{ "score": 0.27994886787236645, "reaction_results": { "005639": { "activation_energy_pred": 79.1692934925959, "activation_energy_ref": 57.32741022808477, "activation_energy_abs_error": 21.841883264511125, "enthalpy_of_reaction_pred": 67.72909975223592, "enthalpy_of_reaction_ref": 30.50842661902425, "enthalpy_of_reaction_abs_error": 37.220673133211676 }, "001299": { "activation_energy_pred": 90.01270547288004, "activation_energy_ref": 74.0419352001336, "activation_energy_abs_error": 15.97077027274645, "enthalpy_of_reaction_pred": 25.94311651357566, "enthalpy_of_reaction_ref": 30.513387959770625, "enthalpy_of_reaction_abs_error": 4.570271446194965 }, "007952": { "activation_energy_pred": 151.3348463292059, "activation_energy_ref": 121.87497971748235, "activation_energy_abs_error": 29.459866611723555, "enthalpy_of_reaction_pred": 65.75859394067083, "enthalpy_of_reaction_ref": 59.399704969488084, "enthalpy_of_reaction_abs_error": 6.3588889711827505 }, "008126": { "activation_energy_pred": 59.72321614064276, "activation_energy_ref": 72.14720950639457, "activation_energy_abs_error": 12.423993365751812, "enthalpy_of_reaction_pred": 7.251461386622395, "enthalpy_of_reaction_ref": 8.329424096009461, "enthalpy_of_reaction_abs_error": 1.0779627093870658 }, "011837": { "activation_energy_pred": 140.79545524556306, "activation_energy_ref": 112.3855713941739, "activation_energy_abs_error": 28.409883851389168, "enthalpy_of_reaction_pred": 29.118445878499188, "enthalpy_of_reaction_ref": 30.732225542975357, "enthalpy_of_reaction_abs_error": 1.6137796644761693 }, "006880": { "activation_energy_pred": 108.20891913867672, "activation_energy_ref": 102.48157234556857, "activation_energy_abs_error": 5.727346793108154, "enthalpy_of_reaction_pred": 48.50822306444752, "enthalpy_of_reaction_ref": 49.3492545648769, "enthalpy_of_reaction_abs_error": 0.8410315004293807 }, "008314": { "activation_energy_pred": 58.98005394882057, "activation_energy_ref": 46.01332891889615, "activation_energy_abs_error": 12.966725029924419, "enthalpy_of_reaction_pred": 9.863789091090439, "enthalpy_of_reaction_ref": 8.62562374267145, "enthalpy_of_reaction_abs_error": 1.2381653484189883 }, "011239": { "activation_energy_pred": 109.65020338940667, "activation_energy_ref": 101.15748699216056, "activation_energy_abs_error": 8.492716397246113, "enthalpy_of_reaction_pred": 24.231591465795645, "enthalpy_of_reaction_ref": 24.43951339047635, "enthalpy_of_reaction_abs_error": 0.20792192468070425 }, "001897": { "activation_energy_pred": 114.95367903087754, "activation_energy_ref": 108.01062112109503, "activation_energy_abs_error": 6.94305790978251, "enthalpy_of_reaction_pred": 41.763463172275806, "enthalpy_of_reaction_ref": 41.381592114747036, "enthalpy_of_reaction_abs_error": 0.3818710575287696 }, "000945": { "activation_energy_pred": 99.44861330204003, "activation_energy_ref": 97.96056454142672, "activation_energy_abs_error": 1.4880487606133102, "enthalpy_of_reaction_pred": 20.53830057324376, "enthalpy_of_reaction_ref": 20.23857933204272, "enthalpy_of_reaction_abs_error": 0.29972124120104127 }, "000179": { "activation_energy_pred": 87.01753663929412, "activation_energy_ref": 84.02189150676713, "activation_energy_abs_error": 2.995645132526988, "enthalpy_of_reaction_pred": 43.41868805399281, "enthalpy_of_reaction_ref": 44.061253253923496, "enthalpy_of_reaction_abs_error": 0.6425651999306865 }, "003398": { "activation_energy_pred": 59.52053554286249, "activation_energy_ref": 54.305868950585136, "activation_energy_abs_error": 5.214666592277354, "enthalpy_of_reaction_pred": 19.772618315037107, "enthalpy_of_reaction_ref": 21.695793702063384, "enthalpy_of_reaction_abs_error": 1.9231753870262764 }, "008770": { "activation_energy_pred": 76.7709064190858, "activation_energy_ref": 65.58054837660166, "activation_energy_abs_error": 11.19035804248415, "enthalpy_of_reaction_pred": -30.67233046135516, "enthalpy_of_reaction_ref": -32.22403946638224, "enthalpy_of_reaction_abs_error": 1.551709005027078 }, "007738": { "activation_energy_pred": 82.35588289075531, "activation_energy_ref": 88.4168364899815, "activation_energy_abs_error": 6.060953599226195, "enthalpy_of_reaction_pred": 9.886309157504002, "enthalpy_of_reaction_ref": 9.4452469064272, "enthalpy_of_reaction_abs_error": 0.44106225107680075 }, "004981": { "activation_energy_pred": 77.67170907583204, "activation_energy_ref": 65.2247221544385, "activation_energy_abs_error": 12.446986921393545, "enthalpy_of_reaction_pred": 5.8777373351331335, "enthalpy_of_reaction_ref": 4.453384059888776, "enthalpy_of_reaction_abs_error": 1.424353275244357 }, "005853": { "activation_energy_pred": 108.0963188065798, "activation_energy_ref": 88.72416539324331, "activation_energy_abs_error": 19.37215341333649, "enthalpy_of_reaction_pred": 11.440193740359973, "enthalpy_of_reaction_ref": 15.124021821509814, "enthalpy_of_reaction_abs_error": 3.6838280811498407 }, "002078": { "activation_energy_pred": 134.816377611598, "activation_energy_ref": 121.08969581616111, "activation_energy_abs_error": 13.726681795436889, "enthalpy_of_reaction_pred": 22.48628631842439, "enthalpy_of_reaction_ref": 23.568046274303924, "enthalpy_of_reaction_abs_error": 1.0817599558795337 }, "009490": { "activation_energy_pred": 95.5076016788953, "activation_energy_ref": 92.56043275081902, "activation_energy_abs_error": 2.9471689280762803, "enthalpy_of_reaction_pred": 39.56775669648778, "enthalpy_of_reaction_ref": 38.31597777368734, "enthalpy_of_reaction_abs_error": 1.2517789228004403 }, "008542": { "activation_energy_pred": 136.60672289179638, "activation_energy_ref": 114.17252516347799, "activation_energy_abs_error": 22.434197728318395, "enthalpy_of_reaction_pred": 88.0084195616655, "enthalpy_of_reaction_ref": 64.64860491160653, "enthalpy_of_reaction_abs_error": 23.35981465005898 }, "002844": { "activation_energy_pred": 90.44058673485415, "activation_energy_ref": 48.562982775387354, "activation_energy_abs_error": 41.877603959466796, "enthalpy_of_reaction_pred": 18.18495363256079, "enthalpy_of_reaction_ref": 17.755278701341012, "enthalpy_of_reaction_abs_error": 0.42967493121977895 }, "003996": { "activation_energy_pred": 87.62557843257673, "activation_energy_ref": 79.03221835443401, "activation_energy_abs_error": 8.593360078142723, "enthalpy_of_reaction_pred": 47.69750067341374, "enthalpy_of_reaction_ref": 47.572515331732575, "enthalpy_of_reaction_abs_error": 0.12498534168116748 }, "009656": { "activation_energy_pred": 103.52474532372435, "activation_energy_ref": 94.4062633474241, "activation_energy_abs_error": 9.118481976300245, "enthalpy_of_reaction_pred": 93.34567530278582, "enthalpy_of_reaction_ref": 89.7904715584009, "enthalpy_of_reaction_abs_error": 3.555203744384926 }, "008784": { "activation_energy_pred": 108.86200106478645, "activation_energy_ref": 94.5647259245452, "activation_energy_abs_error": 14.297275140241254, "enthalpy_of_reaction_pred": 82.44596315643867, "enthalpy_of_reaction_ref": 74.31532399973366, "enthalpy_of_reaction_abs_error": 8.130639156705001 }, "004149": { "activation_energy_pred": 217.611401797476, "activation_energy_ref": 169.24841729935724, "activation_energy_abs_error": 48.36298449811875, "enthalpy_of_reaction_pred": 149.04905958776362, "enthalpy_of_reaction_ref": 154.16768428005162, "enthalpy_of_reaction_abs_error": 5.1186246922879945 }, "004975": { "activation_energy_pred": 109.9429642528703, "activation_energy_ref": 77.98106993103283, "activation_energy_abs_error": 31.961894321837462, "enthalpy_of_reaction_pred": 78.1896706034313, "enthalpy_of_reaction_ref": 63.8814648812986, "enthalpy_of_reaction_abs_error": 14.308205722132698 }, "001609": { "activation_energy_pred": 97.64700798862032, "activation_energy_ref": 109.63050187955378, "activation_energy_abs_error": 11.98349389093346, "enthalpy_of_reaction_pred": 160.4329531620897, "enthalpy_of_reaction_ref": 98.99489847259247, "enthalpy_of_reaction_abs_error": 61.43805468949722 }, "009464": { "activation_energy_pred": 90.73334759825957, "activation_energy_ref": 68.84801851460361, "activation_energy_abs_error": 21.88532908365596, "enthalpy_of_reaction_pred": 84.49528920045123, "enthalpy_of_reaction_ref": 50.62354886313551, "enthalpy_of_reaction_abs_error": 33.871740337315714 }, "010549": { "activation_energy_pred": 96.45344446843956, "activation_energy_ref": 80.82683564565377, "activation_energy_abs_error": 15.626608822785784, "enthalpy_of_reaction_pred": 36.392427331535146, "enthalpy_of_reaction_ref": 36.42742212937446, "enthalpy_of_reaction_abs_error": 0.03499479783931747 }, "003962": { "activation_energy_pred": 129.1638409406587, "activation_energy_ref": 108.47194159668288, "activation_energy_abs_error": 20.69189934397582, "enthalpy_of_reaction_pred": 34.25302102183923, "enthalpy_of_reaction_ref": 36.23460673561203, "enthalpy_of_reaction_abs_error": 1.9815857137728017 }, "010911": { "activation_energy_pred": 92.42235257962602, "activation_energy_ref": 69.58693059711368, "activation_energy_abs_error": 22.835421982512344, "enthalpy_of_reaction_pred": 9.188187098567141, "enthalpy_of_reaction_ref": 12.10104599467013, "enthalpy_of_reaction_abs_error": 2.912858896102989 }, "009000": { "activation_energy_pred": 131.15686681866646, "activation_energy_ref": 126.98409314427408, "activation_energy_abs_error": 4.172773674392374, "enthalpy_of_reaction_pred": 100.88989755281364, "enthalpy_of_reaction_ref": 102.37080111421528, "enthalpy_of_reaction_abs_error": 1.4809035614016466 }, "006874": { "activation_energy_pred": 94.44915855725412, "activation_energy_ref": 93.07482515199808, "activation_energy_abs_error": 1.3743334052560385, "enthalpy_of_reaction_pred": -13.466999717988074, "enthalpy_of_reaction_ref": -11.141294197266689, "enthalpy_of_reaction_abs_error": 2.3257055207213853 }, "006048": { "activation_energy_pred": 94.38159835798433, "activation_energy_ref": 77.34668492162018, "activation_energy_abs_error": 17.03491343636415, "enthalpy_of_reaction_pred": -1.8016053134342656, "enthalpy_of_reaction_ref": -2.2939118149806745, "enthalpy_of_reaction_abs_error": 0.492306501546409 }, "003708": { "activation_energy_pred": 84.81057013032841, "activation_energy_ref": 81.43248875430436, "activation_energy_abs_error": 3.3780813760240562, "enthalpy_of_reaction_pred": 17.76833240382257, "enthalpy_of_reaction_ref": 16.600851760507794, "enthalpy_of_reaction_abs_error": 1.167480643314775 }, "009232": { "activation_energy_pred": 113.47861468046904, "activation_energy_ref": 91.86636117598391, "activation_energy_abs_error": 21.612253504485125, "enthalpy_of_reaction_pred": 10.719551614980446, "enthalpy_of_reaction_ref": 13.988465093832929, "enthalpy_of_reaction_abs_error": 3.2689134788524825 }, "001863": { "activation_energy_pred": 106.46361399127636, "activation_energy_ref": 80.51192931475816, "activation_energy_abs_error": 25.951684676518198, "enthalpy_of_reaction_pred": 20.06537917847163, "enthalpy_of_reaction_ref": 21.858564194350038, "enthalpy_of_reaction_abs_error": 1.7931850158784073 }, "002047": { "activation_energy_pred": 108.86200106478645, "activation_energy_ref": 93.89053491587401, "activation_energy_abs_error": 14.971466148912441, "enthalpy_of_reaction_pred": 114.51453773569665, "enthalpy_of_reaction_ref": 82.12068251086748, "enthalpy_of_reaction_abs_error": 32.39385522482917 }, "003195": { "activation_energy_pred": 68.77628284067032, "activation_energy_ref": 58.31491689395625, "activation_energy_abs_error": 10.461365946714068, "enthalpy_of_reaction_pred": 2.792488235834753, "enthalpy_of_reaction_ref": 4.37977205569041, "enthalpy_of_reaction_abs_error": 1.5872838198556565 }, "011450": { "activation_energy_pred": 57.04332823690493, "activation_energy_ref": 49.98103616310982, "activation_energy_abs_error": 7.062292073795106, "enthalpy_of_reaction_pred": 1.598924715683097, "enthalpy_of_reaction_ref": 1.8608205423224717, "enthalpy_of_reaction_abs_error": 0.2618958266393747 }, "007535": { "activation_energy_pred": 123.04964290815406, "activation_energy_ref": 92.03059822059004, "activation_energy_abs_error": 31.01904468756402, "enthalpy_of_reaction_pred": 111.51936890213983, "enthalpy_of_reaction_ref": 91.4303957845259, "enthalpy_of_reaction_abs_error": 20.088973117613932 }, "010582": { "activation_energy_pred": 100.63091678899946, "activation_energy_ref": 74.15079221394262, "activation_energy_abs_error": 26.480124575056834, "enthalpy_of_reaction_pred": 85.6775926874252, "enthalpy_of_reaction_ref": 70.22270108462544, "enthalpy_of_reaction_abs_error": 15.454891602799762 }, "005262": { "activation_energy_pred": 68.37092164513888, "activation_energy_ref": 55.29186143615516, "activation_energy_abs_error": 13.07906020898372, "enthalpy_of_reaction_pred": 27.868582192313625, "enthalpy_of_reaction_ref": 29.43266219215002, "enthalpy_of_reaction_abs_error": 1.5640799998363946 }, "000710": { "activation_energy_pred": 82.28832269151462, "activation_energy_ref": 84.3890799798246, "activation_energy_abs_error": 2.1007572883099783, "enthalpy_of_reaction_pred": -25.177434255369008, "enthalpy_of_reaction_ref": -23.592025104735512, "enthalpy_of_reaction_abs_error": 1.5854091506334953 }, "004182": { "activation_energy_pred": 82.94140461762436, "activation_energy_ref": 95.22377651065472, "activation_energy_abs_error": 12.282371893030358, "enthalpy_of_reaction_pred": 32.11361471211421, "enthalpy_of_reaction_ref": 28.37799977857503, "enthalpy_of_reaction_abs_error": 3.735614933539182 }, "005050": { "activation_energy_pred": 71.08458964854071, "activation_energy_ref": 74.09988732948841, "activation_energy_abs_error": 3.015297680947697, "enthalpy_of_reaction_pred": 62.08782311453251, "enthalpy_of_reaction_ref": 48.01055062581145, "enthalpy_of_reaction_abs_error": 14.077272488721064 }, "000522": { "activation_energy_pred": 62.594524608924985, "activation_energy_ref": 34.07990400175913, "activation_energy_abs_error": 28.514620607165853, "enthalpy_of_reaction_pred": -10.66325144894654, "enthalpy_of_reaction_ref": -7.738096400600625, "enthalpy_of_reaction_abs_error": 2.925155048345914 }, "002275": { "activation_energy_pred": 102.55638246773742, "activation_energy_ref": 75.40955282945652, "activation_energy_abs_error": 27.146829638280906, "enthalpy_of_reaction_pred": 81.51138040010119, "enthalpy_of_reaction_ref": 61.91183062331402, "enthalpy_of_reaction_abs_error": 19.59954977678717 }, "011662": { "activation_energy_pred": 96.45344446843956, "activation_energy_ref": 91.18683564668754, "activation_energy_abs_error": 5.2666088217520155, "enthalpy_of_reaction_pred": 74.96930110562243, "enthalpy_of_reaction_ref": 62.72236657177564, "enthalpy_of_reaction_abs_error": 12.246934533846797 }, "007707": { "activation_energy_pred": 104.24538744910387, "activation_energy_ref": 96.43977254536003, "activation_energy_abs_error": 7.8056149037438445, "enthalpy_of_reaction_pred": 102.39874200281338, "enthalpy_of_reaction_ref": 87.46987753958092, "enthalpy_of_reaction_abs_error": 14.928864463232458 }, "005434": { "activation_energy_pred": 111.54188896852429, "activation_energy_ref": 80.3184704100131, "activation_energy_abs_error": 31.223418558511185, "enthalpy_of_reaction_pred": 19.029456123244017, "enthalpy_of_reaction_ref": 19.675497092073783, "enthalpy_of_reaction_abs_error": 0.6460409688297659 }, "001094": { "activation_energy_pred": 133.75793448992772, "activation_energy_ref": 102.418003630155, "activation_energy_abs_error": 31.33993085977272, "enthalpy_of_reaction_pred": 80.2727767470933, "enthalpy_of_reaction_ref": 81.30645341827767, "enthalpy_of_reaction_abs_error": 1.0336766711843666 }, "000146": { "activation_energy_pred": 60.961819793621544, "activation_energy_ref": 57.82156312765437, "activation_energy_abs_error": 3.140256665967172, "enthalpy_of_reaction_pred": -13.0841585888993, "enthalpy_of_reaction_ref": -6.728193796938285, "enthalpy_of_reaction_abs_error": 6.355964791961014 }, "002611": { "activation_energy_pred": 75.55482283252059, "activation_energy_ref": 85.89034450930194, "activation_energy_abs_error": 10.335521676781354, "enthalpy_of_reaction_pred": -5.630016604496632, "enthalpy_of_reaction_ref": -3.5797871138784103, "enthalpy_of_reaction_abs_error": 2.0502294906182215 }, "007363": { "activation_energy_pred": 57.200968701799866, "activation_energy_ref": 54.10688896666397, "activation_energy_abs_error": 3.0940797351358924, "enthalpy_of_reaction_pred": 22.90290754713351, "enthalpy_of_reaction_ref": 28.107057512854226, "enthalpy_of_reaction_abs_error": 5.204149965720717 }, "011206": { "activation_energy_pred": 113.06199345175992, "activation_energy_ref": 127.99970570742153, "activation_energy_abs_error": 14.937712255661609, "enthalpy_of_reaction_pred": 112.46521169168409, "enthalpy_of_reaction_ref": 94.10879305683193, "enthalpy_of_reaction_abs_error": 18.35641863485216 }, "008119": { "activation_energy_pred": 107.600877345365, "activation_energy_ref": 86.38835408195155, "activation_energy_abs_error": 21.21252326341346, "enthalpy_of_reaction_pred": 16.61980901649804, "enthalpy_of_reaction_ref": 16.00262503794511, "enthalpy_of_reaction_abs_error": 0.6171839785529301 }, "011808": { "activation_energy_pred": 72.89745499516721, "activation_energy_ref": 73.5625770909246, "activation_energy_abs_error": 0.6651220957573969, "enthalpy_of_reaction_pred": 11.575314138870453, "enthalpy_of_reaction_ref": 12.310968425619649, "enthalpy_of_reaction_abs_error": 0.7356542867491953 }, "002423": { "activation_energy_pred": 66.00631467127823, "activation_energy_ref": 55.648629424511455, "activation_energy_abs_error": 10.357685246766778, "enthalpy_of_reaction_pred": 60.59023869773955, "enthalpy_of_reaction_ref": 31.77789995042258, "enthalpy_of_reaction_abs_error": 28.81233874731697 }, "007151": { "activation_energy_pred": 90.84594793035649, "activation_energy_ref": 72.72882153571118, "activation_energy_abs_error": 18.11712639464531, "enthalpy_of_reaction_pred": 16.236967887409264, "enthalpy_of_reaction_ref": 14.327042963763233, "enthalpy_of_reaction_abs_error": 1.909924923646031 }, "008925": { "activation_energy_pred": 106.0695128289517, "activation_energy_ref": 82.16875105260988, "activation_energy_abs_error": 23.900761776341824, "enthalpy_of_reaction_pred": 21.619263761298498, "enthalpy_of_reaction_ref": 20.95010407830705, "enthalpy_of_reaction_abs_error": 0.6691596829914488 }, "011034": { "activation_energy_pred": 105.05610984016676, "activation_energy_ref": 76.45248357733362, "activation_energy_abs_error": 28.60362626283313, "enthalpy_of_reaction_pred": 4.031091888842639, "enthalpy_of_reaction_ref": 5.710967404971598, "enthalpy_of_reaction_abs_error": 1.6798755161289591 }, "006083": { "activation_energy_pred": 103.32206472594407, "activation_energy_ref": 80.0910843910242, "activation_energy_abs_error": 23.230980334919877, "enthalpy_of_reaction_pred": 76.70334621981601, "enthalpy_of_reaction_ref": 56.94023419849691, "enthalpy_of_reaction_abs_error": 19.763112021319102 }, "005606": { "activation_energy_pred": 84.33764873552718, "activation_energy_ref": 62.740440475492505, "activation_energy_abs_error": 21.597208260034677, "enthalpy_of_reaction_pred": 56.041185281268554, "enthalpy_of_reaction_ref": 46.7992636730487, "enthalpy_of_reaction_abs_error": 9.241921608219855 }, "000374": { "activation_energy_pred": 83.86472734075505, "activation_energy_ref": 60.16361263595172, "activation_energy_abs_error": 23.70111470480333, "enthalpy_of_reaction_pred": 12.543676994828274, "enthalpy_of_reaction_ref": 12.627140756841982, "enthalpy_of_reaction_abs_error": 0.08346376201370731 }, "004512": { "activation_energy_pred": 86.67973564303247, "activation_energy_ref": 57.94141234998824, "activation_energy_abs_error": 28.738323293044232, "enthalpy_of_reaction_pred": 63.16878630258725, "enthalpy_of_reaction_ref": 24.17950892818044, "enthalpy_of_reaction_abs_error": 38.98927737440681 }, "001060": { "activation_energy_pred": 50.94039023757796, "activation_energy_ref": 45.49942697910592, "activation_energy_abs_error": 5.440963258472038, "enthalpy_of_reaction_pred": 6.069157899648417, "enthalpy_of_reaction_ref": 5.179626600991469, "enthalpy_of_reaction_abs_error": 0.8895312986569479 }, "003737": { "activation_energy_pred": 89.53978407810791, "activation_energy_ref": 68.03500120557146, "activation_energy_abs_error": 21.504782872536452, "enthalpy_of_reaction_pred": 74.14731868138188, "enthalpy_of_reaction_ref": 51.322249763441505, "enthalpy_of_reaction_abs_error": 22.82506891794037 }, "010320": { "activation_energy_pred": 137.34988508361857, "activation_energy_ref": 109.65523510184721, "activation_energy_abs_error": 27.694649981771363, "enthalpy_of_reaction_pred": 40.91896068159258, "enthalpy_of_reaction_ref": 41.70856419741176, "enthalpy_of_reaction_abs_error": 0.7896035158191808 }, "007397": { "activation_energy_pred": 99.65129389980575, "activation_energy_ref": 77.23933757012128, "activation_energy_abs_error": 22.41195632968447, "enthalpy_of_reaction_pred": 17.971013001573738, "enthalpy_of_reaction_ref": 17.310547944158316, "enthalpy_of_reaction_abs_error": 0.660465057415422 }, "006245": { "activation_energy_pred": 97.6582680218271, "activation_energy_ref": 96.74638037756085, "activation_energy_abs_error": 0.911887644266244, "enthalpy_of_reaction_pred": 74.66528020901023, "enthalpy_of_reaction_ref": 92.43444623507094, "enthalpy_of_reaction_abs_error": 17.769166026060702 }, "007999": { "activation_energy_pred": 140.8967955444532, "activation_energy_ref": 110.7816235399223, "activation_energy_abs_error": 30.115172004530905, "enthalpy_of_reaction_pred": 47.25835937826196, "enthalpy_of_reaction_ref": 46.93933106167242, "enthalpy_of_reaction_abs_error": 0.319028316589538 }, "003505": { "activation_energy_pred": 111.09148764016572, "activation_energy_ref": 78.70755255731638, "activation_energy_abs_error": 32.38393508284935, "enthalpy_of_reaction_pred": 36.89912882595672, "enthalpy_of_reaction_ref": 33.45368540039635, "enthalpy_of_reaction_abs_error": 3.44544342556037 }, "010112": { "activation_energy_pred": 89.83254494154244, "activation_energy_ref": 85.10648028529249, "activation_energy_abs_error": 4.726064656249946, "enthalpy_of_reaction_pred": -7.7243827813945245, "enthalpy_of_reaction_ref": -6.017595693934709, "enthalpy_of_reaction_abs_error": 1.7067870874598157 }, "009803": { "activation_energy_pred": 88.53764112250064, "activation_energy_ref": 68.20155915664509, "activation_energy_abs_error": 20.336081965855556, "enthalpy_of_reaction_pred": 69.24920423544245, "enthalpy_of_reaction_ref": 50.98923689837102, "enthalpy_of_reaction_abs_error": 18.25996733707143 }, "006077": { "activation_energy_pred": 93.22181493745302, "activation_energy_ref": 56.591298218321754, "activation_energy_abs_error": 36.630516719131265, "enthalpy_of_reaction_pred": 23.083068078471115, "enthalpy_of_reaction_ref": 20.95802707533585, "enthalpy_of_reaction_abs_error": 2.125041003135266 }, "004720": { "activation_energy_pred": 139.80457232316257, "activation_energy_ref": 107.79078730384936, "activation_energy_abs_error": 32.01378501931322, "enthalpy_of_reaction_pred": 111.85716989837238, "enthalpy_of_reaction_ref": 73.05149586888729, "enthalpy_of_reaction_abs_error": 38.80567402948509 }, "001252": { "activation_energy_pred": 109.77406375473947, "activation_energy_ref": 81.55545331008034, "activation_energy_abs_error": 28.218610444659134, "enthalpy_of_reaction_pred": 36.426207431184594, "enthalpy_of_reaction_ref": 39.238401481095934, "enthalpy_of_reaction_abs_error": 2.8121940499113407 }, "000380": { "activation_energy_pred": 104.80838910955936, "activation_energy_ref": 83.12428460590309, "activation_energy_abs_error": 21.684104503656272, "enthalpy_of_reaction_pred": 81.52264043330797, "enthalpy_of_reaction_ref": 34.1982096763968, "enthalpy_of_reaction_abs_error": 47.32443075691117 }, "003161": { "activation_energy_pred": 99.14459240538417, "activation_energy_ref": 80.1607717628649, "activation_energy_abs_error": 18.983820642519277, "enthalpy_of_reaction_pred": 72.61595416493947, "enthalpy_of_reaction_ref": 63.43572603008943, "enthalpy_of_reaction_abs_error": 9.18022813485004 }, "008589": { "activation_energy_pred": 95.72154230988235, "activation_energy_ref": 84.26156892988365, "activation_energy_abs_error": 11.4599733799987, "enthalpy_of_reaction_pred": 77.11996744858334, "enthalpy_of_reaction_ref": 80.05741493220557, "enthalpy_of_reaction_abs_error": 2.937447483622236 }, "006413": { "activation_energy_pred": 129.7831427671481, "activation_energy_ref": 132.89559907832881, "activation_energy_abs_error": 3.112456311180722, "enthalpy_of_reaction_pred": 93.84111676394241, "enthalpy_of_reaction_ref": 100.58083046771935, "enthalpy_of_reaction_abs_error": 6.739713703776943 }, "010576": { "activation_energy_pred": 104.31294764834456, "activation_energy_ref": 80.69224534780369, "activation_energy_abs_error": 23.62070230054087, "enthalpy_of_reaction_pred": -6.305618597049033, "enthalpy_of_reaction_ref": -4.618653169280151, "enthalpy_of_reaction_abs_error": 1.6869654277688824 }, "004344": { "activation_energy_pred": 121.99119978649833, "activation_energy_ref": 89.53878285140672, "activation_energy_abs_error": 32.452416935091605, "enthalpy_of_reaction_pred": 111.87968996480049, "enthalpy_of_reaction_ref": 89.0705143402156, "enthalpy_of_reaction_abs_error": 22.809175624584896 }, "005296": { "activation_energy_pred": 86.45453497883864, "activation_energy_ref": 57.25764874738525, "activation_energy_abs_error": 29.19688623145339, "enthalpy_of_reaction_pred": 41.68464293977013, "enthalpy_of_reaction_ref": 6.884354920417536, "enthalpy_of_reaction_abs_error": 34.80028801935259 }, "001636": { "activation_energy_pred": 157.21258366430993, "activation_energy_ref": 104.67686860304093, "activation_energy_abs_error": 52.535715061269, "enthalpy_of_reaction_pred": 86.972496506467, "enthalpy_of_reaction_ref": 79.7090033616696, "enthalpy_of_reaction_abs_error": 7.263493144797394 }, "004176": { "activation_energy_pred": 92.64755324381986, "activation_energy_ref": 77.01169019346708, "activation_energy_abs_error": 15.635863050352782, "enthalpy_of_reaction_pred": -4.301332685834495, "enthalpy_of_reaction_ref": -4.063510429899907, "enthalpy_of_reaction_abs_error": 0.2378222559345886 }, "001404": { "activation_energy_pred": 150.09624267622712, "activation_energy_ref": 104.94160178824677, "activation_energy_abs_error": 45.15464088798035, "enthalpy_of_reaction_pred": 63.34894683395396, "enthalpy_of_reaction_ref": 25.901347171282396, "enthalpy_of_reaction_abs_error": 37.447599662671564 }, "005898": { "activation_energy_pred": 140.24371361831436, "activation_energy_ref": 116.26684423157712, "activation_energy_abs_error": 23.976869386737235, "enthalpy_of_reaction_pred": 108.82822096516611, "enthalpy_of_reaction_ref": 78.75496823817957, "enthalpy_of_reaction_abs_error": 30.07325272698654 }, "002281": { "activation_energy_pred": 85.93657345121028, "activation_energy_ref": 80.14010957090068, "activation_energy_abs_error": 5.796463880309602, "enthalpy_of_reaction_pred": 25.60531551731401, "enthalpy_of_reaction_ref": 28.238164756738115, "enthalpy_of_reaction_abs_error": 2.632849239424104 }, "009669": { "activation_energy_pred": 43.9141295151785, "activation_energy_ref": 50.431596106587676, "activation_energy_abs_error": 6.517466591409175, "enthalpy_of_reaction_pred": 5.765137003007112, "enthalpy_of_reaction_ref": 10.368830627790885, "enthalpy_of_reaction_abs_error": 4.603693624783773 }, "003353": { "activation_energy_pred": 91.11618872737745, "activation_energy_ref": 66.00888124507037, "activation_energy_abs_error": 25.10730748230708, "enthalpy_of_reaction_pred": 78.3698311347689, "enthalpy_of_reaction_ref": 42.42878678929992, "enthalpy_of_reaction_abs_error": 35.94104434546898 }, "006621": { "activation_energy_pred": 101.52045941250981, "activation_energy_ref": 88.58808256417979, "activation_energy_abs_error": 12.932376848330023, "enthalpy_of_reaction_pred": 11.823034869477851, "enthalpy_of_reaction_ref": 10.206267150875647, "enthalpy_of_reaction_abs_error": 1.6167677186022047 }, "011696": { "activation_energy_pred": 88.12101989379153, "activation_energy_ref": 99.12291347541031, "activation_energy_abs_error": 11.001893581618788, "enthalpy_of_reaction_pred": 27.13668003375642, "enthalpy_of_reaction_ref": 35.770826109248446, "enthalpy_of_reaction_abs_error": 8.634146075492026 }, "010744": { "activation_energy_pred": 90.75586766470224, "activation_energy_ref": 68.48447932279669, "activation_energy_abs_error": 22.27138834190555, "enthalpy_of_reaction_pred": 59.137694413773715, "enthalpy_of_reaction_ref": 56.703675183613086, "enthalpy_of_reaction_abs_error": 2.4340192301606294 }, "009235": { "activation_energy_pred": 116.67646411183523, "activation_energy_ref": 92.09449173486792, "activation_energy_abs_error": 24.581972376967315, "enthalpy_of_reaction_pred": 105.30383057071595, "enthalpy_of_reaction_ref": 91.61749086488271, "enthalpy_of_reaction_abs_error": 13.686339705833234 }, "010318": { "activation_energy_pred": 78.77519233030034, "activation_energy_ref": 82.72295484965434, "activation_energy_abs_error": 3.9477625193540007, "enthalpy_of_reaction_pred": -5.607496538083069, "enthalpy_of_reaction_ref": -3.10903749303543, "enthalpy_of_reaction_abs_error": 2.498459045047639 }, "001864": { "activation_energy_pred": 93.41323550202651, "activation_energy_ref": 83.3526147128432, "activation_energy_abs_error": 10.060620789183304, "enthalpy_of_reaction_pred": 34.027820357645396, "enthalpy_of_reaction_ref": 36.575868965446716, "enthalpy_of_reaction_abs_error": 2.54804860780132 }, "001058": { "activation_energy_pred": 95.37248128038482, "activation_energy_ref": 85.06211254332447, "activation_energy_abs_error": 10.310368737060344, "enthalpy_of_reaction_pred": 51.706072495813714, "enthalpy_of_reaction_ref": 48.302517909469316, "enthalpy_of_reaction_abs_error": 3.4035545863443986 }, "004718": { "activation_energy_pred": 52.0213534256618, "activation_energy_ref": 67.23483133674017, "activation_energy_abs_error": 15.213477911078371, "enthalpy_of_reaction_pred": 51.570952097303234, "enthalpy_of_reaction_ref": 45.73543811548734, "enthalpy_of_reaction_abs_error": 5.835513981815893 }, "010916": { "activation_energy_pred": 109.31240239314502, "activation_energy_ref": 87.36346523990505, "activation_energy_abs_error": 21.948937153239967, "enthalpy_of_reaction_pred": 8.557625238841865, "enthalpy_of_reaction_ref": 11.961493289360078, "enthalpy_of_reaction_abs_error": 3.403868050518213 }, "006873": { "activation_energy_pred": 87.78321889750077, "activation_energy_ref": 70.33129109314177, "activation_energy_abs_error": 17.451927804359002, "enthalpy_of_reaction_pred": 28.690564616583288, "enthalpy_of_reaction_ref": 23.241869622754166, "enthalpy_of_reaction_abs_error": 5.448694993829122 }, "009007": { "activation_energy_pred": 106.36227369238622, "activation_energy_ref": 57.523771803302225, "activation_energy_abs_error": 48.838501889084, "enthalpy_of_reaction_pred": 27.339360631478485, "enthalpy_of_reaction_ref": -11.16229411488166, "enthalpy_of_reaction_abs_error": 38.501654746360146 }, "009463": { "activation_energy_pred": 99.9890948960674, "activation_energy_ref": 83.3046949536074, "activation_energy_abs_error": 16.684399942460004, "enthalpy_of_reaction_pred": 34.43318155317684, "enthalpy_of_reaction_ref": 37.55144805717282, "enthalpy_of_reaction_abs_error": 3.118266503995983 }, "003159": { "activation_energy_pred": 95.80036254232982, "activation_energy_ref": 85.015286344802, "activation_energy_abs_error": 10.785076197527815, "enthalpy_of_reaction_pred": 32.72165650539682, "enthalpy_of_reaction_ref": 30.760187615116592, "enthalpy_of_reaction_abs_error": 1.96146889028023 }, "003965": { "activation_energy_pred": 114.4244574700424, "activation_energy_ref": 98.72448889963562, "activation_energy_abs_error": 15.699968570406782, "enthalpy_of_reaction_pred": 65.96127453845111, "enthalpy_of_reaction_ref": 69.27795981537201, "enthalpy_of_reaction_abs_error": 3.316685276920907 }, "009651": { "activation_energy_pred": 50.557549108489184, "activation_energy_ref": 53.231852514029015, "activation_energy_abs_error": 2.674303405539831, "enthalpy_of_reaction_pred": -10.449310817959486, "enthalpy_of_reaction_ref": -5.851529961248161, "enthalpy_of_reaction_abs_error": 4.597780856711324 }, "008783": { "activation_energy_pred": 122.5316813805548, "activation_energy_ref": 114.3678575604572, "activation_energy_abs_error": 8.163823820097605, "enthalpy_of_reaction_pred": 33.23961803302518, "enthalpy_of_reaction_ref": 30.97455927633564, "enthalpy_of_reaction_abs_error": 2.265058756689541 }, "006619": { "activation_energy_pred": 63.596667564532254, "activation_energy_ref": 47.98788184692967, "activation_energy_abs_error": 15.608785717602586, "enthalpy_of_reaction_pred": 12.498636862001149, "enthalpy_of_reaction_ref": 11.83593649204704, "enthalpy_of_reaction_abs_error": 0.6627003699541092 }, "004972": { "activation_energy_pred": 141.22333650750807, "activation_energy_ref": 126.06284752313513, "activation_energy_abs_error": 15.160488984372932, "enthalpy_of_reaction_pred": 77.35642814598395, "enthalpy_of_reaction_ref": 53.401818029698916, "enthalpy_of_reaction_abs_error": 23.95461011628504 }, "004388": { "activation_energy_pred": 111.44054866966326, "activation_energy_ref": 92.64024417186738, "activation_energy_abs_error": 18.800304497795878, "enthalpy_of_reaction_pred": 17.317931075493107, "enthalpy_of_reaction_ref": 16.23725923031452, "enthalpy_of_reaction_abs_error": 1.0806718451785855 }, "000728": { "activation_energy_pred": 99.1896325382404, "activation_energy_ref": 81.92507419799222, "activation_energy_abs_error": 17.264558340248186, "enthalpy_of_reaction_pred": 19.18709658816806, "enthalpy_of_reaction_ref": 21.829667133104522, "enthalpy_of_reaction_abs_error": 2.6425705449364614 }, "009497": { "activation_energy_pred": 64.81275115112658, "activation_energy_ref": 51.110374585870886, "activation_energy_abs_error": 13.70237656525569, "enthalpy_of_reaction_pred": 25.425154985976405, "enthalpy_of_reaction_ref": 24.830856271117227, "enthalpy_of_reaction_abs_error": 0.5942987148591783 }, "008545": { "activation_energy_pred": 36.21226680019754, "activation_energy_ref": 59.19325191283133, "activation_energy_abs_error": 22.98098511263379, "enthalpy_of_reaction_pred": 1.508844450028846, "enthalpy_of_reaction_ref": -0.8254316422971897, "enthalpy_of_reaction_abs_error": 2.3342760923260357 }, "011468": { "activation_energy_pred": 103.32206472594407, "activation_energy_ref": 81.19161517269094, "activation_energy_abs_error": 22.13044955325313, "enthalpy_of_reaction_pred": 75.03686130489223, "enthalpy_of_reaction_ref": 57.49637543092831, "enthalpy_of_reaction_abs_error": 17.540485873963917 }, "002843": { "activation_energy_pred": 105.25879043791792, "activation_energy_ref": 72.21726466150722, "activation_energy_abs_error": 33.04152577641071, "enthalpy_of_reaction_pred": 70.48780788845033, "enthalpy_of_reaction_ref": 56.41017476885463, "enthalpy_of_reaction_abs_error": 14.077633119595703 }, "003991": { "activation_energy_pred": 117.96010789769934, "activation_energy_ref": 99.43639661482302, "activation_energy_abs_error": 18.52371128287632, "enthalpy_of_reaction_pred": 76.87224671797594, "enthalpy_of_reaction_ref": 63.75647792531527, "enthalpy_of_reaction_abs_error": 13.115768792660674 }, "008777": { "activation_energy_pred": 121.22551752830623, "activation_energy_ref": 129.14831940075965, "activation_energy_abs_error": 7.9228018724534195, "enthalpy_of_reaction_pred": 69.36180456756847, "enthalpy_of_reaction_ref": 69.57090526074171, "enthalpy_of_reaction_abs_error": 0.20910069317324087 }, "010788": { "activation_energy_pred": 131.17938688508002, "activation_energy_ref": 106.57159141023294, "activation_energy_abs_error": 24.60779547484708, "enthalpy_of_reaction_pred": 84.11244807136245, "enthalpy_of_reaction_ref": 65.42084125996917, "enthalpy_of_reaction_abs_error": 18.691606811393285 }, "005068": { "activation_energy_pred": 132.21530994030763, "activation_energy_ref": 105.970251864288, "activation_energy_abs_error": 26.24505807601963, "enthalpy_of_reaction_pred": 33.6562392617634, "enthalpy_of_reaction_ref": 31.821661141788354, "enthalpy_of_reaction_abs_error": 1.834578119975049 }, "004986": { "activation_energy_pred": 105.58533140094369, "activation_energy_ref": 88.93408343163901, "activation_energy_abs_error": 16.651247969304677, "enthalpy_of_reaction_pred": 70.42024768918054, "enthalpy_of_reaction_ref": 58.80043319272227, "enthalpy_of_reaction_abs_error": 11.619814496458275 }, "005854": { "activation_energy_pred": 130.52630495894118, "activation_energy_ref": 97.16970829339698, "activation_energy_abs_error": 33.3565966655442, "enthalpy_of_reaction_pred": 18.646614994155243, "enthalpy_of_reaction_ref": 21.080160181067185, "enthalpy_of_reaction_abs_error": 2.4335451869119424 }, "008313": { "activation_energy_pred": 95.73280234306003, "activation_energy_ref": 66.13043967771227, "activation_energy_abs_error": 29.602362665347755, "enthalpy_of_reaction_pred": 76.95106695042341, "enthalpy_of_reaction_ref": 57.626956884691026, "enthalpy_of_reaction_abs_error": 19.324110065732384 }, "002629": { "activation_energy_pred": 68.0556407153199, "activation_energy_ref": 64.18267337110592, "activation_energy_abs_error": 3.8729673442139756, "enthalpy_of_reaction_pred": 25.60531551731401, "enthalpy_of_reaction_ref": 26.570394924259745, "enthalpy_of_reaction_abs_error": 0.9650794069457334 }, "006289": { "activation_energy_pred": 88.61646135497722, "activation_energy_ref": 70.49157903253217, "activation_energy_abs_error": 18.124882322445046, "enthalpy_of_reaction_pred": 11.913115135132102, "enthalpy_of_reaction_ref": 14.76681564329192, "enthalpy_of_reaction_abs_error": 2.853700508159818 }, "001890": { "activation_energy_pred": 127.37349566043122, "activation_energy_ref": 127.36575298930984, "activation_energy_abs_error": 0.007742671121377498, "enthalpy_of_reaction_pred": 26.06697687887936, "enthalpy_of_reaction_ref": 25.855667997326236, "enthalpy_of_reaction_abs_error": 0.21130888155312277 }, "000942": { "activation_energy_pred": 64.1821892914013, "activation_energy_ref": 49.74975651074783, "activation_energy_abs_error": 14.432432780653471, "enthalpy_of_reaction_pred": -22.249825621023774, "enthalpy_of_reaction_ref": -20.021539124136325, "enthalpy_of_reaction_abs_error": 2.228286496887449 }, "008121": { "activation_energy_pred": 80.48671737805125, "activation_energy_ref": 81.91096144774929, "activation_energy_abs_error": 1.4242440696980339, "enthalpy_of_reaction_pred": 41.707163006212795, "enthalpy_of_reaction_ref": 41.99456650170032, "enthalpy_of_reaction_abs_error": 0.2874034954875242 }, "007955": { "activation_energy_pred": 119.44643228125642, "activation_energy_ref": 109.12398829881568, "activation_energy_abs_error": 10.322443982440745, "enthalpy_of_reaction_pred": 53.73287847341271, "enthalpy_of_reaction_ref": 43.73026385574485, "enthalpy_of_reaction_abs_error": 10.00261461766786 }, "006887": { "activation_energy_pred": 102.73654299907503, "activation_energy_ref": 122.4421609119745, "activation_energy_abs_error": 19.70561791289947, "enthalpy_of_reaction_pred": 87.17517710421816, "enthalpy_of_reaction_ref": 68.67928235273575, "enthalpy_of_reaction_abs_error": 18.49589475148241 }, "011830": { "activation_energy_pred": 116.51882364691119, "activation_energy_ref": 79.82262072485173, "activation_energy_abs_error": 36.696202922059456, "enthalpy_of_reaction_pred": 74.87922083996818, "enthalpy_of_reaction_ref": 39.51650908894953, "enthalpy_of_reaction_abs_error": 35.36271175101865 }, "007169": { "activation_energy_pred": 124.5584873581538, "activation_energy_ref": 102.56037391570862, "activation_energy_abs_error": 21.998113442445174, "enthalpy_of_reaction_pred": 14.908283968718024, "enthalpy_of_reaction_ref": 13.683294634858612, "enthalpy_of_reaction_abs_error": 1.224989333859412 }, "004171": { "activation_energy_pred": 125.21156928429264, "activation_energy_ref": 122.23228397543426, "activation_energy_abs_error": 2.9792853088583797, "enthalpy_of_reaction_pred": 84.04488787212176, "enthalpy_of_reaction_ref": 94.12123851451906, "enthalpy_of_reaction_abs_error": 10.076350642397301 }, "001403": { "activation_energy_pred": 89.53978407810791, "activation_energy_ref": 71.82720698302728, "activation_energy_abs_error": 17.712577095080633, "enthalpy_of_reaction_pred": 24.028910868044477, "enthalpy_of_reaction_ref": 21.614054760168074, "enthalpy_of_reaction_abs_error": 2.4148561078764033 }, "002286": { "activation_energy_pred": 141.56113750376971, "activation_energy_ref": 145.59644063192536, "activation_energy_abs_error": 4.035303128155647, "enthalpy_of_reaction_pred": 111.87968996478594, "enthalpy_of_reaction_ref": 116.50372848458937, "enthalpy_of_reaction_abs_error": 4.624038519803435 }, "003354": { "activation_energy_pred": 93.93119702965487, "activation_energy_ref": 71.15128844080027, "activation_energy_abs_error": 22.779908588854596, "enthalpy_of_reaction_pred": -8.490065039601177, "enthalpy_of_reaction_ref": -7.600643906625919, "enthalpy_of_reaction_abs_error": 0.8894211329752579 }, "011691": { "activation_energy_pred": 107.60087734539411, "activation_energy_ref": 90.71347571205115, "activation_energy_abs_error": 16.88740163334296, "enthalpy_of_reaction_pred": 72.49209379966487, "enthalpy_of_reaction_ref": 57.88879587082192, "enthalpy_of_reaction_abs_error": 14.603297928842949 }, "006626": { "activation_energy_pred": 85.21593132585986, "activation_energy_ref": 62.83585924885119, "activation_energy_abs_error": 22.380072077008663, "enthalpy_of_reaction_pred": 72.98753526085056, "enthalpy_of_reaction_ref": 45.41807684212108, "enthalpy_of_reaction_abs_error": 27.569458418729482 }, "010743": { "activation_energy_pred": 96.13816353859147, "activation_energy_ref": 88.70789256718126, "activation_energy_abs_error": 7.430270971410209, "enthalpy_of_reaction_pred": 22.002104890416376, "enthalpy_of_reaction_ref": 0.877000808250159, "enthalpy_of_reaction_abs_error": 21.125104082166217 }, "003166": { "activation_energy_pred": 113.17459378382773, "activation_energy_ref": 102.8647504497203, "activation_energy_abs_error": 10.309843334107427, "enthalpy_of_reaction_pred": 31.663213383755647, "enthalpy_of_reaction_ref": 28.854282840533415, "enthalpy_of_reaction_abs_error": 2.808930543222232 }, "006414": { "activation_energy_pred": 98.27756984831649, "activation_energy_ref": 57.491603472590214, "activation_energy_abs_error": 40.785966375726275, "enthalpy_of_reaction_pred": 67.06475779291941, "enthalpy_of_reaction_ref": 24.737055907346075, "enthalpy_of_reaction_abs_error": 42.32770188557333 }, "002888": { "activation_energy_pred": 84.34890876876307, "activation_energy_ref": 64.52388929075096, "activation_energy_abs_error": 19.82501947801211, "enthalpy_of_reaction_pred": 60.18487750220811, "enthalpy_of_reaction_ref": 39.607958488573786, "enthalpy_of_reaction_abs_error": 20.576919013634324 }, "010571": { "activation_energy_pred": 92.10707164977794, "activation_energy_ref": 67.59143786691129, "activation_energy_abs_error": 24.515633782866644, "enthalpy_of_reaction_pred": 53.732878473441815, "enthalpy_of_reaction_ref": 48.499492310395, "enthalpy_of_reaction_abs_error": 5.233386163046816 }, "004343": { "activation_energy_pred": 124.45714705926366, "activation_energy_ref": 85.20748401829042, "activation_energy_abs_error": 39.249663040973246, "enthalpy_of_reaction_pred": 83.68456680941745, "enthalpy_of_reaction_ref": 70.61195310376934, "enthalpy_of_reaction_abs_error": 13.07261370564811 }, "005291": { "activation_energy_pred": 102.51134233488119, "activation_energy_ref": 88.09385756377014, "activation_energy_abs_error": 14.417484771111049, "enthalpy_of_reaction_pred": 56.88568777195178, "enthalpy_of_reaction_ref": 52.9227211526304, "enthalpy_of_reaction_abs_error": 3.962966619321378 }, "001631": { "activation_energy_pred": 125.61693047982408, "activation_energy_ref": 100.57629257036024, "activation_energy_abs_error": 25.04063790946384, "enthalpy_of_reaction_pred": 93.84111676397151, "enthalpy_of_reaction_ref": 48.99657461233437, "enthalpy_of_reaction_abs_error": 44.84454215163714 }, "010929": { "activation_energy_pred": 102.17354133861954, "activation_energy_ref": 72.0029434520693, "activation_energy_abs_error": 30.17059788655024, "enthalpy_of_reaction_pred": 0.33780099626164883, "enthalpy_of_reaction_ref": 1.230122088221833, "enthalpy_of_reaction_abs_error": 0.8923210919601843 }, "003502": { "activation_energy_pred": 57.62884996374487, "activation_energy_ref": 39.68883774243295, "activation_energy_abs_error": 17.940012221311918, "enthalpy_of_reaction_pred": -2.0493260440416634, "enthalpy_of_reaction_ref": -0.3407888367364649, "enthalpy_of_reaction_abs_error": 1.7085372073051985 }, "009038": { "activation_energy_pred": 135.48071957091452, "activation_energy_ref": 134.73989378276747, "activation_energy_abs_error": 0.740825788147049, "enthalpy_of_reaction_pred": 