918831604, - "enthalpy_of_reaction_ref": 34.733188905607676, - "enthalpy_of_reaction_abs_error": 3.2276159867760725 - }, - "008750": { - "activation_energy_pred": 114.55957786852377, - "activation_energy_ref": 139.67290860472713, - "activation_energy_abs_error": 25.113330736203352, - "enthalpy_of_reaction_pred": 78.82023246312747, - "enthalpy_of_reaction_ref": 80.38652613174054, - "enthalpy_of_reaction_abs_error": 1.5662936686130706 - }, - "005873": { - "activation_energy_pred": 57.53876969809062, - "activation_energy_ref": 59.12968288362026, - "activation_energy_abs_error": 1.5909131855296437, - "enthalpy_of_reaction_pred": 1.914205645531183, - "enthalpy_of_reaction_ref": 3.4546951756055932, - "enthalpy_of_reaction_abs_error": 1.5404895300744101 - }, - "011219": { - "activation_energy_pred": 122.9595626424998, - "activation_energy_ref": 122.83975786555675, - "activation_energy_abs_error": 0.11980477694305591, - "enthalpy_of_reaction_pred": 58.84493355033919, - "enthalpy_of_reaction_ref": 63.09879882383393, - "enthalpy_of_reaction_abs_error": 4.253865273494739 - }, - "008334": { - "activation_energy_pred": 130.52630495894118, - "activation_energy_ref": 132.97865309173358, - "activation_energy_abs_error": 2.4523481327923946, - "enthalpy_of_reaction_pred": 93.09795457217842, - "enthalpy_of_reaction_ref": 96.12511772025027, - "enthalpy_of_reaction_abs_error": 3.0271631480718497 - }, - "000159": { - "activation_energy_pred": 101.47541927965358, - "activation_energy_ref": 104.47321122646099, - "activation_energy_abs_error": 2.9977919468074106, - "enthalpy_of_reaction_pred": 11.823034869448747, - "enthalpy_of_reaction_ref": 11.426326309301658, - "enthalpy_of_reaction_abs_error": 0.3967085601470899 - }, - "000965": { - "activation_energy_pred": 129.95204326527892, - "activation_energy_ref": 137.17292237226502, - "activation_energy_abs_error": 7.220879106986104, - "enthalpy_of_reaction_pred": 68.31462147910497, - "enthalpy_of_reaction_ref": 72.71448802761734, - "enthalpy_of_reaction_abs_error": 4.399866548512364 - }, - "005619": { - "activation_energy_pred": 91.85935091917054, - "activation_energy_ref": 93.63203886084375, - "activation_energy_abs_error": 1.7726879416732118, - "enthalpy_of_reaction_pred": 41.83102337148739, - "enthalpy_of_reaction_ref": 42.82972981155035, - "enthalpy_of_reaction_abs_error": 0.9987064400629606 - }, - "007972": { - "activation_energy_pred": 76.38806528996793, - "activation_energy_ref": 80.09115573886083, - "activation_energy_abs_error": 3.703090448892908, - "enthalpy_of_reaction_pred": 40.35595902110799, - "enthalpy_of_reaction_ref": 37.02557041324326, - "enthalpy_of_reaction_abs_error": 3.330388607864734 - }, - "008106": { - "activation_energy_pred": 106.65503455582075, - "activation_energy_ref": 110.14819868275663, - "activation_energy_abs_error": 3.4931641269358806, - "enthalpy_of_reaction_pred": 28.57796428448637, - "enthalpy_of_reaction_ref": 29.65036379499361, - "enthalpy_of_reaction_abs_error": 1.072399510507239 - }, - "011817": { - "activation_energy_pred": 80.28403678030008, - "activation_energy_ref": 81.73713812942151, - "activation_energy_abs_error": 1.4531013491214253, - "enthalpy_of_reaction_pred": 21.799424292665208, - "enthalpy_of_reaction_ref": 21.638609016750706, - "enthalpy_of_reaction_abs_error": 0.1608152759145014 - }, - "000396": { - "activation_energy_pred": 59.07013421453303, - "activation_energy_ref": 59.271994622511556, - "activation_energy_abs_error": 0.2018604079785291, - "enthalpy_of_reaction_pred": 17.903452802362153, - "enthalpy_of_reaction_ref": 17.93947148777079, - "enthalpy_of_reaction_abs_error": 0.036018685408635065 - }, - "001244": { - "activation_energy_pred": 114.06413640736719, - "activation_energy_ref": 116.40881259730668, - "activation_energy_abs_error": 2.3446761899394915, - "enthalpy_of_reaction_pred": 33.262138099438744, - "enthalpy_of_reaction_ref": 34.447069759014994, - "enthalpy_of_reaction_abs_error": 1.1849316595762502 - }, - "004736": { - "activation_energy_pred": 80.59931771014817, - "activation_energy_ref": 82.1937526606489, - "activation_energy_abs_error": 1.5944349505007267, - "enthalpy_of_reaction_pred": 15.606406027683988, - "enthalpy_of_reaction_ref": 16.380370730010327, - "enthalpy_of_reaction_abs_error": 0.7739647023263387 - }, - "009815": { - "activation_energy_pred": 69.47440489963628, - "activation_energy_ref": 70.95272531142109, - "activation_energy_abs_error": 1.4783204117848072, - "enthalpy_of_reaction_pred": 68.43848184440867, - "enthalpy_of_reaction_ref": 67.37602541851811, - "enthalpy_of_reaction_abs_error": 1.0624564258905593 - }, - "006061": { - "activation_energy_pred": 46.89803831555764, - "activation_energy_ref": 46.79959518634132, - "activation_energy_abs_error": 0.09844312921632081, - "enthalpy_of_reaction_pred": 21.64178382771206, - "enthalpy_of_reaction_ref": 21.84678157491726, - "enthalpy_of_reaction_abs_error": 0.2049977472051978 - }, - "010104": { - "activation_energy_pred": 111.0464475073386, - "activation_energy_ref": 112.76591390863177, - "activation_energy_abs_error": 1.7194664012931753, - "enthalpy_of_reaction_pred": 27.49700109643163, - "enthalpy_of_reaction_ref": 30.16319344661315, - "enthalpy_of_reaction_abs_error": 2.666192350181518 - }, - "009029": { - "activation_energy_pred": 107.62339741180767, - "activation_energy_ref": 107.9007005415624, - "activation_energy_abs_error": 0.2773031297547277, - "enthalpy_of_reaction_pred": 87.24273730345885, - "enthalpy_of_reaction_ref": 78.65847636092803, - "enthalpy_of_reaction_abs_error": 8.584260942530818 - }, - "010938": { - "activation_energy_pred": 86.7247757758596, - "activation_energy_ref": 87.80353805716732, - "activation_energy_abs_error": 1.0787622813077178, - "enthalpy_of_reaction_pred": 56.43528644359321, - "enthalpy_of_reaction_ref": 55.005543871055124, - "enthalpy_of_reaction_abs_error": 1.429742572538089 - }, - "003513": { - "activation_energy_pred": 79.36071405714029, - "activation_energy_ref": 80.60339289606782, - "activation_energy_abs_error": 1.2426788389275316, - "enthalpy_of_reaction_pred": 34.421921519970056, - "enthalpy_of_reaction_ref": 33.27015432267217, - "enthalpy_of_reaction_abs_error": 1.151767197297886 - }, - "006253": { - "activation_energy_pred": 95.6877622102329, - "activation_energy_ref": 101.43117078396608, - "activation_energy_abs_error": 5.743408573733177, - "enthalpy_of_reaction_pred": 20.67342097175424, - "enthalpy_of_reaction_ref": 21.218952847004402, - "enthalpy_of_reaction_abs_error": 0.5455318752501626 - }, - "010336": { - "activation_energy_pred": 66.2089952690294, - "activation_energy_ref": 67.70001733332174, - "activation_energy_abs_error": 1.4910220642923377, - "enthalpy_of_reaction_pred": -10.291670353035443, - "enthalpy_of_reaction_ref": -8.870060071902117, - "enthalpy_of_reaction_abs_error": 1.4216102811333258 - }, - "007381": { - "activation_energy_pred": 99.11081230576383, - "activation_energy_ref": 102.56446138676256, - "activation_energy_abs_error": 3.45364908099873, - "enthalpy_of_reaction_pred": 19.592457783670397, - "enthalpy_of_reaction_ref": 21.945157863083296, - "enthalpy_of_reaction_abs_error": 2.352700079412898 - }, - "003721": { - "activation_energy_pred": 72.82989479592652, - "activation_energy_ref": 63.52675455910503, - "activation_energy_abs_error": 9.303140236821491, - "enthalpy_of_reaction_pred": 25.166174222162226, - "enthalpy_of_reaction_ref": 19.595563306618715, - "enthalpy_of_reaction_abs_error": 5.5706109155435115 - }, - "001076": { - "activation_energy_pred": 98.34513004755718, - "activation_energy_ref": 100.65907945300569, - "activation_energy_abs_error": 2.3139494054485112, - "enthalpy_of_reaction_pred": 35.9307659699698, - "enthalpy_of_reaction_ref": 37.189021753292764, - "enthalpy_of_reaction_abs_error": 1.2582557833229657 - }, - "004504": { - "activation_energy_pred": 75.71246329744463, - "activation_energy_ref": 77.98535092605744, - "activation_energy_abs_error": 2.272887628612807, - "enthalpy_of_reaction_pred": 38.17151257855585, - "enthalpy_of_reaction_ref": 39.175384597474476, - "enthalpy_of_reaction_abs_error": 1.0038720189186279 - }, - "000998": { - "activation_energy_pred": 70.30764735711273, - "activation_energy_ref": 71.53222188091604, - "activation_energy_abs_error": 1.2245745238033123, - "enthalpy_of_reaction_pred": 66.59183639814728, - "enthalpy_of_reaction_ref": 68.31326487506158, - "enthalpy_of_reaction_abs_error": 1.7214284769142978 - }, - "010752": { - "activation_energy_pred": 89.62986434379127, - "activation_energy_ref": 81.70637993796845, - "activation_energy_abs_error": 7.923484405822819, - "enthalpy_of_reaction_pred": 68.41596177799511, - "enthalpy_of_reaction_ref": 68.04615104448749, - "enthalpy_of_reaction_abs_error": 0.36981073350762017 - }, - "006637": { - "activation_energy_pred": 81.3199598355277, - "activation_energy_ref": 84.6487603962014, - "activation_energy_abs_error": 3.328800560673699, - "enthalpy_of_reaction_pred": 52.13395375775872, - "enthalpy_of_reaction_ref": 52.23184247134486, - "enthalpy_of_reaction_abs_error": 0.09788871358614415 - }, - "011680": { - "activation_energy_pred": 101.97086074086837, - "activation_energy_ref": 103.27419804484816, - "activation_energy_abs_error": 1.303337303979788, - "enthalpy_of_reaction_pred": 57.24600883462699, - "enthalpy_of_reaction_ref": 57.53319567753351, - "enthalpy_of_reaction_abs_error": 0.28718684290652163 - }, - "003345": { - "activation_energy_pred": 77.50280857767211, - "activation_energy_ref": 80.78709641337628, - "activation_energy_abs_error": 3.2842878357041627, - "enthalpy_of_reaction_pred": 19.873958613927243, - "enthalpy_of_reaction_ref": 21.200896513531916, - "enthalpy_of_reaction_abs_error": 1.3269378996046726 - }, - "002297": { - "activation_energy_pred": 78.41487126759603, - "activation_energy_ref": 81.57407132719527, - "activation_energy_abs_error": 3.159200059599243, - "enthalpy_of_reaction_pred": 71.38861054516747, - "enthalpy_of_reaction_ref": 76.56750273393118, - "enthalpy_of_reaction_abs_error": 5.178892188763712 - }, - "001412": { - "activation_energy_pred": 116.2035427170631, - "activation_energy_ref": 116.14250499085756, - "activation_energy_abs_error": 0.06103772620554082, - "enthalpy_of_reaction_pred": 83.14408521540463, - "enthalpy_of_reaction_ref": 83.79055368422996, - "enthalpy_of_reaction_abs_error": 0.6464684688253328 - }, - "004160": { - "activation_energy_pred": 89.16820298222592, - "activation_energy_ref": 90.15216455471818, - "activation_energy_abs_error": 0.9839615724922623, - "enthalpy_of_reaction_pred": 81.75910113067948, - "enthalpy_of_reaction_ref": 82.6672364656697, - "enthalpy_of_reaction_abs_error": 0.9081353349902201 - }, - "001620": { - "activation_energy_pred": 44.679811773385154, - "activation_energy_ref": 43.92175382404821, - "activation_energy_abs_error": 0.7580579493369441, - "enthalpy_of_reaction_pred": 21.123822300112806, - "enthalpy_of_reaction_ref": 21.23020998996799, - "enthalpy_of_reaction_abs_error": 0.10638768985518254 - }, - "005280": { - "activation_energy_pred": 92.64755324379075, - "activation_energy_ref": 92.63384878382203, - "activation_energy_abs_error": 0.013704459968721494, - "enthalpy_of_reaction_pred": 91.17248889341136, - "enthalpy_of_reaction_ref": 87.86723428254481, - "enthalpy_of_reaction_abs_error": 3.305254610866541 - }, - "004352": { - "activation_energy_pred": 77.58162881011958, - "activation_energy_ref": 78.7845052962657, - "activation_energy_abs_error": 1.202876486146124, - "enthalpy_of_reaction_pred": 1.9592457783583086, - "enthalpy_of_reaction_ref": 0.03752186486963183, - "enthalpy_of_reaction_abs_error": 1.9217239134886768 - }, - "010560": { - "activation_energy_pred": 126.99065453128424, - "activation_energy_ref": 132.59405411788612, - "activation_energy_abs_error": 5.603399586601881, - "enthalpy_of_reaction_pred": 82.62612368777627, - "enthalpy_of_reaction_ref": 72.08947794663254, - "enthalpy_of_reaction_abs_error": 10.53664574114373 - }, - "002899": { - "activation_energy_pred": 67.48137902165763, - "activation_energy_ref": 69.77490820677485, - "activation_energy_abs_error": 2.2935291851172224, - "enthalpy_of_reaction_pred": 61.18702045781538, - "enthalpy_of_reaction_ref": 64.260483037011, - "enthalpy_of_reaction_abs_error": 3.0734625791956205 - }, - "006405": { - "activation_energy_pred": 103.59230552296503, - "activation_energy_ref": 112.85543942695949, - "activation_energy_abs_error": 9.263133903994458, - "enthalpy_of_reaction_pred": 41.346841943537584, - "enthalpy_of_reaction_ref": 40.66539436840685, - "enthalpy_of_reaction_abs_error": 0.6814475751307327 - }, - "003177": { - "activation_energy_pred": 60.849219461524626, - "activation_energy_ref": 60.81979380964185, - "activation_energy_abs_error": 0.029425651882775128, - "enthalpy_of_reaction_pred": 58.55217268690467, - "enthalpy_of_reaction_ref": 56.82928142865421, - "enthalpy_of_reaction_abs_error": 1.7228912582504563 - }, - "007711": { - "activation_energy_pred": 115.30274006037507, - "activation_energy_ref": 117.90488724707393, - "activation_energy_abs_error": 2.6021471866988577, - "enthalpy_of_reaction_pred": -19.164576521725394, - "enthalpy_of_reaction_ref": -18.254805529111763, - "enthalpy_of_reaction_abs_error": 0.9097709926136304 - }, - "011674": { - "activation_energy_pred": 68.41596177799511, - "activation_energy_ref": 69.54410188482143, - "activation_energy_abs_error": 1.1281401068263222, - "enthalpy_of_reaction_pred": 56.00740518164821, - "enthalpy_of_reaction_ref": 57.32995038636727, - "enthalpy_of_reaction_abs_error": 1.322545204719063 - }, - "008759": { - "activation_energy_pred": 56.23260584581294, - "activation_energy_ref": 56.65772454897524, - "activation_energy_abs_error": 0.4251187031622976, - "enthalpy_of_reaction_pred": 29.231046210596105, - "enthalpy_of_reaction_ref": 27.811516374640632, - "enthalpy_of_reaction_abs_error": 1.4195298359554727 - }, - "002263": { - "activation_energy_pred": 65.00417171564186, - "activation_energy_ref": 67.00382113695377, - "activation_energy_abs_error": 1.999649421311915, - "enthalpy_of_reaction_pred": 52.34789438871667, - "enthalpy_of_reaction_ref": 51.736778490798315, - "enthalpy_of_reaction_abs_error": 0.6111158979183529 - }, - "000534": { - "activation_energy_pred": 120.42042515384674, - "activation_energy_ref": 123.93267990683671, - "activation_energy_abs_error": 3.512254752989975, - "enthalpy_of_reaction_pred": 37.0961794071045, - "enthalpy_of_reaction_ref": 38.832756844291, - "enthalpy_of_reaction_abs_error": 1.7365774371864973 - }, - "005046": { - "activation_energy_pred": 56.14252558015869, - "activation_energy_ref": 57.33613217022503, - "activation_energy_abs_error": 1.193606590066338, - "enthalpy_of_reaction_pred": -11.057352611271199, - "enthalpy_of_reaction_ref": -12.437639805168146, - "enthalpy_of_reaction_abs_error": 1.3802871938969474 - }, - "004194": { - "activation_energy_pred": 71.19718998062308, - "activation_energy_ref": 73.59588924591662, - "activation_energy_abs_error": 2.398699265293544, - "enthalpy_of_reaction_pred": 26.224617343803402, - "enthalpy_of_reaction_ref": 31.091954309202265, - "enthalpy_of_reaction_abs_error": 4.867336965398863 - }, - "000706": { - "activation_energy_pred": 80.2727767470933, - "activation_energy_ref": 82.70247463538544, - "activation_energy_abs_error": 2.4296978882921394, - "enthalpy_of_reaction_pred": 19.907738713547587, - "enthalpy_of_reaction_ref": 20.039223972009495, - "enthalpy_of_reaction_abs_error": 0.1314852584619075 - }, - "005274": { - "activation_energy_pred": 80.77947824151488, - "activation_energy_ref": 82.15615976171102, - "activation_energy_abs_error": 1.3766815201961435, - "enthalpy_of_reaction_pred": 56.975768037635135, - "enthalpy_of_reaction_ref": 50.210538645944325, - "enthalpy_of_reaction_abs_error": 6.765229391690809 - }, - "007523": { - "activation_energy_pred": 111.86842993157916, - "activation_energy_ref": 113.8551517164451, - "activation_energy_abs_error": 1.9867217848659493, - "enthalpy_of_reaction_pred": 41.448182242398616, - "enthalpy_of_reaction_ref": 37.10157454625005, - "enthalpy_of_reaction_abs_error": 4.346607696148567 - }, - "010594": { - "activation_energy_pred": 68.84384303994011, - "activation_energy_ref": 70.6658105456736, - "activation_energy_abs_error": 1.8219675057334825, - "enthalpy_of_reaction_pred": 63.32642676751129, - "enthalpy_of_reaction_ref": 67.49798545718659, - "enthalpy_of_reaction_abs_error": 4.171558689675294 - }, - "011446": { - "activation_energy_pred": 140.63781478063902, - "activation_energy_ref": 145.42822542841895, - "activation_energy_abs_error": 4.790410647779936, - "enthalpy_of_reaction_pred": 115.55046079095337, - "enthalpy_of_reaction_ref": 109.32074765229481, - "enthalpy_of_reaction_abs_error": 6.229713138658553 - }, - "003183": { - "activation_energy_pred": 47.596160374523606, - "activation_energy_ref": 47.98982718895422, - "activation_energy_abs_error": 0.3936668144306168, - "enthalpy_of_reaction_pred": 12.273436197836418, - "enthalpy_of_reaction_ref": 13.332703786727507, - "enthalpy_of_reaction_abs_error": 1.059267588891089 - }, - "002051": { - "activation_energy_pred": 88.79662188631482, - "activation_energy_ref": 89.1167922836612, - "activation_energy_abs_error": 0.32017039734637365, - "enthalpy_of_reaction_pred": 85.44113199002459, - "enthalpy_of_reaction_ref": 85.86793081296491, - "enthalpy_of_reaction_abs_error": 0.4267988229403272 - }, - "000362": { - "activation_energy_pred": 129.7831427671481, - "activation_energy_ref": 134.05191620319965, - "activation_energy_abs_error": 4.268773436051561, - "enthalpy_of_reaction_pred": 118.0501881633536, - "enthalpy_of_reaction_ref": 111.13370384444715, - "enthalpy_of_reaction_abs_error": 6.916484318906441 - }, - "005610": { - "activation_energy_pred": 84.40520893479697, - "activation_energy_ref": 85.59017115904135, - "activation_energy_abs_error": 1.184962224244373, - "enthalpy_of_reaction_pred": 5.810177135863341, - "enthalpy_of_reaction_ref": 7.260697124846047, - "enthalpy_of_reaction_abs_error": 1.4505199889827054 - }, - "011022": { - "activation_energy_pred": 111.81212976557435, - "activation_energy_ref": 119.4727912095259, - "activation_energy_abs_error": 7.66066144395154, - "enthalpy_of_reaction_pred": 31.167771922569955, - "enthalpy_of_reaction_ref": 32.103103146655485, - "enthalpy_of_reaction_abs_error": 0.9353312240855303 - }, - "006095": { - "activation_energy_pred": 61.28836075669096, - "activation_energy_ref": 69.29564064716396, - "activation_energy_abs_error": 8.007279890473, - "enthalpy_of_reaction_pred": 54.82510169471789, - "enthalpy_of_reaction_ref": 55.992670015242766, - "enthalpy_of_reaction_abs_error": 1.1675683205248788 - }, - "007147": { - "activation_energy_pred": 81.00467890567961, - "activation_energy_ref": 83.71863539083279, - "activation_energy_abs_error": 2.713956485153176, - "enthalpy_of_reaction_pred": 41.909843603963964, - "enthalpy_of_reaction_ref": 37.92342781586922, - "enthalpy_of_reaction_abs_error": 3.986415788094746 - }, - "008933": { - "activation_energy_pred": 94.404118424427, - "activation_energy_ref": 99.61147156346124, - "activation_energy_abs_error": 5.20735313903424, - "enthalpy_of_reaction_pred": 14.863243835920002, - "enthalpy_of_reaction_ref": 18.739410621434217, - "enthalpy_of_reaction_abs_error": 3.876166785514215 - }, - "002435": { - "activation_energy_pred": 96.94888592965435, - "activation_energy_ref": 100.81714619719423, - "activation_energy_abs_error": 3.868260267539881, - "enthalpy_of_reaction_pred": -7.645562548917951, - "enthalpy_of_reaction_ref": -5.42125570398639, - "enthalpy_of_reaction_abs_error": 2.2243068449315615 - }, - "011210": { - "activation_energy_pred": 79.09047326014843, - "activation_energy_ref": 83.3931285427825, - "activation_energy_abs_error": 4.302655282634078, - "enthalpy_of_reaction_pred": 23.679849838576047, - "enthalpy_of_reaction_ref": 22.40139331575483, - "enthalpy_of_reaction_abs_error": 1.278456522821216 - }, - "007375": { - "activation_energy_pred": 88.81914195272839, - "activation_energy_ref": 89.07298289967002, - "activation_energy_abs_error": 0.2538409469416365, - "enthalpy_of_reaction_pred": 73.8207777182979, - "enthalpy_of_reaction_ref": 68.82917798266863, - "enthalpy_of_reaction_abs_error": 4.991599735629279 - }, - "002607": { - "activation_energy_pred": 63.461547166021774, - "activation_energy_ref": 72.37270490216906, - "activation_energy_abs_error": 8.911157736147288, - "enthalpy_of_reaction_pred": 54.948962060007034, - "enthalpy_of_reaction_ref": 56.26417183110607, - "enthalpy_of_reaction_abs_error": 1.3152097710990347 - }, - "000150": { - "activation_energy_pred": 53.48515774283442, - "activation_energy_ref": 56.614559240668314, - "activation_energy_abs_error": 3.1294014978338964, - "enthalpy_of_reaction_pred": -39.331295999116264, - "enthalpy_of_reaction_ref": -41.29923087178031, - "enthalpy_of_reaction_abs_error": 1.9679348726640455 - }, - "001082": { - "activation_energy_pred": 88.00841956169461, - "activation_energy_ref": 87.1812985559518, - "activation_energy_abs_error": 0.8271210057428107, - "enthalpy_of_reaction_pred": 24.434272063575918, - "enthalpy_of_reaction_ref": 26.02346634634887, - "enthalpy_of_reaction_abs_error": 1.5891942827729508 - }, - "005422": { - "activation_energy_pred": 72.26689313547104, - "activation_energy_ref": 74.88708990372834, - "activation_energy_abs_error": 2.6201967682573013, - "enthalpy_of_reaction_pred": 14.277722109021852, - "enthalpy_of_reaction_ref": 16.122273017972475, - "enthalpy_of_reaction_abs_error": 1.8445509089506231 - }, - "003974": { - "activation_energy_pred": 121.81103925514617, - "activation_energy_ref": 125.20579404805903, - "activation_energy_abs_error": 3.394754792912863, - "enthalpy_of_reaction_pred": 53.676578307378804, - "enthalpy_of_reaction_ref": 52.551140991883585, - "enthalpy_of_reaction_abs_error": 1.125437315495219 - }, - "003148": { - "activation_energy_pred": 76.79342648549937, - "activation_energy_ref": 76.1783884530887, - "activation_energy_abs_error": 0.6150380324106663, - "enthalpy_of_reaction_pred": 13.613380149705335, - "enthalpy_of_reaction_ref": 15.04529009325779, - "enthalpy_of_reaction_abs_error": 1.431909943552455 - }, - "009472": { - "activation_energy_pred": 72.73981453027227, - "activation_energy_ref": 74.20926373283146, - "activation_energy_abs_error": 1.4694492025591899, - "enthalpy_of_reaction_pred": 28.21764322181116, - "enthalpy_of_reaction_ref": 28.4681452762743, - "enthalpy_of_reaction_abs_error": 0.25050205446314067 - }, - "004963": { - "activation_energy_pred": 84.40520893479697, - "activation_energy_ref": 114.93444224438281, - "activation_energy_abs_error": 30.529233309585834, - "enthalpy_of_reaction_pred": 56.33394614470308, - "enthalpy_of_reaction_ref": 45.79428268875927, - "enthalpy_of_reaction_abs_error": 10.53966345594381 - }, - "006608": { - "activation_energy_pred": 84.90065039601177, - "activation_energy_ref": 85.85373422742123, - "activation_energy_abs_error": 0.9530838314094581, - "enthalpy_of_reaction_pred": 34.97366314721876, - "enthalpy_of_reaction_ref": 34.24558130610967, - "enthalpy_of_reaction_abs_error": 0.7280818411090877 - }, - "008792": { - "activation_energy_pred": 73.50549678847892, - "activation_energy_ref": 73.40759242215427, - "activation_energy_abs_error": 0.09790436632465571, - "enthalpy_of_reaction_pred": 65.03795181529131, - "enthalpy_of_reaction_ref": 54.81230101783876, - "enthalpy_of_reaction_abs_error": 10.225650797452545 - }, - "009640": { - "activation_energy_pred": 106.47487402448314, - "activation_energy_ref": 111.79530732729472, - "activation_energy_abs_error": 5.32043330281158, - "enthalpy_of_reaction_pred": 76.00522416087915, - "enthalpy_of_reaction_ref": 80.39645433530677, - "enthalpy_of_reaction_abs_error": 4.391230174427619 - }, - "001049": { - "activation_energy_pred": 115.14509959542193, - "activation_energy_ref": 119.30586484761443, - "activation_energy_abs_error": 4.160765252192505, - "enthalpy_of_reaction_pred": 82.1757223594177, - "enthalpy_of_reaction_ref": 85.49777327891206, - "enthalpy_of_reaction_abs_error": 3.322050919494359 - }, - "001875": { - "activation_energy_pred": 81.15105933739687, - "activation_energy_ref": 85.24166916441754, - "activation_energy_abs_error": 4.090609827020671, - "enthalpy_of_reaction_pred": -2.8262683354550973, - "enthalpy_of_reaction_ref": -1.0829242469917517, - "enthalpy_of_reaction_abs_error": 1.7433440884633455 - }, - "010309": { - "activation_energy_pred": 80.55427757732105, - "activation_energy_ref": 80.94724617523025, - "activation_energy_abs_error": 0.3929685979092028, - "enthalpy_of_reaction_pred": 38.531833641260164, - "enthalpy_of_reaction_ref": 38.949503408919554, - "enthalpy_of_reaction_abs_error": 0.41766976765939035 - }, - "009224": { - "activation_energy_pred": 54.36344033313799, - "activation_energy_ref": 56.20968211069703, - "activation_energy_abs_error": 1.8462417775590438, - "enthalpy_of_reaction_pred": 6.057897866441635, - "enthalpy_of_reaction_ref": 9.58331222619745, - "enthalpy_of_reaction_abs_error": 3.525414359755814 - }, - "009016": { - "activation_energy_pred": 71.29853027951322, - "activation_energy_ref": 73.00449716803269, - "activation_energy_abs_error": 1.7059668885194696, - "enthalpy_of_reaction_pred": 41.52700247487519, - "enthalpy_of_reaction_ref": 36.29636690602638, - "enthalpy_of_reaction_abs_error": 5.230635568848811 - }, - "006862": { - "activation_energy_pred": 41.14416134575731, - "activation_energy_ref": 42.503378210327355, - "activation_energy_abs_error": 1.359216864570044, - "enthalpy_of_reaction_pred": 18.669135060539702, - "enthalpy_of_reaction_ref": 19.61910388452816, - "enthalpy_of_reaction_abs_error": 0.9499688239884563 - }, - "010907": { - "activation_energy_pred": 86.0491737833072, - "activation_energy_ref": 88.49489596739295, - "activation_energy_abs_error": 2.445722184085753, - "enthalpy_of_reaction_pred": 13.489519784401637, - "enthalpy_of_reaction_ref": 15.227459224435734, - "enthalpy_of_reaction_abs_error": 1.737939440034097 - }, - "004709": { - "activation_energy_pred": 55.66960418538656, - "activation_energy_ref": 56.38668043850339, - "activation_energy_abs_error": 0.7170762531168293, - "enthalpy_of_reaction_pred": 19.085756289277924, - "enthalpy_of_reaction_ref": 19.420513646677136, - "enthalpy_of_reaction_abs_error": 0.3347573573992122 - }, - "000953": { - "activation_energy_pred": 134.45605654887913, - "activation_energy_ref": 136.78164117581036, - "activation_energy_abs_error": 2.3255846269312315, - "enthalpy_of_reaction_pred": 27.530781196051976, - "enthalpy_of_reaction_ref": 26.9256622865214, - "enthalpy_of_reaction_abs_error": 0.6051189095305745 - }, - "001881": { - "activation_energy_pred": 55.62456405253033, - "activation_energy_ref": 58.47918606703752, - "activation_energy_abs_error": 2.8546220145071857, - "enthalpy_of_reaction_pred": 19.840178514277795, - "enthalpy_of_reaction_ref": 20.1476274219458, - "enthalpy_of_reaction_abs_error": 0.3074489076680038 - }, - "006298": { - "activation_energy_pred": 85.51995222247206, - "activation_energy_ref": 87.17205308272969, - "activation_energy_abs_error": 1.652100860257633, - "enthalpy_of_reaction_pred": 82.14194225976826, - "enthalpy_of_reaction_ref": 84.0054982615984, - "enthalpy_of_reaction_abs_error": 1.8635560018301476 - }, - "002638": { - "activation_energy_pred": 60.06101713690441, - "activation_energy_ref": 63.026371432002634, - "activation_energy_abs_error": 2.965354295098223, - "enthalpy_of_reaction_pred": 52.34789438874577, - "enthalpy_of_reaction_ref": 53.23287234239979, - "enthalpy_of_reaction_abs_error": 0.8849779536540154 - }, - "008302": { - "activation_energy_pred": 75.05938137130579, - "activation_energy_ref": 73.7803650390997, - "activation_energy_abs_error": 1.2790163322060835, - "enthalpy_of_reaction_pred": 2.8600484350754414, - "enthalpy_of_reaction_ref": 2.6543998049164657, - "enthalpy_of_reaction_abs_error": 0.20564863015897572 - }, - "007178": { - "activation_energy_pred": 76.65830608698889, - "activation_energy_ref": 79.96844036711263, - "activation_energy_abs_error": 3.310134280123748, - "enthalpy_of_reaction_pred": 59.81329640629701, - "enthalpy_of_reaction_ref": 55.64146370589151, - "enthalpy_of_reaction_abs_error": 4.171832700405503 - }, - "011821": { - "activation_energy_pred": 56.45780651003588, - "activation_energy_ref": 52.486117646767525, - "activation_energy_abs_error": 3.971688863268355, - "enthalpy_of_reaction_pred": 25.785476048651617, - "enthalpy_of_reaction_ref": 22.460385793005116, - "enthalpy_of_reaction_abs_error": 3.3250902556465007 - }, - "006896": { - "activation_energy_pred": 66.25403540185653, - "activation_energy_ref": 66.79935195139842, - "activation_energy_abs_error": 0.5453165495418943, - "enthalpy_of_reaction_pred": 61.86262245033868, - "enthalpy_of_reaction_ref": 62.11782628839137, - "enthalpy_of_reaction_abs_error": 0.25520383805269375 - }, - "007944": { - "activation_energy_pred": 84.15748820418958, - "activation_energy_ref": 86.60225655438262, - "activation_energy_abs_error": 2.444768350193044, - "enthalpy_of_reaction_pred": 80.23899664747296, - "enthalpy_of_reaction_ref": 36.81610863705282, - "enthalpy_of_reaction_abs_error": 43.42288801042014 - }, - "008130": { - "activation_energy_pred": 98.70545111023239, - "activation_energy_ref": 95.859010665823, - "activation_energy_abs_error": 2.8464404444093816, - "enthalpy_of_reaction_pred": 95.55264181172242, - "enthalpy_of_reaction_ref": 93.08384591407957, - "enthalpy_of_reaction_abs_error": 2.468795897642849 - }, - "003980": { - "activation_energy_pred": 81.09475917136297, - "activation_energy_ref": 83.48384576430544, - "activation_energy_abs_error": 2.3890865929424763, - "enthalpy_of_reaction_pred": 49.92698724879301, - "enthalpy_of_reaction_ref": 50.87592902284814, - "enthalpy_of_reaction_abs_error": 0.9489417740551289 - }, - "011479": { - "activation_energy_pred": 160.56807356060017, - "activation_energy_ref": 157.77141282480443, - "activation_energy_abs_error": 2.79666073579574, - "enthalpy_of_reaction_pred": 106.51991415731027, - "enthalpy_of_reaction_ref": 101.67379543065908, - "enthalpy_of_reaction_abs_error": 4.846118726651184 - }, - "002852": { - "activation_energy_pred": 84.24756846987293, - "activation_energy_ref": 85.8868239930307, - "activation_energy_abs_error": 1.6392555231577717, - "enthalpy_of_reaction_pred": 38.30663297706633, - "enthalpy_of_reaction_ref": 38.91637480046484, - "enthalpy_of_reaction_abs_error": 0.6097418233985081 - }, - "008554": { - "activation_energy_pred": 95.71028227667557, - "activation_energy_ref": 113.4560968700971, - "activation_energy_abs_error": 17.745814593421528, - "enthalpy_of_reaction_pred": 55.93984498240752, - "enthalpy_of_reaction_ref": 55.453367496840656, - "enthalpy_of_reaction_abs_error": 0.48647748556686565 - }, - "009486": { - "activation_energy_pred": 144.12842507543974, - "activation_energy_ref": 139.0303794639476, - "activation_energy_abs_error": 5.098045611492125, - "enthalpy_of_reaction_pred": 109.17728199463454, - "enthalpy_of_reaction_ref": 102.55677063090843, - "enthalpy_of_reaction_abs_error": 6.620511363726109 - }, - "000739": { - "activation_energy_pred": 57.40364929958014, - "activation_energy_ref": 58.348254086537054, - "activation_energy_abs_error": 0.9446047869569156, - "enthalpy_of_reaction_pred": -5.663796704116976, - "enthalpy_of_reaction_ref": -4.699375545867952, - "enthalpy_of_reaction_abs_error": 0.9644211582490243 - }, - "004399": { - "activation_energy_pred": 52.460494720813585, - "activation_energy_ref": 56.70788119119243, - "activation_energy_abs_error": 4.247386470378842, - "enthalpy_of_reaction_pred": 52.65191528535797, - "enthalpy_of_reaction_ref": 56.31624564016238, - "enthalpy_of_reaction_abs_error": 3.664330354804406 - }, - "005845": { - "activation_energy_pred": 67.21113822463667, - "activation_energy_ref": 68.33524044431397, - "activation_energy_abs_error": 1.1241022196772974, - "enthalpy_of_reaction_pred": 55.84976471672417, - "enthalpy_of_reaction_ref": 55.890566822869005, - "enthalpy_of_reaction_abs_error": 0.040802106144838035 - }, - "004997": { - "activation_energy_pred": 73.15643575899594, - "activation_energy_ref": 75.33912035291723, - "activation_energy_abs_error": 2.1826845939212944, - "enthalpy_of_reaction_pred": 51.18811096819991, - "enthalpy_of_reaction_ref": 48.713716632380965, - "enthalpy_of_reaction_abs_error": 2.4743943358189426 - }, - "005079": { - "activation_energy_pred": 83.04274491648539, - "activation_energy_ref": 84.07701840024674, - "activation_energy_abs_error": 1.0342734837613534, - "enthalpy_of_reaction_pred": 49.893207149143564, - "enthalpy_of_reaction_ref": 52.408019138267264, - "enthalpy_of_reaction_abs_error": 2.5148119891237 - }, - "010799": { - "activation_energy_pred": 91.54406998932245, - "activation_energy_ref": 92.89954155648593, - "activation_energy_abs_error": 1.3554715671634767, - "enthalpy_of_reaction_pred": 68.86636310635367, - "enthalpy_of_reaction_ref": 67.6298974819365, - "enthalpy_of_reaction_abs_error": 1.2364656244171783 - }, - "008766": { - "activation_energy_pred": 64.56503042051918, - "activation_energy_ref": 65.38257215678459, - "activation_energy_abs_error": 0.8175417362654116, - "enthalpy_of_reaction_pred": 52.20151395702851, - "enthalpy_of_reaction_ref": 57.004627084796084, - "enthalpy_of_reaction_abs_error": 4.803113127767574 - }, - "011217": { - "activation_energy_pred": 105.48399110208265, - "activation_energy_ref": 105.61811000108719, - "activation_energy_abs_error": 0.1341188990045339, - "enthalpy_of_reaction_pred": 44.477131175633986, - "enthalpy_of_reaction_ref": 45.76951394943171, - "enthalpy_of_reaction_abs_error": 1.2923827737977263 - }, - "007372": { - "activation_energy_pred": 75.46474256683723, - "activation_energy_ref": 76.08643792450312, - "activation_energy_abs_error": 0.6216953576658852, - "enthalpy_of_reaction_pred": 32.29377524345182, - "enthalpy_of_reaction_ref": 30.542848398996284, - "enthalpy_of_reaction_abs_error": 1.7509268444555346 - }, - "002600": { - "activation_energy_pred": 61.11946025854559, - "activation_energy_ref": 63.06008293396735, - "activation_energy_abs_error": 1.9406226754217641, - "enthalpy_of_reaction_pred": 48.31680249988858, - "enthalpy_of_reaction_ref": 46.629018413688755, - "enthalpy_of_reaction_abs_error": 1.6877840861998266 - }, - "000157": { - "activation_energy_pred": 95.03468028409407, - "activation_energy_ref": 100.74139231498702, - "activation_energy_abs_error": 5.706712030892959, - "enthalpy_of_reaction_pred": 29.52380707403063, - "enthalpy_of_reaction_ref": 26.5119180715119, - "enthalpy_of_reaction_abs_error": 3.0118890025187284 - }, - "001085": { - "activation_energy_pred": 47.90018127116491, - "activation_energy_ref": 48.58416994175059, - "activation_energy_abs_error": 0.683988670585677, - "enthalpy_of_reaction_pred": 16.709889282181393, - "enthalpy_of_reaction_ref": 16.95223540405277, - "enthalpy_of_reaction_abs_error": 0.24234612187137827 - }, - "005425": { - "activation_energy_pred": 85.32853165795677, - "activation_energy_ref": 87.3569718975632, - "activation_energy_abs_error": 2.028440239606425, - "enthalpy_of_reaction_pred": 78.34731106835534, - "enthalpy_of_reaction_ref": 80.86970822082367, - "enthalpy_of_reaction_abs_error": 2.5223971524683293 - }, - "000365": { - "activation_energy_pred": 137.8903666776605, - "activation_energy_ref": 149.89682050564443, - "activation_energy_abs_error": 12.006453827983933, - "enthalpy_of_reaction_pred": 116.72150424469146, - "enthalpy_of_reaction_ref": 114.59227451842162, - "enthalpy_of_reaction_abs_error": 2.129229726269841 - }, - "005617": { - "activation_energy_pred": 98.3901701804134, - "activation_energy_ref": 100.43088865317986, - "activation_energy_abs_error": 2.040718472766457, - "enthalpy_of_reaction_pred": 77.22130774747347, - "enthalpy_of_reaction_ref": 74.95402608590666, - "enthalpy_of_reaction_abs_error": 2.2672816615668125 - }, - "006092": { - "activation_energy_pred": 63.41650703319465, - "activation_energy_ref": 71.75516588598839, - "activation_energy_abs_error": 8.338658852793742, - "enthalpy_of_reaction_pred": 22.148485322133638, - "enthalpy_of_reaction_ref": 23.967786109860754, - "enthalpy_of_reaction_abs_error": 1.8193007877271157 - }, - "011025": { - "activation_energy_pred": 49.33020548871718, - "activation_energy_ref": 46.507135747000575, - "activation_energy_abs_error": 2.8230697417166084, - "enthalpy_of_reaction_pred": 31.21281205539708, - "enthalpy_of_reaction_ref": 11.564954504952766, - "enthalpy_of_reaction_abs_error": 19.647857550444314 - }, - "008934": { - "activation_energy_pred": 91.43146965722553, - "activation_energy_ref": 93.60543315036921, - "activation_energy_abs_error": 2.173963493143674, - "enthalpy_of_reaction_pred": 76.1628646258032, - "enthalpy_of_reaction_ref": 77.99749875598354, - "enthalpy_of_reaction_abs_error": 1.8346341301803477 - }, - "007140": { - "activation_energy_pred": 89.81002487512887, - "activation_energy_ref": 97.0342883025296, - "activation_energy_abs_error": 7.224263427400729, - "enthalpy_of_reaction_pred": 36.75274839421036, - "enthalpy_of_reaction_ref": 37.2855199057085, - "enthalpy_of_reaction_abs_error": 0.5327715114981402 - }, - "011819": { - "activation_energy_pred": 94.404118424427, - "activation_energy_ref": 92.82558617906761, - "activation_energy_abs_error": 1.5785322453593835, - "enthalpy_of_reaction_pred": 48.82350399432471, - "enthalpy_of_reaction_ref": 36.323403087997576, - "enthalpy_of_reaction_abs_error": 12.500100906327134 - }, - "002432": { - "activation_energy_pred": 59.28407484546187, - "activation_energy_ref": 60.11039399864967, - "activation_energy_abs_error": 0.8263191531877965, - "enthalpy_of_reaction_pred": 51.33449139990262, - "enthalpy_of_reaction_ref": 54.760258458787575, - "enthalpy_of_reaction_abs_error": 3.425767058884958 - }, - "008108": { - "activation_energy_pred": 75.12694157057558, - "activation_energy_ref": 75.76099263507058, - "activation_energy_abs_error": 0.6340510644949973, - "enthalpy_of_reaction_pred": 17.633212005341193, - "enthalpy_of_reaction_ref": 18.523892939672805, - "enthalpy_of_reaction_abs_error": 0.8906809343316127 - }, - "000701": { - "activation_energy_pred": 104.32420768155134, - "activation_energy_ref": 106.50600023186416, - "activation_energy_abs_error": 2.181792550312821, - "enthalpy_of_reaction_pred": -4.098652088083327, - "enthalpy_of_reaction_ref": -5.8512989122536965, - "enthalpy_of_reaction_abs_error": 1.7526468241703697 - }, - "005273": { - "activation_energy_pred": 124.22068636189215, - "activation_energy_ref": 127.23522807419067, - "activation_energy_abs_error": 3.0145417122985236, - "enthalpy_of_reaction_pred": 118.03892813014681, - "enthalpy_of_reaction_ref": 105.16691683779936, - "enthalpy_of_reaction_abs_error": 12.872011292347452 - }, - "010593": { - "activation_energy_pred": 109.47004285809817, - "activation_energy_ref": 108.71460929056047, - "activation_energy_abs_error": 0.7554335675376933, - "enthalpy_of_reaction_pred": -6.102937999268761, - "enthalpy_of_reaction_ref": -6.863499769271584, - "enthalpy_of_reaction_abs_error": 0.7605617700028233 - }, - "007524": { - "activation_energy_pred": 73.20147589180851, - "activation_energy_ref": 72.48606649256544, - "activation_energy_abs_error": 0.7154093992430717, - "enthalpy_of_reaction_pred": 51.2218910678057, - "enthalpy_of_reaction_ref": 49.54639575787587, - "enthalpy_of_reaction_abs_error": 1.675495309929829 - }, - "011441": { - "activation_energy_pred": 81.54516049969243, - "activation_energy_ref": 81.40649455183302, - "activation_energy_abs_error": 0.13866594785940833, - "enthalpy_of_reaction_pred": 57.65137003015843, - "enthalpy_of_reaction_ref": 60.064870635280386, - "enthalpy_of_reaction_abs_error": 2.4135006051219534 - }, - "003184": { - "activation_energy_pred": 76.65830608701799, - "activation_energy_ref": 73.62375323829474, - "activation_energy_abs_error": 3.0345528487232514, - "enthalpy_of_reaction_pred": 49.30768542230362, - "enthalpy_of_reaction_ref": 49.73289796730387, - "enthalpy_of_reaction_abs_error": 0.4252125450002495 - }, - "002056": { - "activation_energy_pred": 62.12160321418196, - "activation_energy_ref": 62.132174040947575, - "activation_energy_abs_error": 0.010570826765615493, - "enthalpy_of_reaction_pred": 45.79455506108934, - "enthalpy_of_reaction_ref": 28.63127018592786, - "enthalpy_of_reaction_abs_error": 17.16328487516148 - }, - "007716": { - "activation_energy_pred": 82.13068222659058, - "activation_energy_ref": 84.07809903429006, - "activation_energy_abs_error": 1.9474168076994829, - "enthalpy_of_reaction_pred": 57.49372956526349, - "enthalpy_of_reaction_ref": 52.59751368931029, - "enthalpy_of_reaction_abs_error": 4.896215875953203 - }, - "011673": { - "activation_energy_pred": 81.63524076537578, - "activation_energy_ref": 91.26158331750776, - "activation_energy_abs_error": 9.626342552131973, - "enthalpy_of_reaction_pred": -9.053066700056661, - "enthalpy_of_reaction_ref": -8.428885473549599, - "enthalpy_of_reaction_abs_error": 0.6241812265070621 - }, - "002264": { - "activation_energy_pred": 102.1960614050331, - "activation_energy_ref": 103.42078726459295, - "activation_energy_abs_error": 1.2247258595598396, - "enthalpy_of_reaction_pred": 54.62242109692306, - "enthalpy_of_reaction_ref": 53.08776417039917, - "enthalpy_of_reaction_abs_error": 1.534656926523894 - }, - "000533": { - "activation_energy_pred": 92.59125307775685, - "activation_energy_ref": 85.48303615668556, - "activation_energy_abs_error": 7.108216921071289, - "enthalpy_of_reaction_pred": 61.13072029175237, - "enthalpy_of_reaction_ref": 57.92948132456513, - "enthalpy_of_reaction_abs_error": 3.201238967187237 - }, - "005041": { - "activation_energy_pred": 102.7590630655177, - "activation_energy_ref": 107.90834109662683, - "activation_energy_abs_error": 5.149278031109134, - "enthalpy_of_reaction_pred": 32.654096306156134, - "enthalpy_of_reaction_ref": 32.967763040272985, - "enthalpy_of_reaction_abs_error": 0.3136667341168504 - }, - "004193": { - "activation_energy_pred": 117.18316560625681, - "activation_energy_ref": 123.03704577020835, - "activation_energy_abs_error": 5.853880163951544, - "enthalpy_of_reaction_pred": 59.72321614064276, - "enthalpy_of_reaction_ref": 57.41923431359464, - "enthalpy_of_reaction_abs_error": 2.303981827048119 - }, - "001627": { - "activation_energy_pred": 48.643343462958, - "activation_energy_ref": 49.30262609463534, - "activation_energy_abs_error": 0.6592826316773426, - "enthalpy_of_reaction_pred": 13.827320780663285, - "enthalpy_of_reaction_ref": 14.733241879643174, - "enthalpy_of_reaction_abs_error": 0.9059210989798885 - }, - "005287": { - "activation_energy_pred": 174.1927137435123, - "activation_energy_ref": 175.37562966998667, - "activation_energy_abs_error": 1.1829159264743794, - "enthalpy_of_reaction_pred": 48.56452323048143, - "enthalpy_of_reaction_ref": 46.67017562905676, - "enthalpy_of_reaction_abs_error": 1.8943476014246698 - }, - "004355": { - "activation_energy_pred": 79.69851505343104, - "activation_energy_ref": 81.37602802668698, - "activation_energy_abs_error": 1.6775129732559435, - "enthalpy_of_reaction_pred": -10.246630220208317, - "enthalpy_of_reaction_ref": -12.498755899927346, - "enthalpy_of_reaction_abs_error": 2.252125679719029 - }, - "010567": { - "activation_energy_pred": 123.52256430292618, - "activation_energy_ref": 124.83025982478284, - "activation_energy_abs_error": 1.3076955218566582, - "enthalpy_of_reaction_pred": 119.6491128790367, - "enthalpy_of_reaction_ref": 118.0303739515657, - "enthalpy_of_reaction_abs_error": 1.6187389274709858 - }, - "006402": { - "activation_energy_pred": 74.76662050790037, - "activation_energy_ref": 77.6920399563387, - "activation_energy_abs_error": 2.9254194484383333, - "enthalpy_of_reaction_pred": 19.43481731877546, - "enthalpy_of_reaction_ref": 13.788619460683549, - "enthalpy_of_reaction_abs_error": 5.646197858091909 - }, - "008598": { - "activation_energy_pred": 52.31411428912543, - "activation_energy_ref": 62.941696812660666, - "activation_energy_abs_error": 10.627582523535239, - "enthalpy_of_reaction_pred": -1.1935635201516561, - "enthalpy_of_reaction_ref": 2.081774652178865, - "enthalpy_of_reaction_abs_error": 3.275338172330521 - }, - "003170": { - "activation_energy_pred": 67.44759892200818, - "activation_energy_ref": 67.7314768921351, - "activation_energy_abs_error": 0.2838779701269232, - "enthalpy_of_reaction_pred": -33.25087806623196, - "enthalpy_of_reaction_ref": -33.69329875474796, - "enthalpy_of_reaction_abs_error": 0.4424206885159947 - }, - "010755": { - "activation_energy_pred": 79.4733143892663, - "activation_energy_ref": 80.50711556425085, - "activation_energy_abs_error": 1.0338011749845464, - "enthalpy_of_reaction_pred": 88.39126069081249, - "enthalpy_of_reaction_ref": 66.74406774123781, - "enthalpy_of_reaction_abs_error": 21.647192949574674 - }, - "011687": { - "activation_energy_pred": 75.19450176981627, - "activation_energy_ref": 76.18014949565986, - "activation_energy_abs_error": 0.9856477258435916, - "enthalpy_of_reaction_pred": 25.920596447162097, - "enthalpy_of_reaction_ref": 25.10159880059655, - "enthalpy_of_reaction_abs_error": 0.8189976465655491 - }, - "006630": { - "activation_energy_pred": 73.05509546012036, - "activation_energy_ref": 78.22578939259984, - "activation_energy_abs_error": 5.17069393247948, - "enthalpy_of_reaction_pred": 26.48359810761758, - "enthalpy_of_reaction_ref": 26.980832603701856, - "enthalpy_of_reaction_abs_error": 0.4972344960842747 - }, - "003342": { - "activation_energy_pred": 55.45566355442861, - "activation_energy_ref": 59.59315057101776, - "activation_energy_abs_error": 4.137487016589148, - "enthalpy_of_reaction_pred": 22.4187261191546, - "enthalpy_of_reaction_ref": 18.03045671863947, - "enthalpy_of_reaction_abs_error": 4.388269400515128 - }, - "009678": { - "activation_energy_pred": 75.08190143774846, - "activation_energy_ref": 75.29396841235575, - "activation_energy_abs_error": 0.2120669746072963, - "enthalpy_of_reaction_pred": 24.411751997162355, - "enthalpy_of_reaction_ref": 27.48138528392883, - "enthalpy_of_reaction_abs_error": 3.069633286766475 - }, - "002290": { - "activation_energy_pred": 81.18483943701722, - "activation_energy_ref": 83.3561876261374, - "activation_energy_abs_error": 2.171348189120181, - "enthalpy_of_reaction_pred": 34.99618321363232, - "enthalpy_of_reaction_ref": 35.29534061180311, - "enthalpy_of_reaction_abs_error": 0.29915739817079157 - }, - "005889": { - "activation_energy_pred": 94.69687928783242, - "activation_energy_ref": 95.94167844721233, - "activation_energy_abs_error": 1.2447991593799088, - "enthalpy_of_reaction_pred": 90.48562686765217, - "enthalpy_of_reaction_ref": 88.5939485853014, - "enthalpy_of_reaction_abs_error": 1.8916782823507674 - }, - "001415": { - "activation_energy_pred": 66.389155800367, - "activation_energy_ref": 77.1169997707475, - "activation_energy_abs_error": 10.72784397038049, - "enthalpy_of_reaction_pred": 49.45406585402088, - "enthalpy_of_reaction_ref": 49.581691470200894, - "enthalpy_of_reaction_abs_error": 0.127625616180012 - }, - "004167": { - "activation_energy_pred": 89.81002487512887, - "activation_energy_ref": 92.3783387952135, - "activation_energy_abs_error": 2.56831392008462, - "enthalpy_of_reaction_pred": 76.7709064190858, - "enthalpy_of_reaction_ref": 79.17824821229442, - "enthalpy_of_reaction_abs_error": 2.407341793208616 - }, - "006254": { - "activation_energy_pred": 100.7885572539235, - "activation_energy_ref": 103.030816119659, - "activation_energy_abs_error": 2.2422588657354936, - "enthalpy_of_reaction_pred": 90.69956749866833, - "enthalpy_of_reaction_ref": 93.13947224241565, - "enthalpy_of_reaction_abs_error": 2.43990474374732 - }, - "007386": { - "activation_energy_pred": 87.96337942883838, - "activation_energy_ref": 90.80926120199729, - "activation_energy_abs_error": 2.845881773158908, - "enthalpy_of_reaction_pred": 13.939921112760203, - "enthalpy_of_reaction_ref": 13.663293649617117, - "enthalpy_of_reaction_abs_error": 0.27662746314308606 - }, - "010331": { - "activation_energy_pred": 116.22606278347666, - "activation_energy_ref": 117.57131464363192, - "activation_energy_abs_error": 1.3452518601552583, - "enthalpy_of_reaction_pred": 21.979584824002814, - "enthalpy_of_reaction_ref": 22.06848392705433, - "enthalpy_of_reaction_abs_error": 0.08889910305151716 - }, - "003726": { - "activation_energy_pred": 72.46957373325131, - "activation_energy_ref": 74.00793742830865, - "activation_energy_abs_error": 1.5383636950573418, - "enthalpy_of_reaction_pred": 23.623549672513036, - "enthalpy_of_reaction_ref": 16.46684529740014, - "enthalpy_of_reaction_abs_error": 7.156704375112895 - }, - "001071": { - "activation_energy_pred": 134.83889767798246, - "activation_energy_ref": 137.49467388997437, - "activation_energy_abs_error": 2.655776211991906, - "enthalpy_of_reaction_pred": 84.05614790529944, - "enthalpy_of_reaction_ref": 83.46965953268227, - "enthalpy_of_reaction_abs_error": 0.5864883726171684 - }, - "004503": { - "activation_energy_pred": 113.14081368420739, - "activation_energy_ref": 112.97393517423188, - "activation_energy_abs_error": 0.16687850997550413, - "enthalpy_of_reaction_pred": 31.28037225463777, - "enthalpy_of_reaction_ref": 31.08416208511335, - "enthalpy_of_reaction_abs_error": 0.19621016952442005 - }, - "000391": { - "activation_energy_pred": 99.94405476326938, - "activation_energy_ref": 101.96085671993205, - "activation_energy_abs_error": 2.0168019566626754, - "enthalpy_of_reaction_pred": 23.781190137466183, - "enthalpy_of_reaction_ref": 23.255595952650765, - "enthalpy_of_reaction_abs_error": 0.525594184815418 - }, - "001243": { - "activation_energy_pred": 102.87166339758551, - "activation_energy_ref": 103.51775058972999, - "activation_energy_abs_error": 0.6460871921444777, - "enthalpy_of_reaction_pred": 63.258866568270605, - "enthalpy_of_reaction_ref": 64.8838729512936, - "enthalpy_of_reaction_abs_error": 1.625006383022992 - }, - "004731": { - "activation_energy_pred": 69.51944503249251, - "activation_energy_ref": 69.44217659137212, - "activation_energy_abs_error": 0.07726844112039544, - "enthalpy_of_reaction_pred": 18.624094927712576, - "enthalpy_of_reaction_ref": 18.279528334736824, - "enthalpy_of_reaction_abs_error": 0.34456659297575243 - }, - "006066": { - "activation_energy_pred": 101.20517848266172, - "activation_energy_ref": 104.96027289269841, - "activation_energy_abs_error": 3.7550944100366905, - "enthalpy_of_reaction_pred": 49.38650565475109, - "enthalpy_of_reaction_ref": 50.58203346541268, - "enthalpy_of_reaction_abs_error": 1.1955278106615879 - }, - "009812": { - "activation_energy_pred": 62.515704376477515, - "activation_energy_ref": 65.98149924268364, - "activation_energy_abs_error": 3.4657948662061244, - "enthalpy_of_reaction_pred": 25.695395782968262, - "enthalpy_of_reaction_ref": 26.078087655478157, - "enthalpy_of_reaction_abs_error": 0.3826918725098949 - }, - "010103": { - "activation_energy_pred": 110.82124684314476, - "activation_energy_ref": 113.59061582016875, - "activation_energy_abs_error": 2.769368977023987, - "enthalpy_of_reaction_pred": 58.55217268690467, - "enthalpy_of_reaction_ref": 60.22443555822247, - "enthalpy_of_reaction_abs_error": 1.6722628713177983 - }, - "003514": { - "activation_energy_pred": 74.28243907989236, - "activation_energy_ref": 74.83538281123037, - "activation_energy_abs_error": 0.5529437313380186, - "enthalpy_of_reaction_pred": 49.22886518982705, - "enthalpy_of_reaction_ref": 51.232845040707616, - "enthalpy_of_reaction_abs_error": 2.003979850880569 - }, - "007988": { - "activation_energy_pred": 113.5011347469117, - "activation_energy_ref": 115.27535300623276, - "activation_energy_abs_error": 1.77421825932106, - "enthalpy_of_reaction_pred": 103.00678379609599, - "enthalpy_of_reaction_ref": 100.10242749063764, - "enthalpy_of_reaction_abs_error": 2.90435630545835 - }, - "005842": { - "activation_energy_pred": 67.32373855671904, - "activation_energy_ref": 69.0607245775027, - "activation_energy_abs_error": 1.736986020783661, - "enthalpy_of_reaction_pred": -4.154952254131786, - "enthalpy_of_reaction_ref": -3.531058620501426, - "enthalpy_of_reaction_abs_error": 0.6238936336303595 - }, - "004990": { - "activation_energy_pred": 74.00093824966461, - "activation_energy_ref": 76.32101827656152, - "activation_energy_abs_error": 2.3200800268969033, - "enthalpy_of_reaction_pred": 21.033742034458555, - "enthalpy_of_reaction_ref": 22.15934980555903, - "enthalpy_of_reaction_abs_error": 1.1256077711004764 - }, - "007729": { - "activation_energy_pred": 114.01909627451096, - "activation_energy_ref": 125.10890138047398, - "activation_energy_abs_error": 11.089805105963023, - "enthalpy_of_reaction_pred": 108.88452113120002, - "enthalpy_of_reaction_ref": 101.02955463231774, - "enthalpy_of_reaction_abs_error": 7.854966498882277 - }, - "008761": { - "activation_energy_pred": 70.80308881832752, - "activation_energy_ref": 71.05726185988169, - "activation_energy_abs_error": 0.25417304155416787, - "enthalpy_of_reaction_pred": 9.616068360512145, - "enthalpy_of_reaction_ref": 6.092589787644101, - "enthalpy_of_reaction_abs_error": 3.5234785728680436 - }, - "003389": { - "activation_energy_pred": 63.72052792983595, - "activation_energy_ref": 65.756721780519, - "activation_energy_abs_error": 2.0361938506830484, - "enthalpy_of_reaction_pred": -11.755474670237163, - "enthalpy_of_reaction_ref": -10.400650377065176, - "enthalpy_of_reaction_abs_error": 1.354824293171987 - }, - "003987": { - "activation_energy_pred": 90.9585482624534, - "activation_energy_ref": 94.297339001816, - "activation_energy_abs_error": 3.3387907393625937, - "enthalpy_of_reaction_pred": -1.126003320881864, - "enthalpy_of_reaction_ref": -0.9972516366397031, - "enthalpy_of_reaction_abs_error": 0.128751684242161 - }, - "002855": { - "activation_energy_pred": 95.06846038374351, - "activation_energy_ref": 95.54770692947204, - "activation_energy_abs_error": 0.47924654572852887, - "enthalpy_of_reaction_pred": 26.83265913708601, - "enthalpy_of_reaction_ref": 25.927467126690317, - "enthalpy_of_reaction_abs_error": 0.9051920103956945 - }, - "008553": { - "activation_energy_pred": 97.15156652740552, - "activation_energy_ref": 99.52036183467135, - "activation_energy_abs_error": 2.3687953072658274, - "enthalpy_of_reaction_pred": -0.2702407970209606, - "enthalpy_of_reaction_ref": -0.5095374233205803, - "enthalpy_of_reaction_abs_error": 0.23929662629961967 - }, - "009481": { - "activation_energy_pred": 89.22450314825983, - "activation_energy_ref": 95.80598655648646, - "activation_energy_abs_error": 6.581483408226632, - "enthalpy_of_reaction_pred": 78.27975086911465, - "enthalpy_of_reaction_ref": 84.56586884500575, - "enthalpy_of_reaction_abs_error": 6.286117975891102 - }, - "002069": { - "activation_energy_pred": 92.81645374192158, - "activation_energy_ref": 93.5509227848379, - "activation_energy_abs_error": 0.7344690429163165, - "enthalpy_of_reaction_pred": 37.608510918100365, - "enthalpy_of_reaction_ref": 37.72675430570962, - "enthalpy_of_reaction_abs_error": 0.11824338760925457 - }, - "006891": { - "activation_energy_pred": 90.21538607066032, - "activation_energy_ref": 93.30709457505145, - "activation_energy_abs_error": 3.0917085043911356, - "enthalpy_of_reaction_pred": 19.502377518016146, - "enthalpy_of_reaction_ref": 20.511752770427847, - "enthalpy_of_reaction_abs_error": 1.0093752524117008 - }, - "011826": { - "activation_energy_pred": 38.23907277782564, - "activation_energy_ref": 36.669536799163325, - "activation_energy_abs_error": 1.5695359786623158, - "enthalpy_of_reaction_pred": -4.6841738149523735, - "enthalpy_of_reaction_ref": -5.526731508667581, - "enthalpy_of_reaction_abs_error": 0.8425576937152073 - }, - "008137": { - "activation_energy_pred": 76.36554522355436, - "activation_energy_ref": 74.8581957918359, - "activation_energy_abs_error": 1.5073494317184668, - "enthalpy_of_reaction_pred": 48.66586352937156, - "enthalpy_of_reaction_ref": 47.86691063767648, - "enthalpy_of_reaction_abs_error": 0.7989528916950803 - }, - "007943": { - "activation_energy_pred": 85.84649318555603, - "activation_energy_ref": 90.71581337301177, - "activation_energy_abs_error": 4.869320187455742, - "enthalpy_of_reaction_pred": 70.5103279548639, - "enthalpy_of_reaction_ref": 66.8948000294622, - "enthalpy_of_reaction_abs_error": 3.615527925401693 - }, - "001288": { - "activation_energy_pred": 86.18429418181768, - "activation_energy_ref": 88.30388209049124, - "activation_energy_abs_error": 2.119587908673566, - "enthalpy_of_reaction_pred": 68.2358012466284, - "enthalpy_of_reaction_ref": 69.0865132707113, - "enthalpy_of_reaction_abs_error": 0.8507120240828954 - }, - "005628": { - "activation_energy_pred": 58.93501381599344, - "activation_energy_ref": 61.836341424583225, - "activation_energy_abs_error": 2.9013276085897814, - "enthalpy_of_reaction_pred": 35.76186547183897, - "enthalpy_of_reaction_ref": 35.1071848521824, - "enthalpy_of_reaction_abs_error": 0.654680619656574 - }, - "000168": { - "activation_energy_pred": 57.76397036225535, - "activation_energy_ref": 57.99904695956502, - "activation_energy_abs_error": 0.23507659730967134, - "enthalpy_of_reaction_pred": 34.162940756155876, - "enthalpy_of_reaction_ref": 34.039530733949505, - "enthalpy_of_reaction_abs_error": 0.12341002220637165 - }, - "000954": { - "activation_energy_pred": 77.17626761461725, - "activation_energy_ref": 76.02388847264228, - "activation_energy_abs_error": 1.1523791419749614, - "enthalpy_of_reaction_pred": 16.01176722321543, - "enthalpy_of_reaction_ref": 15.003629176033428, - "enthalpy_of_reaction_abs_error": 1.0081380471820012 - }, - "001886": { - "activation_energy_pred": 127.89145718803047, - "activation_energy_ref": 130.81249473363278, - "activation_energy_abs_error": 2.921037545602303, - "enthalpy_of_reaction_pred": 92.08455158336437, - "enthalpy_of_reaction_ref": 95.83768726719427, - "enthalpy_of_reaction_abs_error": 3.753135683829896 - }, - "011228": { - "activation_energy_pred": 88.86418208558462, - "activation_energy_ref": 87.19762095526676, - "activation_energy_abs_error": 1.6665611303178594, - "enthalpy_of_reaction_pred": 77.62666894297581, - "enthalpy_of_reaction_ref": 74.91995916256565, - "enthalpy_of_reaction_abs_error": 2.706709780410165 - }, - "008305": { - "activation_energy_pred": 47.2921394778532, - "activation_energy_ref": 47.73283470934257, - "activation_energy_abs_error": 0.4406952314893715, - "enthalpy_of_reaction_pred": 4.549053416441893, - "enthalpy_of_reaction_ref": 5.846331421955256, - "enthalpy_of_reaction_abs_error": 1.2972780055133626 - }, - "006059": { - "activation_energy_pred": 91.05988856131444, - "activation_energy_ref": 91.4338339715905, - "activation_energy_abs_error": 0.37394541027606465, - "enthalpy_of_reaction_pred": 27.8235420594865, - "enthalpy_of_reaction_ref": 23.71291241594008, - "enthalpy_of_reaction_abs_error": 4.110629643546417 - }, - "006865": { - "activation_energy_pred": 68.97896343845059, - "activation_energy_ref": 69.56792666166439, - "activation_energy_abs_error": 0.5889632232137956, - "enthalpy_of_reaction_pred": 12.138315799325937, - "enthalpy_of_reaction_ref": 14.460188985889545, - "enthalpy_of_reaction_abs_error": 2.3218731865636073 - }, - "009011": { - "activation_energy_pred": 31.550613051687833, - "activation_energy_ref": 32.12213858310133, - "activation_energy_abs_error": 0.5715255314134993, - "enthalpy_of_reaction_pred": 22.70022694938234, - "enthalpy_of_reaction_ref": 23.669891120982356, - "enthalpy_of_reaction_abs_error": 0.9696641716000158 - }, - "010900": { - "activation_energy_pred": 87.5805382997496, - "activation_energy_ref": 87.76385799903073, - "activation_energy_abs_error": 0.18331969928112812, - "enthalpy_of_reaction_pred": 67.60523938693223, - "enthalpy_of_reaction_ref": 70.85557674555457, - "enthalpy_of_reaction_abs_error": 3.250337358622346 - }, - "001872": { - "activation_energy_pred": 124.26572649471927, - "activation_energy_ref": 129.13482562580612, - "activation_energy_abs_error": 4.869099131086841, - "enthalpy_of_reaction_pred": 96.14942357179825, - "enthalpy_of_reaction_ref": 94.42468363634543, - "enthalpy_of_reaction_abs_error": 1.724739935452817 - }, - "009223": { - "activation_energy_pred": 82.49100328926579, - "activation_energy_ref": 83.06307670657407, - "activation_energy_abs_error": 0.5720734173082747, - "enthalpy_of_reaction_pred": 91.00358839528053, - "enthalpy_of_reaction_ref": 73.686399075581, - "enthalpy_of_reaction_abs_error": 17.317189319699537 - }, - "003719": { - "activation_energy_pred": 68.38218167837476, - "activation_energy_ref": 70.24439509035437, - "activation_energy_abs_error": 1.86221341197961, - "enthalpy_of_reaction_pred": 66.47923606605036, - "enthalpy_of_reaction_ref": 67.03863598877797, - "enthalpy_of_reaction_abs_error": 0.5593999227276072 - }, - "004964": { - "activation_energy_pred": 47.393479776743334, - "activation_energy_ref": 45.93114507282735, - "activation_energy_abs_error": 1.4623347039159853, - "enthalpy_of_reaction_pred": 10.742071681394009, - "enthalpy_of_reaction_ref": 12.019214997184463, - "enthalpy_of_reaction_abs_error": 1.277143315790454 - }, - "004158": { - "activation_energy_pred": 110.44966574726277, - "activation_energy_ref": 116.43548758479301, - "activation_energy_abs_error": 5.9858218375302386, - "enthalpy_of_reaction_pred": 29.140965944941854, - "enthalpy_of_reaction_ref": 31.346995610918384, - "enthalpy_of_reaction_abs_error": 2.20602966597653 - }, - "008795": { - "activation_energy_pred": 75.71246329744463, - "activation_energy_ref": 79.99701281770831, - "activation_energy_abs_error": 4.284549520263681, - "enthalpy_of_reaction_pred": 72.31193326832727, - "enthalpy_of_reaction_ref": 72.83132740086876, - "enthalpy_of_reaction_abs_error": 0.5193941325414926 - }, - "009647": { - "activation_energy_pred": 75.21702183625894, - "activation_energy_ref": 80.84590277131065, - "activation_energy_abs_error": 5.628880935051711, - "enthalpy_of_reaction_pred": 22.632666750141652, - "enthalpy_of_reaction_ref": 23.277720743615646, - "enthalpy_of_reaction_abs_error": 0.6450539934739936 - }, - "010558": { - "activation_energy_pred": 104.92098944162717, - "activation_energy_ref": 103.79056716346531, - "activation_energy_abs_error": 1.1304222781618591, - "enthalpy_of_reaction_pred": 73.37037638996844, - "enthalpy_of_reaction_ref": 66.81833643405116, - "enthalpy_of_reaction_abs_error": 6.55203995591728 - }, - "003973": { - "activation_energy_pred": 99.73011413228232, - "activation_energy_ref": 103.21391390205827, - "activation_energy_abs_error": 3.483799769775942, - "enthalpy_of_reaction_pred": 72.34571336794761, - "enthalpy_of_reaction_ref": 76.73672847868875, - "enthalpy_of_reaction_abs_error": 4.391015110741137 - }, - "009475": { - "activation_energy_pred": 60.08353720334708, - "activation_energy_ref": 61.91546892313636, - "activation_energy_abs_error": 1.8319317197892815, - "enthalpy_of_reaction_pred": -9.458427895558998, - "enthalpy_of_reaction_ref": -7.640109482046682, - "enthalpy_of_reaction_abs_error": 1.8183184135123156 - }, - "001618": { - "activation_energy_pred": 46.796698016667506, - "activation_energy_ref": 49.7963408670621, - "activation_energy_abs_error": 2.9996428503945936, - "enthalpy_of_reaction_pred": 18.39889426351874, - "enthalpy_of_reaction_ref": 24.71827580445097, - "enthalpy_of_reaction_abs_error": 6.319381540932227 - }, - "005218": { - "activation_energy_pred": 65.38701284475974, - "activation_energy_ref": 68.07285395616782, - "activation_energy_abs_error": 2.685841111408081, - "enthalpy_of_reaction_pred": 11.451453773566755, - "enthalpy_of_reaction_ref": 1.680403040983947, - "enthalpy_of_reaction_abs_error": 9.771050732582808 - }, - "008507": { - "activation_energy_pred": 76.45562548923772, - "activation_energy_ref": 77.50049985008081, - "activation_energy_abs_error": 1.044874360843096, - "enthalpy_of_reaction_pred": 61.2996207899123, - "enthalpy_of_reaction_ref": 63.154489911103155, - "enthalpy_of_reaction_abs_error": 1.854869121190859 - }, - "002801": { - "activation_energy_pred": 69.67708549738745, - "activation_energy_ref": 71.41238935032743, - "activation_energy_abs_error": 1.7353038529399782, - "enthalpy_of_reaction_pred": 23.240708543395158, - "enthalpy_of_reaction_ref": 23.78934463582118, - "enthalpy_of_reaction_abs_error": 0.5486360924260225 - }, - "008735": { - "activation_energy_pred": 87.55801823330694, - "activation_energy_ref": 87.59419983750558, - "activation_energy_abs_error": 0.0361816041986458, - "enthalpy_of_reaction_pred": 11.687914470938267, - "enthalpy_of_reaction_ref": 9.797188719618134, - "enthalpy_of_reaction_abs_error": 1.890725751320133 - }, - "011618": { - "activation_energy_pred": 161.67155681506847, - "activation_energy_ref": 163.06928046690882, - "activation_energy_abs_error": 1.3977236518403515, - "enthalpy_of_reaction_pred": 113.41105448122835, - "enthalpy_of_reaction_ref": 106.98326490682666, - "enthalpy_of_reaction_abs_error": 6.427789574401686 - }, - "005816": { - "activation_energy_pred": 128.39815868242295, - "activation_energy_ref": 131.5591081768216, - "activation_energy_abs_error": 3.1609494943986647, - "enthalpy_of_reaction_pred": 96.26202390389517, - "enthalpy_of_reaction_ref": 79.32221136786393, - "enthalpy_of_reaction_abs_error": 16.93981253603124 - }, - "000558": { - "activation_energy_pred": 124.76116795593407, - "activation_energy_ref": 133.06269769155188, - "activation_energy_abs_error": 8.301529735617805, - "enthalpy_of_reaction_pred": 87.400377768412, - "enthalpy_of_reaction_ref": 88.35647221430554, - "enthalpy_of_reaction_abs_error": 0.956094445893541 - }, - "009283": { - "activation_energy_pred": 77.82934954072698, - "activation_energy_ref": 96.16846437889035, - "activation_energy_abs_error": 18.33911483816337, - "enthalpy_of_reaction_pred": 6.2155383313656785, - "enthalpy_of_reaction_ref": -0.6975214963022154, - "enthalpy_of_reaction_abs_error": 6.913059827667894 - }, - "008351": { - "activation_energy_pred": 39.97311789201922, - "activation_energy_ref": 40.304762302374, - "activation_energy_abs_error": 0.33164441035478376, - "enthalpy_of_reaction_pred": -8.197304176166654, - "enthalpy_of_reaction_ref": -8.025826426630374, - "enthalpy_of_reaction_abs_error": 0.1714777495362796 - }, - "007319": { - "activation_energy_pred": 53.03475641447585, - "activation_energy_ref": 53.73504299300839, - "activation_energy_abs_error": 0.7002865785325412, - "enthalpy_of_reaction_pred": -0.7882023246202152, - "enthalpy_of_reaction_ref": -0.7244826281093992, - "enthalpy_of_reaction_abs_error": 0.06371969651081599 - }, - "000900": { - "activation_energy_pred": 60.73661912945681, - "activation_energy_ref": 70.93985283360234, - "activation_energy_abs_error": 10.203233704145532, - "enthalpy_of_reaction_pred": 54.12697963575192, - "enthalpy_of_reaction_ref": 54.31482250645058, - "enthalpy_of_reaction_abs_error": 0.18784287069865968 - }, - "002459": { - "activation_energy_pred": 56.581666875310475, - "activation_energy_ref": 60.346606628299924, - "activation_energy_abs_error": 3.7649397529894486, - "enthalpy_of_reaction_pred": 20.59460073930677, - "enthalpy_of_reaction_ref": 21.02753384996322, - "enthalpy_of_reaction_abs_error": 0.43293311065644957 - }, - "011872": { - "activation_energy_pred": 65.69103374143015, - "activation_energy_ref": 66.75478811268113, - "activation_energy_abs_error": 1.0637543712509796, - "enthalpy_of_reaction_pred": -9.25574729780783, - "enthalpy_of_reaction_ref": -8.877885240246542, - "enthalpy_of_reaction_abs_error": 0.37786205756128766 - }, - "007917": { - "activation_energy_pred": 116.38370324842981, - "activation_energy_ref": 118.19933463638881, - "activation_energy_abs_error": 1.8156313879590016, - "enthalpy_of_reaction_pred": 8.107223910512403, - "enthalpy_of_reaction_ref": 8.460871324496111, - "enthalpy_of_reaction_abs_error": 0.35364741398370825 - }, - "008163": { - "activation_energy_pred": 55.98488511523465, - "activation_energy_ref": 56.261468206648715, - "activation_energy_abs_error": 0.2765830914140679, - "enthalpy_of_reaction_pred": 29.86160807032138, - "enthalpy_of_reaction_ref": 36.56069296313217, - "enthalpy_of_reaction_abs_error": 6.699084892810788 - }, - "009277": { - "activation_energy_pred": 84.33764873552718, - "activation_energy_ref": 86.13454759330489, - "activation_energy_abs_error": 1.7968988577777054, - "enthalpy_of_reaction_pred": 27.339360631478485, - "enthalpy_of_reaction_ref": 22.4574737099465, - "enthalpy_of_reaction_abs_error": 4.8818869215319864 - }, - "011288": { - "activation_energy_pred": 98.61537084460724, - "activation_energy_ref": 99.32263969353517, - "activation_energy_abs_error": 0.7072688489279244, - "enthalpy_of_reaction_pred": 10.021429556043586, - "enthalpy_of_reaction_ref": 9.850581741833594, - "enthalpy_of_reaction_abs_error": 0.17084781420999207 - }, - "004568": { - "activation_energy_pred": 83.79716714151436, - "activation_energy_ref": 86.71491514588706, - "activation_energy_abs_error": 2.9177480043726973, - "enthalpy_of_reaction_pred": 43.058366991288494, - "enthalpy_of_reaction_ref": 49.57555831834907, - "enthalpy_of_reaction_abs_error": 6.517191327060573 - }, - "001826": { - "activation_energy_pred": 63.484067232435336, - "activation_energy_ref": 65.93478831768152, - "activation_energy_abs_error": 2.4507210852461867, - "enthalpy_of_reaction_pred": 15.369945330312476, - "enthalpy_of_reaction_ref": 18.4468718021526, - "enthalpy_of_reaction_abs_error": 3.0769264718401246 - }, - "005688": { - "activation_energy_pred": 67.45885895521496, - "activation_energy_ref": 68.89562947649392, - "activation_energy_abs_error": 1.4367705212789588, - "enthalpy_of_reaction_pred": 27.51952116281609, - "enthalpy_of_reaction_ref": 20.39466207960504, - "enthalpy_of_reaction_abs_error": 7.124859083211049 - }, - "001228": { - "activation_energy_pred": 76.07278436014894, - "activation_energy_ref": 76.49667197713279, - "activation_energy_abs_error": 0.4238876169838477, - "enthalpy_of_reaction_pred": 74.9918211720651, - "enthalpy_of_reaction_ref": 74.18869102373719, - "enthalpy_of_reaction_abs_error": 0.8031301483279094 - }, - "009045": { - "activation_energy_pred": 115.05501932973857, - "activation_energy_ref": 116.50173507534782, - "activation_energy_abs_error": 1.4467157456092536, - "enthalpy_of_reaction_pred": 41.572042607702315, - "enthalpy_of_reaction_ref": 39.06576917579514, - "enthalpy_of_reaction_abs_error": 2.506273431907175 - }, - "011886": { - "activation_energy_pred": 141.65121776945307, - "activation_energy_ref": 144.59632723842515, - "activation_energy_abs_error": 2.9451094689720776, - "enthalpy_of_reaction_pred": 67.58271932051866, - "enthalpy_of_reaction_ref": 67.91727792253369, - "enthalpy_of_reaction_abs_error": 0.3345586020150222 - }, - "006831": { - "activation_energy_pred": 84.40520893479697, - "activation_energy_ref": 88.17431356254383, - "activation_energy_abs_error": 3.769104627746856, - "enthalpy_of_reaction_pred": 15.06592443367117, - "enthalpy_of_reaction_ref": 16.106190578255337, - "enthalpy_of_reaction_abs_error": 1.0402661445841659 - }, - "010954": { - "activation_energy_pred": 84.9456905288389, - "activation_energy_ref": 84.96213209000416, - "activation_energy_abs_error": 0.01644156116526574, - "enthalpy_of_reaction_pred": 12.858957924705464, - "enthalpy_of_reaction_ref": 12.331198891071836, - "enthalpy_of_reaction_abs_error": 0.5277590336336289 - }, - "008197": { - "activation_energy_pred": 74.69906030863058, - "activation_energy_ref": 77.62848943876452, - "activation_energy_abs_error": 2.92942913013394, - "enthalpy_of_reaction_pred": -5.089535010483814, - "enthalpy_of_reaction_ref": -7.338190212234622, - "enthalpy_of_reaction_abs_error": 2.2486552017508075 - }, - "009879": { - "activation_energy_pred": 79.11299332656199, - "activation_energy_ref": 80.61884104923229, - "activation_energy_abs_error": 1.5058477226702962, - "enthalpy_of_reaction_pred": 45.15273316818639, - "enthalpy_of_reaction_ref": 45.56329156525317, - "enthalpy_of_reaction_abs_error": 0.41055839706677943 - }, - "010168": { - "activation_energy_pred": 76.29798502431368, - "activation_energy_ref": 76.62051655212417, - "activation_energy_abs_error": 0.3225315278104972, - "enthalpy_of_reaction_pred": 68.14572098097415, - "enthalpy_of_reaction_ref": 70.25441553775454, - "enthalpy_of_reaction_abs_error": 2.1086945567803923 - }, - "009421": { - "activation_energy_pred": 117.26198583870428, - "activation_energy_ref": 120.58941635355586, - "activation_energy_abs_error": 3.327430514851585, - "enthalpy_of_reaction_pred": 91.29634925871505, - "enthalpy_of_reaction_ref": 94.85121134837391, - "enthalpy_of_reaction_abs_error": 3.5548620896588545 - }, - "003927": { - "activation_energy_pred": 84.76552999750129, - "activation_energy_ref": 83.22108873192337, - "activation_energy_abs_error": 1.544441265577916, - "enthalpy_of_reaction_pred": 10.471830884373048, - "enthalpy_of_reaction_ref": 9.070039678364992, - "enthalpy_of_reaction_abs_error": 1.4017912060080562 - }, - "006469": { - "activation_energy_pred": 68.07816078173346, - "activation_energy_ref": 70.01108036207734, - "activation_energy_abs_error": 1.932919580343878, - "enthalpy_of_reaction_pred": 7.611782449297607, - "enthalpy_of_reaction_ref": 9.049015727185179, - "enthalpy_of_reaction_abs_error": 1.4372332778875716 - }, - "003329": { - "activation_energy_pred": 100.22555559346802, - "activation_energy_ref": 99.79191855769022, - "activation_energy_abs_error": 0.43363703577779233, - "enthalpy_of_reaction_pred": 96.82502556435065, - "enthalpy_of_reaction_ref": 97.20060723522329, - "enthalpy_of_reaction_abs_error": 0.3755816708726343 - }, - "009613": { - "activation_energy_pred": 76.86098668476916, - "activation_energy_ref": 78.2333060145611, - "activation_energy_abs_error": 1.3723193297919352, - "enthalpy_of_reaction_pred": 36.167226667370414, - "enthalpy_of_reaction_ref": 40.235650921444176, - "enthalpy_of_reaction_abs_error": 4.068424254073761 - }, - "007789": { - "activation_energy_pred": 70.39772762279608, - "activation_energy_ref": 72.68651290325215, - "activation_energy_abs_error": 2.288785280456068, - "enthalpy_of_reaction_pred": 9.030546633643098, - "enthalpy_of_reaction_ref": 10.446438172919443, - "enthalpy_of_reaction_abs_error": 1.4158915392763447 - }, - "004930": { - "activation_energy_pred": 75.82506362951244, - "activation_energy_ref": 78.33384645730257, - "activation_energy_abs_error": 2.508782827790128, - "enthalpy_of_reaction_pred": 12.093275666469708, - "enthalpy_of_reaction_ref": 13.918457943189424, - "enthalpy_of_reaction_abs_error": 1.8251822767197154 - }, - "002466": { - "activation_energy_pred": 63.76556806266308, - "activation_energy_ref": 65.91385071183322, - "activation_energy_abs_error": 2.1482826491701417, - "enthalpy_of_reaction_pred": 15.246084965008777, - "enthalpy_of_reaction_ref": 18.237396095180884, - "enthalpy_of_reaction_abs_error": 2.9913111301721074 - }, - "007928": { - "activation_energy_pred": 72.0416924713063, - "activation_energy_ref": 77.09094062104123, - "activation_energy_abs_error": 5.049248149734922, - "enthalpy_of_reaction_pred": 65.37575281155296, - "enthalpy_of_reaction_ref": 62.980982230074005, - "enthalpy_of_reaction_abs_error": 2.3947705814789515 - }, - "011071": { - "activation_energy_pred": 142.95738162170164, - "activation_energy_ref": 146.18107575079193, - "activation_energy_abs_error": 3.2236941290902905, - "enthalpy_of_reaction_pred": 118.11774836262339, - "enthalpy_of_reaction_ref": 116.32408639675123, - "enthalpy_of_reaction_abs_error": 1.793661965872161 - }, - "007114": { - "activation_energy_pred": 70.7580486854713, - "activation_energy_ref": 72.02205061280984, - "activation_energy_abs_error": 1.2640019273385406, - "enthalpy_of_reaction_pred": 8.895426235132618, - "enthalpy_of_reaction_ref": 7.986072636122117, - "enthalpy_of_reaction_abs_error": 0.9093535990105011 - }, - "008960": { - "activation_energy_pred": 101.56549954533693, - "activation_energy_ref": 102.47646730521228, - "activation_energy_abs_error": 0.9109677598753478, - "enthalpy_of_reaction_pred": 73.46045665562269, - "enthalpy_of_reaction_ref": 66.23284796514781, - "enthalpy_of_reaction_abs_error": 7.227608690474881 - }, - "004791": { - "activation_energy_pred": 57.33608910033945, - "activation_energy_ref": 67.16343105238047, - "activation_energy_abs_error": 9.827341952041024, - "enthalpy_of_reaction_pred": 17.802112503472017, - "enthalpy_of_reaction_ref": 19.622254797664937, - "enthalpy_of_reaction_abs_error": 1.8201422941929195 - }, - "005643": { - "activation_energy_pred": 83.11030511575518, - "activation_energy_ref": 101.88927759538637, - "activation_energy_abs_error": 18.778972479631193, - "enthalpy_of_reaction_pred": 11.079872677655658, - "enthalpy_of_reaction_ref": 5.612100090656895, - "enthalpy_of_reaction_abs_error": 5.467772586998763 - }, - "000331": { - "activation_energy_pred": 100.40571612480562, - "activation_energy_ref": 112.35793550143717, - "activation_energy_abs_error": 11.952219376631547, - "enthalpy_of_reaction_pred": 22.57636658407864, - "enthalpy_of_reaction_ref": 25.026977698435076, - "enthalpy_of_reaction_abs_error": 2.450611114356434 - }, - "005471": { - "activation_energy_pred": 78.26849083587877, - "activation_energy_ref": 77.66019862081157, - "activation_energy_abs_error": 0.6082922150671948, - "enthalpy_of_reaction_pred": 16.935089946346125, - "enthalpy_of_reaction_ref": 18.201449843792943, - "enthalpy_of_reaction_abs_error": 1.2663598974468186 - }, - "000103": { - "activation_energy_pred": 57.05458827011171, - "activation_energy_ref": 60.039914709865116, - "activation_energy_abs_error": 2.9853264397534076, - "enthalpy_of_reaction_pred": -17.272890942607773, - "enthalpy_of_reaction_ref": -20.870921421679668, - "enthalpy_of_reaction_abs_error": 3.5980304790718947 - }, - "002654": { - "activation_energy_pred": 70.48780788845033, - "activation_energy_ref": 70.72650269503356, - "activation_energy_abs_error": 0.23869480658322573, - "enthalpy_of_reaction_pred": 70.6904884862306, - "enthalpy_of_reaction_ref": 63.48880222279695, - "enthalpy_of_reaction_abs_error": 7.201686263433658 - }, - "003786": { - "activation_energy_pred": 83.12156514896196, - "activation_energy_ref": 83.39617215187172, - "activation_energy_abs_error": 0.2746070029097609, - "enthalpy_of_reaction_pred": 59.23903471263475, - "enthalpy_of_reaction_ref": 49.9951319078973, - "enthalpy_of_reaction_abs_error": 9.243902804737445 - }, - "011243": { - "activation_energy_pred": 75.53230276607792, - "activation_energy_ref": 76.35153544167406, - "activation_energy_abs_error": 0.8192326755961403, - "enthalpy_of_reaction_pred": 7.206421253766166, - "enthalpy_of_reaction_ref": 5.180664438928943, - "enthalpy_of_reaction_abs_error": 2.025756814837223 - }, - "010391": { - "activation_energy_pred": 111.65448930065031, - "activation_energy_ref": 116.64851907410775, - "activation_energy_abs_error": 4.9940297734574415, - "enthalpy_of_reaction_pred": 89.13442288260558, - "enthalpy_of_reaction_ref": 91.4688747895998, - "enthalpy_of_reaction_abs_error": 2.334451906994218 - }, - "007326": { - "activation_energy_pred": 95.57516187816509, - "activation_energy_ref": 97.93391691334546, - "activation_energy_abs_error": 2.3587550351803657, - "enthalpy_of_reaction_pred": 75.21702183625894, - "enthalpy_of_reaction_ref": 76.24832682870328, - "enthalpy_of_reaction_abs_error": 1.0313049924443476 - }, - "005015": { - "activation_energy_pred": 67.83044005115516, - "activation_energy_ref": 73.70055060595041, - "activation_energy_abs_error": 5.870110554795247, - "enthalpy_of_reaction_pred": 25.290034587465925, - "enthalpy_of_reaction_ref": 18.20052508311346, - "enthalpy_of_reaction_abs_error": 7.089509504352463 - }, - "005829": { - "activation_energy_pred": 85.57625238853507, - "activation_energy_ref": 87.63003087820834, - "activation_energy_abs_error": 2.0537784896732774, - "enthalpy_of_reaction_pred": 30.807450859894743, - "enthalpy_of_reaction_ref": 31.180344035470625, - "enthalpy_of_reaction_abs_error": 0.3728931755758822 - }, - "000567": { - "activation_energy_pred": 68.07816078173346, - "activation_energy_ref": 67.72464300043066, - "activation_energy_abs_error": 0.35351778130279854, - "enthalpy_of_reaction_pred": 67.17735812501633, - "enthalpy_of_reaction_ref": 67.00522311855457, - "enthalpy_of_reaction_abs_error": 0.17213500646175817 - }, - "002230": { - "activation_energy_pred": 100.97997781849699, - "activation_energy_ref": 101.59880171343684, - "activation_energy_abs_error": 0.618823894939851, - "enthalpy_of_reaction_pred": 22.925427613576176, - "enthalpy_of_reaction_ref": 22.786585913505405, - "enthalpy_of_reaction_abs_error": 0.13884170007077046 - }, - "007742": { - "activation_energy_pred": 71.59129114294774, - "activation_energy_ref": 72.96657934467657, - "activation_energy_abs_error": 1.3752882017288357, - "enthalpy_of_reaction_pred": 69.74464569665724, - "enthalpy_of_reaction_ref": 70.1924435828696, - "enthalpy_of_reaction_abs_error": 0.4477978862123564 - }, - "006690": { - "activation_energy_pred": 85.77893298631534, - "activation_energy_ref": 85.51151102958829, - "activation_energy_abs_error": 0.2674219567270484, - "enthalpy_of_reaction_pred": 11.575314138870453, - "enthalpy_of_reaction_ref": 11.80071062152274, - "enthalpy_of_reaction_abs_error": 0.22539648265228607 - }, - "011627": { - "activation_energy_pred": 65.71355380784371, - "activation_energy_ref": 67.27570849467884, - "activation_energy_abs_error": 1.5621546868351288, - "enthalpy_of_reaction_pred": 46.34629668833804, - "enthalpy_of_reaction_ref": 44.9430299110536, - "enthalpy_of_reaction_abs_error": 1.4032667772844434 - }, - "008538": { - "activation_energy_pred": 103.41214499162743, - "activation_energy_ref": 123.08690585143631, - "activation_energy_abs_error": 19.674760859808885, - "enthalpy_of_reaction_pred": 73.07761552653392, - "enthalpy_of_reaction_ref": 74.74018548594904, - "enthalpy_of_reaction_abs_error": 1.6625699594151229 - }, - "002002": { - "activation_energy_pred": 101.23895858228207, - "activation_energy_ref": 102.17543978907634, - "activation_energy_abs_error": 0.9364812067942694, - "enthalpy_of_reaction_pred": 91.5778500889428, - "enthalpy_of_reaction_ref": 93.43167101425934, - "enthalpy_of_reaction_abs_error": 1.8538209253165405 - }, - "007570": { - "activation_energy_pred": 107.03787568493863, - "activation_energy_ref": 113.48558912408771, - "activation_energy_abs_error": 6.447713439149084, - "enthalpy_of_reaction_pred": 14.728123437409522, - "enthalpy_of_reaction_ref": 15.406066674739122, - "enthalpy_of_reaction_abs_error": 0.6779432373296004 - }, - "011415": { - "activation_energy_pred": 89.15694294901914, - "activation_energy_ref": 91.63022284343606, - "activation_energy_abs_error": 2.473279894416919, - "enthalpy_of_reaction_pred": 17.137770544126397, - "enthalpy_of_reaction_ref": 16.375259289052337, - "enthalpy_of_reaction_abs_error": 0.7625112550740596 - }, - "005227": { - "activation_energy_pred": 95.98052307366743, - "activation_energy_ref": 96.58660473686177, - "activation_energy_abs_error": 0.6060816631943453, - "enthalpy_of_reaction_pred": 26.86643923673546, - "enthalpy_of_reaction_ref": 23.75970968627371, - "enthalpy_of_reaction_abs_error": 3.1067295504617505 - }, - "001687": { - "activation_energy_pred": 67.22239825784345, - "activation_energy_ref": 72.44600233586971, - "activation_energy_abs_error": 5.223604078026256, - "enthalpy_of_reaction_pred": 33.408518531156005, - "enthalpy_of_reaction_ref": 24.682447273866273, - "enthalpy_of_reaction_abs_error": 8.726071257289732 - }, - "000755": { - "activation_energy_pred": 142.96864165490842, - "activation_energy_ref": 146.5665538025787, - "activation_energy_abs_error": 3.5979121476702858, - "enthalpy_of_reaction_pred": 56.68300717420061, - "enthalpy_of_reaction_ref": 57.71319193171803, - "enthalpy_of_reaction_abs_error": 1.030184757517418 - }, - "004133": { - "activation_energy_pred": 105.91187236402766, - "activation_energy_ref": 109.12698032669141, - "activation_energy_abs_error": 3.215107962663751, - "enthalpy_of_reaction_pred": 16.056807356042555, - "enthalpy_of_reaction_ref": 14.278706224518828, - "enthalpy_of_reaction_abs_error": 1.7781011315237265 - }, - "001441": { - "activation_energy_pred": 82.06312202732079, - "activation_energy_ref": 86.96664721376146, - "activation_energy_abs_error": 4.903525186440675, - "enthalpy_of_reaction_pred": 40.44603928679135, - "enthalpy_of_reaction_ref": 45.34326027074712, - "enthalpy_of_reaction_abs_error": 4.897220983955776 - }, - "000593": { - "activation_energy_pred": 52.38167448833701, - "activation_energy_ref": 55.667226043588016, - "activation_energy_abs_error": 3.285551555251004, - "enthalpy_of_reaction_pred": 32.69913643898326, - "enthalpy_of_reaction_ref": 28.706614994705888, - "enthalpy_of_reaction_abs_error": 3.992521444277372 - }, - "003316": { - "activation_energy_pred": 87.25399733666563, - "activation_energy_ref": 89.3708327706263, - "activation_energy_abs_error": 2.1168354339606594, - "enthalpy_of_reaction_pred": 24.907193458348047, - "enthalpy_of_reaction_ref": 25.712858266895637, - "enthalpy_of_reaction_abs_error": 0.8056648085475899 - }, - "010701": { - "activation_energy_pred": 81.27491970267147, - "activation_energy_ref": 84.29955389664974, - "activation_energy_abs_error": 3.0246341939782724, - "enthalpy_of_reaction_pred": 50.4224287099787, - "enthalpy_of_reaction_ref": 52.10732439043932, - "enthalpy_of_reaction_abs_error": 1.6848956804606132 - }, - "006664": { - "activation_energy_pred": 104.60570851177908, - "activation_energy_ref": 107.77542179371812, - "activation_energy_abs_error": 3.169713281939039, - "enthalpy_of_reaction_pred": 28.91576528074802, - "enthalpy_of_reaction_ref": 30.25950265591382, - "enthalpy_of_reaction_abs_error": 1.3437373751658015 - }, - "003124": { - "activation_energy_pred": 58.20311165743624, - "activation_energy_ref": 60.74735003977548, - "activation_energy_abs_error": 2.5442383823392447, - "enthalpy_of_reaction_pred": 20.954921801981982, - "enthalpy_of_reaction_ref": 21.213996777310967, - "enthalpy_of_reaction_abs_error": 0.2590749753289856 - }, - "007584": { - "activation_energy_pred": 77.73926927507273, - "activation_energy_ref": 85.60992898436962, - "activation_energy_abs_error": 7.870659709296888, - "enthalpy_of_reaction_pred": 12.093275666469708, - "enthalpy_of_reaction_ref": 13.242030616325792, - "enthalpy_of_reaction_abs_error": 1.1487549498560838 - }, - "003918": { - "activation_energy_pred": 77.19878768103081, - "activation_energy_ref": 79.04543596250005, - "activation_energy_abs_error": 1.8466482814692426, - "enthalpy_of_reaction_pred": 63.14626623617369, - "enthalpy_of_reaction_ref": 61.20683523840853, - "enthalpy_of_reaction_abs_error": 1.9394309977651574 - }, - "010533": { - "activation_energy_pred": 83.84220727434149, - "activation_energy_ref": 85.58990848361282, - "activation_energy_abs_error": 1.7477012092713267, - "enthalpy_of_reaction_pred": 43.82404924949515, - "enthalpy_of_reaction_ref": 39.652157305012224, - "enthalpy_of_reaction_abs_error": 4.1718919444829226 - }, - "006456": { - "activation_energy_pred": 101.45289921324002, - "activation_energy_ref": 101.96004873875063, - "activation_energy_abs_error": 0.5071495255106129, - "enthalpy_of_reaction_pred": 29.140965944941854, - "enthalpy_of_reaction_ref": 29.180372456554323, - "enthalpy_of_reaction_abs_error": 0.03940651161246933 - }, - "004301": { - "activation_energy_pred": 79.78859531911439, - "activation_energy_ref": 83.29278501245426, - "activation_energy_abs_error": 3.5041896933398675, - "enthalpy_of_reaction_pred": 72.7848546630994, - "enthalpy_of_reaction_ref": 72.1318525930983, - "enthalpy_of_reaction_abs_error": 0.6530020700010937 - }, - "001673": { - "activation_energy_pred": 67.71783971902914, - "activation_energy_ref": 69.85138560735504, - "activation_energy_abs_error": 2.133545888325898, - "enthalpy_of_reaction_pred": -7.589262382884044, - "enthalpy_of_reaction_ref": -5.884852156392299, - "enthalpy_of_reaction_abs_error": 1.7044102264917456 - }, - "002492": { - "activation_energy_pred": 56.86316770556732, - "activation_energy_ref": 61.9727786082658, - "activation_energy_abs_error": 5.109610902698478, - "enthalpy_of_reaction_pred": 20.650900905340677, - "enthalpy_of_reaction_ref": 21.023060021310812, - "enthalpy_of_reaction_abs_error": 0.37215911597013474 - }, - "003540": { - "activation_energy_pred": 100.00035492930328, - "activation_energy_ref": 102.69846835182398, - "activation_energy_abs_error": 2.6981134225206915, - "enthalpy_of_reaction_pred": 71.85027190676192, - "enthalpy_of_reaction_ref": 76.4817573952605, - "enthalpy_of_reaction_abs_error": 4.631485488498583 - }, - "011085": { - "activation_energy_pred": 109.83036392077338, - "activation_energy_ref": 116.83631407859502, - "activation_energy_abs_error": 7.005950157821644, - "enthalpy_of_reaction_pred": 49.5666661861178, - "enthalpy_of_reaction_ref": 49.76885871423292, - "enthalpy_of_reaction_abs_error": 0.20219252811511979 - }, - "009846": { - "activation_energy_pred": 74.45133957802318, - "activation_energy_ref": 75.02769224415533, - "activation_energy_abs_error": 0.5763526661321521, - "enthalpy_of_reaction_pred": 63.866908361553214, - "enthalpy_of_reaction_ref": 60.39085382572375, - "enthalpy_of_reaction_abs_error": 3.476054535829462 - }, - "006032": { - "activation_energy_pred": 73.10013559294748, - "activation_energy_ref": 74.21196484728716, - "activation_energy_abs_error": 1.111829254339682, - "enthalpy_of_reaction_pred": 69.44062480001594, - "enthalpy_of_reaction_ref": 69.81551541015506, - "enthalpy_of_reaction_abs_error": 0.3748906101391185 - }, - "008994": { - "activation_energy_pred": 80.6443578429753, - "activation_energy_ref": 82.26464234062587, - "activation_energy_abs_error": 1.620284497650573, - "enthalpy_of_reaction_pred": 30.627290328528034, - "enthalpy_of_reaction_ref": 30.96648266495322, - "enthalpy_of_reaction_abs_error": 0.3391923364251852 - }, - "010157": { - "activation_energy_pred": 68.79880290708388, - "activation_energy_ref": 69.83352606088738, - "activation_energy_abs_error": 1.0347231538034976, - "enthalpy_of_reaction_pred": 40.87392054873635, - "enthalpy_of_reaction_ref": 41.52335948921973, - "enthalpy_of_reaction_abs_error": 0.6494389404833782 - }, - "004765": { - "activation_energy_pred": 83.00896481689415, - "activation_energy_ref": 84.38662917891634, - "activation_energy_abs_error": 1.3776643620221876, - "enthalpy_of_reaction_pred": 40.94148074800614, - "enthalpy_of_reaction_ref": 42.67037428848562, - "enthalpy_of_reaction_abs_error": 1.7288935404794756 - }, - "001217": { - "activation_energy_pred": 74.94678103923798, - "activation_energy_ref": 73.08036400191486, - "activation_energy_abs_error": 1.8664170373231173, - "enthalpy_of_reaction_pred": 29.33238650948624, - "enthalpy_of_reaction_ref": 29.26395156988292, - "enthalpy_of_reaction_abs_error": 0.06843493960332125 - }, - "004557": { - "activation_energy_pred": 44.72485190621228, - "activation_energy_ref": 45.769278821651824, - "activation_energy_abs_error": 1.0444269154395442, - "enthalpy_of_reaction_pred": -9.830008991470095, - "enthalpy_of_reaction_ref": -10.585109353007283, - "enthalpy_of_reaction_abs_error": 0.7551003615371883 - }, - "001819": { - "activation_energy_pred": 72.93123509481666, - "activation_energy_ref": 74.17844661819981, - "activation_energy_abs_error": 1.2472115233831573, - "enthalpy_of_reaction_pred": 34.24176098863245, - "enthalpy_of_reaction_ref": 33.58639116183622, - "enthalpy_of_reaction_abs_error": 0.6553698267962318 - }, - "005485": { - "activation_energy_pred": 74.2599190134788, - "activation_energy_ref": 78.79686673046672, - "activation_energy_abs_error": 4.536947716987925, - "enthalpy_of_reaction_pred": 26.07823691208614, - "enthalpy_of_reaction_ref": 22.982450312993024, - "enthalpy_of_reaction_abs_error": 3.095786599093117 - }, - "001025": { - "activation_energy_pred": 63.23634650185704, - "activation_energy_ref": 67.9833949538297, - "activation_energy_abs_error": 4.74704845197266, - "enthalpy_of_reaction_pred": 29.46750690799672, - "enthalpy_of_reaction_ref": 36.13341650678194, - "enthalpy_of_reaction_abs_error": 6.66590959878522 - }, - "009248": { - "activation_energy_pred": 53.23743701222702, - "activation_energy_ref": 53.50975749921054, - "activation_energy_abs_error": 0.2723204869835172, - "enthalpy_of_reaction_pred": 12.138315799296834, - "enthalpy_of_reaction_ref": 13.020229055022355, - "enthalpy_of_reaction_abs_error": 0.8819132557255216 - }, - "003772": { - "activation_energy_pred": 74.2599190134788, - "activation_energy_ref": 74.95914530800655, - "activation_energy_abs_error": 0.6992262945277616, - "enthalpy_of_reaction_pred": 35.88572583714267, - "enthalpy_of_reaction_ref": 25.299676614115015, - "enthalpy_of_reaction_abs_error": 10.586049223027658 - }, - "006200": { - "activation_energy_pred": 69.24920423544245, - "activation_energy_ref": 72.72022164420923, - "activation_energy_abs_error": 3.4710174087667838, - "enthalpy_of_reaction_pred": 62.24546357942745, - "enthalpy_of_reaction_ref": 61.78930833621416, - "enthalpy_of_reaction_abs_error": 0.4561552432132885 - }, - "010365": { - "activation_energy_pred": 99.15585243862006, - "activation_energy_ref": 100.90947756133392, - "activation_energy_abs_error": 1.7536251227138564, - "enthalpy_of_reaction_pred": 38.21655271141208, - "enthalpy_of_reaction_ref": 40.18993303008028, - "enthalpy_of_reaction_abs_error": 1.9733803186682053 - }, - "009614": { - "activation_energy_pred": 71.79397174069891, - "activation_energy_ref": 72.05164295461145, - "activation_energy_abs_error": 0.25767121391254477, - "enthalpy_of_reaction_pred": 52.83207581672468, - "enthalpy_of_reaction_ref": 51.01645625036326, - "enthalpy_of_reaction_abs_error": 1.8156195663614199 - }, - "010739": { - "activation_energy_pred": 40.06319815770257, - "activation_energy_ref": 42.340531789377565, - "activation_energy_abs_error": 2.277333631674992, - "enthalpy_of_reaction_pred": 10.201590087381192, - "enthalpy_of_reaction_ref": 11.512853273772635, - "enthalpy_of_reaction_abs_error": 1.311263186391443 - }, - "001479": { - "activation_energy_pred": 49.83690698310966, - "activation_energy_ref": 52.15804346933146, - "activation_energy_abs_error": 2.3211364862218034, - "enthalpy_of_reaction_pred": 44.161850245756796, - "enthalpy_of_reaction_ref": 46.23301006300608, - "enthalpy_of_reaction_abs_error": 2.0711598172492813 - }, - "004937": { - "activation_energy_pred": 61.82884235071833, - "activation_energy_ref": 62.979258461651625, - "activation_energy_abs_error": 1.1504161109332927, - "enthalpy_of_reaction_pred": 58.653512985794805, - "enthalpy_of_reaction_ref": 58.27053057771991, - "enthalpy_of_reaction_abs_error": 0.3829824080748949 - }, - "004339": { - "activation_energy_pred": 67.71783971902914, - "activation_energy_ref": 69.39701266543125, - "activation_energy_abs_error": 1.6791729464021046, - "enthalpy_of_reaction_pred": 55.06156239210395, - "enthalpy_of_reaction_ref": 51.88817437028047, - "enthalpy_of_reaction_abs_error": 3.1733880218234845 - }, - "000799": { - "activation_energy_pred": 75.64490309817484, - "activation_energy_ref": 78.17765502512339, - "activation_energy_abs_error": 2.5327519269485492, - "enthalpy_of_reaction_pred": 71.23097008024342, - "enthalpy_of_reaction_ref": 70.20094740274362, - "enthalpy_of_reaction_abs_error": 1.030022677499801 - }, - "009426": { - "activation_energy_pred": 58.05673122568987, - "activation_energy_ref": 58.95670325183892, - "activation_energy_abs_error": 0.8999720261490438, - "enthalpy_of_reaction_pred": 33.149537767341826, - "enthalpy_of_reaction_ref": 32.735344771965174, - "enthalpy_of_reaction_abs_error": 0.4141929953766521 - }, - "003920": { - "activation_energy_pred": 91.60037015535636, - "activation_energy_ref": 95.88444544369122, - "activation_energy_abs_error": 4.284075288334861, - "enthalpy_of_reaction_pred": 75.20576180302305, - "enthalpy_of_reaction_ref": 79.58876966428943, - "enthalpy_of_reaction_abs_error": 4.383007861266378 - }, - "006836": { - "activation_energy_pred": 57.336089100310346, - "activation_energy_ref": 58.18167053311481, - "activation_energy_abs_error": 0.8455814328044653, - "enthalpy_of_reaction_pred": 50.51250897566206, - "enthalpy_of_reaction_ref": 51.76004773355089, - "enthalpy_of_reaction_abs_error": 1.247538757888833 - }, - "011881": { - "activation_energy_pred": 65.2856725458987, - "activation_energy_ref": 67.3428133513371, - "activation_energy_abs_error": 2.0571408054383937, - "enthalpy_of_reaction_pred": 13.399439518747386, - "enthalpy_of_reaction_ref": 14.582192385365488, - "enthalpy_of_reaction_abs_error": 1.1827528666181024 - }, - "009042": { - "activation_energy_pred": 72.73981453027227, - "activation_energy_ref": 74.18263216898777, - "activation_energy_abs_error": 1.4428176387154963, - "enthalpy_of_reaction_pred": 69.27172430188511, - "enthalpy_of_reaction_ref": 69.81678498722613, - "enthalpy_of_reaction_abs_error": 0.5450606853410136 - }, - "008190": { - "activation_energy_pred": 87.33281756914221, - "activation_energy_ref": 87.91858727144427, - "activation_energy_abs_error": 0.5857697023020592, - "enthalpy_of_reaction_pred": 17.610691938898526, - "enthalpy_of_reaction_ref": 17.819387012219522, - "enthalpy_of_reaction_abs_error": 0.20869507332099602 - }, - "003578": { - "activation_energy_pred": 83.59448654373409, - "activation_energy_ref": 86.40341964256368, - "activation_energy_abs_error": 2.808933098829584, - "enthalpy_of_reaction_pred": 49.27390532265417, - "enthalpy_of_reaction_ref": 50.3821791097871, - "enthalpy_of_reaction_abs_error": 1.10827378713293 - }, - "010953": { - "activation_energy_pred": 137.84532654480427, - "activation_energy_ref": 139.69125748309307, - "activation_energy_abs_error": 1.8459309382888023, - "enthalpy_of_reaction_pred": 58.68729308541515, - "enthalpy_of_reaction_ref": 47.49681974516716, - "enthalpy_of_reaction_abs_error": 11.19047334024799 - }, - "009270": { - "activation_energy_pred": 53.66531827417202, - "activation_energy_ref": 59.5815233856556, - "activation_energy_abs_error": 5.916205111483578, - "enthalpy_of_reaction_pred": -31.26911222146009, - "enthalpy_of_reaction_ref": -32.303473628737265, - "enthalpy_of_reaction_abs_error": 1.0343614072771743 - }, - "002698": { - "activation_energy_pred": 81.45508023403818, - "activation_energy_ref": 99.23745516006602, - "activation_energy_abs_error": 17.782374926027842, - "enthalpy_of_reaction_pred": 23.91631053594756, - "enthalpy_of_reaction_ref": 23.848178666987224, - "enthalpy_of_reaction_abs_error": 0.06813186896033585 - }, - "006238": { - "activation_energy_pred": 52.5730950529105, - "activation_energy_ref": 54.71865182110923, - "activation_energy_abs_error": 2.1455567681987304, - "enthalpy_of_reaction_pred": 11.777994736621622, - "enthalpy_of_reaction_ref": 13.985981725185411, - "enthalpy_of_reaction_abs_error": 2.207986988563789 - }, - "001821": { - "activation_energy_pred": 94.97838011808926, - "activation_energy_ref": 97.5127753658744, - "activation_energy_abs_error": 2.5343952477851417, - "enthalpy_of_reaction_pred": 63.731787963042734, - "enthalpy_of_reaction_ref": 56.06506571784848, - "enthalpy_of_reaction_abs_error": 7.666722245194251 - }, - "000309": { - "activation_energy_pred": 103.1193841281929, - "activation_energy_ref": 105.51853159305756, - "activation_energy_abs_error": 2.3991474648646545, - "enthalpy_of_reaction_pred": 47.314659544295864, - "enthalpy_of_reaction_ref": 48.81292022904381, - "enthalpy_of_reaction_abs_error": 1.4982606847479474 - }, - "011875": { - "activation_energy_pred": 103.63734565582126, - "activation_energy_ref": 102.50024966234923, - "activation_energy_abs_error": 1.1370959934720304, - "enthalpy_of_reaction_pred": 95.73280234308913, - "enthalpy_of_reaction_ref": 44.3260339415574, - "enthalpy_of_reaction_abs_error": 51.406768401531735 - }, - "008164": { - "activation_energy_pred": 99.20089257144718, - "activation_energy_ref": 107.00232450236217, - "activation_energy_abs_error": 7.801431930914987, - "enthalpy_of_reaction_pred": 5.630016604525736, - "enthalpy_of_reaction_ref": 7.103797046234831, - "enthalpy_of_reaction_abs_error": 1.4737804417090956 - }, - "007910": { - "activation_energy_pred": 57.516249631677056, - "activation_energy_ref": 58.582480523356935, - "activation_energy_abs_error": 1.0662308916798793, - "enthalpy_of_reaction_pred": -18.691655126953265, - "enthalpy_of_reaction_ref": -20.258056095888605, - "enthalpy_of_reaction_abs_error": 1.5664009689353406 - }, - "011049": { - "activation_energy_pred": 105.93439243047033, - "activation_energy_ref": 108.76382918661693, - "activation_energy_abs_error": 2.829436756146606, - "enthalpy_of_reaction_pred": 26.506118174031144, - "enthalpy_of_reaction_ref": 27.8064304732834, - "enthalpy_of_reaction_abs_error": 1.3003122992522549 - }, - "008958": { - "activation_energy_pred": 92.3097522475291, - "activation_energy_ref": 92.74443383314065, - "activation_energy_abs_error": 0.4346815856115427, - "enthalpy_of_reaction_pred": 84.54032933330745, - "enthalpy_of_reaction_ref": 81.06547416411922, - "enthalpy_of_reaction_abs_error": 3.4748551691882312 - }, - "009284": { - "activation_energy_pred": 115.43786045885645, - "activation_energy_ref": 115.7248666404339, - "activation_energy_abs_error": 0.2870061815774534, - "enthalpy_of_reaction_pred": 70.19504702501581, - "enthalpy_of_reaction_ref": 59.75157298758859, - "enthalpy_of_reaction_abs_error": 10.443474037427222 - }, - "008356": { - "activation_energy_pred": 81.13979930419009, - "activation_energy_ref": 79.23022889898857, - "activation_energy_abs_error": 1.9095704052015208, - "enthalpy_of_reaction_pred": 56.02992524806177, - "enthalpy_of_reaction_ref": 52.133310309873195, - "enthalpy_of_reaction_abs_error": 3.896614938188577 - }, - "000907": { - "activation_energy_pred": 116.60890391259454, - "activation_energy_ref": 119.48488877591444, - "activation_energy_abs_error": 2.8759848633199, - "enthalpy_of_reaction_pred": 113.38853441481479, - "enthalpy_of_reaction_ref": 109.14470094253193, - "enthalpy_of_reaction_abs_error": 4.243833472282859 - }, - "005449": { - "activation_energy_pred": 95.2598809482879, - "activation_energy_ref": 97.36411800046335, - "activation_energy_abs_error": 2.104237052175449, - "enthalpy_of_reaction_pred": 41.99992386964732, - "enthalpy_of_reaction_ref": 41.52695085131563, - "enthalpy_of_reaction_abs_error": 0.47297301833168603 - }, - "008732": { - "activation_energy_pred": 112.03733042970998, - "activation_energy_ref": 111.05593352337019, - "activation_energy_abs_error": 0.9813969063397963, - "enthalpy_of_reaction_pred": 15.80908662546426, - "enthalpy_of_reaction_ref": 14.15300974357524, - "enthalpy_of_reaction_abs_error": 1.656076881889021 - }, - "002208": { - "activation_energy_pred": 74.38377937875339, - "activation_energy_ref": 77.45208542508772, - "activation_energy_abs_error": 3.068306046334328, - "enthalpy_of_reaction_pred": 29.692707572161453, - "enthalpy_of_reaction_ref": 32.473426719690906, - "enthalpy_of_reaction_abs_error": 2.780719147529453 - }, - "005811": { - "activation_energy_pred": 106.38479375879979, - "activation_energy_ref": 110.75243725959444, - "activation_energy_abs_error": 4.367643500794657, - "enthalpy_of_reaction_pred": 68.96770340524381, - "enthalpy_of_reaction_ref": 69.73370141815394, - "enthalpy_of_reaction_abs_error": 0.7659980129101314 - }, - "008500": { - "activation_energy_pred": 66.72695679665776, - "activation_energy_ref": 64.97604511628742, - "activation_energy_abs_error": 1.7509116803703364, - "enthalpy_of_reaction_pred": -0.40536119550233707, - "enthalpy_of_reaction_ref": -2.2469821401464287, - "enthalpy_of_reaction_abs_error": 1.8416209446440917 - }, - "007548": { - "activation_energy_pred": 105.01106970731053, - "activation_energy_ref": 104.8697330680152, - "activation_energy_abs_error": 0.14133663929533213, - "enthalpy_of_reaction_pred": 5.517416272428818, - "enthalpy_of_reaction_ref": 9.38516739453189, - "enthalpy_of_reaction_abs_error": 3.8677511221030727 - }, - "002806": { - "activation_energy_pred": 67.1323179921601, - "activation_energy_ref": 69.91722954658326, - "activation_energy_abs_error": 2.784911554423161, - "enthalpy_of_reaction_pred": 11.575314138870453, - "enthalpy_of_reaction_ref": 13.66182584228227, - "enthalpy_of_reaction_abs_error": 2.0865117034118157 - }, - "004550": { - "activation_energy_pred": 71.54625101012061, - "activation_energy_ref": 71.36184139325633, - "activation_energy_abs_error": 0.18440961686428636, - "enthalpy_of_reaction_pred": 45.884635326772695, - "enthalpy_of_reaction_ref": 37.050367641524645, - "enthalpy_of_reaction_abs_error": 8.83426768524805 - }, - "005482": { - "activation_energy_pred": 104.08774698417983, - "activation_energy_ref": 106.5234985210991, - "activation_energy_abs_error": 2.4357515369192697, - "enthalpy_of_reaction_pred": 75.4872626332508, - "enthalpy_of_reaction_ref": 70.36988192031276, - "enthalpy_of_reaction_abs_error": 5.117380712938029 - }, - "001022": { - "activation_energy_pred": 56.30016604511184, - "activation_energy_ref": 61.19740251635085, - "activation_energy_abs_error": 4.897236471239012, - "enthalpy_of_reaction_pred": -44.015469814039534, - "enthalpy_of_reaction_ref": -37.531443118612515, - "enthalpy_of_reaction_abs_error": 6.484026695427019 - }, - "003775": { - "activation_energy_pred": 93.88615689679864, - "activation_energy_ref": 97.14329002000159, - "activation_energy_abs_error": 3.257133123202948, - "enthalpy_of_reaction_pred": 82.45722318964545, - "enthalpy_of_reaction_ref": 81.06099343288224, - "enthalpy_of_reaction_abs_error": 1.396229756763205 - }, - "006207": { - "activation_energy_pred": 86.49957511169487, - "activation_energy_ref": 88.34673408343224, - "activation_energy_abs_error": 1.8471589717373718, - "enthalpy_of_reaction_pred": 54.0481594032899, - "enthalpy_of_reaction_ref": 53.92928195471177, - "enthalpy_of_reaction_abs_error": 0.11887744857813232 - }, - "010362": { - "activation_energy_pred": 106.47487402448314, - "activation_energy_ref": 109.69813754648203, - "activation_energy_abs_error": 3.223263521998888, - "enthalpy_of_reaction_pred": 74.47385964446585, - "enthalpy_of_reaction_ref": 76.44502619229024, - "enthalpy_of_reaction_abs_error": 1.9711665478243958 - }, - "006809": { - "activation_energy_pred": 94.9558600516466, - "activation_energy_ref": 95.92552026710473, - "activation_energy_abs_error": 0.9696602154581342, - "enthalpy_of_reaction_pred": -1.2498636862146668, - "enthalpy_of_reaction_ref": -1.0040379003039561, - "enthalpy_of_reaction_abs_error": 0.2458257859107107 - }, - "002495": { - "activation_energy_pred": 71.02828948246315, - "activation_energy_ref": 73.4078703460691, - "activation_energy_abs_error": 2.379580863605952, - "enthalpy_of_reaction_pred": -11.046092578064417, - "enthalpy_of_reaction_ref": -10.311206999671413, - "enthalpy_of_reaction_abs_error": 0.7348855783930048 - }, - "003547": { - "activation_energy_pred": 58.69855311859283, - "activation_energy_ref": 62.44834009712213, - "activation_energy_abs_error": 3.7497869785293005, - "enthalpy_of_reaction_pred": 21.315242864657193, - "enthalpy_of_reaction_ref": 21.514319851325126, - "enthalpy_of_reaction_abs_error": 0.19907698666793294 - }, - "006035": { - "activation_energy_pred": 115.88826178721501, - "activation_energy_ref": 119.20634448426426, - "activation_energy_abs_error": 3.318082697049249, - "enthalpy_of_reaction_pred": 72.82989479592652, - "enthalpy_of_reaction_ref": 74.01255395266344, - "enthalpy_of_reaction_abs_error": 1.1826591567369178 - }, - "009841": { - "activation_energy_pred": 56.00740518164821, - "activation_energy_ref": 59.92311104192049, - "activation_energy_abs_error": 3.9157058602722827, - "enthalpy_of_reaction_pred": 14.142601710511371, - "enthalpy_of_reaction_ref": 13.80248641554499, - "enthalpy_of_reaction_abs_error": 0.34011529496638104 - }, - "011082": { - "activation_energy_pred": 95.7553224095027, - "activation_energy_ref": 95.83817082599853, - "activation_energy_abs_error": 0.08284841649583541, - "enthalpy_of_reaction_pred": 20.921141702361638, - "enthalpy_of_reaction_ref": 21.434275938023347, - "enthalpy_of_reaction_abs_error": 0.5131342356617097 - }, - "010150": { - "activation_energy_pred": 77.80682947431342, - "activation_energy_ref": 77.13205441276659, - "activation_energy_abs_error": 0.6747750615468249, - "enthalpy_of_reaction_pred": -7.566742316441378, - "enthalpy_of_reaction_ref": -7.572877303726273, - "enthalpy_of_reaction_abs_error": 0.006134987284895033 - }, - "008993": { - "activation_energy_pred": 79.69851505343104, - "activation_energy_ref": 69.17204017331824, - "activation_energy_abs_error": 10.5264748801128, - "enthalpy_of_reaction_pred": 30.33452946509351, - "enthalpy_of_reaction_ref": 28.037211381160887, - "enthalpy_of_reaction_abs_error": 2.2973180839326233 - }, - "004762": { - "activation_energy_pred": 56.773087439883966, - "activation_energy_ref": 59.251176431716885, - "activation_energy_abs_error": 2.4780889918329194, - "enthalpy_of_reaction_pred": 35.559184874087805, - "enthalpy_of_reaction_ref": 38.40127444313839, - "enthalpy_of_reaction_abs_error": 2.842089569050586 - }, - "001210": { - "activation_energy_pred": 74.59772000974044, - "activation_energy_ref": 76.23056812302093, - "activation_energy_abs_error": 1.6328481132804882, - "enthalpy_of_reaction_pred": 39.12861540133599, - "enthalpy_of_reaction_ref": 39.46549238238367, - "enthalpy_of_reaction_abs_error": 0.3368769810476806 - }, - "003123": { - "activation_energy_pred": 90.96980829566019, - "activation_energy_ref": 90.78961626556702, - "activation_energy_abs_error": 0.18019203009316698, - "enthalpy_of_reaction_pred": 25.864296281099087, - "enthalpy_of_reaction_ref": 25.499815733463038, - "enthalpy_of_reaction_abs_error": 0.36448054763604887 - }, - "009419": { - "activation_energy_pred": 74.90174090638175, - "activation_energy_ref": 75.13272552911076, - "activation_energy_abs_error": 0.23098462272901088, - "enthalpy_of_reaction_pred": -0.2252006641938351, - "enthalpy_of_reaction_ref": -1.232370893820189, - "enthalpy_of_reaction_abs_error": 1.0071702296263538 - }, - "010534": { - "activation_energy_pred": 69.78968582951347, - "activation_energy_ref": 72.68516382068628, - "activation_energy_abs_error": 2.895477991172811, - "enthalpy_of_reaction_pred": 65.33071267872583, - "enthalpy_of_reaction_ref": 64.02322472559172, - "enthalpy_of_reaction_abs_error": 1.307487953134114 - }, - "007583": { - "activation_energy_pred": 128.38689864921616, - "activation_energy_ref": 133.040379564889, - "activation_energy_abs_error": 4.653480915672844, - "enthalpy_of_reaction_pred": 2.8375283686618786, - "enthalpy_of_reaction_ref": 2.942543987213867, - "enthalpy_of_reaction_abs_error": 0.10501561855198815 - }, - "006451": { - "activation_energy_pred": 83.57196647732053, - "activation_energy_ref": 85.99468157245428, - "activation_energy_abs_error": 2.4227150951337535, - "enthalpy_of_reaction_pred": 9.323307497077622, - "enthalpy_of_reaction_ref": 10.13053548251628, - "enthalpy_of_reaction_abs_error": 0.8072279854386579 - }, - "004306": { - "activation_energy_pred": 89.58482421096414, - "activation_energy_ref": 90.0919490615779, - "activation_energy_abs_error": 0.5071248506137636, - "enthalpy_of_reaction_pred": 107.26307634913246, - "enthalpy_of_reaction_ref": 53.70026453665923, - "enthalpy_of_reaction_abs_error": 53.56281181247323 - }, - "001674": { - "activation_energy_pred": 108.41159973642789, - "activation_energy_ref": 111.61987036847859, - "activation_energy_abs_error": 3.2082706320506986, - "enthalpy_of_reaction_pred": 53.282477145054145, - "enthalpy_of_reaction_ref": 52.947750245570205, - "enthalpy_of_reaction_abs_error": 0.33472689948393963 - }, - "004134": { - "activation_energy_pred": 83.32424574671313, - "activation_energy_ref": 84.2643053731299, - "activation_energy_abs_error": 0.9400596264167689, - "enthalpy_of_reaction_pred": 26.82139910387923, - "enthalpy_of_reaction_ref": 26.556107412587153, - "enthalpy_of_reaction_abs_error": 0.2652916912920773 - }, - "001446": { - "activation_energy_pred": 78.14463047060417, - "activation_energy_ref": 82.28976179493475, - "activation_energy_abs_error": 4.145131324330578, - "enthalpy_of_reaction_pred": 41.34684194350848, - "enthalpy_of_reaction_ref": 44.04805541233509, - "enthalpy_of_reaction_abs_error": 2.7012134688266087 - }, - "000594": { - "activation_energy_pred": 68.25832131307106, - "activation_energy_ref": 74.11045471412945, - "activation_energy_abs_error": 5.852133401058381, - "enthalpy_of_reaction_pred": 13.129198721697321, - "enthalpy_of_reaction_ref": 13.663686219486408, - "enthalpy_of_reaction_abs_error": 0.5344874977890868 - }, - "004908": { - "activation_energy_pred": 47.14575904616504, - "activation_energy_ref": 48.504731324035674, - "activation_energy_abs_error": 1.3589722778706346, - "enthalpy_of_reaction_pred": 13.185498887760332, - "enthalpy_of_reaction_ref": 14.071195186843397, - "enthalpy_of_reaction_abs_error": 0.8856962990830652 - }, - "003311": { - "activation_energy_pred": 80.50923744449392, - "activation_energy_ref": 83.05994185758755, - "activation_energy_abs_error": 2.5507044130936265, - "enthalpy_of_reaction_pred": 49.36398558833753, - "enthalpy_of_reaction_ref": 48.662703628098825, - "enthalpy_of_reaction_abs_error": 0.7012819602387026 - }, - "010706": { - "activation_energy_pred": 54.813841661496554, - "activation_energy_ref": 60.58343973927549, - "activation_energy_abs_error": 5.769598077778937, - "enthalpy_of_reaction_pred": 18.73669525978039, - "enthalpy_of_reaction_ref": 19.829979502246715, - "enthalpy_of_reaction_abs_error": 1.093284242466325 - }, - "006663": { - "activation_energy_pred": 79.78859531908529, - "activation_energy_ref": 81.76406468549976, - "activation_energy_abs_error": 1.9754693664144725, - "enthalpy_of_reaction_pred": 18.17369359935401, - "enthalpy_of_reaction_ref": 18.782480736612342, - "enthalpy_of_reaction_abs_error": 0.6087871372583322 - }, - "002005": { - "activation_energy_pred": 95.76658244270948, - "activation_energy_ref": 100.29927764466265, - "activation_energy_abs_error": 4.5326952019531745, - "enthalpy_of_reaction_pred": 87.13013697139104, - "enthalpy_of_reaction_ref": 91.60944788804045, - "enthalpy_of_reaction_abs_error": 4.4793109166494105 - }, - "007577": { - "activation_energy_pred": 107.53331714612432, - "activation_energy_ref": 109.51721013101633, - "activation_energy_abs_error": 1.9838929848920088, - "enthalpy_of_reaction_pred": 74.49637971087941, - "enthalpy_of_reaction_ref": 74.78473495467915, - "enthalpy_of_reaction_abs_error": 0.2883552437997423 - }, - "002839": { - "activation_energy_pred": 99.62877383339219, - "activation_energy_ref": 100.57357739971485, - "activation_energy_abs_error": 0.9448035663226619, - "enthalpy_of_reaction_pred": 82.23202252548072, - "enthalpy_of_reaction_ref": 80.31239272994571, - "enthalpy_of_reaction_abs_error": 1.919629795535002 - }, - "011412": { - "activation_energy_pred": 105.32635063715861, - "activation_energy_ref": 108.44796446055989, - "activation_energy_abs_error": 3.121613823401276, - "enthalpy_of_reaction_pred": 92.26471211470198, - "enthalpy_of_reaction_ref": 84.74908045763732, - "enthalpy_of_reaction_abs_error": 7.5156316570646595 - }, - "005220": { - "activation_energy_pred": 89.02182255047956, - "activation_energy_ref": 94.83472767908825, - "activation_energy_abs_error": 5.812905128608691, - "enthalpy_of_reaction_pred": -26.539898273651488, - "enthalpy_of_reaction_ref": -26.00412066921126, - "enthalpy_of_reaction_abs_error": 0.5357776044402272 - }, - "001680": { - "activation_energy_pred": 82.6711638206034, - "activation_energy_ref": 82.42878550980822, - "activation_energy_abs_error": 0.2423783107951749, - "enthalpy_of_reaction_pred": -0.20268059778027236, - "enthalpy_of_reaction_ref": -1.4696474030206446, - "enthalpy_of_reaction_abs_error": 1.2669668052403722 - }, - "000752": { - "activation_energy_pred": 66.98593756044284, - "activation_energy_ref": 69.1761427046149, - "activation_energy_abs_error": 2.1902051441720687, - "enthalpy_of_reaction_pred": 64.57629045372596, - "enthalpy_of_reaction_ref": 64.50171812681947, - "enthalpy_of_reaction_abs_error": 0.07457232690649107 - }, - "005012": { - "activation_energy_pred": 72.58217406531912, - "activation_energy_ref": 73.74401699341252, - "activation_energy_abs_error": 1.1618429280933924, - "enthalpy_of_reaction_pred": 34.86106281512184, - "enthalpy_of_reaction_ref": 38.88033210084541, - "enthalpy_of_reaction_abs_error": 4.019269285723567 - }, - "000560": { - "activation_energy_pred": 94.3365582251572, - "activation_energy_ref": 99.21119583479594, - "activation_energy_abs_error": 4.874637609638739, - "enthalpy_of_reaction_pred": 43.114667157351505, - "enthalpy_of_reaction_ref": 40.51261508159223, - "enthalpy_of_reaction_abs_error": 2.602052075759275 - }, - "002237": { - "activation_energy_pred": 83.4706261784304, - "activation_energy_ref": 84.51109944362543, - "activation_energy_abs_error": 1.0404732651950326, - "enthalpy_of_reaction_pred": 0.2139406309579499, - "enthalpy_of_reaction_ref": 0.38381094741635025, - "enthalpy_of_reaction_abs_error": 0.16987031645840034 - }, - "007745": { - "activation_energy_pred": 99.96657482965384, - "activation_energy_ref": 101.74777961074142, - "activation_energy_abs_error": 1.781204781087581, - "enthalpy_of_reaction_pred": 95.64272207737667, - "enthalpy_of_reaction_ref": 95.19393649100675, - "enthalpy_of_reaction_abs_error": 0.4487855863699224 - }, - "011620": { - "activation_energy_pred": 140.97561577690067, - "activation_energy_ref": 134.92395385095733, - "activation_energy_abs_error": 6.0516619259433355, - "enthalpy_of_reaction_pred": 56.570406842103694, - "enthalpy_of_reaction_ref": 57.67075629133615, - "enthalpy_of_reaction_abs_error": 1.1003494492324535 - }, - "006697": { - "activation_energy_pred": 95.57516187813599, - "activation_energy_ref": 97.54491960030282, - "activation_energy_abs_error": 1.9697577221668325, - "enthalpy_of_reaction_pred": 36.00958620244637, - "enthalpy_of_reaction_ref": 35.14318004931556, - "enthalpy_of_reaction_abs_error": 0.8664061531308107 - }, - "000938": { - "activation_energy_pred": 79.0454331272922, - "activation_energy_ref": 78.96053117272095, - "activation_energy_abs_error": 0.08490195457125083, - "enthalpy_of_reaction_pred": -12.543676994857378, - "enthalpy_of_reaction_ref": -15.0125178474118, - "enthalpy_of_reaction_abs_error": 2.468840852554422 - }, - "005476": { - "activation_energy_pred": 100.37193602518528, - "activation_energy_ref": 111.33942578989081, - "activation_energy_abs_error": 10.967489764705533, - "enthalpy_of_reaction_pred": 49.206345123413485, - "enthalpy_of_reaction_ref": 45.09920069819782, - "enthalpy_of_reaction_abs_error": 4.107144425215665 - }, - "000104": { - "activation_energy_pred": 62.07656308129663, - "activation_energy_ref": 64.63110618304927, - "activation_energy_abs_error": 2.5545431017526425, - "enthalpy_of_reaction_pred": 23.905050502740778, - "enthalpy_of_reaction_ref": 21.91318763702293, - "enthalpy_of_reaction_abs_error": 1.9918628657178488 - }, - "002653": { - "activation_energy_pred": 64.46369012162904, - "activation_energy_ref": 67.47132866745233, - "activation_energy_abs_error": 3.0076385458232835, - "enthalpy_of_reaction_pred": 16.450908518396318, - "enthalpy_of_reaction_ref": 17.615989047975745, - "enthalpy_of_reaction_abs_error": 1.165080529579427 - }, - "008369": { - "activation_energy_pred": 78.07707027133438, - "activation_energy_ref": 79.13553201247123, - "activation_energy_abs_error": 1.0584617411368527, - "enthalpy_of_reaction_pred": -8.490065039601177, - "enthalpy_of_reaction_ref": -8.52189561459818, - "enthalpy_of_reaction_abs_error": 0.03183057499700226 - }, - "003781": { - "activation_energy_pred": 76.12908452615375, - "activation_energy_ref": 80.18859948523459, - "activation_energy_abs_error": 4.059514959080843, - "enthalpy_of_reaction_pred": 54.836361727910116, - "enthalpy_of_reaction_ref": 54.89366960362531, - "enthalpy_of_reaction_abs_error": 0.05730787571519613 - }, - "011244": { - "activation_energy_pred": 103.3671048588003, - "activation_energy_ref": 104.94998085920815, - "activation_energy_abs_error": 1.5828760004078504, - "enthalpy_of_reaction_pred": 20.223019643395673, - "enthalpy_of_reaction_ref": 19.321358054556185, - "enthalpy_of_reaction_abs_error": 0.9016615888394881 - }, - "007321": { - "activation_energy_pred": 116.8791447096155, - "activation_energy_ref": 118.4528336453659, - "activation_energy_abs_error": 1.573688935750397, - "enthalpy_of_reaction_pred": 98.00732905129553, - "enthalpy_of_reaction_ref": 89.18901178165106, - "enthalpy_of_reaction_abs_error": 8.818317269644467 - }, - "010396": { - "activation_energy_pred": 83.63952667659032, - "activation_energy_ref": 86.66301948679029, - "activation_energy_abs_error": 3.0234928101999685, - "enthalpy_of_reaction_pred": 66.59183639811818, - "enthalpy_of_reaction_ref": 66.24722928946721, - "enthalpy_of_reaction_abs_error": 0.3446071086509619 - }, - "009089": { - "activation_energy_pred": 77.58162881011958, - "activation_energy_ref": 81.37806868742337, - "activation_energy_abs_error": 3.796439877303783, - "enthalpy_of_reaction_pred": 70.60040822054725, - "enthalpy_of_reaction_ref": 74.14943484822288, - "enthalpy_of_reaction_abs_error": 3.54902662767563 - }, - "002461": { - "activation_energy_pred": 118.69201005625655, - "activation_energy_ref": 118.61824789774255, - "activation_energy_abs_error": 0.07376215851400048, - "enthalpy_of_reaction_pred": 43.666408784571104, - "enthalpy_of_reaction_ref": 39.77383408587775, - "enthalpy_of_reaction_abs_error": 3.892574698693352 - }, - "010998": { - "activation_energy_pred": 80.1489163817896, - "activation_energy_ref": 81.41869691232569, - "activation_energy_abs_error": 1.2697805305360816, - "enthalpy_of_reaction_pred": 55.28676305626868, - "enthalpy_of_reaction_ref": 51.817060857691104, - "enthalpy_of_reaction_abs_error": 3.469702198577579 - }, - "011076": { - "activation_energy_pred": 46.32377662192448, - "activation_energy_ref": 45.076329986710334, - "activation_energy_abs_error": 1.2474466352141462, - "enthalpy_of_reaction_pred": 12.723837526194984, - "enthalpy_of_reaction_ref": 12.629996489617042, - "enthalpy_of_reaction_abs_error": 0.09384103657794185 - }, - "008967": { - "activation_energy_pred": 117.14938550663646, - "activation_energy_ref": 120.02164191161864, - "activation_energy_abs_error": 2.8722564049821813, - "enthalpy_of_reaction_pred": 103.45718512445455, - "enthalpy_of_reaction_ref": 103.04829351286753, - "enthalpy_of_reaction_abs_error": 0.40889161158702336 - }, - "007113": { - "activation_energy_pred": 85.26097145868698, - "activation_energy_ref": 85.02476518877666, - "activation_energy_abs_error": 0.23620626991032623, - "enthalpy_of_reaction_pred": 68.37092164516798, - "enthalpy_of_reaction_ref": 69.74766871173051, - "enthalpy_of_reaction_abs_error": 1.3767470665625297 - }, - "004796": { - "activation_energy_pred": 111.80086973233847, - "activation_energy_ref": 113.9292534290289, - "activation_energy_abs_error": 2.1283836966904346, - "enthalpy_of_reaction_pred": 44.296970644267276, - "enthalpy_of_reaction_ref": 43.45535045923316, - "enthalpy_of_reaction_abs_error": 0.8416201850341167 - }, - "005644": { - "activation_energy_pred": 71.1183697481465, - "activation_energy_ref": 89.58767794861342, - "activation_energy_abs_error": 18.469308200466912, - "enthalpy_of_reaction_pred": -3.5018703280074988, - "enthalpy_of_reaction_ref": -2.18038889192394, - "enthalpy_of_reaction_abs_error": 1.321481436083559 - }, - "000336": { - "activation_energy_pred": 86.01539368368685, - "activation_energy_ref": 88.30934330524178, - "activation_energy_abs_error": 2.2939496215549298, - "enthalpy_of_reaction_pred": 47.1682791125786, - "enthalpy_of_reaction_ref": 48.42682326465729, - "enthalpy_of_reaction_abs_error": 1.2585441520786844 - }, - "010965": { - "activation_energy_pred": 72.24437306905747, - "activation_energy_ref": 74.41399051100598, - "activation_energy_abs_error": 2.1696174419485033, - "enthalpy_of_reaction_pred": 38.46427344199037, - "enthalpy_of_reaction_ref": 36.819922325666994, - "enthalpy_of_reaction_abs_error": 1.644351116323378 - }, - "006800": { - "activation_energy_pred": 88.39126069078338, - "activation_energy_ref": 88.598244828725, - "activation_energy_abs_error": 0.20698413794161752, - "enthalpy_of_reaction_pred": 42.1350442681578, - "enthalpy_of_reaction_ref": 45.87259266793262, - "enthalpy_of_reaction_abs_error": 3.7375483997748233 - }, - "009074": { - "activation_energy_pred": 106.76763488791767, - "activation_energy_ref": 109.57797632645816, - "activation_energy_abs_error": 2.8103414385404903, - "enthalpy_of_reaction_pred": 82.51352335567935, - "enthalpy_of_reaction_ref": 80.40062783792382, - "enthalpy_of_reaction_abs_error": 2.1128955177555326 - }, - "010159": { - "activation_energy_pred": 58.93501381599344, - "activation_energy_ref": 61.07393099574256, - "activation_energy_abs_error": 2.1389171797491144, - "enthalpy_of_reaction_pred": 22.56510655087186, - "enthalpy_of_reaction_ref": 22.978102676512208, - "enthalpy_of_reaction_abs_error": 0.4129961256403476 - }, - "009848": { - "activation_energy_pred": 81.00467890567961, - "activation_energy_ref": 83.05912377350614, - "activation_energy_abs_error": 2.0544448678265326, - "enthalpy_of_reaction_pred": 72.87493492878275, - "enthalpy_of_reaction_ref": 75.36383594217477, - "enthalpy_of_reaction_abs_error": 2.4889010133920237 - }, - "001219": { - "activation_energy_pred": 73.37037638996844, - "activation_energy_ref": 75.3363903730351, - "activation_energy_abs_error": 1.9660139830666594, - "enthalpy_of_reaction_pred": 9.897569190710783, - "enthalpy_of_reaction_ref": 11.281937451363774, - "enthalpy_of_reaction_abs_error": 1.384368260652991 - }, - "001817": { - "activation_energy_pred": 61.93018264960847, - "activation_energy_ref": 55.7793525698944, - "activation_energy_abs_error": 6.150830079714069, - "enthalpy_of_reaction_pred": -30.661070428148378, - "enthalpy_of_reaction_ref": -32.53945671545807, - "enthalpy_of_reaction_abs_error": 1.878386287309695 - }, - "004559": { - "activation_energy_pred": 83.17786531502497, - "activation_energy_ref": 85.71377401740756, - "activation_energy_abs_error": 2.535908702382585, - "enthalpy_of_reaction_pred": 18.590314828092232, - "enthalpy_of_reaction_ref": 19.534284059453057, - "enthalpy_of_reaction_abs_error": 0.9439692313608248 - }, - "008394": { - "activation_energy_pred": 81.41004010121105, - "activation_energy_ref": 84.70037499384489, - "activation_energy_abs_error": 3.2903348926338367, - "enthalpy_of_reaction_pred": 51.52591196447611, - "enthalpy_of_reaction_ref": 52.48454222158762, - "enthalpy_of_reaction_abs_error": 0.9586302571115084 - }, - "009246": { - "activation_energy_pred": 104.69578877743334, - "activation_energy_ref": 106.79949989359011, - "activation_energy_abs_error": 2.1037111161567736, - "enthalpy_of_reaction_pred": 68.37092164513888, - "enthalpy_of_reaction_ref": 69.74564053851645, - "enthalpy_of_reaction_abs_error": 1.374718893377576 - }, - "004901": { - "activation_energy_pred": 77.0186271496932, - "activation_energy_ref": 80.86152430533548, - "activation_energy_abs_error": 3.8428971556422766, - "enthalpy_of_reaction_pred": 48.50822306444752, - "enthalpy_of_reaction_ref": 49.65796800501994, - "enthalpy_of_reaction_abs_error": 1.1497449405724183 - }, - "009622": { - "activation_energy_pred": 65.46583307723631, - "activation_energy_ref": 67.84188692906173, - "activation_energy_abs_error": 2.376053851825418, - "enthalpy_of_reaction_pred": 27.868582192313625, - "enthalpy_of_reaction_ref": 30.318634377530543, - "enthalpy_of_reaction_abs_error": 2.4500521852169186 - }, - "003318": { - "activation_energy_pred": 98.37891014717752, - "activation_energy_ref": 103.23239474566071, - "activation_energy_abs_error": 4.853484598483192, - "enthalpy_of_reaction_pred": 23.409609041525982, - "enthalpy_of_reaction_ref": 23.45426425259211, - "enthalpy_of_reaction_abs_error": 0.044655211066128686 - }, - "009410": { - "activation_energy_pred": 54.74628146222676, - "activation_energy_ref": 55.76306506007677, - "activation_energy_abs_error": 1.016783597850008, - "enthalpy_of_reaction_pred": 23.623549672513036, - "enthalpy_of_reaction_ref": 21.946386024501408, - "enthalpy_of_reaction_abs_error": 1.6771636480116285 - }, - "006458": { - "activation_energy_pred": 50.71518957341323, - "activation_energy_ref": 53.055115167371696, - "activation_energy_abs_error": 2.339925593958469, - "enthalpy_of_reaction_pred": 13.579600050084991, - "enthalpy_of_reaction_ref": 15.71652634817292, - "enthalpy_of_reaction_abs_error": 2.1369262980879284 - }, - "003916": { - "activation_energy_pred": 59.79077633988345, - "activation_energy_ref": 69.1894403201295, - "activation_energy_abs_error": 9.398663980246056, - "enthalpy_of_reaction_pred": 20.53830057324376, - "enthalpy_of_reaction_ref": 20.226804995676503, - "enthalpy_of_reaction_abs_error": 0.311495577567257 - }, - "000569": { - "activation_energy_pred": 84.23630843666615, - "activation_energy_ref": 86.13384340223274, - "activation_energy_abs_error": 1.8975349655665923, - "enthalpy_of_reaction_pred": 78.89905269560404, - "enthalpy_of_reaction_ref": 81.64127777767135, - "enthalpy_of_reaction_abs_error": 2.742225082067307 - }, - "005827": { - "activation_energy_pred": 121.82229928838206, - "activation_energy_ref": 141.23428835134837, - "activation_energy_abs_error": 19.411989062966313, - "enthalpy_of_reaction_pred": 80.49797741125803, - "enthalpy_of_reaction_ref": 78.61020406681928, - "enthalpy_of_reaction_abs_error": 1.8877733444387559 - }, - "008704": { - "activation_energy_pred": 92.27597214790876, - "activation_energy_ref": 103.48313133255579, - "activation_energy_abs_error": 11.207159184647026, - "enthalpy_of_reaction_pred": 39.6127968293149, - "enthalpy_of_reaction_ref": 35.18734623526689, - "enthalpy_of_reaction_abs_error": 4.425450594048016 - }, - "011629": { - "activation_energy_pred": 67.28995845708414, - "activation_energy_ref": 68.27794901965535, - "activation_energy_abs_error": 0.9879905625712126, - "enthalpy_of_reaction_pred": 65.69103374140104, - "enthalpy_of_reaction_ref": 63.604402704077074, - "enthalpy_of_reaction_abs_error": 2.0866310373239685 - }, - "008536": { - "activation_energy_pred": 83.81968720792793, - "activation_energy_ref": 88.18610026082024, - "activation_energy_abs_error": 4.366413052892312, - "enthalpy_of_reaction_pred": 3.355489896290237, - "enthalpy_of_reaction_ref": 5.416569902707124, - "enthalpy_of_reaction_abs_error": 2.061080006416887 - }, - "002830": { - "activation_energy_pred": 96.54352473412291, - "activation_energy_ref": 100.33689991106803, - "activation_energy_abs_error": 3.793375176945119, - "enthalpy_of_reaction_pred": 59.937156771615264, - "enthalpy_of_reaction_ref": 58.948917679314036, - "enthalpy_of_reaction_abs_error": 0.9882390923012281 - }, - "005229": { - "activation_energy_pred": 81.16231937060365, - "activation_energy_ref": 81.75277585326694, - "activation_energy_abs_error": 0.590456482663285, - "enthalpy_of_reaction_pred": 33.802619693480665, - "enthalpy_of_reaction_ref": 32.09616195084527, - "enthalpy_of_reaction_abs_error": 1.7064577426353935 - }, - "001689": { - "activation_energy_pred": 17.02517021202948, - "activation_energy_ref": 17.773648977774428, - "activation_energy_abs_error": 0.7484787657449488, - "enthalpy_of_reaction_pred": 0.2702407970209606, - "enthalpy_of_reaction_ref": -1.7977943715814035, - "enthalpy_of_reaction_abs_error": 2.068035168602364 - }, - "008152": { - "activation_energy_pred": 59.79077633988345, - "activation_energy_ref": 57.75017865651171, - "activation_energy_abs_error": 2.040597683371743, - "enthalpy_of_reaction_pred": 34.56830195168732, - "enthalpy_of_reaction_ref": 38.02301413053647, - "enthalpy_of_reaction_abs_error": 3.4547121788491495 - }, - "010991": { - "activation_energy_pred": 60.894259594380856, - "activation_energy_ref": 60.817361582943704, - "activation_energy_abs_error": 0.07689801143715158, - "enthalpy_of_reaction_pred": 17.115250477712834, - "enthalpy_of_reaction_ref": 13.112963154679164, - "enthalpy_of_reaction_abs_error": 4.00228732303367 - }, - "007926": { - "activation_energy_pred": 90.44058673482505, - "activation_energy_ref": 93.95839811771293, - "activation_energy_abs_error": 3.517811382887885, - "enthalpy_of_reaction_pred": 25.785476048651617, - "enthalpy_of_reaction_ref": 29.25540953472955, - "enthalpy_of_reaction_abs_error": 3.4699334860779345 - }, - "011843": { - "activation_energy_pred": 94.26899802588741, - "activation_energy_ref": 96.93328852282139, - "activation_energy_abs_error": 2.6642904969339725, - "enthalpy_of_reaction_pred": 49.90446718237945, - "enthalpy_of_reaction_ref": 39.10823154801619, - "enthalpy_of_reaction_abs_error": 10.796235634363256 - }, - "002468": { - "activation_energy_pred": 57.459949465614045, - "activation_energy_ref": 58.70058721464011, - "activation_energy_abs_error": 1.2406377490260638, - "enthalpy_of_reaction_pred": 12.138315799325937, - "enthalpy_of_reaction_ref": 11.728612170089036, - "enthalpy_of_reaction_abs_error": 0.4097036292369012 - }, - "009080": { - "activation_energy_pred": 109.04216159612406, - "activation_energy_ref": 113.09112306623138, - "activation_energy_abs_error": 4.048961470107315, - "enthalpy_of_reaction_pred": 50.557549108489184, - "enthalpy_of_reaction_ref": 55.36886676045833, - "enthalpy_of_reaction_abs_error": 4.811317651969148 - }, - "000931": { - "activation_energy_pred": 62.943585638393415, - "activation_energy_ref": 63.34397824978805, - "activation_energy_abs_error": 0.40039261139463633, - "enthalpy_of_reaction_pred": 16.01176722321543, - "enthalpy_of_reaction_ref": 15.072206860146252, - "enthalpy_of_reaction_abs_error": 0.9395603630691767 - }, - "003788": { - "activation_energy_pred": 68.31462147910497, - "activation_energy_ref": 73.45810574069037, - "activation_energy_abs_error": 5.1434842615853995, - "enthalpy_of_reaction_pred": 50.99669040364097, - "enthalpy_of_reaction_ref": 52.16268729028525, - "enthalpy_of_reaction_abs_error": 1.1659968866442796 - }, - "008360": { - "activation_energy_pred": 85.77893298631534, - "activation_energy_ref": 83.91109781057457, - "activation_energy_abs_error": 1.8678351757407654, - "enthalpy_of_reaction_pred": 21.574223628471373, - "enthalpy_of_reaction_ref": 19.729989636311075, - "enthalpy_of_reaction_abs_error": 1.844233992160298 - }, - "007328": { - "activation_energy_pred": 67.19987819142989, - "activation_energy_ref": 67.55869699656614, - "activation_energy_abs_error": 0.3588188051362522, - "enthalpy_of_reaction_pred": -9.548508161242353, - "enthalpy_of_reaction_ref": -9.856088137225015, - "enthalpy_of_reaction_abs_error": 0.3075799759826623 - }, - "004330": { - "activation_energy_pred": 112.49899179130443, - "activation_energy_ref": 117.16030724829761, - "activation_energy_abs_error": 4.661315456993179, - "enthalpy_of_reaction_pred": 82.50226332247257, - "enthalpy_of_reaction_ref": 83.12215578008909, - "enthalpy_of_reaction_abs_error": 0.6198924576165155 - }, - "000790": { - "activation_energy_pred": 71.99665233847918, - "activation_energy_ref": 85.6506077865779, - "activation_energy_abs_error": 13.653955448098714, - "enthalpy_of_reaction_pred": 40.64871988457162, - "enthalpy_of_reaction_ref": 42.25557209251565, - "enthalpy_of_reaction_abs_error": 1.60685220794403 - }, - "001642": { - "activation_energy_pred": 57.56128976450418, - "activation_energy_ref": 64.80554295456386, - "activation_energy_abs_error": 7.2442531900596805, - "enthalpy_of_reaction_pred": -23.060548012086656, - "enthalpy_of_reaction_ref": -22.723446100804722, - "enthalpy_of_reaction_abs_error": 0.337101911281934 - }, - "003115": { - "activation_energy_pred": 90.38428656879114, - "activation_energy_ref": 97.64187445404241, - "activation_energy_abs_error": 7.257587885251269, - "enthalpy_of_reaction_pred": 23.274488643044606, - "enthalpy_of_reaction_ref": 23.376757673744578, - "enthalpy_of_reaction_abs_error": 0.10226903069997206 - }, - "006467": { - "activation_energy_pred": 100.68721695506247, - "activation_energy_ref": 101.39917363776476, - "activation_energy_abs_error": 0.7119566827022936, - "enthalpy_of_reaction_pred": 31.032651524059474, - "enthalpy_of_reaction_ref": 31.609939892223338, - "enthalpy_of_reaction_abs_error": 0.5772883681638632 - }, - "010502": { - "activation_energy_pred": 51.41331163237919, - "activation_energy_ref": 56.1145770920557, - "activation_energy_abs_error": 4.701265459676506, - "enthalpy_of_reaction_pred": 50.73770963982679, - "enthalpy_of_reaction_ref": 55.690589663776336, - "enthalpy_of_reaction_abs_error": 4.952880023949547 - }, - "003929": { - "activation_energy_pred": 89.51726401169435, - "activation_energy_ref": 90.13257904350758, - "activation_energy_abs_error": 0.6153150318132248, - "enthalpy_of_reaction_pred": 19.5924577836995, - "enthalpy_of_reaction_ref": 18.803543154121144, - "enthalpy_of_reaction_abs_error": 0.7889146295783576 - }, - "003327": { - "activation_energy_pred": 64.1258891253674, - "activation_energy_ref": 65.68563562736381, - "activation_energy_abs_error": 1.5597465019964147, - "enthalpy_of_reaction_pred": 7.578002349677263, - "enthalpy_of_reaction_ref": 7.947086603497155, - "enthalpy_of_reaction_abs_error": 0.3690842538198922 - }, - "006655": { - "activation_energy_pred": 89.15694294899004, - "activation_energy_ref": 92.4479730797757, - "activation_energy_abs_error": 3.291030130785657, - "enthalpy_of_reaction_pred": 72.33445333471172, - "enthalpy_of_reaction_ref": 76.81617945831385, - "enthalpy_of_reaction_abs_error": 4.4817261236021295 - }, - "007787": { - "activation_energy_pred": 94.08883749457891, - "activation_energy_ref": 95.84755090004182, - "activation_energy_abs_error": 1.7587134054629132, - "enthalpy_of_reaction_pred": 49.58918625253136, - "enthalpy_of_reaction_ref": 49.104816102131736, - "enthalpy_of_reaction_abs_error": 0.48437015039962716 - }, - "010730": { - "activation_energy_pred": 87.87329916318413, - "activation_energy_ref": 88.19178976348485, - "activation_energy_abs_error": 0.31849060030071996, - "enthalpy_of_reaction_pred": 24.749552993424004, - "enthalpy_of_reaction_ref": 24.794141320628114, - "enthalpy_of_reaction_abs_error": 0.0445883272041101 - }, - "004102": { - "activation_energy_pred": 78.09959033774794, - "activation_energy_ref": 85.37649584503379, - "activation_energy_abs_error": 7.276905507285846, - "enthalpy_of_reaction_pred": 19.524897584458813, - "enthalpy_of_reaction_ref": 25.280185354786227, - "enthalpy_of_reaction_abs_error": 5.7552877703274135 - }, - "001470": { - "activation_energy_pred": 76.82720658511971, - "activation_energy_ref": 78.85927091387566, - "activation_energy_abs_error": 2.0320643287559506, - "enthalpy_of_reaction_pred": 45.310373633081326, - "enthalpy_of_reaction_ref": 39.77368680937798, - "enthalpy_of_reaction_abs_error": 5.536686823703349 - }, - "003743": { - "activation_energy_pred": 117.59978683496593, - "activation_energy_ref": 119.7277386985661, - "activation_energy_abs_error": 2.127951863600174, - "enthalpy_of_reaction_pred": 30.9538312915829, - "enthalpy_of_reaction_ref": 32.4132492535864, - "enthalpy_of_reaction_abs_error": 1.4594179620034993 - }, - "002691": { - "activation_energy_pred": 101.11509821700747, - "activation_energy_ref": 101.10978416292346, - "activation_energy_abs_error": 0.005314054084010422, - "enthalpy_of_reaction_pred": 73.59557705416228, - "enthalpy_of_reaction_ref": 77.02987836659304, - "enthalpy_of_reaction_abs_error": 3.4343013124307618 - }, - "009279": { - "activation_energy_pred": 112.01481036329642, - "activation_energy_ref": 112.77093034470454, - "activation_energy_abs_error": 0.7561199814081192, - "enthalpy_of_reaction_pred": 71.38861054516747, - "enthalpy_of_reaction_ref": 68.79389977778192, - "enthalpy_of_reaction_abs_error": 2.59471076738555 - }, - "010354": { - "activation_energy_pred": 89.6073442773777, - "activation_energy_ref": 90.91180980048375, - "activation_energy_abs_error": 1.304465523106046, - "enthalpy_of_reaction_pred": 22.15974535534042, - "enthalpy_of_reaction_ref": 20.41750022332417, - "enthalpy_of_reaction_abs_error": 1.7422451320162509 - }, - "011286": { - "activation_energy_pred": 93.70599636546103, - "activation_energy_ref": 94.78729750274215, - "activation_energy_abs_error": 1.081301137281116, - "enthalpy_of_reaction_pred": -4.278812619420933, - "enthalpy_of_reaction_ref": -4.865868926164694, - "enthalpy_of_reaction_abs_error": 0.5870563067437615 - }, - "006231": { - "activation_energy_pred": 74.22613891385845, - "activation_energy_ref": 73.41030345120816, - "activation_energy_abs_error": 0.8158354626502842, - "enthalpy_of_reaction_pred": 30.379569597920636, - "enthalpy_of_reaction_ref": 31.55177886498859, - "enthalpy_of_reaction_abs_error": 1.1722092670679558 - }, - "001828": { - "activation_energy_pred": 111.06896757375216, - "activation_energy_ref": 116.01784923439845, - "activation_energy_abs_error": 4.948881660646293, - "enthalpy_of_reaction_pred": 24.344191797892563, - "enthalpy_of_reaction_ref": 27.201227916404605, - "enthalpy_of_reaction_abs_error": 2.857036118512042 - }, - "004566": { - "activation_energy_pred": 107.6684375446348, - "activation_energy_ref": 112.90055227366975, - "activation_energy_abs_error": 5.232114729034947, - "enthalpy_of_reaction_pred": 53.80043867271161, - "enthalpy_of_reaction_ref": 55.876456143392716, - "enthalpy_of_reaction_abs_error": 2.0760174706811085 - }, - "001014": { - "activation_energy_pred": 143.74558394632186, - "activation_energy_ref": 147.80680477185524, - "activation_energy_abs_error": 4.061220825533383, - "enthalpy_of_reaction_pred": 86.98375653964467, - "enthalpy_of_reaction_ref": 89.81610080142855, - "enthalpy_of_reaction_abs_error": 2.8323442617838737 - }, - "005686": { - "activation_energy_pred": 86.40949484598241, - "activation_energy_ref": 88.69690594344866, - "activation_energy_abs_error": 2.287411097466247, - "enthalpy_of_reaction_pred": 19.975298912788276, - "enthalpy_of_reaction_ref": 21.230629542842507, - "enthalpy_of_reaction_abs_error": 1.2553306300542317 - }, - "004754": { - "activation_energy_pred": 115.67432115625707, - "activation_energy_ref": 115.34285043281852, - "activation_energy_abs_error": 0.33147072343854234, - "enthalpy_of_reaction_pred": 77.78430940789985, - "enthalpy_of_reaction_ref": 79.0402933342848, - "enthalpy_of_reaction_abs_error": 1.2559839263849426 - }, - "001226": { - "activation_energy_pred": 103.20946439384716, - "activation_energy_ref": 104.26052273379173, - "activation_energy_abs_error": 1.051058339944575, - "enthalpy_of_reaction_pred": 92.28723218111554, - "enthalpy_of_reaction_ref": 90.2088324232318, - "enthalpy_of_reaction_abs_error": 2.0783997578837443 - }, - "003571": { - "activation_energy_pred": 123.61264456858044, - "activation_energy_ref": 129.07654135566554, - "activation_energy_abs_error": 5.463896787085105, - "enthalpy_of_reaction_pred": 40.82888041588012, - "enthalpy_of_reaction_ref": 43.179335093300324, - "enthalpy_of_reaction_abs_error": 2.3504546774202026 - }, - "008199": { - "activation_energy_pred": 70.98324934963603, - "activation_energy_ref": 73.6064049237466, - "activation_energy_abs_error": 2.6231555741105694, - "enthalpy_of_reaction_pred": -4.976934678386897, - "enthalpy_of_reaction_ref": -6.447679251054069, - "enthalpy_of_reaction_abs_error": 1.4707445726671722 - }, - "011888": { - "activation_energy_pred": 109.74028365509002, - "activation_energy_ref": 113.59939210460288, - "activation_energy_abs_error": 3.85910844951286, - "enthalpy_of_reaction_pred": 35.51414474126068, - "enthalpy_of_reaction_ref": 33.588723677239614, - "enthalpy_of_reaction_abs_error": 1.9254210640210658 - }, - "010166": { - "activation_energy_pred": 57.35860916672391, - "activation_energy_ref": 60.133189032494556, - "activation_energy_abs_error": 2.7745798657706473, - "enthalpy_of_reaction_pred": -8.084703844069736, - "enthalpy_of_reaction_ref": -6.347770459251478, - "enthalpy_of_reaction_abs_error": 1.7369333848182578 - }, - "006003": { - "activation_energy_pred": 61.243320623849286, - "activation_energy_ref": 61.30200150204473, - "activation_energy_abs_error": 0.058680878195445985, - "enthalpy_of_reaction_pred": 58.50713255404844, - "enthalpy_of_reaction_ref": 52.858756102243206, - "enthalpy_of_reaction_abs_error": 5.648376451805234 - }, - "009877": { - "activation_energy_pred": 105.19123023864813, - "activation_energy_ref": 117.70120627619326, - "activation_energy_abs_error": 12.50997603754513, - "enthalpy_of_reaction_pred": 78.1896706034313, - "enthalpy_of_reaction_ref": 74.32254456271767, - "enthalpy_of_reaction_abs_error": 3.8671260407136288 - }, - "002665": { - "activation_energy_pred": 53.6202781413449, - "activation_energy_ref": 50.613666216813726, - "activation_energy_abs_error": 3.006611924531171, - "enthalpy_of_reaction_pred": 26.01067671281635, - "enthalpy_of_reaction_ref": 26.36490001177299, - "enthalpy_of_reaction_abs_error": 0.35422329895664006 - }, - "007317": { - "activation_energy_pred": 73.66313725340297, - "activation_energy_ref": 75.25421060583903, - "activation_energy_abs_error": 1.5910733524360694, - "enthalpy_of_reaction_pred": 42.63048572934349, - "enthalpy_of_reaction_ref": 25.758053631114308, - "enthalpy_of_reaction_abs_error": 16.872432098229183 - }, - "011272": { - "activation_energy_pred": 97.26416685950244, - "activation_energy_ref": 96.54766834017937, - "activation_energy_abs_error": 0.7164985193230677, - "enthalpy_of_reaction_pred": 109.8754040536005, - "enthalpy_of_reaction_ref": 94.9474280627619, - "enthalpy_of_reaction_abs_error": 14.927975990838604 - }, - "005440": { - "activation_energy_pred": 85.23845139227342, - "activation_energy_ref": 86.77274679337279, - "activation_energy_abs_error": 1.5342954010993708, - "enthalpy_of_reaction_pred": 2.409647106745979, - "enthalpy_of_reaction_ref": 3.6694808048196137, - "enthalpy_of_reaction_abs_error": 1.2598336980736349 - }, - "004592": { - "activation_energy_pred": 107.53331714612432, - "activation_energy_ref": 111.51325142991845, - "activation_energy_abs_error": 3.9799342837941367, - "enthalpy_of_reaction_pred": 68.33714154551853, - "enthalpy_of_reaction_ref": 57.32059654223849, - "enthalpy_of_reaction_abs_error": 11.016545003280044 - }, - "000132": { - "activation_energy_pred": 54.0481594032899, - "activation_energy_ref": 48.682412444934016, - "activation_energy_abs_error": 5.365746958355885, - "enthalpy_of_reaction_pred": 53.57523800848867, - "enthalpy_of_reaction_ref": 47.72584914864274, - "enthalpy_of_reaction_abs_error": 5.849388859845931 - }, - "005672": { - "activation_energy_pred": 87.91833929601125, - "activation_energy_ref": 89.79333212302299, - "activation_energy_abs_error": 1.874992827011738, - "enthalpy_of_reaction_pred": 64.38486988915247, - "enthalpy_of_reaction_ref": 55.393891084357165, - "enthalpy_of_reaction_abs_error": 8.990978804795304 - }, - "000300": { - "activation_energy_pred": 50.309828377881786, - "activation_energy_ref": 49.740316886105575, - "activation_energy_abs_error": 0.5695114917762112, - "enthalpy_of_reaction_pred": 39.34255603229394, - "enthalpy_of_reaction_ref": 42.193660566787, - "enthalpy_of_reaction_abs_error": 2.851104534493061 - }, - "003585": { - "activation_energy_pred": 109.47004285806906, - "activation_energy_ref": 111.23291271214839, - "activation_energy_abs_error": 1.7628698540793266, - "enthalpy_of_reaction_pred": -1.8128653466701508, - "enthalpy_of_reaction_ref": -3.156770128989592, - "enthalpy_of_reaction_abs_error": 1.3439047823194414 - }, - "007919": { - "activation_energy_pred": 95.84540267518605, - "activation_energy_ref": 101.8012786192703, - "activation_energy_abs_error": 5.955875944084255, - "enthalpy_of_reaction_pred": 95.9354829408403, - "enthalpy_of_reaction_ref": 98.10822630042094, - "enthalpy_of_reaction_abs_error": 2.172743359580636 - }, - "002457": { - "activation_energy_pred": 100.38319605839206, - "activation_energy_ref": 101.53645300189964, - "activation_energy_abs_error": 1.1532569435075857, - "enthalpy_of_reaction_pred": 39.92807775919209, - "enthalpy_of_reaction_ref": 37.32925549466745, - "enthalpy_of_reaction_abs_error": 2.5988222645246424 - }, - "010192": { - "activation_energy_pred": 106.83519508715835, - "activation_energy_ref": 110.12463777363882, - "activation_energy_abs_error": 3.28944268648047, - "enthalpy_of_reaction_pred": 26.123277044913266, - "enthalpy_of_reaction_ref": 25.582911601755768, - "enthalpy_of_reaction_abs_error": 0.5403654431574978 - }, - "008951": { - "activation_energy_pred": 79.76607525270083, - "activation_energy_ref": 81.9606740642339, - "activation_energy_abs_error": 2.1945988115330692, - "enthalpy_of_reaction_pred": 15.088444500084734, - "enthalpy_of_reaction_ref": 15.175229165557539, - "enthalpy_of_reaction_abs_error": 0.0867846654728055 - }, - "007125": { - "activation_energy_pred": 67.94304038319387, - "activation_energy_ref": 67.73002759626252, - "activation_energy_abs_error": 0.21301278693135828, - "enthalpy_of_reaction_pred": 59.38541514435201, - "enthalpy_of_reaction_ref": 60.67480618215632, - "enthalpy_of_reaction_abs_error": 1.2893910378043074 - }, - "009883": { - "activation_energy_pred": 57.538769698061515, - "activation_energy_ref": 58.912941119255265, - "activation_energy_abs_error": 1.3741714211937506, - "enthalpy_of_reaction_pred": 46.90929834876442, - "enthalpy_of_reaction_ref": 46.257256839977344, - "enthalpy_of_reaction_abs_error": 0.6520415087870788 - }, - "011040": { - "activation_energy_pred": 110.28076524913195, - "activation_energy_ref": 113.3291481313936, - "activation_energy_abs_error": 3.0483828822616488, - "enthalpy_of_reaction_pred": -3.3329698298766743, - "enthalpy_of_reaction_ref": -3.0009233877353836, - "enthalpy_of_reaction_abs_error": 0.33204644214129075 - }, - "005216": { - "activation_energy_pred": 54.79132159508299, - "activation_energy_ref": 58.33391675062012, - "activation_energy_abs_error": 3.5425951555371284, - "enthalpy_of_reaction_pred": 49.071224724903004, - "enthalpy_of_reaction_ref": 50.80391566170147, - "enthalpy_of_reaction_abs_error": 1.7326909367984626 - }, - "000764": { - "activation_energy_pred": 77.89690973998222, - "activation_energy_ref": 79.90090547819273, - "activation_energy_abs_error": 2.003995738210506, - "enthalpy_of_reaction_pred": 70.79182878509164, - "enthalpy_of_reaction_ref": 74.03467585706676, - "enthalpy_of_reaction_abs_error": 3.2428470719751203 - }, - "002033": { - "activation_energy_pred": 106.05825279574492, - "activation_energy_ref": 103.37760469975183, - "activation_energy_abs_error": 2.6806480959930923, - "enthalpy_of_reaction_pred": 12.926518123946153, - "enthalpy_of_reaction_ref": 11.352960916323354, - "enthalpy_of_reaction_abs_error": 1.5735572076227982 - }, - "008509": { - "activation_energy_pred": 86.11673398257699, - "activation_energy_ref": 88.23904693551594, - "activation_energy_abs_error": 2.1223129529389553, - "enthalpy_of_reaction_pred": 49.38650565475109, - "enthalpy_of_reaction_ref": 46.435238475125516, - "enthalpy_of_reaction_abs_error": 2.9512671796255745 - }, - "006493": { - "activation_energy_pred": 110.57352611256647, - "activation_energy_ref": 108.85988105431898, - "activation_energy_abs_error": 1.7136450582474936, - "enthalpy_of_reaction_pred": -0.7882023246202152, - "enthalpy_of_reaction_ref": -0.2753614382527303, - "enthalpy_of_reaction_abs_error": 0.5128408863674849 - }, - "011424": { - "activation_energy_pred": 64.99291168246418, - "activation_energy_ref": 65.2002969137975, - "activation_energy_abs_error": 0.2073852313333191, - "enthalpy_of_reaction_pred": 5.6525366709101945, - "enthalpy_of_reaction_ref": 4.849275191751076, - "enthalpy_of_reaction_abs_error": 0.8032614791591186 - }, - "007541": { - "activation_energy_pred": 128.7246996454778, - "activation_energy_ref": 131.62111935098073, - "activation_energy_abs_error": 2.8964197055029217, - "enthalpy_of_reaction_pred": 94.02127729530912, - "enthalpy_of_reaction_ref": 95.1217592243629, - "enthalpy_of_reaction_abs_error": 1.1004819290537853 - }, - "002201": { - "activation_energy_pred": 98.18748958263313, - "activation_energy_ref": 104.74473274612683, - "activation_energy_abs_error": 6.557243163493695, - "enthalpy_of_reaction_pred": 29.985468435595976, - "enthalpy_of_reaction_ref": 30.435488936520414, - "enthalpy_of_reaction_abs_error": 0.45002050092443824 - }, - "011616": { - "activation_energy_pred": 106.54243422375293, - "activation_energy_ref": 109.38059366788366, - "activation_energy_abs_error": 2.8381594441307243, - "enthalpy_of_reaction_pred": 64.74519095185678, - "enthalpy_of_reaction_ref": 69.04188975584111, - "enthalpy_of_reaction_abs_error": 4.296698803984327 - }, - "007773": { - "activation_energy_pred": 53.98059920404921, - "activation_energy_ref": 54.595384241081774, - "activation_energy_abs_error": 0.6147850370325614, - "enthalpy_of_reaction_pred": 7.386581785132876, - "enthalpy_of_reaction_ref": 8.93502869817894, - "enthalpy_of_reaction_abs_error": 1.5484469130460639 - }, - "005024": { - "activation_energy_pred": 126.87805419921642, - "activation_energy_ref": 131.55269145345665, - "activation_energy_abs_error": 4.674637254240224, - "enthalpy_of_reaction_pred": 89.40466367962654, - "enthalpy_of_reaction_ref": 91.66170555734425, - "enthalpy_of_reaction_abs_error": 2.257041877717711 - }, - "000556": { - "activation_energy_pred": 89.90010514078313, - "activation_energy_ref": 103.54032461473253, - "activation_energy_abs_error": 13.6402194739494, - "enthalpy_of_reaction_pred": 3.4230500955309253, - "enthalpy_of_reaction_ref": 2.4452936382440384, - "enthalpy_of_reaction_abs_error": 0.9777564572868869 - }, - "005818": { - "activation_energy_pred": 64.1821892914013, - "activation_energy_ref": 66.02298514754511, - "activation_energy_abs_error": 1.8407958561438136, - "enthalpy_of_reaction_pred": 32.75543660501717, - "enthalpy_of_reaction_ref": 34.63867983268574, - "enthalpy_of_reaction_abs_error": 1.8832432276685722 - }, - "001484": { - "activation_energy_pred": 62.335543845110806, - "activation_energy_ref": 64.7488864439947, - "activation_energy_abs_error": 2.413342598883901, - "enthalpy_of_reaction_pred": 40.817620382702444, - "enthalpy_of_reaction_ref": 40.94248421874363, - "enthalpy_of_reaction_abs_error": 0.124863836041186 - }, - "005478": { - "activation_energy_pred": 66.34411566753988, - "activation_energy_ref": 65.41220221185358, - "activation_energy_abs_error": 0.9319134556862991, - "enthalpy_of_reaction_pred": 45.31037363311043, - "enthalpy_of_reaction_ref": 45.2559894566366, - "enthalpy_of_reaction_abs_error": 0.05438417647383176 - }, - "000936": { - "activation_energy_pred": 69.00148350486415, - "activation_energy_ref": 70.53461400719243, - "activation_energy_abs_error": 1.5331305023282766, - "enthalpy_of_reaction_pred": 60.19613753541489, - "enthalpy_of_reaction_ref": 64.49039346375503, - "enthalpy_of_reaction_abs_error": 4.294255928340135 - }, - "008367": { - "activation_energy_pred": 25.695395782968262, - "activation_energy_ref": 26.758486050443025, - "activation_energy_abs_error": 1.063090267474763, - "enthalpy_of_reaction_pred": -1.1260033209109679, - "enthalpy_of_reaction_ref": -0.370453530253144, - "enthalpy_of_reaction_abs_error": 0.7555497906578239 - }, - "010398": { - "activation_energy_pred": 120.16707440663595, - "activation_energy_ref": 122.07228864374338, - "activation_energy_abs_error": 1.9052142371074297, - "enthalpy_of_reaction_pred": 109.77406375471037, - "enthalpy_of_reaction_ref": 110.15179048411665, - "enthalpy_of_reaction_abs_error": 0.3777267294062767 - }, - "007921": { - "activation_energy_pred": 85.17089119300363, - "activation_energy_ref": 88.41584245229024, - "activation_energy_abs_error": 3.2449512592866085, - "enthalpy_of_reaction_pred": 67.60523938693223, - "enthalpy_of_reaction_ref": 51.030750162608456, - "enthalpy_of_reaction_abs_error": 16.57448922432377 - }, - "010996": { - "activation_energy_pred": 103.09686406177934, - "activation_energy_ref": 108.54800132694072, - "activation_energy_abs_error": 5.451137265161378, - "enthalpy_of_reaction_pred": -7.499182117200689, - "enthalpy_of_reaction_ref": -7.2525979858473875, - "enthalpy_of_reaction_abs_error": 0.24658413135330193 - }, - "008155": { - "activation_energy_pred": 94.76443948710221, - "activation_energy_ref": 96.45062256028177, - "activation_energy_abs_error": 1.6861830731795635, - "enthalpy_of_reaction_pred": -9.953869356773794, - "enthalpy_of_reaction_ref": -8.79874029700295, - "enthalpy_of_reaction_abs_error": 1.155129059770843 - }, - "009087": { - "activation_energy_pred": 75.50978269966436, - "activation_energy_ref": 77.10891631949926, - "activation_energy_abs_error": 1.5991336198349018, - "enthalpy_of_reaction_pred": 19.38977718591923, - "enthalpy_of_reaction_ref": 19.08798484239378, - "enthalpy_of_reaction_abs_error": 0.3017923435254488 - }, - "011844": { - "activation_energy_pred": 56.61544697493082, - "activation_energy_ref": 58.72903366133687, - "activation_energy_abs_error": 2.1135866864060517, - "enthalpy_of_reaction_pred": -31.415492653177353, - "enthalpy_of_reaction_ref": -31.167183154291706, - "enthalpy_of_reaction_abs_error": 0.24830949888564646 - }, - "008969": { - "activation_energy_pred": 109.47004285806906, - "activation_energy_ref": 104.75873524302733, - "activation_energy_abs_error": 4.711307615041733, - "enthalpy_of_reaction_pred": 89.11190281616291, - "enthalpy_of_reaction_ref": 85.77074252566672, - "enthalpy_of_reaction_abs_error": 3.341160290496191 - }, - "011078": { - "activation_energy_pred": 98.2100096490758, - "activation_energy_ref": 98.7817252916866, - "activation_energy_abs_error": 0.5717156426107977, - "enthalpy_of_reaction_pred": 56.029925248090876, - "enthalpy_of_reaction_ref": 56.6777022536844, - "enthalpy_of_reaction_abs_error": 0.6477770055935252 - }, - "004798": { - "activation_energy_pred": 150.9069650672609, - "activation_energy_ref": 153.10895014589187, - "activation_energy_abs_error": 2.201985078630969, - "enthalpy_of_reaction_pred": 134.85015771121834, - "enthalpy_of_reaction_ref": 133.29455898239394, - "enthalpy_of_reaction_abs_error": 1.5555987288244069 - }, - "000338": { - "activation_energy_pred": 51.323231366695836, - "activation_energy_ref": 55.49895273268339, - "activation_energy_abs_error": 4.175721365987556, - "enthalpy_of_reaction_pred": 14.91954400195391, - "enthalpy_of_reaction_ref": 17.04566578817321, - "enthalpy_of_reaction_abs_error": 2.1261217862193007 - }, - "008531": { - "activation_energy_pred": 103.1193841281929, - "activation_energy_ref": 103.85478497465374, - "activation_energy_abs_error": 0.7354008464608341, - "enthalpy_of_reaction_pred": 42.720565995026845, - "enthalpy_of_reaction_ref": 42.34957049821969, - "enthalpy_of_reaction_abs_error": 0.37099549680715427 - }, - "002837": { - "activation_energy_pred": 135.33433913919725, - "activation_energy_ref": 151.9623547111696, - "activation_energy_abs_error": 16.628015571972355, - "enthalpy_of_reaction_pred": 77.68296910903882, - "enthalpy_of_reaction_ref": 98.94991006099735, - "enthalpy_of_reaction_abs_error": 21.26694095195853 - }, - "007579": { - "activation_energy_pred": 93.07543450573576, - "activation_energy_ref": 96.46877057288657, - "activation_energy_abs_error": 3.3933360671508126, - "enthalpy_of_reaction_pred": 12.318476330663543, - "enthalpy_of_reaction_ref": 13.439271457784344, - "enthalpy_of_reaction_abs_error": 1.1207951271208003 - }, - "005820": { - "activation_energy_pred": 102.55638246773742, - "activation_energy_ref": 105.34809393930482, - "activation_energy_abs_error": 2.791711471567396, - "enthalpy_of_reaction_pred": 