92.24219204828842, "enthalpy_of_reaction_ref": 83.29655527757131, "enthalpy_of_reaction_abs_error": 8.945636770717101 }, "010115": { "activation_energy_pred": 108.56924020135193, "activation_energy_ref": 101.38777919564745, "activation_energy_abs_error": 7.181461005704477, "enthalpy_of_reaction_pred": 17.49809160680161, "enthalpy_of_reaction_ref": 16.839291170152137, "enthalpy_of_reaction_abs_error": 0.6588004366494715 }, "006070": { "activation_energy_pred": 74.21487888065167, "activation_energy_ref": 70.77190695711761, "activation_energy_abs_error": 3.44297192353406, "enthalpy_of_reaction_pred": 23.736150004609954, "enthalpy_of_reaction_ref": 26.525160654447973, "enthalpy_of_reaction_abs_error": 2.789010649838019 }, "009804": { "activation_energy_pred": 74.72158037504414, "activation_energy_ref": 50.78946694286424, "activation_energy_abs_error": 23.932113432179904, "enthalpy_of_reaction_pred": 30.627290328528034, "enthalpy_of_reaction_ref": 30.47515299313818, "enthalpy_of_reaction_abs_error": 0.15213733538985252 }, "004727": { "activation_energy_pred": 99.88775459720637, "activation_energy_ref": 99.77623483751086, "activation_energy_abs_error": 0.11151975969551131, "enthalpy_of_reaction_pred": 86.2293343146739, "enthalpy_of_reaction_ref": 74.54323204382672, "enthalpy_of_reaction_abs_error": 11.686102270847186 }, "001255": { "activation_energy_pred": 42.02244393606088, "activation_energy_ref": 80.70052100520115, "activation_energy_abs_error": 38.67807706914027, "enthalpy_of_reaction_pred": -1.531364516413305, "enthalpy_of_reaction_ref": -6.311259825859452, "enthalpy_of_reaction_abs_error": 4.779895309446147 }, "000387": { "activation_energy_pred": 71.05080954890582, "activation_energy_ref": 69.2950979770103, "activation_energy_abs_error": 1.7557115718955174, "enthalpy_of_reaction_pred": 6.575859394069994, "enthalpy_of_reaction_ref": 8.034812613012036, "enthalpy_of_reaction_abs_error": 1.4589532189420424 }, "000989": { "activation_energy_pred": 107.01535561849596, "activation_energy_ref": 82.3780732707528, "activation_energy_abs_error": 24.637282347743167, "enthalpy_of_reaction_pred": 63.686747830186505, "enthalpy_of_reaction_ref": 45.12187054386595, "enthalpy_of_reaction_abs_error": 18.564877286320552 }, "004515": { "activation_energy_pred": 90.01270547290915, "activation_energy_ref": 87.04350268881535, "activation_energy_abs_error": 2.9692027840937953, "enthalpy_of_reaction_pred": 74.42881951160962, "enthalpy_of_reaction_ref": 48.39484594782698, "enthalpy_of_reaction_abs_error": 26.033973563782638 }, "001067": { "activation_energy_pred": 80.85829847393325, "activation_energy_ref": 79.23334347936907, "activation_energy_abs_error": 1.6249549945641775, "enthalpy_of_reaction_pred": 47.922701337578474, "enthalpy_of_reaction_ref": 49.41957013643696, "enthalpy_of_reaction_abs_error": 1.4968687988584861 }, "003730": { "activation_energy_pred": 86.93871640681755, "activation_energy_ref": 83.96645707081188, "activation_energy_abs_error": 2.9722593360056635, "enthalpy_of_reaction_pred": 52.404194554750575, "enthalpy_of_reaction_ref": 49.82165290406556, "enthalpy_of_reaction_abs_error": 2.582541650685016 }, "007390": { "activation_energy_pred": 85.68885272063198, "activation_energy_ref": 86.18440252894652, "activation_energy_abs_error": 0.49554980831453577, "enthalpy_of_reaction_pred": 0.8557625238609035, "enthalpy_of_reaction_ref": 1.380839818273671, "enthalpy_of_reaction_abs_error": 0.5250772944127675 }, "010327": { "activation_energy_pred": 117.53222663572524, "activation_energy_ref": 118.91711464780383, "activation_energy_abs_error": 1.3848880120785907, "enthalpy_of_reaction_pred": 26.010676712845452, "enthalpy_of_reaction_ref": 24.82007038765005, "enthalpy_of_reaction_abs_error": 1.1906063251954038 }, "006242": { "activation_energy_pred": 115.49416062491946, "activation_energy_ref": 102.35873460947187, "activation_energy_abs_error": 13.135426015447592, "enthalpy_of_reaction_pred": 32.21495501100435, "enthalpy_of_reaction_ref": 36.774182597058825, "enthalpy_of_reaction_abs_error": 4.559227586054476 }, "002424": { "activation_energy_pred": 81.02719897209317, "activation_energy_ref": 54.716109717584914, "activation_energy_abs_error": 26.31108925450826, "enthalpy_of_reaction_pred": 62.08782311453251, "enthalpy_of_reaction_ref": 41.6995635155763, "enthalpy_of_reaction_abs_error": 20.38825959895621 }, "008922": { "activation_energy_pred": 99.49365343488171, "activation_energy_ref": 78.80105290879146, "activation_energy_abs_error": 20.692600526090246, "enthalpy_of_reaction_pred": 4.95441461194423, "enthalpy_of_reaction_ref": 7.378609790321207, "enthalpy_of_reaction_abs_error": 2.4241951783769764 }, "007156": { "activation_energy_pred": 59.475495410035364, "activation_energy_ref": 48.86195846111514, "activation_energy_abs_error": 10.613536948920228, "enthalpy_of_reaction_pred": 27.249280365824234, "enthalpy_of_reaction_ref": 29.454486280563287, "enthalpy_of_reaction_abs_error": 2.2052059147390537 }, "006084": { "activation_energy_pred": 90.30546633631457, "activation_energy_ref": 64.61429325959762, "activation_energy_abs_error": 25.69117307671695, "enthalpy_of_reaction_pred": 113.5011347468826, "enthalpy_of_reaction_ref": 53.26731144156656, "enthalpy_of_reaction_abs_error": 60.23382330531604 }, "011033": { "activation_energy_pred": 88.27866035871557, "activation_energy_ref": 57.85206629932509, "activation_energy_abs_error": 30.42659405939048, "enthalpy_of_reaction_pred": 70.73552861905773, "enthalpy_of_reaction_ref": 33.77797619785997, "enthalpy_of_reaction_abs_error": 36.95755242119776 }, "005601": { "activation_energy_pred": 102.03842094013817, "activation_energy_ref": 78.63240666897036, "activation_energy_abs_error": 23.406014271167805, "enthalpy_of_reaction_pred": 29.433726808376377, "enthalpy_of_reaction_ref": 31.463021857460262, "enthalpy_of_reaction_abs_error": 2.029295049083885 }, "000373": { "activation_energy_pred": 137.60886584740365, "activation_energy_ref": 97.59594038577052, "activation_energy_abs_error": 40.01292546163313, "enthalpy_of_reaction_pred": 82.35588289075531, "enthalpy_of_reaction_ref": 80.06120929360623, "enthalpy_of_reaction_abs_error": 2.2946735971490853 }, "005433": { "activation_energy_pred": 86.34193464674172, "activation_energy_ref": 85.3325052990549, "activation_energy_abs_error": 1.0094293476868188, "enthalpy_of_reaction_pred": 24.006390801616362, "enthalpy_of_reaction_ref": 24.82021885640279, "enthalpy_of_reaction_abs_error": 0.813828054786427 }, "001093": { "activation_energy_pred": 130.79654575596214, "activation_energy_ref": 120.14390873961383, "activation_energy_abs_error": 10.652637016348308, "enthalpy_of_reaction_pred": 147.38257467283984, "enthalpy_of_reaction_ref": 89.62909005829715, "enthalpy_of_reaction_abs_error": 57.753484614542685 }, "000141": { "activation_energy_pred": 130.4587447596714, "activation_energy_ref": 84.47424619001686, "activation_energy_abs_error": 45.984498569654534, "enthalpy_of_reaction_pred": 94.24647795947385, "enthalpy_of_reaction_ref": 57.545280944759725, "enthalpy_of_reaction_abs_error": 36.701197014714126 }, "002616": { "activation_energy_pred": 100.79981728713028, "activation_energy_ref": 81.21578269518795, "activation_energy_abs_error": 19.584034591942327, "enthalpy_of_reaction_pred": 72.7172944638587, "enthalpy_of_reaction_ref": 39.45640378649114, "enthalpy_of_reaction_abs_error": 33.26089067736757 }, "007364": { "activation_energy_pred": 101.61053967819316, "activation_energy_ref": 109.8775632691395, "activation_energy_abs_error": 8.267023590946337, "enthalpy_of_reaction_pred": -21.056262100872118, "enthalpy_of_reaction_ref": -18.343329040450044, "enthalpy_of_reaction_abs_error": 2.712933060422074 }, "011201": { "activation_energy_pred": 109.92044418645673, "activation_energy_ref": 99.43814943698817, "activation_energy_abs_error": 10.482294749468565, "enthalpy_of_reaction_pred": 34.97366314721876, "enthalpy_of_reaction_ref": 37.26519744738471, "enthalpy_of_reaction_abs_error": 2.2915343001659494 }, "004185": { "activation_energy_pred": 105.99069259647513, "activation_energy_ref": 108.0635937746847, "activation_energy_abs_error": 2.0729011782095768, "enthalpy_of_reaction_pred": 78.88779266236816, "enthalpy_of_reaction_ref": 61.58764995378442, "enthalpy_of_reaction_abs_error": 17.300142708583735 }, "005057": { "activation_energy_pred": 72.965015194437, "activation_energy_ref": 67.30368418374564, "activation_energy_abs_error": 5.661331010691356, "enthalpy_of_reaction_pred": -19.53615761763649, "enthalpy_of_reaction_ref": -17.5455250077066, "enthalpy_of_reaction_abs_error": 1.9906326099298894 }, "000525": { "activation_energy_pred": 68.19076111383038, "activation_energy_ref": 70.2272595015238, "activation_energy_abs_error": 2.0364983876934275, "enthalpy_of_reaction_pred": 26.539898273651488, "enthalpy_of_reaction_ref": 26.340763425454497, "enthalpy_of_reaction_abs_error": 0.1991348481969908 }, "002272": { "activation_energy_pred": 97.44432739086915, "activation_energy_ref": 99.4427939481975, "activation_energy_abs_error": 1.9984665573283564, "enthalpy_of_reaction_pred": 45.59187446333817, "enthalpy_of_reaction_ref": 43.540955675038276, "enthalpy_of_reaction_abs_error": 2.050918788299896 }, "008748": { "activation_energy_pred": 95.23736088187434, "activation_energy_ref": 75.0177460310806, "activation_energy_abs_error": 20.219614850793732, "enthalpy_of_reaction_pred": 3.2428895641933195, "enthalpy_of_reaction_ref": 6.259764141286723, "enthalpy_of_reaction_abs_error": 3.016874577093404 }, "011665": { "activation_energy_pred": 73.28029612428509, "activation_energy_ref": 62.34655756212305, "activation_energy_abs_error": 10.933738562162034, "enthalpy_of_reaction_pred": 57.22348876821343, "enthalpy_of_reaction_ref": 48.25769277586369, "enthalpy_of_reaction_abs_error": 8.96579599234974 }, "007700": { "activation_energy_pred": 97.1065263945784, "activation_energy_ref": 79.9870026614517, "activation_energy_abs_error": 17.119523733126698, "enthalpy_of_reaction_pred": 69.45188483322272, "enthalpy_of_reaction_ref": 39.652309664321365, "enthalpy_of_reaction_abs_error": 29.799575168901356 }, "002040": { "activation_energy_pred": 133.0372923645482, "activation_energy_ref": 115.1561573977524, "activation_energy_abs_error": 17.8811349667958, "enthalpy_of_reaction_pred": 72.8411548291333, "enthalpy_of_reaction_ref": 73.43464510762715, "enthalpy_of_reaction_abs_error": 0.5934902784938458 }, "003192": { "activation_energy_pred": 126.94561439847166, "activation_energy_ref": 114.27826671832008, "activation_energy_abs_error": 12.667347680151579, "enthalpy_of_reaction_pred": 34.421921519955504, "enthalpy_of_reaction_ref": 35.76394101277401, "enthalpy_of_reaction_abs_error": 1.3420194928185083 }, "011457": { "activation_energy_pred": 112.93813308642711, "activation_energy_ref": 101.65839653706644, "activation_energy_abs_error": 11.279736549360678, "enthalpy_of_reaction_pred": 28.8031649486511, "enthalpy_of_reaction_ref": 32.64441783679649, "enthalpy_of_reaction_abs_error": 3.841252888145391 }, "010585": { "activation_energy_pred": 88.53764112250064, "activation_energy_ref": 91.45966382935876, "activation_energy_abs_error": 2.9220227068581153, "enthalpy_of_reaction_pred": -4.774254080635728, "enthalpy_of_reaction_ref": -2.5964022438565735, "enthalpy_of_reaction_abs_error": 2.177851836779155 }, "007532": { "activation_energy_pred": 99.78641429831623, "activation_energy_ref": 60.53469718966517, "activation_energy_abs_error": 39.251717108651064, "enthalpy_of_reaction_pred": 19.479857451602584, "enthalpy_of_reaction_ref": 19.876563231169712, "enthalpy_of_reaction_abs_error": 0.39670577956712805 }, "005265": { "activation_energy_pred": 167.76323478115955, "activation_energy_ref": 124.60679084531148, "activation_energy_abs_error": 43.156443935848074, "enthalpy_of_reaction_pred": 114.16547670622822, "enthalpy_of_reaction_ref": 111.67796029889723, "enthalpy_of_reaction_abs_error": 2.487516407330986 }, "000717": { "activation_energy_pred": 83.60574657694087, "activation_energy_ref": 73.42093659890816, "activation_energy_abs_error": 10.184809978032717, "enthalpy_of_reaction_pred": 9.762448792200303, "enthalpy_of_reaction_ref": 12.625107563479105, "enthalpy_of_reaction_abs_error": 2.8626587712788023 }, "008587": { "activation_energy_pred": 117.90380773163633, "activation_energy_ref": 101.97354056852055, "activation_energy_abs_error": 15.930267163115786, "enthalpy_of_reaction_pred": 69.8910261283745, "enthalpy_of_reaction_ref": 67.41347995167598, "enthalpy_of_reaction_abs_error": 2.4775461766985245 }, "009455": { "activation_energy_pred": 141.78633816796355, "activation_energy_ref": 122.8788658233243, "activation_energy_abs_error": 18.907472344639245, "enthalpy_of_reaction_pred": 122.12632018502336, "enthalpy_of_reaction_ref": 76.10210294491844, "enthalpy_of_reaction_abs_error": 46.02421724010492 }, "003953": { "activation_energy_pred": 90.41806666841148, "activation_energy_ref": 59.91366991124232, "activation_energy_abs_error": 30.50439675716916, "enthalpy_of_reaction_pred": 61.986482815642375, "enthalpy_of_reaction_ref": 50.244481887173606, "enthalpy_of_reaction_abs_error": 11.74200092846877 }, "010578": { "activation_energy_pred": 82.28832269151462, "activation_energy_ref": 81.40474913426442, "activation_energy_abs_error": 0.8835735572502017, "enthalpy_of_reaction_pred": -3.006428866821807, "enthalpy_of_reaction_ref": -3.509560272214003, "enthalpy_of_reaction_abs_error": 0.503131405392196 }, "002881": { "activation_energy_pred": 77.33390807954129, "activation_energy_ref": 71.54648535902379, "activation_energy_abs_error": 5.7874227205174975, "enthalpy_of_reaction_pred": 10.336710485891672, "enthalpy_of_reaction_ref": 11.38990873558214, "enthalpy_of_reaction_abs_error": 1.0531982496904675 }, "005298": { "activation_energy_pred": 86.36445471315528, "activation_energy_ref": 62.73789755618782, "activation_energy_abs_error": 23.626557156967465, "enthalpy_of_reaction_pred": -32.6766163725988, "enthalpy_of_reaction_ref": -32.01752466271864, "enthalpy_of_reaction_abs_error": 0.6590917098801583 }, "001638": { "activation_energy_pred": 130.1434638298233, "activation_energy_ref": 112.97251631252584, "activation_energy_abs_error": 17.170947517297463, "enthalpy_of_reaction_pred": 83.00896481689415, "enthalpy_of_reaction_ref": 81.73514020210132, "enthalpy_of_reaction_abs_error": 1.2738246147928294 }, "004178": { "activation_energy_pred": 100.93493768564076, "activation_energy_ref": 87.10918052625493, "activation_energy_abs_error": 13.82575715938583, "enthalpy_of_reaction_pred": 26.48359810761758, "enthalpy_of_reaction_ref": 25.933654871885665, "enthalpy_of_reaction_abs_error": 0.5499432357319165 }, "005896": { "activation_energy_pred": 80.97089880605927, "activation_energy_ref": 82.44404133135686, "activation_energy_abs_error": 1.4731425252975896, "enthalpy_of_reaction_pred": 37.07928935729433, "enthalpy_of_reaction_ref": 36.5533425056783, "enthalpy_of_reaction_abs_error": 0.5259468516160268 }, "004944": { "activation_energy_pred": 113.55743491294561, "activation_energy_ref": 99.35475041891914, "activation_energy_abs_error": 14.202684494026471, "enthalpy_of_reaction_pred": 18.984415990416892, "enthalpy_of_reaction_ref": 18.406836824666243, "enthalpy_of_reaction_abs_error": 0.5775791657506488 }, "009667": { "activation_energy_pred": 75.9151438951958, "activation_energy_ref": 67.96879713865928, "activation_energy_abs_error": 7.946346756536514, "enthalpy_of_reaction_pred": 70.5103279548639, "enthalpy_of_reaction_ref": 56.26551514060702, "enthalpy_of_reaction_abs_error": 14.244812814256875 }, "011698": { "activation_energy_pred": 86.44327494563186, "activation_energy_ref": 71.7139967479452, "activation_energy_abs_error": 14.729278197686654, "enthalpy_of_reaction_pred": 67.28995845711324, "enthalpy_of_reaction_ref": 54.04172825979185, "enthalpy_of_reaction_abs_error": 13.24823019732139 }, "000980": { "activation_energy_pred": 74.63150010936079, "activation_energy_ref": 63.361995301180286, "activation_energy_abs_error": 11.2695048081805, "enthalpy_of_reaction_pred": 65.64599360857392, "enthalpy_of_reaction_ref": 55.60520514298696, "enthalpy_of_reaction_abs_error": 10.040788465586957 }, "001852": { "activation_energy_pred": 70.33016742352629, "activation_energy_ref": 78.54715260749799, "activation_energy_abs_error": 8.216985183971701, "enthalpy_of_reaction_pred": -0.6080417933117133, "enthalpy_of_reaction_ref": 2.582176604657434, "enthalpy_of_reaction_abs_error": 3.190218397969147 }, "009203": { "activation_energy_pred": 93.21055490424624, "activation_energy_ref": 73.35919042190653, "activation_energy_abs_error": 19.851364482339704, "enthalpy_of_reaction_pred": -1.5538845828559715, "enthalpy_of_reaction_ref": -3.624452609103173, "enthalpy_of_reaction_abs_error": 2.0705680262472015 }, "003739": { "activation_energy_pred": 91.51028988970211, "activation_energy_ref": 75.35585860273568, "activation_energy_abs_error": 16.154431286966428, "enthalpy_of_reaction_pred": 13.050378489249852, "enthalpy_of_reaction_ref": 14.9608515430009, "enthalpy_of_reaction_abs_error": 1.9104730537510477 }, "007399": { "activation_energy_pred": 99.58373370053596, "activation_energy_ref": 87.87831007534987, "activation_energy_abs_error": 11.705423625186086, "enthalpy_of_reaction_pred": 78.93283279522439, "enthalpy_of_reaction_ref": 61.689101289230166, "enthalpy_of_reaction_abs_error": 17.24373150599422 }, "006845": { "activation_energy_pred": 165.97288950093207, "activation_energy_ref": 125.8711543045356, "activation_energy_abs_error": 40.101735196396476, "enthalpy_of_reaction_pred": 72.80737472951296, "enthalpy_of_reaction_ref": 40.41191242769128, "enthalpy_of_reaction_abs_error": 32.39546230182168 }, "009031": { "activation_energy_pred": 98.18748958266224, "activation_energy_ref": 100.98930837243097, "activation_energy_abs_error": 2.801818789768731, "enthalpy_of_reaction_pred": 21.776904226251645, "enthalpy_of_reaction_ref": 22.443498321430525, "enthalpy_of_reaction_abs_error": 0.6665940951788798 }, "010920": { "activation_energy_pred": 128.92738024325809, "activation_energy_ref": 138.60131284868112, "activation_energy_abs_error": 9.673932605423033, "enthalpy_of_reaction_pred": 104.80838910953025, "enthalpy_of_reaction_ref": 107.3354433538334, "enthalpy_of_reaction_abs_error": 2.5270542443031445 }, "007997": { "activation_energy_pred": 108.87326109799324, "activation_energy_ref": 98.64404262724565, "activation_energy_abs_error": 10.229218470747583, "enthalpy_of_reaction_pred": 1.8241253798769321, "enthalpy_of_reaction_ref": 0.9814167494187132, "enthalpy_of_reaction_abs_error": 0.842708630458219 }, "006079": { "activation_energy_pred": 92.02825141730136, "activation_energy_ref": 82.88799058829318, "activation_energy_abs_error": 9.140260829008184, "enthalpy_of_reaction_pred": 0.1801605313376058, "enthalpy_of_reaction_ref": -1.690092916454887, "enthalpy_of_reaction_abs_error": 1.8702534477924928 }, "000974": { "activation_energy_pred": 98.07488925053622, "activation_energy_ref": 102.10340747720329, "activation_energy_abs_error": 4.0285182266670745, "enthalpy_of_reaction_pred": 39.32003596588038, "enthalpy_of_reaction_ref": 39.000635577278445, "enthalpy_of_reaction_abs_error": 0.31940038860193454 }, "000148": { "activation_energy_pred": 88.2561402922729, "activation_energy_ref": 62.74836460207007, "activation_energy_abs_error": 25.507775690202834, "enthalpy_of_reaction_pred": 42.472845264390344, "enthalpy_of_reaction_ref": 14.655541776883183, "enthalpy_of_reaction_abs_error": 27.81730348750716 }, "008325": { "activation_energy_pred": 79.40575418999651, "activation_energy_ref": 82.47292665808345, "activation_energy_abs_error": 3.0671724680869374, "enthalpy_of_reaction_pred": -20.155459444154985, "enthalpy_of_reaction_ref": -21.176884801592678, "enthalpy_of_reaction_abs_error": 1.0214253574376926 }, "011208": { "activation_energy_pred": 83.69582684262423, "activation_energy_ref": 68.70000898992294, "activation_energy_abs_error": 14.995817852701293, "enthalpy_of_reaction_pred": 35.773125505045755, "enthalpy_of_reaction_ref": 37.27073615952395, "enthalpy_of_reaction_abs_error": 1.4976106544781942 }, "011806": { "activation_energy_pred": 78.07707027133438, "activation_energy_ref": 68.72181701415684, "activation_energy_abs_error": 9.355253257177537, "enthalpy_of_reaction_pred": -29.63640740615665, "enthalpy_of_reaction_ref": -30.00450622109929, "enthalpy_of_reaction_abs_error": 0.3680988149426412 }, "008117": { "activation_energy_pred": 74.22613891385845, "activation_energy_ref": 70.23238932856475, "activation_energy_abs_error": 3.993749585293699, "enthalpy_of_reaction_pred": 27.56456129567232, "enthalpy_of_reaction_ref": 29.52680618010345, "enthalpy_of_reaction_abs_error": 1.9622448844311293 }, "007963": { "activation_energy_pred": 108.05127867375268, "activation_energy_ref": 99.44354432402179, "activation_energy_abs_error": 8.60773434973089, "enthalpy_of_reaction_pred": 113.65877521183575, "enthalpy_of_reaction_ref": 85.5263253354351, "enthalpy_of_reaction_abs_error": 28.132449876400642 }, "005608": { "activation_energy_pred": 130.8866260216164, "activation_energy_ref": 111.2998049686721, "activation_energy_abs_error": 19.586821052944288, "enthalpy_of_reaction_pred": 14.435362573945895, "enthalpy_of_reaction_ref": 16.586242336430587, "enthalpy_of_reaction_abs_error": 2.150879762484692 }, "008573": { "activation_energy_pred": 104.3467277479649, "activation_energy_ref": 104.13615456499974, "activation_energy_abs_error": 0.21057318296516314, "enthalpy_of_reaction_pred": 49.18382505699992, "enthalpy_of_reaction_ref": 49.93429543139064, "enthalpy_of_reaction_abs_error": 0.7504703743907157 }, "002049": { "activation_energy_pred": 127.4410558596719, "activation_energy_ref": 117.1503002922982, "activation_energy_abs_error": 10.290755567373708, "enthalpy_of_reaction_pred": 34.34310128749348, "enthalpy_of_reaction_ref": 35.11199075879995, "enthalpy_of_reaction_abs_error": 0.7688894713064656 }, "002875": { "activation_energy_pred": 93.62717613298446, "activation_energy_ref": 106.91928912597359, "activation_energy_abs_error": 13.292112992989132, "enthalpy_of_reaction_pred": 109.84162395398016, "enthalpy_of_reaction_ref": 77.66178477642825, "enthalpy_of_reaction_abs_error": 32.17983917755191 }, "005862": { "activation_energy_pred": 141.5723975370056, "activation_energy_ref": 123.4842378704634, "activation_energy_abs_error": 18.088159666542197, "enthalpy_of_reaction_pred": 84.01110777250142, "enthalpy_of_reaction_ref": 71.07941595555167, "enthalpy_of_reaction_abs_error": 12.931691816949751 }, "008741": { "activation_energy_pred": 128.74721971192048, "activation_energy_ref": 105.43773937472724, "activation_energy_abs_error": 23.309480337193236, "enthalpy_of_reaction_pred": 28.21764322181116, "enthalpy_of_reaction_ref": 30.45911918542697, "enthalpy_of_reaction_abs_error": 2.2414759636158124 }, "009693": { "activation_energy_pred": 99.47113336846814, "activation_energy_ref": 90.06120768730761, "activation_energy_abs_error": 9.40992568116053, "enthalpy_of_reaction_pred": 24.59191252849996, "enthalpy_of_reaction_ref": 24.3079424170719, "enthalpy_of_reaction_abs_error": 0.2839701114280615 }, "007709": { "activation_energy_pred": 90.66578739898978, "activation_energy_ref": 67.9985472362896, "activation_energy_abs_error": 22.667240162700182, "enthalpy_of_reaction_pred": 51.81867282788153, "enthalpy_of_reaction_ref": 60.62270714720944, "enthalpy_of_reaction_abs_error": 8.804034319327911 }, "004711": { "activation_energy_pred": 131.16812685187324, "activation_energy_ref": 116.48369687690865, "activation_energy_abs_error": 14.684429974964587, "enthalpy_of_reaction_pred": 101.88078047521412, "enthalpy_of_reaction_ref": 67.81068038201192, "enthalpy_of_reaction_abs_error": 34.0701000932022 }, "001263": { "activation_energy_pred": 90.99232836207375, "activation_energy_ref": 63.054142364737345, "activation_energy_abs_error": 27.938185997336404, "enthalpy_of_reaction_pred": 74.50763974405709, "enthalpy_of_reaction_ref": 52.03395234589698, "enthalpy_of_reaction_abs_error": 22.47368739816011 }, "003534": { "activation_energy_pred": 125.17778918464319, "activation_energy_ref": 119.34960796669475, "activation_energy_abs_error": 5.8281812179484405, "enthalpy_of_reaction_pred": 13.939921112760203, "enthalpy_of_reaction_ref": 17.070700152253266, "enthalpy_of_reaction_abs_error": 3.1307790394930635 }, "006046": { "activation_energy_pred": 71.78271170749213, "activation_energy_ref": 73.28005771504832, "activation_energy_abs_error": 1.4973460075561889, "enthalpy_of_reaction_pred": 42.76560612785397, "enthalpy_of_reaction_ref": 24.648406078398693, "enthalpy_of_reaction_abs_error": 18.117200049455278 }, "009832": { "activation_energy_pred": 122.44160111487145, "activation_energy_ref": 110.46008957971935, "activation_energy_abs_error": 11.981511535152094, "enthalpy_of_reaction_pred": 74.63150010936079, "enthalpy_of_reaction_ref": 60.80322668157169, "enthalpy_of_reaction_abs_error": 13.8282734277891 }, "010123": { "activation_energy_pred": 117.21694570587715, "activation_energy_ref": 114.90690449415706, "activation_energy_abs_error": 2.3100412117200904, "enthalpy_of_reaction_pred": 76.14034455938963, "enthalpy_of_reaction_ref": 77.27386778366053, "enthalpy_of_reaction_abs_error": 1.1335232242709026 }, "007194": { "activation_energy_pred": 88.9993024840951, "activation_energy_ref": 77.44643275719136, "activation_energy_abs_error": 11.552869726903737, "enthalpy_of_reaction_pred": -22.9704677464033, "enthalpy_of_reaction_ref": -24.56682338641258, "enthalpy_of_reaction_abs_error": 1.5963556400092784 }, "003706": { "activation_energy_pred": 73.392896456382, "activation_energy_ref": 53.499647192365956, "activation_energy_abs_error": 19.89324926401605, "enthalpy_of_reaction_pred": -20.268059776251903, "enthalpy_of_reaction_ref": -16.418448505486595, "enthalpy_of_reaction_abs_error": 3.8496112707653083 }, "006274": { "activation_energy_pred": 89.06686268333578, "activation_energy_ref": 72.90872880909592, "activation_energy_abs_error": 16.158133874239866, "enthalpy_of_reaction_pred": 52.24655408982653, "enthalpy_of_reaction_ref": 13.690775363269495, "enthalpy_of_reaction_abs_error": 38.55577872655704 }, "010311": { "activation_energy_pred": 93.88615689679864, "activation_energy_ref": 73.86471900108154, "activation_energy_abs_error": 20.0214378957171, "enthalpy_of_reaction_pred": 11.980675334401894, "enthalpy_of_reaction_ref": 14.748685263766674, "enthalpy_of_reaction_abs_error": 2.76800992936478 }, "004523": { "activation_energy_pred": 82.60360362136271, "activation_energy_ref": 57.09624817103031, "activation_energy_abs_error": 25.507355450332398, "enthalpy_of_reaction_pred": 57.33608910033945, "enthalpy_of_reaction_ref": 28.31580606184434, "enthalpy_of_reaction_abs_error": 29.02028303849511 }, "000183": { "activation_energy_pred": 77.21004771423759, "activation_energy_ref": 86.4917093438853, "activation_energy_abs_error": 9.281661629647715, "enthalpy_of_reaction_pred": 97.64700798862032, "enthalpy_of_reaction_ref": 68.17030391492881, "enthalpy_of_reaction_abs_error": 29.476704073691508 }, "001051": { "activation_energy_pred": 109.17728199463454, "activation_energy_ref": 78.44119631889043, "activation_energy_abs_error": 30.736085675744107, "enthalpy_of_reaction_pred": 74.96930110562243, "enthalpy_of_reaction_ref": 47.001584140758496, "enthalpy_of_reaction_abs_error": 27.96771696486394 }, "003362": { "activation_energy_pred": 89.47222387886723, "activation_energy_ref": 69.6590738526429, "activation_energy_abs_error": 19.81315002622432, "enthalpy_of_reaction_pred": -18.984415990387788, "enthalpy_of_reaction_ref": -18.7183583068836, "enthalpy_of_reaction_abs_error": 0.26605768350418657 }, "009658": { "activation_energy_pred": 109.04216159615316, "activation_energy_ref": 111.50381387607194, "activation_energy_abs_error": 2.4616522799187806, "enthalpy_of_reaction_pred": 89.96766534005292, "enthalpy_of_reaction_ref": 84.19707953257603, "enthalpy_of_reaction_abs_error": 5.770585807476891 }, "010775": { "activation_energy_pred": 126.42765287085786, "activation_energy_ref": 129.92554407278658, "activation_energy_abs_error": 3.4978912019287236, "enthalpy_of_reaction_pred": 79.00039299446507, "enthalpy_of_reaction_ref": 79.14425784512423, "enthalpy_of_reaction_abs_error": 0.14386485065915622 }, "006610": { "activation_energy_pred": 90.9585482624534, "activation_energy_ref": 72.05241140263388, "activation_energy_abs_error": 18.906136859819526, "enthalpy_of_reaction_pred": 21.91202462473302, "enthalpy_of_reaction_ref": 25.2321200761653, "enthalpy_of_reaction_abs_error": 3.3200954514322802 }, "005095": { "activation_energy_pred": 123.04964290815406, "activation_energy_ref": 114.60349539143499, "activation_energy_abs_error": 8.446147516719066, "enthalpy_of_reaction_pred": 47.15701907937182, "enthalpy_of_reaction_ref": 41.256663203414064, "enthalpy_of_reaction_abs_error": 5.900355875957757 }, "004147": { "activation_energy_pred": 59.07013421450392, "activation_energy_ref": 51.71253121190239, "activation_energy_abs_error": 7.357603002601536, "enthalpy_of_reaction_pred": 17.610691938898526, "enthalpy_of_reaction_ref": 17.92052929927013, "enthalpy_of_reaction_abs_error": 0.3098373603716027 }, "001435": { "activation_energy_pred": 130.8190658223757, "activation_energy_ref": 116.31260567202116, "activation_energy_abs_error": 14.506460150354542, "enthalpy_of_reaction_pred": 101.0925781505648, "enthalpy_of_reaction_ref": 68.35621237489977, "enthalpy_of_reaction_abs_error": 32.736365775665035 }, "004375": { "activation_energy_pred": 105.34887070357217, "activation_energy_ref": 138.88501834284398, "activation_energy_abs_error": 33.5361476392718, "enthalpy_of_reaction_pred": 95.5639018449292, "enthalpy_of_reaction_ref": 126.62655752355931, "enthalpy_of_reaction_abs_error": 31.062655678630108 }, "001607": { "activation_energy_pred": 85.05829086093581, "activation_energy_ref": 74.89159454312176, "activation_energy_abs_error": 10.166696317814058, "enthalpy_of_reaction_pred": 36.75274839423946, "enthalpy_of_reaction_ref": 36.47635406136396, "enthalpy_of_reaction_abs_error": 0.27639433287549764 }, "003150": { "activation_energy_pred": 94.9558600516466, "activation_energy_ref": 79.49844557739561, "activation_energy_abs_error": 15.457414474250982, "enthalpy_of_reaction_pred": 87.10761690494837, "enthalpy_of_reaction_ref": 72.87849822751014, "enthalpy_of_reaction_abs_error": 14.229118677438237 }, "002082": { "activation_energy_pred": 124.89628835444455, "activation_energy_ref": 92.89805059405626, "activation_energy_abs_error": 31.998237760388292, "enthalpy_of_reaction_pred": 21.574223628500476, "enthalpy_of_reaction_ref": 19.58403288325644, "enthalpy_of_reaction_abs_error": 1.9901907452440355 }, "010547": { "activation_energy_pred": 113.14081368420739, "activation_energy_ref": 110.27113976964029, "activation_energy_abs_error": 2.8696739145671017, "enthalpy_of_reaction_pred": 7.364061718690209, "enthalpy_of_reaction_ref": 7.42720418490353, "enthalpy_of_reaction_abs_error": 0.06314246621332131 }, "006422": { "activation_energy_pred": 142.39437996124616, "activation_energy_ref": 117.72621026876732, "activation_energy_abs_error": 24.66816969247884, "enthalpy_of_reaction_pred": 29.005845546431374, "enthalpy_of_reaction_ref": 29.291221750172554, "enthalpy_of_reaction_abs_error": 0.2853762037411798 }, "011495": { "activation_energy_pred": 90.89098806318361, "activation_energy_ref": 77.09645806072513, "activation_energy_abs_error": 13.794530002458487, "enthalpy_of_reaction_pred": -14.593003038899042, "enthalpy_of_reaction_ref": -14.433868039166555, "enthalpy_of_reaction_abs_error": 0.1591349997324869 }, "003396": { "activation_energy_pred": 75.22828186943661, "activation_energy_ref": 56.02137248576037, "activation_energy_abs_error": 19.206909383676248, "enthalpy_of_reaction_pred": -17.70077220458188, "enthalpy_of_reaction_ref": -18.300035971129546, "enthalpy_of_reaction_abs_error": 0.599263766547665 }, "002244": { "activation_energy_pred": 57.40364929958014, "activation_energy_ref": 58.446091657853685, "activation_energy_abs_error": 1.0424423582735471, "enthalpy_of_reaction_pred": 21.32650289789308, "enthalpy_of_reaction_ref": 21.369625898310915, "enthalpy_of_reaction_abs_error": 0.04312300041783601 }, "007736": { "activation_energy_pred": 108.90704119761358, "activation_energy_ref": 86.97803023521556, "activation_energy_abs_error": 21.929010962398024, "enthalpy_of_reaction_pred": 22.9704677464033, "enthalpy_of_reaction_ref": 21.862365081819007, "enthalpy_of_reaction_abs_error": 1.108102664584294 }, "010781": { "activation_energy_pred": 70.96072928325157, "activation_energy_ref": 64.46981567182229, "activation_energy_abs_error": 6.490913611429278, "enthalpy_of_reaction_pred": -34.906102947948966, "enthalpy_of_reaction_ref": -31.98735996967298, "enthalpy_of_reaction_abs_error": 2.9187429782759864 }, "011653": { "activation_energy_pred": 104.9660295744543, "activation_energy_ref": 113.28227581095416, "activation_energy_abs_error": 8.316246236499865, "enthalpy_of_reaction_pred": 16.304528086649952, "enthalpy_of_reaction_ref": 17.46751943338313, "enthalpy_of_reaction_abs_error": 1.162991346733179 }, "005061": { "activation_energy_pred": 118.36546909320168, "activation_energy_ref": 75.40453325587441, "activation_energy_abs_error": 42.96093583732727, "enthalpy_of_reaction_pred": 97.05022622854449, "enthalpy_of_reaction_ref": 68.42364021073445, "enthalpy_of_reaction_abs_error": 28.62658601781004 }, "000513": { "activation_energy_pred": 125.5381102473475, "activation_energy_ref": 113.57749804886407, "activation_energy_abs_error": 11.960612198483432, "enthalpy_of_reaction_pred": 56.95324797122157, "enthalpy_of_reaction_ref": 56.16856411466142, "enthalpy_of_reaction_abs_error": 0.7846838565601502 }, "005253": { "activation_energy_pred": 88.72906168704503, "activation_energy_ref": 86.31552859811927, "activation_energy_abs_error": 2.4135330889257602, "enthalpy_of_reaction_pred": 63.2588665682415, "enthalpy_of_reaction_ref": 64.17864137189463, "enthalpy_of_reaction_abs_error": 0.9197748036531266 }, "004381": { "activation_energy_pred": 138.08178724217578, "activation_energy_ref": 89.33791249530623, "activation_energy_abs_error": 48.74387474686955, "enthalpy_of_reaction_pred": 72.62721419814625, "enthalpy_of_reaction_ref": 70.50259929074673, "enthalpy_of_reaction_abs_error": 2.1246149073995184 }, "000721": { "activation_energy_pred": 66.69317669700831, "activation_energy_ref": 61.95045979137649, "activation_energy_abs_error": 4.7427169056318235, "enthalpy_of_reaction_pred": 5.731356903386768, "enthalpy_of_reaction_ref": 7.018792984454194, "enthalpy_of_reaction_abs_error": 1.2874360810674261 }, "002076": { "activation_energy_pred": 132.2378300067212, "activation_energy_ref": 95.7586939301691, "activation_energy_abs_error": 36.479136076552095, "enthalpy_of_reaction_pred": 30.45838983039721, "enthalpy_of_reaction_ref": 33.276421071292134, "enthalpy_of_reaction_abs_error": 2.818031240894925 }, "003998": { "activation_energy_pred": 86.46579501204542, "activation_energy_ref": 81.58961279102368, "activation_energy_abs_error": 4.876182221021736, "enthalpy_of_reaction_pred": 75.53230276610702, "enthalpy_of_reaction_ref": 29.568745648750337, "enthalpy_of_reaction_abs_error": 45.963557117356686 }, "007504": { "activation_energy_pred": 74.24865898027201, "activation_energy_ref": 91.38457222061697, "activation_energy_abs_error": 17.135913240344962, "enthalpy_of_reaction_pred": 32.609056173299905, "enthalpy_of_reaction_ref": -0.7103508015279658, "enthalpy_of_reaction_abs_error": 33.31940697482787 }, "011461": { "activation_energy_pred": 94.60679902214906, "activation_energy_ref": 79.72249519143952, "activation_energy_abs_error": 14.884303830709541, "enthalpy_of_reaction_pred": -12.656277326954296, "enthalpy_of_reaction_ref": -12.051878683880204, "enthalpy_of_reaction_abs_error": 0.6043986430740915 }, "005637": { "activation_energy_pred": 91.65667032141937, "activation_energy_ref": 70.11722728802124, "activation_energy_abs_error": 21.53944303339813, "enthalpy_of_reaction_pred": 62.774685140291695, "enthalpy_of_reaction_ref": 33.15066949505126, "enthalpy_of_reaction_abs_error": 29.624015645240434 }, "000345": { "activation_energy_pred": 88.65024145462667, "activation_energy_ref": 66.48439673747635, "activation_energy_abs_error": 22.16584471715032, "enthalpy_of_reaction_pred": -5.720096870179987, "enthalpy_of_reaction_ref": -2.2407928261964116, "enthalpy_of_reaction_abs_error": 3.479304043983575 }, "001297": { "activation_energy_pred": 135.93112089924398, "activation_energy_ref": 109.18482207701891, "activation_energy_abs_error": 26.74629882222507, "enthalpy_of_reaction_pred": 97.08400632813573, "enthalpy_of_reaction_ref": 51.98106810837635, "enthalpy_of_reaction_abs_error": 45.10293821975938 }, "002412": { "activation_energy_pred": 69.67708549738745, "activation_energy_ref": 80.06025146320462, "activation_energy_abs_error": 10.38316596581717, "enthalpy_of_reaction_pred": 30.976351357996464, "enthalpy_of_reaction_ref": 31.394731007923838, "enthalpy_of_reaction_abs_error": 0.418379649927374 }, "011839": { "activation_energy_pred": 93.9086769632122, "activation_energy_ref": 87.6534938958066, "activation_energy_abs_error": 6.255183067405596, "enthalpy_of_reaction_pred": 3.445570161944488, "enthalpy_of_reaction_ref": 2.8031304634641856, "enthalpy_of_reaction_abs_error": 0.6424396984803025 }, "008128": { "activation_energy_pred": 104.80838910955936, "activation_energy_ref": 113.51715379074449, "activation_energy_abs_error": 8.70876468118513, "enthalpy_of_reaction_pred": 37.20314972259803, "enthalpy_of_reaction_ref": 36.14437639861717, "enthalpy_of_reaction_abs_error": 1.0587733239808585 }, "011005": { "activation_energy_pred": 112.48773175809765, "activation_energy_ref": 89.34875993747846, "activation_energy_abs_error": 23.13897182061919, "enthalpy_of_reaction_pred": 9.548508161271457, "enthalpy_of_reaction_ref": 13.230229422624689, "enthalpy_of_reaction_abs_error": 3.681721261353232 }, "008914": { "activation_energy_pred": 101.81322027594433, "activation_energy_ref": 92.6351482931641, "activation_energy_abs_error": 9.178071982780239, "enthalpy_of_reaction_pred": 84.76552999750129, "enthalpy_of_reaction_ref": 86.833219628199, "enthalpy_of_reaction_abs_error": 2.067689630697714 }, "007160": { "activation_energy_pred": 107.12795595062198, "activation_energy_ref": 103.81307021711837, "activation_energy_abs_error": 3.3148857335036155, "enthalpy_of_reaction_pred": 42.8106462607102, "enthalpy_of_reaction_ref": 40.63816064648563, "enthalpy_of_reaction_abs_error": 2.17248561422457 }, "002620": { "activation_energy_pred": 107.31937651516637, "activation_energy_ref": 85.90380320651457, "activation_energy_abs_error": 21.4155733086518, "enthalpy_of_reaction_pred": 84.28134856949328, "enthalpy_of_reaction_ref": 58.754239084461005, "enthalpy_of_reaction_abs_error": 25.52710948503227 }, "011237": { "activation_energy_pred": 93.14299470500555, "activation_energy_ref": 103.23970359924715, "activation_energy_abs_error": 10.096708894241601, "enthalpy_of_reaction_pred": 26.933999435976148, "enthalpy_of_reaction_ref": 26.906880238384474, "enthalpy_of_reaction_abs_error": 0.027119197591673583 }, "006280": { "activation_energy_pred": 99.76389423190267, "activation_energy_ref": 81.36568447467289, "activation_energy_abs_error": 18.39820975722978, "enthalpy_of_reaction_pred": 6.7560199254076, "enthalpy_of_reaction_ref": 8.960057038086234, "enthalpy_of_reaction_abs_error": 2.204037112678634 }, "007352": { "activation_energy_pred": 155.97398001133115, "activation_energy_ref": 116.5735868527554, "activation_energy_abs_error": 39.40039315857575, "enthalpy_of_reaction_pred": 95.30492108114413, "enthalpy_of_reaction_ref": 70.77515300072264, "enthalpy_of_reaction_abs_error": 24.52976808042149 }, "005405": { "activation_energy_pred": 90.62074726619176, "activation_energy_ref": 84.00881640607258, "activation_energy_abs_error": 6.611930860119173, "enthalpy_of_reaction_pred": 19.862698580720462, "enthalpy_of_reaction_ref": 19.52283960484783, "enthalpy_of_reaction_abs_error": 0.33985897587263025 }, "001899": { "activation_energy_pred": 74.73284040828003, "activation_energy_ref": 71.27914367974154, "activation_energy_abs_error": 3.453696728538489, "enthalpy_of_reaction_pred": 23.860010369913653, "enthalpy_of_reaction_ref": 26.65708340963465, "enthalpy_of_reaction_abs_error": 2.797073039720999 }, "000177": { "activation_energy_pred": 82.33336282434175, "activation_energy_ref": 63.07948169839801, "activation_energy_abs_error": 19.253881125943735, "enthalpy_of_reaction_pred": 7.161381120939041, "enthalpy_of_reaction_ref": 9.776396131230285, "enthalpy_of_reaction_abs_error": 2.615015010291245 }, "005059": { "activation_energy_pred": 125.94347144287894, "activation_energy_ref": 97.16042918566382, "activation_energy_abs_error": 28.78304225721513, "enthalpy_of_reaction_pred": 91.39768955760519, "enthalpy_of_reaction_ref": 57.83505382787553, "enthalpy_of_reaction_abs_error": 33.562635729729664 }, "005865": { "activation_energy_pred": 108.55798016814515, "activation_energy_ref": 89.05597017711261, "activation_energy_abs_error": 19.502009991032537, "enthalpy_of_reaction_pred": 95.82288260874338, "enthalpy_of_reaction_ref": 64.87947643184452, "enthalpy_of_reaction_abs_error": 30.94340617689886 }, "008746": { "activation_energy_pred": 60.894259594380856, "activation_energy_ref": 48.135252880776534, "activation_energy_abs_error": 12.759006713604322, "enthalpy_of_reaction_pred": 19.006936056830455, "enthalpy_of_reaction_ref": 20.360597352526383, "enthalpy_of_reaction_abs_error": 1.3536612956959289 }, "009694": { "activation_energy_pred": 102.44378213566961, "activation_energy_ref": 79.27134557720274, "activation_energy_abs_error": 23.17243655846687, "enthalpy_of_reaction_pred": 99.06577217296581, "enthalpy_of_reaction_ref": 72.63807055412326, "enthalpy_of_reaction_abs_error": 26.427701618842548 }, "008574": { "activation_energy_pred": 114.18799677267089, "activation_energy_ref": 95.84649630766944, "activation_energy_abs_error": 18.341500465001445, "enthalpy_of_reaction_pred": 19.91899874675437, "enthalpy_of_reaction_ref": 20.073957310407422, "enthalpy_of_reaction_abs_error": 0.15495856365305372 }, "002872": { "activation_energy_pred": 80.19395651461673, "activation_energy_ref": 72.73470136206015, "activation_energy_abs_error": 7.45925515255658, "enthalpy_of_reaction_pred": 37.8337115822942, "enthalpy_of_reaction_ref": 38.69755478750449, "enthalpy_of_reaction_abs_error": 0.8638432052102871 }, "011459": { "activation_energy_pred": 87.35533763555577, "activation_energy_ref": 79.14062123963959, "activation_energy_abs_error": 8.214716395916184, "enthalpy_of_reaction_pred": 15.291125097835902, "enthalpy_of_reaction_ref": 15.10333032492781, "enthalpy_of_reaction_abs_error": 0.18779477290809155 }, "000719": { "activation_energy_pred": 67.12105795895332, "activation_energy_ref": 57.28515248664189, "activation_energy_abs_error": 9.835905472311424, "enthalpy_of_reaction_pred": -29.884128136734944, "enthalpy_of_reaction_ref": -32.29997469877708, "enthalpy_of_reaction_abs_error": 2.415846562042134 }, "011801": { "activation_energy_pred": 81.09475917133386, "activation_energy_ref": 56.89234104563366, "activation_energy_abs_error": 24.202418125700206, "enthalpy_of_reaction_pred": 54.701241329399636, "enthalpy_of_reaction_ref": 29.713660924317082, "enthalpy_of_reaction_abs_error": 24.987580405082554 }, "007964": { "activation_energy_pred": 82.69368388704606, "activation_energy_ref": 67.30979712982662, "activation_energy_abs_error": 15.383886757219443, "enthalpy_of_reaction_pred": -9.075586766470224, "enthalpy_of_reaction_ref": -5.389125149347819, "enthalpy_of_reaction_abs_error": 3.6864616171224043 }, "008110": { "activation_energy_pred": 125.86465121040237, "activation_energy_ref": 115.55132199919899, "activation_energy_abs_error": 10.313329211203381, "enthalpy_of_reaction_pred": 61.0519000593049, "enthalpy_of_reaction_ref": 48.761991373758065, "enthalpy_of_reaction_abs_error": 12.289908685546834 }, "007158": { "activation_energy_pred": 78.41487126762513, "activation_energy_ref": 71.96134447003715, "activation_energy_abs_error": 6.453526797587983, "enthalpy_of_reaction_pred": -16.439648485160433, "enthalpy_of_reaction_ref": -17.560834857838927, "enthalpy_of_reaction_abs_error": 1.121186372678494 }, "000973": { "activation_energy_pred": 95.631462044199, "activation_energy_ref": 91.16391460897285, "activation_energy_abs_error": 4.467547435226152, "enthalpy_of_reaction_pred": 45.27659353346098, "enthalpy_of_reaction_ref": 44.02665966184577, "enthalpy_of_reaction_abs_error": 1.2499338716152124 }, "002618": { "activation_energy_pred": 70.71300855264417, "activation_energy_ref": 60.9873652512033, "activation_energy_abs_error": 