74.1360586481751, - "enthalpy_of_reaction_ref": 74.09835250410833, - "enthalpy_of_reaction_abs_error": 0.037706144066760316 - }, - "002239": { - "activation_energy_pred": 56.660487107757945, - "activation_energy_ref": 48.412770002294565, - "activation_energy_abs_error": 8.24771710546338, - "enthalpy_of_reaction_pred": 24.028910868044477, - "enthalpy_of_reaction_ref": 20.304887565464014, - "enthalpy_of_reaction_abs_error": 3.7240233025804628 - }, - "008703": { - "activation_energy_pred": 109.80784385435982, - "activation_energy_ref": 111.24501994226011, - "activation_energy_abs_error": 1.4371760879002977, - "enthalpy_of_reaction_pred": 45.71573482861277, - "enthalpy_of_reaction_ref": 48.406626057229005, - "enthalpy_of_reaction_abs_error": 2.6908912286162376 - }, - "006699": { - "activation_energy_pred": 94.31403815874364, - "activation_energy_ref": 95.44257167429896, - "activation_energy_abs_error": 1.1285335155553184, - "enthalpy_of_reaction_pred": 71.32105034592678, - "enthalpy_of_reaction_ref": 70.50513273465913, - "enthalpy_of_reaction_abs_error": 0.8159176112676505 - }, - "009417": { - "activation_energy_pred": 114.10917654019431, - "activation_energy_ref": 115.41188124151086, - "activation_energy_abs_error": 1.302704701316543, - "enthalpy_of_reaction_pred": 81.995561828051, - "enthalpy_of_reaction_ref": 87.43605772947194, - "enthalpy_of_reaction_abs_error": 5.440495901420945 - }, - "003911": { - "activation_energy_pred": 80.9483787396457, - "activation_energy_ref": 83.06633573962608, - "activation_energy_abs_error": 2.117956999980379, - "enthalpy_of_reaction_pred": 42.94576665919158, - "enthalpy_of_reaction_ref": 39.16326870772173, - "enthalpy_of_reaction_abs_error": 3.78249795146985 - }, - "004308": { - "activation_energy_pred": 67.01971766007773, - "activation_energy_ref": 88.60352588552632, - "activation_energy_abs_error": 21.583808225448593, - "enthalpy_of_reaction_pred": -4.166212287338567, - "enthalpy_of_reaction_ref": -2.612051137301023, - "enthalpy_of_reaction_abs_error": 1.5541611500375438 - }, - "004906": { - "activation_energy_pred": 105.47273106887587, - "activation_energy_ref": 109.46499958762433, - "activation_energy_abs_error": 3.9922685187484603, - "enthalpy_of_reaction_pred": 37.74363131663995, - "enthalpy_of_reaction_ref": 39.28573069119011, - "enthalpy_of_reaction_abs_error": 1.5420993745501619 - }, - "001448": { - "activation_energy_pred": 65.48835314364987, - "activation_energy_ref": 70.33318843066809, - "activation_energy_abs_error": 4.844835287018213, - "enthalpy_of_reaction_pred": 45.87337529353681, - "enthalpy_of_reaction_ref": 48.1838327171572, - "enthalpy_of_reaction_abs_error": 2.3104574236203916 - }, - "009625": { - "activation_energy_pred": 51.007950436876854, - "activation_energy_ref": 53.151961399271386, - "activation_energy_abs_error": 2.144010962394532, - "enthalpy_of_reaction_pred": 29.073405745701166, - "enthalpy_of_reaction_ref": 27.381244062649785, - "enthalpy_of_reaction_abs_error": 1.6921616830513813 - }, - "010708": { - "activation_energy_pred": 87.13013697139104, - "activation_energy_ref": 88.93366977738333, - "activation_energy_abs_error": 1.8035328059922904, - "enthalpy_of_reaction_pred": 59.90337667198037, - "enthalpy_of_reaction_ref": 62.823896283167414, - "enthalpy_of_reaction_abs_error": 2.9205196111870464 - }, - "001810": { - "activation_energy_pred": 99.41483320243424, - "activation_energy_ref": 100.40119804345886, - "activation_energy_abs_error": 0.9863648410246242, - "enthalpy_of_reaction_pred": 88.28992039192235, - "enthalpy_of_reaction_ref": 92.97550383454654, - "enthalpy_of_reaction_abs_error": 4.685583442624193 - }, - "008393": { - "activation_energy_pred": 118.9735108865134, - "activation_energy_ref": 123.97213519108482, - "activation_energy_abs_error": 4.998624304571422, - "enthalpy_of_reaction_pred": 32.63157623974257, - "enthalpy_of_reaction_ref": 33.27321129775373, - "enthalpy_of_reaction_abs_error": 0.6416350580111612 - }, - "009241": { - "activation_energy_pred": 111.92473009764217, - "activation_energy_ref": 116.5593721322075, - "activation_energy_abs_error": 4.634642034565331, - "enthalpy_of_reaction_pred": 65.69103374140104, - "enthalpy_of_reaction_ref": 62.9575871717534, - "enthalpy_of_reaction_abs_error": 2.73344656964764 - }, - "006209": { - "activation_energy_pred": 72.60469413176179, - "activation_energy_ref": 73.24111121546593, - "activation_energy_abs_error": 0.6364170837041456, - "enthalpy_of_reaction_pred": -16.28200802023639, - "enthalpy_of_reaction_ref": -17.65130691145896, - "enthalpy_of_reaction_abs_error": 1.36929889122257 - }, - "010962": { - "activation_energy_pred": 71.47869081082172, - "activation_energy_ref": 72.77862056024605, - "activation_energy_abs_error": 1.2999297494243365, - "enthalpy_of_reaction_pred": 69.56448516529053, - "enthalpy_of_reaction_ref": 69.31574604994967, - "enthalpy_of_reaction_abs_error": 0.248739115340868 - }, - "003549": { - "activation_energy_pred": 105.0223297405173, - "activation_energy_ref": 106.00478207785636, - "activation_energy_abs_error": 0.9824523373390548, - "enthalpy_of_reaction_pred": 21.0675221340789, - "enthalpy_of_reaction_ref": 20.054499371850397, - "enthalpy_of_reaction_abs_error": 1.013022762228502 - }, - "009073": { - "activation_energy_pred": 84.24756846987293, - "activation_energy_ref": 87.68593123991741, - "activation_energy_abs_error": 3.4383627700444777, - "enthalpy_of_reaction_pred": 75.26206196908606, - "enthalpy_of_reaction_ref": 70.48031097085914, - "enthalpy_of_reaction_abs_error": 4.781750998226926 - }, - "006807": { - "activation_energy_pred": 97.29794695912278, - "activation_energy_ref": 98.3474923283211, - "activation_energy_abs_error": 1.049545369198313, - "enthalpy_of_reaction_pred": 21.968324790796032, - "enthalpy_of_reaction_ref": 23.225173353217542, - "enthalpy_of_reaction_abs_error": 1.25684856242151 - }, - "002206": { - "activation_energy_pred": 62.729645007435465, - "activation_energy_ref": 63.758634863537736, - "activation_energy_abs_error": 1.028989856102271, - "enthalpy_of_reaction_pred": 43.936649581592064, - "enthalpy_of_reaction_ref": 39.92410013455083, - "enthalpy_of_reaction_abs_error": 4.012549447041238 - }, - "011611": { - "activation_energy_pred": 27.519521162845194, - "activation_energy_ref": 26.797520777821774, - "activation_energy_abs_error": 0.7220003850234207, - "enthalpy_of_reaction_pred": 2.7699681694211904, - "enthalpy_of_reaction_ref": -0.6133520849107299, - "enthalpy_of_reaction_abs_error": 3.3833202543319203 - }, - "007774": { - "activation_energy_pred": 83.66204674300388, - "activation_energy_ref": 87.54566223250004, - "activation_energy_abs_error": 3.883615489496151, - "enthalpy_of_reaction_pred": 60.78165926228394, - "enthalpy_of_reaction_ref": 64.95872648296063, - "enthalpy_of_reaction_abs_error": 4.17706722067669 - }, - "005023": { - "activation_energy_pred": 78.66259199820342, - "activation_energy_ref": 78.66999329286045, - "activation_energy_abs_error": 0.0074012946570292115, - "enthalpy_of_reaction_pred": 24.45679212998948, - "enthalpy_of_reaction_ref": 22.518204262887593, - "enthalpy_of_reaction_abs_error": 1.9385878671018872 - }, - "000551": { - "activation_energy_pred": 91.36390945795574, - "activation_energy_ref": 97.384147286386, - "activation_energy_abs_error": 6.020237828430254, - "enthalpy_of_reaction_pred": -0.41662122873822227, - "enthalpy_of_reaction_ref": -0.9661741055606399, - "enthalpy_of_reaction_abs_error": 0.5495528768224176 - }, - "001483": { - "activation_energy_pred": 101.65557981102029, - "activation_energy_ref": 102.58371977729257, - "activation_energy_abs_error": 0.9281399662722833, - "enthalpy_of_reaction_pred": -1.1710434537380934, - "enthalpy_of_reaction_ref": -1.0390088765707333, - "enthalpy_of_reaction_abs_error": 0.1320345771673601 - }, - "005211": { - "activation_energy_pred": 133.78045455634128, - "activation_energy_ref": 140.63106615154538, - "activation_energy_abs_error": 6.8506115952041, - "enthalpy_of_reaction_pred": 66.46797603281448, - "enthalpy_of_reaction_ref": 68.27022770413896, - "enthalpy_of_reaction_abs_error": 1.802251671324484 - }, - "000763": { - "activation_energy_pred": 84.86687029639143, - "activation_energy_ref": 87.8429256331292, - "activation_energy_abs_error": 2.9760553367377724, - "enthalpy_of_reaction_pred": 65.2293723798648, - "enthalpy_of_reaction_ref": 65.05080910233664, - "enthalpy_of_reaction_abs_error": 0.1785632775281556 - }, - "002034": { - "activation_energy_pred": 109.12098182860063, - "activation_energy_ref": 122.48917159831035, - "activation_energy_abs_error": 13.368189769709716, - "enthalpy_of_reaction_pred": 35.58170494050137, - "enthalpy_of_reaction_ref": 36.35962312176707, - "enthalpy_of_reaction_abs_error": 0.7779181812657043 - }, - "011423": { - "activation_energy_pred": 105.25879043788882, - "activation_energy_ref": 109.37221754621714, - "activation_energy_abs_error": 4.113427108328324, - "enthalpy_of_reaction_pred": 100.73225708786049, - "enthalpy_of_reaction_ref": 101.03672173147788, - "enthalpy_of_reaction_abs_error": 0.30446464361739345 - }, - "002808": { - "activation_energy_pred": 124.67108769025072, - "activation_energy_ref": 129.11646645626752, - "activation_energy_abs_error": 4.445378766016802, - "enthalpy_of_reaction_pred": 67.24491832425701, - "enthalpy_of_reaction_ref": 79.64636166594573, - "enthalpy_of_reaction_abs_error": 12.401443341688719 - }, - "006494": { - "activation_energy_pred": 110.57352611256647, - "activation_energy_ref": 108.8563956785656, - "activation_energy_abs_error": 1.7171304340008646, - "enthalpy_of_reaction_pred": 48.35058259952348, - "enthalpy_of_reaction_ref": 45.53520963882329, - "enthalpy_of_reaction_abs_error": 2.815372960700188 - }, - "007546": { - "activation_energy_pred": 117.66734703423572, - "activation_energy_ref": 119.96645044736215, - "activation_energy_abs_error": 2.2991034131264314, - "enthalpy_of_reaction_pred": 38.621913906914415, - "enthalpy_of_reaction_ref": 40.02304802107392, - "enthalpy_of_reaction_abs_error": 1.401134114159504 - }, - "005675": { - "activation_energy_pred": 138.070527208969, - "activation_energy_ref": 142.84410548975575, - "activation_energy_abs_error": 4.773578280786751, - "enthalpy_of_reaction_pred": 74.192358814209, - "enthalpy_of_reaction_ref": 74.28660803774255, - "enthalpy_of_reaction_abs_error": 0.09424922353355214 - }, - "000307": { - "activation_energy_pred": 77.0186271496932, - "activation_energy_ref": 80.1337921822851, - "activation_energy_abs_error": 3.1151650325919036, - "enthalpy_of_reaction_pred": 36.55006779648829, - "enthalpy_of_reaction_ref": 38.76271241958602, - "enthalpy_of_reaction_abs_error": 2.212644623097731 - }, - "003582": { - "activation_energy_pred": 82.051861994114, - "activation_energy_ref": 81.82222226142767, - "activation_energy_abs_error": 0.22963973268633708, - "enthalpy_of_reaction_pred": -0.3152809298480861, - "enthalpy_of_reaction_ref": -2.407479918736499, - "enthalpy_of_reaction_abs_error": 2.0921989888884127 - }, - "002450": { - "activation_energy_pred": 85.58751242174185, - "activation_energy_ref": 87.42161258740816, - "activation_energy_abs_error": 1.8341001656663138, - "enthalpy_of_reaction_pred": 74.94678103923798, - "enthalpy_of_reaction_ref": 71.44930397431017, - "enthalpy_of_reaction_abs_error": 3.497477064927807 - }, - "007122": { - "activation_energy_pred": 73.84329778474057, - "activation_energy_ref": 77.80536527666845, - "activation_energy_abs_error": 3.9620674919278827, - "enthalpy_of_reaction_pred": -0.15764046495314687, - "enthalpy_of_reaction_ref": -0.9329884565086104, - "enthalpy_of_reaction_abs_error": 0.7753479915554635 - }, - "008956": { - "activation_energy_pred": 62.87602543915273, - "activation_energy_ref": 72.51417238987051, - "activation_energy_abs_error": 9.638146950717783, - "enthalpy_of_reaction_pred": 53.867998871952295, - "enthalpy_of_reaction_ref": 55.05178523084032, - "enthalpy_of_reaction_abs_error": 1.1837863588880282 - }, - "010195": { - "activation_energy_pred": 74.83418070711195, - "activation_energy_ref": 79.21714896647609, - "activation_energy_abs_error": 4.382968259364134, - "enthalpy_of_reaction_pred": -4.976934678386897, - "enthalpy_of_reaction_ref": -3.0516348110395484, - "enthalpy_of_reaction_abs_error": 1.9252998673473485 - }, - "011047": { - "activation_energy_pred": 83.16660528181819, - "activation_energy_ref": 79.83259191282559, - "activation_energy_abs_error": 3.3340133689926006, - "enthalpy_of_reaction_pred": 53.71035840702825, - "enthalpy_of_reaction_ref": 52.978236662747804, - "enthalpy_of_reaction_abs_error": 0.7321217442804482 - }, - "009884": { - "activation_energy_pred": 76.90602681759628, - "activation_energy_ref": 75.61122696247185, - "activation_energy_abs_error": 1.2947998551244382, - "enthalpy_of_reaction_pred": 25.51523525165976, - "enthalpy_of_reaction_ref": 25.573446751222946, - "enthalpy_of_reaction_abs_error": 0.0582114995631855 - }, - "008358": { - "activation_energy_pred": 98.11992938339245, - "activation_energy_ref": 93.49243118567392, - "activation_energy_abs_error": 4.627498197718523, - "enthalpy_of_reaction_pred": 93.54835590053699, - "enthalpy_of_reaction_ref": 92.0384218202089, - "enthalpy_of_reaction_abs_error": 1.5099340803280938 - }, - "002662": { - "activation_energy_pred": 72.24437306905747, - "activation_energy_ref": 72.16111241755425, - "activation_energy_abs_error": 0.08326065150322393, - "enthalpy_of_reaction_pred": 34.545781885273755, - "enthalpy_of_reaction_ref": 30.09523197679664, - "enthalpy_of_reaction_abs_error": 4.4505499084771145 - }, - "007310": { - "activation_energy_pred": 98.2100096490758, - "activation_energy_ref": 100.1535287227598, - "activation_energy_abs_error": 1.9435190736840013, - "enthalpy_of_reaction_pred": 52.92215608240804, - "enthalpy_of_reaction_ref": 50.358897254162, - "enthalpy_of_reaction_abs_error": 2.5632588282460347 - }, - "011275": { - "activation_energy_pred": 93.12047463859199, - "activation_energy_ref": 93.93976974661928, - "activation_energy_abs_error": 0.8192951080272906, - "enthalpy_of_reaction_pred": 63.68674783021561, - "enthalpy_of_reaction_ref": 50.96399332265719, - "enthalpy_of_reaction_abs_error": 12.72275450755842 - }, - "005447": { - "activation_energy_pred": 57.13340850255918, - "activation_energy_ref": 58.50271911476739, - "activation_energy_abs_error": 1.36931061220821, - "enthalpy_of_reaction_pred": 15.80908662546426, - "enthalpy_of_reaction_ref": 17.51678840070963, - "enthalpy_of_reaction_abs_error": 1.7077017752453685 - }, - "004595": { - "activation_energy_pred": 91.4539897236391, - "activation_energy_ref": 92.86969639122253, - "activation_energy_abs_error": 1.4157066675834358, - "enthalpy_of_reaction_pred": 79.32693395751994, - "enthalpy_of_reaction_ref": 78.12952166164177, - "enthalpy_of_reaction_abs_error": 1.1974122958781663 - }, - "000909": { - "activation_energy_pred": 66.44545596643002, - "activation_energy_ref": 66.9729433421162, - "activation_energy_abs_error": 0.527487375686178, - "enthalpy_of_reaction_pred": 22.30612578705768, - "enthalpy_of_reaction_ref": 22.640156081091845, - "enthalpy_of_reaction_abs_error": 0.3340302940341644 - }, - "000135": { - "activation_energy_pred": 106.9928355520824, - "activation_energy_ref": 109.19402230688138, - "activation_energy_abs_error": 2.2011867547989823, - "enthalpy_of_reaction_pred": 73.1451757257746, - "enthalpy_of_reaction_ref": 71.98812142785755, - "enthalpy_of_reaction_abs_error": 1.1570542979170568 - }, - "005681": { - "activation_energy_pred": 80.19395651461673, - "activation_energy_ref": 94.67993509100052, - "activation_energy_abs_error": 14.485978576383786, - "enthalpy_of_reaction_pred": 14.300242175435415, - "enthalpy_of_reaction_ref": 14.011936771159526, - "enthalpy_of_reaction_abs_error": 0.2883054042758886 - }, - "004753": { - "activation_energy_pred": 90.59822719974909, - "activation_energy_ref": 93.01225725136464, - "activation_energy_abs_error": 2.414030051615555, - "enthalpy_of_reaction_pred": 42.64174576255027, - "enthalpy_of_reaction_ref": 44.66630056494614, - "enthalpy_of_reaction_abs_error": 2.024554802395869 - }, - "001221": { - "activation_energy_pred": 79.78859531911439, - "activation_energy_ref": 81.87541554731433, - "activation_energy_abs_error": 2.08682022819994, - "enthalpy_of_reaction_pred": 37.94631191439112, - "enthalpy_of_reaction_ref": 41.24607347944402, - "enthalpy_of_reaction_abs_error": 3.299761565052904 - }, - "003576": { - "activation_energy_pred": 90.86846799677005, - "activation_energy_ref": 91.47074840727146, - "activation_energy_abs_error": 0.6022804105014075, - "enthalpy_of_reaction_pred": 74.51889977726387, - "enthalpy_of_reaction_ref": 76.58705360663589, - "enthalpy_of_reaction_abs_error": 2.0681538293720223 - }, - "006838": { - "activation_energy_pred": 69.4068447003956, - "activation_energy_ref": 70.6289814512129, - "activation_energy_abs_error": 1.222136750817299, - "enthalpy_of_reaction_pred": 47.33717961070943, - "enthalpy_of_reaction_ref": 49.242139768379275, - "enthalpy_of_reaction_abs_error": 1.9049601576698478 - }, - "010161": { - "activation_energy_pred": 96.430924402026, - "activation_energy_ref": 100.03708976329654, - "activation_energy_abs_error": 3.6061653612705413, - "enthalpy_of_reaction_pred": 30.55973012925824, - "enthalpy_of_reaction_ref": 32.07364647250506, - "enthalpy_of_reaction_abs_error": 1.5139163432468195 - }, - "009870": { - "activation_energy_pred": 121.11291719620931, - "activation_energy_ref": 126.48900262013194, - "activation_energy_abs_error": 5.376085423922632, - "enthalpy_of_reaction_pred": 42.20260446739849, - "enthalpy_of_reaction_ref": 44.82476897788001, - "enthalpy_of_reaction_abs_error": 2.622164510481525 - }, - "006004": { - "activation_energy_pred": 72.54839396569878, - "activation_energy_ref": 75.8382691690058, - "activation_energy_abs_error": 3.2898752033070195, - "enthalpy_of_reaction_pred": 40.69376001736964, - "enthalpy_of_reaction_ref": 34.59228416840779, - "enthalpy_of_reaction_abs_error": 6.101475848961854 - }, - "003744": { - "activation_energy_pred": 96.84754563076422, - "activation_energy_ref": 97.65213523758575, - "activation_energy_abs_error": 0.804589606821537, - "enthalpy_of_reaction_pred": 28.10504288971424, - "enthalpy_of_reaction_ref": 24.30206158675719, - "enthalpy_of_reaction_abs_error": 3.8029813029570505 - }, - "002696": { - "activation_energy_pred": 107.93867834162666, - "activation_energy_ref": 109.47563832014566, - "activation_energy_abs_error": 1.5369599785190076, - "enthalpy_of_reaction_pred": 24.749552993424004, - "enthalpy_of_reaction_ref": 22.917740848177345, - "enthalpy_of_reaction_abs_error": 1.8318121452466585 - }, - "010353": { - "activation_energy_pred": 86.45453497883864, - "activation_energy_ref": 89.48075096562388, - "activation_energy_abs_error": 3.026215986785246, - "enthalpy_of_reaction_pred": 45.44549403159181, - "enthalpy_of_reaction_ref": 42.983533821301535, - "enthalpy_of_reaction_abs_error": 2.461960210290272 - }, - "006236": { - "activation_energy_pred": 70.34142745673307, - "activation_energy_ref": 72.80852502514608, - "activation_energy_abs_error": 2.46709756841301, - "enthalpy_of_reaction_pred": 7.994623578415485, - "enthalpy_of_reaction_ref": 9.36630471146782, - "enthalpy_of_reaction_abs_error": 1.3716811330523342 - }, - "011281": { - "activation_energy_pred": 66.16395513620228, - "activation_energy_ref": 67.57868863191106, - "activation_energy_abs_error": 1.4147334957087878, - "enthalpy_of_reaction_pred": 34.770982549438486, - "enthalpy_of_reaction_ref": 31.08461891199113, - "enthalpy_of_reaction_abs_error": 3.686363637447357 - }, - "004561": { - "activation_energy_pred": 91.31886932515772, - "activation_energy_ref": 93.36591480090283, - "activation_energy_abs_error": 2.047045475745108, - "enthalpy_of_reaction_pred": 33.397258497949224, - "enthalpy_of_reaction_ref": 35.60849983087974, - "enthalpy_of_reaction_abs_error": 2.2112413329305127 - }, - "001013": { - "activation_energy_pred": 107.69095761104836, - "activation_energy_ref": 109.90932095769676, - "activation_energy_abs_error": 2.2183633466484025, - "enthalpy_of_reaction_pred": 37.867491681914544, - "enthalpy_of_reaction_ref": 37.430164599238196, - "enthalpy_of_reaction_abs_error": 0.43732708267634735 - }, - "003320": { - "activation_energy_pred": 65.19559228021535, - "activation_energy_ref": 65.94859703967813, - "activation_energy_abs_error": 0.7530047594627831, - "enthalpy_of_reaction_pred": 19.4685974183667, - "enthalpy_of_reaction_ref": 18.682825584168313, - "enthalpy_of_reaction_abs_error": 0.7857718341983855 - }, - "006652": { - "activation_energy_pred": 75.03686130492133, - "activation_energy_ref": 76.41517845424823, - "activation_energy_abs_error": 1.3783171493269037, - "enthalpy_of_reaction_pred": 63.70926789662917, - "enthalpy_of_reaction_ref": 64.27863173987134, - "enthalpy_of_reaction_abs_error": 0.5693638432421722 - }, - "010737": { - "activation_energy_pred": 103.77246605433174, - "activation_energy_ref": 104.86969297024189, - "activation_energy_abs_error": 1.0972269159101415, - "enthalpy_of_reaction_pred": 39.8605175599223, - "enthalpy_of_reaction_ref": 39.33062761189649, - "enthalpy_of_reaction_abs_error": 0.5298899480258115 - }, - "007780": { - "activation_energy_pred": 122.56546148017514, - "activation_energy_ref": 126.72204820954357, - "activation_energy_abs_error": 4.156586729368428, - "enthalpy_of_reaction_pred": 63.21382643544348, - "enthalpy_of_reaction_ref": 58.97594294263399, - "enthalpy_of_reaction_abs_error": 4.2378834928094875 - }, - "004105": { - "activation_energy_pred": 121.47323825888452, - "activation_energy_ref": 125.00162776128855, - "activation_energy_abs_error": 3.528389502404025, - "enthalpy_of_reaction_pred": 30.55973012925824, - "enthalpy_of_reaction_ref": 31.638332624104805, - "enthalpy_of_reaction_abs_error": 1.0786024948465638 - }, - "004939": { - "activation_energy_pred": 78.32479100191267, - "activation_energy_ref": 81.37351052151644, - "activation_energy_abs_error": 3.0487195196037646, - "enthalpy_of_reaction_pred": 48.283022400253685, - "enthalpy_of_reaction_ref": 49.71171186771244, - "enthalpy_of_reaction_abs_error": 1.428689467458753 - }, - "001477": { - "activation_energy_pred": 72.54839396569878, - "activation_energy_ref": 73.58446587558137, - "activation_energy_abs_error": 1.036071909882594, - "enthalpy_of_reaction_pred": 16.225707854202483, - "enthalpy_of_reaction_ref": 14.948159411316738, - "enthalpy_of_reaction_abs_error": 1.2775484428857453 - }, - "004337": { - "activation_energy_pred": 94.77569952030899, - "activation_energy_ref": 99.69070806034142, - "activation_energy_abs_error": 4.9150085400324315, - "enthalpy_of_reaction_pred": -11.248773175815586, - "enthalpy_of_reaction_ref": -9.88488410669379, - "enthalpy_of_reaction_abs_error": 1.3638890691217966 - }, - "000797": { - "activation_energy_pred": 122.59924157976639, - "activation_energy_ref": 128.73913611270837, - "activation_energy_abs_error": 6.13989453294198, - "enthalpy_of_reaction_pred": 56.97576803760603, - "enthalpy_of_reaction_ref": 51.67310862086015, - "enthalpy_of_reaction_abs_error": 5.3026594167458825 - }, - "001645": { - "activation_energy_pred": 85.59877245494863, - "activation_energy_ref": 88.05402489533299, - "activation_energy_abs_error": 2.4552524403843563, - "enthalpy_of_reaction_pred": 8.017143644829048, - "enthalpy_of_reaction_ref": 5.368342161818873, - "enthalpy_of_reaction_abs_error": 2.6488014830101747 - }, - "009428": { - "activation_energy_pred": 109.71776358867646, - "activation_energy_ref": 112.38960182463052, - "activation_energy_abs_error": 2.6718382359540556, - "enthalpy_of_reaction_pred": 30.312009398679947, - "enthalpy_of_reaction_ref": 31.39202343011857, - "enthalpy_of_reaction_abs_error": 1.0800140314386226 - }, - "003112": { - "activation_energy_pred": 72.25563310226426, - "activation_energy_ref": 73.73551668759319, - "activation_energy_abs_error": 1.4798835853289347, - "enthalpy_of_reaction_pred": 37.0342492244381, - "enthalpy_of_reaction_ref": 29.40171097870916, - "enthalpy_of_reaction_abs_error": 7.632538245728938 - }, - "006460": { - "activation_energy_pred": 88.3237004915427, - "activation_energy_ref": 89.28972642106237, - "activation_energy_abs_error": 0.9660259295196738, - "enthalpy_of_reaction_pred": 47.584900341316825, - "enthalpy_of_reaction_ref": 47.280284054839285, - "enthalpy_of_reaction_abs_error": 0.3046162864775397 - }, - "010505": { - "activation_energy_pred": 93.88615689676953, - "activation_energy_ref": 95.98252993996721, - "activation_energy_abs_error": 2.096373043197673, - "enthalpy_of_reaction_pred": 19.074496256071143, - "enthalpy_of_reaction_ref": 20.384710971993627, - "enthalpy_of_reaction_abs_error": 1.3102147159224842 - }, - "003343": { - "activation_energy_pred": 58.788633384305285, - "activation_energy_ref": 63.42948206004803, - "activation_energy_abs_error": 4.640848675742745, - "enthalpy_of_reaction_pred": 57.06584830331849, - "enthalpy_of_reaction_ref": 54.30066470091697, - "enthalpy_of_reaction_abs_error": 2.765183602401521 - }, - "002291": { - "activation_energy_pred": 93.0529144393513, - "activation_energy_ref": 93.78634826664347, - "activation_energy_abs_error": 0.7334338272921741, - "enthalpy_of_reaction_pred": 57.80901049511158, - "enthalpy_of_reaction_ref": 57.7904695951147, - "enthalpy_of_reaction_abs_error": 0.01854089999687858 - }, - "009679": { - "activation_energy_pred": 93.14299470500555, - "activation_energy_ref": 96.19906029643607, - "activation_energy_abs_error": 3.0560655914305244, - "enthalpy_of_reaction_pred": 21.754384159838082, - "enthalpy_of_reaction_ref": 23.31366630483535, - "enthalpy_of_reaction_abs_error": 1.559282144997269 - }, - "010754": { - "activation_energy_pred": 104.22286738269031, - "activation_energy_ref": 105.20766761532286, - "activation_energy_abs_error": 0.9848002326325513, - "enthalpy_of_reaction_pred": 81.11727923777653, - "enthalpy_of_reaction_ref": 85.83966527727898, - "enthalpy_of_reaction_abs_error": 4.722386039502453 - }, - "006631": { - "activation_energy_pred": 79.69851505343104, - "activation_energy_ref": 82.0829562661529, - "activation_energy_abs_error": 2.3844412127218675, - "enthalpy_of_reaction_pred": -3.693290892551886, - "enthalpy_of_reaction_ref": 0.3437088264618069, - "enthalpy_of_reaction_abs_error": 4.036999719013693 - }, - "011686": { - "activation_energy_pred": 67.01971766006318, - "activation_energy_ref": 66.88053887317074, - "activation_energy_abs_error": 0.1391787868924439, - "enthalpy_of_reaction_pred": 46.121096024115104, - "enthalpy_of_reaction_ref": 45.70672058471246, - "enthalpy_of_reaction_abs_error": 0.4143754394026473 - }, - "004166": { - "activation_energy_pred": 83.16660528181819, - "activation_energy_ref": 86.58636343418038, - "activation_energy_abs_error": 3.419758152362192, - "enthalpy_of_reaction_pred": 12.701317459781421, - "enthalpy_of_reaction_ref": 13.233849524578545, - "enthalpy_of_reaction_abs_error": 0.5325320647971239 - }, - "001414": { - "activation_energy_pred": 52.314114289096324, - "activation_energy_ref": 55.835153471300146, - "activation_energy_abs_error": 3.521039182203822, - "enthalpy_of_reaction_pred": 2.3420869074761868, - "enthalpy_of_reaction_ref": 4.119732515653595, - "enthalpy_of_reaction_abs_error": 1.7776456081774086 - }, - "005888": { - "activation_energy_pred": 85.21593132583075, - "activation_energy_ref": 85.85261644484126, - "activation_energy_abs_error": 0.6366851190105081, - "enthalpy_of_reaction_pred": 17.576911839278182, - "enthalpy_of_reaction_ref": 15.323690810822882, - "enthalpy_of_reaction_abs_error": 2.2532210284553003 - }, - "005286": { - "activation_energy_pred": 96.74620533187408, - "activation_energy_ref": 97.57947303171386, - "activation_energy_abs_error": 0.8332676998397801, - "enthalpy_of_reaction_pred": 53.75539853985538, - "enthalpy_of_reaction_ref": 51.200117159751244, - "enthalpy_of_reaction_abs_error": 2.555281380104134 - }, - "004354": { - "activation_energy_pred": 73.57305698771961, - "activation_energy_ref": 84.42144490932696, - "activation_energy_abs_error": 10.848387921607355, - "enthalpy_of_reaction_pred": -5.13457514331094, - "enthalpy_of_reaction_ref": -5.175027207762469, - "enthalpy_of_reaction_abs_error": 0.04045206445152871 - }, - "001626": { - "activation_energy_pred": 123.18476330666454, - "activation_energy_ref": 125.03085489250952, - "activation_energy_abs_error": 1.846091585844988, - "enthalpy_of_reaction_pred": 120.23463460590574, - "enthalpy_of_reaction_ref": 118.68530675795046, - "enthalpy_of_reaction_abs_error": 1.5493278479552828 - }, - "003171": { - "activation_energy_pred": 77.19878768103081, - "activation_energy_ref": 83.1913593421632, - "activation_energy_abs_error": 5.992571661132388, - "enthalpy_of_reaction_pred": 58.259411823470145, - "enthalpy_of_reaction_ref": 61.86250041110907, - "enthalpy_of_reaction_abs_error": 3.603088587638922 - }, - "008599": { - "activation_energy_pred": 75.81380359633476, - "activation_energy_ref": 80.13199913676362, - "activation_energy_abs_error": 4.31819554042886, - "enthalpy_of_reaction_pred": 58.76611331789172, - "enthalpy_of_reaction_ref": 58.53097592809354, - "enthalpy_of_reaction_abs_error": 0.235137389798183 - }, - "010566": { - "activation_energy_pred": 109.60516325657954, - "activation_energy_ref": 110.57974057178944, - "activation_energy_abs_error": 0.9745773152098991, - "enthalpy_of_reaction_pred": 53.89051893836586, - "enthalpy_of_reaction_ref": 55.856317357043736, - "enthalpy_of_reaction_abs_error": 1.9657984186778776 - }, - "006403": { - "activation_energy_pred": 100.14673536102055, - "activation_energy_ref": 99.02345008982229, - "activation_energy_abs_error": 1.123285271198256, - "enthalpy_of_reaction_pred": 38.396713242749684, - "enthalpy_of_reaction_ref": 41.310756777151255, - "enthalpy_of_reaction_abs_error": 2.9140435344015714 - }, - "004730": { - "activation_energy_pred": 124.01800576411188, - "activation_energy_ref": 125.92933083118987, - "activation_energy_abs_error": 1.9113250670779962, - "enthalpy_of_reaction_pred": 52.35915442192345, - "enthalpy_of_reaction_ref": 48.135408189322334, - "enthalpy_of_reaction_abs_error": 4.2237462326011155 - }, - "000390": { - "activation_energy_pred": 79.74355518628727, - "activation_energy_ref": 81.07036083115963, - "activation_energy_abs_error": 1.3268056448723655, - "enthalpy_of_reaction_pred": 72.5371339325211, - "enthalpy_of_reaction_ref": 71.36308743880363, - "enthalpy_of_reaction_abs_error": 1.1740464937174693 - }, - "001242": { - "activation_energy_pred": 94.0325373285159, - "activation_energy_ref": 93.97380328649888, - "activation_energy_abs_error": 0.05873404201702215, - "enthalpy_of_reaction_pred": 94.26899802591652, - "enthalpy_of_reaction_ref": 89.89692157146055, - "enthalpy_of_reaction_abs_error": 4.372076454455964 - }, - "007989": { - "activation_energy_pred": 86.65721557661891, - "activation_energy_ref": 89.34759364835918, - "activation_energy_abs_error": 2.6903780717402697, - "enthalpy_of_reaction_pred": 96.70116519904695, - "enthalpy_of_reaction_ref": 45.40193660877412, - "enthalpy_of_reaction_abs_error": 51.29922859027283 - }, - "003515": { - "activation_energy_pred": 77.40146827878198, - "activation_energy_ref": 77.25576043367619, - "activation_energy_abs_error": 0.1457078451057896, - "enthalpy_of_reaction_pred": 4.109912121290108, - "enthalpy_of_reaction_ref": 3.511533099139342, - "enthalpy_of_reaction_abs_error": 0.5983790221507661 - }, - "009813": { - "activation_energy_pred": 74.11353858176153, - "activation_energy_ref": 74.40235234424472, - "activation_energy_abs_error": 0.288813762483187, - "enthalpy_of_reaction_pred": 70.53284802127746, - "enthalpy_of_reaction_ref": 70.15506855523563, - "enthalpy_of_reaction_abs_error": 0.37777946604182944 - }, - "006067": { - "activation_energy_pred": 46.042275791667635, - "activation_energy_ref": 46.425368190713925, - "activation_energy_abs_error": 0.38309239904629067, - "enthalpy_of_reaction_pred": 12.228396064980188, - "enthalpy_of_reaction_ref": 13.26497286389349, - "enthalpy_of_reaction_abs_error": 1.036576798913302 - }, - "010102": { - "activation_energy_pred": 96.858805663971, - "activation_energy_ref": 99.21541671434534, - "activation_energy_abs_error": 2.3566110503743403, - "enthalpy_of_reaction_pred": 12.29595626424998, - "enthalpy_of_reaction_ref": 16.390186734875897, - "enthalpy_of_reaction_abs_error": 4.0942304706259165 - }, - "003727": { - "activation_energy_pred": 55.17416272420087, - "activation_energy_ref": 58.992557322082575, - "activation_energy_abs_error": 3.8183945978817064, - "enthalpy_of_reaction_pred": 49.22886518982705, - "enthalpy_of_reaction_ref": 50.61681091765058, - "enthalpy_of_reaction_abs_error": 1.387945727823535 - }, - "006255": { - "activation_energy_pred": 93.53709586733021, - "activation_energy_ref": 94.34235458460171, - "activation_energy_abs_error": 0.8052587172714993, - "enthalpy_of_reaction_pred": 44.37579087674385, - "enthalpy_of_reaction_ref": 44.20046672763419, - "enthalpy_of_reaction_abs_error": 0.175324149109656 - }, - "010330": { - "activation_energy_pred": 96.38588426919887, - "activation_energy_ref": 98.19773286799318, - "activation_energy_abs_error": 1.8118485987943131, - "enthalpy_of_reaction_pred": 86.76981590868672, - "enthalpy_of_reaction_ref": 87.86488921698765, - "enthalpy_of_reaction_abs_error": 1.0950733083009254 - }, - "007387": { - "activation_energy_pred": 100.77729722068761, - "activation_energy_ref": 101.53575590165565, - "activation_energy_abs_error": 0.7584586809680331, - "enthalpy_of_reaction_pred": 68.28084137948463, - "enthalpy_of_reaction_ref": 71.41204892651876, - "enthalpy_of_reaction_abs_error": 3.131207547034137 - }, - "004502": { - "activation_energy_pred": 56.72804730702774, - "activation_energy_ref": 60.90268372930586, - "activation_energy_abs_error": 4.174636422278127, - "enthalpy_of_reaction_pred": 18.196213665767573, - "enthalpy_of_reaction_ref": 20.109530319197802, - "enthalpy_of_reaction_abs_error": 1.913316653430229 - }, - "001070": { - "activation_energy_pred": 80.20521654782351, - "activation_energy_ref": 82.06077562682913, - "activation_energy_abs_error": 1.8555590790056158, - "enthalpy_of_reaction_pred": 74.192358814209, - "enthalpy_of_reaction_ref": 75.35847437588382, - "enthalpy_of_reaction_abs_error": 1.1661155616748147 - }, - "005616": { - "activation_energy_pred": 99.24593270430341, - "activation_energy_ref": 104.43844751661527, - "activation_energy_abs_error": 5.192514812311856, - "enthalpy_of_reaction_pred": 12.29595626424998, - "enthalpy_of_reaction_ref": 13.281961615517503, - "enthalpy_of_reaction_abs_error": 0.9860053512675222 - }, - "000364": { - "activation_energy_pred": 125.21156928429264, - "activation_energy_ref": 127.6438008583209, - "activation_energy_abs_error": 2.4322315740282647, - "enthalpy_of_reaction_pred": 61.1757604246086, - "enthalpy_of_reaction_ref": 61.50102076801704, - "enthalpy_of_reaction_abs_error": 0.3252603434084449 - }, - "011818": { - "activation_energy_pred": 72.7848546630994, - "activation_energy_ref": 74.54846396663925, - "activation_energy_abs_error": 1.7636093035398517, - "enthalpy_of_reaction_pred": 44.859972304751864, - "enthalpy_of_reaction_ref": 42.89527248343802, - "enthalpy_of_reaction_abs_error": 1.9646998213138431 - }, - "002433": { - "activation_energy_pred": 88.84166201917105, - "activation_energy_ref": 93.59833231614903, - "activation_energy_abs_error": 4.756670296977973, - "enthalpy_of_reaction_pred": -5.314735674648546, - "enthalpy_of_reaction_ref": -8.048665260663256, - "enthalpy_of_reaction_abs_error": 2.7339295860147104 - }, - "008109": { - "activation_energy_pred": 74.24865898027201, - "activation_energy_ref": 73.93423456081655, - "activation_energy_abs_error": 0.31442441945546307, - "enthalpy_of_reaction_pred": 17.137770544126397, - "enthalpy_of_reaction_ref": 17.825654827582184, - "enthalpy_of_reaction_abs_error": 0.6878842834557872 - }, - "011024": { - "activation_energy_pred": 26.179577210976277, - "activation_energy_ref": 35.325671092869015, - "activation_energy_abs_error": 9.146093881892739, - "enthalpy_of_reaction_pred": 25.515235251630656, - "enthalpy_of_reaction_ref": 19.478293336404022, - "enthalpy_of_reaction_abs_error": 6.036941915226635 - }, - "006093": { - "activation_energy_pred": 86.47705504526675, - "activation_energy_ref": 88.35044341726461, - "activation_energy_abs_error": 1.8733883719978621, - "enthalpy_of_reaction_pred": 13.264319120222353, - "enthalpy_of_reaction_ref": 14.1755078399583, - "enthalpy_of_reaction_abs_error": 0.9111887197359465 - }, - "007141": { - "activation_energy_pred": 120.36975500438712, - "activation_energy_ref": 125.12279764001141, - "activation_energy_abs_error": 4.753042635624297, - "enthalpy_of_reaction_pred": 75.39718236756744, - "enthalpy_of_reaction_ref": 78.60410078443238, - "enthalpy_of_reaction_abs_error": 3.206918416864937 - }, - "008935": { - "activation_energy_pred": 111.0464475073386, - "activation_energy_ref": 115.86705701905885, - "activation_energy_abs_error": 4.820609511720249, - "enthalpy_of_reaction_pred": 26.438557974790456, - "enthalpy_of_reaction_ref": 29.923630795063218, - "enthalpy_of_reaction_abs_error": 3.4850728202727623 - }, - "002601": { - "activation_energy_pred": 113.18585381704906, - "activation_energy_ref": 119.82079678139417, - "activation_energy_abs_error": 6.6349429643451, - "enthalpy_of_reaction_pred": 33.892699959134916, - "enthalpy_of_reaction_ref": 28.74402051931247, - "enthalpy_of_reaction_abs_error": 5.148679439822445 - }, - "011216": { - "activation_energy_pred": 95.19232074904721, - "activation_energy_ref": 97.82015327762929, - "activation_energy_abs_error": 2.6278325285820756, - "enthalpy_of_reaction_pred": 94.35907829157077, - "enthalpy_of_reaction_ref": 90.51820725828293, - "enthalpy_of_reaction_abs_error": 3.84087103328784 - }, - "007373": { - "activation_energy_pred": 68.75376277425676, - "activation_energy_ref": 65.95736303299782, - "activation_energy_abs_error": 2.796399741258938, - "enthalpy_of_reaction_pred": 7.499182117200689, - "enthalpy_of_reaction_ref": 5.974960442777956, - "enthalpy_of_reaction_abs_error": 1.5242216744227335 - }, - "005424": { - "activation_energy_pred": 47.22457927861251, - "activation_energy_ref": 50.66972759735654, - "activation_energy_abs_error": 3.4451483187440317, - "enthalpy_of_reaction_pred": 14.79568363665021, - "enthalpy_of_reaction_ref": 15.55010814339039, - "enthalpy_of_reaction_abs_error": 0.7544245067401789 - }, - "000156": { - "activation_energy_pred": 145.36702872841852, - "activation_energy_ref": 137.92172645099345, - "activation_energy_abs_error": 7.445302277425071, - "enthalpy_of_reaction_pred": 133.45391359328642, - "enthalpy_of_reaction_ref": 130.05527487467043, - "enthalpy_of_reaction_abs_error": 3.3986387186159845 - }, - "001084": { - "activation_energy_pred": 30.87501105913543, - "activation_energy_ref": 28.972162373451283, - "activation_energy_abs_error": 1.9028486856841482, - "enthalpy_of_reaction_pred": 6.102937999297865, - "enthalpy_of_reaction_ref": 7.8414554903283715, - "enthalpy_of_reaction_abs_error": 1.7385174910305068 - }, - "002265": { - "activation_energy_pred": 61.07442012568936, - "activation_energy_ref": 60.74222228353028, - "activation_energy_abs_error": 0.33219784215907566, - "enthalpy_of_reaction_pred": -13.78228064783616, - "enthalpy_of_reaction_ref": -12.959443845989881, - "enthalpy_of_reaction_abs_error": 0.8228368018462788 - }, - "007717": { - "activation_energy_pred": 65.2856725458987, - "activation_energy_ref": 66.23513548803749, - "activation_energy_abs_error": 0.9494629421387799, - "enthalpy_of_reaction_pred": 62.290503712312784, - "enthalpy_of_reaction_ref": 61.25568264487083, - "enthalpy_of_reaction_abs_error": 1.0348210674419533 - }, - "011672": { - "activation_energy_pred": 67.7403597854427, - "activation_energy_ref": 61.89138216106221, - "activation_energy_abs_error": 5.848977624380495, - "enthalpy_of_reaction_pred": -28.938285347190686, - "enthalpy_of_reaction_ref": -30.56052433620789, - "enthalpy_of_reaction_abs_error": 1.6222389890172053 - }, - "005040": { - "activation_energy_pred": 104.81964914276614, - "activation_energy_ref": 108.94335945232888, - "activation_energy_abs_error": 4.123710309562739, - "enthalpy_of_reaction_pred": -6.71097979255137, - "enthalpy_of_reaction_ref": -5.657910351321334, - "enthalpy_of_reaction_abs_error": 1.0530694412300363 - }, - "004192": { - "activation_energy_pred": 75.47600260004401, - "activation_energy_ref": 79.98001283369376, - "activation_energy_abs_error": 4.504010233649751, - "enthalpy_of_reaction_pred": 60.55645859811921, - "enthalpy_of_reaction_ref": 58.38058713852661, - "enthalpy_of_reaction_abs_error": 2.1758714595925994 - }, - "000532": { - "activation_energy_pred": 58.39453222195152, - "activation_energy_ref": 60.51895592681831, - "activation_energy_abs_error": 2.1244237048667856, - "enthalpy_of_reaction_pred": 51.95379322639201, - "enthalpy_of_reaction_ref": 49.192010548344115, - "enthalpy_of_reaction_abs_error": 2.7617826780478936 - }, - "005272": { - "activation_energy_pred": 67.14357802539598, - "activation_energy_ref": 67.97618656451232, - "activation_energy_abs_error": 0.832608539116336, - "enthalpy_of_reaction_pred": 52.3929345215729, - "enthalpy_of_reaction_ref": 50.84180618840037, - "enthalpy_of_reaction_abs_error": 1.551128333172528 - }, - "000700": { - "activation_energy_pred": 62.35806391152437, - "activation_energy_ref": 63.908453058771556, - "activation_energy_abs_error": 1.5503891472471878, - "enthalpy_of_reaction_pred": 47.14575904616504, - "enthalpy_of_reaction_ref": 49.08843101459206, - "enthalpy_of_reaction_abs_error": 1.942671968427021 - }, - "003185": { - "activation_energy_pred": 77.3902082456043, - "activation_energy_ref": 80.83412517193938, - "activation_energy_abs_error": 3.4439169263350777, - "enthalpy_of_reaction_pred": 17.869672702712705, - "enthalpy_of_reaction_ref": 15.457480532088084, - "enthalpy_of_reaction_abs_error": 2.412192170624621 - }, - "002057": { - "activation_energy_pred": 88.41378075722605, - "activation_energy_ref": 97.55083713994827, - "activation_energy_abs_error": 9.137056382722221, - "enthalpy_of_reaction_pred": 18.43267436316819, - "enthalpy_of_reaction_ref": 14.073763457563473, - "enthalpy_of_reaction_abs_error": 4.358910905604716 - }, - "007525": { - "activation_energy_pred": 58.11303139172378, - "activation_energy_ref": 62.45307710318593, - "activation_energy_abs_error": 4.340045711462153, - "enthalpy_of_reaction_pred": 16.788709514628863, - "enthalpy_of_reaction_ref": 18.528949222614756, - "enthalpy_of_reaction_abs_error": 1.740239707985893 - }, - "010592": { - "activation_energy_pred": 80.75695817510132, - "activation_energy_ref": 83.03408871919964, - "activation_energy_abs_error": 2.277130544098327, - "enthalpy_of_reaction_pred": 42.06748406891711, - "enthalpy_of_reaction_ref": 40.20533280231757, - "enthalpy_of_reaction_abs_error": 1.8621512665995397 - }, - "011440": { - "activation_energy_pred": 75.73498336385819, - "activation_energy_ref": 76.76264336402528, - "activation_energy_abs_error": 1.0276600001670886, - "enthalpy_of_reaction_pred": 24.05143093445804, - "enthalpy_of_reaction_ref": 22.635841388924746, - "enthalpy_of_reaction_abs_error": 1.4155895455332939 - }, - "001873": { - "activation_energy_pred": 130.28984426154057, - "activation_energy_ref": 134.71982747377479, - "activation_energy_abs_error": 4.4299832122342195, - "enthalpy_of_reaction_pred": 96.02556320649455, - "enthalpy_of_reaction_ref": 96.81426767574158, - "enthalpy_of_reaction_abs_error": 0.7887044692470226 - }, - "009222": { - "activation_energy_pred": 58.732333218242275, - "activation_energy_ref": 57.74573294032598, - "activation_energy_abs_error": 0.9866002779162955, - "enthalpy_of_reaction_pred": 41.797243271867046, - "enthalpy_of_reaction_ref": 33.350065768754575, - "enthalpy_of_reaction_abs_error": 8.44717750311247 - }, - "003718": { - "activation_energy_pred": 68.21328118024394, - "activation_energy_ref": 68.57891434957855, - "activation_energy_abs_error": 0.36563316933461465, - "enthalpy_of_reaction_pred": 11.687914470967371, - "enthalpy_of_reaction_ref": 13.273701457597781, - "enthalpy_of_reaction_abs_error": 1.58578698663041 - }, - "009010": { - "activation_energy_pred": 63.43902709960821, - "activation_energy_ref": 60.38757810086827, - "activation_energy_abs_error": 3.051448998739943, - "enthalpy_of_reaction_pred": 22.722747015795903, - "enthalpy_of_reaction_ref": 21.22196495506796, - "enthalpy_of_reaction_abs_error": 1.5007820607279427 - }, - "006864": { - "activation_energy_pred": 92.3773124467989, - "activation_energy_ref": 92.24828106095083, - "activation_energy_abs_error": 0.12903138584806584, - "enthalpy_of_reaction_pred": 27.924882358376635, - "enthalpy_of_reaction_ref": 26.698786495544482, - "enthalpy_of_reaction_abs_error": 1.2260958628321532 - }, - "010901": { - "activation_energy_pred": 111.02392744089593, - "activation_energy_ref": 112.38691928450135, - "activation_energy_abs_error": 1.362991843605414, - "enthalpy_of_reaction_pred": 16.50720868440112, - "enthalpy_of_reaction_ref": 16.294831277191406, - "enthalpy_of_reaction_abs_error": 0.21237740720971487 - }, - "006058": { - "activation_energy_pred": 104.5944484785723, - "activation_energy_ref": 108.73294662273838, - "activation_energy_abs_error": 4.138498144166078, - "enthalpy_of_reaction_pred": 66.04009477089858, - "enthalpy_of_reaction_ref": 68.23787356785033, - "enthalpy_of_reaction_abs_error": 2.197778796951752 - }, - "009474": { - "activation_energy_pred": 59.07013421453303, - "activation_energy_ref": 60.54414572499809, - "activation_energy_abs_error": 1.4740115104650613, - "enthalpy_of_reaction_pred": 34.275541088252794, - "enthalpy_of_reaction_ref": 34.13259007179295, - "enthalpy_of_reaction_abs_error": 0.14295101645984687 - }, - "010559": { - "activation_energy_pred": 52.0213534256618, - "activation_energy_ref": 53.275909262301866, - "activation_energy_abs_error": 1.2545558366400655, - "enthalpy_of_reaction_pred": 30.109328800899675, - "enthalpy_of_reaction_ref": 29.741389374714345, - "enthalpy_of_reaction_abs_error": 0.3679394261853304 - }, - "003972": { - "activation_energy_pred": 56.61544697493082, - "activation_energy_ref": 57.962240580964135, - "activation_energy_abs_error": 1.3467936060333159, - "enthalpy_of_reaction_pred": 32.35007540951483, - "enthalpy_of_reaction_ref": 33.702647014084505, - "enthalpy_of_reaction_abs_error": 1.3525716045696754 - }, - "001619": { - "activation_energy_pred": 79.78859531908529, - "activation_energy_ref": 78.64677945917356, - "activation_energy_abs_error": 1.1418158599117305, - "enthalpy_of_reaction_pred": -6.7560199254076, - "enthalpy_of_reaction_ref": -6.725927295570727, - "enthalpy_of_reaction_abs_error": 0.03009262983687222 - }, - "004159": { - "activation_energy_pred": 59.37415511117433, - "activation_energy_ref": 61.32361562579172, - "activation_energy_abs_error": 1.9494605146173853, - "enthalpy_of_reaction_pred": 14.79568363665021, - "enthalpy_of_reaction_ref": 12.90039332411834, - "enthalpy_of_reaction_abs_error": 1.8952903125318699 - }, - "004965": { - "activation_energy_pred": 106.64377452261397, - "activation_energy_ref": 98.63844310934655, - "activation_energy_abs_error": 8.005331413267413, - "enthalpy_of_reaction_pred": 78.84275252954103, - "enthalpy_of_reaction_ref": 69.5239058068546, - "enthalpy_of_reaction_abs_error": 9.31884672268643 - }, - "008794": { - "activation_energy_pred": 103.34458479235764, - "activation_energy_ref": 107.88551274203928, - "activation_energy_abs_error": 4.540927949681645, - "enthalpy_of_reaction_pred": 25.785476048651617, - "enthalpy_of_reaction_ref": 26.002854668913642, - "enthalpy_of_reaction_abs_error": 0.21737862026202492 - }, - "009646": { - "activation_energy_pred": 96.81376553114387, - "activation_energy_ref": 101.20118518153322, - "activation_energy_abs_error": 4.387419650389347, - "enthalpy_of_reaction_pred": 67.69531965261558, - "enthalpy_of_reaction_ref": 59.08606419968419, - "enthalpy_of_reaction_abs_error": 8.609255452931393 - }, - "008552": { - "activation_energy_pred": 153.02385131057235, - "activation_energy_ref": 157.99259974065353, - "activation_energy_abs_error": 4.9687484300811775, - "enthalpy_of_reaction_pred": 107.26307634913246, - "enthalpy_of_reaction_ref": 117.47142166507547, - "enthalpy_of_reaction_abs_error": 10.208345315943006 - }, - "002068": { - "activation_energy_pred": 94.44915855722502, - "activation_energy_ref": 94.89927593676839, - "activation_energy_abs_error": 0.4501173795433715, - "enthalpy_of_reaction_pred": 67.77413988506305, - "enthalpy_of_reaction_ref": 65.80834271595813, - "enthalpy_of_reaction_abs_error": 1.965797169104917 - }, - "009480": { - "activation_energy_pred": 70.87064901756821, - "activation_energy_ref": 72.66870374578866, - "activation_energy_abs_error": 1.7980547282204498, - "enthalpy_of_reaction_pred": 9.503468028415227, - "enthalpy_of_reaction_ref": 13.638532754179323, - "enthalpy_of_reaction_abs_error": 4.135064725764096 - }, - "003986": { - "activation_energy_pred": 84.08992800494889, - "activation_energy_ref": 86.58335515391082, - "activation_energy_abs_error": 2.4934271489619277, - "enthalpy_of_reaction_pred": 9.503468028415227, - "enthalpy_of_reaction_ref": 10.318948834756156, - "enthalpy_of_reaction_abs_error": 0.8154808063409291 - }, - "002854": { - "activation_energy_pred": 90.78964776432258, - "activation_energy_ref": 92.53528568605543, - "activation_energy_abs_error": 1.7456379217328504, - "enthalpy_of_reaction_pred": 28.30772348746541, - "enthalpy_of_reaction_ref": 27.108678429969586, - "enthalpy_of_reaction_abs_error": 1.1990450574958231 - }, - "005843": { - "activation_energy_pred": 41.77472320545348, - "activation_energy_ref": 43.928718425973784, - "activation_energy_abs_error": 2.153995220520301, - "enthalpy_of_reaction_pred": 6.947440489966539, - "enthalpy_of_reaction_ref": 10.66818231716752, - "enthalpy_of_reaction_abs_error": 3.720741827200982 - }, - "004991": { - "activation_energy_pred": 85.46365205646725, - "activation_energy_ref": 89.77072477724869, - "activation_energy_abs_error": 4.307072720781434, - "enthalpy_of_reaction_pred": 58.1017713585461, - "enthalpy_of_reaction_ref": 54.936933619261254, - "enthalpy_of_reaction_abs_error": 3.164837739284849 - }, - "003388": { - "activation_energy_pred": 136.55042272576247, - "activation_energy_ref": 139.37022835423704, - "activation_energy_abs_error": 2.819805628474569, - "enthalpy_of_reaction_pred": 108.25395927150385, - "enthalpy_of_reaction_ref": 101.35630294508883, - "enthalpy_of_reaction_abs_error": 6.897656326415017 - }, - "008760": { - "activation_energy_pred": 61.77254218465532, - "activation_energy_ref": 59.80589302943554, - "activation_energy_abs_error": 1.966649155219784, - "enthalpy_of_reaction_pred": 23.060548012057552, - "enthalpy_of_reaction_ref": 23.732277106522815, - "enthalpy_of_reaction_abs_error": 0.6717290944652632 - }, - "007728": { - "activation_energy_pred": 152.55092991580022, - "activation_energy_ref": 149.96543860138627, - "activation_energy_abs_error": 2.5854913144139573, - "enthalpy_of_reaction_pred": 92.85023384157103, - "enthalpy_of_reaction_ref": 90.22774536980432, - "enthalpy_of_reaction_abs_error": 2.622488471766701 - }, - "000955": { - "activation_energy_pred": 101.07005808415124, - "activation_energy_ref": 104.36334768752567, - "activation_energy_abs_error": 3.2932896033744328, - "enthalpy_of_reaction_pred": 19.851438547484577, - "enthalpy_of_reaction_ref": 19.728929521807004, - "enthalpy_of_reaction_abs_error": 0.12250902567757294 - }, - "001887": { - "activation_energy_pred": 110.66360637824982, - "activation_energy_ref": 109.81117778929183, - "activation_energy_abs_error": 0.8524285889579915, - "enthalpy_of_reaction_pred": 75.27332200229284, - "enthalpy_of_reaction_ref": 73.7760977865837, - "enthalpy_of_reaction_abs_error": 1.4972242157091387 - }, - "000169": { - "activation_energy_pred": 101.07005808415124, - "activation_energy_ref": 105.91834453350748, - "activation_energy_abs_error": 4.848286449356237, - "enthalpy_of_reaction_pred": 56.14252558015869, - "enthalpy_of_reaction_ref": 59.27676005481044, - "enthalpy_of_reaction_abs_error": 3.1342344746517483 - }, - "008304": { - "activation_energy_pred": 104.9660295744543, - "activation_energy_ref": 106.03830068345997, - "activation_energy_abs_error": 1.0722711090056691, - "enthalpy_of_reaction_pred": 53.282477145054145, - "enthalpy_of_reaction_ref": 54.73673626699019, - "enthalpy_of_reaction_abs_error": 1.4542591219360474 - }, - "011229": { - "activation_energy_pred": 101.43037914685556, - "activation_energy_ref": 106.89904642410693, - "activation_energy_abs_error": 5.46866727725137, - "enthalpy_of_reaction_pred": 54.138239668973256, - "enthalpy_of_reaction_ref": 54.00381282099988, - "enthalpy_of_reaction_abs_error": 0.1344268479733728 - }, - "011827": { - "activation_energy_pred": 101.1601383498055, - "activation_energy_ref": 108.69675765067223, - "activation_energy_abs_error": 7.536619300866732, - "enthalpy_of_reaction_pred": 54.99400219283416, - "enthalpy_of_reaction_ref": 54.82817757167504, - "enthalpy_of_reaction_abs_error": 0.16582462115911767 - }, - "006890": { - "activation_energy_pred": 66.23151533544296, - "activation_energy_ref": 66.97047754377127, - "activation_energy_abs_error": 0.738962208328303, - "enthalpy_of_reaction_pred": 61.322140856296755, - "enthalpy_of_reaction_ref": 62.341219715744955, - "enthalpy_of_reaction_abs_error": 1.0190788594482 - }, - "007942": { - "activation_energy_pred": 99.67381396621931, - "activation_energy_ref": 99.46211672126083, - "activation_energy_abs_error": 0.2116972449584864, - "enthalpy_of_reaction_pred": -1.0134029888140503, - "enthalpy_of_reaction_ref": -2.228173924871953, - "enthalpy_of_reaction_abs_error": 1.2147709360579029 - }, - "008136": { - "activation_energy_pred": 91.31886932512862, - "activation_energy_ref": 92.56607349604019, - "activation_energy_abs_error": 1.2472041709115729, - "enthalpy_of_reaction_pred": 73.8883379175677, - "enthalpy_of_reaction_ref": 75.83908788059489, - "enthalpy_of_reaction_abs_error": 1.9507499630271923 - }, - "005629": { - "activation_energy_pred": 69.62078533135355, - "activation_energy_ref": 72.53100871940842, - "activation_energy_abs_error": 2.910223388054874, - "enthalpy_of_reaction_pred": 39.815477427095175, - "enthalpy_of_reaction_ref": 34.01344610733213, - "enthalpy_of_reaction_abs_error": 5.802031319763046 - }, - "001289": { - "activation_energy_pred": 80.17143644820317, - "activation_energy_ref": 81.32045033035683, - "activation_energy_abs_error": 1.1490138821536675, - "enthalpy_of_reaction_pred": 37.878751715121325, - "enthalpy_of_reaction_ref": 37.924015980475815, - "enthalpy_of_reaction_abs_error": 0.04526426535448991 - }, - "005275": { - "activation_energy_pred": 100.55209655652288, - "activation_energy_ref": 102.88961457044934, - "activation_energy_abs_error": 2.3375180139264558, - "enthalpy_of_reaction_pred": 71.65885134218843, - "enthalpy_of_reaction_ref": 66.54529000361799, - "enthalpy_of_reaction_abs_error": 5.113561338570435 - }, - "000707": { - "activation_energy_pred": 56.05244531450444, - "activation_energy_ref": 59.371045859879814, - "activation_energy_abs_error": 3.318600545375375, - "enthalpy_of_reaction_pred": 12.29595626424998, - "enthalpy_of_reaction_ref": 13.322584192821523, - "enthalpy_of_reaction_abs_error": 1.0266279285715427 - }, - "003182": { - "activation_energy_pred": 68.86636310635367, - "activation_energy_ref": 70.31402793162852, - "activation_energy_abs_error": 1.4476648252748419, - "enthalpy_of_reaction_pred": -5.697576803766424, - "enthalpy_of_reaction_ref": -6.2388552126067225, - "enthalpy_of_reaction_abs_error": 0.5412784088402987 - }, - "002050": { - "activation_energy_pred": 128.16169798505143, - "activation_energy_ref": 132.43682873839862, - "activation_energy_abs_error": 4.2751307533471845, - "enthalpy_of_reaction_pred": 95.10224048336386, - "enthalpy_of_reaction_ref": 98.28415641890024, - "enthalpy_of_reaction_abs_error": 3.181915935536381 - }, - "010595": { - "activation_energy_pred": 98.41269024682697, - "activation_energy_ref": 101.9192351475649, - "activation_energy_abs_error": 3.5065449007379357, - "enthalpy_of_reaction_pred": 67.49263905486441, - "enthalpy_of_reaction_ref": 61.687963426316855, - "enthalpy_of_reaction_abs_error": 5.804675628547557 - }, - "007522": { - "activation_energy_pred": 131.88876897722366, - "activation_energy_ref": 134.24794300209032, - "activation_energy_abs_error": 2.359174024866661, - "enthalpy_of_reaction_pred": 37.09054939050111, - "enthalpy_of_reaction_ref": 38.53300530594424, - "enthalpy_of_reaction_abs_error": 1.4424559154431336 - }, - "011447": { - "activation_energy_pred": 58.43957235480775, - "activation_energy_ref": 58.67136930784909, - "activation_energy_abs_error": 0.2317969530413393, - "enthalpy_of_reaction_pred": 30.94257125837612, - "enthalpy_of_reaction_ref": 32.0883470736444, - "enthalpy_of_reaction_abs_error": 1.14577581526828 - }, - "008758": { - "activation_energy_pred": 72.7172944638296, - "activation_energy_ref": 72.00586977961939, - "activation_energy_abs_error": 0.7114246842102148, - "enthalpy_of_reaction_pred": 7.138861054496374, - "enthalpy_of_reaction_ref": 9.65437045507133, - "enthalpy_of_reaction_abs_error": 2.515509400574956 - }, - "002262": { - "activation_energy_pred": 63.686747830186505, - "activation_energy_ref": 65.14575636512018, - "activation_energy_abs_error": 1.4590085349336732, - "enthalpy_of_reaction_pred": 50.703929540206445, - "enthalpy_of_reaction_ref": 51.71586046327138, - "enthalpy_of_reaction_abs_error": 1.0119309230649378 - }, - "007710": { - "activation_energy_pred": 99.47113336846814, - "activation_energy_ref": 102.22380244449596, - "activation_energy_abs_error": 2.7526690760278143, - "enthalpy_of_reaction_pred": -12.611237194098067, - "enthalpy_of_reaction_ref": -12.906944773771102, - "enthalpy_of_reaction_abs_error": 0.29570757967303507 - }, - "011675": { - "activation_energy_pred": 80.21647658103029, - "activation_energy_ref": 84.49439533022814, - "activation_energy_abs_error": 4.277918749197852, - "enthalpy_of_reaction_pred": -13.196758920967113, - "enthalpy_of_reaction_ref": -13.564031443645945, - "enthalpy_of_reaction_abs_error": 0.3672725226788316 - }, - "005047": { - "activation_energy_pred": 82.06312202732079, - "activation_energy_ref": 85.31302062858595, - "activation_energy_abs_error": 3.2498986012651585, - "enthalpy_of_reaction_pred": 24.92971352476161, - "enthalpy_of_reaction_ref": 26.384000834688777, - "enthalpy_of_reaction_abs_error": 1.4542873099271674 - }, - "004195": { - "activation_energy_pred": 70.35268748996896, - "activation_energy_ref": 71.48536173414323, - "activation_energy_abs_error": 1.132674244174268, - "enthalpy_of_reaction_pred": -5.34851577426889, - "enthalpy_of_reaction_ref": -4.182349613023689, - "enthalpy_of_reaction_abs_error": 1.1661661612452008 - }, - "000535": { - "activation_energy_pred": 118.39361917621864, - "activation_energy_ref": 121.30232086751494, - "activation_energy_abs_error": 2.908701691296301, - "enthalpy_of_reaction_pred": 23.944460618979065, - "enthalpy_of_reaction_ref": 25.050069669712684, - "enthalpy_of_reaction_abs_error": 1.1056090507336194 - }, - "002606": { - "activation_energy_pred": 76.83846661832649, - "activation_energy_ref": 78.10539273099857, - "activation_energy_abs_error": 1.2669261126720812, - "enthalpy_of_reaction_pred": 4.12117215449689, - "enthalpy_of_reaction_ref": 4.530147918558214, - "enthalpy_of_reaction_abs_error": 0.4089757640613243 - }, - "011211": { - "activation_energy_pred": 70.62292828696081, - "activation_energy_ref": 71.62920829840004, - "activation_energy_abs_error": 1.0062800114392303, - "enthalpy_of_reaction_pred": 67.03097769329906, - "enthalpy_of_reaction_ref": 66.34315866726683, - "enthalpy_of_reaction_abs_error": 0.6878190260322299 - }, - "007374": { - "activation_energy_pred": 106.67755462223431, - "activation_energy_ref": 107.49164978350746, - "activation_energy_abs_error": 0.8140951612731442, - "enthalpy_of_reaction_pred": 29.974208402389195, - "enthalpy_of_reaction_ref": 32.174742449395126, - "enthalpy_of_reaction_abs_error": 2.200534047005931 - }, - "005423": { - "activation_energy_pred": 136.04372123137, - "activation_energy_ref": 139.24408665535157, - "activation_energy_abs_error": 3.200365423981566, - "enthalpy_of_reaction_pred": 105.66415163344936, - "enthalpy_of_reaction_ref": 108.12386932049412, - "enthalpy_of_reaction_abs_error": 2.4597176870447583 - }, - "000151": { - "activation_energy_pred": 67.35751865635393, - "activation_energy_ref": 65.91606105113169, - "activation_energy_abs_error": 1.44145760522224, - "enthalpy_of_reaction_pred": 61.89640254995902, - "enthalpy_of_reaction_ref": 56.51605286978884, - "enthalpy_of_reaction_abs_error": 5.380349680170184 - }, - "001083": { - "activation_energy_pred": 48.01278160326183, - "activation_energy_ref": 48.22503166194656, - "activation_energy_abs_error": 0.2122500586847309, - "enthalpy_of_reaction_pred": 21.48414336281712, - "enthalpy_of_reaction_ref": 25.627123784157448, - "enthalpy_of_reaction_abs_error": 4.142980421340326 - }, - "005611": { - "activation_energy_pred": 119.46895234769909, - "activation_energy_ref": 120.34834447895992, - "activation_energy_abs_error": 0.879392131260829, - "enthalpy_of_reaction_pred": 72.62721419817535, - "enthalpy_of_reaction_ref": 75.28132102210657, - "enthalpy_of_reaction_abs_error": 2.6541068239312153 - }, - "000363": { - "activation_energy_pred": 113.27593408271787, - "activation_energy_ref": 117.17630152293714, - "activation_energy_abs_error": 3.90036744021927, - "enthalpy_of_reaction_pred": 23.56724950647913, - "enthalpy_of_reaction_ref": 23.773710802663118, - "enthalpy_of_reaction_abs_error": 0.20646129618398845 - }, - "002434": { - "activation_energy_pred": 68.58486227615504, - "activation_energy_ref": 66.21948885364691, - "activation_energy_abs_error": 2.365373422508128, - "enthalpy_of_reaction_pred": -11.507753939600661, - "enthalpy_of_reaction_ref": -9.640088026266312, - "enthalpy_of_reaction_abs_error": 1.8676659133343492 - }, - "006094": { - "activation_energy_pred": 77.72800924186595, - "activation_energy_ref": 80.83660088498436, - "activation_energy_abs_error": 3.108591643118416, - "enthalpy_of_reaction_pred": 48.75594379505492, - "enthalpy_of_reaction_ref": 49.0995724448876, - "enthalpy_of_reaction_abs_error": 0.3436286498326808 - }, - "011023": { - "activation_energy_pred": 56.840647639124654, - "activation_energy_ref": 58.79228943778435, - "activation_energy_abs_error": 1.9516417986596934, - "enthalpy_of_reaction_pred": 49.42028575440054, - "enthalpy_of_reaction_ref": 46.085476190492045, - "enthalpy_of_reaction_abs_error": 3.334809563908493 - }, - "008932": { - "activation_energy_pred": 104.38050784761435, - "activation_energy_ref": 108.8754746641498, - "activation_energy_abs_error": 4.494966816535452, - "enthalpy_of_reaction_pred": 19.209616654581623, - "enthalpy_of_reaction_ref": 22.200684166891733, - "enthalpy_of_reaction_abs_error": 2.99106751231011 - }, - "007146": { - "activation_energy_pred": 68.70872264142963, - "activation_energy_ref": 70.28845861574518, - "activation_energy_abs_error": 1.579735974315554, - "enthalpy_of_reaction_pred": 51.03047050326131, - "enthalpy_of_reaction_ref": 49.53022985937423, - "enthalpy_of_reaction_abs_error": 1.5002406438870821 - }, - "003720": { - "activation_energy_pred": 106.81267502074479, - "activation_energy_ref": 103.12123521143803, - "activation_energy_abs_error": 3.6914398093067575, - "enthalpy_of_reaction_pred": 41.40314210957149, - "enthalpy_of_reaction_ref": 36.95749655648251, - "enthalpy_of_reaction_abs_error": 4.44564555308898 - }, - "006252": { - "activation_energy_pred": 63.10122610334656, - "activation_energy_ref": 64.08476947207237, - "activation_energy_abs_error": 0.9835433687258046, - "enthalpy_of_reaction_pred": 2.1731864093453623, - "enthalpy_of_reaction_ref": 4.1162136309430934, - "enthalpy_of_reaction_abs_error": 1.9430272215977311 - }, - "007380": { - "activation_energy_pred": 77.96446993923746, - "activation_energy_ref": 81.53525534964865, - "activation_energy_abs_error": 3.5707854104111902, - "enthalpy_of_reaction_pred": 7.76942291422165, - "enthalpy_of_reaction_ref": 7.687893008987885, - "enthalpy_of_reaction_abs_error": 0.08152990523376502 - }, - "010337": { - "activation_energy_pred": 104.1102670505934, - "activation_energy_ref": 107.30243390941177, - "activation_energy_abs_error": 3.192166858818382, - "enthalpy_of_reaction_pred": 80.08135618254892, - "enthalpy_of_reaction_ref": 79.62533570680534, - "enthalpy_of_reaction_abs_error": 0.4560204757435713 - }, - "000999": { - "activation_energy_pred": 98.13118941659923, - "activation_energy_ref": 98.26529216699419, - "activation_energy_abs_error": 0.134102750394959, - "enthalpy_of_reaction_pred": -4.188732353737578, - "enthalpy_of_reaction_ref": -3.2539215187134687, - "enthalpy_of_reaction_abs_error": 0.9348108350241091 - }, - "004505": { - "activation_energy_pred": 65.47709311044309, - "activation_energy_ref": 67.23954079521354, - "activation_energy_abs_error": 1.76244768477045, - "enthalpy_of_reaction_pred": 2.8375283686618786, - "enthalpy_of_reaction_ref": 3.429997595900204, - "enthalpy_of_reaction_abs_error": 0.5924692272383254 - }, - "001077": { - "activation_energy_pred": 90.09152570535662, - "activation_energy_ref": 92.27139028874808, - "activation_energy_abs_error": 2.1798645833914634, - "enthalpy_of_reaction_pred": 98.82931147553609, - "enthalpy_of_reaction_ref": 86.18839336352539, - "enthalpy_of_reaction_abs_error": 12.640918112010695 - }, - "004737": { - "activation_energy_pred": 70.5103279548639, - "activation_energy_ref": 73.00694389009732, - "activation_energy_abs_error": 2.4966159352334216, - "enthalpy_of_reaction_pred": 16.372088285919745, - "enthalpy_of_reaction_ref": 17.6419791089138, - "enthalpy_of_reaction_abs_error": 1.269890822994057 - }, - "000397": { - "activation_energy_pred": 73.37037638996844, - "activation_energy_ref": 76.50996338028926, - "activation_energy_abs_error": 3.1395869903208222, - "enthalpy_of_reaction_pred": 8.309904508263571, - "enthalpy_of_reaction_ref": 10.186799297691323, - "enthalpy_of_reaction_abs_error": 1.8768947894277517 - }, - "001245": { - "activation_energy_pred": 99.9890948960674, - "activation_energy_ref": 102.3403551086376, - "activation_energy_abs_error": 2.351260212570196, - "enthalpy_of_reaction_pred": 59.4529753436218, - "enthalpy_of_reaction_ref": 61.0188130128372, - "enthalpy_of_reaction_abs_error": 1.565837669215398 - }, - "009028": { - "activation_energy_pred": 75.39718236759654, - "activation_energy_ref": 82.29169584182091, - "activation_energy_abs_error": 6.894513474224368, - "enthalpy_of_reaction_pred": -4.616613615682581, - "enthalpy_of_reaction_ref": -4.936073052027496, - "enthalpy_of_reaction_abs_error": 0.31945943634491414 - }, - "010939": { - "activation_energy_pred": 62.042782981705386, - "activation_energy_ref": 60.74193777071196, - "activation_energy_abs_error": 1.3008452109934296, - "enthalpy_of_reaction_pred": 53.77791860626894, - "enthalpy_of_reaction_ref": 49.734730169409886, - "enthalpy_of_reaction_abs_error": 4.0431884368590545 - }, - "003512": { - "activation_energy_pred": 83.51566631128662, - "activation_energy_ref": 88.92595618023188, - "activation_energy_abs_error": 5.410289868945256, - "enthalpy_of_reaction_pred": 17.20533074339619, - "enthalpy_of_reaction_ref": 17.263627179985633, - "enthalpy_of_reaction_abs_error": 0.058296436589444056 - }, - "006060": { - "activation_energy_pred": 111.75582959948224, - "activation_energy_ref": 112.13032389283762, - "activation_energy_abs_error": 0.374494293355383, - "enthalpy_of_reaction_pred": 40.637459851335734, - "enthalpy_of_reaction_ref": 36.34693368841545, - "enthalpy_of_reaction_abs_error": 4.290526162920287 - }, - "009814": { - "activation_energy_pred": 89.04434261692222, - "activation_energy_ref": 101.44869856612058, - "activation_energy_abs_error": 12.404355949198361, - "enthalpy_of_reaction_pred": 9.886309157504002, - "enthalpy_of_reaction_ref": 10.25037121339119, - "enthalpy_of_reaction_abs_error": 0.36406205588718876 - }, - "010105": { - "activation_energy_pred": 69.49692496604985, - "activation_energy_ref": 72.16758505202597, - "activation_energy_abs_error": 2.670660085976124, - "enthalpy_of_reaction_pred": 65.105512014532, - "enthalpy_of_reaction_ref": 67.19235748099163, - "enthalpy_of_reaction_abs_error": 2.0868454664596356 - }, - "005281": { - "activation_energy_pred": 120.14455434022238, - "activation_energy_ref": 119.75763425286277, - "activation_energy_abs_error": 0.3869200873596128, - "enthalpy_of_reaction_pred": 110.38210554799298, - "enthalpy_of_reaction_ref": 76.79919622876332, - "enthalpy_of_reaction_abs_error": 33.58290931922966 - }, - "004353": { - "activation_energy_pred": 90.05774560570717, - "activation_energy_ref": 95.78460511323647, - "activation_energy_abs_error": 5.726859507529298, - "enthalpy_of_reaction_pred": 2.161926376109477, - "enthalpy_of_reaction_ref": 1.2255376296816394, - "enthalpy_of_reaction_abs_error": 0.9363887464278378 - }, - "001621": { - "activation_energy_pred": 104.51562824609573, - "activation_energy_ref": 107.36595656556892, - "activation_energy_abs_error": 2.850328319473192, - "enthalpy_of_reaction_pred": 53.89051893836586, - "enthalpy_of_reaction_ref": 52.647486220201245, - "enthalpy_of_reaction_abs_error": 1.2430327181646135 - }, - "003176": { - "activation_energy_pred": 67.83044005112606, - "activation_energy_ref": 71.21605777007062, - "activation_energy_abs_error": 3.385617718944559, - "enthalpy_of_reaction_pred": 64.29478962349822, - "enthalpy_of_reaction_ref": 65.65079906370374, - "enthalpy_of_reaction_abs_error": 1.3560094402055256 - }, - "010561": { - "activation_energy_pred": 124.96384855368524, - "activation_energy_ref": 129.86557355927653, - "activation_energy_abs_error": 4.901725005591288, - "enthalpy_of_reaction_pred": 88.45882089005318, - "enthalpy_of_reaction_ref": 91.791161886591, - "enthalpy_of_reaction_abs_error": 3.3323409965378232 - }, - "006404": { - "activation_energy_pred": 68.6636825086025, - "activation_energy_ref": 68.42120428176713, - "activation_energy_abs_error": 0.2424782268353738, - "enthalpy_of_reaction_pred": 53.395077477180166, - "enthalpy_of_reaction_ref": 52.29870197182754, - "enthalpy_of_reaction_abs_error": 1.0963755053526256 - }, - "002898": { - "activation_energy_pred": 67.36877868956071, - "activation_energy_ref": 69.71078872631188, - "activation_energy_abs_error": 2.3420100367511623, - "enthalpy_of_reaction_pred": 54.64494116336573, - "enthalpy_of_reaction_ref": 55.481476029759506, - "enthalpy_of_reaction_abs_error": 0.8365348663937766 - }, - "003344": { - "activation_energy_pred": 45.344153732730774, - "activation_energy_ref": 46.57283617477515, - "activation_energy_abs_error": 1.2286824420443736, - "enthalpy_of_reaction_pred": 15.1109645665274, - "enthalpy_of_reaction_ref": 16.838295124471188, - "enthalpy_of_reaction_abs_error": 1.7273305579437874 - }, - "002296": { - "activation_energy_pred": 98.27756984831649, - "activation_energy_ref": 99.3786060064449, - "activation_energy_abs_error": 1.1010361581284087, - "enthalpy_of_reaction_pred": 95.22610084866756, - "enthalpy_of_reaction_ref": 94.87551817795611, - "enthalpy_of_reaction_abs_error": 0.35058267071144655 - }, - "010753": { - "activation_energy_pred": 91.36390945798485, - "activation_energy_ref": 86.72632615428302, - "activation_energy_abs_error": 4.637583303701831, - "enthalpy_of_reaction_pred": 55.51196372046252, - "enthalpy_of_reaction_ref": 60.34204519932973, - "enthalpy_of_reaction_abs_error": 4.830081478867214 - }, - "011681": { - "activation_energy_pred": 95.46256154606817, - "activation_energy_ref": 97.93949064059416, - "activation_energy_abs_error": 2.4769290945259854, - "enthalpy_of_reaction_pred": 89.1231628493988, - "enthalpy_of_reaction_ref": 90.19936186238192, - "enthalpy_of_reaction_abs_error": 1.0761990129831247 - }, - "006636": { - "activation_energy_pred": 65.84867420632509, - "activation_energy_ref": 67.87538394826697, - "activation_energy_abs_error": 2.026709741941886, - "enthalpy_of_reaction_pred": 33.937740091991145, - "enthalpy_of_reaction_ref": 29.886062619945733, - "enthalpy_of_reaction_abs_error": 4.051677472045412 - }, - "004161": { - "activation_energy_pred": 108.15261897264281, - "activation_energy_ref": 112.45354792420403, - "activation_energy_abs_error": 4.300928951561218, - "enthalpy_of_reaction_pred": 64.08084899254027, - "enthalpy_of_reaction_ref": 59.022914033033885, - "enthalpy_of_reaction_abs_error": 5.057934959506383 - }, - "001413": { - "activation_energy_pred": 56.277645978698274, - "activation_energy_ref": 57.68293857155368, - "activation_energy_abs_error": 1.4052925928554032, - "enthalpy_of_reaction_pred": 31.685733450198313, - "enthalpy_of_reaction_ref": 32.80295734657557, - "enthalpy_of_reaction_abs_error": 1.1172238963772543 - }, - "006897": { - "activation_energy_pred": 90.64326733260532, - "activation_energy_ref": 89.69921674951911, - "activation_energy_abs_error": 0.9440505830862094, - "enthalpy_of_reaction_pred": 59.94841680480749, - "enthalpy_of_reaction_ref": 59.854861921747215, - "enthalpy_of_reaction_abs_error": 0.09355488306027837 - }, - "011820": { - "activation_energy_pred": 75.44222250042367, - "activation_energy_ref": 77.4213099143526, - "activation_energy_abs_error": 1.9790874139289372, - "enthalpy_of_reaction_pred": 36.34738719870802, - "enthalpy_of_reaction_ref": 29.542069782677572, - "enthalpy_of_reaction_abs_error": 6.805317416030448 - }, - "008131": { - "activation_energy_pred": 91.99447131768102, - "activation_energy_ref": 92.398261969327, - "activation_energy_abs_error": 0.40379065164597705, - "enthalpy_of_reaction_pred": -2.7474481030076277, - "enthalpy_of_reaction_ref": -4.357047867699293, - "enthalpy_of_reaction_abs_error": 1.6095997646916658 - }, - "007945": { - "activation_energy_pred": 45.37793383235112, - "activation_energy_ref": 40.11189576657489, - "activation_energy_abs_error": 5.266038065776229, - "enthalpy_of_reaction_pred": -0.5404815940419212, - "enthalpy_of_reaction_ref": -2.1455449236091226, - "enthalpy_of_reaction_abs_error": 1.6050633295672014 - }, - "007179": { - "activation_energy_pred": 78.15589050381095, - "activation_energy_ref": 81.37303066503955, - "activation_energy_abs_error": 3.217140161228599, - "enthalpy_of_reaction_pred": 50.63636934096576, - "enthalpy_of_reaction_ref": 51.876816198200686, - "enthalpy_of_reaction_abs_error": 1.2404468572349288 - }, - "000952": { - "activation_energy_pred": 83.63952667659032, - "activation_energy_ref": 98.17621895746561, - "activation_energy_abs_error": 14.536692280875286, - "enthalpy_of_reaction_pred": 16.833749647485092, - "enthalpy_of_reaction_ref": 17.461361934096203, - "enthalpy_of_reaction_abs_error": 0.6276122866111109 - }, - "001880": { - "activation_energy_pred": 95.66524214381934, - "activation_energy_ref": 96.31501356358058, - "activation_energy_abs_error": 0.6497714197612368, - "enthalpy_of_reaction_pred": 61.81758231751155, - "enthalpy_of_reaction_ref": 49.20814061604324, - "enthalpy_of_reaction_abs_error": 12.609441701468313 - }, - "002639": { - "activation_energy_pred": 79.69851505343104, - "activation_energy_ref": 83.97297482326394, - "activation_energy_abs_error": 4.274459769832902, - "enthalpy_of_reaction_pred": 12.892738024325809, - "enthalpy_of_reaction_ref": 4.462801470741397, - "enthalpy_of_reaction_abs_error": 8.429936553584412 - }, - "008303": { - "activation_energy_pred": 72.2894132018846, - "activation_energy_ref": 71.86617927326006, - "activation_energy_abs_error": 0.42323392862454057, - "enthalpy_of_reaction_pred": 9.706148626166396, - "enthalpy_of_reaction_ref": 1.8271149389620405, - "enthalpy_of_reaction_abs_error": 7.879033687204355 - }, - "006299": { - "activation_energy_pred": 127.00191456452012, - "activation_energy_ref": 133.86042824291508, - "activation_energy_abs_error": 6.8585136783949565, - "enthalpy_of_reaction_pred": 63.6304476641526, - "enthalpy_of_reaction_ref": 66.41802594135515, - "enthalpy_of_reaction_abs_error": 2.787578277202556 - }, - "005078": { - "activation_energy_pred": 96.25076387068839, - "activation_energy_ref": 97.41971220023697, - "activation_energy_abs_error": 1.1689483295485843, - "enthalpy_of_reaction_pred": 23.105588144884678, - "enthalpy_of_reaction_ref": 23.493655593629228, - "enthalpy_of_reaction_abs_error": 0.38806744874455035 - }, - "005844": { - "activation_energy_pred": 106.59873438977229, - "activation_energy_ref": 107.0179923465912, - "activation_energy_abs_error": 0.4192579568189103, - "enthalpy_of_reaction_pred": 76.96232698363019, - "enthalpy_of_reaction_ref": 79.07243367812771, - "enthalpy_of_reaction_abs_error": 2.1101066944975173 - }, - "004996": { - "activation_energy_pred": 56.08622541412478, - "activation_energy_ref": 56.34862236681511, - "activation_energy_abs_error": 0.2623969526903238, - "enthalpy_of_reaction_pred": 33.678759328176966, - "enthalpy_of_reaction_ref": 33.67721857409924, - "enthalpy_of_reaction_abs_error": 0.0015407540777232498 - }, - "008767": { - "activation_energy_pred": 79.7210351198446, - "activation_energy_ref": 81.37125142471632, - "activation_energy_abs_error": 1.6502163048717193, - "enthalpy_of_reaction_pred": 26.596198439685395, - "enthalpy_of_reaction_ref": 26.244218147097854, - "enthalpy_of_reaction_abs_error": 0.35198029258754104 - }, - "010798": { - "activation_energy_pred": 77.85186960716965, - "activation_energy_ref": 85.6439543038141, - "activation_energy_abs_error": 7.7920846966444515, - "enthalpy_of_reaction_pred": -3.783371158206137, - "enthalpy_of_reaction_ref": -1.6968659397389274, - "enthalpy_of_reaction_abs_error": 2.0865052184672095 - }, - "008555": { - "activation_energy_pred": 78.45991140042315, - "activation_energy_ref": 78.27462092300993, - "activation_energy_abs_error": 0.18529047741321847, - "enthalpy_of_reaction_pred": 35.26642401062418, - "enthalpy_of_reaction_ref": 26.733698046504287, - "enthalpy_of_reaction_abs_error": 8.53272596411989 - }, - "009487": { - "activation_energy_pred": 80.26151671388652, - "activation_energy_ref": 79.7965183397755, - "activation_energy_abs_error": 0.4649983741110191, - "enthalpy_of_reaction_pred": 89.6073442773486, - "enthalpy_of_reaction_ref": 75.73413497960428, - "enthalpy_of_reaction_abs_error": 13.873209297744324 - }, - "003981": { - "activation_energy_pred": 75.30710210191319, - "activation_energy_ref": 75.93964024598245, - "activation_energy_abs_error": 0.6325381440692581, - "enthalpy_of_reaction_pred": 13.30935925306403, - "enthalpy_of_reaction_ref": 14.311518066184362, - "enthalpy_of_reaction_abs_error": 1.0021588131203316 - }, - "011478": { - "activation_energy_pred": 74.20361884741578, - "activation_energy_ref": 74.22685985086719, - "activation_energy_abs_error": 0.02324100345140323, - "enthalpy_of_reaction_pred": 46.50393715323298, - "enthalpy_of_reaction_ref": 46.934636977210175, - "enthalpy_of_reaction_abs_error": 0.43069982397719286 - }, - "002853": { - "activation_energy_pred": 59.11517434733105, - "activation_energy_ref": 61.39236982833245, - "activation_energy_abs_error": 2.2771954810013995, - "enthalpy_of_reaction_pred": 29.478766941203503, - "enthalpy_of_reaction_ref": 29.320782653609058, - "enthalpy_of_reaction_abs_error": 0.15798428759444505 - }, - "004398": { - "activation_energy_pred": 98.90813170801266, - "activation_energy_ref": 100.5339339254133, - "activation_energy_abs_error": 1.6258022174006328, - "enthalpy_of_reaction_pred": 92.44487264603958, - "enthalpy_of_reaction_ref": 88.82668826385634, - "enthalpy_of_reaction_abs_error": 3.6181843821832445 - }, - "000738": { - "activation_energy_pred": 62.042782981705386, - "activation_energy_ref": 65.72773755821981, - "activation_energy_abs_error": 3.6849545765144285, - "enthalpy_of_reaction_pred": 50.25352821184788, - "enthalpy_of_reaction_ref": 47.38578019072884, - "enthalpy_of_reaction_abs_error": 2.8677480211190414 - }, - "004962": { - "activation_energy_pred": 45.58061443010229, - "activation_energy_ref": 47.361787115834886, - "activation_energy_abs_error": 1.7811726857325993, - "enthalpy_of_reaction_pred": 42.20260446739849, - "enthalpy_of_reaction_ref": 43.78330365283182, - "enthalpy_of_reaction_abs_error": 1.5806991854333319 - }, - "008793": { - "activation_energy_pred": 102.2636216043029, - "activation_energy_ref": 102.86379387430497, - "activation_energy_abs_error": 0.6001722700020764, - "enthalpy_of_reaction_pred": 32.451415708404966, - "enthalpy_of_reaction_ref": 33.578132133494364, - "enthalpy_of_reaction_abs_error": 1.1267164250893984 - }, - "009641": { - "activation_energy_pred": 64.31730968991178, - "activation_energy_ref": 66.85935785638867, - "activation_energy_abs_error": 2.5420481664768886, - "enthalpy_of_reaction_pred": 50.557549108489184, - "enthalpy_of_reaction_ref": 46.52709814038826, - "enthalpy_of_reaction_abs_error": 4.030450968100922 - }, - "006609": { - "activation_energy_pred": 76.50066562209395, - "activation_energy_ref": 76.89083852479234, - "activation_energy_abs_error": 0.3901729026983958, - "enthalpy_of_reaction_pred": 34.63586215095711, - "enthalpy_of_reaction_ref": 36.36035304077086, - "enthalpy_of_reaction_abs_error": 1.724490889813751 - }, - "003149": { - "activation_energy_pred": 109.5713831569592, - "activation_energy_ref": 106.07424003223423, - "activation_energy_abs_error": 3.497143124724971, - "enthalpy_of_reaction_pred": 100.46201629086863, - "enthalpy_of_reaction_ref": 98.3162468757364, - "enthalpy_of_reaction_abs_error": 2.1457694151322357 - }, - "009473": { - "activation_energy_pred": 73.91085798401036, - "activation_energy_ref": 78.64739115542034, - "activation_energy_abs_error": 4.736533171409974, - "enthalpy_of_reaction_pred": 57.13340850255918, - "enthalpy_of_reaction_ref": 55.64982991287252, - "enthalpy_of_reaction_abs_error": 1.4835785896866582 - }, - "003975": { - "activation_energy_pred": 81.15105933739687, - "activation_energy_ref": 84.729259693122, - "activation_energy_abs_error": 3.57820035572513, - "enthalpy_of_reaction_pred": 38.01387211366091, - "enthalpy_of_reaction_ref": 38.961430606548674, - "enthalpy_of_reaction_abs_error": 0.9475584928877652 - }, - "006863": { - "activation_energy_pred": 97.80464845354436, - "activation_energy_ref": 97.06597382758628, - "activation_energy_abs_error": 0.7386746259580832, - "enthalpy_of_reaction_pred": 9.12062689929735, - "enthalpy_of_reaction_ref": 9.482162910979241, - "enthalpy_of_reaction_abs_error": 0.361536011681892 - }, - "009017": { - "activation_energy_pred": 58.259411823470145, - "activation_energy_ref": 61.660045530850766, - "activation_energy_abs_error": 3.4006337073806208, - "enthalpy_of_reaction_pred": 41.99992386964732, - "enthalpy_of_reaction_ref": 43.44500295384205, - "enthalpy_of_reaction_abs_error": 1.445079084194731 - }, - "010906": { - "activation_energy_pred": 120.70755600067787, - "activation_energy_ref": 132.98706115357345, - "activation_energy_abs_error": 12.279505152895581, - "enthalpy_of_reaction_pred": 40.13075835694326, - "enthalpy_of_reaction_ref": 41.167295880179154, - "enthalpy_of_reaction_abs_error": 1.0365375232358929 - }, - "004708": { - "activation_energy_pred": 45.85085522712325, - "activation_energy_ref": 44.98643794009695, - "activation_energy_abs_error": 0.8644172870262992, - "enthalpy_of_reaction_pred": 4.875594379496761, - "enthalpy_of_reaction_ref": 5.102660056814784, - "enthalpy_of_reaction_abs_error": 0.22706567731802352 - }, - "001874": { - "activation_energy_pred": 93.1092146053561, - "activation_energy_ref": 92.82557814702159, - "activation_energy_abs_error": 0.283636458334513, - "enthalpy_of_reaction_pred": 19.682538049353752, - "enthalpy_of_reaction_ref": 20.552340583701152, - "enthalpy_of_reaction_abs_error": 0.8698025343474001 - }, - "001048": { - "activation_energy_pred": 65.57843340930413, - "activation_energy_ref": 68.48490232689073, - "activation_energy_abs_error": 2.906468917586608, - "enthalpy_of_reaction_pred": -24.524352329259273, - "enthalpy_of_reaction_ref": -24.82522242848063, - "enthalpy_of_reaction_abs_error": 0.3008700992213562 - }, - "009225": { - "activation_energy_pred": 78.45991140045226, - "activation_energy_ref": 81.38678391519352, - "activation_energy_abs_error": 2.9268725147412624, - "enthalpy_of_reaction_pred": 45.85085522712325, - "enthalpy_of_reaction_ref": 44.01728002706659, - "enthalpy_of_reaction_abs_error": 1.8335752000566572 - }, - "010308": { - "activation_energy_pred": 43.857829349144595, - "activation_energy_ref": 47.42478285240941, - "activation_energy_abs_error": 3.5669535032648128, - "enthalpy_of_reaction_pred": -19.355997086298885, - "enthalpy_of_reaction_ref": -23.804608928738162, - "enthalpy_of_reaction_abs_error": 4.448611842439277 - }, - "005415": { - "activation_energy_pred": 60.04975710369763, - "activation_energy_ref": 60.7556214928627, - "activation_energy_abs_error": 0.7058643891650718, - "enthalpy_of_reaction_pred": 25.19995432178257, - "enthalpy_of_reaction_ref": 23.79279574958491, - "enthalpy_of_reaction_abs_error": 1.407158572197659 - }, - "001889": { - "activation_energy_pred": 122.70058187868563, - "activation_energy_ref": 129.82172508136136, - "activation_energy_abs_error": 7.121143202675739, - "enthalpy_of_reaction_pred": 22.024624956859043, - "enthalpy_of_reaction_ref": 22.784868671151344, - "enthalpy_of_reaction_abs_error": 0.7602437142923009 - }, - "000167": { - "activation_energy_pred": 100.64217682220624, - "activation_energy_ref": 100.90298817233997, - "activation_energy_abs_error": 0.2608113501337357, - "enthalpy_of_reaction_pred": 33.50985883004614, - "enthalpy_of_reaction_ref": 34.471491924865404, - "enthalpy_of_reaction_abs_error": 0.9616330948192626 - }, - "002630": { - "activation_energy_pred": 80.26151671388652, - "activation_energy_ref": 81.6479468853795, - "activation_energy_abs_error": 1.3864301714929752, - "enthalpy_of_reaction_pred": 17.520611673244275, - "enthalpy_of_reaction_ref": 19.841822048882023, - "enthalpy_of_reaction_abs_error": 2.3212103756377473 - }, - "007342": { - "activation_energy_pred": 66.7044367302151, - "activation_energy_ref": 68.73732917328016, - "activation_energy_abs_error": 2.032892443065066, - "enthalpy_of_reaction_pred": 27.001559635216836, - "enthalpy_of_reaction_ref": 28.771318121725926, - "enthalpy_of_reaction_abs_error": 1.7697584865090903 - }, - "011227": { - "activation_energy_pred": 110.39336558122886, - "activation_energy_ref": 113.57771767716622, - "activation_energy_abs_error": 3.1843520959373564, - "enthalpy_of_reaction_pred": 93.81859669755795, - "enthalpy_of_reaction_ref": 90.44437637878582, - "enthalpy_of_reaction_abs_error": 3.3742203187721316 - }, - "006290": { - "activation_energy_pred": 84.81057013032841, - "activation_energy_ref": 85.07007099469774, - "activation_energy_abs_error": 0.25950086436932907, - "enthalpy_of_reaction_pred": 68.59612230936182, - "enthalpy_of_reaction_ref": 69.54988683169358, - "enthalpy_of_reaction_abs_error": 0.9537645223317668 - }, - "008138": { - "activation_energy_pred": 84.29260860270006, - "activation_energy_ref": 83.9010068938369, - "activation_energy_abs_error": 0.39160170886316337, - "enthalpy_of_reaction_pred": 75.73498336385819, - "enthalpy_of_reaction_ref": 77.63577626674669, - "enthalpy_of_reaction_abs_error": 1.9007929028884973 - }, - "002402": { - "activation_energy_pred": 78.18967060340219, - "activation_energy_ref": 81.94738981462433, - "activation_energy_abs_error": 3.7577192112221383, - "enthalpy_of_reaction_pred": 42.743086061411304, - "enthalpy_of_reaction_ref": 45.937613691261504, - "enthalpy_of_reaction_abs_error": 3.1945276298501994 - }, - "011829": { - "activation_energy_pred": 82.69368388701696, - "activation_energy_ref": 80.78401778926491, - "activation_energy_abs_error": 1.9096660977520514, - "enthalpy_of_reaction_pred": 17.227850809780648, - "enthalpy_of_reaction_ref": 17.661471372266533, - "enthalpy_of_reaction_abs_error": 0.4336205624858849 - }, - "008904": { - "activation_energy_pred": 68.25832131307106, - "activation_energy_ref": 69.47697167677688, - "activation_energy_abs_error": 1.2186503637058195, - "enthalpy_of_reaction_pred": 56.54788677569013, - "enthalpy_of_reaction_ref": 51.49282647337532, - "enthalpy_of_reaction_abs_error": 5.055060302314814 - }, - "007170": { - "activation_energy_pred": 86.11673398257699, - "activation_energy_ref": 85.86175266865757, - "activation_energy_abs_error": 0.2549813139194157, - "enthalpy_of_reaction_pred": 74.5639399101201, - "enthalpy_of_reaction_ref": 68.438659963198, - "enthalpy_of_reaction_abs_error": 6.125279946922092 - }, - "011015": { - "activation_energy_pred": 94.76443948710221, - "activation_energy_ref": 95.14421841519652, - "activation_energy_abs_error": 0.3797789280943107, - "enthalpy_of_reaction_pred": 84.47276913406677, - "enthalpy_of_reaction_ref": 83.15594088897342, - "enthalpy_of_reaction_abs_error": 1.3168282450933475 - }, - "005627": { - "activation_energy_pred": 49.3189454555104, - "activation_energy_ref": 50.07589457053109, - "activation_energy_abs_error": 0.7569491150206886, - "enthalpy_of_reaction_pred": 22.407466085947817, - "enthalpy_of_reaction_ref": 23.41165636086953, - "enthalpy_of_reaction_abs_error": 1.0041902749217115 - }, - "001287": { - "activation_energy_pred": 118.63570989022264, - "activation_energy_ref": 120.81029566423967, - "activation_energy_abs_error": 2.1745857740170322, - "enthalpy_of_reaction_pred": 87.71565869826009, - "enthalpy_of_reaction_ref": 92.23470363894012, - "enthalpy_of_reaction_abs_error": 4.519044940680033 - }, - "000355": { - "activation_energy_pred": 33.79135966024478, - "activation_energy_ref": 34.32594330396387, - "activation_energy_abs_error": 0.5345836437190883, - "enthalpy_of_reaction_pred": 22.745267082209466, - "enthalpy_of_reaction_ref": 23.910840944969095, - "enthalpy_of_reaction_abs_error": 1.1655738627596293 - }, - "002066": { - "activation_energy_pred": 87.11887693815515, - "activation_energy_ref": 88.35019209969323, - "activation_energy_abs_error": 1.2313151615380775, - "enthalpy_of_reaction_pred": 28.679304583347403, - "enthalpy_of_reaction_ref": 28.217742649867432, - "enthalpy_of_reaction_abs_error": 0.4615619334799703 - }, - "011471": { - "activation_energy_pred": 74.3162191795418, - "activation_energy_ref": 76.61784461684874, - "activation_energy_abs_error": 2.3016254373069387, - "enthalpy_of_reaction_pred": -8.490065039601177, - "enthalpy_of_reaction_ref": -8.355323230818613, - "enthalpy_of_reaction_abs_error": 0.13474180878256448 - }, - "003988": { - "activation_energy_pred": 66.82829709551879, - "activation_energy_ref": 69.21232979412889, - "activation_energy_abs_error": 2.384032698610099, - "enthalpy_of_reaction_pred": 54.11571960253059, - "enthalpy_of_reaction_ref": 51.79413335665595, - "enthalpy_of_reaction_abs_error": 2.3215862458746415 - }, - "007514": { - "activation_energy_pred": 44.90501243757899, - "activation_energy_ref": 44.51343738011201, - "activation_energy_abs_error": 0.39157505746698007, - "enthalpy_of_reaction_pred": 3.850931357505033, - "enthalpy_of_reaction_ref": 4.492092984408373, - "enthalpy_of_reaction_abs_error": 0.6411616269033402 - }, - "004391": { - "activation_energy_pred": 108.1638790058496, - "activation_energy_ref": 110.29325997980777, - "activation_energy_abs_error": 2.1293809739581775, - "enthalpy_of_reaction_pred": 100.07917516175075, - "enthalpy_of_reaction_ref": 102.19815268192906, - "enthalpy_of_reaction_abs_error": 2.118977520178305 - }, - "005243": { - "activation_energy_pred": 53.63153817455168, - "activation_energy_ref": 54.51143050464452, - "activation_energy_abs_error": 0.8798923300928436, - "enthalpy_of_reaction_pred": 26.843919170292793, - "enthalpy_of_reaction_ref": 27.219193574768724, - "enthalpy_of_reaction_abs_error": 0.3752744044759311 - }, - "000731": { - "activation_energy_pred": 82.70494392025284, - "activation_energy_ref": 86.83992249588482, - "activation_energy_abs_error": 4.134978575631976, - "enthalpy_of_reaction_pred": -2.657367837324273, - "enthalpy_of_reaction_ref": -1.2805650001973845, - "enthalpy_of_reaction_abs_error": 1.3768028371268883 - }, - "005071": { - "activation_energy_pred": 108.13009890620015, - "activation_energy_ref": 107.82150552302483, - "activation_energy_abs_error": 0.3085933831753209, - "enthalpy_of_reaction_pred": 31.775813715852564, - "enthalpy_of_reaction_ref": 32.141942718590144, - "enthalpy_of_reaction_abs_error": 0.36612900273757987 - }, - "000503": { - "activation_energy_pred": 101.45289921324002, - "activation_energy_ref": 103.51893783762353, - "activation_energy_abs_error": 2.066038624383509, - "enthalpy_of_reaction_pred": 38.666954039770644, - "enthalpy_of_reaction_ref": 40.689632862224244, - "enthalpy_of_reaction_abs_error": 2.0226788224535994 - }, - "002254": { - "activation_energy_pred": 63.078706036903895, - "activation_energy_ref": 66.62241279770387, - "activation_energy_abs_error": 3.543706760799978, - "enthalpy_of_reaction_pred": 24.862153325491818, - "enthalpy_of_reaction_ref": 26.09875856983126, - "enthalpy_of_reaction_abs_error": 1.2366052443394437 - }, - "003386": { - "activation_energy_pred": 103.99766671846737, - "activation_energy_ref": 108.76878469149233, - "activation_energy_abs_error": 4.771117973024957, - "enthalpy_of_reaction_pred": 61.37844102233066, - "enthalpy_of_reaction_ref": 58.78443308221176, - "enthalpy_of_reaction_abs_error": 2.5940079401188996 - }, - "011643": { - "activation_energy_pred": 86.18429418181768, - "activation_energy_ref": 88.8861636724032, - "activation_energy_abs_error": 2.7018694905855227, - "enthalpy_of_reaction_pred": 9.165667032153578, - "enthalpy_of_reaction_ref": 10.197234717110405, - "enthalpy_of_reaction_abs_error": 1.0315676849568263 - }, - "007726": { - "activation_energy_pred": 88.79662188631482, - "activation_energy_ref": 89.3239088061382, - "activation_energy_abs_error": 0.527286919823382, - "enthalpy_of_reaction_pred": 87.96337942883838, - "enthalpy_of_reaction_ref": 88.76986445926013, - "enthalpy_of_reaction_abs_error": 0.8064850304217543 - }, - "010791": { - "activation_energy_pred": 92.76015357591677, - "activation_energy_ref": 94.70191505277762, - "activation_energy_abs_error": 1.9417614768608473, - "enthalpy_of_reaction_pred": 24.817113192693796, - "enthalpy_of_reaction_ref": 26.0963385796058, - "enthalpy_of_reaction_abs_error": 1.2792253869120032 - }, - "002092": { - "activation_energy_pred": 61.06316009251168, - "activation_energy_ref": 62.680841824098025, - "activation_energy_abs_error": 1.6176817315863445, - "enthalpy_of_reaction_pred": 47.01063864765456, - "enthalpy_of_reaction_ref": 48.79735140581033, - "enthalpy_of_reaction_abs_error": 1.7867127581557725 - }, - "003140": { - "activation_energy_pred": 112.19497089466313, - "activation_energy_ref": 114.38481236380176, - "activation_energy_abs_error": 2.189841469138628, - "enthalpy_of_reaction_pred": 82.1757223594177, - "enthalpy_of_reaction_ref": 82.73621249280404, - "enthalpy_of_reaction_abs_error": 0.5604901333863381 - }, - "006432": { - "activation_energy_pred": 109.61642328978633, - "activation_energy_ref": 109.4163666011882, - "activation_energy_abs_error": 0.2000566885981243, - "enthalpy_of_reaction_pred": 25.86429628112819, - "enthalpy_of_reaction_ref": 26.70280845463276, - "enthalpy_of_reaction_abs_error": 0.8385121735045686 - }, - "011485": { - "activation_energy_pred": 85.41861192361102, - "activation_energy_ref": 84.62027178087737, - "activation_energy_abs_error": 0.7983401427336503, - "enthalpy_of_reaction_pred": 6.485779128386639, - "enthalpy_of_reaction_ref": 7.272545507294126, - "enthalpy_of_reaction_abs_error": 0.7867663789074868 - }, - "010557": { - "activation_energy_pred": 109.83036392077338, - "activation_energy_ref": 112.72556919243652, - "activation_energy_abs_error": 2.8952052716631442, - "enthalpy_of_reaction_pred": 82.49100328926579, - "enthalpy_of_reaction_ref": 81.14200596971205, - "enthalpy_of_reaction_abs_error": 1.348997319553746 - }, - "004365": { - "activation_energy_pred": 79.76607525267173, - "activation_energy_ref": 81.30258187322761, - "activation_energy_abs_error": 1.5365066205558833, - "enthalpy_of_reaction_pred": 43.77900911666802, - "enthalpy_of_reaction_ref": 44.19194696901832, - "enthalpy_of_reaction_abs_error": 0.41293785235029645 - }, - "001617": { - "activation_energy_pred": 82.76124408628675, - "activation_energy_ref": 83.40374801069265, - "activation_energy_abs_error": 0.6425039244059008, - "enthalpy_of_reaction_pred": 10.471830884373048, - "enthalpy_of_reaction_ref": 7.4507020292803645, - "enthalpy_of_reaction_abs_error": 3.021128855092684 - }, - "004157": { - "activation_energy_pred": 81.12853927098331, - "activation_energy_ref": 84.53370616183383, - "activation_energy_abs_error": 3.4051668908505235, - "enthalpy_of_reaction_pred": 14.030001378443558, - "enthalpy_of_reaction_ref": 14.991283743351232, - "enthalpy_of_reaction_abs_error": 0.9612823649076745 - }, - "005085": { - "activation_energy_pred": 74.30495914630592, - "activation_energy_ref": 76.48342198954197, - "activation_energy_abs_error": 2.1784628432360478, - "enthalpy_of_reaction_pred": 66.36663573395344, - "enthalpy_of_reaction_ref": 69.4233701331832, - "enthalpy_of_reaction_abs_error": 3.0567343992297538 - }, - "001425": { - "activation_energy_pred": 70.85938898436143, - "activation_energy_ref": 70.19977879189537, - "activation_energy_abs_error": 0.6596101924660616, - "enthalpy_of_reaction_pred": 47.100718913337914, - "enthalpy_of_reaction_ref": 42.231102675257716, - "enthalpy_of_reaction_abs_error": 4.869616238080198 - }, - "009648": { - "activation_energy_pred": 113.54617487973883, - "activation_energy_ref": 116.77773989905836, - "activation_energy_abs_error": 3.2315650193195324, - "enthalpy_of_reaction_pred": 62.673344841372455, - "enthalpy_of_reaction_ref": 58.33238675710163, - "enthalpy_of_reaction_abs_error": 4.340958084270824 - }, - "003372": { - "activation_energy_pred": 66.8845972615527, - "activation_energy_ref": 68.6257446896634, - "activation_energy_abs_error": 1.7411474281107076, - "enthalpy_of_reaction_pred": 50.19722804578487, - "enthalpy_of_reaction_ref": 37.0222644424357, - "enthalpy_of_reaction_abs_error": 13.17496360334917 - }, - "006600": { - "activation_energy_pred": 98.75049124308862, - "activation_energy_ref": 104.1864390935516, - "activation_energy_abs_error": 5.435947850462981, - "enthalpy_of_reaction_pred": 9.976389423187356, - "enthalpy_of_reaction_ref": 11.573122858215356, - "enthalpy_of_reaction_abs_error": 1.5967334350279998 - }, - "010765": { - "activation_energy_pred": 125.72953081189189, - "activation_energy_ref": 129.2479774397798, - "activation_energy_abs_error": 3.518446627887897, - "enthalpy_of_reaction_pred": 64.99291168246418, - "enthalpy_of_reaction_ref": 60.66428655094933, - "enthalpy_of_reaction_abs_error": 4.328625131514855 - }, - "004533": { - "activation_energy_pred": 135.66088010225212, - "activation_energy_ref": 138.10427371939295, - "activation_energy_abs_error": 2.4433936171408277, - "enthalpy_of_reaction_pred": 87.01753663929412, - "enthalpy_of_reaction_ref": 87.51034606335452, - "enthalpy_of_reaction_abs_error": 0.49280942406039685 - }, - "001041": { - "activation_energy_pred": 42.95702669239836, - "activation_energy_ref": 46.31134445237694, - "activation_energy_abs_error": 3.354317759978585, - "enthalpy_of_reaction_pred": -32.09109464570065, - "enthalpy_of_reaction_ref": -33.75887022935785, - "enthalpy_of_reaction_abs_error": 1.6677755836572032 - }, - "000193": { - "activation_energy_pred": 116.10220241817296, - "activation_energy_ref": 118.68010558313108, - "activation_energy_abs_error": 2.5779031649581157, - "enthalpy_of_reaction_pred": 49.40902572116465, - "enthalpy_of_reaction_ref": 48.106326452078065, - "enthalpy_of_reaction_abs_error": 1.3026992690865882 - }, - "003716": { - "activation_energy_pred": 69.72212563024368, - "activation_energy_ref": 71.72730747843161, - "activation_energy_abs_error": 2.005181848187931, - "enthalpy_of_reaction_pred": 57.786490428698016, - "enthalpy_of_reaction_ref": 63.795370459061814, - "enthalpy_of_reaction_abs_error": 6.008880030363798 - }, - "010301": { - "activation_energy_pred": 102.83788329796516, - "activation_energy_ref": 105.16174195558415, - "activation_energy_abs_error": 2.3238586576189846, - "enthalpy_of_reaction_pred": -15.617666060919873, - "enthalpy_of_reaction_ref": -14.249233486130834, - "enthalpy_of_reaction_abs_error": 1.3684325747890398 - }, - "006264": { - "activation_energy_pred": 55.32054315591813, - "activation_energy_ref": 56.88554016101989, - "activation_energy_abs_error": 1.564997005101759, - "enthalpy_of_reaction_pred": -3.850931357475929, - "enthalpy_of_reaction_ref": -2.4056935248081572, - "enthalpy_of_reaction_abs_error": 1.4452378326677717 - }, - "003524": { - "activation_energy_pred": 48.08034180253162, - "activation_energy_ref": 48.715484389307676, - "activation_energy_abs_error": 0.6351425867760554, - "enthalpy_of_reaction_pred": 13.579600050084991, - "enthalpy_of_reaction_ref": 14.51421001952258, - "enthalpy_of_reaction_abs_error": 0.934609969437588 - }, - "010133": { - "activation_energy_pred": 103.70490585506195, - "activation_energy_ref": 113.44329235155601, - "activation_energy_abs_error": 9.738386496494059, - "enthalpy_of_reaction_pred": 79.74355518628727, - "enthalpy_of_reaction_ref": 96.87437002893421, - "enthalpy_of_reaction_abs_error": 17.13081484264694 - }, - "007184": { - "activation_energy_pred": 47.922701337578474, - "activation_energy_ref": 48.646010307915276, - "activation_energy_abs_error": 0.7233089703368023, - "enthalpy_of_reaction_pred": 12.622497227304848, - "enthalpy_of_reaction_ref": 13.056775832927087, - "enthalpy_of_reaction_abs_error": 0.4342786056222394 - }, - "006056": { - "activation_energy_pred": 58.597212819731794, - "activation_energy_ref": 50.80381946451962, - "activation_energy_abs_error": 7.793393355212174, - "enthalpy_of_reaction_pred": -55.46692358763539, - "enthalpy_of_reaction_ref": -54.10202733721235, - "enthalpy_of_reaction_abs_error": 1.364896250423044 - }, - "009822": { - "activation_energy_pred": 109.76280372150359, - "activation_energy_ref": 117.49493249889929, - "activation_energy_abs_error": 7.732128777395701, - "enthalpy_of_reaction_pred": 20.110419311298756, - "enthalpy_of_reaction_ref": 20.504008989955764, - "enthalpy_of_reaction_abs_error": 0.39358967865700833 - }, - "004701": { - "activation_energy_pred": 83.2229054478521, - "activation_energy_ref": 86.40206334367394, - "activation_energy_abs_error": 3.179157895821845, - "enthalpy_of_reaction_pred": 48.86854412712273, - "enthalpy_of_reaction_ref": 47.596231737639755, - "enthalpy_of_reaction_abs_error": 1.2723123894829769 - }, - "001273": { - "activation_energy_pred": 72.09799263734021, - "activation_energy_ref": 72.30733736814, - "activation_energy_abs_error": 0.20934473079978488, - "enthalpy_of_reaction_pred": 72.7172944638587, - "enthalpy_of_reaction_ref": 69.55576257919893, - "enthalpy_of_reaction_abs_error": 3.16153188465978 - }, - "009683": { - "activation_energy_pred": 106.0695128289517, - "activation_energy_ref": 109.41170018989942, - "activation_energy_abs_error": 3.342187360947719, - "enthalpy_of_reaction_pred": 95.28240101473057, - "enthalpy_of_reaction_ref": 92.79077691212296, - "enthalpy_of_reaction_abs_error": 2.4916241026076023 - }, - "008751": { - "activation_energy_pred": 83.7746470750717, - "activation_energy_ref": 85.92573987011565, - "activation_energy_abs_error": 2.151092795043951, - "enthalpy_of_reaction_pred": 55.62456405253033, - "enthalpy_of_reaction_ref": 52.16515472019091, - "enthalpy_of_reaction_abs_error": 3.459409332339419 - }, - "007719": { - "activation_energy_pred": 99.94405476326938, - "activation_energy_ref": 101.94318090824527, - "activation_energy_abs_error": 1.9991261449758895, - "enthalpy_of_reaction_pred": 85.35105172437034, - "enthalpy_of_reaction_ref": 88.97854680605815, - "enthalpy_of_reaction_abs_error": 3.6274950816878118 - }, - "005872": { - "activation_energy_pred": 70.0148864936782, - "activation_energy_ref": 71.11243293009466, - "activation_energy_abs_error": 1.0975464364164509, - "enthalpy_of_reaction_pred": 26.100756978499703, - "enthalpy_of_reaction_ref": 25.939530870411545, - "enthalpy_of_reaction_abs_error": 0.16122610808815807 - }, - "002059": { - "activation_energy_pred": 90.35050646914169, - "activation_energy_ref": 91.26038803745178, - "activation_energy_abs_error": 0.9098815683100838, - "enthalpy_of_reaction_pred": 36.459987530775834, - "enthalpy_of_reaction_ref": 36.05702331793145, - "enthalpy_of_reaction_abs_error": 0.4029642128443811 - }, - "008563": { - "activation_energy_pred": 84.6304095989617, - "activation_energy_ref": 86.47966160162468, - "activation_energy_abs_error": 1.849252002662979, - "enthalpy_of_reaction_pred": 47.9677414704056, - "enthalpy_of_reaction_ref": 46.717705077375285, - "enthalpy_of_reaction_abs_error": 1.2500363930303138 - }, - "002865": { - "activation_energy_pred": 89.68616450982518, - "activation_energy_ref": 91.99676335026743, - "activation_energy_abs_error": 2.3105988404422533, - "enthalpy_of_reaction_pred": 54.003119270462776, - "enthalpy_of_reaction_ref": 53.776644610537915, - "enthalpy_of_reaction_abs_error": 0.22647465992486104 - }, - "005618": { - "activation_energy_pred": 124.49092715891311, - "activation_energy_ref": 128.44386455253698, - "activation_energy_abs_error": 3.95293739362387, - "enthalpy_of_reaction_pred": 78.30227093552821, - "enthalpy_of_reaction_ref": 78.35746415602625, - "enthalpy_of_reaction_abs_error": 0.05519322049804032 - }, - "008107": { - "activation_energy_pred": 99.3134929035441, - "activation_energy_ref": 100.27727816734114, - "activation_energy_abs_error": 0.9637852637970354, - "enthalpy_of_reaction_pred": 66.52427619887749, - "enthalpy_of_reaction_ref": 68.80634667875711, - "enthalpy_of_reaction_abs_error": 2.2820704798796214 - }, - "007973": { - "activation_energy_pred": 70.98324934966513, - "activation_energy_ref": 73.69992673606612, - "activation_energy_abs_error": 2.7166773864009883, - "enthalpy_of_reaction_pred": -8.895426235132618, - "enthalpy_of_reaction_ref": -6.600004471983993, - "enthalpy_of_reaction_abs_error": 2.2954217631486244 - }, - "011816": { - "activation_energy_pred": 58.88997368316632, - "activation_energy_ref": 62.71848617878277, - "activation_energy_abs_error": 3.828512495616451, - "enthalpy_of_reaction_pred": 20.85358150312095, - "enthalpy_of_reaction_ref": 21.382030881621176, - "enthalpy_of_reaction_abs_error": 0.5284493785002269 - }, - "008335": { - "activation_energy_pred": 67.67279958620202, - "activation_energy_ref": 69.22385337768355, - "activation_energy_abs_error": 1.5510537914815359, - "enthalpy_of_reaction_pred": -3.2428895641933195, - "enthalpy_of_reaction_ref": -3.1503863498510327, - "enthalpy_of_reaction_abs_error": 0.09250321434228681 - }, - "011218": { - "activation_energy_pred": 71.1859299474163, - "activation_energy_ref": 72.62290904732072, - "activation_energy_abs_error": 1.4369790999044199, - "enthalpy_of_reaction_pred": 28.690564616583288, - "enthalpy_of_reaction_ref": 29.494844174419995, - "enthalpy_of_reaction_abs_error": 0.8042795578367077 - }, - "000964": { - "activation_energy_pred": 91.62289022176992, - "activation_energy_ref": 93.4902891194215, - "activation_energy_abs_error": 1.867398897651583, - "enthalpy_of_reaction_pred": 49.442805820785, - "enthalpy_of_reaction_ref": 49.646153821842745, - "enthalpy_of_reaction_abs_error": 0.20334800105774775 - }, - "000158": { - "activation_energy_pred": 51.323231366695836, - "activation_energy_ref": 48.67835371376714, - "activation_energy_abs_error": 2.644877652928699, - "enthalpy_of_reaction_pred": 17.070210344856605, - "enthalpy_of_reaction_ref": 15.186285756557481, - "enthalpy_of_reaction_abs_error": 1.8839245882991236 - }, - "010930": { - "activation_energy_pred": 91.85935091917054, - "activation_energy_ref": 92.8500990200846, - "activation_energy_abs_error": 0.9907481009140611, - "enthalpy_of_reaction_pred": 20.335619975463487, - "enthalpy_of_reaction_ref": 20.47580319319968, - "enthalpy_of_reaction_abs_error": 0.1401832177361939 - }, - "007987": { - "activation_energy_pred": 152.28068911877926, - "activation_energy_ref": 165.29234357833047, - "activation_energy_abs_error": 13.01165445955121, - "enthalpy_of_reaction_pred": 132.5981510694255, - "enthalpy_of_reaction_ref": 129.63057145805215, - "enthalpy_of_reaction_abs_error": 2.967579611373367 - }, - "006855": { - "activation_energy_pred": 84.04488787212176, - "activation_energy_ref": 86.0032444409153, - "activation_energy_abs_error": 1.9583565687935334, - "enthalpy_of_reaction_pred": 60.24117766824202, - "enthalpy_of_reaction_ref": 59.3441541933571, - "enthalpy_of_reaction_abs_error": 0.897023474884918 - }, - "009021": { - "activation_energy_pred": 122.01371985292644, - "activation_energy_ref": 125.95614098425722, - "activation_energy_abs_error": 3.942421131330775, - "enthalpy_of_reaction_pred": 87.46793796765269, - "enthalpy_of_reaction_ref": 91.51211314005195, - "enthalpy_of_reaction_abs_error": 4.044175172399264 - }, - "006069": { - "activation_energy_pred": 105.25879043788882, - "activation_energy_ref": 107.7138889071648, - "activation_energy_abs_error": 2.455098469275981, - "enthalpy_of_reaction_pred": 72.52587389928522, - "enthalpy_of_reaction_ref": 72.2510229757172, - "enthalpy_of_reaction_abs_error": 0.27485092356801033 - }, - "003729": { - "activation_energy_pred": 75.01434123847866, - "activation_energy_ref": 75.48013327273657, - "activation_energy_abs_error": 0.46579203425790183, - "enthalpy_of_reaction_pred": 56.570406842103694, - "enthalpy_of_reaction_ref": 55.62813270679908, - "enthalpy_of_reaction_abs_error": 0.9422741353046149 - }, - "009213": { - "activation_energy_pred": 86.7247757758596, - "activation_energy_ref": 88.17655383402598, - "activation_energy_abs_error": 1.4517780581663828, - "enthalpy_of_reaction_pred": 61.727502051828196, - "enthalpy_of_reaction_ref": 61.258975437958725, - "enthalpy_of_reaction_abs_error": 0.4685266138694715 - }, - "007389": { - "activation_energy_pred": 67.94304038319387, - "activation_energy_ref": 70.62432470361819, - "activation_energy_abs_error": 2.681284320424311, - "enthalpy_of_reaction_pred": 49.36398558833753, - "enthalpy_of_reaction_ref": 49.89191683160607, - "enthalpy_of_reaction_abs_error": 0.5279312432685401 - }, - "001842": { - "activation_energy_pred": 83.23416548105888, - "activation_energy_ref": 83.6848735625972, - "activation_energy_abs_error": 0.4507080815383233, - "enthalpy_of_reaction_pred": 88.49260098967352, - "enthalpy_of_reaction_ref": 75.87490166470525, - "enthalpy_of_reaction_abs_error": 12.617699324968271 - }, - "000990": { - "activation_energy_pred": 70.6904884862015, - "activation_energy_ref": 75.37524337370996, - "activation_energy_abs_error": 4.684754887508461, - "enthalpy_of_reaction_pred": 62.74090504064225, - "enthalpy_of_reaction_ref": 68.10780554229859, - "enthalpy_of_reaction_abs_error": 5.366900501656346 - }, - "009677": { - "activation_energy_pred": 107.03787568493863, - "activation_energy_ref": 105.32358153761015, - "activation_energy_abs_error": 1.7142941473284736, - "enthalpy_of_reaction_pred": 86.00413365048007, - "enthalpy_of_reaction_ref": 89.54447411114234, - "enthalpy_of_reaction_abs_error": 3.5403404606622644 - }, - "011688": { - "activation_energy_pred": 75.03686130489223, - "activation_energy_ref": 77.6355457197642, - "activation_energy_abs_error": 2.5986844148719683, - "enthalpy_of_reaction_pred": 5.157095209724503, - "enthalpy_of_reaction_ref": 5.612104420462856, - "enthalpy_of_reaction_abs_error": 0.45500921073835343 - }, - "004168": { - "activation_energy_pred": 102.91670353041263, - "activation_energy_ref": 104.25970025715651, - "activation_energy_abs_error": 1.342996726743877, - "enthalpy_of_reaction_pred": 40.648719884542516, - "enthalpy_of_reaction_ref": 39.64034983617603, - "enthalpy_of_reaction_abs_error": 1.008370048366487 - }, - "004954": { - "activation_energy_pred": 88.98804245085921, - "activation_energy_ref": 91.86521509272279, - "activation_energy_abs_error": 2.877172641863581, - "enthalpy_of_reaction_pred": 23.84875033670687, - "enthalpy_of_reaction_ref": 24.232642789022066, - "enthalpy_of_reaction_abs_error": 0.38389245231519453 - }, - "005886": { - "activation_energy_pred": 64.74519095185678, - "activation_energy_ref": 67.90017496416112, - "activation_energy_abs_error": 3.1549840123043396, - "enthalpy_of_reaction_pred": -5.0332348444499075, - "enthalpy_of_reaction_ref": -5.193406583071919, - "enthalpy_of_reaction_abs_error": 0.16017173862201162 - }, - "005288": { - "activation_energy_pred": 113.39979444802157, - "activation_energy_ref": 118.2555985142535, - "activation_energy_abs_error": 4.85580406623194, - "enthalpy_of_reaction_pred": 60.567718631296884, - "enthalpy_of_reaction_ref": 58.92200448922813, - "enthalpy_of_reaction_abs_error": 1.6457141420687549 - }, - "001628": { - "activation_energy_pred": 79.81111538552796, - "activation_energy_ref": 81.98139881886891, - "activation_energy_abs_error": 2.1702834333409555, - "enthalpy_of_reaction_pred": 50.557549108489184, - "enthalpy_of_reaction_ref": 51.46437431630329, - "enthalpy_of_reaction_abs_error": 0.9068252078141086 - }, - "009445": { - "activation_energy_pred": 99.29097283713054, - "activation_energy_ref": 97.66389470192371, - "activation_energy_abs_error": 1.6270781352068298, - "enthalpy_of_reaction_pred": 25.80799611506518, - "enthalpy_of_reaction_ref": 27.694224818056682, - "enthalpy_of_reaction_abs_error": 1.8862287029915024 - }, - "008597": { - "activation_energy_pred": 51.05299056970398, - "activation_energy_ref": 55.17354810592951, - "activation_energy_abs_error": 4.120557536225533, - "enthalpy_of_reaction_pred": 24.028910868044477, - "enthalpy_of_reaction_ref": 24.09146966598928, - "enthalpy_of_reaction_abs_error": 0.06255879794480279 - }, - "002891": { - "activation_energy_pred": 80.824518374342, - "activation_energy_ref": 81.94926813864731, - "activation_energy_abs_error": 1.1247497643053066, - "enthalpy_of_reaction_pred": 67.0084576268855, - "enthalpy_of_reaction_ref": 67.09990130527876, - "enthalpy_of_reaction_abs_error": 0.09144367839326151 - }, - "003943": { - "activation_energy_pred": 95.53012174533796, - "activation_energy_ref": 98.45023181522265, - "activation_energy_abs_error": 2.920110069884686, - "enthalpy_of_reaction_pred": 81.11727923777653, - "enthalpy_of_reaction_ref": 81.05899782732013, - "enthalpy_of_reaction_abs_error": 0.05828141045640223 - }, - "010568": { - "activation_energy_pred": 66.27655546827009, - "activation_energy_ref": 67.59367223983281, - "activation_energy_abs_error": 1.3171167715627234, - "enthalpy_of_reaction_pred": 17.43053140756092, - "enthalpy_of_reaction_ref": 18.240041675046086, - "enthalpy_of_reaction_abs_error": 0.809510267485166 - }, - "003523": { - "activation_energy_pred": 83.97732767285197, - "activation_energy_ref": 85.47769234899897, - "activation_energy_abs_error": 1.5003646761470009, - "enthalpy_of_reaction_pred": 50.08462771368795, - "enthalpy_of_reaction_ref": 49.19895381495007, - "enthalpy_of_reaction_abs_error": 0.8856738987378776 - }, - "010908": { - "activation_energy_pred": 113.5011347468826, - "activation_energy_ref": 122.00590579939308, - "activation_energy_abs_error": 8.504771052510478, - "enthalpy_of_reaction_pred": 21.14634236652637, - "enthalpy_of_reaction_ref": 21.00600161612965, - "enthalpy_of_reaction_abs_error": 0.14034075039671734 - }, - "009019": { - "activation_energy_pred": 53.44011761000729, - "activation_energy_ref": 56.858535856503295, - "activation_energy_abs_error": 3.418418246496003, - "enthalpy_of_reaction_pred": 34.36562135393615, - "enthalpy_of_reaction_ref": 29.841710377455456, - "enthalpy_of_reaction_abs_error": 4.523910976480693 - }, - "007183": { - "activation_energy_pred": 47.95648143722792, - "activation_energy_ref": 48.6388610927097, - "activation_energy_abs_error": 0.6823796554817818, - "enthalpy_of_reaction_pred": 15.088444500084734, - "enthalpy_of_reaction_ref": 14.881644539011177, - "enthalpy_of_reaction_abs_error": 0.20679996107355691 - }, - "010134": { - "activation_energy_pred": 67.49263905486441, - "activation_energy_ref": 69.80645599341369, - "activation_energy_abs_error": 2.31381693854928, - "enthalpy_of_reaction_pred": 55.759684451069916, - "enthalpy_of_reaction_ref": 49.29053361096885, - "enthalpy_of_reaction_abs_error": 6.469150840101065 - }, - "009825": { - "activation_energy_pred": 97.24164679308888, - "activation_energy_ref": 101.31371783191571, - "activation_energy_abs_error": 4.072071038826834, - "enthalpy_of_reaction_pred": 81.11727923777653, - "enthalpy_of_reaction_ref": 78.13389816356357, - "enthalpy_of_reaction_abs_error": 2.983381074212957 - }, - "006051": { - "activation_energy_pred": 52.29159422268276, - "activation_energy_ref": 54.690589849458775, - "activation_energy_abs_error": 2.3989956267760135, - "enthalpy_of_reaction_pred": 46.312516588688595, - "enthalpy_of_reaction_ref": 46.84401883935789, - "enthalpy_of_reaction_abs_error": 0.5315022506692912 - }, - "004706": { - "activation_energy_pred": 96.72368526546052, - "activation_energy_ref": 97.69734654054628, - "activation_energy_abs_error": 0.9736612750857603, - "enthalpy_of_reaction_pred": 36.381167298328364, - "enthalpy_of_reaction_ref": 36.26480625546537, - "enthalpy_of_reaction_abs_error": 0.11636104286299087 - }, - "001274": { - "activation_energy_pred": 98.00732905129553, - "activation_energy_ref": 98.92262814636342, - "activation_energy_abs_error": 0.9152990950678941, - "enthalpy_of_reaction_pred": 20.831061436678283, - "enthalpy_of_reaction_ref": 22.08014951593941, - "enthalpy_of_reaction_abs_error": 1.2490880792611279 - }, - "004534": { - "activation_energy_pred": 103.71616588826873, - "activation_energy_ref": 106.88292206678307, - "activation_energy_abs_error": 3.1667561785143334, - "enthalpy_of_reaction_pred": 35.649265139742056, - "enthalpy_of_reaction_ref": 36.177208508888725, - "enthalpy_of_reaction_abs_error": 0.5279433691466693 - }, - "001046": { - "activation_energy_pred": 69.24920423544245, - "activation_energy_ref": 72.05414144616225, - "activation_energy_abs_error": 2.8049372107197996, - "enthalpy_of_reaction_pred": 59.700696074200096, - "enthalpy_of_reaction_ref": 60.428040286758915, - "enthalpy_of_reaction_abs_error": 0.727344212558819 - }, - "000194": { - "activation_energy_pred": 81.51138040007208, - "activation_energy_ref": 82.75467131083133, - "activation_energy_abs_error": 1.2432909107592423, - "enthalpy_of_reaction_pred": 42.191344434191706, - "enthalpy_of_reaction_ref": 40.237283575494075, - "enthalpy_of_reaction_abs_error": 1.9540608586976305 - }, - "003711": { - "activation_energy_pred": 86.40949484601151, - "activation_energy_ref": 95.51891955692554, - "activation_energy_abs_error": 9.109424710914027, - "enthalpy_of_reaction_pred": 19.142056455340935, - "enthalpy_of_reaction_ref": 17.823083733121166, - "enthalpy_of_reaction_abs_error": 1.318972722219769 - }, - "010306": { - "activation_energy_pred": 38.35167310992256, - "activation_energy_ref": 40.88901526792324, - "activation_energy_abs_error": 2.5373421580006834, - "enthalpy_of_reaction_pred": -19.06323622286436, - "enthalpy_of_reaction_ref": -20.58974805357866, - "enthalpy_of_reaction_abs_error": 1.5265118307142984 - }, - "006263": { - "activation_energy_pred": 73.48297672206536, - "activation_energy_ref": 74.37527462121216, - "activation_energy_abs_error": 0.8922978991467971, - "enthalpy_of_reaction_pred": 23.274488643044606, - "enthalpy_of_reaction_ref": 22.363093464722624, - "enthalpy_of_reaction_abs_error": 0.9113951783219818 - }, - "004150": { - "activation_energy_pred": 104.27916754869511, - "activation_energy_ref": 107.22855816298397, - "activation_energy_abs_error": 2.949390614288859, - "enthalpy_of_reaction_pred": 43.272307622246444, - "enthalpy_of_reaction_ref": 43.39178400282981, - "enthalpy_of_reaction_abs_error": 0.11947638058336452 - }, - "005082": { - "activation_energy_pred": 96.90384579679812, - "activation_energy_ref": 96.51471706587472, - "activation_energy_abs_error": 0.38912873092340305, - "enthalpy_of_reaction_pred": 80.05883611610625, - "enthalpy_of_reaction_ref": 80.33134094261914, - "enthalpy_of_reaction_abs_error": 0.2725048265128862 - }, - "001422": { - "activation_energy_pred": 71.0620695821417, - "activation_energy_ref": 73.34415159313357, - "activation_energy_abs_error": 2.2820820109918714, - "enthalpy_of_reaction_pred": 33.08197756810114, - "enthalpy_of_reaction_ref": 30.10604038782185, - "enthalpy_of_reaction_abs_error": 2.9759371802792884 - }, - "003375": { - "activation_energy_pred": 124.41210692643654, - "activation_energy_ref": 127.5215056668676, - "activation_energy_abs_error": 3.109398740431061, - "enthalpy_of_reaction_pred": 64.23848945743521, - "enthalpy_of_reaction_ref": 57.83040812439867, - "enthalpy_of_reaction_abs_error": 6.4080813330365345 - }, - "006607": { - "activation_energy_pred": 68.88888317279634, - "activation_energy_ref": 71.2579420179245, - "activation_energy_abs_error": 2.3690588451281656, - "enthalpy_of_reaction_pred": 12.656277326954296, - "enthalpy_of_reaction_ref": 14.33362930297153, - "enthalpy_of_reaction_abs_error": 1.6773519760172348 - }, - "010762": { - "activation_energy_pred": 76.41058535641059, - "activation_energy_ref": 77.02860590297496, - "activation_energy_abs_error": 0.6180205465643667, - "enthalpy_of_reaction_pred": 28.91576528074802, - "enthalpy_of_reaction_ref": 29.906912939215545, - "enthalpy_of_reaction_abs_error": 0.9911476584675256 - }, - "002095": { - "activation_energy_pred": 82.9751847172447, - "activation_energy_ref": 84.09852647501975, - "activation_energy_abs_error": 1.1233417577750515, - "enthalpy_of_reaction_pred": 74.4400795448164, - "enthalpy_of_reaction_ref": 75.79859011486406, - "enthalpy_of_reaction_abs_error": 1.358510570047656 - }, - "003147": { - "activation_energy_pred": 123.00460277532693, - "activation_energy_ref": 131.1332635715371, - "activation_energy_abs_error": 8.12866079621017, - "enthalpy_of_reaction_pred": 67.66153955299524, - "enthalpy_of_reaction_ref": 66.4284914812306, - "enthalpy_of_reaction_abs_error": 1.2330480717646424 - }, - "011482": { - "activation_energy_pred": 96.6110849333927, - "activation_energy_ref": 100.66159896622412, - "activation_energy_abs_error": 4.0505140328314155, - "enthalpy_of_reaction_pred": 27.384400764334714, - "enthalpy_of_reaction_ref": 26.757937230664538, - "enthalpy_of_reaction_abs_error": 0.6264635336701758 - }, - "006435": { - "activation_energy_pred": 88.14353996020509, - "activation_energy_ref": 88.99536619291757, - "activation_energy_abs_error": 0.851826232712483, - "enthalpy_of_reaction_pred": 74.92426097282441, - "enthalpy_of_reaction_ref": 71.18310254253447, - "enthalpy_of_reaction_abs_error": 3.7411584302899428 - }, - "010550": { - "activation_energy_pred": 75.75750343027175, - "activation_energy_ref": 78.32550855097361, - "activation_energy_abs_error": 2.568005120701855, - "enthalpy_of_reaction_pred": -0.9908829224004876, - "enthalpy_of_reaction_ref": -2.8711692424840294, - "enthalpy_of_reaction_abs_error": 1.8802863200835418 - }, - "004362": { - "activation_energy_pred": 87.55801823333604, - "activation_energy_ref": 89.12883921014145, - "activation_energy_abs_error": 1.5708209768054076, - "enthalpy_of_reaction_pred": 46.661577618157025, - "enthalpy_of_reaction_ref": 44.67359711928293, - "enthalpy_of_reaction_abs_error": 1.9879804988740943 - }, - "001610": { - "activation_energy_pred": 49.38650565475109, - "activation_energy_ref": 49.429131560667884, - "activation_energy_abs_error": 0.04262590591679327, - "enthalpy_of_reaction_pred": 17.813372536649695, - "enthalpy_of_reaction_ref": 19.451891315489775, - "enthalpy_of_reaction_abs_error": 1.63851877884008 - }, - "005076": { - "activation_energy_pred": 114.84107869878062, - "activation_energy_ref": 118.12226267054211, - "activation_energy_abs_error": 3.281183971761493, - "enthalpy_of_reaction_pred": 65.01543174884864, - "enthalpy_of_reaction_ref": 65.90922665741527, - "enthalpy_of_reaction_abs_error": 0.8937949085666332 - }, - "004998": { - "activation_energy_pred": 65.93875447200844, - "activation_energy_ref": 81.7340057277761, - "activation_energy_abs_error": 15.795251255767653, - "enthalpy_of_reaction_pred": -20.718461104595917, - "enthalpy_of_reaction_ref": -17.647777672769735, - "enthalpy_of_reaction_abs_error": 3.0706834318261826 - }, - "000504": { - "activation_energy_pred": 56.16504564657225, - "activation_energy_ref": 58.94710204345756, - "activation_energy_abs_error": 2.7820563968853094, - "enthalpy_of_reaction_pred": 25.515235251630656, - "enthalpy_of_reaction_ref": 26.949698534066556, - "enthalpy_of_reaction_abs_error": 1.4344632824358996 - }, - "002253": { - "activation_energy_pred": 83.30172568029957, - "activation_energy_ref": 84.69942387778428, - "activation_energy_abs_error": 1.397698197484715, - "enthalpy_of_reaction_pred": 14.919544001924805, - "enthalpy_of_reaction_ref": 16.971565958170686, - "enthalpy_of_reaction_abs_error": 2.0520219562458806 - }, - "008769": { - "activation_energy_pred": 75.08190143771935, - "activation_energy_ref": 76.67674378343509, - "activation_energy_abs_error": 1.5948423457157332, - "enthalpy_of_reaction_pred": 56.90820783836534, - "enthalpy_of_reaction_ref": 57.96942669368582, - "enthalpy_of_reaction_abs_error": 1.061218855320476 - }, - "003381": { - "activation_energy_pred": 48.03530166967539, - "activation_energy_ref": 48.24587112531299, - "activation_energy_abs_error": 0.21056945563759655, - "enthalpy_of_reaction_pred": -8.737785770208575, - "enthalpy_of_reaction_ref": -8.951699992758222, - "enthalpy_of_reaction_abs_error": 0.2139142225496471 - }, - "011644": { - "activation_energy_pred": 86.79233597512939, - "activation_energy_ref": 86.51217663142597, - "activation_energy_abs_error": 0.2801593437034171, - "enthalpy_of_reaction_pred": 67.42507885559462, - "enthalpy_of_reaction_ref": 66.30934613625868, - "enthalpy_of_reaction_abs_error": 1.1157327193359379 - }, - "010796": { - "activation_energy_pred": 69.1591239697882, - "activation_energy_ref": 74.49710137679358, - "activation_energy_abs_error": 5.337977407005383, - "enthalpy_of_reaction_pred": 65.84867420635419, - "enthalpy_of_reaction_ref": 69.05924076863448, - "enthalpy_of_reaction_abs_error": 3.2105665622802917 - }, - "007721": { - "activation_energy_pred": 120.16707440663595, - "activation_energy_ref": 122.03972705281922, - "activation_energy_abs_error": 1.872652646183269, - "enthalpy_of_reaction_pred": 37.49591058603255, - "enthalpy_of_reaction_ref": 39.064833747426746, - "enthalpy_of_reaction_abs_error": 1.5689231613941956 - }, - "009489": { - "activation_energy_pred": 101.18265841624816, - "activation_energy_ref": 103.22602044191444, - "activation_energy_abs_error": 2.0433620256662834, - "enthalpy_of_reaction_pred": 78.25723080267198, - "enthalpy_of_reaction_ref": 60.23918780346867, - "enthalpy_of_reaction_abs_error": 18.018042999203317 - }, - "002061": { - "activation_energy_pred": 67.87548018395319, - "activation_energy_ref": 68.89927041178453, - "activation_energy_abs_error": 1.0237902278313413, - "enthalpy_of_reaction_pred": 58.09051132531022, - "enthalpy_of_reaction_ref": 57.58508355545928, - "enthalpy_of_reaction_abs_error": 0.5054277698509395 - }, - "011476": { - "activation_energy_pred": 120.16707440663595, - "activation_energy_ref": 122.95001585691352, - "activation_energy_abs_error": 2.7829414502775762, - "enthalpy_of_reaction_pred": 81.86044142956962, - "enthalpy_of_reaction_ref": 85.66749337565852, - "enthalpy_of_reaction_abs_error": 3.8070519460889045 - }, - "007513": { - "activation_energy_pred": 100.97997781849699, - "activation_energy_ref": 101.74021837287, - "activation_energy_abs_error": 0.7602405543730129, - "enthalpy_of_reaction_pred": 33.84765982630779, - "enthalpy_of_reaction_ref": 34.19149130920414, - "enthalpy_of_reaction_abs_error": 0.34383148289634846 - }, - "004396": { - "activation_energy_pred": 78.89905269560404, - "activation_energy_ref": 78.11826269884477, - "activation_energy_abs_error": 0.7807899967592675, - "enthalpy_of_reaction_pred": 71.68137140860199, - "enthalpy_of_reaction_ref": 59.08711214046343, - "enthalpy_of_reaction_abs_error": 12.594259268138558 - }, - "005244": { - "activation_energy_pred": 79.18055352580268, - "activation_energy_ref": 81.46542804318597, - "activation_energy_abs_error": 2.2848745173832867, - "enthalpy_of_reaction_pred": 56.01866521485499, - "enthalpy_of_reaction_ref": 49.402721695951186, - "enthalpy_of_reaction_abs_error": 6.615943518903805 - }, - "000736": { - "activation_energy_pred": 101.57675957854372, - "activation_energy_ref": 101.44568689735024, - "activation_energy_abs_error": 0.13107268119347282, - "enthalpy_of_reaction_pred": 77.19878768103081, - "enthalpy_of_reaction_ref": 77.355406612769, - "enthalpy_of_reaction_abs_error": 0.15661893173819408 - }, - "002405": { - "activation_energy_pred": 63.99076872685691, - "activation_energy_ref": 64.46479383920087, - "activation_energy_abs_error": 0.47402511234395206, - "enthalpy_of_reaction_pred": 53.28247714508325, - "enthalpy_of_reaction_ref": 55.67680359489168, - "enthalpy_of_reaction_abs_error": 2.394326449808432 - }, - "006899": { - "activation_energy_pred": 100.14673536102055, - "activation_energy_ref": 106.18693608610192, - "activation_energy_abs_error": 6.040200725081377, - "enthalpy_of_reaction_pred": 8.152264043339528, - "enthalpy_of_reaction_ref": 7.967791717121145, - "enthalpy_of_reaction_abs_error": 0.1844723262183834 - }, - "007177": { - "activation_energy_pred": 55.962365048821084, - "activation_energy_ref": 59.21739747247193, - "activation_energy_abs_error": 3.255032423650846, - "enthalpy_of_reaction_pred": 19.164576521754498, - "enthalpy_of_reaction_ref": 19.308830832364038, - "enthalpy_of_reaction_abs_error": 0.14425431060953997 - }, - "008903": { - "activation_energy_pred": 99.9890948960965, - "activation_energy_ref": 102.37696589258849, - "activation_energy_abs_error": 2.3878709964919835, - "enthalpy_of_reaction_pred": 36.82030859350925, - "enthalpy_of_reaction_ref": 38.64369728285237, - "enthalpy_of_reaction_abs_error": 1.823388689343119 - }, - "011012": { - "activation_energy_pred": 132.39547047164524, - "activation_energy_ref": 137.02734281518497, - "activation_energy_abs_error": 4.631872343539726, - "enthalpy_of_reaction_pred": 25.650355650141137, - "enthalpy_of_reaction_ref": 24.431789941416355, - "enthalpy_of_reaction_abs_error": 1.2185657087247819 - }, - "005620": { - "activation_energy_pred": 92.54621294490062, - "activation_energy_ref": 94.03151784071815, - "activation_energy_abs_error": 1.485304895817535, - "enthalpy_of_reaction_pred": 4.616613615682581, - "enthalpy_of_reaction_ref": 2.7295721740520094, - "enthalpy_of_reaction_abs_error": 1.887041441630572 - }, - "001280": { - "activation_energy_pred": 70.12748682577512, - "activation_energy_ref": 70.83779080590466, - "activation_energy_abs_error": 0.7103039801295381, - "enthalpy_of_reaction_pred": -0.4053611955314409, - "enthalpy_of_reaction_ref": -0.7878603296703659, - "enthalpy_of_reaction_abs_error": 0.382499134138925 - }, - "000352": { - "activation_energy_pred": 52.40419455477968, - "activation_energy_ref": 52.153370908490615, - "activation_energy_abs_error": 0.2508236462890636, - "enthalpy_of_reaction_pred": -0.2702407970209606, - "enthalpy_of_reaction_ref": 0.4293144815019332, - "enthalpy_of_reaction_abs_error": 0.6995552785228938 - }, - "005412": { - "activation_energy_pred": 67.6840596194088, - "activation_energy_ref": 67.88603548196261, - "activation_energy_abs_error": 0.20197586255380884, - "enthalpy_of_reaction_pred": 66.0288347376918, - "enthalpy_of_reaction_ref": 65.42967860106728, - "enthalpy_of_reaction_abs_error": 0.5991561366245151 - }, - "000160": { - "activation_energy_pred": 64.99291168243508, - "activation_energy_ref": 65.99223128586891, - "activation_energy_abs_error": 0.9993196034338325, - "enthalpy_of_reaction_pred": 25.988156646402786, - "enthalpy_of_reaction_ref": 27.80286948266439, - "enthalpy_of_reaction_abs_error": 1.8147128362616058 - }, - "002637": { - "activation_energy_pred": 82.99770478368737, - "activation_energy_ref": 95.66635572625091, - "activation_energy_abs_error": 12.668650942563545, - "enthalpy_of_reaction_pred": 79.63095485419035, - "enthalpy_of_reaction_ref": 66.82927367277443, - "enthalpy_of_reaction_abs_error": 12.801681181415915 - }, - "007345": { - "activation_energy_pred": 41.369362009951146, - "activation_energy_ref": 41.020754790341016, - "activation_energy_abs_error": 0.3486072196101304, - "enthalpy_of_reaction_pred": 30.582250195700908, - "enthalpy_of_reaction_ref": 28.031309089943534, - "enthalpy_of_reaction_abs_error": 2.5509411057573743 - }, - "006297": { - "activation_energy_pred": 97.84968858637149, - "activation_energy_ref": 97.87315755771124, - "activation_energy_abs_error": 0.023468971339752898, - "enthalpy_of_reaction_pred": 76.8947667843895, - "enthalpy_of_reaction_ref": 76.94181739259511, - "enthalpy_of_reaction_abs_error": 0.047050608205609024 - }, - "011220": { - "activation_energy_pred": 99.26845277071698, - "activation_energy_ref": 100.61130069513456, - "activation_energy_abs_error": 1.3428479244175833, - "enthalpy_of_reaction_pred": 63.033665904105874, - "enthalpy_of_reaction_ref": 58.39302776439581, - "enthalpy_of_reaction_abs_error": 4.640638139710063 - }, - "009442": { - "activation_energy_pred": 50.39990864356514, - "activation_energy_ref": 54.54340888824663, - "activation_energy_abs_error": 4.143500244681491, - "enthalpy_of_reaction_pred": 16.439648485160433, - "enthalpy_of_reaction_ref": 17.241853229526896, - "enthalpy_of_reaction_abs_error": 0.8022047443664633 - }, - "008590": { - "activation_energy_pred": 106.36227369238622, - "activation_energy_ref": 109.63581763766706, - "activation_energy_abs_error": 3.273543945280835, - "enthalpy_of_reaction_pred": 78.0658102381276, - "enthalpy_of_reaction_ref": 74.3139660693123, - "enthalpy_of_reaction_abs_error": 3.751844168815296 - }, - "003178": { - "activation_energy_pred": 103.97514665208291, - "activation_energy_ref": 106.2152895986219, - "activation_energy_abs_error": 2.240142946538981, - "enthalpy_of_reaction_pred": 88.95426235123887, - "enthalpy_of_reaction_ref": 85.3300723193679, - "enthalpy_of_reaction_abs_error": 3.6241900318709668 - }, - "002896": { - "activation_energy_pred": 63.67548779700883, - "activation_energy_ref": 64.92663263756549, - "activation_energy_abs_error": 1.2511448405566625, - "enthalpy_of_reaction_pred": -7.713122748158639, - "enthalpy_of_reaction_ref": -6.850730202975683, - "enthalpy_of_reaction_abs_error": 0.8623925451829564 - }, - "003944": { - "activation_energy_pred": 86.79233597512939, - "activation_energy_ref": 91.04863704400486, - "activation_energy_abs_error": 4.256301068875473, - "enthalpy_of_reaction_pred": 63.168786302616354, - "enthalpy_of_reaction_ref": 62.542472162342165, - "enthalpy_of_reaction_abs_error": 0.6263141402741894 - }, - "009670": { - "activation_energy_pred": 34.7034223501978, - "activation_energy_ref": 37.03665147713036, - "activation_energy_abs_error": 2.333229126932565, - "enthalpy_of_reaction_pred": -21.258942698623287, - "enthalpy_of_reaction_ref": -18.651133470382774, - "enthalpy_of_reaction_abs_error": 2.6078092282405123 - }, - "002298": { - "activation_energy_pred": 68.13446094776737, - "activation_energy_ref": 70.72098807920702, - "activation_energy_abs_error": 2.5865271314396523, - "enthalpy_of_reaction_pred": 9.424647795938654, - "enthalpy_of_reaction_ref": 9.381114373769378, - "enthalpy_of_reaction_abs_error": 0.04353342216927558 - }, - "006638": { - "activation_energy_pred": 64.29478962349822, - "activation_energy_ref": 64.85603148650262, - "activation_energy_abs_error": 0.5612418630043976, - "enthalpy_of_reaction_pred": -12.1608358657395, - "enthalpy_of_reaction_ref": -12.308370285492856, - "enthalpy_of_reaction_abs_error": 0.1475344197533559 - }, - "004953": { - "activation_energy_pred": 108.0963188065798, - "activation_energy_ref": 114.7452615108923, - "activation_energy_abs_error": 6.648942704312503, - "enthalpy_of_reaction_pred": 19.097016322484706, - "enthalpy_of_reaction_ref": 19.879389533714857, - "enthalpy_of_reaction_abs_error": 0.7823732112301514 - }, - "005881": { - "activation_energy_pred": 95.45130151283229, - "activation_energy_ref": 98.04596267911256, - "activation_energy_abs_error": 2.594661166280275, - "enthalpy_of_reaction_pred": 74.3725193455466, - "enthalpy_of_reaction_ref": 74.44465281907469, - "enthalpy_of_reaction_abs_error": 0.07213347352808341 - }, - "009214": { - "activation_energy_pred": 87.01753663929412, - "activation_energy_ref": 88.01981784912641, - "activation_energy_abs_error": 1.0022812098322902, - "enthalpy_of_reaction_pred": 2.3420869074761868, - "enthalpy_of_reaction_ref": 2.683432721940335, - "enthalpy_of_reaction_abs_error": 0.34134581446414813 - }, - "010339": { - "activation_energy_pred": 98.00732905129553, - "activation_energy_ref": 98.37362106886576, - "activation_energy_abs_error": 0.3662920175702311, - "enthalpy_of_reaction_pred": 28.96080541360425, - "enthalpy_of_reaction_ref": 26.830598056025337, - "enthalpy_of_reaction_abs_error": 2.130207357578911 - }, - "001845": { - "activation_energy_pred": 81.84918139636284, - "activation_energy_ref": 81.47549731083564, - "activation_energy_abs_error": 0.3736840855272021, - "enthalpy_of_reaction_pred": 78.65133196499664, - "enthalpy_of_reaction_ref": 72.06085328728659, - "enthalpy_of_reaction_abs_error": 6.590478677710053 - }, - "000997": { - "activation_energy_pred": 100.75477715430316, - "activation_energy_ref": 103.00226594562992, - "activation_energy_abs_error": 2.2474887913267594, - "enthalpy_of_reaction_pred": 66.78325696269167, - "enthalpy_of_reaction_ref": 68.51132769114338, - "enthalpy_of_reaction_abs_error": 1.728070728451712 - }, - "001079": { - "activation_energy_pred": 71.9178321060026, - "activation_energy_ref": 74.14508545471472, - "activation_energy_abs_error": 2.227253348712111, - "enthalpy_of_reaction_pred": 67.07601782612619, - "enthalpy_of_reaction_ref": 67.60151635896182, - "enthalpy_of_reaction_abs_error": 0.525498532835627 - }, - "004739": { - "activation_energy_pred": 112.3976514924143, - "activation_energy_ref": 113.22544805301004, - "activation_energy_abs_error": 0.8277965605957434, - "enthalpy_of_reaction_pred": 35.53666480764514, - "enthalpy_of_reaction_ref": 36.709399337065406, - "enthalpy_of_reaction_abs_error": 1.1727345294202678 - }, - "000399": { - "activation_energy_pred": 50.85030997192371, - "activation_energy_ref": 51.78543758171145, - "activation_energy_abs_error": 0.9351276097877417, - "enthalpy_of_reaction_pred": 6.3731787962897215, - "enthalpy_of_reaction_ref": 10.244158430577954, - "enthalpy_of_reaction_abs_error": 3.8709796342882328 - }, - "007980": { - "activation_energy_pred": 144.98418759932974, - "activation_energy_ref": 137.36262293465552, - "activation_energy_abs_error": 7.621564664674224, - "enthalpy_of_reaction_pred": 47.494820075662574, - "enthalpy_of_reaction_ref": 47.79928701891913, - "enthalpy_of_reaction_abs_error": 0.304466943256557 - }, - "010937": { - "activation_energy_pred": 82.71620395345963, - "activation_energy_ref": 82.66609747326584, - "activation_energy_abs_error": 0.05010648019379005, - "enthalpy_of_reaction_pred": 46.841738149523735, - "enthalpy_of_reaction_ref": 42.732605781260645, - "enthalpy_of_reaction_abs_error": 4.10913236826309 - }, - "009026": { - "activation_energy_pred": 86.11673398257699, - "activation_energy_ref": 91.31022188879433, - "activation_energy_abs_error": 5.193487906217342, - "enthalpy_of_reaction_pred": 69.96984636085108, - "enthalpy_of_reaction_ref": 67.07620742695872, - "enthalpy_of_reaction_abs_error": 2.893638933892362 - }, - "006852": { - "activation_energy_pred": 69.81220589592704, - "activation_energy_ref": 69.53106889003539, - "activation_energy_abs_error": 0.2811370058916509, - "enthalpy_of_reaction_pred": 32.60905617332901, - "enthalpy_of_reaction_ref": 32.88232373792562, - "enthalpy_of_reaction_abs_error": 0.2732675645966083 - }, - "008332": { - "activation_energy_pred": 119.22123161709169, - "activation_energy_ref": 121.60516954158084, - "activation_energy_abs_error": 2.383937924489146, - "enthalpy_of_reaction_pred": 36.59510792931542, - "enthalpy_of_reaction_ref": 37.785588023107266, - "enthalpy_of_reaction_abs_error": 1.190480093791848 - }, - "002608": { - "activation_energy_pred": 76.72586628622958, - "activation_energy_ref": 80.39235387480585, - "activation_energy_abs_error": 3.666487588576274, - "enthalpy_of_reaction_pred": 49.40902572116465, - "enthalpy_of_reaction_ref": 49.58026740027708, - "enthalpy_of_reaction_abs_error": 0.17124167911242694 - }, - "000963": { - "activation_energy_pred": 66.59183639811818, - "activation_energy_ref": 67.8300884962955, - "activation_energy_abs_error": 1.2382520981773268, - "enthalpy_of_reaction_pred": 59.90337667198037, - "enthalpy_of_reaction_ref": 59.94818355856114, - "enthalpy_of_reaction_abs_error": 0.0448068865807727 - }, - "007974": { - "activation_energy_pred": 59.65565594137297, - "activation_energy_ref": 55.87304606876569, - "activation_energy_abs_error": 3.7826098726072814, - "enthalpy_of_reaction_pred": 55.692124251800124, - "enthalpy_of_reaction_ref": 46.70426777828834, - "enthalpy_of_reaction_abs_error": 8.987856473511783 - }, - "008100": { - "activation_energy_pred": 92.03951145053725, - "activation_energy_ref": 93.95902066983399, - "activation_energy_abs_error": 1.9195092192967422, - "enthalpy_of_reaction_pred": 37.24818985545426, - "enthalpy_of_reaction_ref": 37.354822928027716, - "enthalpy_of_reaction_abs_error": 0.10663307257345878 - }, - "011811": { - "activation_energy_pred": 67.04223772650585, - "activation_energy_ref": 68.91413579697837, - "activation_energy_abs_error": 1.8718980704725254, - "enthalpy_of_reaction_pred": 65.15055214738823, - "enthalpy_of_reaction_ref": 62.990403468720615, - "enthalpy_of_reaction_abs_error": 2.1601486786676105 - }, - "007148": { - "activation_energy_pred": 58.30445195629727, - "activation_energy_ref": 59.69125608887407, - "activation_energy_abs_error": 1.386804132576799, - "enthalpy_of_reaction_pred": 6.89114032391808, - "enthalpy_of_reaction_ref": 8.118254301720299, - "enthalpy_of_reaction_abs_error": 1.2271139778022189 - }, - "000709": { - "activation_energy_pred": 39.331295999116264, - "activation_energy_ref": 44.973781011707615, - "activation_energy_abs_error": 5.642485012591351, - "enthalpy_of_reaction_pred": 26.506118174031144, - "enthalpy_of_reaction_ref": 33.98096753592836, - "enthalpy_of_reaction_abs_error": 7.474849361897213 - }, - "008564": { - "activation_energy_pred": 94.47167862366769, - "activation_energy_ref": 109.45891839350224, - "activation_energy_abs_error": 14.98723976983456, - "enthalpy_of_reaction_pred": 26.641238572541624, - "enthalpy_of_reaction_ref": 26.98496462791809, - "enthalpy_of_reaction_abs_error": 0.3437260553764645 - }, - "002862": { - "activation_energy_pred": 49.75808675066219, - "activation_energy_ref": 54.05608115796349, - "activation_energy_abs_error": 4.297994407301303, - "enthalpy_of_reaction_pred": 13.714720448595472, - "enthalpy_of_reaction_ref": 16.023679360514507, - "enthalpy_of_reaction_abs_error": 2.308958911919035 - }, - "011449": { - "activation_energy_pred": 91.22878905947437, - "activation_energy_ref": 94.9858798966452, - "activation_energy_abs_error": 3.7570908371708356, - "enthalpy_of_reaction_pred": 64.38486988915247, - "enthalpy_of_reaction_ref": 62.09747258009156, - "enthalpy_of_reaction_abs_error": 2.287397309060907 - }, - "009684": { - "activation_energy_pred": 52.29159422268276, - "activation_energy_ref": 53.9277259822702, - "activation_energy_abs_error": 1.6361317595874425, - "enthalpy_of_reaction_pred": 18.4889745292312, - "enthalpy_of_reaction_ref": 18.94778423354728, - "enthalpy_of_reaction_abs_error": 0.4588097043160815 - }, - "008756": { - "activation_energy_pred": 60.93929972717888, - "activation_energy_ref": 62.730789944849676, - "activation_energy_abs_error": 1.7914902176707983, - "enthalpy_of_reaction_pred": -2.544767505256459, - "enthalpy_of_reaction_ref": -1.039657784102019, - "enthalpy_of_reaction_abs_error": 1.5051097211544402 - }, - "005049": { - "activation_energy_pred": 58.61973288614536, - "activation_energy_ref": 61.62409287887567, - "activation_energy_abs_error": 3.004359992730315, - "enthalpy_of_reaction_pred": 37.991352047232795, - "enthalpy_of_reaction_ref": 32.65079126202909, - "enthalpy_of_reaction_abs_error": 5.3405607852037065 - }, - "005875": { - "activation_energy_pred": 84.9456905288389, - "activation_energy_ref": 89.14630191965261, - "activation_energy_abs_error": 4.2006113908137195, - "enthalpy_of_reaction_pred": 17.092730411270168, - "enthalpy_of_reaction_ref": 17.24238516931655, - "enthalpy_of_reaction_abs_error": 0.14965475804638118 - }, - "004907": { - "activation_energy_pred": 111.12526773978607, - "activation_energy_ref": 114.67772549242363, - "activation_energy_abs_error": 3.552457752637565, - "enthalpy_of_reaction_pred": 75.49852266645757, - "enthalpy_of_reaction_ref": 79.39668695052387, - "enthalpy_of_reaction_abs_error": 3.898164284066297 - }, - "001449": { - "activation_energy_pred": 80.35159697956988, - "activation_energy_ref": 85.36036947969114, - "activation_energy_abs_error": 5.0087725001212675, - "enthalpy_of_reaction_pred": 70.87064901756821, - "enthalpy_of_reaction_ref": 69.83184741032892, - "enthalpy_of_reaction_abs_error": 1.038801607239293 - }, - "010709": { - "activation_energy_pred": 68.9114032391808, - "activation_energy_ref": 69.96149061192409, - "activation_energy_abs_error": 1.0500873727432918, - "enthalpy_of_reaction_pred": 48.553263197274646, - "enthalpy_of_reaction_ref": 49.280674621724756, - "enthalpy_of_reaction_abs_error": 0.7274114244501106 - }, - "009624": { - "activation_energy_pred": 73.30281619069865, - "activation_energy_ref": 77.14852948515909, - "activation_energy_abs_error": 3.845713294460438, - "enthalpy_of_reaction_pred": 39.027275102445856, - "enthalpy_of_reaction_ref": 37.70958451763727, - "enthalpy_of_reaction_abs_error": 1.317690584808588 - }, - "003910": { - "activation_energy_pred": 62.79720520670526, - "activation_energy_ref": 66.31619057009812, - "activation_energy_abs_error": 3.518985363392858, - "enthalpy_of_reaction_pred": 49.90446718237945, - "enthalpy_of_reaction_ref": 46.3198478956765, - "enthalpy_of_reaction_abs_error": 3.584619286702946 - }, - "009416": { - "activation_energy_pred": 71.16340988100274, - "activation_energy_ref": 71.94138314342126, - "activation_energy_abs_error": 0.7779732624185272, - "enthalpy_of_reaction_pred": 9.616068360483041, - "enthalpy_of_reaction_ref": 6.260536793677602, - "enthalpy_of_reaction_abs_error": 3.355531566805439 - }, - "004309": { - "activation_energy_pred": 100.90115758602042, - "activation_energy_ref": 103.03787183592794, - "activation_energy_abs_error": 2.136714249907527, - "enthalpy_of_reaction_pred": 91.75801062029495, - "enthalpy_of_reaction_ref": 92.66965635563247, - "enthalpy_of_reaction_abs_error": 0.9116457353375154 - }, - "010963": { - "activation_energy_pred": 65.89371433915221, - "activation_energy_ref": 67.41135884416872, - "activation_energy_abs_error": 1.5176445050165057, - "enthalpy_of_reaction_pred": -7.499182117229793, - "enthalpy_of_reaction_ref": -6.519081104197539, - "enthalpy_of_reaction_abs_error": 0.9801010130322538 - }, - "003548": { - "activation_energy_pred": 90.26042620348744, - "activation_energy_ref": 92.332548301114, - "activation_energy_abs_error": 2.0721220976265613, - "enthalpy_of_reaction_pred": 67.92052031678031, - "enthalpy_of_reaction_ref": 69.64712199391215, - "enthalpy_of_reaction_abs_error": 1.726601677131839 - }, - "006806": { - "activation_energy_pred": 104.77460900990991, - "activation_energy_ref": 107.74195200836402, - "activation_energy_abs_error": 2.9673429984541144, - "enthalpy_of_reaction_pred": 35.987066136003705, - "enthalpy_of_reaction_ref": 38.648737689771224, - "enthalpy_of_reaction_abs_error": 2.661671553767519 - }, - "009072": { - "activation_energy_pred": 83.84220727434149, - "activation_energy_ref": 85.73184283831506, - "activation_energy_abs_error": 1.8896355639735702, - "enthalpy_of_reaction_pred": 80.19395651461673, - "enthalpy_of_reaction_ref": 82.66140614991309, - "enthalpy_of_reaction_abs_error": 2.4674496352963615 - }, - "001811": { - "activation_energy_pred": 68.06690074852668, - "activation_energy_ref": 71.06389839985059, - "activation_energy_abs_error": 2.996997651323909, - "enthalpy_of_reaction_pred": 64.59881052013952, - "enthalpy_of_reaction_ref": 66.52351053108578, - "enthalpy_of_reaction_abs_error": 1.9247000109462533 - }, - "006208": { - "activation_energy_pred": 109.1435018950142, - "activation_energy_ref": 112.09355535308714, - "activation_energy_abs_error": 2.9500534580729436, - "enthalpy_of_reaction_pred": 74.55267987691332, - "enthalpy_of_reaction_ref": 76.83223497789004, - "enthalpy_of_reaction_abs_error": 2.2795551009767223 - }, - "008392": { - "activation_energy_pred": 99.96657482968294, - "activation_energy_ref": 102.7446138280502, - "activation_energy_abs_error": 2.778038998367265, - "enthalpy_of_reaction_pred": 19.277176853851415, - "enthalpy_of_reaction_ref": 19.134635024500312, - "enthalpy_of_reaction_abs_error": 0.14254182935110293 - }, - "009240": { - "activation_energy_pred": 58.462092421221314, - "activation_energy_ref": 61.267540439992445, - "activation_energy_abs_error": 2.8054480187711306, - "enthalpy_of_reaction_pred": 31.010131457616808, - "enthalpy_of_reaction_ref": 36.34374832492904, - "enthalpy_of_reaction_abs_error": 5.33361686731223 - }, - "008968": { - "activation_energy_pred": 81.70280096464558, - "activation_energy_ref": 79.94213466890506, - "activation_energy_abs_error": 1.7606662957405206, - "enthalpy_of_reaction_pred": 74.42881951160962, - "enthalpy_of_reaction_ref": 72.42143653309904, - "enthalpy_of_reaction_abs_error": 2.0073829785105772 - }, - "011079": { - "activation_energy_pred": 75.78002349671442, - "activation_energy_ref": 75.58941994229099, - "activation_energy_abs_error": 0.1906035544234328, - "enthalpy_of_reaction_pred": 9.075586766470224, - "enthalpy_of_reaction_ref": 8.62310253517353, - "enthalpy_of_reaction_abs_error": 0.4524842312966939 - }, - "010997": { - "activation_energy_pred": 115.68558118946385, - "activation_energy_ref": 116.08922561068903, - "activation_energy_abs_error": 0.40364442122518085, - "enthalpy_of_reaction_pred": 68.39344171158154, - "enthalpy_of_reaction_ref": 66.01693708595121, - "enthalpy_of_reaction_abs_error": 2.376504625630332 - }, - "008154": { - "activation_energy_pred": 56.00740518167731, - "activation_energy_ref": 56.26635964284651, - "activation_energy_abs_error": 0.2589544611691963, - "enthalpy_of_reaction_pred": 41.34684194350848, - "enthalpy_of_reaction_ref": 36.913228525721934, - "enthalpy_of_reaction_abs_error": 4.433613417786546 - }, - "007920": { - "activation_energy_pred": 61.38970105556655, - "activation_energy_ref": 63.56283516026451, - "activation_energy_abs_error": 2.173134104697965, - "enthalpy_of_reaction_pred": 25.920596447132993, - "enthalpy_of_reaction_ref": 24.398393198120175, - "enthalpy_of_reaction_abs_error": 1.5222032490128186 - }, - "009086": { - "activation_energy_pred": 127.37349566040211, - "activation_energy_ref": 130.52161875166348, - "activation_energy_abs_error": 3.1481230912613682, - "enthalpy_of_reaction_pred": 77.85186960714054, - "enthalpy_of_reaction_ref": 85.64459003365482, - "enthalpy_of_reaction_abs_error": 7.792720426514279 - }, - "011845": { - "activation_energy_pred": 96.94888592965435, - "activation_energy_ref": 94.7781547527702, - "activation_energy_abs_error": 2.1707311768841464, - "enthalpy_of_reaction_pred": 28.285203421051847, - "enthalpy_of_reaction_ref": 29.654420769104036, - "enthalpy_of_reaction_abs_error": 1.3692173480521888 - }, - "000339": { - "activation_energy_pred": 88.63898142139078, - "activation_energy_ref": 95.83226922506583, - "activation_energy_abs_error": 7.193287803675048, - "enthalpy_of_reaction_pred": 18.275033898244146, - "enthalpy_of_reaction_ref": 18.931959449168062, - "enthalpy_of_reaction_abs_error": 0.6569255509239156 - }, - "004799": { - "activation_energy_pred": 91.27382919230149, - "activation_energy_ref": 92.69450773790595, - "activation_energy_abs_error": 1.42067854560446, - "enthalpy_of_reaction_pred": 71.50121087726438, - "enthalpy_of_reaction_ref": 72.88124176161364, - "enthalpy_of_reaction_abs_error": 1.380030884349253 - }, - "005479": { - "activation_energy_pred": 130.04212353096227, - "activation_energy_ref": 134.52035978951608, - "activation_energy_abs_error": 4.478236258553807, - "enthalpy_of_reaction_pred": 95.36122124717804, - "enthalpy_of_reaction_ref": 103.95062850916293, - "enthalpy_of_reaction_abs_error": 8.589407261984888 - }, - "000937": { - "activation_energy_pred": 60.24117766824202, - "activation_energy_ref": 62.275429867819184, - "activation_energy_abs_error": 2.0342521995771676, - "enthalpy_of_reaction_pred": 55.10660252493108, - "enthalpy_of_reaction_ref": 53.0821987890813, - "enthalpy_of_reaction_abs_error": 2.0244037358497735 - }, - "010399": { - "activation_energy_pred": 75.44222250042367, - "activation_energy_ref": 105.72264479252044, - "activation_energy_abs_error": 30.280422292096773, - "enthalpy_of_reaction_pred": 76.25294489145745, - "enthalpy_of_reaction_ref": 105.40267659389065, - "enthalpy_of_reaction_abs_error": 29.1497317024332 - }, - "008366": { - "activation_energy_pred": 78.07707027133438, - "activation_energy_ref": 79.92404237919254, - "activation_energy_abs_error": 1.8469721078581642, - "enthalpy_of_reaction_pred": 16.41712841874687, - "enthalpy_of_reaction_ref": 16.32290950132301, - "enthalpy_of_reaction_abs_error": 0.09421891742385924 - }, - "005821": { - "activation_energy_pred": 93.89741693000542, - "activation_energy_ref": 98.15516670566285, - "activation_energy_abs_error": 4.25774977565743, - "enthalpy_of_reaction_pred": 29.354906575899804, - "enthalpy_of_reaction_ref": 29.88295017305063, - "enthalpy_of_reaction_abs_error": 0.5280435971508268 - }, - "006698": { - "activation_energy_pred": 60.84921946155373, - "activation_energy_ref": 61.28922829614021, - "activation_energy_abs_error": 0.44000883458647877, - "enthalpy_of_reaction_pred": 9.188187098567141, - "enthalpy_of_reaction_ref": 8.875369115645299, - "enthalpy_of_reaction_abs_error": 0.3128179829218425 - }, - "002238": { - "activation_energy_pred": 82.43470312320278, - "activation_energy_ref": 83.63946930051316, - "activation_energy_abs_error": 1.2047661773103755, - "enthalpy_of_reaction_pred": 54.11571960253059, - "enthalpy_of_reaction_ref": 55.79429124810849, - "enthalpy_of_reaction_abs_error": 1.6785716455779038 - }, - "008702": { - "activation_energy_pred": 76.29798502431368, - "activation_energy_ref": 77.68178431841079, - "activation_energy_abs_error": 1.3837992940971162, - "enthalpy_of_reaction_pred": 76.90602681759628, - "enthalpy_of_reaction_ref": 74.88131029068609, - "enthalpy_of_reaction_abs_error": 2.024716526910197 - }, - "002836": { - "activation_energy_pred": 105.7654919323104, - "activation_energy_ref": 107.18663482130796, - "activation_energy_abs_error": 1.421142888997565, - "enthalpy_of_reaction_pred": 56.73930734024907, - "enthalpy_of_reaction_ref": 53.447088193002855, - "enthalpy_of_reaction_abs_error": 3.2922191472462146 - }, - "007578": { - "activation_energy_pred": 89.22450314825983, - "activation_energy_ref": 88.67818532852107, - "activation_energy_abs_error": 0.5463178197387606, - "enthalpy_of_reaction_pred": 8.670225570938783, - "enthalpy_of_reaction_ref": 7.480595324537717, - "enthalpy_of_reaction_abs_error": 1.189630246401066 - }, - "008530": { - "activation_energy_pred": 74.04597838252084, - "activation_energy_ref": 76.80353890793049, - "activation_energy_abs_error": 2.7575605254096445, - "enthalpy_of_reaction_pred": -9.863789091090439, - "enthalpy_of_reaction_ref": -9.600158658606233, - "enthalpy_of_reaction_abs_error": 0.2636304324842058 - }, - "010352": { - "activation_energy_pred": 64.8577912839537, - "activation_energy_ref": 66.90298965532565, - "activation_energy_abs_error": 2.045198371371953, - "enthalpy_of_reaction_pred": 40.828880415909225, - "enthalpy_of_reaction_ref": 42.1508519348281, - "enthalpy_of_reaction_abs_error": 1.3219715189188719 - }, - "011280": { - "activation_energy_pred": 93.59339603336412, - "activation_energy_ref": 97.95631812224747, - "activation_energy_abs_error": 4.3629220888833515, - "enthalpy_of_reaction_pred": 30.492169930017553, - "enthalpy_of_reaction_ref": 32.55245720522362, - "enthalpy_of_reaction_abs_error": 2.060287275206065 - }, - "006237": { - "activation_energy_pred": 124.23194639509893, - "activation_energy_ref": 126.98862439001095, - "activation_energy_abs_error": 2.7566779949120246, - "enthalpy_of_reaction_pred": 18.218733732181136, - "enthalpy_of_reaction_ref": 19.549273691460257, - "enthalpy_of_reaction_abs_error": 1.3305399592791218 - }, - "003745": { - "activation_energy_pred": 117.892547698415, - "activation_energy_ref": 126.54761645811959, - "activation_energy_abs_error": 8.65506875970459, - "enthalpy_of_reaction_pred": 39.63531689574302, - "enthalpy_of_reaction_ref": 41.528084384364774, - "enthalpy_of_reaction_abs_error": 1.8927674886217574 - }, - "002697": { - "activation_energy_pred": 69.0915637705184, - "activation_energy_ref": 69.5545004066953, - "activation_energy_abs_error": 0.4629366361768916, - "enthalpy_of_reaction_pred": 42.74308606144041, - "enthalpy_of_reaction_ref": 43.02773044144851, - "enthalpy_of_reaction_abs_error": 0.2846443800081033 - }, - "001012": { - "activation_energy_pred": 101.13761828342103, - "activation_energy_ref": 97.20587731068372, - "activation_energy_abs_error": 3.931740972737316, - "enthalpy_of_reaction_pred": 29.884128136734944, - "enthalpy_of_reaction_ref": 31.433481097075855, - "enthalpy_of_reaction_abs_error": 1.5493529603409115 - }, - "004560": { - "activation_energy_pred": 85.76767295310856, - "activation_energy_ref": 88.8323232359835, - "activation_energy_abs_error": 3.0646502828749362, - "enthalpy_of_reaction_pred": 83.94354757323163, - "enthalpy_of_reaction_ref": 84.92225424083881, - "enthalpy_of_reaction_abs_error": 0.9787066676071845 - }, - "001220": { - "activation_energy_pred": 81.55642053292831, - "activation_energy_ref": 84.0902962492546, - "activation_energy_abs_error": 2.5338757163262926, - "enthalpy_of_reaction_pred": 50.974170337227406, - "enthalpy_of_reaction_ref": 53.3142081721453, - "enthalpy_of_reaction_abs_error": 2.3400378349178936 - }, - "005680": { - "activation_energy_pred": 70.74678865223541, - "activation_energy_ref": 72.41098134717322, - "activation_energy_abs_error": 1.6641926949378103, - "enthalpy_of_reaction_pred": 67.08727785930387, - "enthalpy_of_reaction_ref": 67.5859384368814, - "enthalpy_of_reaction_abs_error": 0.4986605775775388 - }, - "004752": { - "activation_energy_pred": 78.80897242992069, - "activation_energy_ref": 81.04959102137946, - "activation_energy_abs_error": 2.2406185914587695, - "enthalpy_of_reaction_pred": -3.535650427627843, - "enthalpy_of_reaction_ref": -3.4191609469417017, - "enthalpy_of_reaction_abs_error": 0.11648948068614118 - }, - "010160": { - "activation_energy_pred": 59.94841680480749, - "activation_energy_ref": 61.4118350459903, - "activation_energy_abs_error": 1.4634182411828078, - "enthalpy_of_reaction_pred": -24.11899113372783, - "enthalpy_of_reaction_ref": -23.61039080034243, - "enthalpy_of_reaction_abs_error": 