9.725643301440869, "enthalpy_of_reaction_pred": -0.7431621917930897, "enthalpy_of_reaction_ref": -0.8447290639451239, "enthalpy_of_reaction_abs_error": 0.1015668721520342 }, "008322": { "activation_energy_pred": 100.21429556026123, "activation_energy_ref": 78.23572914223769, "activation_energy_abs_error": 21.978566418023547, "enthalpy_of_reaction_pred": 9.008026567229535, "enthalpy_of_reaction_ref": 11.773290466488106, "enthalpy_of_reaction_abs_error": 2.7652638992585707 }, "009036": { "activation_energy_pred": 136.67428309106617, "activation_energy_ref": 126.59718342966517, "activation_energy_abs_error": 10.077099661401007, "enthalpy_of_reaction_pred": 39.74791722785449, "enthalpy_of_reaction_ref": 42.95808235171717, "enthalpy_of_reaction_abs_error": 3.21016512386268 }, "006842": { "activation_energy_pred": 130.72898555672145, "activation_energy_ref": 87.59476547458326, "activation_energy_abs_error": 43.1342200821382, "enthalpy_of_reaction_pred": 95.95800300725386, "enthalpy_of_reaction_ref": 80.55469715865911, "enthalpy_of_reaction_abs_error": 15.403305848594755 }, "007990": { "activation_energy_pred": 98.93065177445533, "activation_energy_ref": 77.80278633837588, "activation_energy_abs_error": 21.127865436079446, "enthalpy_of_reaction_pred": 71.99665233847918, "enthalpy_of_reaction_ref": 54.87454932791297, "enthalpy_of_reaction_abs_error": 17.122103010566207 }, "010927": { "activation_energy_pred": 100.86737748637097, "activation_energy_ref": 79.82213252256042, "activation_energy_abs_error": 21.045244963810546, "enthalpy_of_reaction_pred": 2.792488235834753, "enthalpy_of_reaction_ref": 4.818989765888546, "enthalpy_of_reaction_abs_error": 2.0265015300537925 }, "004729": { "activation_energy_pred": 136.4716024932859, "activation_energy_ref": 110.32511945039732, "activation_energy_abs_error": 26.146483042888576, "enthalpy_of_reaction_pred": 28.21764322181116, "enthalpy_of_reaction_ref": 27.30913632415468, "enthalpy_of_reaction_abs_error": 0.9085068976564799 }, "000389": { "activation_energy_pred": 119.76171321113361, "activation_energy_ref": 113.89191818539985, "activation_energy_abs_error": 5.869795025733765, "enthalpy_of_reaction_pred": 25.943116513604764, "enthalpy_of_reaction_ref": 28.181982204056112, "enthalpy_of_reaction_abs_error": 2.238865690451348 }, "000987": { "activation_energy_pred": 124.0630458969681, "activation_energy_ref": 105.5402571625018, "activation_energy_abs_error": 18.522788734466303, "enthalpy_of_reaction_pred": 104.11026705056429, "enthalpy_of_reaction_ref": 99.84815338192857, "enthalpy_of_reaction_abs_error": 4.26211366863572 }, "001855": { "activation_energy_pred": 107.56709724574466, "activation_energy_ref": 103.21247533665155, "activation_energy_abs_error": 4.354621909093112, "enthalpy_of_reaction_pred": 19.05197618965758, "enthalpy_of_reaction_ref": 20.964127847750206, "enthalpy_of_reaction_abs_error": 1.9121516580926254 }, "001069": { "activation_energy_pred": 99.92153469682671, "activation_energy_ref": 83.33619536328479, "activation_energy_abs_error": 16.585339333541924, "enthalpy_of_reaction_pred": 8.343684607854811, "enthalpy_of_reaction_ref": 7.468533086852403, "enthalpy_of_reaction_abs_error": 0.8751515210024081 }, "009204": { "activation_energy_pred": 154.30749509637826, "activation_energy_ref": 127.8341724165657, "activation_energy_abs_error": 26.473322679812554, "enthalpy_of_reaction_pred": 68.39344171155244, "enthalpy_of_reaction_ref": 61.8556192679971, "enthalpy_of_reaction_abs_error": 6.537822443555342 }, "010329": { "activation_energy_pred": 76.8384666183556, "activation_energy_ref": 111.37009700856288, "activation_energy_abs_error": 34.53163039020728, "enthalpy_of_reaction_pred": 31.302892321080435, "enthalpy_of_reaction_ref": 31.951880585285835, "enthalpy_of_reaction_abs_error": 0.6489882642053999 }, "005891": { "activation_energy_pred": 73.8883379175968, "activation_energy_ref": 70.64039591091569, "activation_energy_abs_error": 3.2479420066811144, "enthalpy_of_reaction_pred": 23.83749030350009, "enthalpy_of_reaction_ref": 26.75287034281064, "enthalpy_of_reaction_abs_error": 2.9153800393105485 }, "004943": { "activation_energy_pred": 79.75481521949405, "activation_energy_ref": 71.50009948387742, "activation_energy_abs_error": 8.254715735616628, "enthalpy_of_reaction_pred": 70.87064901756821, "enthalpy_of_reaction_ref": 56.22301492947736, "enthalpy_of_reaction_abs_error": 14.647634088090854 }, "009660": { "activation_energy_pred": 124.42336695967242, "activation_energy_ref": 123.70090740852174, "activation_energy_abs_error": 0.7224595511506777, "enthalpy_of_reaction_pred": 59.137694413773715, "enthalpy_of_reaction_ref": 29.302041456336156, "enthalpy_of_reaction_abs_error": 29.83565295743756 }, "002288": { "activation_energy_pred": 148.33967749559088, "activation_energy_ref": 117.208927182568, "activation_energy_abs_error": 31.130750313022872, "enthalpy_of_reaction_pred": 39.545236630074214, "enthalpy_of_reaction_ref": 39.29506571003003, "enthalpy_of_reaction_abs_error": 0.25017092004418373 }, "006628": { "activation_energy_pred": 84.76552999750129, "activation_energy_ref": 56.84820912173018, "activation_energy_abs_error": 27.91732087577111, "enthalpy_of_reaction_pred": 50.94039023760706, "enthalpy_of_reaction_ref": 29.196760493388865, "enthalpy_of_reaction_abs_error": 21.743629744218197 }, "008580": { "activation_energy_pred": 57.16718860217952, "activation_energy_ref": 47.97503967775265, "activation_energy_abs_error": 9.192148924426874, "enthalpy_of_reaction_pred": 11.01231247841497, "enthalpy_of_reaction_ref": 11.249730968062067, "enthalpy_of_reaction_abs_error": 0.23741848964709789 }, "003168": { "activation_energy_pred": 81.97304176163743, "activation_energy_ref": 85.18049954314483, "activation_energy_abs_error": 3.207457781507401, "enthalpy_of_reaction_pred": 19.637497916526627, "enthalpy_of_reaction_ref": 17.070759828406153, "enthalpy_of_reaction_abs_error": 2.5667380881204735 }, "009452": { "activation_energy_pred": 48.373102665966144, "activation_energy_ref": 47.49573973863153, "activation_energy_abs_error": 0.877362927334616, "enthalpy_of_reaction_pred": 3.0627290328557137, "enthalpy_of_reaction_ref": 2.1545201912813354, "enthalpy_of_reaction_abs_error": 0.9082088415743783 }, "003954": { "activation_energy_pred": 95.77784247588716, "activation_energy_ref": 87.94052111133351, "activation_energy_abs_error": 7.837321364553645, "enthalpy_of_reaction_pred": 67.17735812498722, "enthalpy_of_reaction_ref": 60.31977018262842, "enthalpy_of_reaction_abs_error": 6.857587942358805 }, "002886": { "activation_energy_pred": 90.42932670164737, "activation_energy_ref": 115.114192138426, "activation_energy_abs_error": 24.684865436778637, "enthalpy_of_reaction_pred": -7.938323412352474, "enthalpy_of_reaction_ref": -4.645494446827797, "enthalpy_of_reaction_abs_error": 3.292828965524677 }, "002627": { "activation_energy_pred": 99.17837250503362, "activation_energy_ref": 85.69036590686301, "activation_energy_abs_error": 13.488006598170614, "enthalpy_of_reaction_pred": 24.299151665065438, "enthalpy_of_reaction_ref": 21.72342651998042, "enthalpy_of_reaction_abs_error": 2.5757251450850163 }, "006287": { "activation_energy_pred": 131.76490861194907, "activation_energy_ref": 119.30380153376609, "activation_energy_abs_error": 12.461107078182977, "enthalpy_of_reaction_pred": 90.03522553932271, "enthalpy_of_reaction_ref": 76.84376584054553, "enthalpy_of_reaction_abs_error": 13.19145969877718 }, "011230": { "activation_energy_pred": 98.54781064533745, "activation_energy_ref": 94.81323240557685, "activation_energy_abs_error": 3.7345782397605944, "enthalpy_of_reaction_pred": 83.95480760643841, "enthalpy_of_reaction_ref": 62.48896600017906, "enthalpy_of_reaction_abs_error": 21.465841606259346 }, "007355": { "activation_energy_pred": 73.30281619069865, "activation_energy_ref": 59.28326331175049, "activation_energy_abs_error": 14.019552878948161, "enthalpy_of_reaction_pred": 60.98433986003511, "enthalpy_of_reaction_ref": 42.25644276186358, "enthalpy_of_reaction_abs_error": 18.727897098171525 }, "005402": { "activation_energy_pred": 103.41214499162743, "activation_energy_ref": 79.2685256752593, "activation_energy_abs_error": 24.14361931636813, "enthalpy_of_reaction_pred": 70.00362646047142, "enthalpy_of_reaction_ref": 39.389440433180425, "enthalpy_of_reaction_abs_error": 30.614186027290998 }, "000170": { "activation_energy_pred": 78.27975086911465, "activation_energy_ref": 69.96166587539483, "activation_energy_abs_error": 8.318084993719822, "enthalpy_of_reaction_pred": 8.82786603589193, "enthalpy_of_reaction_ref": 9.409589246643009, "enthalpy_of_reaction_abs_error": 0.581723210751079 }, "005630": { "activation_energy_pred": 58.867453616752755, "activation_energy_ref": 60.132232645264594, "activation_energy_abs_error": 1.264779028511839, "enthalpy_of_reaction_pred": -6.699719759373693, "enthalpy_of_reaction_ref": -11.909992584696738, "enthalpy_of_reaction_abs_error": 5.210272825323045 }, "000342": { "activation_energy_pred": 119.84053344358108, "activation_energy_ref": 87.00441863917513, "activation_energy_abs_error": 32.83611480440595, "enthalpy_of_reaction_pred": 17.531871706451057, "enthalpy_of_reaction_ref": 5.028347626590403, "enthalpy_of_reaction_abs_error": 12.503524079860654 }, "001290": { "activation_energy_pred": 64.29478962346911, "activation_energy_ref": 48.47207635972882, "activation_energy_abs_error": 15.822713263740297, "enthalpy_of_reaction_pred": 12.76887765902211, "enthalpy_of_reaction_ref": 14.838384664966725, "enthalpy_of_reaction_abs_error": 2.0695070059446152 }, "002415": { "activation_energy_pred": 91.30760929192184, "activation_energy_ref": 86.3636352296744, "activation_energy_abs_error": 4.943974062247435, "enthalpy_of_reaction_pred": 70.79182878509164, "enthalpy_of_reaction_ref": 44.00761782482732, "enthalpy_of_reaction_abs_error": 26.784210960264318 }, "006889": { "activation_energy_pred": 106.45235395806958, "activation_energy_ref": 92.48819969868055, "activation_energy_abs_error": 13.964154259389034, "enthalpy_of_reaction_pred": 83.7746470751008, "enthalpy_of_reaction_ref": 65.45752025418915, "enthalpy_of_reaction_abs_error": 18.317126820911653 }, "011002": { "activation_energy_pred": 140.9530957104871, "activation_energy_ref": 105.00180397822987, "activation_energy_abs_error": 35.95129173225723, "enthalpy_of_reaction_pred": -0.5630016604554839, "enthalpy_of_reaction_ref": -0.9038944201020058, "enthalpy_of_reaction_abs_error": 0.3408927596465219 }, "007167": { "activation_energy_pred": 44.52217130846111, "activation_energy_ref": 70.3590879420226, "activation_energy_abs_error": 25.836916633561486, "enthalpy_of_reaction_pred": 34.7034223501978, "enthalpy_of_reaction_ref": 31.796026376687223, "enthalpy_of_reaction_abs_error": 2.9073959735105745 }, "008913": { "activation_energy_pred": 119.53651254693978, "activation_energy_ref": 107.14326187007828, "activation_energy_abs_error": 12.393250676861499, "enthalpy_of_reaction_pred": 53.192396879429, "enthalpy_of_reaction_ref": 52.479726463061525, "enthalpy_of_reaction_abs_error": 0.7126704163674731 }, "005254": { "activation_energy_pred": 87.62557843257673, "activation_energy_ref": 78.52135807849118, "activation_energy_abs_error": 9.104220354085555, "enthalpy_of_reaction_pred": 78.07707027133438, "enthalpy_of_reaction_ref": 43.799521132634254, "enthalpy_of_reaction_abs_error": 34.277549138700124 }, "004386": { "activation_energy_pred": 149.0040194549656, "activation_energy_ref": 111.55159997576266, "activation_energy_abs_error": 37.452419479202945, "enthalpy_of_reaction_pred": 103.32206472597318, "enthalpy_of_reaction_ref": 94.34446207506699, "enthalpy_of_reaction_abs_error": 8.977602650906192 }, "000726": { "activation_energy_pred": 74.77788054107805, "activation_energy_ref": 69.9812253449345, "activation_energy_abs_error": 4.796655196143547, "enthalpy_of_reaction_pred": 11.440193740359973, "enthalpy_of_reaction_ref": 13.245337340165861, "enthalpy_of_reaction_abs_error": 1.8051435998058878 }, "009499": { "activation_energy_pred": 87.2202172370744, "activation_energy_ref": 86.93783492909279, "activation_energy_abs_error": 0.2823823079816066, "enthalpy_of_reaction_pred": 78.45991140045226, "enthalpy_of_reaction_ref": 69.34681787074078, "enthalpy_of_reaction_abs_error": 9.113093529711477 }, "002071": { "activation_energy_pred": 93.69473633225425, "activation_energy_ref": 67.19270832152688, "activation_energy_abs_error": 26.502028010727372, "enthalpy_of_reaction_pred": 88.199840126239, "enthalpy_of_reaction_ref": 58.54821223215549, "enthalpy_of_reaction_abs_error": 29.651627894083504 }, "007503": { "activation_energy_pred": 89.44970381242456, "activation_energy_ref": 88.01008524029749, "activation_energy_abs_error": 1.439618572127074, "enthalpy_of_reaction_pred": 22.2948657538509, "enthalpy_of_reaction_ref": 26.10529859882081, "enthalpy_of_reaction_abs_error": 3.8104328449699096 }, "011466": { "activation_energy_pred": 76.54570575489197, "activation_energy_ref": 91.40194011342828, "activation_energy_abs_error": 14.856234358536312, "enthalpy_of_reaction_pred": 83.88724740716862, "enthalpy_of_reaction_ref": 70.69396752220928, "enthalpy_of_reaction_abs_error": 13.193279884959338 }, "008779": { "activation_energy_pred": 108.20891913867672, "activation_energy_ref": 96.10977015685057, "activation_energy_abs_error": 12.099148981826147, "enthalpy_of_reaction_pred": 12.723837526194984, "enthalpy_of_reaction_ref": 13.235885039786808, "enthalpy_of_reaction_abs_error": 0.5120475135918241 }, "003391": { "activation_energy_pred": 104.51562824609573, "activation_energy_ref": 74.78153315043892, "activation_energy_abs_error": 29.734095095656812, "enthalpy_of_reaction_pred": 52.04387349207536, "enthalpy_of_reaction_ref": 31.42537072559935, "enthalpy_of_reaction_abs_error": 20.618502766476013 }, "002243": { "activation_energy_pred": 70.30764735711273, "activation_energy_ref": 70.61798422259744, "activation_energy_abs_error": 0.3103368654847145, "enthalpy_of_reaction_pred": 7.251461386622395, "enthalpy_of_reaction_ref": 8.603682309912983, "enthalpy_of_reaction_abs_error": 1.352220923290588 }, "010786": { "activation_energy_pred": 105.59659143417957, "activation_energy_ref": 97.9016902242438, "activation_energy_abs_error": 7.694901209935779, "enthalpy_of_reaction_pred": 112.08237056256621, "enthalpy_of_reaction_ref": 72.57354940491496, "enthalpy_of_reaction_abs_error": 39.508821157651255 }, "007731": { "activation_energy_pred": 101.99338080728194, "activation_energy_ref": 86.72693716021604, "activation_energy_abs_error": 15.266443647065898, "enthalpy_of_reaction_pred": 25.6728757165547, "enthalpy_of_reaction_ref": 25.634483591478784, "enthalpy_of_reaction_abs_error": 0.03839212507591583 }, "011654": { "activation_energy_pred": 108.45663986925501, "activation_energy_ref": 87.68609972615377, "activation_energy_abs_error": 20.770540143101243, "enthalpy_of_reaction_pred": 8.940466367959743, "enthalpy_of_reaction_ref": 12.129838701104745, "enthalpy_of_reaction_abs_error": 3.189372333145002 }, "005066": { "activation_energy_pred": 107.01535561849596, "activation_energy_ref": 90.64022458856925, "activation_energy_abs_error": 16.375131029926706, "enthalpy_of_reaction_pred": 25.80799611506518, "enthalpy_of_reaction_ref": 25.752988876833115, "enthalpy_of_reaction_abs_error": 0.05500723823206499 }, "004988": { "activation_energy_pred": 106.94779541925527, "activation_energy_ref": 99.97205863709678, "activation_energy_abs_error": 6.975736782158492, "enthalpy_of_reaction_pred": 113.1295536510006, "enthalpy_of_reaction_ref": 91.37467915762682, "enthalpy_of_reaction_abs_error": 21.75487449337379 }, "000514": { "activation_energy_pred": 100.83359738675063, "activation_energy_ref": 96.24763122224249, "activation_energy_abs_error": 4.585966164508136, "enthalpy_of_reaction_pred": 71.41113061158103, "enthalpy_of_reaction_ref": 71.52911872116965, "enthalpy_of_reaction_abs_error": 0.11798810958862305 }, "004372": { "activation_energy_pred": 109.04216159612406, "activation_energy_ref": 91.02509351685876, "activation_energy_abs_error": 18.0170680792653, "enthalpy_of_reaction_pred": 89.58482421096414, "enthalpy_of_reaction_ref": 68.55206127488054, "enthalpy_of_reaction_abs_error": 21.0327629360836 }, "001600": { "activation_energy_pred": 101.11509821697837, "activation_energy_ref": 73.25439019396435, "activation_energy_abs_error": 27.860708023014013, "enthalpy_of_reaction_pred": 44.65729170697159, "enthalpy_of_reaction_ref": 40.37856186911813, "enthalpy_of_reaction_abs_error": 4.2787298378534615 }, "003157": { "activation_energy_pred": 112.3976514924143, "activation_energy_ref": 101.05400409482536, "activation_energy_abs_error": 11.343647397588938, "enthalpy_of_reaction_pred": 32.473935774789425, "enthalpy_of_reaction_ref": 32.2117104116478, "enthalpy_of_reaction_abs_error": 0.26222536314162426 }, "002085": { "activation_energy_pred": 102.55638246773742, "activation_energy_ref": 96.31729223867296, "activation_energy_abs_error": 6.239090229064459, "enthalpy_of_reaction_pred": 21.630523794534383, "enthalpy_of_reaction_ref": 22.920234570716275, "enthalpy_of_reaction_abs_error": 1.2897107761818916 }, "010540": { "activation_energy_pred": 83.39180594598292, "activation_energy_ref": 77.28418567060726, "activation_energy_abs_error": 6.107620275375666, "enthalpy_of_reaction_pred": 32.22621504421113, "enthalpy_of_reaction_ref": 38.41440991021227, "enthalpy_of_reaction_abs_error": 6.18819486600114 }, "011492": { "activation_energy_pred": 94.51671875649481, "activation_energy_ref": 72.98299423893332, "activation_energy_abs_error": 21.533724517561495, "enthalpy_of_reaction_pred": 80.396637112397, "enthalpy_of_reaction_ref": 40.524210766045144, "enthalpy_of_reaction_abs_error": 39.87242634635186 }, "006425": { "activation_energy_pred": 112.69041235587792, "activation_energy_ref": 97.29720271436963, "activation_energy_abs_error": 15.393209641508292, "enthalpy_of_reaction_pred": 19.817658447893336, "enthalpy_of_reaction_ref": 19.429783153551398, "enthalpy_of_reaction_abs_error": 0.38787529434193857 }, "003365": { "activation_energy_pred": 100.97997781849699, "activation_energy_ref": 42.22987062315224, "activation_energy_abs_error": 58.750107195344754, "enthalpy_of_reaction_pred": 10.58443121649907, "enthalpy_of_reaction_ref": 13.097630714270053, "enthalpy_of_reaction_abs_error": 2.5131994977709837 }, "010772": { "activation_energy_pred": 93.39071543561295, "activation_energy_ref": 74.99101293625426, "activation_energy_abs_error": 18.399702499358682, "enthalpy_of_reaction_pred": 38.89215470396448, "enthalpy_of_reaction_ref": 41.81664404069306, "enthalpy_of_reaction_abs_error": 2.924489336728584 }, "006617": { "activation_energy_pred": 88.95426235123887, "activation_energy_ref": 87.73081008830923, "activation_energy_abs_error": 1.2234522629296407, "enthalpy_of_reaction_pred": 27.15920010014088, "enthalpy_of_reaction_ref": 27.257370684994385, "enthalpy_of_reaction_abs_error": 0.09817058485350572 }, "005092": { "activation_energy_pred": 113.95153607527027, "activation_energy_ref": 75.96217781267478, "activation_energy_abs_error": 37.98935826259549, "enthalpy_of_reaction_pred": 105.15745013899868, "enthalpy_of_reaction_ref": 70.91807417682139, "enthalpy_of_reaction_abs_error": 34.23937596217729 }, "004140": { "activation_energy_pred": 102.66898279983434, "activation_energy_ref": 97.40499848415493, "activation_energy_abs_error": 5.263984315679409, "enthalpy_of_reaction_pred": 9.368347629904747, "enthalpy_of_reaction_ref": 8.568580372520955, "enthalpy_of_reaction_abs_error": 0.7997672573837917 }, "001432": { "activation_energy_pred": 109.42500272524194, "activation_energy_ref": 81.39961077310727, "activation_energy_abs_error": 28.02539195213467, "enthalpy_of_reaction_pred": 22.452506218774943, "enthalpy_of_reaction_ref": 23.48255570445326, "enthalpy_of_reaction_abs_error": 1.0300494856783189 }, "003701": { "activation_energy_pred": 106.65503455582075, "activation_energy_ref": 110.08093889401061, "activation_energy_abs_error": 3.4259043381898664, "enthalpy_of_reaction_pred": 68.37092164516798, "enthalpy_of_reaction_ref": 67.48913280488341, "enthalpy_of_reaction_abs_error": 0.881788840284571 }, "006273": { "activation_energy_pred": 107.96119840806932, "activation_energy_ref": 63.26520811789669, "activation_energy_abs_error": 44.69599029017263, "enthalpy_of_reaction_pred": -4.5940935492981225, "enthalpy_of_reaction_ref": -3.076417292788392, "enthalpy_of_reaction_abs_error": 1.5176762565097306 }, "010316": { "activation_energy_pred": 95.84540267518605, "activation_energy_ref": 69.92870901626884, "activation_energy_abs_error": 25.91669365891721, "enthalpy_of_reaction_pred": 75.80254356312798, "enthalpy_of_reaction_ref": 38.48926388117252, "enthalpy_of_reaction_abs_error": 37.313279681955464 }, "004524": { "activation_energy_pred": 66.11891500337515, "activation_energy_ref": 68.3936079221312, "activation_energy_abs_error": 2.2746929187560454, "enthalpy_of_reaction_pred": 47.40473980997922, "enthalpy_of_reaction_ref": 34.123004990426125, "enthalpy_of_reaction_abs_error": 13.281734819553094 }, "000184": { "activation_energy_pred": 70.49906792168622, "activation_energy_ref": 108.23254178377101, "activation_energy_abs_error": 37.73347386208479, "enthalpy_of_reaction_pred": 87.91833929601125, "enthalpy_of_reaction_ref": 85.35536785286968, "enthalpy_of_reaction_abs_error": 2.5629714431415778 }, "001056": { "activation_energy_pred": 78.30227093549911, "activation_energy_ref": 72.40317048606812, "activation_energy_abs_error": 5.899100449430989, "enthalpy_of_reaction_pred": 26.41603790834779, "enthalpy_of_reaction_ref": 28.699110797431786, "enthalpy_of_reaction_abs_error": 2.2830728890839964 }, "004716": { "activation_energy_pred": 136.4040422940452, "activation_energy_ref": 116.69302731545758, "activation_energy_abs_error": 19.711014978587627, "enthalpy_of_reaction_pred": 87.17517710421816, "enthalpy_of_reaction_ref": 69.58226104825735, "enthalpy_of_reaction_abs_error": 17.592916055960814 }, "001264": { "activation_energy_pred": 148.05817666536313, "activation_energy_ref": 124.31769586069277, "activation_energy_abs_error": 23.74048080467037, "enthalpy_of_reaction_pred": 77.98699000565102, "enthalpy_of_reaction_ref": 50.44081754627405, "enthalpy_of_reaction_abs_error": 27.546172459376976 }, "009009": { "activation_energy_pred": 65.44331301079364, "activation_energy_ref": 53.76556593118585, "activation_energy_abs_error": 11.677747079607798, "enthalpy_of_reaction_pred": -3.4906102948007174, "enthalpy_of_reaction_ref": -4.015570025629131, "enthalpy_of_reaction_abs_error": 0.5249597308284137 }, "003533": { "activation_energy_pred": 145.23190832990804, "activation_energy_ref": 148.5417382561136, "activation_energy_abs_error": 3.309829926205566, "enthalpy_of_reaction_pred": 108.13009890620015, "enthalpy_of_reaction_ref": 91.36692351731472, "enthalpy_of_reaction_abs_error": 16.76317538888543 }, "010918": { "activation_energy_pred": 135.1203985082102, "activation_energy_ref": 117.26497337745968, "activation_energy_abs_error": 17.85542513075052, "enthalpy_of_reaction_pred": 21.213902565767057, "enthalpy_of_reaction_ref": 22.441315216070507, "enthalpy_of_reaction_abs_error": 1.2274126503034495 }, "009835": { "activation_energy_pred": 97.30920699232956, "activation_energy_ref": 95.84207688408787, "activation_energy_abs_error": 1.4671301082416903, "enthalpy_of_reaction_pred": -31.798333782266127, "enthalpy_of_reaction_ref": -34.77613069509971, "enthalpy_of_reaction_abs_error": 2.9777969128335826 }, "006041": { "activation_energy_pred": 126.45017293727142, "activation_energy_ref": 111.84832415761775, "activation_energy_abs_error": 14.601848779653665, "enthalpy_of_reaction_pred": 53.64279820775846, "enthalpy_of_reaction_ref": 55.233892991556786, "enthalpy_of_reaction_abs_error": 1.5910947837983258 }, "007193": { "activation_energy_pred": 104.60570851177908, "activation_energy_ref": 89.54485946471686, "activation_energy_abs_error": 15.06084904706222, "enthalpy_of_reaction_pred": 68.6636825086025, "enthalpy_of_reaction_ref": 64.50462506432086, "enthalpy_of_reaction_abs_error": 4.159057444281643 }, "010124": { "activation_energy_pred": 90.68830746543244, "activation_energy_ref": 96.28772104397649, "activation_energy_abs_error": 5.599413578544045, "enthalpy_of_reaction_pred": 17.993533068016404, "enthalpy_of_reaction_ref": 20.24372685479466, "enthalpy_of_reaction_abs_error": 2.2501937867782544 }, "011056": { "activation_energy_pred": 120.34723493797355, "activation_energy_ref": 122.20347658536048, "activation_energy_abs_error": 1.8562416473869234, "enthalpy_of_reaction_pred": 40.24335868904018, "enthalpy_of_reaction_ref": 37.951342260086676, "enthalpy_of_reaction_abs_error": 2.2920164289535023 }, "009895": { "activation_energy_pred": 98.95317184086889, "activation_energy_ref": 80.16179466605536, "activation_energy_abs_error": 18.791377174813533, "enthalpy_of_reaction_pred": 75.68994323103107, "enthalpy_of_reaction_ref": 52.31178115136572, "enthalpy_of_reaction_abs_error": 23.378162079665344 }, "008947": { "activation_energy_pred": 104.89846937521361, "activation_energy_ref": 86.78197124510189, "activation_energy_abs_error": 18.116498130111722, "enthalpy_of_reaction_pred": 101.49793934609625, "enthalpy_of_reaction_ref": 77.67511947778985, "enthalpy_of_reaction_abs_error": 23.822819868306397 }, "010184": { "activation_energy_pred": 127.03569466414046, "activation_energy_ref": 101.66189985949313, "activation_energy_abs_error": 25.373794804647332, "enthalpy_of_reaction_pred": 86.70225570944604, "enthalpy_of_reaction_ref": 60.93231641984312, "enthalpy_of_reaction_abs_error": 25.769939289602917 }, "007133": { "activation_energy_pred": 92.33227231394267, "activation_energy_ref": 112.14766335944296, "activation_energy_abs_error": 19.81539104550029, "enthalpy_of_reaction_pred": 16.574768883670913, "enthalpy_of_reaction_ref": 20.316597456578165, "enthalpy_of_reaction_abs_error": 3.7418285729072522 }, "002441": { "activation_energy_pred": 119.90809364285087, "activation_energy_ref": 109.58166758809239, "activation_energy_abs_error": 10.326426054758485, "enthalpy_of_reaction_pred": 65.55591334291967, "enthalpy_of_reaction_ref": 60.09879724748316, "enthalpy_of_reaction_abs_error": 5.457116095436504 }, "003593": { "activation_energy_pred": 86.25185438108747, "activation_energy_ref": 75.54292124087806, "activation_energy_abs_error": 10.70893314020941, "enthalpy_of_reaction_pred": 51.72859256222728, "enthalpy_of_reaction_ref": 19.593297997518675, "enthalpy_of_reaction_abs_error": 32.1352945647086 }, "000316": { "activation_energy_pred": 100.03413502892363, "activation_energy_ref": 79.39735938969534, "activation_energy_abs_error": 20.63677563922829, "enthalpy_of_reaction_pred": 63.05618597051944, "enthalpy_of_reaction_ref": 65.86488652584376, "enthalpy_of_reaction_abs_error": 2.8087005553243216 }, "005664": { "activation_energy_pred": 121.99119978648378, "activation_energy_ref": 112.11070411957917, "activation_energy_abs_error": 9.880495666904608, "enthalpy_of_reaction_pred": 44.36453084353707, "enthalpy_of_reaction_ref": 46.89793369840481, "enthalpy_of_reaction_abs_error": 2.533402854867745 }, "000124": { "activation_energy_pred": 113.05073341855314, "activation_energy_ref": 86.83505371279898, "activation_energy_abs_error": 26.215679705754155, "enthalpy_of_reaction_pred": 87.53549816689338, "enthalpy_of_reaction_ref": 65.87956453667721, "enthalpy_of_reaction_abs_error": 21.65593363021617 }, "000918": { "activation_energy_pred": 104.51562824609573, "activation_energy_ref": 101.88094188529067, "activation_energy_abs_error": 2.6346863608050626, "enthalpy_of_reaction_pred": 86.61217544376268, "enthalpy_of_reaction_ref": 76.8457027739496, "enthalpy_of_reaction_abs_error": 9.766472669813083 }, "004584": { "activation_energy_pred": 94.43789852401824, "activation_energy_ref": 72.24176332075149, "activation_energy_abs_error": 22.19613520326675, "enthalpy_of_reaction_pred": 8.298644475027686, "enthalpy_of_reaction_ref": 11.068234903446864, "enthalpy_of_reaction_abs_error": 2.7695904284191784 }, "005456": { "activation_energy_pred": 113.3209742155741, "activation_energy_ref": 103.83865007513668, "activation_energy_abs_error": 9.482324140437413, "enthalpy_of_reaction_pred": 41.99992386964732, "enthalpy_of_reaction_ref": 39.26401622866979, "enthalpy_of_reaction_abs_error": 2.73590764097753 }, "011264": { "activation_energy_pred": 60.26369773465558, "activation_energy_ref": 53.485842298163334, "activation_energy_abs_error": 6.777855436492246, "enthalpy_of_reaction_pred": 18.556534728442784, "enthalpy_of_reaction_ref": 17.525750114087714, "enthalpy_of_reaction_abs_error": 1.0307846143550705 }, "007301": { "activation_energy_pred": 99.47113336846814, "activation_energy_ref": 87.71506957849488, "activation_energy_abs_error": 11.756063789973268, "enthalpy_of_reaction_pred": 77.06366728252033, "enthalpy_of_reaction_ref": 60.967720879561966, "enthalpy_of_reaction_abs_error": 16.09594640295836 }, "002673": { "activation_energy_pred": 144.60134647021187, "activation_energy_ref": 99.84518940380076, "activation_energy_abs_error": 44.756157066411106, "enthalpy_of_reaction_pred": 105.95691249685478, "enthalpy_of_reaction_ref": 70.44190588637139, "enthalpy_of_reaction_abs_error": 35.5150066104834 }, "008349": { "activation_energy_pred": 72.15429280337412, "activation_energy_ref": 70.10348683909979, "activation_energy_abs_error": 2.050805964274332, "enthalpy_of_reaction_pred": 11.14743287692545, "enthalpy_of_reaction_ref": 7.488870479952311, "enthalpy_of_reaction_abs_error": 3.6585623969731387 }, "001492": { "activation_energy_pred": 123.86036529918783, "activation_energy_ref": 120.56753748346819, "activation_energy_abs_error": 3.2928278157196473, "enthalpy_of_reaction_pred": 55.444403521192726, "enthalpy_of_reaction_ref": 51.94635554056731, "enthalpy_of_reaction_abs_error": 3.498047980625415 }, "000540": { "activation_energy_pred": 102.12850120579242, "activation_energy_ref": 60.280773168517044, "activation_energy_abs_error": 41.847728037275374, "enthalpy_of_reaction_pred": 63.61918763094582, "enthalpy_of_reaction_ref": 32.29868999874452, "enthalpy_of_reaction_abs_error": 31.320497632201295 }, "005032": { "activation_energy_pred": 72.87493492878275, "activation_energy_ref": 50.27116082800785, "activation_energy_abs_error": 22.6037741007749, "enthalpy_of_reaction_pred": 15.381205363519257, "enthalpy_of_reaction_ref": 17.413900005776668, "enthalpy_of_reaction_abs_error": 2.032694642257411 }, "007765": { "activation_energy_pred": 128.74721971192048, "activation_energy_ref": 146.03339378605597, "activation_energy_abs_error": 17.286174074135488, "enthalpy_of_reaction_pred": 89.29206334750052, "enthalpy_of_reaction_ref": 106.44541268833564, "enthalpy_of_reaction_abs_error": 17.15334934083512 }, "011600": { "activation_energy_pred": 81.79288123029983, "activation_energy_ref": 40.847003008122556, "activation_energy_abs_error": 40.94587822217727, "enthalpy_of_reaction_pred": 53.732878473441815, "enthalpy_of_reaction_ref": 25.08818277399405, "enthalpy_of_reaction_abs_error": 28.644695699447766 }, "002217": { "activation_energy_pred": 120.21211453946307, "activation_energy_ref": 88.7194170919829, "activation_energy_abs_error": 31.492697447480168, "enthalpy_of_reaction_pred": 15.707746326574124, "enthalpy_of_reaction_ref": 6.272335853864206, "enthalpy_of_reaction_abs_error": 9.435410472709918 }, "007557": { "activation_energy_pred": 83.8985074404045, "activation_energy_ref": 85.86135740045574, "activation_energy_abs_error": 1.9628499600512441, "enthalpy_of_reaction_pred": 20.414440207969164, "enthalpy_of_reaction_ref": 20.07641043307376, "enthalpy_of_reaction_abs_error": 0.33802977489540353 }, "006485": { "activation_energy_pred": 98.00732905129553, "activation_energy_ref": 82.04798083461355, "activation_energy_abs_error": 15.959348216681974, "enthalpy_of_reaction_pred": 74.3162191795127, "enthalpy_of_reaction_ref": 72.97717044915771, "enthalpy_of_reaction_abs_error": 1.339048730354989 }, "011432": { "activation_energy_pred": 95.14728061622009, "activation_energy_ref": 91.82192566295271, "activation_energy_abs_error": 3.3253549532673787, "enthalpy_of_reaction_pred": 102.73654299907503, "enthalpy_of_reaction_ref": 74.77585588415968, "enthalpy_of_reaction_abs_error": 27.960687114915345 }, "002819": { "activation_energy_pred": 124.56974739136058, "activation_energy_ref": 110.03259293030715, "activation_energy_abs_error": 14.537154461053433, "enthalpy_of_reaction_pred": 35.53666480764514, "enthalpy_of_reaction_ref": 33.826739329786506, "enthalpy_of_reaction_abs_error": 1.7099254778586328 }, "002025": { "activation_energy_pred": 124.35580676040263, "activation_energy_ref": 83.11888959340286, "activation_energy_abs_error": 41.236917166999774, "enthalpy_of_reaction_pred": 10.426790751545923, "enthalpy_of_reaction_ref": 9.577239691687282, "enthalpy_of_reaction_abs_error": 0.8495510598586407 }, "000772": { "activation_energy_pred": 122.45286114807823, "activation_energy_ref": 117.44804204339744, "activation_energy_abs_error": 5.0048191046807915, "enthalpy_of_reaction_pred": 29.7264876718109, "enthalpy_of_reaction_ref": 32.8388618058525, "enthalpy_of_reaction_abs_error": 3.112374134041602 }, "005200": { "activation_energy_pred": 125.63945054623764, "activation_energy_ref": 57.99097160313977, "activation_energy_abs_error": 67.64847894309787, "enthalpy_of_reaction_pred": 120.6850359342643, "enthalpy_of_reaction_ref": 43.93550324640819, "enthalpy_of_reaction_abs_error": 76.74953268785612 }, "001466": { "activation_energy_pred": 125.75205087833456, "activation_energy_ref": 101.57837960656616, "activation_energy_abs_error": 24.1736712717684, "enthalpy_of_reaction_pred": 109.8191038875666, "enthalpy_of_reaction_ref": 92.51942921249429, "enthalpy_of_reaction_abs_error": 17.29967467507231 }, "004928": { "activation_energy_pred": 99.20089257144718, "activation_energy_ref": 91.82236968862708, "activation_energy_abs_error": 7.378522882820107, "enthalpy_of_reaction_pred": 107.9161582752422, "enthalpy_of_reaction_ref": 76.44583530296222, "enthalpy_of_reaction_abs_error": 31.470322972279973 }, "004114": { "activation_energy_pred": 103.490965224104, "activation_energy_ref": 87.50455019780202, "activation_energy_abs_error": 15.986415026301984, "enthalpy_of_reaction_pred": 50.17470797940041, "enthalpy_of_reaction_ref": 40.33763777348213, "enthalpy_of_reaction_abs_error": 9.83707020591828 }, "007791": { "activation_energy_pred": 170.34178238603636, "activation_energy_ref": 134.3835921594291, "activation_energy_abs_error": 35.95819022660726, "enthalpy_of_reaction_pred": 76.61326595416176, "enthalpy_of_reaction_ref": 74.18505385349272, "enthalpy_of_reaction_abs_error": 2.428212100669043 }, "010726": { "activation_energy_pred": 61.93018264960847, "activation_energy_ref": 47.58144441471086, "activation_energy_abs_error": 14.34873823489761, "enthalpy_of_reaction_pred": 12.408556596346898, "enthalpy_of_reaction_ref": 13.681277944997419, "enthalpy_of_reaction_abs_error": 1.2727213486505207 }, "006643": { "activation_energy_pred": 90.05774560573627, "activation_energy_ref": 74.18230674255756, "activation_energy_abs_error": 15.875438863178715, "enthalpy_of_reaction_pred": 35.44658454199089, "enthalpy_of_reaction_ref": 22.600553520402173, "enthalpy_of_reaction_abs_error": 12.846031021588715 }, "003331": { "activation_energy_pred": 100.77729722071672, "activation_energy_ref": 82.21287262262194, "activation_energy_abs_error": 18.564424598094774, "enthalpy_of_reaction_pred": 93.31189520313637, "enthalpy_of_reaction_ref": 76.76631071747397, "enthalpy_of_reaction_abs_error": 16.545584485662403 }, "010514": { "activation_energy_pred": 91.31886932515772, "activation_energy_ref": 61.85251447671908, "activation_energy_abs_error": 29.46635484843864, "enthalpy_of_reaction_pred": 32.834256837522844, "enthalpy_of_reaction_ref": 35.51141150589683, "enthalpy_of_reaction_abs_error": 2.677154668373987 }, "006471": { "activation_energy_pred": 86.43201491242507, "activation_energy_ref": 67.43603308059392, "activation_energy_abs_error": 18.99598183183116, "enthalpy_of_reaction_pred": 25.312554653850384, "enthalpy_of_reaction_ref": 28.44566004385706, "enthalpy_of_reaction_abs_error": 3.1331053900066763 }, "003103": { "activation_energy_pred": 79.98001588365878, "activation_energy_ref": 54.22609543110593, "activation_energy_abs_error": 25.753920452552848, "enthalpy_of_reaction_pred": 40.491079419647576, "enthalpy_of_reaction_ref": 30.097890044067753, "enthalpy_of_reaction_abs_error": 10.393189375579823 }, "009439": { "activation_energy_pred": 177.84096450323705, "activation_energy_ref": 128.15482949503348, "activation_energy_abs_error": 49.686135008203564, "enthalpy_of_reaction_pred": -2.5898076380544808, "enthalpy_of_reaction_ref": -1.8849416919110809, "enthalpy_of_reaction_abs_error": 0.7048659461433999 }, "001654": { "activation_energy_pred": 71.05080954890582, "activation_energy_ref": 69.59887178821373, "activation_energy_abs_error": 1.4519377606920898, "enthalpy_of_reaction_pred": 73.12265565936104, "enthalpy_of_reaction_ref": 61.70378419465851, "enthalpy_of_reaction_abs_error": 11.418871464702534 }, "000786": { "activation_energy_pred": 104.26790751551744, "activation_energy_ref": 79.11231246846728, "activation_energy_abs_error": 25.155595047050156, "enthalpy_of_reaction_pred": 61.99774284884916, "enthalpy_of_reaction_ref": 48.004490014049225, "enthalpy_of_reaction_abs_error": 13.993252834799932 }, "004326": { "activation_energy_pred": 114.94241899767076, "activation_energy_ref": 101.94818993966328, "activation_energy_abs_error": 12.994229058007477, "enthalpy_of_reaction_pred": 75.9151438952249, "enthalpy_of_reaction_ref": 38.103133533208165, "enthalpy_of_reaction_abs_error": 37.812010362016736 }, "006015": { "activation_energy_pred": 99.67381396621931, "activation_energy_ref": 68.49828748003347, "activation_energy_abs_error": 31.175526486185845, "enthalpy_of_reaction_pred": 91.27382919230149, "enthalpy_of_reaction_ref": 65.15036548482021, "enthalpy_of_reaction_abs_error": 26.123463707481278 }, "009861": { "activation_energy_pred": 92.8051937087148, "activation_energy_ref": 70.88347914151382, "activation_energy_abs_error": 21.92171456720098, "enthalpy_of_reaction_pred": 63.64170769735938, "enthalpy_of_reaction_ref": 34.852238680876326, "enthalpy_of_reaction_abs_error": 28.789469016483054 }, "010170": { "activation_energy_pred": 71.38861054516747, "activation_energy_ref": 48.626130808494054, "activation_energy_abs_error": 22.762479736673413, "enthalpy_of_reaction_pred": 11.845554935891414, "enthalpy_of_reaction_ref": 14.18477998234448, "enthalpy_of_reaction_abs_error": 2.339225046453066 }, "006829": { "activation_energy_pred": 96.65612506621983, "activation_energy_ref": 99.73483609373216, "activation_energy_abs_error": 3.078711027512327, "enthalpy_of_reaction_pred": 0.7656822582066525, "enthalpy_of_reaction_ref": 0.6717880867654458, "enthalpy_of_reaction_abs_error": 0.09389417144120671 }, "003567": { "activation_energy_pred": 74.67654024218791, "activation_energy_ref": 73.4369929342065, "activation_energy_abs_error": 1.239547307981411, "enthalpy_of_reaction_pred": 0.22520066416473128, "enthalpy_of_reaction_ref": -0.569486915221205, "enthalpy_of_reaction_abs_error": 0.7946875793859363 }, "001230": { "activation_energy_pred": 99.78641429831623, "activation_energy_ref": 87.55353170301532, "activation_energy_abs_error": 12.232882595300907, "enthalpy_of_reaction_pred": 76.88350675118272, "enthalpy_of_reaction_ref": 75.07827879302204, "enthalpy_of_reaction_abs_error": 1.8052279581606854 }, "004742": { "activation_energy_pred": 133.54399385896977, "activation_energy_ref": 127.13854411616921, "activation_energy_abs_error": 6.405449742800556, "enthalpy_of_reaction_pred": 101.40785908041289, "enthalpy_of_reaction_ref": 101.86708710412495, "enthalpy_of_reaction_abs_error": 0.4592280237120576 }, "005690": { "activation_energy_pred": 79.46205435605953, "activation_energy_ref": 57.87267609423725, "activation_energy_abs_error": 21.589378261822276, "enthalpy_of_reaction_pred": 56.45780651003588, "enthalpy_of_reaction_ref": 45.57485938820173, "enthalpy_of_reaction_abs_error": 10.88294712183415 }, "001002": { "activation_energy_pred": 81.81540129671339, "activation_energy_ref": 56.69178293825826, "activation_energy_abs_error": 25.123618358455133, "enthalpy_of_reaction_pred": -15.696486293367343, "enthalpy_of_reaction_ref": -15.408666132658254, "enthalpy_of_reaction_abs_error": 0.28782016070908867 }, "004570": { "activation_energy_pred": 136.3590021612181, "activation_energy_ref": 88.84183370647952, "activation_energy_abs_error": 47.51716845473857, "enthalpy_of_reaction_pred": 86.89367627401953, "enthalpy_of_reaction_ref": 55.683077371591935, "enthalpy_of_reaction_abs_error": 31.21059890242759 }, "011290": { "activation_energy_pred": 70.48780788845033, "activation_energy_ref": 61.003515148186125, "activation_energy_abs_error": 9.484292740264209, "enthalpy_of_reaction_pred": 68.16824104738771, "enthalpy_of_reaction_ref": 54.312501725478796, "enthalpy_of_reaction_abs_error": 13.855739321908914 }, "006227": { "activation_energy_pred": 148.98149938852293, "activation_energy_ref": 146.04828979363083, "activation_energy_abs_error": 2.933209594892105, "enthalpy_of_reaction_pred": 104.12152708380017, "enthalpy_of_reaction_ref": 92.23689935720176, "enthalpy_of_reaction_abs_error": 11.88462772659841 }, "010342": { "activation_energy_pred": 126.49521307009854, "activation_energy_ref": 108.4237889687065, "activation_energy_abs_error": 18.07142410139204, "enthalpy_of_reaction_pred": 54.92644199359347, "enthalpy_of_reaction_ref": 54.302340464957524, "enthalpy_of_reaction_abs_error": 0.624101528635947 }, "002687": { "activation_energy_pred": 85.79019301952212, "activation_energy_ref": 85.43456575789605, "activation_energy_abs_error": 0.3556272616260685, "enthalpy_of_reaction_pred": -0.3040208966413047, "enthalpy_of_reaction_ref": 0.162204227730399, "enthalpy_of_reaction_abs_error": 0.4662251243717037 }, "003755": { "activation_energy_pred": 90.57570713333553, "activation_energy_ref": 91.98589030571748, "activation_energy_abs_error": 1.4101831723819487, "enthalpy_of_reaction_pred": 31.381712553527905, "enthalpy_of_reaction_ref": 27.16591777134454, "enthalpy_of_reaction_abs_error": 4.215794782183366 }, "007568": { "activation_energy_pred": 97.21912672664621, "activation_energy_ref": 98.86991703871172, "activation_energy_abs_error": 1.65079031206551, "enthalpy_of_reaction_pred": 12.99407832318684, "enthalpy_of_reaction_ref": 15.413756677560741, "enthalpy_of_reaction_abs_error": 2.4196783543739 }, "002826": { "activation_energy_pred": 127.06947476376081, "activation_energy_ref": 130.2408766708104, "activation_energy_abs_error": 3.171401907049585, "enthalpy_of_reaction_pred": 90.8346878971497, "enthalpy_of_reaction_ref": 96.75386518472806, "enthalpy_of_reaction_abs_error": 5.91917728757835 }, "008520": { "activation_energy_pred": 74.18109878100222, "activation_energy_ref": 69.35713475360535, "activation_energy_abs_error": 4.823964027396869, "enthalpy_of_reaction_pred": 23.330788809078513, "enthalpy_of_reaction_ref": 21.305304297042312, "enthalpy_of_reaction_abs_error": 2.0254845120362006 }, "006688": { "activation_energy_pred": 89.83254494154244, "activation_energy_ref": 79.41814865227207, "activation_energy_abs_error": 10.414396289270371, "enthalpy_of_reaction_pred": 10.043949622428045, "enthalpy_of_reaction_ref": 10.6659535918443, "enthalpy_of_reaction_abs_error": 0.6220039694162551 }, "008712": { "activation_energy_pred": 118.79335035514669, "activation_energy_ref": 88.6974908450211, "activation_energy_abs_error": 30.095859510125592, "enthalpy_of_reaction_pred": 97.9622889184684, "enthalpy_of_reaction_ref": 49.92303772360901, "enthalpy_of_reaction_abs_error": 48.03925119485939 }, "002228": { "activation_energy_pred": 105.06736987337354, "activation_energy_ref": 87.29713291008375, "activation_energy_abs_error": 17.77023696328979, "enthalpy_of_reaction_pred": 90.27168623672333, "enthalpy_of_reaction_ref": 68.1349047262047, "enthalpy_of_reaction_abs_error": 22.13678151051863 }, "005831": { "activation_energy_pred": 96.76872539831675, "activation_energy_ref": 75.53703582979506, "activation_energy_abs_error": 21.231689568521688, "enthalpy_of_reaction_pred": 71.02828948249226, "enthalpy_of_reaction_ref": 44.90163650113391, "enthalpy_of_reaction_abs_error": 26.126652981358347 }, "010389": { "activation_energy_pred": 98.32260998114361, "activation_energy_ref": 71.73325545221451, "activation_energy_abs_error": 26.589354528929107, "enthalpy_of_reaction_pred": 57.76397036225535, "enthalpy_of_reaction_ref": 25.80067062168382, "enthalpy_of_reaction_abs_error": 31.96329974057153 }, "008376": { "activation_energy_pred": 59.63313587495941, "activation_energy_ref": 62.41865827253787, "activation_energy_abs_error": 2.785522397578461, "enthalpy_of_reaction_pred": 33.1044976345147, "enthalpy_of_reaction_ref": 28.089174936787458, "enthalpy_of_reaction_abs_error": 5.0153226977272425 }, "000927": { "activation_energy_pred": 87.97463946207426, "activation_energy_ref": 74.81203142754384, "activation_energy_abs_error": 13.162608034530422, "enthalpy_of_reaction_pred": 61.25458065708517, "enthalpy_of_reaction_ref": 54.98637634390616, "enthalpy_of_reaction_abs_error": 6.268204313179012 }, "005469": { "activation_energy_pred": 97.714568187861, "activation_energy_ref": 89.042290847603, "activation_energy_abs_error": 8.672277340258006, "enthalpy_of_reaction_pred": -10.280410319828661, "enthalpy_of_reaction_ref": -16.1396031974582, "enthalpy_of_reaction_abs_error": 5.859192877629539 }, "000329": { "activation_energy_pred": 98.31134994793683, "activation_energy_ref": 89.43814119137824, "activation_energy_abs_error": 8.873208756558597, "enthalpy_of_reaction_pred": 58.03421115927631, "enthalpy_of_reaction_ref": 65.19019043483422, "enthalpy_of_reaction_abs_error": 7.155979275557911 }, "004789": { "activation_energy_pred": 129.85070296641788, "activation_energy_ref": 125.12400521920063, "activation_energy_abs_error": 4.726697747217258, "enthalpy_of_reaction_pred": 72.07547257092665, "enthalpy_of_reaction_ref": 67.62707902328111, "enthalpy_of_reaction_abs_error": 4.448393547645537 }, "011069": { "activation_energy_pred": 83.36928587956936, "activation_energy_ref": 59.24377583630849, "activation_energy_abs_error": 24.125510043260874, "enthalpy_of_reaction_pred": 40.62619981812895, "enthalpy_of_reaction_ref": 7.1349314924445935, "enthalpy_of_reaction_abs_error": 33.49126832568436 }, "008978": { "activation_energy_pred": 132.9134319992736, "activation_energy_ref": 116.13793546703528, "activation_energy_abs_error": 16.77549653223832, "enthalpy_of_reaction_pred": 107.46575694688363, "enthalpy_of_reaction_ref": 94.42847435813746, "enthalpy_of_reaction_abs_error": 13.037282588746166 }, "009096": { "activation_energy_pred": 132.75579153432045, "activation_energy_ref": 130.48905891773757, "activation_energy_abs_error": 2.2667326165828854, "enthalpy_of_reaction_pred": 38.419233309163246, "enthalpy_of_reaction_ref": 40.376094250939786, "enthalpy_of_reaction_abs_error": 1.9568609417765401 }, "011855": { "activation_energy_pred": 99.58373370056506, "activation_energy_ref": 89.52627345049405, "activation_energy_abs_error": 10.057460250071017, "enthalpy_of_reaction_pred": 10.246630220208317, "enthalpy_of_reaction_ref": 8.069875017361483, "enthalpy_of_reaction_abs_error": 2.1767552028468344 }, "010987": { "activation_energy_pred": 156.62706193744089, "activation_energy_ref": 106.57490691912244, "activation_energy_abs_error": 50.052155018318444, "enthalpy_of_reaction_pred": 82.15320229300414, "enthalpy_of_reaction_ref": 59.709735426469706, "enthalpy_of_reaction_abs_error": 22.443466866534436 }, "008144": { "activation_energy_pred": 54.90392192717991, "activation_energy_ref": 53.93115544694592, "activation_energy_abs_error": 0.9727664802339859, "enthalpy_of_reaction_pred": -27.15920010014088, "enthalpy_of_reaction_ref": -34.918640224961564, "enthalpy_of_reaction_abs_error": 7.759440124820685 }, "007930": { "activation_energy_pred": 101.1601383498346, "activation_energy_ref": 85.9526059970085, "activation_energy_abs_error": 15.207532352826092, "enthalpy_of_reaction_pred": 52.13395375775872, "enthalpy_of_reaction_ref": 45.62026948615676, "enthalpy_of_reaction_abs_error": 6.51368427160196 }, "006218": { "activation_energy_pred": 120.2571546723193, "activation_energy_ref": 111.81422824322362, "activation_energy_abs_error": 8.442926429095678, "enthalpy_of_reaction_pred": 11.665394404553808, "enthalpy_of_reaction_ref": 16.348983711272012, "enthalpy_of_reaction_abs_error": 4.683589306718204 }, "009250": { "activation_energy_pred": 88.90922221841174, "activation_energy_ref": 64.5941484492214, "activation_energy_abs_error": 24.31507376919035, "enthalpy_of_reaction_pred": 9.548508161242353, "enthalpy_of_reaction_ref": 5.41166817539488, "enthalpy_of_reaction_abs_error": 4.136839985847473 }, "008382": { "activation_energy_pred": 134.06195538656902, "activation_energy_ref": 141.28252399884514, "activation_energy_abs_error": 7.220568612276111, "enthalpy_of_reaction_pred": 87.5805382997496, "enthalpy_of_reaction_ref": 67.67115541259409, "enthalpy_of_reaction_abs_error": 19.909382887155516 }, "001801": { "activation_energy_pred": 101.40785908041289, "activation_energy_ref": 82.81928872008575, "activation_energy_abs_error": 18.58857036032714, "enthalpy_of_reaction_pred": 66.6368765309744, "enthalpy_of_reaction_ref": 68.01367705388111, "enthalpy_of_reaction_abs_error": 1.3768005229067057 }, "006816": { "activation_energy_pred": 127.77885685593355, "activation_energy_ref": 112.63865342317149, "activation_energy_abs_error": 15.140203432762064, "enthalpy_of_reaction_pred": 33.41977856436279, "enthalpy_of_reaction_ref": 34.40575924309087, "enthalpy_of_reaction_abs_error": 0.9859806787280831 }, "009062": { "activation_energy_pred": 231.95668410576764, "activation_energy_ref": 203.7290415574389, "activation_energy_abs_error": 28.22764254832873, "enthalpy_of_reaction_pred": 192.52404780779034, "enthalpy_of_reaction_ref": 176.72487808961887, "enthalpy_of_reaction_abs_error": 15.79916971817147 }, "010973": { "activation_energy_pred": 102.2636216043029, "activation_energy_ref": 92.58068040999933, "activation_energy_abs_error": 9.682941194303567, "enthalpy_of_reaction_pred": 79.78859531908529, "enthalpy_of_reaction_ref": 77.06442891148617, "enthalpy_of_reaction_abs_error": 2.724166407599114 }, "003558": { "activation_energy_pred": 118.09522829618072, "activation_energy_ref": 74.94901542289881, "activation_energy_abs_error": 43.14621287328191, "enthalpy_of_reaction_pred": 97.52314762328751, "enthalpy_of_reaction_ref": 68.57009853204363, "enthalpy_of_reaction_abs_error": 28.953049091243884 }, "004319": { "activation_energy_pred": 140.61529471422546, "activation_energy_ref": 116.46885276431567, "activation_energy_abs_error": 24.146441949909786, "enthalpy_of_reaction_pred": 119.55903261338244, "enthalpy_of_reaction_ref": 80.57841852187994, "enthalpy_of_reaction_abs_error": 38.9806140915025 }, "003900": { "activation_energy_pred": 117.66734703423572, "activation_energy_ref": 107.10233212684398, "activation_energy_abs_error": 10.565014907391742, "enthalpy_of_reaction_pred": 87.1526570378046, "enthalpy_of_reaction_ref": 75.33212017122423, "enthalpy_of_reaction_abs_error": 11.820536866580369 }, "009406": { "activation_energy_pred": 103.02930386253865, "activation_energy_ref": 87.53369499975815, "activation_energy_abs_error": 15.4956088627805, "enthalpy_of_reaction_pred": 14.593003038899042, "enthalpy_of_reaction_ref": 15.387465600360883, "enthalpy_of_reaction_abs_error": 0.7944625614618417 }, "010719": { "activation_energy_pred": 112.21749096107669, "activation_energy_ref": 72.87269809492864, "activation_energy_abs_error": 39.344792866148055, "enthalpy_of_reaction_pred": 59.13769441374461, "enthalpy_of_reaction_ref": 23.178077576623764, "enthalpy_of_reaction_abs_error": 35.95961683712085 }, "009634": { "activation_energy_pred": 121.24803759471979, "activation_energy_ref": 78.26155705476413, "activation_energy_abs_error": 42.986480539955664, "enthalpy_of_reaction_pred": 105.52903123493888, "enthalpy_of_reaction_ref": 70.21626472022035, "enthalpy_of_reaction_abs_error": 35.31276651471853 }, "001459": { "activation_energy_pred": 101.04753801773768, "activation_energy_ref": 71.57229036738863, "activation_energy_abs_error": 29.475247650349047, "enthalpy_of_reaction_pred": 93.25559503710247, "enthalpy_of_reaction_ref": 60.60496902381419, "enthalpy_of_reaction_abs_error": 32.650626013288274 }, "004917": { "activation_energy_pred": 108.95208133046981, "activation_energy_ref": 91.82288851344492, "activation_energy_abs_error": 17.129192817024887, "enthalpy_of_reaction_pred": 64.90283141678083, "enthalpy_of_reaction_ref": 58.490038717514835, "enthalpy_of_reaction_abs_error": 6.412792699265992 }, "001005": { "activation_energy_pred": 74.85670077355462, "activation_energy_ref": 53.10657721746247, "activation_energy_abs_error": 21.75012355609215, "enthalpy_of_reaction_pred": 8.37746470750426, "enthalpy_of_reaction_ref": 7.817946350725833, "enthalpy_of_reaction_abs_error": 0.5595183567784261 }, "004577": { "activation_energy_pred": 57.583809830917744, "activation_energy_ref": 40.078951081086416, "activation_energy_abs_error": 17.504858749831328, "enthalpy_of_reaction_pred": -2.465947272750782, "enthalpy_of_reaction_ref": 4.479816075734561, "enthalpy_of_reaction_abs_error": 6.945763348485343 }, "001839": { "activation_energy_pred": 90.73334759828867, "activation_energy_ref": 76.74592255894095, "activation_energy_abs_error": 13.987425039347727, "enthalpy_of_reaction_pred": 6.530819261242868, "enthalpy_of_reaction_ref": 6.022146329720272, "enthalpy_of_reaction_abs_error": 0.5086729315225966 }, "006220": { "activation_energy_pred": 97.9622889184684, "activation_energy_ref": 100.3055612105527, "activation_energy_abs_error": 2.3432722920842934, "enthalpy_of_reaction_pred": 79.540874588507, "enthalpy_of_reaction_ref": 86.89708590859664, "enthalpy_of_reaction_abs_error": 7.356211320089642 }, "011297": { "activation_energy_pred": 90.84594793035649, "activation_energy_ref": 72.63530687705497, "activation_energy_abs_error": 18.210641053301515, "enthalpy_of_reaction_pred": 86.00413365048007, "enthalpy_of_reaction_ref": 67.6645687596465, "enthalpy_of_reaction_abs_error": 18.33956489083357 }, "010345": { "activation_energy_pred": 65.64599360857392, "activation_energy_ref": 49.26672144711483, "activation_energy_abs_error": 16.379272161459085, "enthalpy_of_reaction_pred": 13.894880979903974, "enthalpy_of_reaction_ref": 15.775156501476886, "enthalpy_of_reaction_abs_error": 1.8802755215729121 }, "009268": { "activation_energy_pred": 108.67058050024207, "activation_energy_ref": 92.60101886984194, "activation_energy_abs_error": 16.06956163040013, "enthalpy_of_reaction_pred": -14.863243835890898, "enthalpy_of_reaction_ref": -16.3569079634035, "enthalpy_of_reaction_abs_error": 1.4936641275126021 }, "002680": { "activation_energy_pred": 126.59655336898868, "activation_energy_ref": 123.87390806191252, "activation_energy_abs_error": 2.7226453070761636, "enthalpy_of_reaction_pred": 90.99232836207375, "enthalpy_of_reaction_ref": 70.30479889913113, "enthalpy_of_reaction_abs_error": 20.68752946294262 }, "003752": { "activation_energy_pred": 124.38958686002297, "activation_energy_ref": 127.78021494965651, "activation_energy_abs_error": 3.3906280896335375, "enthalpy_of_reaction_pred": 77.64918900938937, "enthalpy_of_reaction_ref": 69.2682212452055, "enthalpy_of_reaction_abs_error": 8.380967764183879 }, "009866": { "activation_energy_pred": 89.35962354677031, "activation_energy_ref": 127.40935441674083, "activation_energy_abs_error": 38.04973086997052, "enthalpy_of_reaction_pred": 37.94631191439112, "enthalpy_of_reaction_ref": 39.365172697464004, "enthalpy_of_reaction_abs_error": 1.418860783072887 }, "006012": { "activation_energy_pred": 105.95691249685478, "activation_energy_ref": 94.65559927042341, "activation_energy_abs_error": 11.301313226431375, "enthalpy_of_reaction_pred": 35.8069056046661, "enthalpy_of_reaction_ref": 37.50311470642919, "enthalpy_of_reaction_abs_error": 1.6962091017630883 }, "010177": { "activation_energy_pred": 104.2228673826612, "activation_energy_ref": 99.34232604553108, "activation_energy_abs_error": 4.880541337130126, "enthalpy_of_reaction_pred": 17.91471283553983, "enthalpy_of_reaction_ref": 20.97137426410336, "enthalpy_of_reaction_abs_error": 3.0566614285635296 }, "011899": { "activation_energy_pred": 84.58536946613458, "activation_energy_ref": 79.73800760152517, "activation_energy_abs_error": 4.847361864609411, "enthalpy_of_reaction_pred": 25.515235251630656, "enthalpy_of_reaction_ref": 28.50960074691102, "enthalpy_of_reaction_abs_error": 2.9943654952803627 }, "008188": { "activation_energy_pred": 98.75049124308862, "activation_energy_ref": 76.89664374018321, "activation_energy_abs_error": 21.85384750290541, "enthalpy_of_reaction_pred": -11.01231247841497, "enthalpy_of_reaction_ref": -14.920492080360418, "enthalpy_of_reaction_abs_error": 3.9081796019454487 }, "003560": { "activation_energy_pred": 98.25504978187382, "activation_energy_ref": 102.37700636690715, "activation_energy_abs_error": 4.121956585033331, "enthalpy_of_reaction_pred": -0.20268059778027236, "enthalpy_of_reaction_ref": 1.4866443122446071, "enthalpy_of_reaction_abs_error": 1.6893249100248795 }, "001237": { "activation_energy_pred": 66.0851349037257, "activation_energy_ref": 55.79322291328572, "activation_energy_abs_error": 10.291911990439985, "enthalpy_of_reaction_pred": 22.880387480719946, "enthalpy_of_reaction_ref": 24.05207299112226, "enthalpy_of_reaction_abs_error": 1.1716855104023125 }, "004745": { "activation_energy_pred": 72.91997506160988, "activation_energy_ref": 44.33616031255224, "activation_energy_abs_error": 28.583814749057638, "enthalpy_of_reaction_pred": -2.409647106716875, "enthalpy_of_reaction_ref": -2.7938049200747628, "enthalpy_of_reaction_abs_error": 0.3841578133578878 }, "005697": { "activation_energy_pred": 111.33920837077312, "activation_energy_ref": 77.23734585510101, "activation_energy_abs_error": 34.10186251567211, "enthalpy_of_reaction_pred": 99.67381396621931, "enthalpy_of_reaction_ref": 70.4468873073929, "enthalpy_of_reaction_abs_error": 29.226926658826414 }, "010513": { "activation_energy_pred": 96.67864513263339, "activation_energy_ref": 67.09623934837873, "activation_energy_abs_error": 29.58240578425466, "enthalpy_of_reaction_pred": 72.76233459668583, "enthalpy_of_reaction_ref": 54.13510267014499, "enthalpy_of_reaction_abs_error": 18.627231926540844 }, "003938": { "activation_energy_pred": 99.44861330202548, "activation_energy_ref": 88.98705784228514, "activation_energy_abs_error": 10.461555459740339, "enthalpy_of_reaction_pred": 55.80472458389704, "enthalpy_of_reaction_ref": 17.389460206934018, "enthalpy_of_reaction_abs_error": 38.41526437696302 }, "006476": { "activation_energy_pred": 108.5917602677655, "activation_energy_ref": 88.66344776697224, "activation_energy_abs_error": 19.928312500793254, "enthalpy_of_reaction_pred": 54.85888179432368, "enthalpy_of_reaction_ref": 19.205083753506187, "enthalpy_of_reaction_abs_error": 35.65379804081749 }, "003104": { "activation_energy_pred": 86.06043381654308, "activation_energy_ref": 69.94311255443608, "activation_energy_abs_error": 16.117321262106998, "enthalpy_of_reaction_pred": -12.397296563111013, "enthalpy_of_reaction_ref": -9.790353259217227, "enthalpy_of_reaction_abs_error": 2.606943303893786 }, "001653": { "activation_energy_pred": 68.93392330562347, "activation_energy_ref": 57.928815035062144, "activation_energy_abs_error": 11.005108270561323, "enthalpy_of_reaction_pred": 20.425700241175946, "enthalpy_of_reaction_ref": 13.166222580126487, "enthalpy_of_reaction_abs_error": 7.259477661049459 }, "000781": { "activation_energy_pred": 89.1794630154327, "activation_energy_ref": 68.52819382739835, "activation_energy_abs_error": 20.651269188034348, "enthalpy_of_reaction_pred": 42.247644600254716, "enthalpy_of_reaction_ref": 41.61721827412839, "enthalpy_of_reaction_abs_error": 0.6304263261263259 }, "004321": { "activation_energy_pred": 110.6185662453936, "activation_energy_ref": 108.06478039504145, "activation_energy_abs_error": 2.553785850352142, "enthalpy_of_reaction_pred": 73.34785632355488, "enthalpy_of_reaction_ref": 40.12787824397674, "enthalpy_of_reaction_abs_error": 33.21997807957814 }, "001461": { "activation_energy_pred": 90.84594793035649, "activation_energy_ref": 58.97944337857189, "activation_energy_abs_error": 31.8665045517846, "enthalpy_of_reaction_pred": 17.779592437058454, "enthalpy_of_reaction_ref": 18.029789111373248, "enthalpy_of_reaction_abs_error": 0.2501966743147932 }, "004113": { "activation_energy_pred": 106.90275528642815, "activation_energy_ref": 86.04120480944403, "activation_energy_abs_error": 20.86155047698412, "enthalpy_of_reaction_pred": 89.21324311505305, "enthalpy_of_reaction_ref": 82.43901027427637, "enthalpy_of_reaction_abs_error": 6.774232840776676 }, "010721": { "activation_energy_pred": 69.20416410261532, "activation_energy_ref": 83.25543715598178, "activation_energy_abs_error": 14.051273053366458, "enthalpy_of_reaction_pred": 52.33663435550989, "enthalpy_of_reaction_ref": 44.18914946913719, "enthalpy_of_reaction_abs_error": 8.147484886372695 }, "007796": { "activation_energy_pred": 90.93602819603984, "activation_energy_ref": 59.85692040374852, "activation_energy_abs_error": 31.079107792291325, "enthalpy_of_reaction_pred": 65.87119427276775, "enthalpy_of_reaction_ref": 37.072966704145074, "enthalpy_of_reaction_abs_error": 28.79822756862268 }, "006644": { "activation_energy_pred": 98.09740931697888, "activation_energy_ref": 89.18381481114193, "activation_energy_abs_error": 8.913594505836954, "enthalpy_of_reaction_pred": 54.92644199359347, "enthalpy_of_reaction_ref": 41.8544117010606, "enthalpy_of_reaction_abs_error": 13.072030292532872 }, "003336": { "activation_energy_pred": 66.15269510296639, "activation_energy_ref": 64.96709783549886, "activation_energy_abs_error": 1.1855972674675286, "enthalpy_of_reaction_pred": 52.07765359169571, "enthalpy_of_reaction_ref": 44.52109638391994, "enthalpy_of_reaction_abs_error": 7.556557207775768 }, "007550": { "activation_energy_pred": 99.40357316919835, "activation_energy_ref": 89.87234259097022, "activation_energy_abs_error": 9.531230578228133, "enthalpy_of_reaction_pred": 22.384946019534254, "enthalpy_of_reaction_ref": 22.744006196939154, "enthalpy_of_reaction_abs_error": 0.35906017740489915 }, "011435": { "activation_energy_pred": 124.3107666275755, "activation_energy_ref": 126.39799912873423, "activation_energy_abs_error": 2.0872325011587236, "enthalpy_of_reaction_pred": 90.5982271997782, "enthalpy_of_reaction_ref": 89.24049635941628, "enthalpy_of_reaction_abs_error": 1.35773084036191 }, "006482": { "activation_energy_pred": 108.47915993566858, "activation_energy_ref": 94.8535993983096, "activation_energy_abs_error": 13.625560537358979, "enthalpy_of_reaction_pred": 27.83480209269328, "enthalpy_of_reaction_ref": 27.46945526250056, "enthalpy_of_reaction_abs_error": 0.3653468301927205 }, "008518": { "activation_energy_pred": 83.279205613886, "activation_energy_ref": 81.13688655939768, "activation_energy_abs_error": 2.1423190544883255, "enthalpy_of_reaction_pred": 37.270709921838716, "enthalpy_of_reaction_ref": 38.1535911289684, "enthalpy_of_reaction_abs_error": 0.8828812071296852 }, "002022": { "activation_energy_pred": 114.13169660660787, "activation_energy_ref": 107.62637066602474, "activation_energy_abs_error": 6.505325940583134, "enthalpy_of_reaction_pred": 99.93279473003349, "enthalpy_of_reaction_ref": 55.119971537264064, "enthalpy_of_reaction_abs_error": 44.81282319276943 }, "000775": { "activation_energy_pred": 68.2358012466284, "activation_energy_ref": 41.17140920468955, "activation_energy_abs_error": 27.064392041938845, "enthalpy_of_reaction_pred": -49.994547448062804, "enthalpy_of_reaction_ref": -43.90775659822975, "enthalpy_of_reaction_abs_error": 6.086790849833051 }, "005207": { "activation_energy_pred": 60.488898398849415, "activation_energy_ref": 61.07317032877472, "activation_energy_abs_error": 0.5842719299253076, "enthalpy_of_reaction_pred": 21.56296359526459, "enthalpy_of_reaction_ref": 22.10551871905045, "enthalpy_of_reaction_abs_error": 0.5425551237858599 }, "001495": { "activation_energy_pred": 92.1295917161915, "activation_energy_ref": 73.18683484822395, "activation_energy_abs_error": 18.942756867967546, "enthalpy_of_reaction_pred": 83.95480760643841, "enthalpy_of_reaction_ref": 68.85456557176076, "enthalpy_of_reaction_abs_error": 15.100242034677649 }, "005809": { "activation_energy_pred": 67.2561783574638, "activation_energy_ref": 54.45601131717558, "activation_energy_abs_error": 12.800167040288216, "enthalpy_of_reaction_pred": -25.853036247892305, "enthalpy_of_reaction_ref": -24.412443887791596, "enthalpy_of_reaction_abs_error": 1.440592360100709 }, "000547": { "activation_energy_pred": 127.28341539471876, "activation_energy_ref": 109.62785523294588, "activation_energy_abs_error": 17.655560161772883, "enthalpy_of_reaction_pred": 94.71939935424598, "enthalpy_of_reaction_ref": 82.71053066450986, "enthalpy_of_reaction_abs_error": 12.008868689736119 }, "005035": { "activation_energy_pred": 74.74410044148681, "activation_energy_ref": 49.898486541816965, "activation_energy_abs_error": 24.845613899669843, "enthalpy_of_reaction_pred": 59.01383404847002, "enthalpy_of_reaction_ref": 20.647393017046852, "enthalpy_of_reaction_abs_error": 38.366441031423165 }, "007762": { "activation_energy_pred": 100.52957649010932, "activation_energy_ref": 68.88483468245249, "activation_energy_abs_error": 31.64474180765683, "enthalpy_of_reaction_pred": 49.83690698310966, "enthalpy_of_reaction_ref": 12.703184987680288, "enthalpy_of_reaction_abs_error": 37.13372199542937 }, "011607": { "activation_energy_pred": 75.82506362954155, "activation_energy_ref": 55.55593711696565, "activation_energy_abs_error": 20.269126512575895, "enthalpy_of_reaction_pred": -2.8375283686618786, "enthalpy_of_reaction_ref": -1.9388224771537352, "enthalpy_of_reaction_abs_error": 0.8987058915081434 }, "002210": { "activation_energy_pred": 55.917324915964855, "activation_energy_ref": 49.90228862155345, "activation_energy_abs_error": 6.015036294411402, "enthalpy_of_reaction_pred": -22.2948657538509, "enthalpy_of_reaction_ref": -22.19588403328089, "enthalpy_of_reaction_abs_error": 0.0989817205700092 }, "000123": { "activation_energy_pred": 110.68612644463428, "activation_energy_ref": 105.39845571428305, "activation_energy_abs_error": 5.287670730351238, "enthalpy_of_reaction_pred": 40.89644061514991, "enthalpy_of_reaction_ref": 38.84486934548477, "enthalpy_of_reaction_abs_error": 2.0515712696651462 }, "004583": { "activation_energy_pred": 88.48134095646674, "activation_energy_ref": 77.02142468478996, "activation_energy_abs_error": 11.459916271676775, "enthalpy_of_reaction_pred": -6.035377800028073, "enthalpy_of_reaction_ref": -0.8835428452875931, "enthalpy_of_reaction_abs_error": 5.15183495474048 }, "005451": { "activation_energy_pred": 131.58474808061146, "activation_energy_ref": 105.0159081944148, "activation_energy_abs_error": 26.568839886196656, "enthalpy_of_reaction_pred": 95.23736088187434, "enthalpy_of_reaction_ref": 63.718400275334716, "enthalpy_of_reaction_abs_error": 31.518960606539622 }, "011263": { "activation_energy_pred": 107.98371847448288, "activation_energy_ref": 80.30316376022529, "activation_energy_abs_error": 27.680554714257596, "enthalpy_of_reaction_pred": 19.705058115767315, "enthalpy_of_reaction_ref": 20.694058510358445, "enthalpy_of_reaction_abs_error": 0.9890003945911303 }, "007306": { "activation_energy_pred": 90.86846799677005, "activation_energy_ref": 90.09027781561599, "activation_energy_abs_error": 0.7781901811540592, "enthalpy_of_reaction_pred": 4.436453084344976, "enthalpy_of_reaction_ref": 4.910977756837383, "enthalpy_of_reaction_abs_error": 0.47452467249240726 }, "002674": { "activation_energy_pred": 84.03362783888588, "activation_energy_ref": 84.02714871818898, "activation_energy_abs_error": 0.0064791206968948245, "enthalpy_of_reaction_pred": -1.2498636862146668, "enthalpy_of_reaction_ref": 0.8472815841669217, "enthalpy_of_reaction_abs_error": 2.0971452703815885 }, "009892": { "activation_energy_pred": 118.297908893961, "activation_energy_ref": 112.21067961561494, "activation_energy_abs_error": 6.087229278346058, "enthalpy_of_reaction_pred": 74.02345831610728, "enthalpy_of_reaction_ref": 57.85755098293885, "enthalpy_of_reaction_abs_error": 16.165907333168434 }, "011051": { "activation_energy_pred": 96.58856486697914, "activation_energy_ref": 95.73093661438907, "activation_energy_abs_error": 0.8576282525900751, "enthalpy_of_reaction_pred": 82.98644475048059, "enthalpy_of_reaction_ref": 75.70800372899976, "enthalpy_of_reaction_abs_error": 7.27844102148083 }, "007134": { "activation_energy_pred": 123.34240377158858, "activation_energy_ref": 118.86037229391513, "activation_energy_abs_error": 4.482031477673445, "enthalpy_of_reaction_pred": 1.914205645531183, "enthalpy_of_reaction_ref": 2.0856593121716287, "enthalpy_of_reaction_abs_error": 0.1714536666404456 }, "010183": { "activation_energy_pred": 98.41269024682697, "activation_energy_ref": 98.93019032548182, "activation_energy_abs_error": 0.517500078654848, "enthalpy_of_reaction_pred": 86.58965537734912, "enthalpy_of_reaction_ref": 74.36006900039501, "enthalpy_of_reaction_abs_error": 12.229586376954103 }, "008940": { "activation_energy_pred": 103.47970519089722, "activation_energy_ref": 88.19471973064356, "activation_energy_abs_error": 15.284985460253665, "enthalpy_of_reaction_pred": 24.344191797921667, "enthalpy_of_reaction_ref": 25.84461416734848, "enthalpy_of_reaction_abs_error": 1.5004223694268148 }, "002446": { "activation_energy_pred": 69.64330539779621, "activation_energy_ref": 71.37745533441193, "activation_energy_abs_error": 1.7341499366157223, "enthalpy_of_reaction_pred": 53.609018108138116, "enthalpy_of_reaction_ref": 43.268136654020054, "enthalpy_of_reaction_abs_error": 10.340881454118062 }, "007908": { "activation_energy_pred": 67.3800387227675, "activation_energy_ref": 61.295523470966145, "activation_energy_abs_error": 6.084515251801349, "enthalpy_of_reaction_pred": 29.546327140473295, "enthalpy_of_reaction_ref": 27.860403251455864, "enthalpy_of_reaction_abs_error": 1.685923889017431 }, "003594": { "activation_energy_pred": 117.58852680178825, "activation_energy_ref": 116.95879564023926, "activation_energy_abs_error": 0.6297311615489889, "enthalpy_of_reaction_pred": -2.882568501518108, "enthalpy_of_reaction_ref": -4.791730316064786, "enthalpy_of_reaction_abs_error": 1.9091618145466782 }, "000311": { "activation_energy_pred": 124.22068636189215, "activation_energy_ref": 97.10692409024341, "activation_energy_abs_error": 27.11376227164874, "enthalpy_of_reaction_pred": 90.54192703371518, "enthalpy_of_reaction_ref": 57.96149095814326, "enthalpy_of_reaction_abs_error": 32.580436075571924 }, "005663": { "activation_energy_pred": 56.795607506268425, "activation_energy_ref": 44.966686829109676, "activation_energy_abs_error": 11.828920677158749, "enthalpy_of_reaction_pred": 12.138315799325937, "enthalpy_of_reaction_ref": 11.166965106967837, "enthalpy_of_reaction_abs_error": 0.9713506923581008 }, "003309": { "activation_energy_pred": 105.517771201703, "activation_energy_ref": 75.40561991400318, "activation_energy_abs_error": 30.112151287699817, "enthalpy_of_reaction_pred": 6.418218929145951, "enthalpy_of_reaction_ref": 8.148699052311713, "enthalpy_of_reaction_abs_error": 1.730480123165762 }, "009633": { "activation_energy_pred": 75.64490309820394, "activation_energy_ref": 77.48637342001894, "activation_energy_abs_error": 1.8414703218149953, "enthalpy_of_reaction_pred": -20.62838083889801, "enthalpy_of_reaction_ref": -16.423388510913355, "enthalpy_of_reaction_abs_error": 4.204992327984655 }, "004910": { "activation_energy_pred": 96.91510583003401, "activation_energy_ref": 85.8320838335203, "activation_energy_abs_error": 11.083021996513708, "enthalpy_of_reaction_pred": 56.68300717420061, "enthalpy_of_reaction_ref": 48.48389775925898, "enthalpy_of_reaction_abs_error": 8.199109414941631 }, "003907": { "activation_energy_pred": 93.24433500389569, "activation_energy_ref": 92.91681952722138, "activation_energy_abs_error": 0.32751547667430714, "enthalpy_of_reaction_pred": 78.9891329612874, "enthalpy_of_reaction_ref": 80.57361487433081, "enthalpy_of_reaction_abs_error": 1.584481913043419 }, "006449": { "activation_energy_pred": 133.36383332760306, "activation_energy_ref": 117.8181707120093, "activation_energy_abs_error": 15.545662615593756, "enthalpy_of_reaction_pred": 82.69368388701696, "enthalpy_of_reaction_ref": 64.44448976684362, "enthalpy_of_reaction_abs_error": 18.249194120173343 }, "009401": { "activation_energy_pred": 114.73973839991959, "activation_energy_ref": 92.52069276556722, "activation_energy_abs_error": 22.21904563435237, "enthalpy_of_reaction_pred": 20.33561997549259, "enthalpy_of_reaction_ref": 19.855688125186134, "enthalpy_of_reaction_abs_error": 0.4799318503064569 }, "001208": { "activation_energy_pred": 71.3097903126909, "activation_energy_ref": 53.80752265636693, "activation_energy_abs_error": 17.502267656323966, "enthalpy_of_reaction_pred": 48.72216369540547, "enthalpy_of_reaction_ref": 46.35320466657868, "enthalpy_of_reaction_abs_error": 2.3689590288267937 }, "009859": { "activation_energy_pred": 126.40513280444429, "activation_energy_ref": 103.59847453504335, "activation_energy_abs_error": 22.80665826940094, "enthalpy_of_reaction_pred": 38.666954039770644, "enthalpy_of_reaction_ref": 32.96079530083807, "enthalpy_of_reaction_abs_error": 5.706158738932572 }, "010148": { "activation_energy_pred": 78.54999166613561, "activation_energy_ref": 57.739109578047646, "activation_energy_abs_error": 20.810882088087965, "enthalpy_of_reaction_pred": -13.016598389600404, "enthalpy_of_reaction_ref": -9.00508328853175, "enthalpy_of_reaction_abs_error": 4.011515101068653 }, "009065": { "activation_energy_pred": 101.00249788488145, "activation_energy_ref": 81.05755028850399, "activation_energy_abs_error": 19.94494759637746, "enthalpy_of_reaction_pred": 16.14688762172591, "enthalpy_of_reaction_ref": 14.89243468947825, "enthalpy_of_reaction_abs_error": 1.2544529322476592 }, "006811": { "activation_energy_pred": 125.39172981563024, "activation_energy_ref": 103.66915694862837, "activation_energy_abs_error": 21.722572867001873, "enthalpy_of_reaction_pred": 18.353854130691616, "enthalpy_of_reaction_ref": 16.576782066753367, "enthalpy_of_reaction_abs_error": 1.777072063938249 }, "010974": { "activation_energy_pred": 78.52747159969294, "activation_energy_ref": 66.81136417653761, "activation_energy_abs_error": 11.716107423155336, "enthalpy_of_reaction_pred": -33.329698298708536, "enthalpy_of_reaction_ref": -33.19325467100134, "enthalpy_of_reaction_abs_error": 0.13644362770719454 }, "009257": { "activation_energy_pred": 103.45718512445455, "activation_energy_ref": 97.42327570097405, "activation_energy_abs_error": 6.033909423480509, "enthalpy_of_reaction_pred": 36.59510792931542, "enthalpy_of_reaction_ref": 35.329306192405056, "enthalpy_of_reaction_abs_error": 1.2658017369103618 }, "008385": { "activation_energy_pred": 63.54036739846924, "activation_energy_ref": 46.8226869693608, "activation_energy_abs_error": 16.71768042910844, "enthalpy_of_reaction_pred": -20.11041931132786, "enthalpy_of_reaction_ref": -20.705016707914183, "enthalpy_of_reaction_abs_error": 0.5945973965863232 }, "004548": { "activation_energy_pred": 97.09526636137161, "activation_energy_ref": 67.92886362952413, "activation_energy_abs_error": 29.166402731847484, "enthalpy_of_reaction_pred": 28.465363952418556, "enthalpy_of_reaction_ref": 29.673929410462733, "enthalpy_of_reaction_abs_error": 1.208565458044177 }, "001806": { "activation_energy_pred": 94.92207995202625, "activation_energy_ref": 83.14994811094948, "activation_energy_abs_error": 11.77213184107677, "enthalpy_of_reaction_pred": 86.92745637361077, "enthalpy_of_reaction_ref": 79.69335415447131, "enthalpy_of_reaction_abs_error": 7.234102219139459 }, "011852": { "activation_energy_pred": 78.3698311347689, "activation_energy_ref": 75.30619882253814, "activation_energy_abs_error": 3.063632312230766, "enthalpy_of_reaction_pred": 30.762410727038514, "enthalpy_of_reaction_ref": 27.643675605941098, "enthalpy_of_reaction_abs_error": 3.1187351210974157 }, "009091": { "activation_energy_pred": 85.71137278704555, "activation_energy_ref": 78.83630369149614, "activation_energy_abs_error": 6.8750690955494065, "enthalpy_of_reaction_pred": 12.72383752616588, "enthalpy_of_reaction_ref": 14.300288282567635, "enthalpy_of_reaction_abs_error": 1.576450756401755 }, "002479": { "activation_energy_pred": 226.2140671691741, "activation_energy_ref": 176.1519440767297, "activation_energy_abs_error": 50.06212309244438, "enthalpy_of_reaction_pred": 198.21036457834998, "enthalpy_of_reaction_ref": 154.93284037651028, "enthalpy_of_reaction_abs_error": 43.2775242018397 }, "007937": { "activation_energy_pred": 99.69633403266198, "activation_energy_ref": 89.51812429900747, "activation_energy_abs_error": 10.178209733654512, "enthalpy_of_reaction_pred": 73.1451757257746, "enthalpy_of_reaction_ref": 66.75671751599293, "enthalpy_of_reaction_abs_error": 6.388458209781675 }, "008143": { "activation_energy_pred": 68.59612230936182, "activation_energy_ref": 53.58360281132627, "activation_energy_abs_error": 15.012519498035545, "enthalpy_of_reaction_pred": 42.64174576255027, "enthalpy_of_reaction_ref": 6.363119905203348, "enthalpy_of_reaction_abs_error": 36.278625857346924 }, "010980": { "activation_energy_pred": 85.3735717907839, "activation_energy_ref": 99.04328767160769, "activation_energy_abs_error": 13.669715880823787, "enthalpy_of_reaction_pred": -19.479857451602584, "enthalpy_of_reaction_ref": -10.665774186956696, "enthalpy_of_reaction_abs_error": 8.814083264645888 }, "007339": { "activation_energy_pred": 86.27437444750103, "activation_energy_ref": 78.59207456579315, "activation_energy_abs_error": 7.682299881707877, "enthalpy_of_reaction_pred": 50.78274977268302, "enthalpy_of_reaction_ref": 56.04026560304919, "enthalpy_of_reaction_abs_error": 5.257515830366174 }, "008371": { "activation_energy_pred": 59.79077633988345, "activation_energy_ref": 56.10883845537319, "activation_energy_abs_error": 3.681937884510262, "enthalpy_of_reaction_pred": 4.639133682125248, "enthalpy_of_reaction_ref": 5.316981391748413, "enthalpy_of_reaction_abs_error": 0.6778477096231654 }, "003799": { "activation_energy_pred": 86.0491737833363, "activation_energy_ref": 67.95762678020401, "activation_energy_abs_error": 18.09154700313229, "enthalpy_of_reaction_pred": 75.2958420687064, "enthalpy_of_reaction_ref": 54.329760055203224, "enthalpy_of_reaction_abs_error": 20.966082013503183 }, "000920": { "activation_energy_pred": 97.0389661953086, "activation_energy_ref": 86.52238300984027, "activation_energy_abs_error": 10.516583185468335, "enthalpy_of_reaction_pred": 73.91085798398126, "enthalpy_of_reaction_ref": 75.61445625155466, "enthalpy_of_reaction_abs_error": 1.7035982675733976 }, "011638": { "activation_energy_pred": 133.45391359328642, "activation_energy_ref": 95.58347672520904, "activation_energy_abs_error": 37.87043686807738, "enthalpy_of_reaction_pred": 20.515780506830197, "enthalpy_of_reaction_ref": 23.042001712921774, "enthalpy_of_reaction_abs_error": 2.526221206091577 }, "008715": { "activation_energy_pred": 98.75049124308862, "activation_energy_ref": 86.67145873588743, "activation_energy_abs_error": 12.079032507201191, "enthalpy_of_reaction_pred": 18.353854130691616, "enthalpy_of_reaction_ref": 20.084131434879964, "enthalpy_of_reaction_abs_error": 1.7302773041883484 }, "005836": { "activation_energy_pred": 104.02018678493914, "activation_energy_ref": 90.92911864467897, "activation_energy_abs_error": 13.091068140260177, "enthalpy_of_reaction_pred": 26.776358971052105, "enthalpy_of_reaction_ref": 25.93683753706864, "enthalpy_of_reaction_abs_error": 0.8395214339834638 }, "000578": { "activation_energy_pred": 114.15421667302144, "activation_energy_ref": 102.9605367553886, "activation_energy_abs_error": 11.193679917632835, "enthalpy_of_reaction_pred": 114.89737886481453, "enthalpy_of_reaction_ref": 93.50541498372331, "enthalpy_of_reaction_abs_error": 21.391963881091215 }, "001698": { "activation_energy_pred": 73.15643575898139, "activation_energy_ref": 69.1522401793627, "activation_energy_abs_error": 4.004195579618681, "enthalpy_of_reaction_pred": 8.219824242580216, "enthalpy_of_reaction_ref": 9.412466816720553, "enthalpy_of_reaction_abs_error": 1.1926425741403364 }, "005238": { "activation_energy_pred": 116.39496328160749, "activation_energy_ref": 104.18341945530847, "activation_energy_abs_error": 12.211543826299021, "enthalpy_of_reaction_pred": 90.17034593780409, "enthalpy_of_reaction_ref": 83.94356307882117, "enthalpy_of_reaction_abs_error": 6.226782858982915 }, "002821": { "activation_energy_pred": 115.80944155473844, "activation_energy_ref": 114.05456010100897, "activation_energy_abs_error": 1.7548814537294675, "enthalpy_of_reaction_pred": 92.38857248000568, "enthalpy_of_reaction_ref": 76.89515685653896, "enthalpy_of_reaction_abs_error": 15.493415623466717 }, "008527": { "activation_energy_pred": 125.12148901860928, "activation_energy_ref": 104.0486001165118, "activation_energy_abs_error": 21.072888902097475, "enthalpy_of_reaction_pred": 94.49419869008125, "enthalpy_of_reaction_ref": 92.91449253394967, "enthalpy_of_reaction_abs_error": 1.5797061561315786 }, "001665": { "activation_energy_pred": 99.89901463041315, "activation_energy_ref": 95.46916816034354, "activation_energy_abs_error": 4.429846470069606, "enthalpy_of_reaction_pred": 105.146190105821, "enthalpy_of_reaction_ref": 81.48665292284568, "enthalpy_of_reaction_abs_error": 23.659537182975328 }, "004317": { "activation_energy_pred": 98.941911807633, "activation_energy_ref": 73.60451423775521, "activation_energy_abs_error": 25.337397569877794, "enthalpy_of_reaction_pred": 65.99505463804235, "enthalpy_of_reaction_ref": 66.82464779863949, "enthalpy_of_reaction_abs_error": 0.8295931605971418 }, "006440": { "activation_energy_pred": 121.54079845815431, "activation_energy_ref": 128.67892206279794, "activation_energy_abs_error": 7.138123604643624, "enthalpy_of_reaction_pred": 82.99770478368737, "enthalpy_of_reaction_ref": 49.154068189440295, "enthalpy_of_reaction_abs_error": 33.84363659424707 }, "007592": { "activation_energy_pred": 150.70428446950973, "activation_energy_ref": 117.14800442347769, "activation_energy_abs_error": 33.55628004603204, "enthalpy_of_reaction_pred": 91.34138939157128, "enthalpy_of_reaction_ref": 74.12358553762897, "enthalpy_of_reaction_abs_error": 17.217803853942314 }, "010525": { "activation_energy_pred": 113.88397587600048, "activation_energy_ref": 86.23202704498544, "activation_energy_abs_error": 27.651948831015034, "enthalpy_of_reaction_pred": 28.71308468299685, "enthalpy_of_reaction_ref": 29.740494671743363, "enthalpy_of_reaction_abs_error": 1.0274099887465127 }, "009408": { "activation_energy_pred": 93.43575556844007, "activation_energy_ref": 75.28487918895553, "activation_energy_abs_error": 18.150876379484544, "enthalpy_of_reaction_pred": 5.517416272428818, "enthalpy_of_reaction_ref": 8.337592763040448, "enthalpy_of_reaction_abs_error": 2.8201764906116296 }, "003132": { "activation_energy_pred": 57.04332823690493, "activation_energy_ref": 80.18025555482018, "activation_energy_abs_error": 23.13692731791525, "enthalpy_of_reaction_pred": 24.670732760976534, "enthalpy_of_reaction_ref": 24.775084862601943, "enthalpy_of_reaction_abs_error": 0.10435210162540898 }, "006672": { "activation_energy_pred": 92.42235257962602, "activation_energy_ref": 73.24228083033813, "activation_energy_abs_error": 19.18007174928789, "enthalpy_of_reaction_pred": 11.575314138870453, "enthalpy_of_reaction_ref": 14.586036445543868, "enthalpy_of_reaction_abs_error": 3.010722306673415 }, "010717": { "activation_energy_pred": 66.389155800367, "activation_energy_ref": 46.40738364434219, "activation_energy_abs_error": 19.981772156024817, "enthalpy_of_reaction_pred": -19.029456123244017, "enthalpy_of_reaction_ref": -18.669843354902696, "enthalpy_of_reaction_abs_error": 0.3596127683413215 }, "003300": { "activation_energy_pred": 91.90439105199766, "activation_energy_ref": 83.77845988288755, "activation_energy_abs_error": 8.125931169110117, "enthalpy_of_reaction_pred": 37.124329490121454, "enthalpy_of_reaction_ref": 38.05292223501601, "enthalpy_of_reaction_abs_error": 0.9285927448945586 }, "004919": { "activation_energy_pred": 112.46521169168409, "activation_energy_ref": 98.34578280430287, "activation_energy_abs_error": 14.119428887381218, "enthalpy_of_reaction_pred": 128.63461937982356, "enthalpy_of_reaction_ref": 95.78474837361136, "enthalpy_of_reaction_abs_error": 32.8498710062122 }, "000585": { "activation_energy_pred": 126.68663363467203, "activation_energy_ref": 113.93548478608136, "activation_energy_abs_error": 12.751148848590674, "enthalpy_of_reaction_pred": 35.98706613603281, "enthalpy_of_reaction_ref": 38.31496898949263, "enthalpy_of_reaction_abs_error": 2.3279028534598183 }, "001457": { "activation_energy_pred": 141.0206559097278, "activation_energy_ref": 88.58312047043, "activation_energy_abs_error": 52.43753543929779, "enthalpy_of_reaction_pred": 50.647629374143435, "enthalpy_of_reaction_ref": 16.230298330716323, "enthalpy_of_reaction_abs_error": 34.41733104342711 }, "004125": { "activation_energy_pred": 126.67537360146525, "activation_energy_ref": 90.46084530162625, "activation_energy_abs_error": 36.214528299839, "enthalpy_of_reaction_pred": 105.79927203193074, "enthalpy_of_reaction_ref": 85.10577176435618, "enthalpy_of_reaction_abs_error": 20.693500267574564 }, "010373": { "activation_energy_pred": 106.4973940908967, "activation_energy_ref": 99.44438788495609, "activation_energy_abs_error": 7.053006205940619, "enthalpy_of_reaction_pred": 59.7006960742292, "enthalpy_of_reaction_ref": 60.46706346803694, "enthalpy_of_reaction_abs_error": 0.7663673938077409 }, "006216": { "activation_energy_pred": 112.12741069542244, "activation_energy_ref": 87.57113051929628, "activation_energy_abs_error": 24.556280176126165, "enthalpy_of_reaction_pred": 75.78002349671442, "enthalpy_of_reaction_ref": 78.43914863004466, "enthalpy_of_reaction_abs_error": 2.6591251333302353 }, "003764": { "activation_energy_pred": 69.18164403620176, "activation_energy_ref": 47.41250224143732, "activation_energy_abs_error": 21.769141794764437, "enthalpy_of_reaction_pred": 29.8503480371146, "enthalpy_of_reaction_ref": 18.774957651272416, "enthalpy_of_reaction_abs_error": 11.075390385842184 }, "001033": { "activation_energy_pred": 97.714568187861, "activation_energy_ref": 70.76552179743885, "activation_energy_abs_error": 26.949046390422154, "enthalpy_of_reaction_pred": 83.0427449165145, "enthalpy_of_reaction_ref": 65.29347842773132, "enthalpy_of_reaction_abs_error": 17.749266488783178 }, "005493": { "activation_energy_pred": 110.94510720844846, "activation_energy_ref": 87.91412291821325, "activation_energy_abs_error": 23.03098429023521, "enthalpy_of_reaction_pred": 18.96189592400333, "enthalpy_of_reaction_ref": 22.557632877927972, "enthalpy_of_reaction_abs_error": 3.595736953924643 }, "004541": { "activation_energy_pred": 85.81271308590658, "activation_energy_ref": 85.67191599949729, "activation_energy_abs_error": 0.14079708640929312, "enthalpy_of_reaction_pred": 48.63208342975122, "enthalpy_of_reaction_ref": 54.518898557376815, "enthalpy_of_reaction_abs_error": 5.886815127625596 }, "001201": { "activation_energy_pred": 81.7478410974727, "activation_energy_ref": 78.55691922729602, "activation_energy_abs_error": 3.1909218701766804, "enthalpy_of_reaction_pred": -3.6144706601044163, "enthalpy_of_reaction_ref": 0.635913308680756, "enthalpy_of_reaction_abs_error": 4.250383968785172 }, "004773": { "activation_energy_pred": 100.5408365233161, "activation_energy_ref": 61.75349994865246, "activation_energy_abs_error": 38.78733657466364, "enthalpy_of_reaction_pred": 21.21390256579616, "enthalpy_of_reaction_ref": 21.21167248231359, "enthalpy_of_reaction_abs_error": 0.002230083482572809 }, "010141": { "activation_energy_pred": 81.90548156239674, "activation_energy_ref": 52.023099758138414, "activation_energy_abs_error": 29.88238180425833, "enthalpy_of_reaction_pred": -12.99407832318684, "enthalpy_of_reaction_ref": -10.365737571002683, "enthalpy_of_reaction_abs_error": 2.628340752184158 }, "008982": { "activation_energy_pred": 144.53378627097118, "activation_energy_ref": 124.78934558105539, "activation_energy_abs_error": 19.74444068991579, "enthalpy_of_reaction_pred": 64.81275115112658, "enthalpy_of_reaction_ref": 64.66791105561424, "enthalpy_of_reaction_abs_error": 0.14484009551233612 }, "009850": { "activation_energy_pred": 101.25021861548885, "activation_energy_ref": 87.09941302787047, "activation_energy_abs_error": 14.150805587618379, "enthalpy_of_reaction_pred": 84.63040959899081, "enthalpy_of_reaction_ref": 66.80235703135259, "enthalpy_of_reaction_abs_error": 17.828052567638224 }, "011093": { "activation_energy_pred": 94.92207995202625, "activation_energy_ref": 114.76173099840526, "activation_energy_abs_error": 19.839651046379004, "enthalpy_of_reaction_pred": 30.086808734486112, "enthalpy_of_reaction_ref": 31.573551309411414, "enthalpy_of_reaction_abs_error": 1.4867425749253016 }, "006024": { "activation_energy_pred": 