0.5086003333854023 - }, - "006005": { - "activation_energy_pred": 75.63364306496806, - "activation_energy_ref": 78.32130040987977, - "activation_energy_abs_error": 2.687657344911713, - "enthalpy_of_reaction_pred": -24.051430934487144, - "enthalpy_of_reaction_ref": -23.66062274359865, - "enthalpy_of_reaction_abs_error": 0.3908081908884924 - }, - "009871": { - "activation_energy_pred": 77.96446993923746, - "activation_energy_ref": 81.062886754371, - "activation_energy_abs_error": 3.0984168151335325, - "enthalpy_of_reaction_pred": 50.219748112227535, - "enthalpy_of_reaction_ref": 48.61793308777851, - "enthalpy_of_reaction_abs_error": 1.6018150244490243 - }, - "003577": { - "activation_energy_pred": 66.8845972615527, - "activation_energy_ref": 68.61304603188182, - "activation_energy_abs_error": 1.7284487703291234, - "enthalpy_of_reaction_pred": 10.179070020938525, - "enthalpy_of_reaction_ref": 9.51538890885422, - "enthalpy_of_reaction_abs_error": 0.6636811120843049 - }, - "006839": { - "activation_energy_pred": 47.449779942806344, - "activation_energy_ref": 46.87819620440132, - "activation_energy_abs_error": 0.5715837384050246, - "enthalpy_of_reaction_pred": 13.557079983642325, - "enthalpy_of_reaction_ref": 13.809126846084837, - "enthalpy_of_reaction_abs_error": 0.25204686244251207 - }, - "000796": { - "activation_energy_pred": 48.57578326368821, - "activation_energy_ref": 49.64527261033072, - "activation_energy_abs_error": 1.0694893466425128, - "enthalpy_of_reaction_pred": 10.156549954524962, - "enthalpy_of_reaction_ref": 10.339184634038247, - "enthalpy_of_reaction_abs_error": 0.18263467951328494 - }, - "001644": { - "activation_energy_pred": 75.01434123847866, - "activation_energy_ref": 76.97847731044749, - "activation_energy_abs_error": 1.9641360719688237, - "enthalpy_of_reaction_pred": 43.542548419267405, - "enthalpy_of_reaction_ref": 35.75483779591741, - "enthalpy_of_reaction_abs_error": 7.787710623349994 - }, - "004336": { - "activation_energy_pred": 87.37785770196933, - "activation_energy_ref": 87.46175474347547, - "activation_energy_abs_error": 0.08389704150613397, - "enthalpy_of_reaction_pred": 78.76393229709356, - "enthalpy_of_reaction_ref": 75.4176369709894, - "enthalpy_of_reaction_abs_error": 3.346295326104155 - }, - "006461": { - "activation_energy_pred": 95.39500134679838, - "activation_energy_ref": 95.85556444668327, - "activation_energy_abs_error": 0.46056309988489375, - "enthalpy_of_reaction_pred": 66.07387487051892, - "enthalpy_of_reaction_ref": 63.778384531266056, - "enthalpy_of_reaction_abs_error": 2.295490339252865 - }, - "010504": { - "activation_energy_pred": 88.45882089002407, - "activation_energy_ref": 90.38809919773485, - "activation_energy_abs_error": 1.9292783077107742, - "enthalpy_of_reaction_pred": 13.219278987380676, - "enthalpy_of_reaction_ref": 14.629995239607524, - "enthalpy_of_reaction_abs_error": 1.4107162522268482 - }, - "009429": { - "activation_energy_pred": 71.09584968173294, - "activation_energy_ref": 72.10392340243561, - "activation_energy_abs_error": 1.0080737207026687, - "enthalpy_of_reaction_pred": 64.09210902571795, - "enthalpy_of_reaction_ref": 64.52899646467995, - "enthalpy_of_reaction_abs_error": 0.4368874389620032 - }, - "003113": { - "activation_energy_pred": 85.02451076128636, - "activation_energy_ref": 86.42158641770948, - "activation_energy_abs_error": 1.3970756564231124, - "enthalpy_of_reaction_pred": 69.7671657630708, - "enthalpy_of_reaction_ref": 70.2541032890731, - "enthalpy_of_reaction_abs_error": 0.48693752600229345 - }, - "006653": { - "activation_energy_pred": 74.94678103920887, - "activation_energy_ref": 76.18409113347298, - "activation_energy_abs_error": 1.237310094264103, - "enthalpy_of_reaction_pred": 1.0584431216411758, - "enthalpy_of_reaction_ref": 0.6383372521959245, - "enthalpy_of_reaction_abs_error": 0.4201058694452513 - }, - "007781": { - "activation_energy_pred": 90.87972802997683, - "activation_energy_ref": 94.56346312450478, - "activation_energy_abs_error": 3.683735094527947, - "enthalpy_of_reaction_pred": 15.392465396726038, - "enthalpy_of_reaction_ref": 15.872961567773018, - "enthalpy_of_reaction_abs_error": 0.4804961710469797 - }, - "010736": { - "activation_energy_pred": 109.74028365509002, - "activation_energy_ref": 111.08891441614833, - "activation_energy_abs_error": 1.3486307610583026, - "enthalpy_of_reaction_pred": 33.12701770092826, - "enthalpy_of_reaction_ref": 34.08783898429829, - "enthalpy_of_reaction_abs_error": 0.9608212833700236 - }, - "003321": { - "activation_energy_pred": 98.514030545688, - "activation_energy_ref": 102.13371957221534, - "activation_energy_abs_error": 3.6196890265273396, - "enthalpy_of_reaction_pred": -1.2723837526282296, - "enthalpy_of_reaction_ref": -0.6858970719913486, - "enthalpy_of_reaction_abs_error": 0.5864866806368809 - }, - "004938": { - "activation_energy_pred": 67.3124785234977, - "activation_energy_ref": 70.94608437892748, - "activation_energy_abs_error": 3.633605855429778, - "enthalpy_of_reaction_pred": -14.097561577684246, - "enthalpy_of_reaction_ref": -12.727443750045495, - "enthalpy_of_reaction_abs_error": 1.370117827638751 - }, - "001476": { - "activation_energy_pred": 76.72586628625868, - "activation_energy_ref": 79.01603952923324, - "activation_energy_abs_error": 2.2901732429745607, - "enthalpy_of_reaction_pred": 17.340451141877566, - "enthalpy_of_reaction_ref": 15.741938912135083, - "enthalpy_of_reaction_abs_error": 1.5985122297424823 - }, - "004104": { - "activation_energy_pred": 69.00148350486415, - "activation_energy_ref": 70.19927214071504, - "activation_energy_abs_error": 1.197788635850884, - "enthalpy_of_reaction_pred": 16.788709514628863, - "enthalpy_of_reaction_ref": 17.270518049481325, - "enthalpy_of_reaction_abs_error": 0.4818085348524619 - }, - "000762": { - "activation_energy_pred": 90.27168623672333, - "activation_energy_ref": 93.23295897690696, - "activation_energy_abs_error": 2.961272740183631, - "enthalpy_of_reaction_pred": 36.426207431184594, - "enthalpy_of_reaction_ref": 39.127175242610974, - "enthalpy_of_reaction_abs_error": 2.7009678114263806 - }, - "005210": { - "activation_energy_pred": 128.4319387820433, - "activation_energy_ref": 131.92604752862826, - "activation_energy_abs_error": 3.4941087465849705, - "enthalpy_of_reaction_pred": 39.95059782557655, - "enthalpy_of_reaction_ref": 41.81672536593396, - "enthalpy_of_reaction_abs_error": 1.866127540357411 - }, - "006495": { - "activation_energy_pred": 95.10224048336386, - "activation_energy_ref": 94.22534346202156, - "activation_energy_abs_error": 0.8768970213423017, - "enthalpy_of_reaction_pred": 69.51944503249251, - "enthalpy_of_reaction_ref": 72.73330352202174, - "enthalpy_of_reaction_abs_error": 3.2138584895292297 - }, - "011422": { - "activation_energy_pred": 87.22021723704529, - "activation_energy_ref": 88.29785536421696, - "activation_energy_abs_error": 1.0776381271716673, - "enthalpy_of_reaction_pred": 50.19722804578487, - "enthalpy_of_reaction_ref": 51.077772583346814, - "enthalpy_of_reaction_abs_error": 0.8805445375619456 - }, - "002809": { - "activation_energy_pred": 73.68565731978742, - "activation_energy_ref": 77.50487327715382, - "activation_energy_abs_error": 3.8192159573663957, - "enthalpy_of_reaction_pred": 67.01971766006318, - "enthalpy_of_reaction_ref": 71.34861525107408, - "enthalpy_of_reaction_abs_error": 4.3288975910109 - }, - "007547": { - "activation_energy_pred": 103.63734565579216, - "activation_energy_ref": 107.38916719891131, - "activation_energy_abs_error": 3.7518215431191493, - "enthalpy_of_reaction_pred": 59.72321614061366, - "enthalpy_of_reaction_ref": 61.498437248781556, - "enthalpy_of_reaction_abs_error": 1.775221108167898 - }, - "002035": { - "activation_energy_pred": 95.74406237629591, - "activation_energy_ref": 96.94036394293653, - "activation_energy_abs_error": 1.1963015666406136, - "enthalpy_of_reaction_pred": 32.47393577481853, - "enthalpy_of_reaction_ref": 34.08378270047251, - "enthalpy_of_reaction_abs_error": 1.609846925653983 - }, - "011610": { - "activation_energy_pred": 84.58536946613458, - "activation_energy_ref": 83.76029819055111, - "activation_energy_abs_error": 0.8250712755834684, - "enthalpy_of_reaction_pred": 79.20307359224535, - "enthalpy_of_reaction_ref": 67.29228321556002, - "enthalpy_of_reaction_abs_error": 11.910790376685327 - }, - "007775": { - "activation_energy_pred": 86.4770550452813, - "activation_energy_ref": 88.01679494787822, - "activation_energy_abs_error": 1.5397399025969207, - "enthalpy_of_reaction_pred": 55.24172292344156, - "enthalpy_of_reaction_ref": 58.6602519111475, - "enthalpy_of_reaction_abs_error": 3.4185289877059404 - }, - "002207": { - "activation_energy_pred": 84.5741094329278, - "activation_energy_ref": 86.88428565708455, - "activation_energy_abs_error": 2.3101762241567485, - "enthalpy_of_reaction_pred": 24.06269096766482, - "enthalpy_of_reaction_ref": 27.167983908962924, - "enthalpy_of_reaction_abs_error": 3.105292941298103 - }, - "000550": { - "activation_energy_pred": 76.65830608701799, - "activation_energy_ref": 77.62097011844162, - "activation_energy_abs_error": 0.9626640314236283, - "enthalpy_of_reaction_pred": 47.52860017528292, - "enthalpy_of_reaction_ref": 48.486901082244, - "enthalpy_of_reaction_abs_error": 0.9583009069610853 - }, - "001482": { - "activation_energy_pred": 83.67330677621067, - "activation_energy_ref": 87.11245907490957, - "activation_energy_abs_error": 3.4391522986989003, - "enthalpy_of_reaction_pred": -6.2830985306354705, - "enthalpy_of_reaction_ref": -5.121945618535392, - "enthalpy_of_reaction_abs_error": 1.1611529121000785 - }, - "005022": { - "activation_energy_pred": 85.05829086093581, - "activation_energy_ref": 85.77045010629809, - "activation_energy_abs_error": 0.7121592453622725, - "enthalpy_of_reaction_pred": 36.34738719870802, - "enthalpy_of_reaction_ref": 36.354745302553056, - "enthalpy_of_reaction_abs_error": 0.007358103845035657 - }, - "007311": { - "activation_energy_pred": 90.14782587141963, - "activation_energy_ref": 90.99011363007594, - "activation_energy_abs_error": 0.8422877586563118, - "enthalpy_of_reaction_pred": 33.08197756810114, - "enthalpy_of_reaction_ref": 33.70374258281663, - "enthalpy_of_reaction_abs_error": 0.6217650147154927 - }, - "011274": { - "activation_energy_pred": 81.45508023403818, - "activation_energy_ref": 76.73843097451027, - "activation_energy_abs_error": 4.716649259527912, - "enthalpy_of_reaction_pred": -1.441284250759054, - "enthalpy_of_reaction_ref": -0.6516202467610128, - "enthalpy_of_reaction_abs_error": 0.7896640039980412 - }, - "008359": { - "activation_energy_pred": 90.01270547290915, - "activation_energy_ref": 89.13332282798365, - "activation_energy_abs_error": 0.8793826449254993, - "enthalpy_of_reaction_pred": -4.25629255300737, - "enthalpy_of_reaction_ref": -7.382566551066702, - "enthalpy_of_reaction_abs_error": 3.1262739980593324 - }, - "002663": { - "activation_energy_pred": 57.49372956523439, - "activation_energy_ref": 55.0163944507658, - "activation_energy_abs_error": 2.4773351144685876, - "enthalpy_of_reaction_pred": 24.952233591175172, - "enthalpy_of_reaction_ref": 27.4088717350387, - "enthalpy_of_reaction_abs_error": 2.456638143863529 - }, - "000134": { - "activation_energy_pred": 68.61864237577538, - "activation_energy_ref": 72.39171605397132, - "activation_energy_abs_error": 3.773073678195942, - "enthalpy_of_reaction_pred": 60.759139195870375, - "enthalpy_of_reaction_ref": 66.87074840793503, - "enthalpy_of_reaction_abs_error": 6.11160921206465 - }, - "005446": { - "activation_energy_pred": 124.40084689322975, - "activation_energy_ref": 128.45308787474642, - "activation_energy_abs_error": 4.052240981516661, - "enthalpy_of_reaction_pred": 22.33990588670713, - "enthalpy_of_reaction_ref": 23.017834378697444, - "enthalpy_of_reaction_abs_error": 0.6779284919903148 - }, - "000908": { - "activation_energy_pred": 146.785792912764, - "activation_energy_ref": 145.3454972806503, - "activation_energy_abs_error": 1.4402956321137026, - "enthalpy_of_reaction_pred": 107.13921598379966, - "enthalpy_of_reaction_ref": 103.37667717799195, - "enthalpy_of_reaction_abs_error": 3.762538805807708 - }, - "004594": { - "activation_energy_pred": 126.11237194100977, - "activation_energy_ref": 129.0269207948586, - "activation_energy_abs_error": 2.914548853848828, - "enthalpy_of_reaction_pred": 66.86207719513914, - "enthalpy_of_reaction_ref": 64.68204369800515, - "enthalpy_of_reaction_abs_error": 2.1800334971339907 - }, - "000306": { - "activation_energy_pred": 63.47280719925766, - "activation_energy_ref": 67.0489982405852, - "activation_energy_abs_error": 3.5761910413275473, - "enthalpy_of_reaction_pred": -18.567794761649566, - "enthalpy_of_reaction_ref": -17.923291219369275, - "enthalpy_of_reaction_abs_error": 0.6445035422802903 - }, - "005674": { - "activation_energy_pred": 133.81423465596163, - "activation_energy_ref": 134.53839246588177, - "activation_energy_abs_error": 0.7241578099201433, - "enthalpy_of_reaction_pred": 117.66734703423572, - "enthalpy_of_reaction_ref": 116.15896148898173, - "enthalpy_of_reaction_abs_error": 1.5083855452539865 - }, - "008957": { - "activation_energy_pred": 109.74028365509002, - "activation_energy_ref": 109.69115568813868, - "activation_energy_abs_error": 0.049127966951346025, - "enthalpy_of_reaction_pred": 44.92753250399255, - "enthalpy_of_reaction_ref": 45.81322136326344, - "enthalpy_of_reaction_abs_error": 0.8856888592708856 - }, - "010194": { - "activation_energy_pred": 106.47487402445404, - "activation_energy_ref": 107.50853957684012, - "activation_energy_abs_error": 1.0336655523860827, - "enthalpy_of_reaction_pred": 68.7312427078432, - "enthalpy_of_reaction_ref": 72.99843787401915, - "enthalpy_of_reaction_abs_error": 4.267195166175952 - }, - "007123": { - "activation_energy_pred": 70.39772762276698, - "activation_energy_ref": 68.33137354283826, - "activation_energy_abs_error": 2.066354079928715, - "enthalpy_of_reaction_pred": 6.71097979255137, - "enthalpy_of_reaction_ref": 7.730732263386017, - "enthalpy_of_reaction_abs_error": 1.0197524708346464 - }, - "011046": { - "activation_energy_pred": 93.45827563485363, - "activation_energy_ref": 102.12908842694014, - "activation_energy_abs_error": 8.670812792086508, - "enthalpy_of_reaction_pred": 1.441284250759054, - "enthalpy_of_reaction_ref": 1.4809113231603988, - "enthalpy_of_reaction_abs_error": 0.039627072401344776 - }, - "009885": { - "activation_energy_pred": 77.78430940789985, - "activation_energy_ref": 79.42529874600586, - "activation_energy_abs_error": 1.64098933810601, - "enthalpy_of_reaction_pred": 52.47175475404947, - "enthalpy_of_reaction_ref": 49.40796158814919, - "enthalpy_of_reaction_abs_error": 3.063793165900279 - }, - "003583": { - "activation_energy_pred": 80.59931771014817, - "activation_energy_ref": 79.72064642302576, - "activation_energy_abs_error": 0.8786712871224154, - "enthalpy_of_reaction_pred": 63.91194849438034, - "enthalpy_of_reaction_ref": 63.45586958550848, - "enthalpy_of_reaction_abs_error": 0.4560789088718593 - }, - "002451": { - "activation_energy_pred": 111.02392744092504, - "activation_energy_ref": 113.99863451346755, - "activation_energy_abs_error": 2.9747070725425147, - "enthalpy_of_reaction_pred": 26.190837244183058, - "enthalpy_of_reaction_ref": 24.250561760622077, - "enthalpy_of_reaction_abs_error": 1.9402754835609812 - }, - "002831": { - "activation_energy_pred": 93.67221626582614, - "activation_energy_ref": 99.04478396791092, - "activation_energy_abs_error": 5.37256770208478, - "enthalpy_of_reaction_pred": 0.9120626899384661, - "enthalpy_of_reaction_ref": 0.2564703917596489, - "enthalpy_of_reaction_abs_error": 0.6555922981788171 - }, - "008537": { - "activation_energy_pred": 70.42024768918054, - "activation_energy_ref": 69.9057163168909, - "activation_energy_abs_error": 0.514531372289639, - "enthalpy_of_reaction_pred": 34.4557016195904, - "enthalpy_of_reaction_ref": 34.75870118080638, - "enthalpy_of_reaction_abs_error": 0.3029995612159837 - }, - "001688": { - "activation_energy_pred": 78.69637209785287, - "activation_energy_ref": 82.47106759864255, - "activation_energy_abs_error": 3.774695500789676, - "enthalpy_of_reaction_pred": 55.42188345480827, - "enthalpy_of_reaction_ref": 59.86463883277611, - "enthalpy_of_reaction_abs_error": 4.442755377967842 - }, - "005228": { - "activation_energy_pred": 71.82775184031925, - "activation_energy_ref": 72.80709894720349, - "activation_energy_abs_error": 0.9793471068842337, - "enthalpy_of_reaction_pred": 53.69909837382147, - "enthalpy_of_reaction_ref": 54.075347580655944, - "enthalpy_of_reaction_abs_error": 0.3762492068344727 - }, - "000568": { - "activation_energy_pred": 113.10703358458704, - "activation_energy_ref": 117.44577453803504, - "activation_energy_abs_error": 4.338740953447996, - "enthalpy_of_reaction_pred": -15.482545662409393, - "enthalpy_of_reaction_ref": -14.4115283889696, - "enthalpy_of_reaction_abs_error": 1.071017273439793 - }, - "005826": { - "activation_energy_pred": 45.23155340063386, - "activation_energy_ref": 47.67450946284225, - "activation_energy_abs_error": 2.4429560622083955, - "enthalpy_of_reaction_pred": 15.448765562759945, - "enthalpy_of_reaction_ref": 16.702293118549278, - "enthalpy_of_reaction_abs_error": 1.2535275557893328 - }, - "011628": { - "activation_energy_pred": 84.54032933330745, - "activation_energy_ref": 86.29750113008777, - "activation_energy_abs_error": 1.7571717967803124, - "enthalpy_of_reaction_pred": 67.44759892200818, - "enthalpy_of_reaction_ref": 66.09452561751823, - "enthalpy_of_reaction_abs_error": 1.3530733044899534 - }, - "008705": { - "activation_energy_pred": 70.28512729067006, - "activation_energy_ref": 92.59218930985662, - "activation_energy_abs_error": 22.30706201918656, - "enthalpy_of_reaction_pred": -8.354944641090697, - "enthalpy_of_reaction_ref": -10.138556747609982, - "enthalpy_of_reaction_abs_error": 1.7836121065192856 - }, - "000930": { - "activation_energy_pred": 51.570952097303234, - "activation_energy_ref": 52.96163263716153, - "activation_energy_abs_error": 1.3906805398582947, - "enthalpy_of_reaction_pred": -20.245539709809236, - "enthalpy_of_reaction_ref": -19.777897159103304, - "enthalpy_of_reaction_abs_error": 0.4676425507059321 - }, - "007329": { - "activation_energy_pred": 71.68137140860199, - "activation_energy_ref": 72.30342760778149, - "activation_energy_abs_error": 0.6220561991794966, - "enthalpy_of_reaction_pred": 11.327593408263056, - "enthalpy_of_reaction_ref": 10.476398988161236, - "enthalpy_of_reaction_abs_error": 0.8511944201018196 - }, - "008361": { - "activation_energy_pred": 82.53604342212202, - "activation_energy_ref": 76.60761765614734, - "activation_energy_abs_error": 5.92842576597468, - "enthalpy_of_reaction_pred": 71.90657207279583, - "enthalpy_of_reaction_ref": 70.79926517696003, - "enthalpy_of_reaction_abs_error": 1.1073068958357908 - }, - "003789": { - "activation_energy_pred": 86.06043381651398, - "activation_energy_ref": 85.43412637582514, - "activation_energy_abs_error": 0.6263074406888336, - "enthalpy_of_reaction_pred": 37.51843065244611, - "enthalpy_of_reaction_ref": 35.37455200831755, - "enthalpy_of_reaction_abs_error": 2.143878644128563 - }, - "007927": { - "activation_energy_pred": 92.01699138409458, - "activation_energy_ref": 96.09607262955979, - "activation_energy_abs_error": 4.079081245465204, - "enthalpy_of_reaction_pred": 73.61809712057584, - "enthalpy_of_reaction_ref": 63.72440409747651, - "enthalpy_of_reaction_abs_error": 9.893693023099331 - }, - "008153": { - "activation_energy_pred": 95.05720035053673, - "activation_energy_ref": 99.32725891607697, - "activation_energy_abs_error": 4.270058565540239, - "enthalpy_of_reaction_pred": -13.061638522456633, - "enthalpy_of_reaction_ref": -12.669101184321335, - "enthalpy_of_reaction_abs_error": 0.39253733813529834 - }, - "010990": { - "activation_energy_pred": 87.49045803406625, - "activation_energy_ref": 82.10671433873358, - "activation_energy_abs_error": 5.383743695332669, - "enthalpy_of_reaction_pred": 66.90711732799537, - "enthalpy_of_reaction_ref": 68.14696351258317, - "enthalpy_of_reaction_abs_error": 1.2398461845878046 - }, - "011842": { - "activation_energy_pred": 76.92854688400985, - "activation_energy_ref": 77.58739566453733, - "activation_energy_abs_error": 0.6588487805274781, - "enthalpy_of_reaction_pred": 54.476040665234905, - "enthalpy_of_reaction_ref": 54.857915621076245, - "enthalpy_of_reaction_abs_error": 0.3818749558413401 - }, - "009081": { - "activation_energy_pred": 110.3708455147862, - "activation_energy_ref": 111.86997624568176, - "activation_energy_abs_error": 1.4991307308955584, - "enthalpy_of_reaction_pred": 61.63742178614484, - "enthalpy_of_reaction_ref": 58.31261556581012, - "enthalpy_of_reaction_abs_error": 3.3248062203347217 - }, - "002469": { - "activation_energy_pred": 57.865310661145486, - "activation_energy_ref": 62.17028670597938, - "activation_energy_abs_error": 4.304976044833893, - "enthalpy_of_reaction_pred": 35.75060543863219, - "enthalpy_of_reaction_ref": 37.371078999567544, - "enthalpy_of_reaction_abs_error": 1.620473560935352 - }, - "001816": { - "activation_energy_pred": 91.00358839528053, - "activation_energy_ref": 90.28818839791347, - "activation_energy_abs_error": 0.715399997367058, - "enthalpy_of_reaction_pred": 24.884673391934484, - "enthalpy_of_reaction_ref": 24.14343271960388, - "enthalpy_of_reaction_abs_error": 0.7412406723306049 - }, - "004558": { - "activation_energy_pred": 59.19399457980762, - "activation_energy_ref": 62.41957431079936, - "activation_energy_abs_error": 3.22557973099174, - "enthalpy_of_reaction_pred": 35.029963313252665, - "enthalpy_of_reaction_ref": 34.42521617759485, - "enthalpy_of_reaction_abs_error": 0.6047471356578171 - }, - "008395": { - "activation_energy_pred": 130.68394542386523, - "activation_energy_ref": 133.6791742714704, - "activation_energy_abs_error": 2.9952288476051763, - "enthalpy_of_reaction_pred": 41.14416134575731, - "enthalpy_of_reaction_ref": 43.82989208801882, - "enthalpy_of_reaction_abs_error": 2.685730742261512 - }, - "009247": { - "activation_energy_pred": 45.85085522712325, - "activation_energy_ref": 45.28813607554184, - "activation_energy_abs_error": 0.5627191515814047, - "enthalpy_of_reaction_pred": 21.123822300112806, - "enthalpy_of_reaction_ref": 20.19993046025047, - "enthalpy_of_reaction_abs_error": 0.9238918398623355 - }, - "010158": { - "activation_energy_pred": 61.99774284884916, - "activation_energy_ref": 69.14501905156067, - "activation_energy_abs_error": 7.1472762027115095, - "enthalpy_of_reaction_pred": 56.5028466428339, - "enthalpy_of_reaction_ref": 56.23352439503651, - "enthalpy_of_reaction_abs_error": 0.26932224779739045 - }, - "009849": { - "activation_energy_pred": 64.8577912839537, - "activation_energy_ref": 67.67429572087713, - "activation_energy_abs_error": 2.816504436923424, - "enthalpy_of_reaction_pred": 53.327517277910374, - "enthalpy_of_reaction_ref": 50.870119979575975, - "enthalpy_of_reaction_abs_error": 2.4573972983343992 - }, - "010964": { - "activation_energy_pred": 78.59503179893363, - "activation_energy_ref": 81.00612168465159, - "activation_energy_abs_error": 2.4110898857179563, - "enthalpy_of_reaction_pred": 9.931349290360231, - "enthalpy_of_reaction_ref": 10.607384997216286, - "enthalpy_of_reaction_abs_error": 0.6760357068560552 - }, - "009075": { - "activation_energy_pred": 68.59612230933271, - "activation_energy_ref": 72.40897877627867, - "activation_energy_abs_error": 3.8128564669459593, - "enthalpy_of_reaction_pred": -0.11260033209691755, - "enthalpy_of_reaction_ref": 0.11250849126372486, - "enthalpy_of_reaction_abs_error": 0.22510882336064242 - }, - "006801": { - "activation_energy_pred": 62.80846523991204, - "activation_energy_ref": 64.27382495472557, - "activation_energy_abs_error": 1.4653597148135304, - "enthalpy_of_reaction_pred": 61.43474118839367, - "enthalpy_of_reaction_ref": 59.73635795418522, - "enthalpy_of_reaction_abs_error": 1.6983832342084497 - }, - "001218": { - "activation_energy_pred": 100.3606759919785, - "activation_energy_ref": 104.13669466230203, - "activation_energy_abs_error": 3.7760186703235377, - "enthalpy_of_reaction_pred": 23.128108211327344, - "enthalpy_of_reaction_ref": 23.687470107979607, - "enthalpy_of_reaction_abs_error": 0.5593618966522627 - }, - "006459": { - "activation_energy_pred": 91.81431078634341, - "activation_energy_ref": 96.04697572530131, - "activation_energy_abs_error": 4.232664938957896, - "enthalpy_of_reaction_pred": 55.73716438465635, - "enthalpy_of_reaction_ref": 53.233356340409955, - "enthalpy_of_reaction_abs_error": 2.503808044246398 - }, - "003917": { - "activation_energy_pred": 60.64653886377346, - "activation_energy_ref": 61.97063804802019, - "activation_energy_abs_error": 1.3240991842467338, - "enthalpy_of_reaction_pred": -4.875594379496761, - "enthalpy_of_reaction_ref": -1.9916235069104005, - "enthalpy_of_reaction_abs_error": 2.88397087258636 - }, - "009411": { - "activation_energy_pred": 71.29853027951322, - "activation_energy_ref": 72.11983980317018, - "activation_energy_abs_error": 0.8213095236569643, - "enthalpy_of_reaction_pred": 11.845554935891414, - "enthalpy_of_reaction_ref": 11.788296100043226, - "enthalpy_of_reaction_abs_error": 0.05725883584818803 - }, - "004900": { - "activation_energy_pred": 85.93657345121028, - "activation_energy_ref": 87.1856355247728, - "activation_energy_abs_error": 1.249062073562527, - "enthalpy_of_reaction_pred": 14.288982142228633, - "enthalpy_of_reaction_ref": 15.413214697648073, - "enthalpy_of_reaction_abs_error": 1.1242325554194394 - }, - "009623": { - "activation_energy_pred": 69.5870052317332, - "activation_energy_ref": 70.66314074397087, - "activation_energy_abs_error": 1.07613551223767, - "enthalpy_of_reaction_pred": 65.98379460483557, - "enthalpy_of_reaction_ref": 65.67521890776698, - "enthalpy_of_reaction_abs_error": 0.30857569706859067 - }, - "003319": { - "activation_energy_pred": 83.21164541464532, - "activation_energy_ref": 84.57770448899828, - "activation_energy_abs_error": 1.366059074352961, - "enthalpy_of_reaction_pred": 49.949507315206574, - "enthalpy_of_reaction_ref": 50.75245769042522, - "enthalpy_of_reaction_abs_error": 0.8029503752186429 - }, - "000301": { - "activation_energy_pred": 70.84812895112555, - "activation_energy_ref": 73.12319647928234, - "activation_energy_abs_error": 2.2750675281567965, - "enthalpy_of_reaction_pred": 11.28255327543593, - "enthalpy_of_reaction_ref": 13.09584544991958, - "enthalpy_of_reaction_abs_error": 1.8132921744836494 - }, - "005673": { - "activation_energy_pred": 81.24113960305112, - "activation_energy_ref": 80.80788442096673, - "activation_energy_abs_error": 0.4332551820843946, - "enthalpy_of_reaction_pred": 68.82132297352655, - "enthalpy_of_reaction_ref": 65.41587571497075, - "enthalpy_of_reaction_abs_error": 3.405447258555796 - }, - "007124": { - "activation_energy_pred": 110.50596591329668, - "activation_energy_ref": 113.18464864356793, - "activation_energy_abs_error": 2.678682730271248, - "enthalpy_of_reaction_pred": 19.25465678740875, - "enthalpy_of_reaction_ref": 22.248597839236027, - "enthalpy_of_reaction_abs_error": 2.993941051827278 - }, - "010193": { - "activation_energy_pred": 94.92207995202625, - "activation_energy_ref": 96.4138434783381, - "activation_energy_abs_error": 1.4917635263118427, - "enthalpy_of_reaction_pred": 87.98589949528105, - "enthalpy_of_reaction_ref": 88.10358885483583, - "enthalpy_of_reaction_abs_error": 0.1176893595547881 - }, - "008950": { - "activation_energy_pred": 79.18055352583178, - "activation_energy_ref": 82.64901961534633, - "activation_energy_abs_error": 3.46846608951455, - "enthalpy_of_reaction_pred": 52.67443535180064, - "enthalpy_of_reaction_ref": 49.292318185121985, - "enthalpy_of_reaction_abs_error": 3.382117166678654 - }, - "009882": { - "activation_energy_pred": 113.9290160088567, - "activation_energy_ref": 116.70833710281295, - "activation_energy_abs_error": 2.7793210939562414, - "enthalpy_of_reaction_pred": 106.79015495433123, - "enthalpy_of_reaction_ref": 106.55796962336171, - "enthalpy_of_reaction_abs_error": 0.23218533096951433 - }, - "011041": { - "activation_energy_pred": 69.87976609516772, - "activation_energy_ref": 72.76056554459501, - "activation_energy_abs_error": 2.880799449427286, - "enthalpy_of_reaction_pred": 63.30390670109773, - "enthalpy_of_reaction_ref": 60.994192428537644, - "enthalpy_of_reaction_abs_error": 2.309714272560086 - }, - "007918": { - "activation_energy_pred": 78.91031272881082, - "activation_energy_ref": 81.23912498002755, - "activation_energy_abs_error": 2.328812251216732, - "enthalpy_of_reaction_pred": 41.054081080073956, - "enthalpy_of_reaction_ref": 44.26348982358468, - "enthalpy_of_reaction_abs_error": 3.2094087435107213 - }, - "003584": { - "activation_energy_pred": 77.91942980641034, - "activation_energy_ref": 77.26375728863059, - "activation_energy_abs_error": 0.6556725177797489, - "enthalpy_of_reaction_pred": 57.70767019622144, - "enthalpy_of_reaction_ref": 53.53475992294261, - "enthalpy_of_reaction_abs_error": 4.172910273278831 - }, - "002456": { - "activation_energy_pred": 69.74464569665724, - "activation_energy_ref": 71.94323454730329, - "activation_energy_abs_error": 2.198588850646047, - "enthalpy_of_reaction_pred": 68.3596616119612, - "enthalpy_of_reaction_ref": 68.95762885353179, - "enthalpy_of_reaction_abs_error": 0.5979672415705863 - }, - "007316": { - "activation_energy_pred": 105.82179209837341, - "activation_energy_ref": 122.39577999417088, - "activation_energy_abs_error": 16.573987895797472, - "enthalpy_of_reaction_pred": 111.24912810511887, - "enthalpy_of_reaction_ref": 74.91543996499968, - "enthalpy_of_reaction_abs_error": 36.33368814011919 - }, - "011273": { - "activation_energy_pred": 139.51181145972805, - "activation_energy_ref": 145.60427151061594, - "activation_energy_abs_error": 6.092460050887894, - "enthalpy_of_reaction_pred": 113.86145580958691, - "enthalpy_of_reaction_ref": 113.81608649206464, - "enthalpy_of_reaction_abs_error": 0.04536931752227247 - }, - "002664": { - "activation_energy_pred": 54.7237613958132, - "activation_energy_ref": 54.49102458753623, - "activation_energy_abs_error": 0.23273680827696808, - "enthalpy_of_reaction_pred": 8.872906168689951, - "enthalpy_of_reaction_ref": 7.908475005737273, - "enthalpy_of_reaction_abs_error": 0.9644311629526783 - }, - "000133": { - "activation_energy_pred": 92.96283417366794, - "activation_energy_ref": 92.9716115189367, - "activation_energy_abs_error": 0.008777345268754289, - "enthalpy_of_reaction_pred": -2.094366176868789, - "enthalpy_of_reaction_ref": -2.490746720606694, - "enthalpy_of_reaction_abs_error": 0.3963805437379051 - }, - "005441": { - "activation_energy_pred": 90.39554660199792, - "activation_energy_ref": 91.79416489583673, - "activation_energy_abs_error": 1.3986182938388083, - "enthalpy_of_reaction_pred": 20.786021303851157, - "enthalpy_of_reaction_ref": 19.466307905880967, - "enthalpy_of_reaction_abs_error": 1.3197133979701903 - }, - "004593": { - "activation_energy_pred": 48.74468376184814, - "activation_energy_ref": 50.351670102303615, - "activation_energy_abs_error": 1.606986340455478, - "enthalpy_of_reaction_pred": 24.952233591175172, - "enthalpy_of_reaction_ref": 30.174663315381622, - "enthalpy_of_reaction_abs_error": 5.2224297242064495 - }, - "011617": { - "activation_energy_pred": 80.2164765810594, - "activation_energy_ref": 82.25780399361975, - "activation_energy_abs_error": 2.0413274125603493, - "enthalpy_of_reaction_pred": 79.49583445567987, - "enthalpy_of_reaction_ref": 80.3438032802951, - "enthalpy_of_reaction_abs_error": 0.8479688246152364 - }, - "007772": { - "activation_energy_pred": 64.11462909216061, - "activation_energy_ref": 65.28817810639157, - "activation_energy_abs_error": 1.1735490142309573, - "enthalpy_of_reaction_pred": 11.327593408263056, - "enthalpy_of_reaction_ref": 19.751586440834217, - "enthalpy_of_reaction_abs_error": 8.423993032571161 - }, - "002200": { - "activation_energy_pred": 105.46147103566909, - "activation_energy_ref": 106.93145157693652, - "activation_energy_abs_error": 1.4699805412674323, - "enthalpy_of_reaction_pred": 80.28403678030008, - "enthalpy_of_reaction_ref": 75.52107845270075, - "enthalpy_of_reaction_abs_error": 4.7629583275993355 - }, - "000557": { - "activation_energy_pred": 79.07921322694165, - "activation_energy_ref": 79.23319312810781, - "activation_energy_abs_error": 0.1539799011661671, - "enthalpy_of_reaction_pred": 70.25134719107882, - "enthalpy_of_reaction_ref": 69.20614612774807, - "enthalpy_of_reaction_abs_error": 1.045201063330751 - }, - "001485": { - "activation_energy_pred": 83.60574657696998, - "activation_energy_ref": 85.20246469569975, - "activation_energy_abs_error": 1.5967181187297683, - "enthalpy_of_reaction_pred": 65.44331301082275, - "enthalpy_of_reaction_ref": 65.30675577468355, - "enthalpy_of_reaction_abs_error": 0.1365572361391969 - }, - "005819": { - "activation_energy_pred": 73.764477552264, - "activation_energy_ref": 75.59325891957269, - "activation_energy_abs_error": 1.828781367308693, - "enthalpy_of_reaction_pred": 17.36297120829113, - "enthalpy_of_reaction_ref": 18.12854968631291, - "enthalpy_of_reaction_abs_error": 0.76557847802178 - }, - "005025": { - "activation_energy_pred": 74.22613891385845, - "activation_energy_ref": 76.27834606511169, - "activation_energy_abs_error": 2.052207151253242, - "enthalpy_of_reaction_pred": 11.530274006043328, - "enthalpy_of_reaction_ref": 11.769805906515103, - "enthalpy_of_reaction_abs_error": 0.23953190047177486 - }, - "000765": { - "activation_energy_pred": 53.136096713351435, - "activation_energy_ref": 55.50486029492458, - "activation_energy_abs_error": 2.3687635815731483, - "enthalpy_of_reaction_pred": 46.09857595771609, - "enthalpy_of_reaction_ref": 44.73412435917999, - "enthalpy_of_reaction_abs_error": 1.3644515985361068 - }, - "005217": { - "activation_energy_pred": 82.37840295716887, - "activation_energy_ref": 84.63627327186987, - "activation_energy_abs_error": 2.2578703147009946, - "enthalpy_of_reaction_pred": -0.46166136156534776, - "enthalpy_of_reaction_ref": 0.024266292486572638, - "enthalpy_of_reaction_abs_error": 0.4859276540519204 - }, - "011425": { - "activation_energy_pred": 79.94623578400933, - "activation_energy_ref": 79.52635795078822, - "activation_energy_abs_error": 0.4198778332211077, - "enthalpy_of_reaction_pred": -14.818203703063773, - "enthalpy_of_reaction_ref": -14.246676510607358, - "enthalpy_of_reaction_abs_error": 0.5715271924564149 - }, - "006492": { - "activation_energy_pred": 90.9585482624534, - "activation_energy_ref": 90.0925622638606, - "activation_energy_abs_error": 0.8659859985928051, - "enthalpy_of_reaction_pred": 80.17143644820317, - "enthalpy_of_reaction_ref": 79.15544508362655, - "enthalpy_of_reaction_abs_error": 1.015991364576621 - }, - "007540": { - "activation_energy_pred": 68.93392330562347, - "activation_energy_ref": 70.25305779554765, - "activation_energy_abs_error": 1.3191344899241813, - "enthalpy_of_reaction_pred": 11.800514803064289, - "enthalpy_of_reaction_ref": 11.443135906942189, - "enthalpy_of_reaction_abs_error": 0.35737889612209983 - }, - "002032": { - "activation_energy_pred": 100.93493768564076, - "activation_energy_ref": 104.93174198328052, - "activation_energy_abs_error": 3.9968042976397555, - "enthalpy_of_reaction_pred": 37.41709035355598, - "enthalpy_of_reaction_ref": 34.54799499060027, - "enthalpy_of_reaction_abs_error": 2.8690953629557043 - }, - "008508": { - "activation_energy_pred": 83.03148488330771, - "activation_energy_ref": 92.61265320886741, - "activation_energy_abs_error": 9.581168325559702, - "enthalpy_of_reaction_pred": 27.406920830748277, - "enthalpy_of_reaction_ref": 25.70035099957022, - "enthalpy_of_reaction_abs_error": 1.706569831178058 - }, - "006654": { - "activation_energy_pred": 88.3237004915427, - "activation_energy_ref": 90.63204970918014, - "activation_energy_abs_error": 2.308349217637442, - "enthalpy_of_reaction_pred": 58.61973288617446, - "enthalpy_of_reaction_ref": 59.023725528270006, - "enthalpy_of_reaction_abs_error": 0.4039926420955453 - }, - "010731": { - "activation_energy_pred": 91.22878905947437, - "activation_energy_ref": 93.13144928304246, - "activation_energy_abs_error": 1.9026602235680912, - "enthalpy_of_reaction_pred": 52.17899389058584, - "enthalpy_of_reaction_ref": 53.93285819381708, - "enthalpy_of_reaction_abs_error": 1.7538643032312393 - }, - "007786": { - "activation_energy_pred": 80.71191804224509, - "activation_energy_ref": 84.04019940874423, - "activation_energy_abs_error": 3.328281366499141, - "enthalpy_of_reaction_pred": 7.814463047077879, - "enthalpy_of_reaction_ref": 8.465432376950048, - "enthalpy_of_reaction_abs_error": 0.6509693298721686 - }, - "003326": { - "activation_energy_pred": 90.11404577177018, - "activation_energy_ref": 96.3227421582269, - "activation_energy_abs_error": 6.208696386456722, - "enthalpy_of_reaction_pred": 6.947440489951987, - "enthalpy_of_reaction_ref": 6.013929720938904, - "enthalpy_of_reaction_abs_error": 0.9335107690130826 - }, - "001471": { - "activation_energy_pred": 80.03631604969269, - "activation_energy_ref": 82.24937271384988, - "activation_energy_abs_error": 2.213056664157193, - "enthalpy_of_reaction_pred": 42.06748406888801, - "enthalpy_of_reaction_ref": 42.17871492321137, - "enthalpy_of_reaction_abs_error": 0.11123085432336666 - }, - "004103": { - "activation_energy_pred": 126.42765287085786, - "activation_energy_ref": 128.81679730984615, - "activation_energy_abs_error": 2.3891444389882963, - "enthalpy_of_reaction_pred": 92.94031410722528, - "enthalpy_of_reaction_ref": 97.83335620199796, - "enthalpy_of_reaction_abs_error": 4.893042094772682 - }, - "000791": { - "activation_energy_pred": 65.15055214738823, - "activation_energy_ref": 67.39114331352175, - "activation_energy_abs_error": 2.2405911661335267, - "enthalpy_of_reaction_pred": -9.548508161242353, - "enthalpy_of_reaction_ref": -8.417220386560075, - "enthalpy_of_reaction_abs_error": 1.1312877746822778 - }, - "001643": { - "activation_energy_pred": 82.423443089996, - "activation_energy_ref": 84.97323561873054, - "activation_energy_abs_error": 2.5497925287345424, - "enthalpy_of_reaction_pred": 51.69481246260693, - "enthalpy_of_reaction_ref": 50.90319951681886, - "enthalpy_of_reaction_abs_error": 0.7916129457880743 - }, - "004331": { - "activation_energy_pred": 56.446546476799995, - "activation_energy_ref": 56.8854383789585, - "activation_energy_abs_error": 0.4388919021585025, - "enthalpy_of_reaction_pred": 24.017650834837696, - "enthalpy_of_reaction_ref": 16.018700073036598, - "enthalpy_of_reaction_abs_error": 7.9989507618010975 - }, - "006466": { - "activation_energy_pred": 77.17626761461725, - "activation_energy_ref": 77.93451199278934, - "activation_energy_abs_error": 0.758244378172094, - "enthalpy_of_reaction_pred": 3.3104497634631116, - "enthalpy_of_reaction_ref": 1.7614724930026568, - "enthalpy_of_reaction_abs_error": 1.5489772704604547 - }, - "010503": { - "activation_energy_pred": 75.84758369595511, - "activation_energy_ref": 76.4359661480994, - "activation_energy_abs_error": 0.5883824521442875, - "enthalpy_of_reaction_pred": 3.3780099627038, - "enthalpy_of_reaction_ref": 3.1568659496842884, - "enthalpy_of_reaction_abs_error": 0.22114401301951148 - }, - "003928": { - "activation_energy_pred": 75.35214223474031, - "activation_energy_ref": 77.94835422380129, - "activation_energy_abs_error": 2.5962119890609756, - "enthalpy_of_reaction_pred": 9.841269024676876, - "enthalpy_of_reaction_ref": 9.522383568488294, - "enthalpy_of_reaction_abs_error": 0.3188854561885819 - }, - "003114": { - "activation_energy_pred": 95.49634164568852, - "activation_energy_ref": 99.00744207276148, - "activation_energy_abs_error": 3.511100427072961, - "enthalpy_of_reaction_pred": 33.63371919532074, - "enthalpy_of_reaction_ref": 34.52439210109878, - "enthalpy_of_reaction_abs_error": 0.8906729057780467 - }, - "001227": { - "activation_energy_pred": 60.33125793392537, - "activation_energy_ref": 66.09723325804225, - "activation_energy_abs_error": 5.76597532411688, - "enthalpy_of_reaction_pred": 12.566197061270941, - "enthalpy_of_reaction_ref": 11.369863573636394, - "enthalpy_of_reaction_abs_error": 1.196333487634547 - }, - "005687": { - "activation_energy_pred": 99.57247366732918, - "activation_energy_ref": 107.31916080132942, - "activation_energy_abs_error": 7.74668713400024, - "enthalpy_of_reaction_pred": 33.82513975989423, - "enthalpy_of_reaction_ref": 31.057295769947814, - "enthalpy_of_reaction_abs_error": 2.767843989946414 - }, - "004755": { - "activation_energy_pred": 102.08346107296529, - "activation_energy_ref": 109.8925769974885, - "activation_energy_abs_error": 7.809115924523212, - "enthalpy_of_reaction_pred": 56.94198793801479, - "enthalpy_of_reaction_ref": 55.53772214910714, - "enthalpy_of_reaction_abs_error": 1.4042657889076509 - }, - "010167": { - "activation_energy_pred": 52.29159422268276, - "activation_energy_ref": 51.637585875578225, - "activation_energy_abs_error": 0.6540083471045364, - "enthalpy_of_reaction_pred": 6.1254580657114275, - "enthalpy_of_reaction_ref": 6.735847906180425, - "enthalpy_of_reaction_abs_error": 0.6103898404689971 - }, - "009876": { - "activation_energy_pred": 121.94615965365665, - "activation_energy_ref": 122.2846720412781, - "activation_energy_abs_error": 0.3385123876214493, - "enthalpy_of_reaction_pred": 53.16987681295723, - "enthalpy_of_reaction_ref": 51.16050474718213, - "enthalpy_of_reaction_abs_error": 2.0093720657750964 - }, - "006002": { - "activation_energy_pred": 87.17517710421816, - "activation_energy_ref": 87.28438154151081, - "activation_energy_abs_error": 0.10920443729264662, - "enthalpy_of_reaction_pred": 76.15160459256731, - "enthalpy_of_reaction_ref": 69.61227570383926, - "enthalpy_of_reaction_abs_error": 6.5393288887280505 - }, - "008198": { - "activation_energy_pred": 71.77145167428534, - "activation_energy_ref": 78.5378266875341, - "activation_energy_abs_error": 6.766375013248762, - "enthalpy_of_reaction_pred": 44.31949071068084, - "enthalpy_of_reaction_ref": 44.678485166921746, - "enthalpy_of_reaction_abs_error": 0.3589944562409073 - }, - "003570": { - "activation_energy_pred": 75.89262382878223, - "activation_energy_ref": 78.10994581403793, - "activation_energy_abs_error": 2.217321985255694, - "enthalpy_of_reaction_pred": 67.08727785933297, - "enthalpy_of_reaction_ref": 68.9162340630428, - "enthalpy_of_reaction_abs_error": 1.8289562037098221 - }, - "011889": { - "activation_energy_pred": 59.85833653915324, - "activation_energy_ref": 61.335135820816504, - "activation_energy_abs_error": 1.4767992816632614, - "enthalpy_of_reaction_pred": 13.061638522456633, - "enthalpy_of_reaction_ref": 14.034016883408185, - "enthalpy_of_reaction_abs_error": 0.9723783609515522 - }, - "010355": { - "activation_energy_pred": 123.99548569769831, - "activation_energy_ref": 127.2837036185665, - "activation_energy_abs_error": 3.288217920868192, - "enthalpy_of_reaction_pred": 23.44338914117543, - "enthalpy_of_reaction_ref": 24.54283821815625, - "enthalpy_of_reaction_abs_error": 1.099449076980818 - }, - "006230": { - "activation_energy_pred": 133.97187512088567, - "activation_energy_ref": 137.37418962811353, - "activation_energy_abs_error": 3.4023145072278567, - "enthalpy_of_reaction_pred": 77.66044904259616, - "enthalpy_of_reaction_ref": 73.8353157279198, - "enthalpy_of_reaction_abs_error": 3.82513331467635 - }, - "011287": { - "activation_energy_pred": 105.23627037150436, - "activation_energy_ref": 111.52682878918131, - "activation_energy_abs_error": 6.290558417676948, - "enthalpy_of_reaction_pred": -10.179070020938525, - "enthalpy_of_reaction_ref": -11.763713542750338, - "enthalpy_of_reaction_abs_error": 1.5846435218118131 - }, - "003742": { - "activation_energy_pred": 49.54414611967513, - "activation_energy_ref": 52.33708295991528, - "activation_energy_abs_error": 2.792936840240145, - "enthalpy_of_reaction_pred": 33.757579560624436, - "enthalpy_of_reaction_ref": 27.570421972457552, - "enthalpy_of_reaction_abs_error": 6.187157588166883 - }, - "009278": { - "activation_energy_pred": 103.20946439384716, - "activation_energy_ref": 107.08191949542379, - "activation_energy_abs_error": 3.8724551015766338, - "enthalpy_of_reaction_pred": 74.90174090638175, - "enthalpy_of_reaction_ref": 78.86527291627135, - "enthalpy_of_reaction_abs_error": 3.9635320098896045 - }, - "002690": { - "activation_energy_pred": 93.09795457214932, - "activation_energy_ref": 89.71862618156592, - "activation_energy_abs_error": 3.379328390583396, - "enthalpy_of_reaction_pred": 44.544691374874674, - "enthalpy_of_reaction_ref": 32.63648586627096, - "enthalpy_of_reaction_abs_error": 11.908205508603714 - }, - "001015": { - "activation_energy_pred": 74.96930110565154, - "activation_energy_ref": 79.77267636917531, - "activation_energy_abs_error": 4.803375263523776, - "enthalpy_of_reaction_pred": -23.420869074732764, - "enthalpy_of_reaction_ref": -23.451163791149156, - "enthalpy_of_reaction_abs_error": 0.030294716416392475 - }, - "001829": { - "activation_energy_pred": 57.448689432407264, - "activation_energy_ref": 59.991224620025605, - "activation_energy_abs_error": 2.5425351876183413, - "enthalpy_of_reaction_pred": 37.99135204721824, - "enthalpy_of_reaction_ref": 40.19090460296138, - "enthalpy_of_reaction_abs_error": 2.1995525557431392 - }, - "004567": { - "activation_energy_pred": 115.2802199939324, - "activation_energy_ref": 119.55314046889544, - "activation_energy_abs_error": 4.27292047496303, - "enthalpy_of_reaction_pred": 79.06795319373487, - "enthalpy_of_reaction_ref": 77.1183335421374, - "enthalpy_of_reaction_abs_error": 1.9496196515974589 - }, - "009285": { - "activation_energy_pred": 100.03413502892363, - "activation_energy_ref": 96.2043109817605, - "activation_energy_abs_error": 3.829824047163129, - "enthalpy_of_reaction_pred": 6.688459726166911, - "enthalpy_of_reaction_ref": 0.4111423098074738, - "enthalpy_of_reaction_abs_error": 6.277317416359438 - }, - "008357": { - "activation_energy_pred": 88.48134095646674, - "activation_energy_ref": 75.76459824171616, - "activation_energy_abs_error": 12.71674271475058, - "enthalpy_of_reaction_pred": 77.9419498728239, - "enthalpy_of_reaction_ref": 68.38812832138501, - "enthalpy_of_reaction_abs_error": 9.553821551438887 - }, - "000906": { - "activation_energy_pred": 84.12370810456923, - "activation_energy_ref": 92.13194595425739, - "activation_energy_abs_error": 8.008237849688157, - "enthalpy_of_reaction_pred": 39.286255866260035, - "enthalpy_of_reaction_ref": 38.65786757576279, - "enthalpy_of_reaction_abs_error": 0.6283882904972415 - }, - "005448": { - "activation_energy_pred": 78.3698311347689, - "activation_energy_ref": 79.41330289881444, - "activation_energy_abs_error": 1.0434717640455347, - "enthalpy_of_reaction_pred": 23.24070854342426, - "enthalpy_of_reaction_ref": 17.609255306830164, - "enthalpy_of_reaction_abs_error": 5.631453236594098 - }, - "000308": { - "activation_energy_pred": 73.24651602466474, - "activation_energy_ref": 75.35414543919615, - "activation_energy_abs_error": 2.1076294145314023, - "enthalpy_of_reaction_pred": 64.306049656705, - "enthalpy_of_reaction_ref": 68.19102270816802, - "enthalpy_of_reaction_abs_error": 3.884973051463021 - }, - "011048": { - "activation_energy_pred": 76.0953044265625, - "activation_energy_ref": 78.73068512848113, - "activation_energy_abs_error": 2.6353807019186206, - "enthalpy_of_reaction_pred": 20.85358150312095, - "enthalpy_of_reaction_ref": 22.097243438154692, - "enthalpy_of_reaction_abs_error": 1.2436619350337423 - }, - "008959": { - "activation_energy_pred": 91.07114859455032, - "activation_energy_ref": 93.12316559356987, - "activation_energy_abs_error": 2.0520169990195427, - "enthalpy_of_reaction_pred": -14.255202042608289, - "enthalpy_of_reaction_ref": -13.65394043296692, - "enthalpy_of_reaction_abs_error": 0.6012616096413694 - }, - "011874": { - "activation_energy_pred": 105.77675196551718, - "activation_energy_ref": 108.41110267283511, - "activation_energy_abs_error": 2.6343507073179353, - "enthalpy_of_reaction_pred": 45.0176127696468, - "enthalpy_of_reaction_ref": 44.2656146333029, - "enthalpy_of_reaction_abs_error": 0.7519981363439001 - }, - "007911": { - "activation_energy_pred": 46.41385688757873, - "activation_energy_ref": 47.85815073130652, - "activation_energy_abs_error": 1.4442938437277917, - "enthalpy_of_reaction_pred": 7.296501519449521, - "enthalpy_of_reaction_ref": 8.668210361822275, - "enthalpy_of_reaction_abs_error": 1.3717088423727546 - }, - "008165": { - "activation_energy_pred": 57.246008834656095, - "activation_energy_ref": 73.85865255340468, - "activation_energy_abs_error": 16.612643718748586, - "enthalpy_of_reaction_pred": 18.398894263547845, - "enthalpy_of_reaction_ref": 17.524128190474585, - "enthalpy_of_reaction_abs_error": 0.8747660730732605 - }, - "007549": { - "activation_energy_pred": 117.3745861708012, - "activation_energy_ref": 120.2973278350255, - "activation_energy_abs_error": 2.9227416642243043, - "enthalpy_of_reaction_pred": 46.59401741891634, - "enthalpy_of_reaction_ref": 47.78758710520924, - "enthalpy_of_reaction_abs_error": 1.1935696862929035 - }, - "002807": { - "activation_energy_pred": 54.836361727910116, - "activation_energy_ref": 59.55494265008019, - "activation_energy_abs_error": 4.7185809221700765, - "enthalpy_of_reaction_pred": 46.00849569204729, - "enthalpy_of_reaction_ref": 48.3332708926464, - "enthalpy_of_reaction_abs_error": 2.324775200599106 - }, - "008501": { - "activation_energy_pred": 82.6711638206325, - "activation_energy_ref": 83.08466949503054, - "activation_energy_abs_error": 0.41350567439803854, - "enthalpy_of_reaction_pred": 66.29907553471276, - "enthalpy_of_reaction_ref": 63.502861070039216, - "enthalpy_of_reaction_abs_error": 2.7962144646735396 - }, - "008733": { - "activation_energy_pred": 86.02665371689363, - "activation_energy_ref": 85.3863142344344, - "activation_energy_abs_error": 0.6403394824592397, - "enthalpy_of_reaction_pred": 19.705058115767315, - "enthalpy_of_reaction_ref": 19.32419822504744, - "enthalpy_of_reaction_abs_error": 0.3808598907198757 - }, - "002209": { - "activation_energy_pred": 82.35588289075531, - "activation_energy_ref": 81.20607066867524, - "activation_energy_abs_error": 1.1498122220800724, - "enthalpy_of_reaction_pred": 62.335543845110806, - "enthalpy_of_reaction_ref": 59.19150329497643, - "enthalpy_of_reaction_abs_error": 3.1440405501343776 - }, - "005810": { - "activation_energy_pred": 57.82027052831836, - "activation_energy_ref": 61.51013239347958, - "activation_energy_abs_error": 3.6898618651612196, - "enthalpy_of_reaction_pred": 30.773670760245295, - "enthalpy_of_reaction_ref": 29.528774614445865, - "enthalpy_of_reaction_abs_error": 1.24489614579943 - }, - "000798": { - "activation_energy_pred": 105.95691249685478, - "activation_energy_ref": 105.07912563002901, - "activation_energy_abs_error": 0.8777868668257724, - "enthalpy_of_reaction_pred": 87.42289783479646, - "enthalpy_of_reaction_ref": 90.36023012243095, - "enthalpy_of_reaction_abs_error": 2.93733228763449 - }, - "004338": { - "activation_energy_pred": 96.99392606248148, - "activation_energy_ref": 98.7736074528948, - "activation_energy_abs_error": 1.779681390413316, - "enthalpy_of_reaction_pred": 63.18004633579403, - "enthalpy_of_reaction_ref": 66.4163147858344, - "enthalpy_of_reaction_abs_error": 3.2362684500403702 - }, - "003921": { - "activation_energy_pred": 177.3793031416717, - "activation_energy_ref": 199.32630861722282, - "activation_energy_abs_error": 21.947005475551123, - "enthalpy_of_reaction_pred": 97.64700798859121, - "enthalpy_of_reaction_ref": 102.86990675760899, - "enthalpy_of_reaction_abs_error": 5.222898769017775 - }, - "009427": { - "activation_energy_pred": 121.54079845815431, - "activation_energy_ref": 128.105568748113, - "activation_energy_abs_error": 6.5647702899586875, - "enthalpy_of_reaction_pred": 51.323231366695836, - "enthalpy_of_reaction_ref": 49.33628745860187, - "enthalpy_of_reaction_abs_error": 1.9869439080939628 - }, - "010738": { - "activation_energy_pred": 80.57679764373461, - "activation_energy_ref": 82.82886100024916, - "activation_energy_abs_error": 2.2520633565145545, - "enthalpy_of_reaction_pred": 64.40738995559514, - "enthalpy_of_reaction_ref": 66.02744730454287, - "enthalpy_of_reaction_abs_error": 1.6200573489477392 - }, - "009615": { - "activation_energy_pred": 93.75103649828816, - "activation_energy_ref": 96.33821233702474, - "activation_energy_abs_error": 2.5871758387365844, - "enthalpy_of_reaction_pred": 71.6138112093613, - "enthalpy_of_reaction_ref": 69.11747144948458, - "enthalpy_of_reaction_abs_error": 2.4963397598767187 - }, - "001478": { - "activation_energy_pred": 78.71889216423733, - "activation_energy_ref": 80.36803656577831, - "activation_energy_abs_error": 1.6491444015409797, - "enthalpy_of_reaction_pred": 52.41545458798646, - "enthalpy_of_reaction_ref": 51.9990648284147, - "enthalpy_of_reaction_abs_error": 0.41638975957175717 - }, - "004936": { - "activation_energy_pred": 