70.36394752314663, "activation_energy_ref": 77.31852066598367, "activation_energy_abs_error": 6.9545731428370345, "enthalpy_of_reaction_pred": 14.71686340420274, "enthalpy_of_reaction_ref": 17.201652401330648, "enthalpy_of_reaction_abs_error": 2.4847889971279074 }, "003556": { "activation_energy_pred": 97.98480898485286, "activation_energy_ref": 78.3668442927883, "activation_energy_abs_error": 19.61796469206456, "enthalpy_of_reaction_pred": 71.60255117612542, "enthalpy_of_reaction_ref": 38.56391516642179, "enthalpy_of_reaction_abs_error": 33.03863600970362 }, "002484": { "activation_energy_pred": 168.13481587707065, "activation_energy_ref": 145.31051099320757, "activation_energy_abs_error": 22.82430488386308, "enthalpy_of_reaction_pred": 61.907662583194906, "enthalpy_of_reaction_ref": 67.73765340488171, "enthalpy_of_reaction_abs_error": 5.829990821686806 }, "006818": { "activation_energy_pred": 69.63204536456033, "activation_energy_ref": 57.17298510952969, "activation_energy_abs_error": 12.459060255030636, "enthalpy_of_reaction_pred": 19.097016322484706, "enthalpy_of_reaction_ref": 12.360924829525175, "enthalpy_of_reaction_abs_error": 6.736091492959531 }, "010387": { "activation_energy_pred": 99.40357316919835, "activation_energy_ref": 91.97552479087608, "activation_energy_abs_error": 7.4280483783222735, "enthalpy_of_reaction_pred": 21.68682396056829, "enthalpy_of_reaction_ref": 21.532258087478112, "enthalpy_of_reaction_abs_error": 0.15456587309017777 }, "007330": { "activation_energy_pred": 80.66687790941796, "activation_energy_ref": 81.84192505417741, "activation_energy_abs_error": 1.1750471447594464, "enthalpy_of_reaction_pred": 62.80846523991204, "enthalpy_of_reaction_ref": 58.8075453848287, "enthalpy_of_reaction_abs_error": 4.000919855083339 }, "011255": { "activation_energy_pred": 72.15429280337412, "activation_energy_ref": 77.14935723293456, "activation_energy_abs_error": 4.995064429560443, "enthalpy_of_reaction_pred": 26.731318838195875, "enthalpy_of_reaction_ref": 29.06266373177641, "enthalpy_of_reaction_abs_error": 2.3313448935805354 }, "003790": { "activation_energy_pred": 120.8764564988087, "activation_energy_ref": 92.06690290538245, "activation_energy_abs_error": 28.809553593426244, "enthalpy_of_reaction_pred": 15.178524765768088, "enthalpy_of_reaction_ref": 4.71399488451425, "enthalpy_of_reaction_abs_error": 10.464529881253839 }, "008378": { "activation_energy_pred": 74.9918211720651, "activation_energy_ref": 73.82491074275458, "activation_energy_abs_error": 1.1669104293105192, "enthalpy_of_reaction_pred": 8.445024906774051, "enthalpy_of_reaction_ref": 10.001122012152337, "enthalpy_of_reaction_abs_error": 1.556097105378285 }, "002642": { "activation_energy_pred": 100.7885572539235, "activation_energy_ref": 78.26594315760303, "activation_energy_abs_error": 22.522614096320467, "enthalpy_of_reaction_pred": 72.46957373325131, "enthalpy_of_reaction_ref": 51.666989023186034, "enthalpy_of_reaction_abs_error": 20.802584710065275 }, "000115": { "activation_energy_pred": 70.42024768918054, "activation_energy_ref": 67.04379210842308, "activation_energy_abs_error": 3.376455580757465, "enthalpy_of_reaction_pred": 30.46964986360399, "enthalpy_of_reaction_ref": 31.64935589436209, "enthalpy_of_reaction_abs_error": 1.1797060307580978 }, "005467": { "activation_energy_pred": 65.18433224700857, "activation_energy_ref": 59.006781267089536, "activation_energy_abs_error": 6.177550979919033, "enthalpy_of_reaction_pred": 58.37201215556706, "enthalpy_of_reaction_ref": 55.12843607499963, "enthalpy_of_reaction_abs_error": 3.2435760805674363 }, "000929": { "activation_energy_pred": 96.74620533187408, "activation_energy_ref": 92.69167591325822, "activation_energy_abs_error": 4.054529418615857, "enthalpy_of_reaction_pred": 86.20681424823124, "enthalpy_of_reaction_ref": 63.49822772847256, "enthalpy_of_reaction_abs_error": 22.708586519758683 }, "000327": { "activation_energy_pred": 101.30651878155186, "activation_energy_ref": 65.83291793140233, "activation_energy_abs_error": 35.47360085014952, "enthalpy_of_reaction_pred": -14.018741345207673, "enthalpy_of_reaction_ref": -10.538716700742953, "enthalpy_of_reaction_abs_error": 3.48002464446472 }, "005655": { "activation_energy_pred": 117.89254769842955, "activation_energy_ref": 91.67857520768302, "activation_energy_abs_error": 26.213972490746528, "enthalpy_of_reaction_pred": 107.8485980759724, "enthalpy_of_reaction_ref": 91.27727757985122, "enthalpy_of_reaction_abs_error": 16.57132049612119 }, "004787": { "activation_energy_pred": 116.90166477602907, "activation_energy_ref": 88.16852340736659, "activation_energy_abs_error": 28.733141368662473, "enthalpy_of_reaction_pred": 57.516249631677056, "enthalpy_of_reaction_ref": 60.81684118937119, "enthalpy_of_reaction_abs_error": 3.3005915576941334 }, "007102": { "activation_energy_pred": 97.69204812144744, "activation_energy_ref": 86.2030255033751, "activation_energy_abs_error": 11.48902261807234, "enthalpy_of_reaction_pred": 84.08992800494889, "enthalpy_of_reaction_ref": 36.78536362320301, "enthalpy_of_reaction_abs_error": 47.30456438174588 }, "008976": { "activation_energy_pred": 105.73171183269005, "activation_energy_ref": 94.33927702720393, "activation_energy_abs_error": 11.392434805486118, "enthalpy_of_reaction_pred": 66.86207719516824, "enthalpy_of_reaction_ref": 51.78142547447351, "enthalpy_of_reaction_abs_error": 15.080651720694732 }, "011067": { "activation_energy_pred": 76.54570575489197, "activation_energy_ref": 65.49678075950942, "activation_energy_abs_error": 11.04892499538255, "enthalpy_of_reaction_pred": -11.462713806773536, "enthalpy_of_reaction_ref": -10.558044744830113, "enthalpy_of_reaction_abs_error": 0.904669061943423 }, "010989": { "activation_energy_pred": 94.26899802591652, "activation_energy_ref": 75.90743388817646, "activation_energy_abs_error": 18.36156413774006, "enthalpy_of_reaction_pred": 31.640693317342084, "enthalpy_of_reaction_ref": 31.661563275003573, "enthalpy_of_reaction_abs_error": 0.020869957661489025 }, "002470": { "activation_energy_pred": 89.35962354677031, "activation_energy_ref": 84.41319962334819, "activation_energy_abs_error": 4.946423923422117, "enthalpy_of_reaction_pred": 15.471285629173508, "enthalpy_of_reaction_ref": 19.38909437393886, "enthalpy_of_reaction_abs_error": 3.9178087447653525 }, "009098": { "activation_energy_pred": 131.15686681863735, "activation_energy_ref": 101.996128900646, "activation_energy_abs_error": 29.160737917991355, "enthalpy_of_reaction_pred": 56.95324797122157, "enthalpy_of_reaction_ref": 55.79982274392387, "enthalpy_of_reaction_abs_error": 1.1534252272977028 }, "000743": { "activation_energy_pred": 127.32845552757499, "activation_energy_ref": 100.76748855051119, "activation_energy_abs_error": 26.5609669770638, "enthalpy_of_reaction_pred": 116.54134371332475, "enthalpy_of_reaction_ref": 98.46730107627809, "enthalpy_of_reaction_abs_error": 18.07404263704666 }, "001691": { "activation_energy_pred": 70.19504702501581, "activation_energy_ref": 52.86617834671051, "activation_energy_abs_error": 17.328868678305298, "enthalpy_of_reaction_pred": 16.07932742248522, "enthalpy_of_reaction_ref": 18.947077281336533, "enthalpy_of_reaction_abs_error": 2.8677498588513117 }, "005231": { "activation_energy_pred": 116.25984288309701, "activation_energy_ref": 105.73893669489189, "activation_energy_abs_error": 10.520906188205117, "enthalpy_of_reaction_pred": 58.811153450689744, "enthalpy_of_reaction_ref": 48.173525999940466, "enthalpy_of_reaction_abs_error": 10.637627450749278 }, "002828": { "activation_energy_pred": 85.51995222250116, "activation_energy_ref": 80.47116893634666, "activation_energy_abs_error": 5.048783286154503, "enthalpy_of_reaction_pred": -2.094366176868789, "enthalpy_of_reaction_ref": 0.04596374952234328, "enthalpy_of_reaction_abs_error": 2.140329926391132 }, "011403": { "activation_energy_pred": 104.78586904311669, "activation_energy_ref": 107.66409546748037, "activation_energy_abs_error": 2.8782264243636746, "enthalpy_of_reaction_pred": 21.934544691175688, "enthalpy_of_reaction_ref": 22.72122584687895, "enthalpy_of_reaction_abs_error": 0.7866811557032634 }, "007566": { "activation_energy_pred": 102.75906306548859, "activation_energy_ref": 73.2808431686426, "activation_energy_abs_error": 29.478219896845985, "enthalpy_of_reaction_pred": 100.39445609159884, "enthalpy_of_reaction_ref": 69.6028151831124, "enthalpy_of_reaction_abs_error": 30.791640908486443 }, "002014": { "activation_energy_pred": 64.92535148319439, "activation_energy_ref": 57.760857926128665, "activation_energy_abs_error": 7.164493557065725, "enthalpy_of_reaction_pred": -32.47393577481853, "enthalpy_of_reaction_ref": -33.91630958960741, "enthalpy_of_reaction_abs_error": 1.4423738147888798 }, "006686": { "activation_energy_pred": 133.7691945231345, "activation_energy_ref": 129.97631692918367, "activation_energy_abs_error": 3.792877593950834, "enthalpy_of_reaction_pred": 49.611706318944925, "enthalpy_of_reaction_ref": 54.799734513566364, "enthalpy_of_reaction_abs_error": 5.188028194621438 }, "011631": { "activation_energy_pred": 120.30219480517553, "activation_energy_ref": 92.74940201369463, "activation_energy_abs_error": 27.552792791480897, "enthalpy_of_reaction_pred": 59.63313587498851, "enthalpy_of_reaction_ref": 63.65413289083517, "enthalpy_of_reaction_abs_error": 4.02099701584666 }, "007754": { "activation_energy_pred": 111.20408797226264, "activation_energy_ref": 108.63231814041501, "activation_energy_abs_error": 2.5717698318476323, "enthalpy_of_reaction_pred": 34.680902283784235, "enthalpy_of_reaction_ref": 28.821032683510566, "enthalpy_of_reaction_abs_error": 5.859869600273669 }, "002226": { "activation_energy_pred": 106.57621432337328, "activation_energy_ref": 102.93527523291414, "activation_energy_abs_error": 3.640939090459142, "enthalpy_of_reaction_pred": 27.01281966845272, "enthalpy_of_reaction_ref": 28.51794361055363, "enthalpy_of_reaction_abs_error": 1.5051239421009086 }, "000571": { "activation_energy_pred": 120.35849497118033, "activation_energy_ref": 108.59854388743406, "activation_energy_abs_error": 11.759951083746273, "enthalpy_of_reaction_pred": 18.871815658319974, "enthalpy_of_reaction_ref": 20.53568077253294, "enthalpy_of_reaction_abs_error": 1.6638651142129675 }, "005003": { "activation_energy_pred": 122.70058187868563, "activation_energy_ref": 89.01908962693415, "activation_energy_abs_error": 33.68149225175148, "enthalpy_of_reaction_pred": 65.533393276477, "enthalpy_of_reaction_ref": 58.42862857185537, "enthalpy_of_reaction_abs_error": 7.10476470462163 }, "003569": { "activation_energy_pred": 89.04434261689312, "activation_energy_ref": 80.6434755641967, "activation_energy_abs_error": 8.400867052696412, "enthalpy_of_reaction_pred": 1.2611237193923444, "enthalpy_of_reaction_ref": 0.8108918717771303, "enthalpy_of_reaction_abs_error": 0.45023184761521406 }, "008181": { "activation_energy_pred": 123.25232350590522, "activation_energy_ref": 104.02864305695402, "activation_energy_abs_error": 19.2236804489512, "enthalpy_of_reaction_pred": 91.58911012214958, "enthalpy_of_reaction_ref": 89.19910464365967, "enthalpy_of_reaction_abs_error": 2.390005478489911 }, "010942": { "activation_energy_pred": 99.42609323564102, "activation_energy_ref": 88.47564692675951, "activation_energy_abs_error": 10.95044630888151, "enthalpy_of_reaction_pred": 53.21491694584256, "enthalpy_of_reaction_ref": 49.23800335160922, "enthalpy_of_reaction_abs_error": 3.976913594233338 }, "011890": { "activation_energy_pred": 68.30336144589819, "activation_energy_ref": 60.32148177738418, "activation_energy_abs_error": 7.981879668514011, "enthalpy_of_reaction_pred": 18.78173539263662, "enthalpy_of_reaction_ref": 15.066216592123965, "enthalpy_of_reaction_abs_error": 3.7155188005126547 }, "009053": { "activation_energy_pred": 71.52373094367795, "activation_energy_ref": 91.83665939662023, "activation_energy_abs_error": 20.312928452942288, "enthalpy_of_reaction_pred": 29.163486011355417, "enthalpy_of_reaction_ref": 23.446377588348696, "enthalpy_of_reaction_abs_error": 5.717108423006721 }, "006827": { "activation_energy_pred": 115.86574172080145, "activation_energy_ref": 89.41623194993008, "activation_energy_abs_error": 26.449509770871373, "enthalpy_of_reaction_pred": 17.02517021202948, "enthalpy_of_reaction_ref": 14.569456077064388, "enthalpy_of_reaction_abs_error": 2.455714134965092 }, "001830": { "activation_energy_pred": 91.24004909268115, "activation_energy_ref": 92.48752914203214, "activation_energy_abs_error": 1.2474800493509974, "enthalpy_of_reaction_pred": 29.287346376659116, "enthalpy_of_reaction_ref": 37.59376854955917, "enthalpy_of_reaction_abs_error": 8.306422172900056 }, "006229": { "activation_energy_pred": 116.37244321522303, "activation_energy_ref": 125.02678279540851, "activation_energy_abs_error": 8.654339580185479, "enthalpy_of_reaction_pred": 39.78169732747483, "enthalpy_of_reaction_ref": 40.65215467198868, "enthalpy_of_reaction_abs_error": 0.8704573445138521 }, "002689": { "activation_energy_pred": 76.69208618663833, "activation_energy_ref": 76.0269546720665, "activation_energy_abs_error": 0.6651315145718399, "enthalpy_of_reaction_pred": 7.138861054525478, "enthalpy_of_reaction_ref": 8.523942424915731, "enthalpy_of_reaction_abs_error": 1.3850813703902531 }, "009261": { "activation_energy_pred": 135.68340016866568, "activation_energy_ref": 112.67985155218048, "activation_energy_abs_error": 23.003548616485205, "enthalpy_of_reaction_pred": 35.31146414348041, "enthalpy_of_reaction_ref": 34.35392614669399, "enthalpy_of_reaction_abs_error": 0.9575379967864137 }, "004926": { "activation_energy_pred": 102.73654299907503, "activation_energy_ref": 79.8644666946202, "activation_energy_abs_error": 22.872076304454822, "enthalpy_of_reaction_pred": 75.80254356309888, "enthalpy_of_reaction_ref": 71.52894352053409, "enthalpy_of_reaction_abs_error": 4.273600042564794 }, "001468": { "activation_energy_pred": 114.10917654019431, "activation_energy_ref": 114.49486792064272, "activation_energy_abs_error": 0.38569138044840656, "enthalpy_of_reaction_pred": 84.97947062845924, "enthalpy_of_reaction_ref": 89.61349193038768, "enthalpy_of_reaction_abs_error": 4.634021301928442 }, "010728": { "activation_energy_pred": 133.31879319477594, "activation_energy_ref": 108.99294750820263, "activation_energy_abs_error": 24.325845686573302, "enthalpy_of_reaction_pred": 123.2072833730781, "enthalpy_of_reaction_ref": 105.35494565227418, "enthalpy_of_reaction_abs_error": 17.852337720803916 }, "009605": { "activation_energy_pred": 130.27858422833378, "activation_energy_ref": 113.159181548981, "activation_energy_abs_error": 17.11940267935279, "enthalpy_of_reaction_pred": 37.653551050956594, "enthalpy_of_reaction_ref": 34.6074171862856, "enthalpy_of_reaction_abs_error": 3.046133864670992 }, "003931": { "activation_energy_pred": 77.90816977320355, "activation_energy_ref": 102.39626375347143, "activation_energy_abs_error": 24.488093980267877, "enthalpy_of_reaction_pred": 89.57356417772826, "enthalpy_of_reaction_ref": 70.56638775998726, "enthalpy_of_reaction_abs_error": 19.007176417740993 }, "009437": { "activation_energy_pred": 124.22068636189215, "activation_energy_ref": 127.27838227566099, "activation_energy_abs_error": 3.057695913768839, "enthalpy_of_reaction_pred": 48.28302240028279, "enthalpy_of_reaction_ref": 49.47276762666297, "enthalpy_of_reaction_abs_error": 1.1897452263801824 }, "000788": { "activation_energy_pred": 69.8347259623406, "activation_energy_ref": 50.9731545841787, "activation_energy_abs_error": 18.861571378161898, "enthalpy_of_reaction_pred": 30.762410727038514, "enthalpy_of_reaction_ref": 22.372503721911926, "enthalpy_of_reaction_abs_error": 8.389907005126588 }, "004328": { "activation_energy_pred": 112.92687305324944, "activation_energy_ref": 105.46924141593627, "activation_energy_abs_error": 7.45763163731317, "enthalpy_of_reaction_pred": 35.71682533901185, "enthalpy_of_reaction_ref": 33.56831204981427, "enthalpy_of_reaction_abs_error": 2.148513289197581 }, "005800": { "activation_energy_pred": 88.40252072399016, "activation_energy_ref": 82.66395365001517, "activation_energy_abs_error": 5.738567073974991, "enthalpy_of_reaction_pred": 83.84220727434149, "enthalpy_of_reaction_ref": 68.41877782825031, "enthalpy_of_reaction_abs_error": 15.423429446091177 }, "002219": { "activation_energy_pred": 101.93708064124803, "activation_energy_ref": 77.19384777845698, "activation_energy_abs_error": 24.743232862791047, "enthalpy_of_reaction_pred": 53.00097631485551, "enthalpy_of_reaction_ref": 30.528125583950896, "enthalpy_of_reaction_abs_error": 22.47285073090461 }, "008723": { "activation_energy_pred": 92.82771377512836, "activation_energy_ref": 70.94240874229581, "activation_energy_abs_error": 21.885305032832548, "enthalpy_of_reaction_pred": 40.22083862259751, "enthalpy_of_reaction_ref": 43.08607796445722, "enthalpy_of_reaction_abs_error": 2.8652393418597057 }, "002817": { "activation_energy_pred": 92.50117281207349, "activation_energy_ref": 93.81097707134904, "activation_energy_abs_error": 1.3098042592755519, "enthalpy_of_reaction_pred": 83.0427449165145, "enthalpy_of_reaction_ref": 85.42824962429586, "enthalpy_of_reaction_abs_error": 2.385504707781365 }, "007559": { "activation_energy_pred": 102.68024283304112, "activation_energy_ref": 73.69591387591208, "activation_energy_abs_error": 28.984328957129037, "enthalpy_of_reaction_pred": 49.98328741482692, "enthalpy_of_reaction_ref": 30.234091660706326, "enthalpy_of_reaction_abs_error": 19.749195754120592 }, "008511": { "activation_energy_pred": 68.25832131307106, "activation_energy_ref": 62.22761013361742, "activation_energy_abs_error": 6.030711179453647, "enthalpy_of_reaction_pred": 30.154368933755904, "enthalpy_of_reaction_ref": 23.584924458758906, "enthalpy_of_reaction_abs_error": 6.569444474996999 }, "008949": { "activation_energy_pred": 72.76233459668583, "activation_energy_ref": 58.70303594478173, "activation_energy_abs_error": 14.0592986519041, "enthalpy_of_reaction_pred": 37.85623164870776, "enthalpy_of_reaction_ref": 29.452637700509513, "enthalpy_of_reaction_abs_error": 8.40359394819825 }, "011058": { "activation_energy_pred": 98.6378909109917, "activation_energy_ref": 68.29858849578886, "activation_energy_abs_error": 30.339302415202837, "enthalpy_of_reaction_pred": 100.05665509533719, "enthalpy_of_reaction_ref": 65.74349406958208, "enthalpy_of_reaction_abs_error": 34.31316102575511 }, "007901": { "activation_energy_pred": 88.48134095646674, "activation_energy_ref": 65.91476003581192, "activation_energy_abs_error": 22.566580920654815, "enthalpy_of_reaction_pred": 28.217643221782055, "enthalpy_of_reaction_ref": 16.63013718734146, "enthalpy_of_reaction_abs_error": 11.587506034440594 }, "008175": { "activation_energy_pred": 110.48344584688311, "activation_energy_ref": 112.60559352699784, "activation_energy_abs_error": 2.122147680114722, "enthalpy_of_reaction_pred": 94.98964015126694, "enthalpy_of_reaction_ref": 88.91175551584456, "enthalpy_of_reaction_abs_error": 6.077884635422379 }, "011864": { "activation_energy_pred": 88.70654162066057, "activation_energy_ref": 74.24612483030069, "activation_energy_abs_error": 14.460416790359886, "enthalpy_of_reaction_pred": 26.573678373271832, "enthalpy_of_reaction_ref": 29.724210550513817, "enthalpy_of_reaction_abs_error": 3.1505321772419848 }, "000318": { "activation_energy_pred": 94.3365582251572, "activation_energy_ref": 95.20327320406795, "activation_energy_abs_error": 0.8667149789107498, "enthalpy_of_reaction_pred": 83.16660528181819, "enthalpy_of_reaction_ref": 68.6862573713006, "enthalpy_of_reaction_abs_error": 14.480347910517594 }, "005458": { "activation_energy_pred": 117.01426510812598, "activation_energy_ref": 95.89070980777615, "activation_energy_abs_error": 21.123555300349835, "enthalpy_of_reaction_pred": 100.01161496251007, "enthalpy_of_reaction_ref": 75.57855574562564, "enthalpy_of_reaction_abs_error": 24.43305921688443 }, "000916": { "activation_energy_pred": 145.53592922654934, "activation_energy_ref": 131.13137194429873, "activation_energy_abs_error": 14.404557282250607, "enthalpy_of_reaction_pred": 113.23089394989074, "enthalpy_of_reaction_ref": 96.70253811194561, "enthalpy_of_reaction_abs_error": 16.528355837945128 }, "008347": { "activation_energy_pred": 80.8920785735827, "activation_energy_ref": 90.996017427271, "activation_energy_abs_error": 10.103938853688305, "enthalpy_of_reaction_pred": 22.317385820264462, "enthalpy_of_reaction_ref": 33.77915246432531, "enthalpy_of_reaction_abs_error": 11.461766644060845 }, "009295": { "activation_energy_pred": 125.75205087830545, "activation_energy_ref": 91.71649503905792, "activation_energy_abs_error": 34.035555839247536, "enthalpy_of_reaction_pred": 41.391882076335605, "enthalpy_of_reaction_ref": 39.70086433761753, "enthalpy_of_reaction_abs_error": 1.6910177387180738 }, "011636": { "activation_energy_pred": 80.28403678032919, "activation_energy_ref": 85.17152038490167, "activation_energy_abs_error": 4.8874836045724805, "enthalpy_of_reaction_pred": 10.98979241203051, "enthalpy_of_reaction_ref": 15.517493276973255, "enthalpy_of_reaction_abs_error": 4.527700864942744 }, "006681": { "activation_energy_pred": 125.43676994845737, "activation_energy_ref": 99.40677233287715, "activation_energy_abs_error": 26.029997615580214, "enthalpy_of_reaction_pred": 3.445570161973592, "enthalpy_of_reaction_ref": 3.2951099212805275, "enthalpy_of_reaction_abs_error": 0.1504602406930644 }, "007753": { "activation_energy_pred": 114.19925680587767, "activation_energy_ref": 98.4944052802748, "activation_energy_abs_error": 15.704851525602862, "enthalpy_of_reaction_pred": -1.6214447820966598, "enthalpy_of_reaction_ref": -0.33802340252441354, "enthalpy_of_reaction_abs_error": 1.2834213795722462 }, "002221": { "activation_energy_pred": 88.90922221841174, "activation_energy_ref": 70.43151131781633, "activation_energy_abs_error": 18.47771090059541, "enthalpy_of_reaction_pred": 69.36180456753937, "enthalpy_of_reaction_ref": 53.30978717983817, "enthalpy_of_reaction_abs_error": 16.0520173877012 }, "000576": { "activation_energy_pred": 84.95695056204568, "activation_energy_ref": 102.67994308052585, "activation_energy_abs_error": 17.72299251848017, "enthalpy_of_reaction_pred": 9.143146965710912, "enthalpy_of_reaction_ref": 12.063794586341828, "enthalpy_of_reaction_abs_error": 2.920647620630916 }, "005838": { "activation_energy_pred": 102.55638246776653, "activation_energy_ref": 92.28659722727025, "activation_energy_abs_error": 10.269785240496276, "enthalpy_of_reaction_pred": 19.907738713547587, "enthalpy_of_reaction_ref": 19.82652631777455, "enthalpy_of_reaction_abs_error": 0.0812123957730364 }, "005004": { "activation_energy_pred": 62.853505372739164, "activation_energy_ref": 46.43743381695822, "activation_energy_abs_error": 16.416071555780945, "enthalpy_of_reaction_pred": -16.912569879932562, "enthalpy_of_reaction_ref": -14.726577917521354, "enthalpy_of_reaction_abs_error": 2.185991962411208 }, "000744": { "activation_energy_pred": 80.05883611610625, "activation_energy_ref": 75.85234094291809, "activation_energy_abs_error": 4.206495173188159, "enthalpy_of_reaction_pred": 9.199447131744819, "enthalpy_of_reaction_ref": 10.073276813869597, "enthalpy_of_reaction_abs_error": 0.8738296821247786 }, "001696": { "activation_energy_pred": 78.47117143365904, "activation_energy_ref": 71.2144791445462, "activation_energy_abs_error": 7.256692289112834, "enthalpy_of_reaction_pred": -21.653043860947946, "enthalpy_of_reaction_ref": -24.381962176936213, "enthalpy_of_reaction_abs_error": 2.728918315988267 }, "005236": { "activation_energy_pred": 105.50651116849622, "activation_energy_ref": 105.38999895771849, "activation_energy_abs_error": 0.11651221077772789, "enthalpy_of_reaction_pred": 28.296463454258628, "enthalpy_of_reaction_ref": 29.55878086143639, "enthalpy_of_reaction_abs_error": 1.2623174071777612 }, "011404": { "activation_energy_pred": 96.74620533187408, "activation_energy_ref": 74.99332549682003, "activation_energy_abs_error": 21.752879835054046, "enthalpy_of_reaction_pred": 87.31029750272864, "enthalpy_of_reaction_ref": 69.55539761966793, "enthalpy_of_reaction_abs_error": 17.754899883060716 }, "007561": { "activation_energy_pred": 103.6148255894077, "activation_energy_ref": 73.47495970327873, "activation_energy_abs_error": 30.139865886128973, "enthalpy_of_reaction_pred": -18.43267436316819, "enthalpy_of_reaction_ref": -17.261794601363363, "enthalpy_of_reaction_abs_error": 1.1708797618048266 }, "002013": { "activation_energy_pred": 87.87329916315502, "activation_energy_ref": 60.45968866322073, "activation_energy_abs_error": 27.413610499934293, "enthalpy_of_reaction_pred": 35.863205770700006, "enthalpy_of_reaction_ref": 28.202508791175205, "enthalpy_of_reaction_abs_error": 7.6606969795248006 }, "008529": { "activation_energy_pred": 93.0529144393222, "activation_energy_ref": 81.39453993199277, "activation_energy_abs_error": 11.658374507329427, "enthalpy_of_reaction_pred": 37.90127178156399, "enthalpy_of_reaction_ref": 38.61274845391745, "enthalpy_of_reaction_abs_error": 0.7114766723534558 }, "000320": { "activation_energy_pred": 42.33772486590897, "activation_energy_ref": 68.0447540829482, "activation_energy_abs_error": 25.707029217039235, "enthalpy_of_reaction_pred": 15.651446160540218, "enthalpy_of_reaction_ref": 17.150639647967182, "enthalpy_of_reaction_abs_error": 1.4991934874269646 }, "005652": { "activation_energy_pred": 108.11883887299336, "activation_energy_ref": 94.28444261586992, "activation_energy_abs_error": 13.834396257123444, "enthalpy_of_reaction_pred": 51.66103236298659, "enthalpy_of_reaction_ref": 62.92669676398509, "enthalpy_of_reaction_abs_error": 11.265664400998503 }, "004780": { "activation_energy_pred": 111.48558880249038, "activation_energy_ref": 77.73727366139065, "activation_energy_abs_error": 33.74831514109974, "enthalpy_of_reaction_pred": 16.67610918256105, "enthalpy_of_reaction_ref": 17.883172406611266, "enthalpy_of_reaction_abs_error": 1.2070632240502164 }, "008971": { "activation_energy_pred": 127.05821473058313, "activation_energy_ref": 108.9335840473068, "activation_energy_abs_error": 18.124630683276337, "enthalpy_of_reaction_pred": 119.76171321113361, "enthalpy_of_reaction_ref": 107.6794046900468, "enthalpy_of_reaction_abs_error": 12.082308521086816 }, "007105": { "activation_energy_pred": 101.99338080728194, "activation_energy_ref": 82.13583981335978, "activation_energy_abs_error": 19.857540993922157, "enthalpy_of_reaction_pred": 7.9721035119728185, "enthalpy_of_reaction_ref": 10.341114727576496, "enthalpy_of_reaction_abs_error": 2.3690112156036776 }, "011060": { "activation_energy_pred": 120.88771653201547, "activation_energy_ref": 112.12657351983944, "activation_energy_abs_error": 8.761143012176035, "enthalpy_of_reaction_pred": 2.071846110455226, "enthalpy_of_reaction_ref": 1.8765744808479212, "enthalpy_of_reaction_abs_error": 0.19527162960730493 }, "007939": { "activation_energy_pred": 131.2469470843207, "activation_energy_ref": 101.6725632531743, "activation_energy_abs_error": 29.574383831146406, "enthalpy_of_reaction_pred": 67.10979792574653, "enthalpy_of_reaction_ref": 67.85564350499772, "enthalpy_of_reaction_abs_error": 0.7458455792511813 }, "002477": { "activation_energy_pred": 92.50117281207349, "activation_energy_ref": 107.64416388474638, "activation_energy_abs_error": 15.142991072672885, "enthalpy_of_reaction_pred": 45.80581509426702, "enthalpy_of_reaction_ref": 35.42598211814766, "enthalpy_of_reaction_abs_error": 10.37983297611936 }, "007337": { "activation_energy_pred": 68.41596177799511, "activation_energy_ref": 60.058500159299, "activation_energy_abs_error": 8.357461618696107, "enthalpy_of_reaction_pred": 47.20205921219895, "enthalpy_of_reaction_ref": 44.15859019814525, "enthalpy_of_reaction_abs_error": 3.0434690140536986 }, "010380": { "activation_energy_pred": 87.69313863184652, "activation_energy_ref": 63.82295339004486, "activation_energy_abs_error": 23.870185241801664, "enthalpy_of_reaction_pred": 60.42133819957962, "enthalpy_of_reaction_ref": 38.66691532082041, "enthalpy_of_reaction_abs_error": 21.754422878759215 }, "011252": { "activation_energy_pred": 89.22450314825983, "activation_energy_ref": 74.77479376169504, "activation_energy_abs_error": 14.449709386564791, "enthalpy_of_reaction_pred": 85.48617212285171, "enthalpy_of_reaction_ref": 69.55193866207264, "enthalpy_of_reaction_abs_error": 15.934233460779069 }, "003797": { "activation_energy_pred": 170.28548222000245, "activation_energy_ref": 131.59218150170636, "activation_energy_abs_error": 38.693300718296086, "enthalpy_of_reaction_pred": 88.8754421187914, "enthalpy_of_reaction_ref": 61.5853423505032, "enthalpy_of_reaction_abs_error": 27.2900997682882 }, "002645": { "activation_energy_pred": 75.47600260004401, "activation_energy_ref": 50.56441444324446, "activation_energy_abs_error": 24.911588156799553, "enthalpy_of_reaction_pred": 30.85249099272187, "enthalpy_of_reaction_ref": 30.58229728261358, "enthalpy_of_reaction_abs_error": 0.27019371010828763 }, "000112": { "activation_energy_pred": 62.7071249410219, "activation_energy_ref": 51.695874600991374, "activation_energy_abs_error": 11.011250340030529, "enthalpy_of_reaction_pred": -64.0583289261267, "enthalpy_of_reaction_ref": -59.90361062096781, "enthalpy_of_reaction_abs_error": 4.1547183051588945 }, "005460": { "activation_energy_pred": 122.30648071636097, "activation_energy_ref": 95.20285321210395, "activation_energy_abs_error": 27.10362750425702, "enthalpy_of_reaction_pred": 94.80947961995844, "enthalpy_of_reaction_ref": 71.7496731702995, "enthalpy_of_reaction_abs_error": 23.059806449658936 }, "001206": { "activation_energy_pred": 86.54461524449289, "activation_energy_ref": 77.78569203964435, "activation_energy_abs_error": 8.758923204848543, "enthalpy_of_reaction_pred": 4.808034180226969, "enthalpy_of_reaction_ref": -1.0883975726610515, "enthalpy_of_reaction_abs_error": 5.89643175288802 }, "004774": { "activation_energy_pred": 129.07376067497535, "activation_energy_ref": 114.30209067938267, "activation_energy_abs_error": 14.771669995592674, "enthalpy_of_reaction_pred": 32.8567769039073, "enthalpy_of_reaction_ref": 35.377942567371065, "enthalpy_of_reaction_abs_error": 2.521165663463762 }, "008985": { "activation_energy_pred": 142.66462075826712, "activation_energy_ref": 123.32376330974512, "activation_energy_abs_error": 19.340857448522, "enthalpy_of_reaction_pred": 118.88343062083004, "enthalpy_of_reaction_ref": 109.14525258608046, "enthalpy_of_reaction_abs_error": 9.73817803474958 }, "010146": { "activation_energy_pred": 90.26042620348744, "activation_energy_ref": 62.56213780652615, "activation_energy_abs_error": 27.69828839696129, "enthalpy_of_reaction_pred": 61.43474118842278, "enthalpy_of_reaction_ref": 52.67791365151061, "enthalpy_of_reaction_abs_error": 8.75682753691217 }, "006023": { "activation_energy_pred": 128.39815868242295, "activation_energy_ref": 103.09961173779448, "activation_energy_abs_error": 25.29854694462847, "enthalpy_of_reaction_pred": 13.894880979933077, "enthalpy_of_reaction_ref": 13.836302523355698, "enthalpy_of_reaction_abs_error": 0.058578456577379256 }, "011094": { "activation_energy_pred": 123.29736363873235, "activation_energy_ref": 104.33609074773267, "activation_energy_abs_error": 18.96127289099968, "enthalpy_of_reaction_pred": 82.89636448476813, "enthalpy_of_reaction_ref": 68.01567535771756, "enthalpy_of_reaction_abs_error": 14.880689127050573 }, "009857": { "activation_energy_pred": 97.66952805503388, "activation_energy_ref": 72.52333785564406, "activation_energy_abs_error": 25.14619019938982, "enthalpy_of_reaction_pred": 49.476585920434445, "enthalpy_of_reaction_ref": 29.226263352291426, "enthalpy_of_reaction_abs_error": 20.25032256814302 }, "003551": { "activation_energy_pred": 102.5113423349103, "activation_energy_ref": 104.73942125518806, "activation_energy_abs_error": 2.228078920277767, "enthalpy_of_reaction_pred": 39.421376264770515, "enthalpy_of_reaction_ref": 36.008069987932686, "enthalpy_of_reaction_abs_error": 3.4133062768378295 }, "002483": { "activation_energy_pred": 124.10808602982434, "activation_energy_ref": 109.9525205907994, "activation_energy_abs_error": 14.15556543902494, "enthalpy_of_reaction_pred": 58.48461248766398, "enthalpy_of_reaction_ref": 57.99481560057029, "enthalpy_of_reaction_abs_error": 0.4897968870936893 }, "010374": { "activation_energy_pred": 111.63196923420765, "activation_energy_ref": 78.16355024420773, "activation_energy_abs_error": 33.46841898999992, "enthalpy_of_reaction_pred": 53.91303900477942, "enthalpy_of_reaction_ref": 42.23947879689513, "enthalpy_of_reaction_abs_error": 11.673560207884293 }, "006211": { "activation_energy_pred": 110.57352611256647, "activation_energy_ref": 83.96746867883485, "activation_energy_abs_error": 26.60605743373162, "enthalpy_of_reaction_pred": 61.18702045781538, "enthalpy_of_reaction_ref": 46.62824682801147, "enthalpy_of_reaction_abs_error": 14.558773629803909 }, "003763": { "activation_energy_pred": 155.50105861652992, "activation_energy_ref": 142.45008916786173, "activation_energy_abs_error": 13.050969448668184, "enthalpy_of_reaction_pred": 85.81271308593568, "enthalpy_of_reaction_ref": 85.58227012481075, "enthalpy_of_reaction_abs_error": 0.23044296112493612 }, "009259": { "activation_energy_pred": 163.4281219957047, "activation_energy_ref": 130.84749532831484, "activation_energy_abs_error": 32.58062666738988, "enthalpy_of_reaction_pred": 111.63196923420765, "enthalpy_of_reaction_ref": 73.5815407402988, "enthalpy_of_reaction_abs_error": 38.05042849390884 }, "001034": { "activation_energy_pred": 99.45987333526136, "activation_energy_ref": 98.08755770788412, "activation_energy_abs_error": 1.3723156273772474, "enthalpy_of_reaction_pred": 79.540874588507, "enthalpy_of_reaction_ref": 63.98460321317543, "enthalpy_of_reaction_abs_error": 15.556271375331562 }, "005494": { "activation_energy_pred": 96.01430317328777, "activation_energy_ref": 65.46269501087954, "activation_energy_abs_error": 30.55160816240823, "enthalpy_of_reaction_pred": 18.072353300463874, "enthalpy_of_reaction_ref": 17.924959515978117, "enthalpy_of_reaction_abs_error": 0.14739378448575735 }, "001808": { "activation_energy_pred": 130.10968373020296, "activation_energy_ref": 134.3247118180734, "activation_energy_abs_error": 4.215028087870451, "enthalpy_of_reaction_pred": 0.15764046492404304, "enthalpy_of_reaction_ref": -0.43522323603974655, "enthalpy_of_reaction_abs_error": 0.5928637009637896 }, "004546": { "activation_energy_pred": 77.97572997247335, "activation_energy_ref": 51.78636591913528, "activation_energy_abs_error": 26.189364053338068, "enthalpy_of_reaction_pred": 32.06857457928709, "enthalpy_of_reaction_ref": 25.343034191406332, "enthalpy_of_reaction_abs_error": 6.725540387880756 }, "006675": { "activation_energy_pred": 71.72641154145822, "activation_energy_ref": 76.32672208646545, "activation_energy_abs_error": 4.600310545007233, "enthalpy_of_reaction_pred": -10.584431216469966, "enthalpy_of_reaction_ref": -11.129009256575955, "enthalpy_of_reaction_abs_error": 0.5445780401059892 }, "010710": { "activation_energy_pred": 114.49201766928309, "activation_energy_ref": 92.31695877001039, "activation_energy_abs_error": 22.1750588992727, "enthalpy_of_reaction_pred": 24.952233591175172, "enthalpy_of_reaction_ref": 26.699980771460105, "enthalpy_of_reaction_abs_error": 1.7477471802849323 }, "003307": { "activation_energy_pred": 98.43521031324053, "activation_energy_ref": 87.37502553273225, "activation_energy_abs_error": 11.06018478050828, "enthalpy_of_reaction_pred": 83.50440627807984, "enthalpy_of_reaction_ref": 79.62616332896869, "enthalpy_of_reaction_abs_error": 3.8782429491111543 }, "000582": { "activation_energy_pred": 120.61747573499451, "activation_energy_ref": 94.54386280404287, "activation_energy_abs_error": 26.07361293095164, "enthalpy_of_reaction_pred": 72.32319330153405, "enthalpy_of_reaction_ref": 74.29599037076696, "enthalpy_of_reaction_abs_error": 1.9727970692329109 }, "001450": { "activation_energy_pred": 102.73654299907503, "activation_energy_ref": 85.28720237972448, "activation_energy_abs_error": 17.44934061935055, "enthalpy_of_reaction_pred": 77.91942980638123, "enthalpy_of_reaction_ref": 77.25211190548725, "enthalpy_of_reaction_abs_error": 0.6673179008939769 }, "004122": { "activation_energy_pred": 107.21803621627623, "activation_energy_ref": 90.54842190112686, "activation_energy_abs_error": 16.669614315149374, "enthalpy_of_reaction_pred": 97.75960832068813, "enthalpy_of_reaction_ref": 60.33507564011961, "enthalpy_of_reaction_abs_error": 37.42453268056852 }, "001662": { "activation_energy_pred": 137.2147646851081, "activation_energy_ref": 123.82928969265777, "activation_energy_abs_error": 13.385474992450327, "enthalpy_of_reaction_pred": -2.1844464425521437, "enthalpy_of_reaction_ref": -6.019325360946823, "enthalpy_of_reaction_abs_error": 3.834878918394679 }, "004310": { "activation_energy_pred": 98.00732905129553, "activation_energy_ref": 71.2720052577206, "activation_energy_abs_error": 26.735323793574935, "enthalpy_of_reaction_pred": 82.9188845512108, "enthalpy_of_reaction_ref": 65.7910460455023, "enthalpy_of_reaction_abs_error": 17.127838505708496 }, "006447": { "activation_energy_pred": 76.32050509072724, "activation_energy_ref": 73.85736553152674, "activation_energy_abs_error": 2.463139559200499, "enthalpy_of_reaction_pred": 8.692745637352346, "enthalpy_of_reaction_ref": 10.061316922947299, "enthalpy_of_reaction_abs_error": 1.3685712855949532 }, "003909": { "activation_energy_pred": 93.15425473821233, "activation_energy_ref": 90.89858290523989, "activation_energy_abs_error": 2.255671832972439, "enthalpy_of_reaction_pred": 79.92371571762487, "enthalpy_of_reaction_ref": 82.00783183870954, "enthalpy_of_reaction_abs_error": 2.084116121084662 }, "010522": { "activation_energy_pred": 110.03304451852455, "activation_energy_ref": 84.79907193937106, "activation_energy_abs_error": 25.233972579153487, "enthalpy_of_reaction_pred": 86.56713531093556, "enthalpy_of_reaction_ref": 51.32475540871383, "enthalpy_of_reaction_abs_error": 35.24237990222173 }, "007595": { "activation_energy_pred": 58.07925129213254, "activation_energy_ref": 45.10362175325281, "activation_energy_abs_error": 12.97562953887973, "enthalpy_of_reaction_pred": 6.958700523187872, "enthalpy_of_reaction_ref": 9.370119466941105, "enthalpy_of_reaction_abs_error": 2.411418943753233 }, "003135": { "activation_energy_pred": 169.97020129012526, "activation_energy_ref": 116.79213126358809, "activation_energy_abs_error": 53.17807002653717, "enthalpy_of_reaction_pred": 105.95691249685478, "enthalpy_of_reaction_ref": 84.53076264049741, "enthalpy_of_reaction_abs_error": 21.42614985635737 }, "000911": { "activation_energy_pred": 132.09144957497483, "activation_energy_ref": 126.0560940154246, "activation_energy_abs_error": 6.035355559550226, "enthalpy_of_reaction_pred": 133.0260323313414, "enthalpy_of_reaction_ref": 109.91362786878017, "enthalpy_of_reaction_abs_error": 23.112404462561244 }, "007308": { "activation_energy_pred": 116.24858284989023, "activation_energy_ref": 102.27959926711628, "activation_energy_abs_error": 13.968983582773944, "enthalpy_of_reaction_pred": 21.191382499353494, "enthalpy_of_reaction_ref": 22.417280913796276, "enthalpy_of_reaction_abs_error": 1.2258984144427814 }, "008340": { "activation_energy_pred": 76.18538469221676, "activation_energy_ref": 65.92412297878764, "activation_energy_abs_error": 10.261261713429121, "enthalpy_of_reaction_pred": 4.571573482855456, "enthalpy_of_reaction_ref": 6.018893822678365, "enthalpy_of_reaction_abs_error": 1.4473203398229089 }, "009292": { "activation_energy_pred": 112.28505116034648, "activation_energy_ref": 100.36157377093332, "activation_energy_abs_error": 11.923477389413165, "enthalpy_of_reaction_pred": 19.952778846374713, "enthalpy_of_reaction_ref": 19.98151305731153, "enthalpy_of_reaction_abs_error": 0.028734210936818272 }, "008172": { "activation_energy_pred": 94.31403815874364, "activation_energy_ref": 67.65860239978065, "activation_energy_abs_error": 26.655435758962994, "enthalpy_of_reaction_pred": 47.74254080624087, "enthalpy_of_reaction_ref": 18.629914049990475, "enthalpy_of_reaction_abs_error": 29.112626756250393 }, "007906": { "activation_energy_pred": 153.51929277175805, "activation_energy_ref": 135.7477697819122, "activation_energy_abs_error": 17.771522989845835, "enthalpy_of_reaction_pred": 96.3633642027853, "enthalpy_of_reaction_ref": 98.35705400360166, "enthalpy_of_reaction_abs_error": 1.9936898008163553 }, "002448": { "activation_energy_pred": 141.04317597617046, "activation_energy_ref": 114.60826527903555, "activation_energy_abs_error": 26.43491069713491, "enthalpy_of_reaction_pred": 28.56670425127959, "enthalpy_of_reaction_ref": 28.900559717265423, "enthalpy_of_reaction_abs_error": 0.3338554659858346 }, "011863": { "activation_energy_pred": 100.30437582594459, "activation_energy_ref": 77.62057152448688, "activation_energy_abs_error": 22.683804301457712, "enthalpy_of_reaction_pred": 21.303982831450412, "enthalpy_of_reaction_ref": 23.60456876765238, "enthalpy_of_reaction_abs_error": 2.300585936201969 }, "002810": { "activation_energy_pred": 145.41206886127475, "activation_energy_ref": 107.96447263282607, "activation_energy_abs_error": 37.447596228448674, "enthalpy_of_reaction_pred": 88.0759797609353, "enthalpy_of_reaction_ref": 75.35081650156644, "enthalpy_of_reaction_abs_error": 12.725163259368856 }, "008516": { "activation_energy_pred": 132.4179905380588, "activation_energy_ref": 87.37932441174053, "activation_energy_abs_error": 45.038666126318276, "enthalpy_of_reaction_pred": 97.35424712515669, "enthalpy_of_reaction_ref": 61.59359190351097, "enthalpy_of_reaction_abs_error": 35.76065522164572 }, "005209": { "activation_energy_pred": 134.17455571866594, "activation_energy_ref": 118.75843181481468, "activation_energy_abs_error": 15.416123903851258, "enthalpy_of_reaction_pred": 24.423012030369136, "enthalpy_of_reaction_ref": 22.316039856727002, "enthalpy_of_reaction_abs_error": 2.1069721736421343 }, "000549": { "activation_energy_pred": 83.43684607883915, "activation_energy_ref": 70.14035747465095, "activation_energy_abs_error": 13.296488604188198, "enthalpy_of_reaction_pred": -1.7903452802274842, "enthalpy_of_reaction_ref": -1.524391641287366, "enthalpy_of_reaction_abs_error": 0.26595363894011825 }, "005807": { "activation_energy_pred": 66.26529543506331, "activation_energy_ref": 54.40135888350778, "activation_energy_abs_error": 11.863936551555526, "enthalpy_of_reaction_pred": -26.08949694529292, "enthalpy_of_reaction_ref": -24.175933128368342, "enthalpy_of_reaction_abs_error": 1.9135638169245794 }, "011609": { "activation_energy_pred": 95.53012174530886, "activation_energy_ref": 76.27500802854775, "activation_energy_abs_error": 19.255113716761116, "enthalpy_of_reaction_pred": 62.31302377872635, "enthalpy_of_reaction_ref": 47.795259914244525, "enthalpy_of_reaction_abs_error": 14.517763864481822 }, "008724": { "activation_energy_pred": 72.55965399890556, "activation_energy_ref": 51.391597652691416, "activation_energy_abs_error": 21.168056346214144, "enthalpy_of_reaction_pred": 27.29432049865136, "enthalpy_of_reaction_ref": 25.358799613342853, "enthalpy_of_reaction_abs_error": 1.935520885308506 }, "006478": { "activation_energy_pred": 88.3237004915427, "activation_energy_ref": 63.104680846387055, "activation_energy_abs_error": 25.21901964515564, "enthalpy_of_reaction_pred": 24.006390801630914, "enthalpy_of_reaction_ref": 23.8321819450357, "enthalpy_of_reaction_abs_error": 0.17420885659521446 }, "003936": { "activation_energy_pred": 92.96283417363884, "activation_energy_ref": 75.99282474679057, "activation_energy_abs_error": 16.970009426848264, "enthalpy_of_reaction_pred": 17.543131739628734, "enthalpy_of_reaction_ref": 18.57269573022495, "enthalpy_of_reaction_abs_error": 1.0295639905962162 }, "009430": { "activation_energy_pred": 107.51079707971076, "activation_energy_ref": 91.59163471451029, "activation_energy_abs_error": 15.919162365200464, "enthalpy_of_reaction_pred": 47.65246054055751, "enthalpy_of_reaction_ref": 53.87813252984779, "enthalpy_of_reaction_abs_error": 6.2256719892902765 }, "004921": { "activation_energy_pred": 87.37785770199844, "activation_energy_ref": 82.33921637953608, "activation_energy_abs_error": 5.038641322462354, "enthalpy_of_reaction_pred": 21.439103229960892, "enthalpy_of_reaction_ref": 22.377075128257275, "enthalpy_of_reaction_abs_error": 0.9379718982963823 }, "007798": { "activation_energy_pred": 121.29307772754692, "activation_energy_ref": 116.61384817294311, "activation_energy_abs_error": 4.679229554603808, "enthalpy_of_reaction_pred": 42.36024493232253, "enthalpy_of_reaction_ref": 44.47416514038923, "enthalpy_of_reaction_abs_error": 2.113920208066702 }, "009602": { "activation_energy_pred": 53.41759754359373, "activation_energy_ref": 49.46333935993607, "activation_energy_abs_error": 3.9542581836576574, "enthalpy_of_reaction_pred": -15.201044832181651, "enthalpy_of_reaction_ref": -12.983402156824013, "enthalpy_of_reaction_abs_error": 2.217642675357638 }, "003338": { "activation_energy_pred": 80.0250560164859, "activation_energy_ref": 64.43239646748407, "activation_energy_abs_error": 15.592659549001837, "enthalpy_of_reaction_pred": -9.953869356773794, "enthalpy_of_reaction_ref": -16.109313881082926, "enthalpy_of_reaction_abs_error": 6.155444524309132 }, "001837": { "activation_energy_pred": 102.61268263380043, "activation_energy_ref": 91.49857587867882, "activation_energy_abs_error": 11.114106755121611, "enthalpy_of_reaction_pred": 36.52754773007473, "enthalpy_of_reaction_ref": 39.27654947488918, "enthalpy_of_reaction_abs_error": 2.74900174481445 }, "004579": { "activation_energy_pred": 69.76716576309991, "activation_energy_ref": 66.14515389580629, "activation_energy_abs_error": 3.6220118672936223, "enthalpy_of_reaction_pred": -15.043404367228504, "enthalpy_of_reaction_ref": -11.182754688052228, "enthalpy_of_reaction_abs_error": 3.8606496791762765 }, "011299": { "activation_energy_pred": 108.29899940433097, "activation_energy_ref": 117.20674269666779, "activation_energy_abs_error": 8.907743292336818, "enthalpy_of_reaction_pred": 27.90236229193397, "enthalpy_of_reaction_ref": 25.82963877977454, "enthalpy_of_reaction_abs_error": 2.0727235121594276 }, "009266": { "activation_energy_pred": 80.59931771017727, "activation_energy_ref": 61.47710443750839, "activation_energy_abs_error": 19.122213272668887, "enthalpy_of_reaction_pred": 68.77628284069942, "enthalpy_of_reaction_ref": 55.2346747428237, "enthalpy_of_reaction_abs_error": 13.541608097875724 }, "010179": { "activation_energy_pred": 105.0223297404882, "activation_energy_ref": 69.22353730117902, "activation_energy_abs_error": 35.79879243930918, "enthalpy_of_reaction_pred": 42.866946426715, "enthalpy_of_reaction_ref": 34.107905920769554, "enthalpy_of_reaction_abs_error": 8.75904050594545 }, "009868": { "activation_energy_pred": 97.62448792220675, "activation_energy_ref": 85.2001728429459, "activation_energy_abs_error": 12.42431507926085, "enthalpy_of_reaction_pred": 95.86792274159961, "enthalpy_of_reaction_ref": 72.00723109868704, "enthalpy_of_reaction_abs_error": 23.86069164291257 }, "010945": { "activation_energy_pred": 149.66836141428212, "activation_energy_ref": 132.87540808322956, "activation_energy_abs_error": 16.79295333105256, "enthalpy_of_reaction_pred": 98.36765011399984, "enthalpy_of_reaction_ref": 81.65387032358558, "enthalpy_of_reaction_abs_error": 16.713779790414264 }, "008186": { "activation_energy_pred": 100.16925542743411, "activation_energy_ref": 107.82124422810739, "activation_energy_abs_error": 7.65198880067328, "enthalpy_of_reaction_pred": 29.388686675549252, "enthalpy_of_reaction_ref": 30.20314433783642, "enthalpy_of_reaction_abs_error": 0.8144576622871682 }, "006820": { "activation_energy_pred": 81.86044142956962, "activation_energy_ref": 76.75226592645049, "activation_energy_abs_error": 5.108175503119128, "enthalpy_of_reaction_pred": 0.04504013282712549, "enthalpy_of_reaction_ref": 0.1369048664928414, "enthalpy_of_reaction_abs_error": 0.0918647336657159 }, "009054": { "activation_energy_pred": 94.53923882290837, "activation_energy_ref": 84.30483614577679, "activation_energy_abs_error": 10.234402677131584, "enthalpy_of_reaction_pred": -8.264864375436446, "enthalpy_of_reaction_ref": -5.966673678427469, "enthalpy_of_reaction_abs_error": 2.2981906970089767 }, "011897": { "activation_energy_pred": 67.40255878918106, "activation_energy_ref": 53.65004941061488, "activation_energy_abs_error": 13.752509378566174, "enthalpy_of_reaction_pred": -12.02571546722902, "enthalpy_of_reaction_ref": -9.029399656224996, "enthalpy_of_reaction_abs_error": 2.996315811004024 }, "001239": { "activation_energy_pred": 91.11618872737745, "activation_energy_ref": 68.8110768450133, "activation_energy_abs_error": 22.305111882364145, "enthalpy_of_reaction_pred": 53.44011760997819, "enthalpy_of_reaction_ref": 18.49388173542684, "enthalpy_of_reaction_abs_error": 34.94623587455135 }, "005699": { "activation_energy_pred": 87.90707926280447, "activation_energy_ref": 67.73129171406617, "activation_energy_abs_error": 20.1757875487383, "enthalpy_of_reaction_pred": -9.728668692579959, "enthalpy_of_reaction_ref": -6.35452227271162, "enthalpy_of_reaction_abs_error": 3.374146419868339 }, "001068": { "activation_energy_pred": 143.06998195376946, "activation_energy_ref": 132.53003560373327, "activation_energy_abs_error": 10.539946350036189, "enthalpy_of_reaction_pred": 119.84053344358108, "enthalpy_of_reaction_ref": 100.6961195160984, "enthalpy_of_reaction_abs_error": 19.144413927482674 }, "000986": { "activation_energy_pred": 93.22181493745302, "activation_energy_ref": 68.56255015812349, "activation_energy_abs_error": 24.659264779329533, "enthalpy_of_reaction_pred": 58.529652620462, "enthalpy_of_reaction_ref": 52.053173336869804, "enthalpy_of_reaction_abs_error": 6.476479283592198 }, "001854": { "activation_energy_pred": 118.57940972415963, "activation_energy_ref": 118.1057906729402, "activation_energy_abs_error": 0.4736190512194298, "enthalpy_of_reaction_pred": 18.579054794856347, "enthalpy_of_reaction_ref": 22.071429644624004, "enthalpy_of_reaction_abs_error": 3.492374849767657 }, "010328": { "activation_energy_pred": 98.27756984831649, "activation_energy_ref": 111.99893238718505, "activation_energy_abs_error": 13.721362538868561, "enthalpy_of_reaction_pred": 31.280372254666872, "enthalpy_of_reaction_ref": 31.758116020733723, "enthalpy_of_reaction_abs_error": 0.4777437660668511 }, "009205": { "activation_energy_pred": 108.47915993566858, "activation_energy_ref": 100.937093059998, "activation_energy_abs_error": 7.542066875670571, "enthalpy_of_reaction_pred": 56.63796704134438, "enthalpy_of_reaction_ref": 54.49935577949509, "enthalpy_of_reaction_abs_error": 2.1386112618492916 }, "006843": { "activation_energy_pred": 110.23572511630482, "activation_energy_ref": 93.69729877699865, "activation_energy_abs_error": 16.53842633930617, "enthalpy_of_reaction_pred": -16.191927754553035, "enthalpy_of_reaction_ref": -18.668766046641394, "enthalpy_of_reaction_abs_error": 2.4768382920883596 }, "009037": { "activation_energy_pred": 70.53284802130656, "activation_energy_ref": 76.3892628159083, "activation_energy_abs_error": 5.856414794601733, "enthalpy_of_reaction_pred": 17.047690278472146, "enthalpy_of_reaction_ref": 18.564133614767343, "enthalpy_of_reaction_abs_error": 1.5164433362951968 }, "010926": { "activation_energy_pred": 103.47970519086812, "activation_energy_ref": 86.7541746472125, "activation_energy_abs_error": 16.725530543655623, "enthalpy_of_reaction_pred": 2.792488235834753, "enthalpy_of_reaction_ref": 4.053426792292157, "enthalpy_of_reaction_abs_error": 1.260938556457404 }, "007991": { "activation_energy_pred": 83.75212700868724, "activation_energy_ref": 59.74180310469819, "activation_energy_abs_error": 24.010323903989047, "enthalpy_of_reaction_pred": 60.083537203317974, "enthalpy_of_reaction_ref": 49.86838296818314, "enthalpy_of_reaction_abs_error": 10.215154235134833 }, "000388": { "activation_energy_pred": 92.85023384157103, "activation_energy_ref": 62.747732323536184, "activation_energy_abs_error": 30.102501518034842, "enthalpy_of_reaction_pred": 32.091094645729754, "enthalpy_of_reaction_ref": 35.98626993308426, "enthalpy_of_reaction_abs_error": 3.8951752873545047 }, "004728": { "activation_energy_pred": 110.65234634501394, "activation_energy_ref": 98.06504568079254, "activation_energy_abs_error": 12.587300664221402, "enthalpy_of_reaction_pred": 79.22559365865891, "enthalpy_of_reaction_ref": 63.130472363351146, "enthalpy_of_reaction_abs_error": 16.095121295307763 }, "003955": { "activation_energy_pred": 92.76015357588767, "activation_energy_ref": 88.72397764242487, "activation_energy_abs_error": 4.0361759334628005, "enthalpy_of_reaction_pred": 3.2091094645729754, "enthalpy_of_reaction_ref": 2.554049120983109, "enthalpy_of_reaction_abs_error": 0.6550603435898665 }, "002887": { "activation_energy_pred": 106.02447269612458, "activation_energy_ref": 78.17724074338912, "activation_energy_abs_error": 27.847231952735456, "enthalpy_of_reaction_pred": 97.26416685950244, "enthalpy_of_reaction_ref": 76.06915342764114, "enthalpy_of_reaction_abs_error": 21.195013431861298 }, "003169": { "activation_energy_pred": 60.16235743576544, "activation_energy_ref": 59.00582061285968, "activation_energy_abs_error": 1.156536822905764, "enthalpy_of_reaction_pred": 28.003702590824105, "enthalpy_of_reaction_ref": 24.581704773037927, "enthalpy_of_reaction_abs_error": 3.4219978177861776 }, "008581": { "activation_energy_pred": 123.92792549845763, "activation_energy_ref": 112.14044398878468, "activation_energy_abs_error": 11.787481509672944, "enthalpy_of_reaction_pred": 43.53128838606062, "enthalpy_of_reaction_ref": 46.00512950390112, "enthalpy_of_reaction_abs_error": 2.473841117840493 }, "009453": { "activation_energy_pred": 61.029379992891336, "activation_energy_ref": 52.91581346583553, "activation_energy_abs_error": 8.11356652705581, "enthalpy_of_reaction_pred": 18.038573200872634, "enthalpy_of_reaction_ref": 18.647493162483443, "enthalpy_of_reaction_abs_error": 0.608919961610809 }, "005890": { "activation_energy_pred": 120.82015633277479, "activation_energy_ref": 105.71064059948549, "activation_energy_abs_error": 15.1095157332893, "enthalpy_of_reaction_pred": 34.545781885273755, "enthalpy_of_reaction_ref": 36.22950138148735, "enthalpy_of_reaction_abs_error": 1.6837194962135982 }, "004942": { "activation_energy_pred": 97.12904646099196, "activation_energy_ref": 86.30466189145227, "activation_energy_abs_error": 10.824384569539689, "enthalpy_of_reaction_pred": 20.99996193483821, "enthalpy_of_reaction_ref": 17.563359579333337, "enthalpy_of_reaction_abs_error": 3.436602355504874 }, "006629": { "activation_energy_pred": 65.51087321006344, "activation_energy_ref": 66.73166476588813, "activation_energy_abs_error": 1.2207915558246896, "enthalpy_of_reaction_pred": 12.340996397077106, "enthalpy_of_reaction_ref": 5.062799777952023, "enthalpy_of_reaction_abs_error": 7.278196619125083 }, "002289": { "activation_energy_pred": 131.11182668581023, "activation_energy_ref": 124.75460992092849, "activation_energy_abs_error": 6.357216764881741, "enthalpy_of_reaction_pred": 36.302347065880895, "enthalpy_of_reaction_ref": 37.525538693909766, "enthalpy_of_reaction_abs_error": 1.2231916280288715 }, "009661": { "activation_energy_pred": 89.76498474230175, "activation_energy_ref": 85.69031620814349, "activation_energy_abs_error": 4.074668534158263, "enthalpy_of_reaction_pred": 95.71028227667557, "enthalpy_of_reaction_ref": 66.85148091852898, "enthalpy_of_reaction_abs_error": 28.858801358146593 }, "002873": { "activation_energy_pred": 145.81743005677708, "activation_energy_ref": 146.29611574069713, "activation_energy_abs_error": 0.4786856839200482, "enthalpy_of_reaction_pred": 111.33920837077312, "enthalpy_of_reaction_ref": 141.8942929401237, "enthalpy_of_reaction_abs_error": 30.555084569350583 }, "011458": { "activation_energy_pred": 111.38424850360025, "activation_energy_ref": 92.7072584789712, "activation_energy_abs_error": 18.67699002462905, "enthalpy_of_reaction_pred": 81.36499996835482, "enthalpy_of_reaction_ref": 88.17931757390033, "enthalpy_of_reaction_abs_error": 6.8143176055455115 }, "008575": { "activation_energy_pred": 116.85662464320194, "activation_energy_ref": 107.67286685734871, "activation_energy_abs_error": 9.183757785853231, "enthalpy_of_reaction_pred": 75.6674231646175, "enthalpy_of_reaction_ref": 77.0066937749798, "enthalpy_of_reaction_abs_error": 1.3392706103622913 }, "000718": { "activation_energy_pred": 109.00838149650372, "activation_energy_ref": 91.54963870724896, "activation_energy_abs_error": 17.458742789254757, "enthalpy_of_reaction_pred": 88.44756085681729, "enthalpy_of_reaction_ref": 66.55415690047084, "enthalpy_of_reaction_abs_error": 21.893403956346447 }, "005864": { "activation_energy_pred": 81.8717014627764, "activation_energy_ref": 113.84382504530367, "activation_energy_abs_error": 31.972123582527274, "enthalpy_of_reaction_pred": 32.440155675198184, "enthalpy_of_reaction_ref": 33.59006359815248, "enthalpy_of_reaction_abs_error": 1.1499079229542986 }, "005058": { "activation_energy_pred": 80.2164765810594, "activation_energy_ref": 72.75177294493187, "activation_energy_abs_error": 7.464703636127524, "enthalpy_of_reaction_pred": 66.06261483731214, "enthalpy_of_reaction_ref": 52.3093101446575, "enthalpy_of_reaction_abs_error": 13.753304692654638 }, "008747": { "activation_energy_pred": 105.46147103566909, "activation_energy_ref": 76.53600113198627, "activation_energy_abs_error": 28.925469903682824, "enthalpy_of_reaction_pred": 21.033742034458555, "enthalpy_of_reaction_ref": 22.785925899108406, "enthalpy_of_reaction_abs_error": 1.7521838646498509 }, "009695": { "activation_energy_pred": 95.64272207740578, "activation_energy_ref": 87.42321945083677, "activation_energy_abs_error": 8.21950262656901, "enthalpy_of_reaction_pred": 14.300242175464518, "enthalpy_of_reaction_ref": 13.217182622640394, "enthalpy_of_reaction_abs_error": 1.0830595528241247 }, "000972": { "activation_energy_pred": 149.6796214474889, "activation_energy_ref": 125.19275603318238, "activation_energy_abs_error": 24.48686541430652, "enthalpy_of_reaction_pred": 58.16933155778679, "enthalpy_of_reaction_ref": 60.464734278444666, "enthalpy_of_reaction_abs_error": 2.2954027206578758 }, "002619": { "activation_energy_pred": 97.286686925916, "activation_energy_ref": 62.35845300779329, "activation_energy_abs_error": 34.928233918122714, "enthalpy_of_reaction_pred": 21.630523794534383, "enthalpy_of_reaction_ref": 21.583853859861847, "enthalpy_of_reaction_abs_error": 0.04666993467253633 }, "008323": { "activation_energy_pred": 98.66041097743437, "activation_energy_ref": 111.00468532851664, "activation_energy_abs_error": 12.344274351082277, "enthalpy_of_reaction_pred": 32.72165650539682, "enthalpy_of_reaction_ref": 33.87256032091682, "enthalpy_of_reaction_abs_error": 1.150903815519996 }, "007159": { "activation_energy_pred": 114.04161634095362, "activation_energy_ref": 106.5542870213103, "activation_energy_abs_error": 7.487329319643322, "enthalpy_of_reaction_pred": 87.08509683856391, "enthalpy_of_reaction_ref": 69.56468199848314, "enthalpy_of_reaction_abs_error": 17.520414840080775 }, "011800": { "activation_energy_pred": 98.32260998114361, "activation_energy_ref": 99.7249625462864, "activation_energy_abs_error": 1.4023525651427917, "enthalpy_of_reaction_pred": 67.44759892200818, "enthalpy_of_reaction_ref": 40.22425465955166, "enthalpy_of_reaction_abs_error": 27.22334426245652 }, "008111": { "activation_energy_pred": 118.02766809694003, "activation_energy_ref": 95.02346771277371, "activation_energy_abs_error": 23.004200384166325, "enthalpy_of_reaction_pred": 37.1581095897709, "enthalpy_of_reaction_ref": 39.408816042530816, "enthalpy_of_reaction_abs_error": 2.250706452759914 }, "007965": { "activation_energy_pred": 105.12367003940744, "activation_energy_ref": 82.3830638534273, "activation_energy_abs_error": 22.74060618598014, "enthalpy_of_reaction_pred": 3.6482507597247604, "enthalpy_of_reaction_ref": 4.097543907002546, "enthalpy_of_reaction_abs_error": 0.44929314727778547 }, "010773": { "activation_energy_pred": 99.60625376697863, "activation_energy_ref": 73.31388210595469, "activation_energy_abs_error": 26.292371661023935, "enthalpy_of_reaction_pred": 37.94631191439112, "enthalpy_of_reaction_ref": 39.8975896172924, "enthalpy_of_reaction_abs_error": 1.9512777029012796 }, "006616": { "activation_energy_pred": 128.5445391141402, "activation_energy_ref": 107.19822197163012, "activation_energy_abs_error": 21.346317142510088, "enthalpy_of_reaction_pred": 35.40154440913466, "enthalpy_of_reaction_ref": 37.20740294843563, "enthalpy_of_reaction_abs_error": 1.8058585393009707 }, "003364": { "activation_energy_pred": 99.62877383339219, "activation_energy_ref": 81.9525679598446, "activation_energy_abs_error": 17.676205873547588, "enthalpy_of_reaction_pred": 51.18811096821446, "enthalpy_of_reaction_ref": 54.21843103063293, "enthalpy_of_reaction_abs_error": 3.0303200624184683 }, "001433": { "activation_energy_pred": 117.23946577229071, "activation_energy_ref": 104.45264924777439, "activation_energy_abs_error": 12.786816524516325, "enthalpy_of_reaction_pred": 28.735604749410413, "enthalpy_of_reaction_ref": 28.666013438953087, "enthalpy_of_reaction_abs_error": 0.06959131045732647 }, "005093": { "activation_energy_pred": 79.81111538549885, "activation_energy_ref": 70.63361504374188, "activation_energy_abs_error": 9.177500341756968, "enthalpy_of_reaction_pred": 70.72426858582185, "enthalpy_of_reaction_ref": 56.02355276735034, "enthalpy_of_reaction_abs_error": 14.700715818471508 }, "004141": { "activation_energy_pred": 108.38907967001433, "activation_energy_ref": 77.95034229927114, "activation_energy_abs_error": 30.438737370743183, "enthalpy_of_reaction_pred": -1.1485233872954268, "enthalpy_of_reaction_ref": -1.945991772605339, "enthalpy_of_reaction_abs_error": 0.7974683853099123 }, "001601": { "activation_energy_pred": 79.94623578403844, "activation_energy_ref": 62.91286105912877, "activation_energy_abs_error": 17.033374724909663, "enthalpy_of_reaction_pred": 31.122731789713725, "enthalpy_of_reaction_ref": 13.365129710145993, "enthalpy_of_reaction_abs_error": 17.757602079567732 }, "004373": { "activation_energy_pred": 100.9124176192272, "activation_energy_ref": 76.23666996214888, "activation_energy_abs_error": 24.67574765707832, "enthalpy_of_reaction_pred": -2.252006641792832, "enthalpy_of_reaction_ref": -2.0461515681818128, "enthalpy_of_reaction_abs_error": 0.20585507361101918 }, "010541": { "activation_energy_pred": 73.79825765191345, "activation_energy_ref": 59.788492380670505, "activation_energy_abs_error": 14.00976527124294, "enthalpy_of_reaction_pred": 18.421414329961408, "enthalpy_of_reaction_ref": 14.196295784844551, "enthalpy_of_reaction_abs_error": 4.225118545116857 }, "006424": { "activation_energy_pred": 67.28995845711324, "activation_energy_ref": 56.09190680712345, "activation_energy_abs_error": 11.198051649989793, "enthalpy_of_reaction_pred": 35.58170494050137, "enthalpy_of_reaction_ref": 32.15142451194697, "enthalpy_of_reaction_abs_error": 3.430280428554397 }, "011493": { "activation_energy_pred": 86.34193464674172, "activation_energy_ref": 73.81942248239648, "activation_energy_abs_error": 12.522512164345244, "enthalpy_of_reaction_pred": 16.191927754553035, "enthalpy_of_reaction_ref": 16.954925725323847, "enthalpy_of_reaction_abs_error": 0.7629979707708117 }, "003156": { "activation_energy_pred": 119.73919314469094, "activation_energy_ref": 96.02027011537575, "activation_energy_abs_error": 23.718923029315192, "enthalpy_of_reaction_pred": 122.5316813805257, "enthalpy_of_reaction_ref": 93.73148059728555, "enthalpy_of_reaction_abs_error": 28.800200783240143 }, "002084": { "activation_energy_pred": 57.730190262635006, "activation_energy_ref": 48.52088605289464, "activation_energy_abs_error": 9.209304209740367, "enthalpy_of_reaction_pred": 13.444479651574511, "enthalpy_of_reaction_ref": 13.408218964352272, "enthalpy_of_reaction_abs_error": 0.03626068722223863 }, "001265": { "activation_energy_pred": 177.79592437038082, "activation_energy_ref": 156.10740007966524, "activation_energy_abs_error": 21.688524290715577, "enthalpy_of_reaction_pred": 112.2737911271106, "enthalpy_of_reaction_ref": 97.87326398334699, "enthalpy_of_reaction_abs_error": 14.400527143763611 }, "004717": { "activation_energy_pred": 71.32105034592678, "activation_energy_ref": 57.745266449812334, "activation_energy_abs_error": 13.575783896114444, "enthalpy_of_reaction_pred": 2.9276086343452334, "enthalpy_of_reaction_ref": 3.1009942651726305, "enthalpy_of_reaction_abs_error": 0.1733856308273971 }, "006040": { "activation_energy_pred": 122.98208270888426, "activation_energy_ref": 99.13896027256851, "activation_energy_abs_error": 23.843122436315753, "enthalpy_of_reaction_pred": 104.15530718342052, "enthalpy_of_reaction_ref": 81.53517860520515, "enthalpy_of_reaction_abs_error": 22.620128578215372 }, "009834": { "activation_energy_pred": 94.98964015126694, "activation_energy_ref": 66.03923663831665, "activation_energy_abs_error": 28.950403512950288, "enthalpy_of_reaction_pred": 13.489519784401637, "enthalpy_of_reaction_ref": 5.746515627106419, "enthalpy_of_reaction_abs_error": 7.743004157295218 }, "010125": { "activation_energy_pred": 74.5639399101201, "activation_energy_ref": 55.992423278454226, "activation_energy_abs_error": 18.571516631665872, "enthalpy_of_reaction_pred": 11.868075002304977, "enthalpy_of_reaction_ref": 15.236730990320211, "enthalpy_of_reaction_abs_error": 3.3686559880152345 }, "007192": { "activation_energy_pred": 98.4577303796541, "activation_energy_ref": 93.40281850623433, "activation_energy_abs_error": 5.054911873419769, "enthalpy_of_reaction_pred": 39.17365553416312, "enthalpy_of_reaction_ref": 41.2162118733977, "enthalpy_of_reaction_abs_error": 2.0425563392345794 }, "009008": { "activation_energy_pred": 68.28084137948463, "activation_energy_ref": 59.840504066232825, "activation_energy_abs_error": 8.440337313251803, "enthalpy_of_reaction_pred": 27.609601428499445, "enthalpy_of_reaction_ref": 29.694671735313023, "enthalpy_of_reaction_abs_error": 2.085070306813577 }, "003532": { "activation_energy_pred": 73.2690360910783, "activation_energy_ref": 75.05153321070247, "activation_energy_abs_error": 1.7824971196241677, "enthalpy_of_reaction_pred": 31.111471756506944, "enthalpy_of_reaction_ref": 30.60879016687977, "enthalpy_of_reaction_abs_error": 0.5026815896271728 }, "010919": { "activation_energy_pred": 117.39710623721476, "activation_energy_ref": 90.37167777738068, "activation_energy_abs_error": 27.025428459834075, "enthalpy_of_reaction_pred": 99.8089343647298, "enthalpy_of_reaction_ref": 63.28989226894919, "enthalpy_of_reaction_abs_error": 36.519042095780605 }, "006272": { "activation_energy_pred": 101.36281894758577, "activation_energy_ref": 108.63537411138532, "activation_energy_abs_error": 7.272555163799552, "enthalpy_of_reaction_pred": 15.26860503142234, "enthalpy_of_reaction_ref": 16.88451878837077, "enthalpy_of_reaction_abs_error": 1.61591375694843 }, "010317": { "activation_energy_pred": 97.37676719159936, "activation_energy_ref": 75.2460815347149, "activation_energy_abs_error": 22.130685656884452, "enthalpy_of_reaction_pred": 27.046599768073065, "enthalpy_of_reaction_ref": 29.15248794463696, "enthalpy_of_reaction_abs_error": 2.1058881765638944 }, "003700": { "activation_energy_pred": 78.34731106835534, "activation_energy_ref": 60.13782469579019, "activation_energy_abs_error": 18.209486372565152, "enthalpy_of_reaction_pred": 20.763501237437595, "enthalpy_of_reaction_ref": 21.62658788097906, "enthalpy_of_reaction_abs_error": 0.8630866435414646 }, "000185": { "activation_energy_pred": 87.9521193956607, "activation_energy_ref": 68.33640510187251, "activation_energy_abs_error": 19.615714293788187, "enthalpy_of_reaction_pred": 86.21807428146712, "enthalpy_of_reaction_ref": 62.76603934704326, "enthalpy_of_reaction_abs_error": 23.452034934423864 }, "001057": { "activation_energy_pred": 128.184218051465, "activation_energy_ref": 96.38421982395812, "activation_energy_abs_error": 31.799998227506876, "enthalpy_of_reaction_pred": 90.26042620348744, "enthalpy_of_reaction_ref": 42.30816729916842, "enthalpy_of_reaction_abs_error": 47.952258904319024 }, "004525": { "activation_energy_pred": 107.88237817559275, "activation_energy_ref": 90.07282627586392, "activation_energy_abs_error": 17.80955189972883, "enthalpy_of_reaction_pred": 108.56924020135193, "enthalpy_of_reaction_ref": 77.48502904380439, "enthalpy_of_reaction_abs_error": 31.084211157547543 }, "000343": { "activation_energy_pred": 97.89472871922771, "activation_energy_ref": 70.16705586831085, "activation_energy_abs_error": 27.72767285091686, "enthalpy_of_reaction_pred": 60.83795942834695, "enthalpy_of_reaction_ref": 50.21362498844974, "enthalpy_of_reaction_abs_error": 10.624334439897211 }, "001291": { "activation_energy_pred": 78.95535286163795, "activation_energy_ref": 69.04156778074685, "activation_energy_abs_error": 9.913785080891103, "enthalpy_of_reaction_pred": 10.381750618689694, "enthalpy_of_reaction_ref": 13.235126820130972, "enthalpy_of_reaction_abs_error": 2.8533762014412787 }, "005631": { "activation_energy_pred": 112.8930929536291, "activation_energy_ref": 88.4508569148602, "activation_energy_abs_error": 24.442236038768897, "enthalpy_of_reaction_pred": 76.48940558885806, "enthalpy_of_reaction_ref": 67.5523049342737, "enthalpy_of_reaction_abs_error": 8.937100654584356 }, "011003": { "activation_energy_pred": 131.71986847909284, "activation_energy_ref": 111.88997252457193, "activation_energy_abs_error": 19.829895954520907, "enthalpy_of_reaction_pred": 92.06203151695081, "enthalpy_of_reaction_ref": 72.83660211981623, "enthalpy_of_reaction_abs_error": 19.225429397134576 }, "008912": { "activation_energy_pred": 88.48134095646674, "activation_energy_ref": 81.24239499456598, "activation_energy_abs_error": 7.238945961900754, "enthalpy_of_reaction_pred": 64.38486988918157, "enthalpy_of_reaction_ref": 64.97633100961684, "enthalpy_of_reaction_abs_error": 0.5914611204352695 }, "007166": { "activation_energy_pred": 101.90330054159858, "activation_energy_ref": 90.48130066643353, "activation_energy_abs_error": 11.421999875165056, "enthalpy_of_reaction_pred": -17.453051473974483, "enthalpy_of_reaction_ref": -14.391573839442572, "enthalpy_of_reaction_abs_error": 3.0614776345319115 }, "006888": { "activation_energy_pred": 108.18639907223405, "activation_energy_ref": 71.06103093270212, "activation_energy_abs_error": 37.12536813953193, "enthalpy_of_reaction_pred": 86.18429418181768, "enthalpy_of_reaction_ref": 64.75912156241247, "enthalpy_of_reaction_abs_error": 21.425172619405203 }, "002414": { "activation_energy_pred": 93.68347629901837, "activation_energy_ref": 69.9047722289688, "activation_energy_abs_error": 23.77870407004957, "enthalpy_of_reaction_pred": 93.99875722886645, "enthalpy_of_reaction_ref": 66.89051526942058, "enthalpy_of_reaction_abs_error": 27.108241959445877 }, "011231": { "activation_energy_pred": 89.90010514081223, "activation_energy_ref": 73.49901126199984, "activation_energy_abs_error": 16.40109387881239, "enthalpy_of_reaction_pred": 63.91194849438034, "enthalpy_of_reaction_ref": 56.09167500509648, "enthalpy_of_reaction_abs_error": 7.8202734892838635 }, "006286": { "activation_energy_pred": 103.88506638639956, "activation_energy_ref": 72.25314853849704, "activation_energy_abs_error": 31.631917847902514, "enthalpy_of_reaction_pred": 9.210707164980704, "enthalpy_of_reaction_ref": 11.389863241114654, "enthalpy_of_reaction_abs_error": 2.1791560761339497 }, "007354": { "activation_energy_pred": 98.11992938339245, "activation_energy_ref": 84.7458954079193, "activation_energy_abs_error": 13.37403397547314, "enthalpy_of_reaction_pred": 96.09312340576435, "enthalpy_of_reaction_ref": 81.52364535801462, "enthalpy_of_reaction_abs_error": 14.569478047749726 }, "002626": { "activation_energy_pred": 80.2164765810594, "activation_energy_ref": 69.67678223215626, "activation_energy_abs_error": 10.53969434890314, "enthalpy_of_reaction_pred": 68.4835219772649, "enthalpy_of_reaction_ref": 48.87196604456403, "enthalpy_of_reaction_abs_error": 19.611555932700867 }, "000171": { "activation_energy_pred": 99.40357316922746, "activation_energy_ref": 81.58584955413244, "activation_energy_abs_error": 17.81772361509502, "enthalpy_of_reaction_pred": -5.990337667200947, "enthalpy_of_reaction_ref": -5.354440317430999, "enthalpy_of_reaction_abs_error": 0.635897349769948 }, "005403": { "activation_energy_pred": 143.08124198700534, "activation_energy_ref": 118.4255498481798, "activation_energy_abs_error": 24.655692138825543, "enthalpy_of_reaction_pred": 119.2775317831547, "enthalpy_of_reaction_ref": 82.38501308602281, "enthalpy_of_reaction_abs_error": 36.89251869713189 }, "007730": { "activation_energy_pred": 123.36492383800214, "activation_energy_ref": 104.92550052326987, "activation_energy_abs_error": 18.439423314732267, "enthalpy_of_reaction_pred": 141.9439786328876, "enthalpy_of_reaction_ref": 98.41310289676767, "enthalpy_of_reaction_abs_error": 43.530875736119924 }, "010787": { "activation_energy_pred": 130.84158588878927, "activation_energy_ref": 66.7619507565687, "activation_energy_abs_error": 64.07963513222057, "enthalpy_of_reaction_pred": 117.19442563946359, "enthalpy_of_reaction_ref": 58.89440103873494, "enthalpy_of_reaction_abs_error": 58.30002460072865 }, "011655": { "activation_energy_pred": 115.5279407245107, "activation_energy_ref": 98.9889333677711, "activation_energy_abs_error": 16.539007356739603, "enthalpy_of_reaction_pred": 23.623549672513036, "enthalpy_of_reaction_ref": 23.46499096194748, "enthalpy_of_reaction_abs_error": 0.1585587105655577 }, "003390": { "activation_energy_pred": 113.30971418236732, "activation_energy_ref": 105.064501271263, "activation_energy_abs_error": 8.245212911104318, "enthalpy_of_reaction_pred": 55.02778229248361, "enthalpy_of_reaction_ref": 22.2242031582864, "enthalpy_of_reaction_abs_error": 32.80357913419721 }, "008778": { "activation_energy_pred": 80.57679764373461, "activation_energy_ref": 80.10000355940429, "activation_energy_abs_error": 0.4767940843303222, "enthalpy_of_reaction_pred": 2.7699681694211904, "enthalpy_of_reaction_ref": 2.770482589985477, "enthalpy_of_reaction_abs_error": 0.0005144205642864108 }, "002242": { "activation_energy_pred": 124.17564622906502, "activation_energy_ref": 104.8982140905573, "activation_energy_abs_error": 19.27743213850772, "enthalpy_of_reaction_pred": 87.31029750272864, "enthalpy_of_reaction_ref": 56.699784625001485, "enthalpy_of_reaction_abs_error": 30.61051287772716 }, "000515": { "activation_energy_pred": 133.31879319477594, "activation_energy_ref": 110.44676278499537, "activation_energy_abs_error": 22.872030409780564, "enthalpy_of_reaction_pred": 32.91307706997031, "enthalpy_of_reaction_ref": 33.53274901842815, "enthalpy_of_reaction_abs_error": 0.6196719484578352 }, "004989": { "activation_energy_pred": 114.9761990972911, "activation_energy_ref": 95.95862145337742, "activation_energy_abs_error": 19.017577643913683, "enthalpy_of_reaction_pred": 108.55798016814515, "enthalpy_of_reaction_ref": 84.47807845301577, "enthalpy_of_reaction_abs_error": 24.07990171512938 }, "005067": { "activation_energy_pred": 87.41163780161878, "activation_energy_ref": 97.86136941620498, "activation_energy_abs_error": 10.449731614586199, "enthalpy_of_reaction_pred": 30.357049531507073, "enthalpy_of_reaction_ref": 24.51681050666957, "enthalpy_of_reaction_abs_error": 5.840239024837501 }, "000727": { "activation_energy_pred": 131.28072718394105, "activation_energy_ref": 112.51565768016735, "activation_energy_abs_error": 18.765069503773702, "enthalpy_of_reaction_pred": 20.93240173556842, "enthalpy_of_reaction_ref": 20.928533252619673, "enthalpy_of_reaction_abs_error": 0.003868482948746532 }, "005255": { "activation_energy_pred": 94.0325373284868, "activation_energy_ref": 64.37583013004041, "activation_energy_abs_error": 29.656707198446384, "enthalpy_of_reaction_pred": -7.330281619069865, "enthalpy_of_reaction_ref": -6.087645954452455, "enthalpy_of_reaction_abs_error": 1.24263566461741 }, "004387": { "activation_energy_pred": 108.36655960360076, "activation_energy_ref": 93.10107293105102, "activation_energy_abs_error": 15.265486672549741, "enthalpy_of_reaction_pred": 94.96712008488248, "enthalpy_of_reaction_ref": 83.41109325987054, "enthalpy_of_reaction_abs_error": 11.55602682501194 }, "007502": { "activation_energy_pred": 101.1601383498055, "activation_energy_ref": 96.74578794586705, "activation_energy_abs_error": 4.4143504039384425, "enthalpy_of_reaction_pred": 73.77573758547078, "enthalpy_of_reaction_ref": 65.95183655721485, "enthalpy_of_reaction_abs_error": 7.823901028255932 }, "011467": { "activation_energy_pred": 113.70381534466287, "activation_energy_ref": 113.50863773445599, "activation_energy_abs_error": 0.1951776102068834, "enthalpy_of_reaction_pred": 53.75539853985538, "enthalpy_of_reaction_ref": 32.86027688361355, "enthalpy_of_reaction_abs_error": 20.895121656241827 }, "002070": { "activation_energy_pred": 100.12421529460698, "activation_energy_ref": 92.29299324279418, "activation_energy_abs_error": 7.8312220518128015, "enthalpy_of_reaction_pred": 43.08088705770206, "enthalpy_of_reaction_ref": 45.10106546798488, "enthalpy_of_reaction_abs_error": 2.020178410282824 }, "009498": { "activation_energy_pred": 122.75688204471953, "activation_energy_ref": 85.15016190847382, "activation_energy_abs_error": 37.60672013624571, "enthalpy_of_reaction_pred": 87.96337942886748, "enthalpy_of_reaction_ref": 74.11833397380542, "enthalpy_of_reaction_abs_error": 13.845045455062063 }, "011807": { "activation_energy_pred": 109.49256292448263, "activation_energy_ref": 77.49237717944197, "activation_energy_abs_error": 32.00018574504065, "enthalpy_of_reaction_pred": 47.47230000921991, "enthalpy_of_reaction_ref": 61.01733290631091, "enthalpy_of_reaction_abs_error": 13.545032897091005 }, "007962": { "activation_energy_pred": 103.7949861207453, "activation_energy_ref": 80.08620688560768, "activation_energy_abs_error": 23.708779235137627, "enthalpy_of_reaction_pred": 61.18702045781538, "enthalpy_of_reaction_ref": 34.08322164422134, "enthalpy_of_reaction_abs_error": 27.10379881359404 }, "008116": { "activation_energy_pred": 123.50004423651262, "activation_energy_ref": 108.44678869607742, "activation_energy_abs_error": 15.053255540435202, "enthalpy_of_reaction_pred": 41.77472320545348, "enthalpy_of_reaction_ref": 42.61067843588535, "enthalpy_of_reaction_abs_error": 0.835955230431864 }, "005609": { "activation_energy_pred": 97.714568187861, "activation_energy_ref": 88.23937324041617, "activation_energy_abs_error": 9.475194947444834, "enthalpy_of_reaction_pred": 107.06039575135219, "enthalpy_of_reaction_ref": 70.74249458513805, "enthalpy_of_reaction_abs_error": 36.31790116621414 }, "000149": { "activation_energy_pred": 90.23790613707388, "activation_energy_ref": 83.1636228596326, "activation_energy_abs_error": 7.074283277441282, "enthalpy_of_reaction_pred": 98.52529057889478, "enthalpy_of_reaction_ref": 69.9938492035435, "enthalpy_of_reaction_abs_error": 28.531441375351278 }, "000975": { "activation_energy_pred": 58.84493355031009, "activation_energy_ref": 66.38129160084645, "activation_energy_abs_error": 7.536358050536364, "enthalpy_of_reaction_pred": 42.02244393603178, "enthalpy_of_reaction_ref": 34.699874177837046, "enthalpy_of_reaction_abs_error": 7.3225697581947315 }, "011209": { "activation_energy_pred": 104.17782724983408, "activation_energy_ref": 94.68911429919535, "activation_energy_abs_error": 9.488712950638728, "enthalpy_of_reaction_pred": 38.49805354163982, "enthalpy_of_reaction_ref": 36.446695266407914, "enthalpy_of_reaction_abs_error": 2.0513582752319053 }, "008324": { "activation_energy_pred": 96.97140599606792, "activation_energy_ref": 121.31716265832074, "activation_energy_abs_error": 24.345756662252825, "enthalpy_of_reaction_pred": -2.657367837324273, "enthalpy_of_reaction_ref": -2.9792929486720823, "enthalpy_of_reaction_abs_error": 0.32192511134780943 }, "005863": { "activation_energy_pred": 156.77344236915815, "activation_energy_ref": 137.86356071737828, "activation_energy_abs_error": 18.90988165177987, "enthalpy_of_reaction_pred": 27.846062125900062, "enthalpy_of_reaction_ref": 28.423913892096607, "enthalpy_of_reaction_abs_error": 0.5778517661965452 }, "007708": { "activation_energy_pred": 88.86418208558462, "activation_energy_ref": 64.89217320710304, "activation_energy_abs_error": 23.972008878481574, "enthalpy_of_reaction_pred": -5.179615276138065, "enthalpy_of_reaction_ref": -0.9752887430367991, "enthalpy_of_reaction_abs_error": 4.204326533101266 }, "008740": { "activation_energy_pred": 90.5306670005084, "activation_energy_ref": 78.32079972006613, "activation_energy_abs_error": 12.209867280442268, "enthalpy_of_reaction_pred": 17.250370876223315, "enthalpy_of_reaction_ref": 16.926608043548185, "enthalpy_of_reaction_abs_error": 0.3237628326751292 }, "009692": { "activation_energy_pred": 94.11135756099247, "activation_energy_ref": 87.40986109239748, "activation_energy_abs_error": 6.701496468594996, "enthalpy_of_reaction_pred": 2.860048435104545, "enthalpy_of_reaction_ref": 4.0794745213061105, "enthalpy_of_reaction_abs_error": 1.2194260862015653 }, "002874": { "activation_energy_pred": 74.22613891385845, "activation_energy_ref": 69.33957622337039, "activation_energy_abs_error": 4.886562690488063, "enthalpy_of_reaction_pred": 10.40427068513236, "enthalpy_of_reaction_ref": 12.380730157310609, "enthalpy_of_reaction_abs_error": 1.9764594721782487 }, "008572": { "activation_energy_pred": 197.54602261903347, "activation_energy_ref": 160.21497359569184, "activation_energy_abs_error": 37.33104902334162, "enthalpy_of_reaction_pred": 116.33866311557358, "enthalpy_of_reaction_ref": 89.74733178969473, "enthalpy_of_reaction_abs_error": 26.591331325878855 }, "002048": { "activation_energy_pred": 107.21803621627623, "activation_energy_ref": 83.39660268608714, "activation_energy_abs_error": 23.821433530189097, "enthalpy_of_reaction_pred": 42.85568639350822, "enthalpy_of_reaction_ref": 45.53352860370069, "enthalpy_of_reaction_abs_error": 2.677842210192466 }, "005897": { "activation_energy_pred": 95.5076016788953, "activation_energy_ref": 64.82868920543115, "activation_energy_abs_error": 30.678912473464152, "enthalpy_of_reaction_pred": -10.438050784752704, "enthalpy_of_reaction_ref": -7.166046423051739, "enthalpy_of_reaction_abs_error": 3.272004361700965 }, "004945": { "activation_energy_pred": 115.50542065812624, "activation_energy_ref": 77.2742106548103, "activation_energy_abs_error": 38.23121000331594, "enthalpy_of_reaction_pred": 102.95048363006208, "enthalpy_of_reaction_ref": 71.51895049528684, "enthalpy_of_reaction_abs_error": 31.431533134775236 }, "004179": { "activation_energy_pred": 105.07862990655121, "activation_energy_ref": 56.09648837908753, "activation_energy_abs_error": 48.98214152746368, "enthalpy_of_reaction_pred": 17.047690278443042, "enthalpy_of_reaction_ref": 17.2697723172314, "enthalpy_of_reaction_abs_error": 0.22208203878835775 }, "011699": { "activation_energy_pred": 99.44861330205458, "activation_energy_ref": 108.03343893354759, "activation_energy_abs_error": 8.584825631493004, "enthalpy_of_reaction_pred": -10.910972179524833, "enthalpy_of_reaction_ref": -9.665712374669965, "enthalpy_of_reaction_abs_error": 1.245259804854868 }, "009666": { "activation_energy_pred": 137.91288674404495, "activation_energy_ref": 86.54269454951282, "activation_energy_abs_error": 51.37019219453214, "enthalpy_of_reaction_pred": 73.25777605787152, "enthalpy_of_reaction_ref": 55.414063756150426, "enthalpy_of_reaction_abs_error": 17.843712301721098 }, "003952": { "activation_energy_pred": 132.62067113580997, "activation_energy_ref": 105.31967089872342, "activation_energy_abs_error": 27.301000237086555, "enthalpy_of_reaction_pred": 60.41007816637284, "enthalpy_of_reaction_ref": 51.87450683795032, "enthalpy_of_reaction_abs_error": 8.53557132842252 }, "010579": { "activation_energy_pred": 84.25882850307971, "activation_energy_ref": 80.194038611633, "activation_energy_abs_error": 4.064789891446708, "enthalpy_of_reaction_pred": 49.36398558833753, "enthalpy_of_reaction_ref": 34.49899685633136, "enthalpy_of_reaction_abs_error": 14.864988732006168 }, "002880": { "activation_energy_pred": 107.55583721253788, "activation_energy_ref": 64.23939213063568, "activation_energy_abs_error": 43.3164450819022, "enthalpy_of_reaction_pred": 86.31941458032816, "enthalpy_of_reaction_ref": 51.97005726280622, "enthalpy_of_reaction_abs_error": 34.349357317521935 }, "008586": { "activation_energy_pred": 155.46727851690957, "activation_energy_ref": 137.13383493409492, "activation_energy_abs_error": 18.333443582814652, "enthalpy_of_reaction_pred": 102.39874200281338, "enthalpy_of_reaction_ref": 83.43596597749274, "enthalpy_of_reaction_abs_error": 18.962776025320636 }, "009454": { "activation_energy_pred": 117.41962630365742, "activation_energy_ref": 98.76345836601104, "activation_energy_abs_error": 18.656167937646387, "enthalpy_of_reaction_pred": -10.291670353035443, "enthalpy_of_reaction_ref": -12.586635523795849, "enthalpy_of_reaction_abs_error": 2.294965170760406 }, "001639": { "activation_energy_pred": 98.05236918412265, "activation_energy_ref": 70.27150883243303, "activation_energy_abs_error": 27.780860351689626, "enthalpy_of_reaction_pred": 46.16613615697133, "enthalpy_of_reaction_ref": 42.46971797582228, "enthalpy_of_reaction_abs_error": 3.696418181149056 }, "005299": { "activation_energy_pred": 80.68939797580242, "activation_energy_ref": 67.61758304823888, "activation_energy_abs_error": 13.071814927563537, "enthalpy_of_reaction_pred": -33.30717823229497, "enthalpy_of_reaction_ref": -33.57674696907634, "enthalpy_of_reaction_abs_error": 0.26956873678136617 }, "006078": { "activation_energy_pred": 128.34185851638904, "activation_energy_ref": 93.78011389751919, "activation_energy_abs_error": 34.56174461886985, "enthalpy_of_reaction_pred": 38.77955437183846, "enthalpy_of_reaction_ref": 36.892043618427124, "enthalpy_of_reaction_abs_error": 1.887510753411334 }, "009030": { "activation_energy_pred": 138.1380874082388, "activation_energy_ref": 119.0939744215575, "activation_energy_abs_error": 19.044112986681284, "enthalpy_of_reaction_pred": 68.84384303994011, "enthalpy_of_reaction_ref": 73.7418410416285, "enthalpy_of_reaction_abs_error": 4.897998001688393 }, "006844": { "activation_energy_pred": 119.01855101934052, "activation_energy_ref": 92.97351306086057, "activation_energy_abs_error": 26.045037958479952, "enthalpy_of_reaction_pred": 79.0454331273213, "enthalpy_of_reaction_ref": 50.05409501772374, "enthalpy_of_reaction_abs_error": 28.991338109597564 }, "007996": { "activation_energy_pred": 83.21164541464532, "activation_energy_ref": 66.56456238764804, "activation_energy_abs_error": 16.64708302699728, "enthalpy_of_reaction_pred": -8.433764873538166, "enthalpy_of_reaction_ref": -6.2561801837873645, "enthalpy_of_reaction_abs_error": 2.1775846897508018 }, "010921": { "activation_energy_pred": 129.60298223578138, "activation_energy_ref": 137.06032954371767, "activation_energy_abs_error": 7.457347307936288, "enthalpy_of_reaction_pred": 102.80410319831572, "enthalpy_of_reaction_ref": 106.02469753354671, "enthalpy_of_reaction_abs_error": 3.2205943352309987 }, "000981": { "activation_energy_pred": 106.9928355520824, "activation_energy_ref": 89.88613079345669, "activation_energy_abs_error": 17.10670475862571, "enthalpy_of_reaction_pred": 10.606951282883529, "enthalpy_of_reaction_ref": 10.614208786020754, "enthalpy_of_reaction_abs_error": 0.007257503137225285 }, "001853": { "activation_energy_pred": 93.55961593371467, "activation_energy_ref": 66.8705257048714, "activation_energy_abs_error": 26.68909022884327, "enthalpy_of_reaction_pred": -8.884166201925837, "enthalpy_of_reaction_ref": -5.181571001798147, "enthalpy_of_reaction_abs_error": 3.702595200127689 }, "007398": { "activation_energy_pred": 121.8560793880024, "activation_energy_ref": 125.93034796128632, "activation_energy_abs_error": 4.074268573283916, "enthalpy_of_reaction_pred": 102.21858147144667, "enthalpy_of_reaction_ref": 102.40189194850973, "enthalpy_of_reaction_abs_error": 0.1833104770630598 }, "009202": { "activation_energy_pred": 137.3949252164166, "activation_energy_ref": 112.36223061539931, "activation_energy_abs_error": 25.032694601017283, "enthalpy_of_reaction_pred": 68.95644337200793, "enthalpy_of_reaction_ref": 60.15638460559421, "enthalpy_of_reaction_abs_error": 8.800058766413713 }, "003738": { "activation_energy_pred": 123.54508436933975, "activation_energy_ref": 113.65720856640837, "activation_energy_abs_error": 9.887875802931376, "enthalpy_of_reaction_pred": 34.5795619848941, "enthalpy_of_reaction_ref": 37.55415758021991, "enthalpy_of_reaction_abs_error": 2.974595595325809 }, "000720": { "activation_energy_pred": 82.56982352171326, "activation_energy_ref": 60.72374514222611, "activation_energy_abs_error": 21.846078379487153, "enthalpy_of_reaction_pred": 64.35108978953212, "enthalpy_of_reaction_ref": 42.176397091534454, "enthalpy_of_reaction_abs_error": 22.17469269799767 }, "005252": { "activation_energy_pred": 86.52209517807933, "activation_energy_ref": 72.23214422841556, "activation_energy_abs_error": 14.289950949663762, "enthalpy_of_reaction_pred": 49.780606817046646, "enthalpy_of_reaction_ref": 