123.79280509994715, - "activation_energy_ref": 140.23327385433367, - "activation_energy_abs_error": 16.44046875438653, - "enthalpy_of_reaction_pred": 76.93980691724573, - "enthalpy_of_reaction_ref": 62.3003510919807, - "enthalpy_of_reaction_abs_error": 14.639455825265031 - }, - "006239": { - "activation_energy_pred": 110.82124684317387, - "activation_energy_ref": 105.0737752962159, - "activation_energy_abs_error": 5.747471546957968, - "enthalpy_of_reaction_pred": 7.701862714980962, - "enthalpy_of_reaction_ref": 7.696457822719822, - "enthalpy_of_reaction_abs_error": 0.0054048922611400485 - }, - "002699": { - "activation_energy_pred": 72.58217406531912, - "activation_energy_ref": 73.32422578355181, - "activation_energy_abs_error": 0.7420517182326876, - "enthalpy_of_reaction_pred": 15.606406027683988, - "enthalpy_of_reaction_ref": 16.457365763169946, - "enthalpy_of_reaction_abs_error": 0.8509597354859579 - }, - "009271": { - "activation_energy_pred": 73.82077771832701, - "activation_energy_ref": 75.19277579901973, - "activation_energy_abs_error": 1.3719980806927197, - "enthalpy_of_reaction_pred": 11.057352611242095, - "enthalpy_of_reaction_ref": 11.585671227483544, - "enthalpy_of_reaction_abs_error": 0.5283186162414495 - }, - "001820": { - "activation_energy_pred": 70.9382092168089, - "activation_energy_ref": 73.02729546485352, - "activation_energy_abs_error": 2.089086248044623, - "enthalpy_of_reaction_pred": 11.687914470967371, - "enthalpy_of_reaction_ref": 13.438237761467462, - "enthalpy_of_reaction_abs_error": 1.7503232905000914 - }, - "011880": { - "activation_energy_pred": 93.68347629904747, - "activation_energy_ref": 98.33338189980714, - "activation_energy_abs_error": 4.649905600759666, - "enthalpy_of_reaction_pred": 32.15865484497044, - "enthalpy_of_reaction_ref": 31.800584291573614, - "enthalpy_of_reaction_abs_error": 0.3580705533968285 - }, - "009043": { - "activation_energy_pred": 80.77947824151488, - "activation_energy_ref": 86.02548601146555, - "activation_energy_abs_error": 5.2460077699506655, - "enthalpy_of_reaction_pred": 70.6904884862306, - "enthalpy_of_reaction_ref": 76.27768479564111, - "enthalpy_of_reaction_abs_error": 5.587196309410501 - }, - "006837": { - "activation_energy_pred": 60.60149873094633, - "activation_energy_ref": 58.49282630273956, - "activation_energy_abs_error": 2.1086724282067735, - "enthalpy_of_reaction_pred": 22.722747015795903, - "enthalpy_of_reaction_ref": 19.10690764087485, - "enthalpy_of_reaction_abs_error": 3.615839374921052 - }, - "003579": { - "activation_energy_pred": 65.03795181529131, - "activation_energy_ref": 69.3134887101769, - "activation_energy_abs_error": 4.27553689488559, - "enthalpy_of_reaction_pred": -3.4906102948007174, - "enthalpy_of_reaction_ref": -4.208990212995559, - "enthalpy_of_reaction_abs_error": 0.7183799181948416 - }, - "008191": { - "activation_energy_pred": 104.83090917597292, - "activation_energy_ref": 107.98587484663585, - "activation_energy_abs_error": 3.154965670662932, - "enthalpy_of_reaction_pred": 66.97467752723605, - "enthalpy_of_reaction_ref": 73.9279188036744, - "enthalpy_of_reaction_abs_error": 6.953241276438348 - }, - "010952": { - "activation_energy_pred": 66.11891500337515, - "activation_energy_ref": 67.47007465254865, - "activation_energy_abs_error": 1.3511596491734963, - "enthalpy_of_reaction_pred": 26.888959303149022, - "enthalpy_of_reaction_ref": 27.987095087824855, - "enthalpy_of_reaction_abs_error": 1.0981357846758328 - }, - "000561": { - "activation_energy_pred": 86.3531946799776, - "activation_energy_ref": 87.96849573365762, - "activation_energy_abs_error": 1.6153010536800139, - "enthalpy_of_reaction_pred": 59.01383404847002, - "enthalpy_of_reaction_ref": 60.9060306136962, - "enthalpy_of_reaction_abs_error": 1.892196565226186 - }, - "005013": { - "activation_energy_pred": 74.34999927913304, - "activation_energy_ref": 81.32980135068647, - "activation_energy_abs_error": 6.979802071553422, - "enthalpy_of_reaction_pred": 8.895426235103514, - "enthalpy_of_reaction_ref": 5.544536963803694, - "enthalpy_of_reaction_abs_error": 3.3508892712998204 - }, - "007744": { - "activation_energy_pred": 92.44487264603958, - "activation_energy_ref": 93.49644134752452, - "activation_energy_abs_error": 1.051568701484939, - "enthalpy_of_reaction_pred": 35.221383877826156, - "enthalpy_of_reaction_ref": 37.484466694353614, - "enthalpy_of_reaction_abs_error": 2.263082816527458 - }, - "006696": { - "activation_energy_pred": 74.67654024221702, - "activation_energy_ref": 75.53178125389968, - "activation_energy_abs_error": 0.855241011682665, - "enthalpy_of_reaction_pred": 56.502846642863005, - "enthalpy_of_reaction_ref": 54.48376160490443, - "enthalpy_of_reaction_abs_error": 2.0190850379585754 - }, - "011621": { - "activation_energy_pred": 125.88717127684504, - "activation_energy_ref": 127.91614228184335, - "activation_energy_abs_error": 2.0289710049983114, - "enthalpy_of_reaction_pred": 119.31131188277504, - "enthalpy_of_reaction_ref": 119.9596675094217, - "enthalpy_of_reaction_abs_error": 0.6483556266466621 - }, - "002236": { - "activation_energy_pred": 107.16173605021322, - "activation_energy_ref": 113.18214462985634, - "activation_energy_abs_error": 6.020408579643117, - "enthalpy_of_reaction_pred": 56.851907672331436, - "enthalpy_of_reaction_ref": 54.25970345677342, - "enthalpy_of_reaction_abs_error": 2.592204215558013 - }, - "007576": { - "activation_energy_pred": 70.53284802130656, - "activation_energy_ref": 72.56759986229008, - "activation_energy_abs_error": 2.0347518409835175, - "enthalpy_of_reaction_pred": 67.49263905486441, - "enthalpy_of_reaction_ref": 67.97977541651926, - "enthalpy_of_reaction_abs_error": 0.48713636165484786 - }, - "002838": { - "activation_energy_pred": 58.84493355033919, - "activation_energy_ref": 66.80882715579355, - "activation_energy_abs_error": 7.963893605454359, - "enthalpy_of_reaction_pred": 16.450908518396318, - "enthalpy_of_reaction_ref": 15.181426135095535, - "enthalpy_of_reaction_abs_error": 1.2694823833007831 - }, - "011413": { - "activation_energy_pred": 146.2903514515492, - "activation_energy_ref": 154.3482624865428, - "activation_energy_abs_error": 8.057911034993595, - "enthalpy_of_reaction_pred": 119.01855101931142, - "enthalpy_of_reaction_ref": 120.41777231288143, - "enthalpy_of_reaction_abs_error": 1.3992212935700081 - }, - "002004": { - "activation_energy_pred": 84.77679003070807, - "activation_energy_ref": 83.65998346294509, - "activation_energy_abs_error": 1.1168065677629784, - "enthalpy_of_reaction_pred": 1.2949038190417923, - "enthalpy_of_reaction_ref": 3.013385223399382, - "enthalpy_of_reaction_abs_error": 1.7184814043575898 - }, - "001681": { - "activation_energy_pred": 69.69960556380101, - "activation_energy_ref": 70.91311509511434, - "activation_energy_abs_error": 1.2135095313133206, - "enthalpy_of_reaction_pred": 48.553263197274646, - "enthalpy_of_reaction_ref": 44.651663279481, - "enthalpy_of_reaction_abs_error": 3.9015999177936465 - }, - "000753": { - "activation_energy_pred": 107.12795595059288, - "activation_energy_ref": 109.03249792286078, - "activation_energy_abs_error": 1.9045419722679071, - "enthalpy_of_reaction_pred": 76.57948585454142, - "enthalpy_of_reaction_ref": 76.32410110495402, - "enthalpy_of_reaction_abs_error": 0.25538474958739243 - }, - "005221": { - "activation_energy_pred": 82.22076249224483, - "activation_energy_ref": 84.30827715658234, - "activation_energy_abs_error": 2.0875146643375047, - "enthalpy_of_reaction_pred": 52.08891362490249, - "enthalpy_of_reaction_ref": 52.84870754237636, - "enthalpy_of_reaction_abs_error": 0.7597939174738713 - }, - "011077": { - "activation_energy_pred": 81.0722391049494, - "activation_energy_ref": 83.15316510089906, - "activation_energy_abs_error": 2.0809259959496558, - "enthalpy_of_reaction_pred": 49.22886518982705, - "enthalpy_of_reaction_ref": 49.01751654804684, - "enthalpy_of_reaction_abs_error": 0.21134864178020507 - }, - "007112": { - "activation_energy_pred": 82.51352335567935, - "activation_energy_ref": 84.21645620864001, - "activation_energy_abs_error": 1.7029328529606573, - "enthalpy_of_reaction_pred": 60.17361746900133, - "enthalpy_of_reaction_ref": 64.93087824102258, - "enthalpy_of_reaction_abs_error": 4.7572607720212545 - }, - "008966": { - "activation_energy_pred": 81.65776083181845, - "activation_energy_ref": 84.36815605373704, - "activation_energy_abs_error": 2.7103952219185885, - "enthalpy_of_reaction_pred": 18.44393439637497, - "enthalpy_of_reaction_ref": 19.891111786768306, - "enthalpy_of_reaction_abs_error": 1.4471773903933354 - }, - "002460": { - "activation_energy_pred": 105.146190105821, - "activation_energy_ref": 105.94249674477032, - "activation_energy_abs_error": 0.7963066389493179, - "enthalpy_of_reaction_pred": 17.55439177286462, - "enthalpy_of_reaction_ref": 19.462816506042145, - "enthalpy_of_reaction_abs_error": 1.908424733177526 - }, - "009088": { - "activation_energy_pred": 45.15273316815728, - "activation_energy_ref": 45.46392720067524, - "activation_energy_abs_error": 0.3111940325179603, - "enthalpy_of_reaction_pred": 16.55224881725735, - "enthalpy_of_reaction_ref": 23.19807360455161, - "enthalpy_of_reaction_abs_error": 6.645824787294259 - }, - "010999": { - "activation_energy_pred": 114.15421667302144, - "activation_energy_ref": 119.82801301460131, - "activation_energy_abs_error": 5.673796341579873, - "enthalpy_of_reaction_pred": 37.1581095897709, - "enthalpy_of_reaction_ref": 37.508168855827535, - "enthalpy_of_reaction_abs_error": 0.3500592660566326 - }, - "000337": { - "activation_energy_pred": 89.34836351356353, - "activation_energy_ref": 90.50507950960309, - "activation_energy_abs_error": 1.1567159960395657, - "enthalpy_of_reaction_pred": 69.94732629440841, - "enthalpy_of_reaction_ref": 70.52816653583432, - "enthalpy_of_reaction_abs_error": 0.5808402414259035 - }, - "004797": { - "activation_energy_pred": 87.56927826654282, - "activation_energy_ref": 88.07707614128594, - "activation_energy_abs_error": 0.5077978747431189, - "enthalpy_of_reaction_pred": 59.94841680480749, - "enthalpy_of_reaction_ref": 60.29845042352099, - "enthalpy_of_reaction_abs_error": 0.35003361871349625 - }, - "005645": { - "activation_energy_pred": 77.16500758138136, - "activation_energy_ref": 76.70221709040925, - "activation_energy_abs_error": 0.462790490972111, - "enthalpy_of_reaction_pred": 50.568809141695965, - "enthalpy_of_reaction_ref": 48.34471070370637, - "enthalpy_of_reaction_abs_error": 2.2240984379895963 - }, - "000105": { - "activation_energy_pred": 90.33924643593491, - "activation_energy_ref": 90.69026482771733, - "activation_energy_abs_error": 0.3510183917824179, - "enthalpy_of_reaction_pred": 47.066938813688466, - "enthalpy_of_reaction_ref": 50.00399215309881, - "enthalpy_of_reaction_abs_error": 2.9370533394103404 - }, - "000939": { - "activation_energy_pred": 67.92052031678031, - "activation_energy_ref": 67.96402543137083, - "activation_energy_abs_error": 0.043505114590516314, - "enthalpy_of_reaction_pred": 34.43318155317684, - "enthalpy_of_reaction_ref": 32.44811618872336, - "enthalpy_of_reaction_abs_error": 1.985065364453476 - }, - "005477": { - "activation_energy_pred": 76.38806528996793, - "activation_energy_ref": 77.54107285413193, - "activation_energy_abs_error": 1.1530075641639996, - "enthalpy_of_reaction_pred": 41.54952254128875, - "enthalpy_of_reaction_ref": 28.454869058856275, - "enthalpy_of_reaction_abs_error": 13.094653482432477 - }, - "011245": { - "activation_energy_pred": 94.02127729530912, - "activation_energy_ref": 104.95706531539327, - "activation_energy_abs_error": 10.935788020084146, - "enthalpy_of_reaction_pred": 37.270709921838716, - "enthalpy_of_reaction_ref": 34.08981789811514, - "enthalpy_of_reaction_abs_error": 3.1808920237235725 - }, - "010397": { - "activation_energy_pred": 116.6314239790081, - "activation_energy_ref": 119.14115779846907, - "activation_energy_abs_error": 2.509733819460962, - "enthalpy_of_reaction_pred": 37.47339051961899, - "enthalpy_of_reaction_ref": 38.875728817045456, - "enthalpy_of_reaction_abs_error": 1.4023382974264678 - }, - "007320": { - "activation_energy_pred": 104.87594930880005, - "activation_energy_ref": 106.26707651032484, - "activation_energy_abs_error": 1.391127201524796, - "enthalpy_of_reaction_pred": 123.59012450219598, - "enthalpy_of_reaction_ref": 48.301504669943824, - "enthalpy_of_reaction_abs_error": 75.28861983225215 - }, - "002652": { - "activation_energy_pred": 98.52529057892389, - "activation_energy_ref": 102.38906578082242, - "activation_energy_abs_error": 3.863775201898534, - "enthalpy_of_reaction_pred": 20.369400075112935, - "enthalpy_of_reaction_ref": 21.644104619073914, - "enthalpy_of_reaction_abs_error": 1.2747045439609792 - }, - "003780": { - "activation_energy_pred": 69.40684470036649, - "activation_energy_ref": 73.81211143246037, - "activation_energy_abs_error": 4.405266732093878, - "enthalpy_of_reaction_pred": 33.50985883001704, - "enthalpy_of_reaction_ref": 27.0390848708048, - "enthalpy_of_reaction_abs_error": 6.470773959212238 - }, - "008368": { - "activation_energy_pred": 52.58435508608818, - "activation_energy_ref": 55.2179088825942, - "activation_energy_abs_error": 2.633553796506021, - "enthalpy_of_reaction_pred": 10.764591747807572, - "enthalpy_of_reaction_ref": 13.100048884662101, - "enthalpy_of_reaction_abs_error": 2.3354571368545294 - }, - "009840": { - "activation_energy_pred": 59.65565594137297, - "activation_energy_ref": 61.76744553045137, - "activation_energy_abs_error": 2.1117895890783984, - "enthalpy_of_reaction_pred": 27.744721827009926, - "enthalpy_of_reaction_ref": 30.40000835986575, - "enthalpy_of_reaction_abs_error": 2.6552865328558255 - }, - "011083": { - "activation_energy_pred": 87.17517710421816, - "activation_energy_ref": 89.08353465932305, - "activation_energy_abs_error": 1.9083575551048853, - "enthalpy_of_reaction_pred": 75.87010376236867, - "enthalpy_of_reaction_ref": 52.101388904091436, - "enthalpy_of_reaction_abs_error": 23.768714858277235 - }, - "006034": { - "activation_energy_pred": 117.07056527415989, - "activation_energy_ref": 116.22877919455641, - "activation_energy_abs_error": 0.8417860796034802, - "enthalpy_of_reaction_pred": 112.53277189092478, - "enthalpy_of_reaction_ref": 105.71752883345471, - "enthalpy_of_reaction_abs_error": 6.81524305747007 - }, - "010151": { - "activation_energy_pred": 73.30281619069865, - "activation_energy_ref": 75.36455494244001, - "activation_energy_abs_error": 2.061738751741359, - "enthalpy_of_reaction_pred": 48.755943795025814, - "enthalpy_of_reaction_ref": 49.02149746794021, - "enthalpy_of_reaction_abs_error": 0.26555367291439325 - }, - "008992": { - "activation_energy_pred": 102.89418346402817, - "activation_energy_ref": 103.9608973248396, - "activation_energy_abs_error": 1.0667138608114328, - "enthalpy_of_reaction_pred": 26.280917509866413, - "enthalpy_of_reaction_ref": 30.456222664535744, - "enthalpy_of_reaction_abs_error": 4.175305154669331 - }, - "002494": { - "activation_energy_pred": 62.61704467536765, - "activation_energy_ref": 65.33295743184863, - "activation_energy_abs_error": 2.715912756480975, - "enthalpy_of_reaction_pred": 9.5822882608918, - "enthalpy_of_reaction_ref": 3.2382733782578725, - "enthalpy_of_reaction_abs_error": 6.344014882633928 - }, - "006808": { - "activation_energy_pred": 56.82938760588877, - "activation_energy_ref": 60.75734695556457, - "activation_energy_abs_error": 3.9279593496758025, - "enthalpy_of_reaction_pred": 18.2412537985947, - "enthalpy_of_reaction_ref": 19.639793059322983, - "enthalpy_of_reaction_abs_error": 1.3985392607282847 - }, - "003546": { - "activation_energy_pred": 99.58373370053596, - "activation_energy_ref": 100.46494879943202, - "activation_energy_abs_error": 0.8812150988960639, - "enthalpy_of_reaction_pred": 39.37633613194339, - "enthalpy_of_reaction_ref": 38.78553732286673, - "enthalpy_of_reaction_abs_error": 0.5907988090766594 - }, - "001211": { - "activation_energy_pred": 91.17248889341136, - "activation_energy_ref": 92.11434042360634, - "activation_energy_abs_error": 0.941851530194981, - "enthalpy_of_reaction_pred": 85.40735189040424, - "enthalpy_of_reaction_ref": 87.18514311808394, - "enthalpy_of_reaction_abs_error": 1.7777912276796997 - }, - "004763": { - "activation_energy_pred": 122.39656098204432, - "activation_energy_ref": 125.74467161702341, - "activation_energy_abs_error": 3.3481106349790934, - "enthalpy_of_reaction_pred": -7.7243827813945245, - "enthalpy_of_reaction_ref": -6.030080182681559, - "enthalpy_of_reaction_abs_error": 1.6943025987129658 - }, - "001023": { - "activation_energy_pred": 67.33499858994037, - "activation_energy_ref": 73.08705425666994, - "activation_energy_abs_error": 5.752055666729575, - "enthalpy_of_reaction_pred": 44.206890378613025, - "enthalpy_of_reaction_ref": 38.99604296108009, - "enthalpy_of_reaction_abs_error": 5.210847417532932 - }, - "004551": { - "activation_energy_pred": 85.88027328520548, - "activation_energy_ref": 86.55977905908367, - "activation_energy_abs_error": 0.6795057738781907, - "enthalpy_of_reaction_pred": 10.595691249705851, - "enthalpy_of_reaction_ref": 11.65222456608899, - "enthalpy_of_reaction_abs_error": 1.0565333163831383 - }, - "005483": { - "activation_energy_pred": 61.896402549988125, - "activation_energy_ref": 63.36392708896892, - "activation_energy_abs_error": 1.467524538980797, - "enthalpy_of_reaction_pred": 42.73182602823363, - "enthalpy_of_reaction_ref": 38.65275199318421, - "enthalpy_of_reaction_abs_error": 4.079074035049416 - }, - "006206": { - "activation_energy_pred": 74.21487888065167, - "activation_energy_ref": 76.9455936817103, - "activation_energy_abs_error": 2.730714801058639, - "enthalpy_of_reaction_pred": 20.58334070609999, - "enthalpy_of_reaction_ref": 22.289818746881792, - "enthalpy_of_reaction_abs_error": 1.7064780407818034 - }, - "010363": { - "activation_energy_pred": 124.37832682681619, - "activation_energy_ref": 126.66843160576536, - "activation_energy_abs_error": 2.2901047789491713, - "enthalpy_of_reaction_pred": 25.74043591582449, - "enthalpy_of_reaction_ref": 25.647910850471817, - "enthalpy_of_reaction_abs_error": 0.09252506535267457 - }, - "003774": { - "activation_energy_pred": 139.64693185823853, - "activation_energy_ref": 142.22732764255488, - "activation_energy_abs_error": 2.5803957843163516, - "enthalpy_of_reaction_pred": 99.59499373377184, - "enthalpy_of_reaction_ref": 97.96475705760531, - "enthalpy_of_reaction_abs_error": 1.6302366761665326 - }, - "001447": { - "activation_energy_pred": 52.6969554182142, - "activation_energy_ref": 54.82905231989571, - "activation_energy_abs_error": 2.132096901681507, - "enthalpy_of_reaction_pred": 5.202135342580732, - "enthalpy_of_reaction_ref": 4.142069279332645, - "enthalpy_of_reaction_abs_error": 1.0600660632480867 - }, - "004909": { - "activation_energy_pred": 97.0389661953086, - "activation_energy_ref": 101.48797306491178, - "activation_energy_abs_error": 4.449006869603181, - "enthalpy_of_reaction_pred": 45.46801409800537, - "enthalpy_of_reaction_ref": 44.628735715610674, - "enthalpy_of_reaction_abs_error": 0.8392783823946957 - }, - "000595": { - "activation_energy_pred": 87.18643713742495, - "activation_energy_ref": 95.14998246598407, - "activation_energy_abs_error": 7.963545328559121, - "enthalpy_of_reaction_pred": 32.732916538603604, - "enthalpy_of_reaction_ref": 33.26484942052048, - "enthalpy_of_reaction_abs_error": 0.5319328819168732 - }, - "004135": { - "activation_energy_pred": 53.03475641447585, - "activation_energy_ref": 54.48127817353816, - "activation_energy_abs_error": 1.446521759062307, - "enthalpy_of_reaction_pred": 14.953324101574253, - "enthalpy_of_reaction_ref": 15.230412158445688, - "enthalpy_of_reaction_abs_error": 0.2770880568714347 - }, - "010707": { - "activation_energy_pred": 72.965015194437, - "activation_energy_ref": 73.97165313758887, - "activation_energy_abs_error": 1.0066379431518726, - "enthalpy_of_reaction_pred": 62.02026291526272, - "enthalpy_of_reaction_ref": 60.08710925641935, - "enthalpy_of_reaction_abs_error": 1.9331536588433664 - }, - "006662": { - "activation_energy_pred": 89.53978407810791, - "activation_energy_ref": 93.43417590652825, - "activation_energy_abs_error": 3.894391828420339, - "enthalpy_of_reaction_pred": 55.19668279058533, - "enthalpy_of_reaction_ref": 60.06767083343584, - "enthalpy_of_reaction_abs_error": 4.870988042850513 - }, - "003310": { - "activation_energy_pred": 54.79132159508299, - "activation_energy_ref": 58.91684585955227, - "activation_energy_abs_error": 4.125524264469277, - "enthalpy_of_reaction_pred": 48.8910641935654, - "enthalpy_of_reaction_ref": 49.42222575645428, - "enthalpy_of_reaction_abs_error": 0.531161562888883 - }, - "007582": { - "activation_energy_pred": 74.76662050787127, - "activation_energy_ref": 77.67362293048063, - "activation_energy_abs_error": 2.9070024226093665, - "enthalpy_of_reaction_pred": 29.140965944941854, - "enthalpy_of_reaction_ref": 31.12016198853962, - "enthalpy_of_reaction_abs_error": 1.9791960435977671 - }, - "010535": { - "activation_energy_pred": 83.79716714151436, - "activation_energy_ref": 88.84772859298391, - "activation_energy_abs_error": 5.050561451469548, - "enthalpy_of_reaction_pred": 24.254111532238312, - "enthalpy_of_reaction_ref": 23.10989283892559, - "enthalpy_of_reaction_abs_error": 1.1442186933127232 - }, - "006450": { - "activation_energy_pred": 77.19878768103081, - "activation_energy_ref": 77.04592987010255, - "activation_energy_abs_error": 0.15285781092825346, - "enthalpy_of_reaction_pred": -4.976934678386897, - "enthalpy_of_reaction_ref": -5.45298013460706, - "enthalpy_of_reaction_abs_error": 0.47604545622016303 - }, - "003122": { - "activation_energy_pred": 96.47596453485312, - "activation_energy_ref": 97.74980727190268, - "activation_energy_abs_error": 1.2738427370495629, - "enthalpy_of_reaction_pred": 54.87014182753046, - "enthalpy_of_reaction_ref": 54.874169872899074, - "enthalpy_of_reaction_abs_error": 0.004028045368613675 - }, - "009418": { - "activation_energy_pred": 89.40466367959743, - "activation_energy_ref": 89.77012293296866, - "activation_energy_abs_error": 0.36545925337122753, - "enthalpy_of_reaction_pred": 65.7135538078146, - "enthalpy_of_reaction_ref": 63.66429929700098, - "enthalpy_of_reaction_abs_error": 2.0492545108136255 - }, - "001675": { - "activation_energy_pred": 83.12156514896196, - "activation_energy_ref": 84.87612420137157, - "activation_energy_abs_error": 1.7545590524096042, - "enthalpy_of_reaction_pred": 51.30071130028227, - "enthalpy_of_reaction_ref": 56.65116839300026, - "enthalpy_of_reaction_abs_error": 5.350457092717988 - }, - "004307": { - "activation_energy_pred": 97.80464845354436, - "activation_energy_ref": 99.687392425898, - "activation_energy_abs_error": 1.8827439723536372, - "enthalpy_of_reaction_pred": 35.559184874087805, - "enthalpy_of_reaction_ref": 37.26282903843094, - "enthalpy_of_reaction_abs_error": 1.7036441643431317 - }, - "001229": { - "activation_energy_pred": 90.50814693409484, - "activation_energy_ref": 92.710769143363, - "activation_energy_abs_error": 2.2026222092681564, - "enthalpy_of_reaction_pred": 69.92480622802395, - "enthalpy_of_reaction_ref": 66.87281787133543, - "enthalpy_of_reaction_abs_error": 3.0519883566885255 - }, - "005689": { - "activation_energy_pred": 72.5934340985259, - "activation_energy_ref": 78.07572251537931, - "activation_energy_abs_error": 5.482288416853407, - "enthalpy_of_reaction_pred": 66.23151533544296, - "enthalpy_of_reaction_ref": 57.62740724819014, - "enthalpy_of_reaction_abs_error": 8.604108087252825 - }, - "009878": { - "activation_energy_pred": 67.74035978547181, - "activation_energy_ref": 66.0833117099246, - "activation_energy_abs_error": 1.657048075547209, - "enthalpy_of_reaction_pred": -0.11260033206781372, - "enthalpy_of_reaction_ref": -2.1159830788965337, - "enthalpy_of_reaction_abs_error": 2.00338274682872 - }, - "010169": { - "activation_energy_pred": 103.1869443274336, - "activation_energy_ref": 106.4032232198806, - "activation_energy_abs_error": 3.216278892447008, - "enthalpy_of_reaction_pred": 41.32432187709492, - "enthalpy_of_reaction_ref": 41.59884555035387, - "enthalpy_of_reaction_abs_error": 0.27452367325895466 - }, - "006830": { - "activation_energy_pred": 77.60414887653315, - "activation_energy_ref": 66.98202258811216, - "activation_energy_abs_error": 10.622126288420986, - "enthalpy_of_reaction_pred": 6.1254580657114275, - "enthalpy_of_reaction_ref": 3.4476107194204815, - "enthalpy_of_reaction_abs_error": 2.677847346290946 - }, - "009044": { - "activation_energy_pred": 97.12904646099196, - "activation_energy_ref": 100.33180917790742, - "activation_energy_abs_error": 3.2027627169154584, - "enthalpy_of_reaction_pred": 38.03639218007447, - "enthalpy_of_reaction_ref": 36.99928548562457, - "enthalpy_of_reaction_abs_error": 1.0371066944499034 - }, - "011887": { - "activation_energy_pred": 91.76927065348718, - "activation_energy_ref": 93.1119733977539, - "activation_energy_abs_error": 1.3427027442667168, - "enthalpy_of_reaction_pred": 93.54835590053699, - "enthalpy_of_reaction_ref": 82.52167429059045, - "enthalpy_of_reaction_abs_error": 11.026681609946536 - }, - "010955": { - "activation_energy_pred": 78.68511206461699, - "activation_energy_ref": 79.241799671232, - "activation_energy_abs_error": 0.5566876066150144, - "enthalpy_of_reaction_pred": 5.089535010483814, - "enthalpy_of_reaction_ref": 5.9365864200517535, - "enthalpy_of_reaction_abs_error": 0.8470514095679391 - }, - "008196": { - "activation_energy_pred": 90.21538607066032, - "activation_energy_ref": 93.69654538913164, - "activation_energy_abs_error": 3.4811593184713274, - "enthalpy_of_reaction_pred": 12.183355932153063, - "enthalpy_of_reaction_ref": 10.347465813538292, - "enthalpy_of_reaction_abs_error": 1.8358901186147705 - }, - "011289": { - "activation_energy_pred": 110.82124684317387, - "activation_energy_ref": 114.17264401380089, - "activation_energy_abs_error": 3.351397170627024, - "enthalpy_of_reaction_pred": 81.90548156239674, - "enthalpy_of_reaction_ref": 84.06360463279998, - "enthalpy_of_reaction_abs_error": 2.158123070403235 - }, - "009276": { - "activation_energy_pred": 68.97896343845059, - "activation_energy_ref": 71.6328551323677, - "activation_energy_abs_error": 2.653891693917103, - "enthalpy_of_reaction_pred": 31.708253516582772, - "enthalpy_of_reaction_ref": 31.20400465579587, - "enthalpy_of_reaction_abs_error": 0.5042488607869018 - }, - "004569": { - "activation_energy_pred": 53.721618440235034, - "activation_energy_ref": 55.92168765212409, - "activation_energy_abs_error": 2.2000692118890584, - "enthalpy_of_reaction_pred": -5.87773733510403, - "enthalpy_of_reaction_ref": -2.74772627351922, - "enthalpy_of_reaction_abs_error": 3.13001106158481 - }, - "001827": { - "activation_energy_pred": 91.94943118482479, - "activation_energy_ref": 96.77235456250492, - "activation_energy_abs_error": 4.822923377680127, - "enthalpy_of_reaction_pred": 11.789254769828403, - "enthalpy_of_reaction_ref": 17.095789109589532, - "enthalpy_of_reaction_abs_error": 5.306534339761129 - }, - "007788": { - "activation_energy_pred": 55.66960418538656, - "activation_energy_ref": 54.96514838942676, - "activation_energy_abs_error": 0.7044557959598023, - "enthalpy_of_reaction_pred": 37.60851091812947, - "enthalpy_of_reaction_ref": 38.76903357333504, - "enthalpy_of_reaction_abs_error": 1.1605226552055683 - }, - "003328": { - "activation_energy_pred": 85.4298719568178, - "activation_energy_ref": 83.48460812558187, - "activation_energy_abs_error": 1.945263831235934, - "enthalpy_of_reaction_pred": 59.65565594137297, - "enthalpy_of_reaction_ref": 55.33367471265956, - "enthalpy_of_reaction_abs_error": 4.321981228713412 - }, - "009612": { - "activation_energy_pred": 68.19076111380127, - "activation_energy_ref": 68.81145416642539, - "activation_energy_abs_error": 0.6206930526241194, - "enthalpy_of_reaction_pred": -4.99945474480046, - "enthalpy_of_reaction_ref": -6.794997260789387, - "enthalpy_of_reaction_abs_error": 1.7955425159889273 - }, - "004931": { - "activation_energy_pred": 89.71994460944552, - "activation_energy_ref": 92.49781326894299, - "activation_energy_abs_error": 2.7778686594974715, - "enthalpy_of_reaction_pred": 23.96135066880379, - "enthalpy_of_reaction_ref": 24.815121471590828, - "enthalpy_of_reaction_abs_error": 0.8537708027870394 - }, - "003926": { - "activation_energy_pred": 126.45017293727142, - "activation_energy_ref": 130.99593821103917, - "activation_energy_abs_error": 4.545765273767756, - "enthalpy_of_reaction_pred": 90.82342786394292, - "enthalpy_of_reaction_ref": 94.61256053071702, - "enthalpy_of_reaction_abs_error": 3.789132666774094 - }, - "006468": { - "activation_energy_pred": 96.02556320652366, - "activation_energy_ref": 100.20178432506509, - "activation_energy_abs_error": 4.176221118541434, - "enthalpy_of_reaction_pred": 27.271800432237796, - "enthalpy_of_reaction_ref": 28.0979007066926, - "enthalpy_of_reaction_abs_error": 0.8261002744548023 - }, - "009420": { - "activation_energy_pred": 98.09740931694978, - "activation_energy_ref": 100.04898069091723, - "activation_energy_abs_error": 1.9515713739674538, - "enthalpy_of_reaction_pred": 89.15694294899004, - "enthalpy_of_reaction_ref": 93.31983929194394, - "enthalpy_of_reaction_abs_error": 4.1628963429539 - }, - "011619": { - "activation_energy_pred": 50.98543037043419, - "activation_energy_ref": 51.29280683177058, - "activation_energy_abs_error": 0.3073764613363892, - "enthalpy_of_reaction_pred": 5.87773733510403, - "enthalpy_of_reaction_ref": 5.742608627770096, - "enthalpy_of_reaction_abs_error": 0.13512870733393356 - }, - "008734": { - "activation_energy_pred": 106.18211316104862, - "activation_energy_ref": 110.08763040372287, - "activation_energy_abs_error": 3.90551724267425, - "enthalpy_of_reaction_pred": 53.93555907122209, - "enthalpy_of_reaction_ref": 54.77419732621638, - "enthalpy_of_reaction_abs_error": 0.8386382549942937 - }, - "005817": { - "activation_energy_pred": 108.67058050024207, - "activation_energy_ref": 115.11723982632975, - "activation_energy_abs_error": 6.446659326087683, - "enthalpy_of_reaction_pred": 19.750098248623544, - "enthalpy_of_reaction_ref": 20.77503358499962, - "enthalpy_of_reaction_abs_error": 1.0249353363760747 - }, - "000559": { - "activation_energy_pred": 106.12581299501471, - "activation_energy_ref": 112.15854380861856, - "activation_energy_abs_error": 6.032730813603848, - "enthalpy_of_reaction_pred": -4.39141295151785, - "enthalpy_of_reaction_ref": -4.183967457880499, - "enthalpy_of_reaction_abs_error": 0.20744549363735132 - }, - "005219": { - "activation_energy_pred": 87.46793796765269, - "activation_energy_ref": 88.7669844418997, - "activation_energy_abs_error": 1.2990464742470067, - "enthalpy_of_reaction_pred": 12.397296563111013, - "enthalpy_of_reaction_ref": 9.08563090368989, - "enthalpy_of_reaction_abs_error": 3.3116656594211236 - }, - "002800": { - "activation_energy_pred": 78.64007193176076, - "activation_energy_ref": 81.82405226727133, - "activation_energy_abs_error": 3.1839803355105687, - "enthalpy_of_reaction_pred": 50.89535010475083, - "enthalpy_of_reaction_ref": 51.47342852468137, - "enthalpy_of_reaction_abs_error": 0.5780784199305344 - }, - "008506": { - "activation_energy_pred": 80.62183777659084, - "activation_energy_ref": 79.04400128766429, - "activation_energy_abs_error": 1.5778364889265504, - "enthalpy_of_reaction_pred": 65.57843340933323, - "enthalpy_of_reaction_ref": 65.91379674602649, - "enthalpy_of_reaction_abs_error": 0.3353633366932627 - }, - "002458": { - "activation_energy_pred": 84.34890876876307, - "activation_energy_ref": 89.65845404932043, - "activation_energy_abs_error": 5.309545280557359, - "enthalpy_of_reaction_pred": 26.438557974790456, - "enthalpy_of_reaction_ref": 26.579695869324496, - "enthalpy_of_reaction_abs_error": 0.14113789453404024 - }, - "011873": { - "activation_energy_pred": 70.98324934966513, - "activation_energy_ref": 71.94593277515378, - "activation_energy_abs_error": 0.9626834254886489, - "enthalpy_of_reaction_pred": 73.41541652279557, - "enthalpy_of_reaction_ref": 68.41308305447455, - "enthalpy_of_reaction_abs_error": 5.002333468321012 - }, - "008162": { - "activation_energy_pred": 60.398818133195164, - "activation_energy_ref": 60.65408305899473, - "activation_energy_abs_error": 0.2552649257995654, - "enthalpy_of_reaction_pred": 41.369362009951146, - "enthalpy_of_reaction_ref": 39.11409920066944, - "enthalpy_of_reaction_abs_error": 2.255262809281703 - }, - "007916": { - "activation_energy_pred": 67.47011898845085, - "activation_energy_ref": 68.03293644852238, - "activation_energy_abs_error": 0.5628174600715283, - "enthalpy_of_reaction_pred": 15.786566559050698, - "enthalpy_of_reaction_ref": 15.61756678999518, - "enthalpy_of_reaction_abs_error": 0.1689997690555174 - }, - "007318": { - "activation_energy_pred": 156.67210207029711, - "activation_energy_ref": 160.82435047088074, - "activation_energy_abs_error": 4.15224840058363, - "enthalpy_of_reaction_pred": 133.88179485523142, - "enthalpy_of_reaction_ref": 122.52391585527221, - "enthalpy_of_reaction_abs_error": 11.357878999959212 - }, - "009282": { - "activation_energy_pred": 85.41861192361102, - "activation_energy_ref": 85.85807615355588, - "activation_energy_abs_error": 0.43946422994486056, - "enthalpy_of_reaction_pred": 58.597212819731794, - "enthalpy_of_reaction_ref": 60.06260024331277, - "enthalpy_of_reaction_abs_error": 1.465387423580978 - }, - "008350": { - "activation_energy_pred": 58.93501381602255, - "activation_energy_ref": 62.663074082287494, - "activation_energy_abs_error": 3.728060266264947, - "enthalpy_of_reaction_pred": 46.976858548034215, - "enthalpy_of_reaction_ref": 44.50242904457264, - "enthalpy_of_reaction_abs_error": 2.474429503461579 - }, - "000901": { - "activation_energy_pred": 72.09799263735476, - "activation_energy_ref": 76.25245609194099, - "activation_energy_abs_error": 4.154463454586221, - "enthalpy_of_reaction_pred": 64.68889078580833, - "enthalpy_of_reaction_ref": 70.59246774303028, - "enthalpy_of_reaction_abs_error": 5.903576957221958 - }, - "003919": { - "activation_energy_pred": 107.70221764425514, - "activation_energy_ref": 108.82034187199315, - "activation_energy_abs_error": 1.118124227738008, - "enthalpy_of_reaction_pred": 68.15698101418093, - "enthalpy_of_reaction_ref": 62.147830025234725, - "enthalpy_of_reaction_abs_error": 6.009150988946203 - }, - "010532": { - "activation_energy_pred": 103.68238578861929, - "activation_energy_ref": 105.48095858618035, - "activation_energy_abs_error": 1.7985727975610644, - "enthalpy_of_reaction_pred": 41.909843603963964, - "enthalpy_of_reaction_ref": 39.32779497143929, - "enthalpy_of_reaction_abs_error": 2.5820486325246748 - }, - "007585": { - "activation_energy_pred": 128.31933844997548, - "activation_energy_ref": 129.7119142532174, - "activation_energy_abs_error": 1.3925758032419253, - "enthalpy_of_reaction_pred": 93.30063516992959, - "enthalpy_of_reaction_ref": 95.12542638962623, - "enthalpy_of_reaction_abs_error": 1.8247912196966354 - }, - "006457": { - "activation_energy_pred": 85.03577079452225, - "activation_energy_ref": 84.62479681422701, - "activation_energy_abs_error": 0.410973980295239, - "enthalpy_of_reaction_pred": 27.857322159106843, - "enthalpy_of_reaction_ref": 25.946942823793506, - "enthalpy_of_reaction_abs_error": 1.910379335313337 - }, - "003125": { - "activation_energy_pred": 95.58642191134277, - "activation_energy_ref": 96.82181962649338, - "activation_energy_abs_error": 1.2353977151506115, - "enthalpy_of_reaction_pred": 33.34095833188621, - "enthalpy_of_reaction_ref": 33.25715954322368, - "enthalpy_of_reaction_abs_error": 0.08379878866253421 - }, - "001672": { - "activation_energy_pred": 102.06094100655173, - "activation_energy_ref": 126.5962870324147, - "activation_energy_abs_error": 24.535346025862964, - "enthalpy_of_reaction_pred": 66.86207719516824, - "enthalpy_of_reaction_ref": 68.0134399808303, - "enthalpy_of_reaction_abs_error": 1.1513627856620587 - }, - "004300": { - "activation_energy_pred": 58.57469275331823, - "activation_energy_ref": 59.363038211740786, - "activation_energy_abs_error": 0.7883454584225547, - "enthalpy_of_reaction_pred": 44.88249237116543, - "enthalpy_of_reaction_ref": 44.73606957573793, - "enthalpy_of_reaction_abs_error": 0.14642279542749748 - }, - "001440": { - "activation_energy_pred": 69.47440489963628, - "activation_energy_ref": 70.78410555256414, - "activation_energy_abs_error": 1.3097006529278588, - "enthalpy_of_reaction_pred": 14.435362573974999, - "enthalpy_of_reaction_ref": 16.331232096417807, - "enthalpy_of_reaction_abs_error": 1.8958695224428084 - }, - "000592": { - "activation_energy_pred": 121.50701835850487, - "activation_energy_ref": 125.32608535079635, - "activation_energy_abs_error": 3.819066992291482, - "enthalpy_of_reaction_pred": 30.41334969754098, - "enthalpy_of_reaction_ref": 33.516553501511225, - "enthalpy_of_reaction_abs_error": 3.1032038039702456 - }, - "004132": { - "activation_energy_pred": 83.21164541464532, - "activation_energy_ref": 86.22647741416586, - "activation_energy_abs_error": 3.0148319995205384, - "enthalpy_of_reaction_pred": 17.83589260309236, - "enthalpy_of_reaction_ref": 18.666054703848204, - "enthalpy_of_reaction_abs_error": 0.8301621007558424 - }, - "010700": { - "activation_energy_pred": 91.92691111844033, - "activation_energy_ref": 94.05317501164973, - "activation_energy_abs_error": 2.126263893209398, - "enthalpy_of_reaction_pred": 51.48087183164898, - "enthalpy_of_reaction_ref": 53.25999681488611, - "enthalpy_of_reaction_abs_error": 1.779124983237125 - }, - "006665": { - "activation_energy_pred": 111.9697702304693, - "activation_energy_ref": 116.18852891857387, - "activation_energy_abs_error": 4.218758688104572, - "enthalpy_of_reaction_pred": 34.703422350168694, - "enthalpy_of_reaction_ref": 35.71952683510608, - "enthalpy_of_reaction_abs_error": 1.0161044849373866 - }, - "003317": { - "activation_energy_pred": 127.3847556936089, - "activation_energy_ref": 130.6269101939688, - "activation_energy_abs_error": 3.242154500359902, - "enthalpy_of_reaction_pred": 107.83733804276562, - "enthalpy_of_reaction_ref": 108.74848952982575, - "enthalpy_of_reaction_abs_error": 0.911151487060124 - }, - "001024": { - "activation_energy_pred": 111.4743287692836, - "activation_energy_ref": 124.50083135641762, - "activation_energy_abs_error": 13.026502587134019, - "enthalpy_of_reaction_pred": 50.44494877642137, - "enthalpy_of_reaction_ref": 49.901434769446496, - "enthalpy_of_reaction_abs_error": 0.5435140069748741 - }, - "004556": { - "activation_energy_pred": 95.51886171210208, - "activation_energy_ref": 100.39297961493139, - "activation_energy_abs_error": 4.874117902829312, - "enthalpy_of_reaction_pred": 30.18814903337625, - "enthalpy_of_reaction_ref": 33.16143429419026, - "enthalpy_of_reaction_abs_error": 2.9732852608140092 - }, - "005484": { - "activation_energy_pred": 88.36874062436982, - "activation_energy_ref": 91.70616253116168, - "activation_energy_abs_error": 3.3374219067918602, - "enthalpy_of_reaction_pred": -16.315788119856734, - "enthalpy_of_reaction_ref": -10.70662599345087, - "enthalpy_of_reaction_abs_error": 5.609162126405863 - }, - "001818": { - "activation_energy_pred": 59.46423537682858, - "activation_energy_ref": 62.03096724586794, - "activation_energy_abs_error": 2.5667318690393586, - "enthalpy_of_reaction_pred": 18.545274695265107, - "enthalpy_of_reaction_ref": 17.68151013358147, - "enthalpy_of_reaction_abs_error": 0.863764561683638 - }, - "006201": { - "activation_energy_pred": 136.1675815966737, - "activation_energy_ref": 138.89684852754, - "activation_energy_abs_error": 2.729266930866288, - "enthalpy_of_reaction_pred": 114.31185713797458, - "enthalpy_of_reaction_ref": 105.92132300711819, - "enthalpy_of_reaction_abs_error": 8.390534130856395 - }, - "010364": { - "activation_energy_pred": 122.82444224398932, - "activation_energy_ref": 128.49857057549525, - "activation_energy_abs_error": 5.674128331505926, - "enthalpy_of_reaction_pred": 48.328062533109915, - "enthalpy_of_reaction_ref": 50.31210977298906, - "enthalpy_of_reaction_abs_error": 1.9840472398791462 - }, - "009249": { - "activation_energy_pred": 82.46848322285223, - "activation_energy_ref": 83.37981272954494, - "activation_energy_abs_error": 0.9113295066927094, - "enthalpy_of_reaction_pred": 9.908829223917564, - "enthalpy_of_reaction_ref": 7.0983790668833535, - "enthalpy_of_reaction_abs_error": 2.810450157034211 - }, - "003773": { - "activation_energy_pred": 84.04488787212176, - "activation_energy_ref": 85.31158783624414, - "activation_energy_abs_error": 1.266699964122381, - "enthalpy_of_reaction_pred": 66.56931633170461, - "enthalpy_of_reaction_ref": 54.57004158163909, - "enthalpy_of_reaction_abs_error": 11.999274750065524 - }, - "006033": { - "activation_energy_pred": 122.91452250964358, - "activation_energy_ref": 124.58926921270904, - "activation_energy_abs_error": 1.6747467030654661, - "enthalpy_of_reaction_pred": 96.88132573041366, - "enthalpy_of_reaction_ref": 97.88718038593652, - "enthalpy_of_reaction_abs_error": 1.0058546555228531 - }, - "011084": { - "activation_energy_pred": 85.6212925213913, - "activation_energy_ref": 87.21013437226065, - "activation_energy_abs_error": 1.5888418508693576, - "enthalpy_of_reaction_pred": 75.89262382878223, - "enthalpy_of_reaction_ref": 75.46886941537377, - "enthalpy_of_reaction_abs_error": 0.4237544134084601 - }, - "009847": { - "activation_energy_pred": 88.63898142139078, - "activation_energy_ref": 97.42704458546359, - "activation_energy_abs_error": 8.78806316407281, - "enthalpy_of_reaction_pred": 64.11462909216061, - "enthalpy_of_reaction_ref": 66.60900185396895, - "enthalpy_of_reaction_abs_error": 2.494372761808336 - }, - "008995": { - "activation_energy_pred": 58.48461248763488, - "activation_energy_ref": 45.315117475925945, - "activation_energy_abs_error": 13.169495011708932, - "enthalpy_of_reaction_pred": 25.380114853120176, - "enthalpy_of_reaction_ref": 27.885598759894492, - "enthalpy_of_reaction_abs_error": 2.505483906774316 - }, - "010156": { - "activation_energy_pred": 70.84812895112555, - "activation_energy_ref": 74.26653124933364, - "activation_energy_abs_error": 3.4184022982080933, - "enthalpy_of_reaction_pred": 57.98917102642008, - "enthalpy_of_reaction_ref": 55.50651045650011, - "enthalpy_of_reaction_abs_error": 2.4826605699199717 - }, - "002493": { - "activation_energy_pred": 83.00896481689415, - "activation_energy_ref": 84.59789316231036, - "activation_energy_abs_error": 1.5889283454162069, - "enthalpy_of_reaction_pred": 40.94148074800614, - "enthalpy_of_reaction_ref": 35.687999317015056, - "enthalpy_of_reaction_abs_error": 5.253481430991087 - }, - "003541": { - "activation_energy_pred": 95.00090018450283, - "activation_energy_ref": 97.33442877131165, - "activation_energy_abs_error": 2.333528586808825, - "enthalpy_of_reaction_pred": 88.15479999341187, - "enthalpy_of_reaction_ref": 88.92688721598824, - "enthalpy_of_reaction_abs_error": 0.7720872225763742 - }, - "001216": { - "activation_energy_pred": 90.21538607066032, - "activation_energy_ref": 92.8603301224066, - "activation_energy_abs_error": 2.644944051746279, - "enthalpy_of_reaction_pred": 15.662706193746999, - "enthalpy_of_reaction_ref": 16.208171719976235, - "enthalpy_of_reaction_abs_error": 0.5454655262292363 - }, - "004764": { - "activation_energy_pred": 79.63095485419035, - "activation_energy_ref": 82.78039380174596, - "activation_energy_abs_error": 3.149438947555609, - "enthalpy_of_reaction_pred": 72.06421253771987, - "enthalpy_of_reaction_ref": 72.62224821711425, - "enthalpy_of_reaction_abs_error": 0.5580356793943793 - }, - "000102": { - "activation_energy_pred": 55.21920285699889, - "activation_energy_ref": 61.408779702469474, - "activation_energy_abs_error": 6.189576845470583, - "enthalpy_of_reaction_pred": 47.810101005481556, - "enthalpy_of_reaction_ref": 45.80862234646338, - "enthalpy_of_reaction_abs_error": 2.0014786590181757 - }, - "005470": { - "activation_energy_pred": 63.57414749811869, - "activation_energy_ref": 64.37480572087225, - "activation_energy_abs_error": 0.8006582227535546, - "enthalpy_of_reaction_pred": 43.29482768866001, - "enthalpy_of_reaction_ref": 39.06598020720412, - "enthalpy_of_reaction_abs_error": 4.228847481455887 - }, - "011242": { - "activation_energy_pred": 57.6738900966011, - "activation_energy_ref": 61.2628039358824, - "activation_energy_abs_error": 3.588913839281304, - "enthalpy_of_reaction_pred": 18.759215326223057, - "enthalpy_of_reaction_ref": 19.81622606384917, - "enthalpy_of_reaction_abs_error": 1.0570107376261149 - }, - "007327": { - "activation_energy_pred": 67.26743839067058, - "activation_energy_ref": 68.20232314939494, - "activation_energy_abs_error": 0.9348847587243654, - "enthalpy_of_reaction_pred": 36.88786879274994, - "enthalpy_of_reaction_ref": 33.81857097655302, - "enthalpy_of_reaction_abs_error": 3.069297816196922 - }, - "010390": { - "activation_energy_pred": 129.13006084103836, - "activation_energy_ref": 134.7095989442023, - "activation_energy_abs_error": 5.579538103163941, - "enthalpy_of_reaction_pred": 76.00522416087915, - "enthalpy_of_reaction_ref": 76.832846987847, - "enthalpy_of_reaction_abs_error": 0.827622826967854 - }, - "002655": { - "activation_energy_pred": 105.54029126814567, - "activation_energy_ref": 109.05609503929736, - "activation_energy_abs_error": 3.5158037711516954, - "enthalpy_of_reaction_pred": 74.0684984489344, - "enthalpy_of_reaction_ref": 73.28448805728112, - "enthalpy_of_reaction_abs_error": 0.7840103916532826 - }, - "003787": { - "activation_energy_pred": 91.49902985646622, - "activation_energy_ref": 94.5398094067641, - "activation_energy_abs_error": 3.0407795502978843, - "enthalpy_of_reaction_pred": -14.58174300569226, - "enthalpy_of_reaction_ref": -12.719700534420554, - "enthalpy_of_reaction_abs_error": 1.8620424712717067 - }, - "011070": { - "activation_energy_pred": 45.06265290247393, - "activation_energy_ref": 45.34784046228742, - "activation_energy_abs_error": 0.28518755981349386, - "enthalpy_of_reaction_pred": 6.080417932855198, - "enthalpy_of_reaction_ref": 5.127701323479414, - "enthalpy_of_reaction_abs_error": 0.9527166093757842 - }, - "008961": { - "activation_energy_pred": 99.0657721729367, - "activation_energy_ref": 100.22702237870544, - "activation_energy_abs_error": 1.161250205768738, - "enthalpy_of_reaction_pred": 64.49747022124939, - "enthalpy_of_reaction_ref": 69.50457964531961, - "enthalpy_of_reaction_abs_error": 5.007109424070222 - }, - "007115": { - "activation_energy_pred": 120.43731520365691, - "activation_energy_ref": 123.03731120665907, - "activation_energy_abs_error": 2.599996003002161, - "enthalpy_of_reaction_pred": 76.97358701686608, - "enthalpy_of_reaction_ref": 79.5936001065129, - "enthalpy_of_reaction_abs_error": 2.620013089646818 - }, - "002467": { - "activation_energy_pred": 84.37142883517663, - "activation_energy_ref": 86.59326076708385, - "activation_energy_abs_error": 2.221831931907218, - "enthalpy_of_reaction_pred": 68.07816078173346, - "enthalpy_of_reaction_ref": 70.39567130376236, - "enthalpy_of_reaction_abs_error": 2.317510522028897 - }, - "007929": { - "activation_energy_pred": 81.83792136315606, - "activation_energy_ref": 86.13989987241803, - "activation_energy_abs_error": 4.301978509261971, - "enthalpy_of_reaction_pred": 71.34357041234034, - "enthalpy_of_reaction_ref": 69.90454400374438, - "enthalpy_of_reaction_abs_error": 1.4390264085959643 - }, - "000330": { - "activation_energy_pred": 48.60956336333766, - "activation_energy_ref": 52.47011596756056, - "activation_energy_abs_error": 3.860552604222903, - "enthalpy_of_reaction_pred": 34.93988304756931, - "enthalpy_of_reaction_ref": 36.255676055676304, - "enthalpy_of_reaction_abs_error": 1.3157930081069935 - }, - "004790": { - "activation_energy_pred": 125.36920974921668, - "activation_energy_ref": 130.45319970193668, - "activation_energy_abs_error": 5.083989952720003, - "enthalpy_of_reaction_pred": 97.21912672667531, - "enthalpy_of_reaction_ref": 91.01078968995716, - "enthalpy_of_reaction_abs_error": 6.208337036718149 - }, - "005642": { - "activation_energy_pred": 97.87220865278505, - "activation_energy_ref": 96.0874151327007, - "activation_energy_abs_error": 1.7847935200843494, - "enthalpy_of_reaction_pred": 90.62074726616265, - "enthalpy_of_reaction_ref": 91.56656627668417, - "enthalpy_of_reaction_abs_error": 0.9458190105215181 - }, - "007571": { - "activation_energy_pred": 126.51773313654121, - "activation_energy_ref": 130.40959821172873, - "activation_energy_abs_error": 3.891865075187525, - "enthalpy_of_reaction_pred": 97.15156652740552, - "enthalpy_of_reaction_ref": 92.11692632728955, - "enthalpy_of_reaction_abs_error": 5.034640200115973 - }, - "011414": { - "activation_energy_pred": 88.03093962810817, - "activation_energy_ref": 91.39964782143943, - "activation_energy_abs_error": 3.3687081933312584, - "enthalpy_of_reaction_pred": 34.09538055691519, - "enthalpy_of_reaction_ref": 35.935288806271274, - "enthalpy_of_reaction_abs_error": 1.8399082493560854 - }, - "008539": { - "activation_energy_pred": 53.192396879399894, - "activation_energy_ref": 57.75122578156879, - "activation_energy_abs_error": 4.558828902168898, - "enthalpy_of_reaction_pred": 3.1528092985099647, - "enthalpy_of_reaction_ref": 3.0227800439461134, - "enthalpy_of_reaction_abs_error": 0.13002925456385128 - }, - "002003": { - "activation_energy_pred": 50.86157000513049, - "activation_energy_ref": 53.207001319970004, - "activation_energy_abs_error": 2.345431314839516, - "enthalpy_of_reaction_pred": 23.477169240795774, - "enthalpy_of_reaction_ref": 24.78078578595887, - "enthalpy_of_reaction_abs_error": 1.303616545163095 - }, - "001686": { - "activation_energy_pred": 95.05720035050763, - "activation_energy_ref": 95.47658111774945, - "activation_energy_abs_error": 0.41938076724181883, - "enthalpy_of_reaction_pred": 26.235877377010183, - "enthalpy_of_reaction_ref": 26.520104120543692, - "enthalpy_of_reaction_abs_error": 0.28422674353350885 - }, - "000754": { - "activation_energy_pred": 85.14837112659006, - "activation_energy_ref": 85.20017428620486, - "activation_energy_abs_error": 0.051803159614792094, - "enthalpy_of_reaction_pred": 13.906141013139859, - "enthalpy_of_reaction_ref": 11.98294055837323, - "enthalpy_of_reaction_abs_error": 1.9232004547666293 - }, - "005226": { - "activation_energy_pred": 45.085172968916595, - "activation_energy_ref": 46.06441496530897, - "activation_energy_abs_error": 0.9792419963923749, - "enthalpy_of_reaction_pred": 14.514182806422468, - "enthalpy_of_reaction_ref": 16.68794542874093, - "enthalpy_of_reaction_abs_error": 2.1737626223184634 - }, - "005828": { - "activation_energy_pred": 56.41276637717965, - "activation_energy_ref": 59.912009835010394, - "activation_energy_abs_error": 3.499243457830744, - "enthalpy_of_reaction_pred": 36.7302283278259, - "enthalpy_of_reaction_ref": 31.472792932676384, - "enthalpy_of_reaction_abs_error": 5.257435395149514 - }, - "000566": { - "activation_energy_pred": 76.06152432691306, - "activation_energy_ref": 78.49643974090577, - "activation_energy_abs_error": 2.4349154139927123, - "enthalpy_of_reaction_pred": 20.155459444154985, - "enthalpy_of_reaction_ref": 22.09944386279676, - "enthalpy_of_reaction_abs_error": 1.9439844186417758 - }, - "005014": { - "activation_energy_pred": 88.12101989376242, - "activation_energy_ref": 90.12022689648438, - "activation_energy_abs_error": 1.9992070027219597, - "enthalpy_of_reaction_pred": 17.835892603063257, - "enthalpy_of_reaction_ref": 18.863435605395352, - "enthalpy_of_reaction_abs_error": 1.027543002332095 - }, - "007743": { - "activation_energy_pred": 112.96065315286978, - "activation_energy_ref": 115.80470328737283, - "activation_energy_abs_error": 2.8440501345030498, - "enthalpy_of_reaction_pred": 96.6110849333636, - "enthalpy_of_reaction_ref": 98.20487016049447, - "enthalpy_of_reaction_abs_error": 1.5937852271308657 - }, - "011626": { - "activation_energy_pred": 52.67443535180064, - "activation_energy_ref": 52.88306707338779, - "activation_energy_abs_error": 0.20863172158715315, - "enthalpy_of_reaction_pred": 29.388686675549252, - "enthalpy_of_reaction_ref": 29.575838827324333, - "enthalpy_of_reaction_abs_error": 0.1871521517750807 - }, - "006691": { - "activation_energy_pred": 74.29369911309914, - "activation_energy_ref": 72.7203321486304, - "activation_energy_abs_error": 1.5733669644687325, - "enthalpy_of_reaction_pred": 17.317931075464003, - "enthalpy_of_reaction_ref": 16.099607000127435, - "enthalpy_of_reaction_abs_error": 1.218324075336568 - }, - "002231": { - "activation_energy_pred": 118.81587042156025, - "activation_energy_ref": 120.79695744888159, - "activation_energy_abs_error": 1.9810870273213368, - "enthalpy_of_reaction_pred": 37.42835038679186, - "enthalpy_of_reaction_ref": 39.20421024810639, - "enthalpy_of_reaction_abs_error": 1.7758598613145296 - } - }, - "mae_activation_energy": 2.958318060362695, - "rmse_activation_energy": 4.35027169663009, - "mae_enthalpy_of_reaction": 2.7232123322011934, - "rmse_enthalpy_of_reaction": 5.837101864732022 -} \ No newline at end of file