38.579612754663685, "enthalpy_of_reaction_abs_error": 11.20099406238296 }, "004380": { "activation_energy_pred": 69.98110639402876, "activation_energy_ref": 55.49474835663568, "activation_energy_abs_error": 14.486358037393074, "enthalpy_of_reaction_pred": 3.7833711582352407, "enthalpy_of_reaction_ref": 4.596620998694561, "enthalpy_of_reaction_abs_error": 0.8132498404593207 }, "007505": { "activation_energy_pred": 54.836361727910116, "activation_energy_ref": 44.430391900852555, "activation_energy_abs_error": 10.405969827057561, "enthalpy_of_reaction_pred": 44.72485190621228, "enthalpy_of_reaction_ref": 42.26094332241337, "enthalpy_of_reaction_abs_error": 2.4639085837989114 }, "003999": { "activation_energy_pred": 96.34084413637174, "activation_energy_ref": 78.89678324060515, "activation_energy_abs_error": 17.444060895766597, "enthalpy_of_reaction_pred": -6.36191876308294, "enthalpy_of_reaction_ref": -5.4044845726457424, "enthalpy_of_reaction_abs_error": 0.9574341904371977 }, "011460": { "activation_energy_pred": 98.93065177442622, "activation_energy_ref": 72.81283745841938, "activation_energy_abs_error": 26.117814316006843, "enthalpy_of_reaction_pred": 77.04114721607766, "enthalpy_of_reaction_ref": 38.219972530030645, "enthalpy_of_reaction_abs_error": 38.821174686047016 }, "002077": { "activation_energy_pred": 78.98913296125829, "activation_energy_ref": 75.46006451649009, "activation_energy_abs_error": 3.5290684447681997, "enthalpy_of_reaction_pred": 10.820891913870582, "enthalpy_of_reaction_ref": 12.540091202536132, "enthalpy_of_reaction_abs_error": 1.7191992886655498 }, "010780": { "activation_energy_pred": 77.0186271496932, "activation_energy_ref": 69.4593716681702, "activation_energy_abs_error": 7.559255481522996, "enthalpy_of_reaction_pred": 16.93508994637523, "enthalpy_of_reaction_ref": 17.64635837188689, "enthalpy_of_reaction_abs_error": 0.7112684255116619 }, "007737": { "activation_energy_pred": 80.68939797580242, "activation_energy_ref": 64.70418223144952, "activation_energy_abs_error": 15.9852157443529, "enthalpy_of_reaction_pred": 29.298606409865897, "enthalpy_of_reaction_ref": 30.47085022358806, "enthalpy_of_reaction_abs_error": 1.1722438137221616 }, "011652": { "activation_energy_pred": 92.60251311096363, "activation_energy_ref": 74.5310961365467, "activation_energy_abs_error": 18.071416974416934, "enthalpy_of_reaction_pred": 6.958700523158768, "enthalpy_of_reaction_ref": 9.880394464882556, "enthalpy_of_reaction_abs_error": 2.921693941723788 }, "003397": { "activation_energy_pred": 105.2137503050617, "activation_energy_ref": 74.03515301528387, "activation_energy_abs_error": 31.178597289777827, "enthalpy_of_reaction_pred": 3.828411291062366, "enthalpy_of_reaction_ref": 2.738455072394572, "enthalpy_of_reaction_abs_error": 1.089956218667794 }, "002245": { "activation_energy_pred": 95.84540267515695, "activation_energy_ref": 108.52789642615244, "activation_energy_abs_error": 12.68249375099549, "enthalpy_of_reaction_pred": 111.76708963271813, "enthalpy_of_reaction_ref": 79.19542000841466, "enthalpy_of_reaction_abs_error": 32.57166962430347 }, "000512": { "activation_energy_pred": 79.13551339297555, "activation_energy_ref": 64.60325223082327, "activation_energy_abs_error": 14.532261162152281, "enthalpy_of_reaction_pred": 9.66110849333927, "enthalpy_of_reaction_ref": 10.843753876746632, "enthalpy_of_reaction_abs_error": 1.1826453834073618 }, "005060": { "activation_energy_pred": 89.21324311505305, "activation_energy_ref": 65.11934304903843, "activation_energy_abs_error": 24.093900066014612, "enthalpy_of_reaction_pred": -5.87773733510403, "enthalpy_of_reaction_ref": -2.0381262870214414, "enthalpy_of_reaction_abs_error": 3.8396110480825882 }, "006281": { "activation_energy_pred": 140.4126141164743, "activation_energy_ref": 123.82690126620582, "activation_energy_abs_error": 16.585712850268465, "enthalpy_of_reaction_pred": 88.45882089005318, "enthalpy_of_reaction_ref": 75.25837124450481, "enthalpy_of_reaction_abs_error": 13.20044964554836 }, "011236": { "activation_energy_pred": 118.16278849542141, "activation_energy_ref": 105.10988030751469, "activation_energy_abs_error": 13.052908187906723, "enthalpy_of_reaction_pred": 69.06904370410484, "enthalpy_of_reaction_ref": 40.09930673468625, "enthalpy_of_reaction_abs_error": 28.96973696941859 }, "007353": { "activation_energy_pred": 81.79288123032893, "activation_energy_ref": 62.368340799672296, "activation_energy_abs_error": 19.424540430656634, "enthalpy_of_reaction_pred": 34.0278203576745, "enthalpy_of_reaction_ref": 28.677311119099613, "enthalpy_of_reaction_abs_error": 5.350509238574887 }, "002621": { "activation_energy_pred": 112.7016723890556, "activation_energy_ref": 96.82323422105401, "activation_energy_abs_error": 15.878438168001594, "enthalpy_of_reaction_pred": 25.166174222162226, "enthalpy_of_reaction_ref": 25.238627411890775, "enthalpy_of_reaction_abs_error": 0.07245318972854875 }, "000176": { "activation_energy_pred": 86.972496506467, "activation_energy_ref": 83.35203213311615, "activation_energy_abs_error": 3.620464373350842, "enthalpy_of_reaction_pred": 16.011767223244533, "enthalpy_of_reaction_ref": 13.864969163114438, "enthalpy_of_reaction_abs_error": 2.146798060130095 }, "001898": { "activation_energy_pred": 122.62176164620905, "activation_energy_ref": 118.83949687425047, "activation_energy_abs_error": 3.7822647719585802, "enthalpy_of_reaction_pred": 41.695902973006014, "enthalpy_of_reaction_ref": 41.15443727027741, "enthalpy_of_reaction_abs_error": 0.5414657027286012 }, "005404": { "activation_energy_pred": 136.21262172950082, "activation_energy_ref": 118.06735722511075, "activation_energy_abs_error": 18.14526450439007, "enthalpy_of_reaction_pred": 105.82179209837341, "enthalpy_of_reaction_ref": 82.56495763346902, "enthalpy_of_reaction_abs_error": 23.256834464904387 }, "000344": { "activation_energy_pred": 97.1628265606414, "activation_energy_ref": 77.44283938710578, "activation_energy_abs_error": 19.71998717353563, "enthalpy_of_reaction_pred": 65.58969344254001, "enthalpy_of_reaction_ref": 37.1794745735242, "enthalpy_of_reaction_abs_error": 28.410218869015807 }, "001296": { "activation_energy_pred": 103.77246605430264, "activation_energy_ref": 87.8476010177983, "activation_energy_abs_error": 15.924865036504343, "enthalpy_of_reaction_pred": 13.061638522456633, "enthalpy_of_reaction_ref": 10.330042260611663, "enthalpy_of_reaction_abs_error": 2.7315962618449703 }, "005636": { "activation_energy_pred": 85.39609185719746, "activation_energy_ref": 70.67581034800969, "activation_energy_abs_error": 14.720281509187771, "enthalpy_of_reaction_pred": 40.94148074800614, "enthalpy_of_reaction_ref": 6.322965638159076, "enthalpy_of_reaction_abs_error": 34.61851510984707 }, "011004": { "activation_energy_pred": 80.8920785735827, "activation_energy_ref": 63.79480438280734, "activation_energy_abs_error": 17.09727419077535, "enthalpy_of_reaction_pred": 46.03101575846085, "enthalpy_of_reaction_ref": 15.08154181620921, "enthalpy_of_reaction_abs_error": 30.949473942251643 }, "007161": { "activation_energy_pred": 88.16606002661865, "activation_energy_ref": 100.71950647962512, "activation_energy_abs_error": 12.553446453006472, "enthalpy_of_reaction_pred": 47.56238027487416, "enthalpy_of_reaction_ref": 42.55992063964368, "enthalpy_of_reaction_abs_error": 5.00245963523048 }, "008915": { "activation_energy_pred": 110.6185662454227, "activation_energy_ref": 100.01348128900281, "activation_energy_abs_error": 10.605084956419887, "enthalpy_of_reaction_pred": 8.625185438111657, "enthalpy_of_reaction_ref": 7.051610975759104, "enthalpy_of_reaction_abs_error": 1.5735744623525534 }, "002413": { "activation_energy_pred": 115.51668069130392, "activation_energy_ref": 77.06813554710243, "activation_energy_abs_error": 38.44854514420149, "enthalpy_of_reaction_pred": 44.781152072246186, "enthalpy_of_reaction_ref": 58.40908830409171, "enthalpy_of_reaction_abs_error": 13.627936231845524 }, "011838": { "activation_energy_pred": 90.50814693409484, "activation_energy_ref": 62.05654396637692, "activation_energy_abs_error": 28.451602967717918, "enthalpy_of_reaction_pred": 39.342556032323046, "enthalpy_of_reaction_ref": 31.83368623087881, "enthalpy_of_reaction_abs_error": 7.508869801444234 }, "008129": { "activation_energy_pred": 100.21429556029034, "activation_energy_ref": 82.31367235232028, "activation_energy_abs_error": 17.900623207970057, "enthalpy_of_reaction_pred": 25.672875716583803, "enthalpy_of_reaction_ref": 27.860652749222936, "enthalpy_of_reaction_abs_error": 2.187777032639133 }, "006275": { "activation_energy_pred": 104.13278711700696, "activation_energy_ref": 63.530914695729734, "activation_energy_abs_error": 40.60187242127722, "enthalpy_of_reaction_pred": 32.02353444643086, "enthalpy_of_reaction_ref": -4.282363324397011, "enthalpy_of_reaction_abs_error": 36.30589777082787 }, "010310": { "activation_energy_pred": 75.44222250042367, "activation_energy_ref": 114.87001666487777, "activation_energy_abs_error": 39.4277941644541, "enthalpy_of_reaction_pred": 34.59082201810088, "enthalpy_of_reaction_ref": 35.56972533167573, "enthalpy_of_reaction_abs_error": 0.9789033135748468 }, "003707": { "activation_energy_pred": 64.04706889289082, "activation_energy_ref": 51.168534922850085, "activation_energy_abs_error": 12.878533970040735, "enthalpy_of_reaction_pred": 25.244994454609696, "enthalpy_of_reaction_ref": 27.72444291220745, "enthalpy_of_reaction_abs_error": 2.479448457597755 }, "000182": { "activation_energy_pred": 89.4271837460401, "activation_energy_ref": 81.21478106462746, "activation_energy_abs_error": 8.212402681412641, "enthalpy_of_reaction_pred": 62.504444343270734, "enthalpy_of_reaction_ref": 73.6360152749985, "enthalpy_of_reaction_abs_error": 11.131570931727765 }, "001050": { "activation_energy_pred": 87.01753663929412, "activation_energy_ref": 74.07369345345069, "activation_energy_abs_error": 12.943843185843434, "enthalpy_of_reaction_pred": 25.650355650141137, "enthalpy_of_reaction_ref": 19.932689245208167, "enthalpy_of_reaction_abs_error": 5.71766640493297 }, "004522": { "activation_energy_pred": 94.74191942068865, "activation_energy_ref": 69.0136696517875, "activation_energy_abs_error": 25.72824976890115, "enthalpy_of_reaction_pred": 29.298606409865897, "enthalpy_of_reaction_ref": 22.342681397974957, "enthalpy_of_reaction_abs_error": 6.95592501189094 }, "001262": { "activation_energy_pred": 59.58809574213228, "activation_energy_ref": 48.936830692517105, "activation_energy_abs_error": 10.651265049615176, "enthalpy_of_reaction_pred": 16.27074798702961, "enthalpy_of_reaction_ref": 16.37633553048363, "enthalpy_of_reaction_abs_error": 0.10558754345402122 }, "004710": { "activation_energy_pred": 94.02127729530912, "activation_energy_ref": 130.69293592264876, "activation_energy_abs_error": 36.67165862733964, "enthalpy_of_reaction_pred": 70.89316908398177, "enthalpy_of_reaction_ref": 71.2696274361515, "enthalpy_of_reaction_abs_error": 0.37645835216972046 }, "009833": { "activation_energy_pred": 102.46630220205407, "activation_energy_ref": 83.19928735931171, "activation_energy_abs_error": 19.267014842742356, "enthalpy_of_reaction_pred": 94.53923882290837, "enthalpy_of_reaction_ref": 60.521233346895315, "enthalpy_of_reaction_abs_error": 34.01800547601306 }, "006047": { "activation_energy_pred": 79.74355518625816, "activation_energy_ref": 52.07349560695002, "activation_energy_abs_error": 27.670059579308145, "enthalpy_of_reaction_pred": 6.54207929444965, "enthalpy_of_reaction_ref": 6.63939436970395, "enthalpy_of_reaction_abs_error": 0.09731507525430061 }, "007195": { "activation_energy_pred": 83.90976747361128, "activation_energy_ref": 60.96891546930419, "activation_energy_abs_error": 22.94085200430709, "enthalpy_of_reaction_pred": 43.666408784571104, "enthalpy_of_reaction_ref": 1.7446820971090347, "enthalpy_of_reaction_abs_error": 41.92172668746207 }, "010122": { "activation_energy_pred": 75.4872626332508, "activation_energy_ref": 69.96705887978896, "activation_energy_abs_error": 5.5202037534618285, "enthalpy_of_reaction_pred": 12.183355932153063, "enthalpy_of_reaction_ref": 10.837315629789373, "enthalpy_of_reaction_abs_error": 1.34604030236369 }, "003535": { "activation_energy_pred": 84.13496813777601, "activation_energy_ref": 59.901635785994586, "activation_energy_abs_error": 24.233332351781428, "enthalpy_of_reaction_pred": 69.54196509890608, "enthalpy_of_reaction_ref": 34.974376806698274, "enthalpy_of_reaction_abs_error": 34.5675882922078 }, "001606": { "activation_energy_pred": 111.02392744092504, "activation_energy_ref": 80.76453060875065, "activation_energy_abs_error": 30.25939683217439, "enthalpy_of_reaction_pred": 97.87220865278505, "enthalpy_of_reaction_ref": 44.77369579541846, "enthalpy_of_reaction_abs_error": 53.098512857366586 }, "004374": { "activation_energy_pred": 79.31567392434226, "activation_energy_ref": 71.22525574086467, "activation_energy_abs_error": 8.090418183477595, "enthalpy_of_reaction_pred": -12.949038190359715, "enthalpy_of_reaction_ref": -8.842671794409398, "enthalpy_of_reaction_abs_error": 4.106366395950317 }, "010546": { "activation_energy_pred": 105.146190105821, "activation_energy_ref": 105.14220062104869, "activation_energy_abs_error": 0.003989484772318974, "enthalpy_of_reaction_pred": 17.250370876223315, "enthalpy_of_reaction_ref": 17.960450258280616, "enthalpy_of_reaction_abs_error": 0.7100793820573017 }, "011494": { "activation_energy_pred": 56.27764597866917, "activation_energy_ref": 64.11399716805317, "activation_energy_abs_error": 7.836351189384004, "enthalpy_of_reaction_pred": -20.40318017473328, "enthalpy_of_reaction_ref": -19.9748359801888, "enthalpy_of_reaction_abs_error": 0.42834419454447925 }, "006423": { "activation_energy_pred": 82.98644475048059, "activation_energy_ref": 64.18194916244829, "activation_energy_abs_error": 18.804495588032296, "enthalpy_of_reaction_pred": 19.299696920264978, "enthalpy_of_reaction_ref": 19.948891790234484, "enthalpy_of_reaction_abs_error": 0.6491948699695058 }, "003151": { "activation_energy_pred": 124.70486778987106, "activation_energy_ref": 114.31923266881495, "activation_energy_abs_error": 10.385635121056112, "enthalpy_of_reaction_pred": 26.95651950238971, "enthalpy_of_reaction_ref": 28.958695706824074, "enthalpy_of_reaction_abs_error": 2.002176204434363 }, "002083": { "activation_energy_pred": 94.17891776023316, "activation_energy_ref": 93.50272880404373, "activation_energy_abs_error": 0.676188956189435, "enthalpy_of_reaction_pred": 15.842866725084605, "enthalpy_of_reaction_ref": 15.520154419064056, "enthalpy_of_reaction_abs_error": 0.32271230602054857 }, "010774": { "activation_energy_pred": 139.7370121239219, "activation_energy_ref": 85.5863057008537, "activation_energy_abs_error": 54.150706423068186, "enthalpy_of_reaction_pred": 63.01114583766321, "enthalpy_of_reaction_ref": 53.76383300111047, "enthalpy_of_reaction_abs_error": 9.247312836552737 }, "006611": { "activation_energy_pred": 116.15850258423598, "activation_energy_ref": 101.52205247574602, "activation_energy_abs_error": 14.636450108489953, "enthalpy_of_reaction_pred": 60.353778000338934, "enthalpy_of_reaction_ref": 62.38329497742234, "enthalpy_of_reaction_abs_error": 2.0295169770834036 }, "003363": { "activation_energy_pred": 121.13543726262287, "activation_energy_ref": 80.33388731314335, "activation_energy_abs_error": 40.80154994947952, "enthalpy_of_reaction_pred": 15.471285629202612, "enthalpy_of_reaction_ref": 16.613111412589205, "enthalpy_of_reaction_abs_error": 1.1418257833865937 }, "009659": { "activation_energy_pred": 120.7525961335341, "activation_energy_ref": 112.58944400653127, "activation_energy_abs_error": 8.163152127002832, "enthalpy_of_reaction_pred": 120.2571546723193, "enthalpy_of_reaction_ref": 107.27387049494428, "enthalpy_of_reaction_abs_error": 12.983284177375026 }, "001434": { "activation_energy_pred": 90.1027857385634, "activation_energy_ref": 83.61601381294895, "activation_energy_abs_error": 6.486771925614448, "enthalpy_of_reaction_pred": 89.38214361318387, "enthalpy_of_reaction_ref": 66.90732342377305, "enthalpy_of_reaction_abs_error": 22.47482018941082 }, "005094": { "activation_energy_pred": 138.84746950038243, "activation_energy_ref": 120.17294391567702, "activation_energy_abs_error": 18.674525584705407, "enthalpy_of_reaction_pred": 113.89523590920726, "enthalpy_of_reaction_ref": 89.57307900398155, "enthalpy_of_reaction_abs_error": 24.32215690522571 }, "004146": { "activation_energy_pred": 97.89472871919861, "activation_energy_ref": 88.87170221508131, "activation_energy_abs_error": 9.023026504117297, "enthalpy_of_reaction_pred": 52.584355086117284, "enthalpy_of_reaction_ref": 46.22066883469233, "enthalpy_of_reaction_abs_error": 6.3636862514249515 }, "010789": { "activation_energy_pred": 101.56549954533693, "activation_energy_ref": 106.02952226545312, "activation_energy_abs_error": 4.464022720116191, "enthalpy_of_reaction_pred": 85.3060115915141, "enthalpy_of_reaction_ref": 94.32126750599127, "enthalpy_of_reaction_abs_error": 9.015255914477166 }, "008776": { "activation_energy_pred": 100.6646968886489, "activation_energy_ref": 78.99009157420369, "activation_energy_abs_error": 21.674605314445216, "enthalpy_of_reaction_pred": 50.28730831149733, "enthalpy_of_reaction_ref": 53.21981474925997, "enthalpy_of_reaction_abs_error": 2.9325064377626404 }, "004987": { "activation_energy_pred": 127.79011688914034, "activation_energy_ref": 133.97507886317908, "activation_energy_abs_error": 6.1849619740387425, "enthalpy_of_reaction_pred": 92.61377314417041, "enthalpy_of_reaction_ref": 100.95319319548435, "enthalpy_of_reaction_abs_error": 8.339420051313937 }, "005855": { "activation_energy_pred": 91.5778500889428, "activation_energy_ref": 87.9031809104199, "activation_energy_abs_error": 3.6746691785228904, "enthalpy_of_reaction_pred": 103.90758645284222, "enthalpy_of_reaction_ref": 70.9006462940597, "enthalpy_of_reaction_abs_error": 33.00694015878253 }, "005069": { "activation_energy_pred": 119.72793311148416, "activation_energy_ref": 97.94059041360742, "activation_energy_abs_error": 21.78734269787674, "enthalpy_of_reaction_pred": 68.81006294031977, "enthalpy_of_reaction_ref": 36.12224978787708, "enthalpy_of_reaction_abs_error": 32.687813152442686 }, "000729": { "activation_energy_pred": 98.80679140912252, "activation_energy_ref": 102.40534262295114, "activation_energy_abs_error": 3.598551213828614, "enthalpy_of_reaction_pred": 13.60212011646945, "enthalpy_of_reaction_ref": 16.83503201251733, "enthalpy_of_reaction_abs_error": 3.232911896047881 }, "004389": { "activation_energy_pred": 184.6307645282941, "activation_energy_ref": 159.39435570387286, "activation_energy_abs_error": 25.236408824421233, "enthalpy_of_reaction_pred": 73.15643575901049, "enthalpy_of_reaction_ref": 62.68851494693081, "enthalpy_of_reaction_abs_error": 10.467920812079683 }, "011469": { "activation_energy_pred": 77.04114721610676, "activation_energy_ref": 90.5674640519428, "activation_energy_abs_error": 13.526316835836042, "enthalpy_of_reaction_pred": -7.296501519449521, "enthalpy_of_reaction_ref": -4.755937553476542, "enthalpy_of_reaction_abs_error": 2.5405639659729786 }, "002842": { "activation_energy_pred": 99.50491346808849, "activation_energy_ref": 78.7593581060355, "activation_energy_abs_error": 20.745555362052983, "enthalpy_of_reaction_pred": 60.30873786751181, "enthalpy_of_reaction_ref": 62.59409146627877, "enthalpy_of_reaction_abs_error": 2.28535359876696 }, "003990": { "activation_energy_pred": 78.66259199820342, "activation_energy_ref": 51.420275587646756, "activation_energy_abs_error": 27.24231641055667, "enthalpy_of_reaction_pred": 30.030508568452206, "enthalpy_of_reaction_ref": 25.93380026583327, "enthalpy_of_reaction_abs_error": 4.096708302618936 }, "009496": { "activation_energy_pred": 111.40676857004291, "activation_energy_ref": 94.3687629433698, "activation_energy_abs_error": 17.03800562667311, "enthalpy_of_reaction_pred": 18.241253798623802, "enthalpy_of_reaction_ref": 18.465711706667207, "enthalpy_of_reaction_abs_error": 0.22445790804340504 }, "008544": { "activation_energy_pred": 67.22239825784345, "activation_energy_ref": 51.600723397685215, "activation_energy_abs_error": 15.621674860158237, "enthalpy_of_reaction_pred": -6.305618597049033, "enthalpy_of_reaction_ref": -6.7101493861409836, "enthalpy_of_reaction_abs_error": 0.4045307890919503 }, "007168": { "activation_energy_pred": 92.21967198184575, "activation_energy_ref": 97.54980532615446, "activation_energy_abs_error": 5.330133344308706, "enthalpy_of_reaction_pred": -19.006936056830455, "enthalpy_of_reaction_ref": -16.941402582859155, "enthalpy_of_reaction_abs_error": 2.0655334739713 }, "007954": { "activation_energy_pred": 95.46256154603907, "activation_energy_ref": 98.44731966932886, "activation_energy_abs_error": 2.9847581232897937, "enthalpy_of_reaction_pred": 86.27437444750103, "enthalpy_of_reaction_ref": 92.66923529680935, "enthalpy_of_reaction_abs_error": 6.394860849308316 }, "008120": { "activation_energy_pred": 109.13224186180742, "activation_energy_ref": 77.91382796355174, "activation_energy_abs_error": 31.218413898255676, "enthalpy_of_reaction_pred": 17.610691938898526, "enthalpy_of_reaction_ref": 18.602832750126254, "enthalpy_of_reaction_abs_error": 0.9921408112277277 }, "011831": { "activation_energy_pred": 110.41588564761332, "activation_energy_ref": 70.82858612074051, "activation_energy_abs_error": 39.58729952687281, "enthalpy_of_reaction_pred": 60.48889839882031, "enthalpy_of_reaction_ref": 56.8937490513199, "enthalpy_of_reaction_abs_error": 3.59514934750041 }, "006886": { "activation_energy_pred": 103.1193841281929, "activation_energy_ref": 108.62546699220547, "activation_energy_abs_error": 5.506082864012569, "enthalpy_of_reaction_pred": 92.01699138409458, "enthalpy_of_reaction_ref": 100.41681072959909, "enthalpy_of_reaction_abs_error": 8.399819345504511 }, "006288": { "activation_energy_pred": 101.27273868190241, "activation_energy_ref": 88.79734278441174, "activation_energy_abs_error": 12.475395897490671, "enthalpy_of_reaction_pred": 109.67272345584934, "enthalpy_of_reaction_ref": 71.59806036078953, "enthalpy_of_reaction_abs_error": 38.074663095059805 }, "008312": { "activation_energy_pred": 93.93119702962576, "activation_energy_ref": 73.51138323836494, "activation_energy_abs_error": 20.41981379126082, "enthalpy_of_reaction_pred": 62.74090504064225, "enthalpy_of_reaction_ref": 28.142286583723035, "enthalpy_of_reaction_abs_error": 34.59861845691921 }, "002628": { "activation_energy_pred": 96.79124546473031, "activation_energy_ref": 69.12260416298523, "activation_energy_abs_error": 27.668641301745083, "enthalpy_of_reaction_pred": 59.29533487869776, "enthalpy_of_reaction_ref": 58.38044400361832, "enthalpy_of_reaction_abs_error": 0.9148908750794362 }, "001891": { "activation_energy_pred": 105.42769093604875, "activation_energy_ref": 91.14409660550882, "activation_energy_abs_error": 14.283594330539927, "enthalpy_of_reaction_pred": 86.4207548792183, "enthalpy_of_reaction_ref": 67.17449517353089, "enthalpy_of_reaction_abs_error": 19.246259705687407 }, "000943": { "activation_energy_pred": 71.29853027951322, "activation_energy_ref": 67.7240434778796, "activation_energy_abs_error": 3.5744868016336113, "enthalpy_of_reaction_pred": -30.537210062873783, "enthalpy_of_reaction_ref": -28.11153479278437, "enthalpy_of_reaction_abs_error": 2.425675270089414 }, "004719": { "activation_energy_pred": 58.75485328465584, "activation_energy_ref": 54.61463654480758, "activation_energy_abs_error": 4.140216739848256, "enthalpy_of_reaction_pred": 17.02517021202948, "enthalpy_of_reaction_ref": 15.078222165757325, "enthalpy_of_reaction_abs_error": 1.946948046272155 }, "010917": { "activation_energy_pred": 96.04808327290812, "activation_energy_ref": 69.83449499827111, "activation_energy_abs_error": 26.213588274637004, "enthalpy_of_reaction_pred": 20.740981170994928, "enthalpy_of_reaction_ref": 19.876352638966637, "enthalpy_of_reaction_abs_error": 0.8646285320282914 }, "009006": { "activation_energy_pred": 101.70061994384741, "activation_energy_ref": 104.38957011522143, "activation_energy_abs_error": 2.6889501713740174, "enthalpy_of_reaction_pred": 69.54196509887697, "enthalpy_of_reaction_ref": 60.39646194042871, "enthalpy_of_reaction_abs_error": 9.145503158448264 }, "006872": { "activation_energy_pred": 114.46949760286952, "activation_energy_ref": 104.99222040292807, "activation_energy_abs_error": 9.477277199941454, "enthalpy_of_reaction_pred": 121.15795732903644, "enthalpy_of_reaction_ref": 64.1519645646622, "enthalpy_of_reaction_abs_error": 57.00599276437424 }, "010319": { "activation_energy_pred": 133.36383332763216, "activation_energy_ref": 110.80915200308664, "activation_energy_abs_error": 22.554681324545527, "enthalpy_of_reaction_pred": 101.38533901399933, "enthalpy_of_reaction_ref": 77.82603688133531, "enthalpy_of_reaction_abs_error": 23.559302132664016 }, "009234": { "activation_energy_pred": 110.05556458493811, "activation_energy_ref": 83.72185143950628, "activation_energy_abs_error": 26.33371314543183, "enthalpy_of_reaction_pred": 81.90548156239674, "enthalpy_of_reaction_ref": 77.40941873574047, "enthalpy_of_reaction_abs_error": 4.496062826656271 }, "001059": { "activation_energy_pred": 130.48126482611406, "activation_energy_ref": 103.14589219138725, "activation_energy_abs_error": 27.33537263472681, "enthalpy_of_reaction_pred": 21.258942698623287, "enthalpy_of_reaction_ref": 21.494967208855087, "enthalpy_of_reaction_abs_error": 0.23602451023180038 }, "001865": { "activation_energy_pred": 85.71137278704555, "activation_energy_ref": 67.87143936112989, "activation_energy_abs_error": 17.83993342591566, "enthalpy_of_reaction_pred": -20.06537917847163, "enthalpy_of_reaction_ref": -20.881480836949777, "enthalpy_of_reaction_abs_error": 0.8161016584781464 }, "006618": { "activation_energy_pred": 90.41806666841148, "activation_energy_ref": 93.14615653580404, "activation_energy_abs_error": 2.728089867392555, "enthalpy_of_reaction_pred": 28.330243553878972, "enthalpy_of_reaction_ref": 27.217168099741684, "enthalpy_of_reaction_abs_error": 1.113075454137288 }, "009650": { "activation_energy_pred": 134.91771791045903, "activation_energy_ref": 134.5640197636385, "activation_energy_abs_error": 0.353698146820534, "enthalpy_of_reaction_pred": 119.8292734103743, "enthalpy_of_reaction_ref": 115.38477860629791, "enthalpy_of_reaction_abs_error": 4.444494804076385 }, "008782": { "activation_energy_pred": 131.9901092761138, "activation_energy_ref": 132.9789839774312, "activation_energy_abs_error": 0.9888747013173997, "enthalpy_of_reaction_pred": 25.60531551731401, "enthalpy_of_reaction_ref": 28.018408311443636, "enthalpy_of_reaction_abs_error": 2.413092794129625 }, "004973": { "activation_energy_pred": 126.56277326936834, "activation_energy_ref": 128.83613093881286, "activation_energy_abs_error": 2.273357669444522, "enthalpy_of_reaction_pred": 48.598303330130875, "enthalpy_of_reaction_ref": 50.91228648117976, "enthalpy_of_reaction_abs_error": 2.3139831510488875 }, "003964": { "activation_energy_pred": 122.93704257605714, "activation_energy_ref": 131.95755377420573, "activation_energy_abs_error": 9.020511198148597, "enthalpy_of_reaction_pred": 87.17517710421816, "enthalpy_of_reaction_ref": 80.26160839013755, "enthalpy_of_reaction_abs_error": 6.913568714080611 }, "009462": { "activation_energy_pred": 67.19987819140078, "activation_energy_ref": 47.37152374078869, "activation_energy_abs_error": 19.828354450612096, "enthalpy_of_reaction_pred": 7.386581785103772, "enthalpy_of_reaction_ref": 8.286299763974966, "enthalpy_of_reaction_abs_error": 0.8997179788711946 }, "003158": { "activation_energy_pred": 100.94619771884754, "activation_energy_ref": 91.0315942010493, "activation_energy_abs_error": 9.914603517798241, "enthalpy_of_reaction_pred": 93.76229653149494, "enthalpy_of_reaction_ref": 81.91586355151958, "enthalpy_of_reaction_abs_error": 11.846432979975361 }, "001092": { "activation_energy_pred": 104.5381483125384, "activation_energy_ref": 108.7915371801646, "activation_energy_abs_error": 4.2533888676261995, "enthalpy_of_reaction_pred": 61.78380221789121, "enthalpy_of_reaction_ref": 62.14041254980839, "enthalpy_of_reaction_abs_error": 0.3566103319171816 }, "000140": { "activation_energy_pred": 111.74456956627546, "activation_energy_ref": 95.66352440358605, "activation_energy_abs_error": 16.081045162689406, "enthalpy_of_reaction_pred": 92.85023384154192, "enthalpy_of_reaction_ref": 70.94146352485404, "enthalpy_of_reaction_abs_error": 21.908770316687878 }, "005432": { "activation_energy_pred": 73.68565731981653, "activation_energy_ref": 52.88650350339594, "activation_energy_abs_error": 20.799153816420585, "enthalpy_of_reaction_pred": 16.529728750843788, "enthalpy_of_reaction_ref": 17.581881901307497, "enthalpy_of_reaction_abs_error": 1.0521531504637096 }, "007365": { "activation_energy_pred": 86.92745637361077, "activation_energy_ref": 84.91205714951502, "activation_energy_abs_error": 2.015399224095745, "enthalpy_of_reaction_pred": 70.84812895115465, "enthalpy_of_reaction_ref": 65.99780062050559, "enthalpy_of_reaction_abs_error": 4.850328330649063 }, "011200": { "activation_energy_pred": 159.0141889777733, "activation_energy_ref": 139.67056460594176, "activation_energy_abs_error": 19.343624371831538, "enthalpy_of_reaction_pred": 61.772542184684426, "enthalpy_of_reaction_ref": 58.65400254452834, "enthalpy_of_reaction_abs_error": 3.1185396401560865 }, "002617": { "activation_energy_pred": 87.01753663929412, "activation_energy_ref": 70.71954047767213, "activation_energy_abs_error": 16.297996161621995, "enthalpy_of_reaction_pred": 107.60087734539411, "enthalpy_of_reaction_ref": 62.7411831956706, "enthalpy_of_reaction_abs_error": 44.85969414972351 }, "007157": { "activation_energy_pred": 83.36928587956936, "activation_energy_ref": 64.10931720252847, "activation_energy_abs_error": 19.259968677040888, "enthalpy_of_reaction_pred": 30.807450859894743, "enthalpy_of_reaction_ref": -6.505041960743256, "enthalpy_of_reaction_abs_error": 37.312492820638 }, "008923": { "activation_energy_pred": 107.98371847448288, "activation_energy_ref": 96.33590987935895, "activation_energy_abs_error": 11.647808595123934, "enthalpy_of_reaction_pred": 27.204240232968004, "enthalpy_of_reaction_ref": 27.362304384208983, "enthalpy_of_reaction_abs_error": 0.1580641512409784 }, "011032": { "activation_energy_pred": 134.30967611717642, "activation_energy_ref": 111.96054167268449, "activation_energy_abs_error": 22.349134444491938, "enthalpy_of_reaction_pred": 28.98332548001781, "enthalpy_of_reaction_ref": 27.237811905681156, "enthalpy_of_reaction_abs_error": 1.7455135743366554 }, "006085": { "activation_energy_pred": 84.84435022994876, "activation_energy_ref": 70.7892768579477, "activation_energy_abs_error": 14.055073372001061, "enthalpy_of_reaction_pred": -7.150121087732259, "enthalpy_of_reaction_ref": -5.269414606620558, "enthalpy_of_reaction_abs_error": 1.8807064811117016 }, "002425": { "activation_energy_pred": 81.48886033368763, "activation_energy_ref": 73.87793196554412, "activation_energy_abs_error": 7.6109283681435045, "enthalpy_of_reaction_pred": 48.75594379505492, "enthalpy_of_reaction_ref": 38.67653560542385, "enthalpy_of_reaction_abs_error": 10.079408189631067 }, "000372": { "activation_energy_pred": 73.12265565936104, "activation_energy_ref": 61.299375877017155, "activation_energy_abs_error": 11.823279782343889, "enthalpy_of_reaction_pred": 7.161381120939041, "enthalpy_of_reaction_ref": 7.909570323477965, "enthalpy_of_reaction_abs_error": 0.7481892025389243 }, "005600": { "activation_energy_pred": 89.33710348035675, "activation_energy_ref": 58.55014508680324, "activation_energy_abs_error": 30.786958393553505, "enthalpy_of_reaction_pred": 22.94794767998974, "enthalpy_of_reaction_ref": 23.784036219643895, "enthalpy_of_reaction_abs_error": 0.8360885396541562 }, "011456": { "activation_energy_pred": 101.22769854907528, "activation_energy_ref": 85.39738532103365, "activation_energy_abs_error": 15.830313228041632, "enthalpy_of_reaction_pred": 78.27975086908555, "enthalpy_of_reaction_ref": 74.05026570189511, "enthalpy_of_reaction_abs_error": 4.2294851671904325 }, "007533": { "activation_energy_pred": 67.33499858994037, "activation_energy_ref": 65.24796573203639, "activation_energy_abs_error": 2.087032857903978, "enthalpy_of_reaction_pred": 12.048235533671686, "enthalpy_of_reaction_ref": 14.056158428895287, "enthalpy_of_reaction_abs_error": 2.007922895223601 }, "010584": { "activation_energy_pred": 107.61213737860089, "activation_energy_ref": 77.17755411908729, "activation_energy_abs_error": 30.4345832595136, "enthalpy_of_reaction_pred": 46.56023731929599, "enthalpy_of_reaction_ref": 46.981613087729784, "enthalpy_of_reaction_abs_error": 0.42137576843379065 }, "002041": { "activation_energy_pred": 118.9059506872145, "activation_energy_ref": 97.44019134773407, "activation_energy_abs_error": 21.465759339480428, "enthalpy_of_reaction_pred": 128.0603576861613, "enthalpy_of_reaction_ref": 93.39261193948914, "enthalpy_of_reaction_abs_error": 34.66774574667215 }, "003193": { "activation_energy_pred": 99.48239340167493, "activation_energy_ref": 90.3805908588547, "activation_energy_abs_error": 9.101802542820224, "enthalpy_of_reaction_pred": 23.04928797885077, "enthalpy_of_reaction_ref": 22.79846134161926, "enthalpy_of_reaction_abs_error": 0.250826637231512 }, "000716": { "activation_energy_pred": 106.55369425693061, "activation_energy_ref": 84.52531228170847, "activation_energy_abs_error": 22.028381975222146, "enthalpy_of_reaction_pred": 15.392465396726038, "enthalpy_of_reaction_ref": 18.07813953034929, "enthalpy_of_reaction_abs_error": 2.6856741336232517 }, "005264": { "activation_energy_pred": 104.56066837892286, "activation_energy_ref": 90.1252624715562, "activation_energy_abs_error": 14.435405907366658, "enthalpy_of_reaction_pred": 85.13711109338328, "enthalpy_of_reaction_ref": 73.80592964860261, "enthalpy_of_reaction_abs_error": 11.331181444780668 }, "000524": { "activation_energy_pred": 122.05875998575357, "activation_energy_ref": 80.77000261662761, "activation_energy_abs_error": 41.28875736912596, "enthalpy_of_reaction_pred": 54.32966023351764, "enthalpy_of_reaction_ref": 15.684429302462377, "enthalpy_of_reaction_abs_error": 38.645230931055266 }, "004184": { "activation_energy_pred": 98.2100096490467, "activation_energy_ref": 77.73681150068296, "activation_energy_abs_error": 20.473198148363736, "enthalpy_of_reaction_pred": 20.67342097175424, "enthalpy_of_reaction_ref": 20.13457622937858, "enthalpy_of_reaction_abs_error": 0.5388447423756588 }, "005056": { "activation_energy_pred": 117.75742729991907, "activation_energy_ref": 75.89743421133608, "activation_energy_abs_error": 41.859993088582996, "enthalpy_of_reaction_pred": 99.70759406586876, "enthalpy_of_reaction_ref": 69.27984541852493, "enthalpy_of_reaction_abs_error": 30.427748647343833 }, "011664": { "activation_energy_pred": 86.99501657285145, "activation_energy_ref": 80.97562999642105, "activation_energy_abs_error": 6.019386576430406, "enthalpy_of_reaction_pred": 14.007481312000891, "enthalpy_of_reaction_ref": 15.997464713960653, "enthalpy_of_reaction_abs_error": 1.989983401959762 }, "007701": { "activation_energy_pred": 93.21055490427534, "activation_energy_ref": 69.48236926202662, "activation_energy_abs_error": 23.728185642248718, "enthalpy_of_reaction_pred": -6.3731787962897215, "enthalpy_of_reaction_ref": -2.772368381381966, "enthalpy_of_reaction_abs_error": 3.6008104149077553 }, "002273": { "activation_energy_pred": 99.84271446437924, "activation_energy_ref": 86.00012013415108, "activation_energy_abs_error": 13.842594330228167, "enthalpy_of_reaction_pred": 46.72913781742682, "enthalpy_of_reaction_ref": 41.12244200662826, "enthalpy_of_reaction_abs_error": 5.606695810798556 }, "008749": { "activation_energy_pred": 63.55162743170513, "activation_energy_ref": 52.54681211794377, "activation_energy_abs_error": 11.004815313761355, "enthalpy_of_reaction_pred": 19.70505811579642, "enthalpy_of_reaction_ref": 17.79962190776132, "enthalpy_of_reaction_abs_error": 1.9054362080350984 }, "002889": { "activation_energy_pred": 90.48562686768128, "activation_energy_ref": 69.1113687317993, "activation_energy_abs_error": 21.374258135881973, "enthalpy_of_reaction_pred": 97.7821283871308, "enthalpy_of_reaction_ref": 66.58221705228789, "enthalpy_of_reaction_abs_error": 31.19991133484291 }, "006415": { "activation_energy_pred": 101.99338080728194, "activation_energy_ref": 81.3582804906473, "activation_energy_abs_error": 20.635100316634635, "enthalpy_of_reaction_pred": 80.75695817507221, "enthalpy_of_reaction_ref": 48.2412273043592, "enthalpy_of_reaction_abs_error": 32.515730870713014 }, "010570": { "activation_energy_pred": 106.42983389165602, "activation_energy_ref": 91.64508327122894, "activation_energy_abs_error": 14.784750620427076, "enthalpy_of_reaction_pred": 17.160290610569064, "enthalpy_of_reaction_ref": 18.92784901126288, "enthalpy_of_reaction_abs_error": 1.7675584006938152 }, "003167": { "activation_energy_pred": 82.76124408628675, "activation_energy_ref": 51.13279022750794, "activation_energy_abs_error": 31.628453858778812, "enthalpy_of_reaction_pred": 19.840178514277795, "enthalpy_of_reaction_ref": 19.101294380583568, "enthalpy_of_reaction_abs_error": 0.7388841336942278 }, "001630": { "activation_energy_pred": 110.32580538195907, "activation_energy_ref": 82.04863959405338, "activation_energy_abs_error": 28.277165787905687, "enthalpy_of_reaction_pred": 78.23471073625842, "enthalpy_of_reaction_ref": 48.163866370450705, "enthalpy_of_reaction_abs_error": 30.070844365807716 }, "004342": { "activation_energy_pred": 179.93533068010584, "activation_energy_ref": 116.75820866745198, "activation_energy_abs_error": 63.177122012653854, "enthalpy_of_reaction_pred": 80.63309780976851, "enthalpy_of_reaction_ref": 70.68851609664853, "enthalpy_of_reaction_abs_error": 9.944581713119987 }, "005290": { "activation_energy_pred": 41.48196234201896, "activation_energy_ref": 47.33324629170238, "activation_energy_abs_error": 5.85128394968342, "enthalpy_of_reaction_pred": -38.48679350843304, "enthalpy_of_reaction_ref": -36.87651577158249, "enthalpy_of_reaction_abs_error": 1.6102777368505485 }, "001402": { "activation_energy_pred": 68.6636825086025, "activation_energy_ref": 61.44509844345157, "activation_energy_abs_error": 7.218584065150935, "enthalpy_of_reaction_pred": 2.657367837324273, "enthalpy_of_reaction_ref": 3.9448377877415624, "enthalpy_of_reaction_abs_error": 1.2874699504172895 }, "004170": { "activation_energy_pred": 130.72898555669235, "activation_energy_ref": 92.58475871940027, "activation_energy_abs_error": 38.14422683729208, "enthalpy_of_reaction_pred": 110.14564485062147, "enthalpy_of_reaction_ref": 90.18744897190481, "enthalpy_of_reaction_abs_error": 19.95819587871665 }, "006627": { "activation_energy_pred": 50.37738857715158, "activation_energy_ref": 38.02466146834195, "activation_energy_abs_error": 12.352727108809631, "enthalpy_of_reaction_pred": 7.02626072242856, "enthalpy_of_reaction_ref": -2.511569554975722, "enthalpy_of_reaction_abs_error": 9.537830277404282 }, "011690": { "activation_energy_pred": 195.3165360436251, "activation_energy_ref": 141.23283190192888, "activation_energy_abs_error": 54.08370414169622, "enthalpy_of_reaction_pred": 117.82498749915976, "enthalpy_of_reaction_ref": 68.53624282844248, "enthalpy_of_reaction_abs_error": 49.28874467071728 }, "010742": { "activation_energy_pred": 45.15273316815728, "activation_energy_ref": 42.94602268683957, "activation_energy_abs_error": 2.206710481317714, "enthalpy_of_reaction_pred": 23.736150004609954, "enthalpy_of_reaction_ref": 11.781480908102822, "enthalpy_of_reaction_abs_error": 11.954669096507132 }, "002287": { "activation_energy_pred": 119.80675334396074, "activation_energy_ref": 95.34092819539364, "activation_energy_abs_error": 24.46582514856709, "enthalpy_of_reaction_pred": 98.75049124308862, "enthalpy_of_reaction_ref": 78.27573236779426, "enthalpy_of_reaction_abs_error": 20.474758875294356 }, "003355": { "activation_energy_pred": 91.22878905947437, "activation_energy_ref": 80.75773436759482, "activation_energy_abs_error": 10.471054691879544, "enthalpy_of_reaction_pred": 21.48414336281712, "enthalpy_of_reaction_ref": 24.276212966418825, "enthalpy_of_reaction_abs_error": 2.7920696036017034 }, "001066": { "activation_energy_pred": 114.82981866554474, "activation_energy_ref": 98.89664185044239, "activation_energy_abs_error": 15.933176815102343, "enthalpy_of_reaction_pred": 9.638588426896604, "enthalpy_of_reaction_ref": 7.8743625251809135, "enthalpy_of_reaction_abs_error": 1.7642259017156903 }, "004514": { "activation_energy_pred": 42.02244393606088, "activation_energy_ref": 33.855557262082584, "activation_energy_abs_error": 8.166886673978297, "enthalpy_of_reaction_pred": -29.45624687478994, "enthalpy_of_reaction_ref": -30.221696905762656, "enthalpy_of_reaction_abs_error": 0.7654500309727155 }, "000988": { "activation_energy_pred": 78.84275252954103, "activation_energy_ref": 71.54929559733137, "activation_energy_abs_error": 7.293456932209665, "enthalpy_of_reaction_pred": 64.56503042049007, "enthalpy_of_reaction_ref": 57.04556385613978, "enthalpy_of_reaction_abs_error": 7.519466564350296 }, "010326": { "activation_energy_pred": 99.92153469682671, "activation_energy_ref": 106.85350994579494, "activation_energy_abs_error": 6.931975248968229, "enthalpy_of_reaction_pred": 14.953324101574253, "enthalpy_of_reaction_ref": 16.07241224651807, "enthalpy_of_reaction_abs_error": 1.1190881449438166 }, "007391": { "activation_energy_pred": 111.15904783940641, "activation_energy_ref": 117.9955041926878, "activation_energy_abs_error": 6.836456353281392, "enthalpy_of_reaction_pred": 35.851945737493224, "enthalpy_of_reaction_ref": 39.9453063144756, "enthalpy_of_reaction_abs_error": 4.093360576982377 }, "006243": { "activation_energy_pred": 74.50763974408619, "activation_energy_ref": 61.88267967174761, "activation_energy_abs_error": 12.624960072338581, "enthalpy_of_reaction_pred": 61.56986158693326, "enthalpy_of_reaction_ref": 60.23053112233174, "enthalpy_of_reaction_abs_error": 1.3393304646015167 }, "003731": { "activation_energy_pred": 62.44814417723683, "activation_energy_ref": 73.9607119455759, "activation_energy_abs_error": 11.512567768339068, "enthalpy_of_reaction_pred": 18.984415990416892, "enthalpy_of_reaction_ref": 12.95244862162508, "enthalpy_of_reaction_abs_error": 6.031967368791811 }, "010114": { "activation_energy_pred": 106.51991415731027, "activation_energy_ref": 84.05717466890928, "activation_energy_abs_error": 22.462739488400985, "enthalpy_of_reaction_pred": 12.498636862001149, "enthalpy_of_reaction_ref": 14.731075905263424, "enthalpy_of_reaction_abs_error": 2.232439043262275 }, "009805": { "activation_energy_pred": 117.66734703423572, "activation_energy_ref": 124.71000504307449, "activation_energy_abs_error": 7.042658008838771, "enthalpy_of_reaction_pred": 79.33819399072672, "enthalpy_of_reaction_ref": 88.02523068286246, "enthalpy_of_reaction_abs_error": 8.687036692135734 }, "006071": { "activation_energy_pred": 80.83577840754879, "activation_energy_ref": 86.51531574741239, "activation_energy_abs_error": 5.6795373398636, "enthalpy_of_reaction_pred": 36.313607099087676, "enthalpy_of_reaction_ref": 35.79960733218468, "enthalpy_of_reaction_abs_error": 0.5139997669029981 }, "010928": { "activation_energy_pred": 100.55209655652288, "activation_energy_ref": 92.70709802480997, "activation_energy_abs_error": 7.844998531712918, "enthalpy_of_reaction_pred": 22.63266675011255, "enthalpy_of_reaction_ref": 25.176158281305106, "enthalpy_of_reaction_abs_error": 2.543491531192558 }, "003503": { "activation_energy_pred": 48.10286186891608, "activation_energy_ref": 59.584258762100944, "activation_energy_abs_error": 11.481396893184865, "enthalpy_of_reaction_pred": 18.770475359429838, "enthalpy_of_reaction_ref": 17.028195360326208, "enthalpy_of_reaction_abs_error": 1.74227999910363 }, "009039": { "activation_energy_pred": 109.89792412004317, "activation_energy_ref": 124.83683919865871, "activation_energy_abs_error": 14.938915078615537, "enthalpy_of_reaction_pred": 107.35315661478671, "enthalpy_of_reaction_ref": 99.0533405613096, "enthalpy_of_reaction_abs_error": 8.299816053477116 }, "001254": { "activation_energy_pred": 84.48402916727355, "activation_energy_ref": 102.50055569875985, "activation_energy_abs_error": 18.016526531486306, "enthalpy_of_reaction_pred": 104.74082891028957, "enthalpy_of_reaction_ref": 71.84510160732316, "enthalpy_of_reaction_abs_error": 32.89572730296641 }, "000386": { "activation_energy_pred": 128.07161771939718, "activation_energy_ref": 83.56905269992421, "activation_energy_abs_error": 44.50256501947297, "enthalpy_of_reaction_pred": 75.21702183625894, "enthalpy_of_reaction_ref": 39.71861049317522, "enthalpy_of_reaction_abs_error": 35.49841134308372 }, "004726": { "activation_energy_pred": 70.19504702501581, "activation_energy_ref": 71.90991787423263, "activation_energy_abs_error": 1.7148708492168225, "enthalpy_of_reaction_pred": -18.545274695265107, "enthalpy_of_reaction_ref": -17.946887771016918, "enthalpy_of_reaction_abs_error": 0.5983869242481887 }, "001608": { "activation_energy_pred": 102.46630220208317, "activation_energy_ref": 85.17898868859629, "activation_energy_abs_error": 17.28731351348688, "enthalpy_of_reaction_pred": 64.74519095185678, "enthalpy_of_reaction_ref": 56.94696800239035, "enthalpy_of_reaction_abs_error": 7.798222949466435 }, "010548": { "activation_energy_pred": 116.2035427170631, "activation_energy_ref": 85.42193443197175, "activation_energy_abs_error": 30.78160828509135, "enthalpy_of_reaction_pred": 108.54672013493837, "enthalpy_of_reaction_ref": 78.2077107198129, "enthalpy_of_reaction_abs_error": 30.339009415125474 }, "003963": { "activation_energy_pred": 86.8486361411633, "activation_energy_ref": 85.67778773096506, "activation_energy_abs_error": 1.1708484101982322, "enthalpy_of_reaction_pred": 25.909336413955316, "enthalpy_of_reaction_ref": 25.785951195313828, "enthalpy_of_reaction_abs_error": 0.12338521864148788 }, "009465": { "activation_energy_pred": 84.29260860270006, "activation_energy_ref": 62.38966664564214, "activation_energy_abs_error": 21.90294195705792, "enthalpy_of_reaction_pred": 67.24491832425701, "enthalpy_of_reaction_ref": 30.494673306151526, "enthalpy_of_reaction_abs_error": 36.75024501810549 }, "009657": { "activation_energy_pred": 149.84852194561972, "activation_energy_ref": 142.4508610672492, "activation_energy_abs_error": 7.397660878370516, "enthalpy_of_reaction_pred": 105.28131050433149, "enthalpy_of_reaction_ref": 100.78204783657566, "enthalpy_of_reaction_abs_error": 4.499262667755829 }, "008785": { "activation_energy_pred": 112.44269162527053, "activation_energy_ref": 92.89884476998122, "activation_energy_abs_error": 19.543846855289303, "enthalpy_of_reaction_pred": 10.426790751575027, "enthalpy_of_reaction_ref": 12.63671993961907, "enthalpy_of_reaction_abs_error": 2.2099291880440433 }, "004974": { "activation_energy_pred": 63.664227763802046, "activation_energy_ref": 63.52411412488436, "activation_energy_abs_error": 0.1401136389176827, "enthalpy_of_reaction_pred": 10.922232212760719, "enthalpy_of_reaction_ref": 12.063851689716103, "enthalpy_of_reaction_abs_error": 1.141619476955384 }, "004148": { "activation_energy_pred": 64.28352959029144, "activation_energy_ref": 50.95534423441859, "activation_energy_abs_error": 13.328185355872847, "enthalpy_of_reaction_pred": 17.937232901953394, "enthalpy_of_reaction_ref": 18.458118403039407, "enthalpy_of_reaction_abs_error": 0.5208855010860134 }, "003709": { "activation_energy_pred": 96.11564347217791, "activation_energy_ref": 80.25514303473756, "activation_energy_abs_error": 15.86050043744035, "enthalpy_of_reaction_pred": 10.179070020938525, "enthalpy_of_reaction_ref": 10.766008781560231, "enthalpy_of_reaction_abs_error": 0.586938760621706 }, "009233": { "activation_energy_pred": 82.423443089996, "activation_energy_ref": 83.19843463669531, "activation_energy_abs_error": 0.7749915466993116, "enthalpy_of_reaction_pred": 64.40738995556603, "enthalpy_of_reaction_ref": 60.09690737724304, "enthalpy_of_reaction_abs_error": 4.31048257832299 }, "001862": { "activation_energy_pred": 126.8330140663893, "activation_energy_ref": 99.13108120116522, "activation_energy_abs_error": 27.70193286522408, "enthalpy_of_reaction_pred": 0.6868620257591829, "enthalpy_of_reaction_ref": 0.17501157015794888, "enthalpy_of_reaction_abs_error": 0.511850455601234 }, "006049": { "activation_energy_pred": 83.3467658131558, "activation_energy_ref": 72.29597442699014, "activation_energy_abs_error": 11.050791386165656, "enthalpy_of_reaction_pred": 51.81867282791063, "enthalpy_of_reaction_ref": 40.57228413957637, "enthalpy_of_reaction_abs_error": 11.246388688334264 }, "010910": { "activation_energy_pred": 110.50596591329668, "activation_energy_ref": 84.74752636777703, "activation_energy_abs_error": 25.75843954551965, "enthalpy_of_reaction_pred": 10.40427068513236, "enthalpy_of_reaction_ref": 13.626727481634589, "enthalpy_of_reaction_abs_error": 3.222456796502229 }, "006875": { "activation_energy_pred": 127.41853579325834, "activation_energy_ref": 103.50177972123493, "activation_energy_abs_error": 23.916756072023418, "enthalpy_of_reaction_pred": 78.73015219744411, "enthalpy_of_reaction_ref": 75.56429527964792, "enthalpy_of_reaction_abs_error": 3.165856917796191 }, "009001": { "activation_energy_pred": 65.71355380784371, "activation_energy_ref": 51.710319805832114, "activation_energy_abs_error": 14.003234002011595, "enthalpy_of_reaction_pred": 86.85989617437008, "enthalpy_of_reaction_ref": 35.37232027098071, "enthalpy_of_reaction_abs_error": 51.48757590338937 }, "011238": { "activation_energy_pred": 109.96548431925476, "activation_energy_ref": 109.45658776070923, "activation_energy_abs_error": 0.5088965585455298, "enthalpy_of_reaction_pred": 27.92488235834753, "enthalpy_of_reaction_ref": 28.459485457628034, "enthalpy_of_reaction_abs_error": 0.5346030992805026 }, "008315": { "activation_energy_pred": 91.76927065348718, "activation_energy_ref": 73.30588594131405, "activation_energy_abs_error": 18.463384712173138, "enthalpy_of_reaction_pred": 74.36125931233983, "enthalpy_of_reaction_ref": 70.98758948556497, "enthalpy_of_reaction_abs_error": 3.373669826774858 }, "000178": { "activation_energy_pred": 94.78695955351577, "activation_energy_ref": 71.79626637458568, "activation_energy_abs_error": 22.990693178930087, "enthalpy_of_reaction_pred": 14.84072376950644, "enthalpy_of_reaction_ref": 17.556401754554827, "enthalpy_of_reaction_abs_error": 2.715677985048387 }, "001896": { "activation_energy_pred": 111.294168237946, "activation_energy_ref": 103.96914053999353, "activation_energy_abs_error": 7.325027697952464, "enthalpy_of_reaction_pred": 131.32576731679728, "enthalpy_of_reaction_ref": 95.80410528316861, "enthalpy_of_reaction_abs_error": 35.52166203362867 }, "000944": { "activation_energy_pred": 130.93166615445807, "activation_energy_ref": 138.43230095910258, "activation_energy_abs_error": 7.5006348046445055, "enthalpy_of_reaction_pred": 24.760813026630785, "enthalpy_of_reaction_ref": 23.485437290612026, "enthalpy_of_reaction_abs_error": 1.2753757360187592 }, "001298": { "activation_energy_pred": 94.56175888932194, "activation_energy_ref": 88.39916852212627, "activation_energy_abs_error": 6.162590367195662, "enthalpy_of_reaction_pred": 30.604770262085367, "enthalpy_of_reaction_ref": 31.811338674015133, "enthalpy_of_reaction_abs_error": 1.2065684119297657 }, "005638": { "activation_energy_pred": 115.68558118946385, "activation_energy_ref": 112.86772650128114, "activation_energy_abs_error": 2.817854688182706, "enthalpy_of_reaction_pred": 69.08030373734073, "enthalpy_of_reaction_ref": 64.45277697042911, "enthalpy_of_reaction_abs_error": 4.627526766911615 }, "008127": { "activation_energy_pred": 125.729530811921, "activation_energy_ref": 112.06725881647435, "activation_energy_abs_error": 13.662271995446645, "enthalpy_of_reaction_pred": 73.97841818325105, "enthalpy_of_reaction_ref": 63.105170366499806, "enthalpy_of_reaction_abs_error": 10.873247816751245 }, "007953": { "activation_energy_pred": 127.62121639100951, "activation_energy_ref": 99.35208055441035, "activation_energy_abs_error": 28.269135836599162, "enthalpy_of_reaction_pred": 87.35533763555577, "enthalpy_of_reaction_ref": 82.28083628872992, "enthalpy_of_reaction_abs_error": 5.074501346825855 }, "006881": { "activation_energy_pred": 79.87867558476864, "activation_energy_ref": 61.52765220636502, "activation_energy_abs_error": 18.351023378403625, "enthalpy_of_reaction_pred": 33.87017989272135, "enthalpy_of_reaction_ref": 34.8503317424329, "enthalpy_of_reaction_abs_error": 0.9801518497115467 }, "011836": { "activation_energy_pred": 77.4465084116091, "activation_energy_ref": 49.049038669531, "activation_energy_abs_error": 28.3974697420781, "enthalpy_of_reaction_pred": 31.730773582996335, "enthalpy_of_reaction_ref": 30.335666866536485, "enthalpy_of_reaction_abs_error": 1.3951067164598498 }, "002845": { "activation_energy_pred": 69.66582546420977, "activation_energy_ref": 55.83715478720842, "activation_energy_abs_error": 13.828670677001355, "enthalpy_of_reaction_pred": 31.111471756536048, "enthalpy_of_reaction_ref": 29.091141804907238, "enthalpy_of_reaction_abs_error": 2.02032995162881 }, "003997": { "activation_energy_pred": 90.02396550611593, "activation_energy_ref": 80.80645470344462, "activation_energy_abs_error": 9.217510802671313, "enthalpy_of_reaction_pred": 48.13664196856553, "enthalpy_of_reaction_ref": 51.94852804104448, "enthalpy_of_reaction_abs_error": 3.8118860724789556 }, "009491": { "activation_energy_pred": 162.23455847555306, "activation_energy_ref": 118.31727171188686, "activation_energy_abs_error": 43.9172867636662, "enthalpy_of_reaction_pred": 123.6351646350231, "enthalpy_of_reaction_ref": 108.63029329292476, "enthalpy_of_reaction_abs_error": 15.00487134209834 }, "002079": { "activation_energy_pred": 109.17728199466364, "activation_energy_ref": 95.5981736240501, "activation_energy_abs_error": 13.57910837061354, "enthalpy_of_reaction_pred": 17.250370876223315, "enthalpy_of_reaction_ref": 18.25908991266624, "enthalpy_of_reaction_abs_error": 1.0087190364429262 }, "008543": { "activation_energy_pred": 99.8089343647298, "activation_energy_ref": 81.79694373346865, "activation_energy_abs_error": 18.011990631261142, "enthalpy_of_reaction_pred": 85.48617212285171, "enthalpy_of_reaction_ref": 73.98196437291335, "enthalpy_of_reaction_abs_error": 11.50420774993836 }, "007739": { "activation_energy_pred": 94.04379736172268, "activation_energy_ref": 90.77848920525867, "activation_energy_abs_error": 3.265308156464016, "enthalpy_of_reaction_pred": 3.4230500955309253, "enthalpy_of_reaction_ref": 3.479521959554404, "enthalpy_of_reaction_abs_error": 0.0564718640234787 }, "008771": { "activation_energy_pred": 39.09483530171565, "activation_energy_ref": 49.85375013796147, "activation_energy_abs_error": 10.758914836245822, "enthalpy_of_reaction_pred": 29.276086343452334, "enthalpy_of_reaction_ref": 24.340489010501187, "enthalpy_of_reaction_abs_error": 4.935597332951147 }, "003399": { "activation_energy_pred": 86.34193464677082, "activation_energy_ref": 59.85939517553197, "activation_energy_abs_error": 26.48253947123885, "enthalpy_of_reaction_pred": 71.30979031272, "enthalpy_of_reaction_ref": 36.55164132753271, "enthalpy_of_reaction_abs_error": 34.75814898518729 }, "004980": { "activation_energy_pred": 82.94140461765346, "activation_energy_ref": 60.74098452110775, "activation_energy_abs_error": 22.200420096545713, "enthalpy_of_reaction_pred": -17.52061167321517, "enthalpy_of_reaction_ref": -17.949915253120707, "enthalpy_of_reaction_abs_error": 0.429303579905536 }, "005852": { "activation_energy_pred": 107.03787568493863, "activation_energy_ref": 76.91728240056545, "activation_energy_abs_error": 30.12059328437317, "enthalpy_of_reaction_pred": 34.061600457294844, "enthalpy_of_reaction_ref": 33.0540943472879, "enthalpy_of_reaction_abs_error": 1.0075061100069433 }, "010113": { "activation_energy_pred": 101.47541927968268, "activation_energy_ref": 81.29116151496419, "activation_energy_abs_error": 20.184257764718495, "enthalpy_of_reaction_pred": 52.96719621523516, "enthalpy_of_reaction_ref": 57.155657314520795, "enthalpy_of_reaction_abs_error": 4.188461099285632 }, "006076": { "activation_energy_pred": 105.28131050430238, "activation_energy_ref": 73.57101521050208, "activation_energy_abs_error": 31.7102952938003, "enthalpy_of_reaction_pred": -39.57901672969456, "enthalpy_of_reaction_ref": -42.02763198269531, "enthalpy_of_reaction_abs_error": 2.448615253000753 }, "009802": { "activation_energy_pred": 121.07913709655986, "activation_energy_ref": 106.0293416682689, "activation_energy_abs_error": 15.049795428290963, "enthalpy_of_reaction_pred": 113.53491484653205, "enthalpy_of_reaction_ref": 85.54260042056558, "enthalpy_of_reaction_abs_error": 27.99231442596647 }, "003504": { "activation_energy_pred": 78.0658102381276, "activation_energy_ref": 26.873414908361156, "activation_energy_abs_error": 51.19239532976644, "enthalpy_of_reaction_pred": 17.272890942636877, "enthalpy_of_reaction_ref": 9.71954961080337, "enthalpy_of_reaction_abs_error": 7.553341331833508 }, "007998": { "activation_energy_pred": 150.08498264302034, "activation_energy_ref": 112.21784131822642, "activation_energy_abs_error": 37.86714132479392, "enthalpy_of_reaction_pred": 55.29802308950457, "enthalpy_of_reaction_ref": 35.77612285380019, "enthalpy_of_reaction_abs_error": 19.52190023570438 }, "001253": { "activation_energy_pred": 55.489443654048955, "activation_energy_ref": 44.90263731594314, "activation_energy_abs_error": 10.586806338105816, "enthalpy_of_reaction_pred": 47.86640117154457, "enthalpy_of_reaction_ref": 42.71828394479235, "enthalpy_of_reaction_abs_error": 5.14811722675222 }, "000381": { "activation_energy_pred": 107.21803621627623, "activation_energy_ref": 99.03971425630152, "activation_energy_abs_error": 8.17832195997471, "enthalpy_of_reaction_pred": 28.893245214334456, "enthalpy_of_reaction_ref": 27.394230056990637, "enthalpy_of_reaction_abs_error": 1.4990151573438197 }, "004721": { "activation_energy_pred": 84.29260860270006, "activation_energy_ref": 85.20659207637073, "activation_energy_abs_error": 0.9139834736706689, "enthalpy_of_reaction_pred": 33.9039599923417, "enthalpy_of_reaction_ref": 39.09195853371057, "enthalpy_of_reaction_abs_error": 5.18799854136887 }, "001061": { "activation_energy_pred": 89.1794630154036, "activation_energy_ref": 82.93321350013139, "activation_energy_abs_error": 6.246249515272211, "enthalpy_of_reaction_pred": 66.79451699586934, "enthalpy_of_reaction_ref": 67.18239601951791, "enthalpy_of_reaction_abs_error": 0.38787902364856564 }, "004513": { "activation_energy_pred": 46.52645721967565, "activation_energy_ref": 56.76753154935432, "activation_energy_abs_error": 10.241074329678668, "enthalpy_of_reaction_pred": -28.893245214334456, "enthalpy_of_reaction_ref": -30.19814785660128, "enthalpy_of_reaction_abs_error": 1.3049026422668248 }, "007396": { "activation_energy_pred": 96.52100466768024, "activation_energy_ref": 86.73658712609904, "activation_energy_abs_error": 9.784417541581206, "enthalpy_of_reaction_pred": -3.130289232125506, "enthalpy_of_reaction_ref": -4.330609388474841, "enthalpy_of_reaction_abs_error": 1.2003201563493349 }, "010321": { "activation_energy_pred": 119.04107108575408, "activation_energy_ref": 115.1964565567323, "activation_energy_abs_error": 3.844614529021783, "enthalpy_of_reaction_pred": 30.672330461384263, "enthalpy_of_reaction_ref": 29.895310666033765, "enthalpy_of_reaction_abs_error": 0.7770197953504976 }, "006244": { "activation_energy_pred": 75.85884372916189, "activation_energy_ref": 76.87348682168522, "activation_energy_abs_error": 1.014643092523329, "enthalpy_of_reaction_pred": 8.467544973187614, "enthalpy_of_reaction_ref": 12.169299319182755, "enthalpy_of_reaction_abs_error": 3.701754345995141 }, "003736": { "activation_energy_pred": 99.7413741654891, "activation_energy_ref": 74.37834031859529, "activation_energy_abs_error": 25.363033846893813, "enthalpy_of_reaction_pred": 48.384362699172925, "enthalpy_of_reaction_ref": 28.16780268671573, "enthalpy_of_reaction_abs_error": 20.216560012457194 }, "005899": { "activation_energy_pred": 106.53117419051705, "activation_energy_ref": 80.47568926346139, "activation_energy_abs_error": 26.05548492705566, "enthalpy_of_reaction_pred": 71.54625101009151, "enthalpy_of_reaction_ref": 48.97550617076922, "enthalpy_of_reaction_abs_error": 22.570744839322288 }, "001405": { "activation_energy_pred": 108.63680040062172, "activation_energy_ref": 104.33418983331649, "activation_energy_abs_error": 4.302610567305237, "enthalpy_of_reaction_pred": 28.690564616583288, "enthalpy_of_reaction_ref": 27.691218357533216, "enthalpy_of_reaction_abs_error": 0.9993462590500712 }, "004177": { "activation_energy_pred": 105.79927203193074, "activation_energy_ref": 93.52677791545284, "activation_energy_abs_error": 12.272494116477901, "enthalpy_of_reaction_pred": 31.325412387493998, "enthalpy_of_reaction_ref": 31.405615410330938, "enthalpy_of_reaction_abs_error": 0.08020302283694036 }, "011697": { "activation_energy_pred": 76.84972665156238, "activation_energy_ref": 61.53236687311437, "activation_energy_abs_error": 15.317359778448008, "enthalpy_of_reaction_pred": 27.913622325169854, "enthalpy_of_reaction_ref": 21.499192606512224, "enthalpy_of_reaction_abs_error": 6.41442971865763 }, "006620": { "activation_energy_pred": 108.7719207991031, "activation_energy_ref": 88.93773930173484, "activation_energy_abs_error": 19.834181497368263, "enthalpy_of_reaction_pred": 54.31840020031086, "enthalpy_of_reaction_ref": 17.65604900039034, "enthalpy_of_reaction_abs_error": 36.66235119992052 }, "010745": { "activation_energy_pred": 96.16068360503414, "activation_energy_ref": 81.70556957228109, "activation_energy_abs_error": 14.455114032753045, "enthalpy_of_reaction_pred": 75.55482283252059, "enthalpy_of_reaction_ref": 77.68871861163643, "enthalpy_of_reaction_abs_error": 2.1338957791158464 }, "009668": { "activation_energy_pred": 53.77791860626894, "activation_energy_ref": 34.254367065936094, "activation_energy_abs_error": 19.523551540332846, "enthalpy_of_reaction_pred": -20.650900905340677, "enthalpy_of_reaction_ref": -16.73389179626247, "enthalpy_of_reaction_abs_error": 3.917009109078208 }, "002280": { "activation_energy_pred": 117.19442563946359, "activation_energy_ref": 107.11161380741396, "activation_energy_abs_error": 10.082811832049629, "enthalpy_of_reaction_pred": 61.99774284884916, "enthalpy_of_reaction_ref": 66.79463772385498, "enthalpy_of_reaction_abs_error": 4.796894875005819 }, "003352": { "activation_energy_pred": 90.86846799679915, "activation_energy_ref": 59.93454815464793, "activation_energy_abs_error": 30.933919842151226, "enthalpy_of_reaction_pred": 73.8883379175968, "enthalpy_of_reaction_ref": 35.41815236894763, "enthalpy_of_reaction_abs_error": 38.47018554864917 }, "006412": { "activation_energy_pred": 108.0963188065798, "activation_energy_ref": 80.15894771838794, "activation_energy_abs_error": 27.937371088191867, "enthalpy_of_reaction_pred": 86.18429418181768, "enthalpy_of_reaction_ref": 70.39109280658886, "enthalpy_of_reaction_abs_error": 15.793201375228819 }, "010577": { "activation_energy_pred": 87.32155753593543, "activation_energy_ref": 86.04144671431277, "activation_energy_abs_error": 1.2801108216226567, "enthalpy_of_reaction_pred": -4.470233183994424, "enthalpy_of_reaction_ref": -2.3009583696257323, "enthalpy_of_reaction_abs_error": 2.1692748143686913 }, "008588": { "activation_energy_pred": 153.69945330309565, "activation_energy_ref": 122.82224727707217, "activation_energy_abs_error": 30.877206026023487, "enthalpy_of_reaction_pred": 38.91467477037804, "enthalpy_of_reaction_ref": 42.13060596989817, "enthalpy_of_reaction_abs_error": 3.215931199520128 }, "003160": { "activation_energy_pred": 95.82288260874338, "activation_energy_ref": 87.02289634521003, "activation_energy_abs_error": 8.799986263533356, "enthalpy_of_reaction_pred": 42.06748406888801, "enthalpy_of_reaction_ref": 45.85380779602565, "enthalpy_of_reaction_abs_error": 3.786323727137642 }, "001637": { "activation_energy_pred": 95.14728061622009, "activation_energy_ref": 67.23343851676327, "activation_energy_abs_error": 27.913842099456815, "enthalpy_of_reaction_pred": 18.37637419710518, "enthalpy_of_reaction_ref": 19.866834073589416, "enthalpy_of_reaction_abs_error": 1.4904598764842376 }, "004345": { "activation_energy_pred": 109.77406375472492, "activation_energy_ref": 84.24169143848121, "activation_energy_abs_error": 25.53237231624371, "enthalpy_of_reaction_pred": 46.94307844839932, "enthalpy_of_reaction_ref": 49.77720446436433, "enthalpy_of_reaction_abs_error": 2.834126015965012 }, "005297": { "activation_energy_pred": 80.32907691312721, "activation_energy_ref": 52.42845216381829, "activation_energy_abs_error": 27.900624749308918, "enthalpy_of_reaction_pred": 66.27655546827009, "enthalpy_of_reaction_ref": 29.31011110235704, "enthalpy_of_reaction_abs_error": 36.96644436591305 }, "000523": { "activation_energy_pred": 73.97841818325105, "activation_energy_ref": 60.87145183086977, "activation_energy_abs_error": 13.106966352381278, "enthalpy_of_reaction_pred": 61.840102383925114, "enthalpy_of_reaction_ref": 41.93197845801478, "enthalpy_of_reaction_abs_error": 19.90812392591033 }, "004183": { "activation_energy_pred": 89.04434261692222, "activation_energy_ref": 86.32838745901245, "activation_energy_abs_error": 2.715955157909775, "enthalpy_of_reaction_pred": 104.83090917597292, "enthalpy_of_reaction_ref": 58.64441583165899, "enthalpy_of_reaction_abs_error": 46.18649334431393 }, "005051": { "activation_energy_pred": 92.3097522475291, "activation_energy_ref": 70.09993337854394, "activation_energy_abs_error": 22.209818868985167, "enthalpy_of_reaction_pred": 15.077184466877952, "enthalpy_of_reaction_ref": 17.3570227373566, "enthalpy_of_reaction_abs_error": 2.279838270478649 }, "011663": { "activation_energy_pred": 81.18483943701722, "activation_energy_ref": 69.1992974896275, "activation_energy_abs_error": 11.98554194738972, "enthalpy_of_reaction_pred": 49.071224724903004, "enthalpy_of_reaction_ref": 55.930427729239454, "enthalpy_of_reaction_abs_error": 6.85920300433645 }, "007706": { "activation_energy_pred": 101.94834067445481, "activation_energy_ref": 84.19190998421982, "activation_energy_abs_error": 17.756430690234993, "enthalpy_of_reaction_pred": 32.40637557557784, "enthalpy_of_reaction_ref": 35.055427119659726, "enthalpy_of_reaction_abs_error": 2.6490515440818854 }, "002274": { "activation_energy_pred": 133.63407412465313, "activation_energy_ref": 121.25271285689087, "activation_energy_abs_error": 12.381361267762259, "enthalpy_of_reaction_pred": 81.98430179487332, "enthalpy_of_reaction_ref": 64.25138728751335, "enthalpy_of_reaction_abs_error": 17.732914507359965 }, "011451": { "activation_energy_pred": 180.00289087937563, "activation_energy_ref": 141.2004969046975, "activation_energy_abs_error": 38.802393974678125, "enthalpy_of_reaction_pred": 159.89247156807687, "enthalpy_of_reaction_ref": 122.17485293000937, "enthalpy_of_reaction_abs_error": 37.717618638067506 }, "010583": { "activation_energy_pred": 101.45289921324002, "activation_energy_ref": 95.73310509879957, "activation_energy_abs_error": 5.719794114440447, "enthalpy_of_reaction_pred": 60.20739756862167, "enthalpy_of_reaction_ref": 58.883849530044245, "enthalpy_of_reaction_abs_error": 1.323548038577428 }, "007534": { "activation_energy_pred": 92.82771377515746, "activation_energy_ref": 83.5614405082597, "activation_energy_abs_error": 9.26627326689777, "enthalpy_of_reaction_pred": 29.816567937494256, "enthalpy_of_reaction_ref": 27.116107890877174, "enthalpy_of_reaction_abs_error": 2.7004600466170814 }, "002046": { "activation_energy_pred": 108.61428033417906, "activation_energy_ref": 104.49809398423531, "activation_energy_abs_error": 4.116186349943746, "enthalpy_of_reaction_pred": 31.640693317342084, "enthalpy_of_reaction_ref": 31.740372186963214, "enthalpy_of_reaction_abs_error": 0.0996788696211297 }, "003194": { "activation_energy_pred": 118.87217058759416, "activation_energy_ref": 133.04707000791677, "activation_energy_abs_error": 14.174899420322618, "enthalpy_of_reaction_pred": 90.24916617028066, "enthalpy_of_reaction_ref": 98.07905125249818, "enthalpy_of_reaction_abs_error": 7.8298850822175154 }, "000711": { "activation_energy_pred": 127.0131745977269, "activation_energy_ref": 113.91958068453823, "activation_energy_abs_error": 13.09359391318867, "enthalpy_of_reaction_pred": 34.286801121459575, "enthalpy_of_reaction_ref": 35.22967890134896, "enthalpy_of_reaction_abs_error": 0.9428777798893861 }, "005263": { "activation_energy_pred": 81.77036116388626, "activation_energy_ref": 100.88021974492585, "activation_energy_abs_error": 19.10985858103959, "enthalpy_of_reaction_pred": 6.249318430986023, "enthalpy_of_reaction_ref": 10.969102968432708, "enthalpy_of_reaction_abs_error": 4.719784537446685 }, "008924": { "activation_energy_pred": 102.30866173713002, "activation_energy_ref": 75.82663828134537, "activation_energy_abs_error": 26.482023455784656, "enthalpy_of_reaction_pred": 24.501832262816606, "enthalpy_of_reaction_ref": 23.617897695919964, "enthalpy_of_reaction_abs_error": 0.8839345668966416 }, "007150": { "activation_energy_pred": 92.9853542400815, "activation_energy_ref": 75.43968846881762, "activation_energy_abs_error": 17.545665771263884, "enthalpy_of_reaction_pred": 13.669680315768346, "enthalpy_of_reaction_ref": 14.947827835305361, "enthalpy_of_reaction_abs_error": 1.2781475195370149 }, "006082": { "activation_energy_pred": 95.66524214381934, "activation_energy_ref": 87.25498178246198, "activation_energy_abs_error": 8.41026036135736, "enthalpy_of_reaction_pred": 58.529652620462, "enthalpy_of_reaction_ref": 53.75903889161418, "enthalpy_of_reaction_abs_error": 4.77061372884782 }, "011035": { "activation_energy_pred": 86.83737610795652, "activation_energy_ref": 71.77480498651857, "activation_energy_abs_error": 15.06257112143794, "enthalpy_of_reaction_pred": -11.2375131425797, "enthalpy_of_reaction_ref": -9.505116641928907, "enthalpy_of_reaction_abs_error": 1.7323965006507933 }, "008118": { "activation_energy_pred": 130.54882502535474, "activation_energy_ref": 100.6384178258595, "activation_energy_abs_error": 29.91040719949524, "enthalpy_of_reaction_pred": 71.02828948249226, "enthalpy_of_reaction_ref": 68.36531634477433, "enthalpy_of_reaction_abs_error": 2.662973137717927 }, "011809": { "activation_energy_pred": 32.22621504421113, "activation_energy_ref": 73.79722025670344, "activation_energy_abs_error": 41.57100521249231, "enthalpy_of_reaction_pred": 29.005845546431374, "enthalpy_of_reaction_ref": 23.3355001823802, "enthalpy_of_reaction_abs_error": 5.6703453640511725 }, "002422": { "activation_energy_pred": 128.21799815111444, "activation_energy_ref": 114.29254425261752, "activation_energy_abs_error": 13.925453898496926, "enthalpy_of_reaction_pred": -25.875556314305868, "enthalpy_of_reaction_ref": -22.696662177651888, "enthalpy_of_reaction_abs_error": 3.1788941366539802 }, "000375": { "activation_energy_pred": 106.18211316104862, "activation_energy_ref": 91.6788866406423, "activation_energy_abs_error": 14.503226520406315, "enthalpy_of_reaction_pred": 60.51141846526298, "enthalpy_of_reaction_ref": 22.012916584615596, "enthalpy_of_reaction_abs_error": 38.49850188064738 }, "005607": { "activation_energy_pred": 120.6287357682013, "activation_energy_ref": 129.7782232396712, "activation_energy_abs_error": 9.14948747146991, "enthalpy_of_reaction_pred": -4.8418142798764165, "enthalpy_of_reaction_ref": -3.8664905972837005, "enthalpy_of_reaction_abs_error": 0.9753236825927161 }, "001095": { "activation_energy_pred": 99.3134929035441, "activation_energy_ref": 80.34196185384644, "activation_energy_abs_error": 18.97153104969766, "enthalpy_of_reaction_pred": 61.378441022359766, "enthalpy_of_reaction_ref": 64.50358007286559, "enthalpy_of_reaction_abs_error": 3.1251390505058225 }, "000147": { "activation_energy_pred": 96.72368526546052, "activation_energy_ref": 92.95769197877962, "activation_energy_abs_error": 3.765993286680896, "enthalpy_of_reaction_pred": -25.402634919562843, "enthalpy_of_reaction_ref": -20.252581891661976, "enthalpy_of_reaction_abs_error": 5.150053027900867 }, "005435": { "activation_energy_pred": 85.77893298631534, "activation_energy_ref": 55.08027767392923, "activation_energy_abs_error": 30.69865531238611, "enthalpy_of_reaction_pred": 74.18109878100222, "enthalpy_of_reaction_ref": 40.12340102682356, "enthalpy_of_reaction_abs_error": 34.05769775417866 }, "007362": { "activation_energy_pred": 83.25668554747244, "activation_energy_ref": 62.718040333362296, "activation_energy_abs_error": 20.538645214110147, "enthalpy_of_reaction_pred": 42.87820645995089, "enthalpy_of_reaction_ref": 11.846333256864455, "enthalpy_of_reaction_abs_error": 31.031873203086434 }, "011207": { "activation_energy_pred": 108.83948099837289, "activation_energy_ref": 107.33692107579554, "activation_energy_abs_error": 1.5025599225773476, "enthalpy_of_reaction_pred": 31.392972586734686, "enthalpy_of_reaction_ref": 34.41515412629815, "enthalpy_of_reaction_abs_error": 3.022181539563462 }, "002610": { "activation_energy_pred": 121.54079845815431, "activation_energy_ref": 119.09828710573493, "activation_energy_abs_error": 2.4425113524193875, "enthalpy_of_reaction_pred": 51.18811096821446, "enthalpy_of_reaction_ref": 55.07753853243776, "enthalpy_of_reaction_abs_error": 3.889427564223297 }, "003762": { "activation_energy_pred": 76.60200592095498, "activation_energy_ref": 90.98243918947992, "activation_energy_abs_error": 14.38043326852494, "enthalpy_of_reaction_pred": 87.60305836616317, "enthalpy_of_reaction_ref": 64.92417788333842, "enthalpy_of_reaction_abs_error": 22.678880482824752 }, "009258": { "activation_energy_pred": 71.6138112093613, "activation_energy_ref": 66.71861307136714, "activation_energy_abs_error": 4.895198137994157, "enthalpy_of_reaction_pred": 3.0627290328557137, "enthalpy_of_reaction_ref": 4.805151927488623, "enthalpy_of_reaction_abs_error": 1.7424228946329094 }, "010375": { "activation_energy_pred": 111.9697702304693, "activation_energy_ref": 112.93987760075834, "activation_energy_abs_error": 0.9701073702890426, "enthalpy_of_reaction_pred": 66.18647520261584, "enthalpy_of_reaction_ref": 68.45676888190792, "enthalpy_of_reaction_abs_error": 2.270293679292081 }, "006210": { "activation_energy_pred": 90.1027857385634, "activation_energy_ref": 64.44009914601338, "activation_energy_abs_error": 25.662686592550017, "enthalpy_of_reaction_pred": 66.50175613246392, "enthalpy_of_reaction_ref": 35.3646438223368, "enthalpy_of_reaction_abs_error": 31.137112310127122 }, "001809": { "activation_energy_pred": 145.22064829670126, "activation_energy_ref": 129.66534439232782, "activation_energy_abs_error": 15.555303904373432, "enthalpy_of_reaction_pred": 29.782787837844808, "enthalpy_of_reaction_ref": 29.20373168415972, "enthalpy_of_reaction_abs_error": 0.5790561536850873 }, "005495": { "activation_energy_pred": 85.71137278704555, "activation_energy_ref": 100.60474767669803, "activation_energy_abs_error": 14.893374889652478, "enthalpy_of_reaction_pred": 29.366166609106585, "enthalpy_of_reaction_ref": 27.02845134664676, "enthalpy_of_reaction_abs_error": 2.337715262459824 }, "004547": { "activation_energy_pred": 76.12908452618285, "activation_energy_ref": 69.14377168830833, "activation_energy_abs_error": 6.985312837874517, "enthalpy_of_reaction_pred": 8.095963877305621, "enthalpy_of_reaction_ref": 9.871050284360535, "enthalpy_of_reaction_abs_error": 1.7750864070549142 }, "001035": { "activation_energy_pred": 151.2109859639022, "activation_energy_ref": 89.47823590776534, "activation_energy_abs_error": 61.732750056136865, "enthalpy_of_reaction_pred": 91.42020962401875, "enthalpy_of_reaction_ref": 67.08909979686723, "enthalpy_of_reaction_abs_error": 24.331109827151522 }, "004775": { "activation_energy_pred": 110.91132710882812, "activation_energy_ref": 101.2580696035584, "activation_energy_abs_error": 9.653257505269721, "enthalpy_of_reaction_pred": 29.32112647627946, "enthalpy_of_reaction_ref": 28.34152114816243, "enthalpy_of_reaction_abs_error": 0.9796053281170316 }, "001207": { "activation_energy_pred": 91.36390945795574, "activation_energy_ref": 82.17246145327226, "activation_energy_abs_error": 9.19144800468348, "enthalpy_of_reaction_pred": 75.46474256683723, "enthalpy_of_reaction_ref": 46.518580640869914, "enthalpy_of_reaction_abs_error": 28.946161925967317 }, "003550": { "activation_energy_pred": 85.71137278704555, "activation_energy_ref": 51.40766565973172, "activation_energy_abs_error": 34.30370712731383, "enthalpy_of_reaction_pred": 33.63371919534984, "enthalpy_of_reaction_ref": 31.66161868412746, "enthalpy_of_reaction_abs_error": 1.9721005112223793 }, "002482": { "activation_energy_pred": 60.06101713690441, "activation_energy_ref": 46.67309304597438, "activation_energy_abs_error": 13.387924090930028, "enthalpy_of_reaction_pred": 11.507753939629765, "enthalpy_of_reaction_ref": 10.383326284354553, "enthalpy_of_reaction_abs_error": 1.1244276552752126 }, "008984": { "activation_energy_pred": 124.24320642830571, "activation_energy_ref": 106.4160048343474, "activation_energy_abs_error": 17.827201593958307, "enthalpy_of_reaction_pred": 31.955974247219274, "enthalpy_of_reaction_ref": 29.507515598263126, "enthalpy_of_reaction_abs_error": 2.448458648956148 }, "010147": { "activation_energy_pred": 105.93439243044122, "activation_energy_ref": 116.6633343839494, "activation_energy_abs_error": 10.728941953508183, "enthalpy_of_reaction_pred": -18.083613333670655, "enthalpy_of_reaction_ref": -15.645051327446708, "enthalpy_of_reaction_abs_error": 2.438562006223947 }, "011095": { "activation_energy_pred": 103.05182392892311, "activation_energy_ref": 88.0578557777335, "activation_energy_abs_error": 14.99396815118962, "enthalpy_of_reaction_pred": 77.22130774744437, "enthalpy_of_reaction_ref": 79.53927209525136, "enthalpy_of_reaction_abs_error": 2.317964347806992 }, "009856": { "activation_energy_pred": 71.92909213920939, "activation_energy_ref": 54.09621101486846, "activation_energy_abs_error": 17.83288112434093, "enthalpy_of_reaction_pred": 33.41977856436279, "enthalpy_of_reaction_ref": 26.225302000209922, "enthalpy_of_reaction_abs_error": 7.194476564152865 }, "006022": { "activation_energy_pred": 121.19173742865678, "activation_energy_ref": 84.8162858413416, "activation_energy_abs_error": 36.37545158731518, "enthalpy_of_reaction_pred": 98.68293104381883, "enthalpy_of_reaction_ref": 79.5253401932132, "enthalpy_of_reaction_abs_error": 19.15759085060563 }, "004311": { "activation_energy_pred": 115.39282032600022, "activation_energy_ref": 111.14757550563081, "activation_energy_abs_error": 4.2452448203694075, "enthalpy_of_reaction_pred": 14.120081644097809, "enthalpy_of_reaction_ref": 16.890175723354332, "enthalpy_of_reaction_abs_error": 2.7700940792565234 }, "001663": { "activation_energy_pred": 82.33336282434175, "activation_energy_ref": 75.97805336254532, "activation_energy_abs_error": 6.355309461796423, "enthalpy_of_reaction_pred": 55.66960418538656, "enthalpy_of_reaction_ref": 21.369060951517895, "enthalpy_of_reaction_abs_error": 34.300543233868666 }, "003134": { "activation_energy_pred": 114.31185713794548, "activation_energy_ref": 119.2810785380425, "activation_energy_abs_error": 4.9692214000970125, "enthalpy_of_reaction_pred": 55.1516426577582, "enthalpy_of_reaction_ref": 59.62205108357011, "enthalpy_of_reaction_abs_error": 4.470408425811911 }, "006446": { "activation_energy_pred": 90.68830746543244, "activation_energy_ref": 84.46983065700624, "activation_energy_abs_error": 6.218476808426203, "enthalpy_of_reaction_pred": 21.056262100843014, "enthalpy_of_reaction_ref": 19.523446908482583, "enthalpy_of_reaction_abs_error": 1.532815192360431 }, "007594": { "activation_energy_pred": 114.46949760289863, "activation_energy_ref": 105.43377840955509, "activation_energy_abs_error": 9.035719193343539, "enthalpy_of_reaction_pred": 74.69906030863058, "enthalpy_of_reaction_ref": 36.13103109234362, "enthalpy_of_reaction_abs_error": 38.56802921628696 }, "003908": { "activation_energy_pred": 97.93976885205484, "activation_energy_ref": 62.211806245322805, "activation_energy_abs_error": 35.727962606732035, "enthalpy_of_reaction_pred": 24.085211034107488, "enthalpy_of_reaction_ref": 23.667150034190854, "enthalpy_of_reaction_abs_error": 0.4180609999166336 }, "010523": { "activation_energy_pred": 82.94140461762436, "activation_energy_ref": 56.041346488083946, "activation_energy_abs_error": 26.90005812954041, "enthalpy_of_reaction_pred": -16.619809016527142, "enthalpy_of_reaction_ref": -17.69838599624927, "enthalpy_of_reaction_abs_error": 1.0785769797221292 }, "003306": { "activation_energy_pred": 107.69095761104836, "activation_energy_ref": 83.3347544760909, "activation_energy_abs_error": 24.356203134957468, "enthalpy_of_reaction_pred": 88.09849982734886, "enthalpy_of_reaction_ref": 51.73758145191823, "enthalpy_of_reaction_abs_error": 36.36091837543063 }, "006674": { "activation_energy_pred": 75.96018402805203, "activation_energy_ref": 68.06510233189329, "activation_energy_abs_error": 7.895081696158741, "enthalpy_of_reaction_pred": 77.6942291422456, "enthalpy_of_reaction_ref": 41.110730672226055, "enthalpy_of_reaction_abs_error": 36.58349847001955 }, "010711": { "activation_energy_pred": 103.90758645281312, "activation_energy_ref": 82.78973879796104, "activation_energy_abs_error": 21.117847654852085, "enthalpy_of_reaction_pred": 42.90072652633535, "enthalpy_of_reaction_ref": 40.47036505854339, "enthalpy_of_reaction_abs_error": 2.430361467791954 }, "004123": { "activation_energy_pred": 96.97140599606792, "activation_energy_ref": 70.94486293179216, "activation_energy_abs_error": 26.026543064275756, "enthalpy_of_reaction_pred": 1.4863243835861795, "enthalpy_of_reaction_ref": 1.5055420103890356, "enthalpy_of_reaction_abs_error": 0.019217626802856103 }, "000583": { "activation_energy_pred": 55.33180318912491, "activation_energy_ref": 55.192679927829886, "activation_energy_abs_error": 0.13912326129502617, "enthalpy_of_reaction_pred": 45.073912935709814, "enthalpy_of_reaction_ref": 49.637155524571426, "enthalpy_of_reaction_abs_error": 4.563242588861613 }, "001451": { "activation_energy_pred": 66.16395513617317, "activation_energy_ref": 49.5094381494564, "activation_energy_abs_error": 16.65451698671677, "enthalpy_of_reaction_pred": 45.422973965178244, "enthalpy_of_reaction_ref": 46.80013114208123, "enthalpy_of_reaction_abs_error": 1.3771571769029833 }, "005237": { "activation_energy_pred": 120.58369563537417, "activation_energy_ref": 94.7115775688435, "activation_energy_abs_error": 25.872118066530675, "enthalpy_of_reaction_pred": 63.5065872988489, "enthalpy_of_reaction_ref": 65.66083268885268, "enthalpy_of_reaction_abs_error": 2.15424539000378 }, "000745": { "activation_energy_pred": 99.11081230576383, "activation_energy_ref": 62.24731920144404, "activation_energy_abs_error": 36.86349310431979, "enthalpy_of_reaction_pred": 21.64178382771206, "enthalpy_of_reaction_ref": 21.51729066928965, "enthalpy_of_reaction_abs_error": 0.12449315842241049 }, "001697": { "activation_energy_pred": 88.21110015944578, "activation_energy_ref": 94.73020242582425, "activation_energy_abs_error": 6.519102266378468, "enthalpy_of_reaction_pred": -9.31204746387084, "enthalpy_of_reaction_ref": -8.620239335054066, "enthalpy_of_reaction_abs_error": 0.6918081288167741 }, "002012": { "activation_energy_pred": 86.80359600830707, "activation_energy_ref": 50.0456225106027, "activation_energy_abs_error": 36.75797349770437, "enthalpy_of_reaction_pred": 40.79510031625978, "enthalpy_of_reaction_ref": 2.736356492503546, "enthalpy_of_reaction_abs_error": 38.05874382375623 }, "008528": { "activation_energy_pred": 138.09304727538256, "activation_energy_ref": 137.3810506282316, "activation_energy_abs_error": 0.7119966471509542, "enthalpy_of_reaction_pred": 95.75532240947359, "enthalpy_of_reaction_ref": 98.6925062489172, "enthalpy_of_reaction_abs_error": 2.9371838394436054 }, "011405": { "activation_energy_pred": 78.03203013850725, "activation_energy_ref": 60.257061782613164, "activation_energy_abs_error": 17.77496835589409, "enthalpy_of_reaction_pred": 15.133484632911859, "enthalpy_of_reaction_ref": 17.613694057712564, "enthalpy_of_reaction_abs_error": 2.480209424800705 }, "007560": { "activation_energy_pred": 82.26580262510106, "activation_energy_ref": 67.39534593254211, "activation_energy_abs_error": 14.870456692558946, "enthalpy_of_reaction_pred": -9.13188693250413, "enthalpy_of_reaction_ref": -7.4834575834102, "enthalpy_of_reaction_abs_error": 1.6484293490939308 }, "002220": { "activation_energy_pred": 85.4974321560876, "activation_energy_ref": 75.5948293247202, "activation_energy_abs_error": 9.902602831367403, "enthalpy_of_reaction_pred": 42.9908067920187, "enthalpy_of_reaction_ref": 17.900259739981266, "enthalpy_of_reaction_abs_error": 25.090547052037437 }, "006680": { "activation_energy_pred": 97.3542471251858, "activation_energy_ref": 78.78224795655115, "activation_energy_abs_error": 18.571999168634648, "enthalpy_of_reaction_pred": 5.517416272428818, "enthalpy_of_reaction_ref": 5.570599000056973, "enthalpy_of_reaction_abs_error": 0.05318272762815468 }, "011637": { "activation_energy_pred": 132.2378300066921, "activation_energy_ref": 96.03172454741434, "activation_energy_abs_error": 36.20610545927775, "enthalpy_of_reaction_pred": 15.94420702397474, "enthalpy_of_reaction_ref": 17.992504758847645, "enthalpy_of_reaction_abs_error": 2.0482977348729037 }, "007752": { "activation_energy_pred": 81.38752003479749, "activation_energy_ref": 82.76285566561273, "activation_energy_abs_error": 1.3753356308152433, "enthalpy_of_reaction_pred": 26.46107804120402, "enthalpy_of_reaction_ref": 31.54009846682311, "enthalpy_of_reaction_abs_error": 5.079020425619092 }, "005005": { "activation_energy_pred": 85.77893298628624, "activation_energy_ref": 63.57385956009966, "activation_energy_abs_error": 22.205073426186573, "enthalpy_of_reaction_pred": 73.10013559294748, "enthalpy_of_reaction_ref": 46.776015138137154, "enthalpy_of_reaction_abs_error": 26.324120454810327 }, "000577": { "activation_energy_pred": 81.5676805661351, "activation_energy_ref": 56.56319188175257, "activation_energy_abs_error": 25.004488684382522, "enthalpy_of_reaction_pred": 61.08568015892524, "enthalpy_of_reaction_ref": 27.20351205082261, "enthalpy_of_reaction_abs_error": 33.88216810810263 }, "005839": { "activation_energy_pred": 102.48882226849673, "activation_energy_ref": 86.22748619833146, "activation_energy_abs_error": 16.26133607016527, "enthalpy_of_reaction_pred": 80.396637112397, "enthalpy_of_reaction_ref": 78.79377630920499, "enthalpy_of_reaction_abs_error": 1.6028608031920157 }, "003796": { "activation_energy_pred": 83.3467658131558, "activation_energy_ref": 104.17160840966972, "activation_energy_abs_error": 20.824842596513918, "enthalpy_of_reaction_pred": 25.18869428857579, "enthalpy_of_reaction_ref": 21.55254465228063, "enthalpy_of_reaction_abs_error": 3.6361496362951584 }, "002644": { "activation_energy_pred": 122.62176164620905, "activation_energy_ref": 111.24908118342864, "activation_energy_abs_error": 11.372680462780409, "enthalpy_of_reaction_pred": -1.6214447820966598, "enthalpy_of_reaction_ref": 1.089504624804249, "enthalpy_of_reaction_abs_error": 2.710949406900909 }, "010381": { "activation_energy_pred": 98.72797117667506, "activation_energy_ref": 72.46159324748442, "activation_energy_abs_error": 26.26637792919064, "enthalpy_of_reaction_pred": 25.132394122541882, "enthalpy_of_reaction_ref": 22.828904272377258, "enthalpy_of_reaction_abs_error": 2.303489850164624 }, "007336": { "activation_energy_pred": 106.4973940908967, "activation_energy_ref": 61.61248012626311, "activation_energy_abs_error": 44.8849139646336, "enthalpy_of_reaction_pred": 88.21110015944578, "enthalpy_of_reaction_ref": 48.53604253966478, "enthalpy_of_reaction_abs_error": 39.675057619781 }, "011253": { "activation_energy_pred": 63.596667564532254, "activation_energy_ref": 49.61020556240692, "activation_energy_abs_error": 13.986462002125336, "enthalpy_of_reaction_pred": 22.047145023243502, "enthalpy_of_reaction_ref": 18.89551231978112, "enthalpy_of_reaction_abs_error": 3.151632703462383 }, "005461": { "activation_energy_pred": 97.286686925916, "activation_energy_ref": 75.08714393281844, "activation_energy_abs_error": 22.199542993097566, "enthalpy_of_reaction_pred": 56.14252558015869, "enthalpy_of_reaction_ref": 16.523967357265064, "enthalpy_of_reaction_abs_error": 39.618558222893625 }, "000113": { "activation_energy_pred": 71.00576941604959, "activation_energy_ref": 67.70834896451561, "activation_energy_abs_error": 3.2974204515339807, "enthalpy_of_reaction_pred": -17.047690278472146, "enthalpy_of_reaction_ref": -14.906580007605953, "enthalpy_of_reaction_abs_error": 2.141110270866193 }, "005653": { "activation_energy_pred": 93.6609562326048, "activation_energy_ref": 84.47975678977673, "activation_energy_abs_error": 9.181199442828074, "enthalpy_of_reaction_pred": 2.8375283686618786, "enthalpy_of_reaction_ref": 2.0757292888883967, "enthalpy_of_reaction_abs_error": 0.7617990797734819 }, "004781": { "activation_energy_pred": 100.04539506213041, "activation_energy_ref": 86.0839219505433, "activation_energy_abs_error": 13.961473111587111, "enthalpy_of_reaction_pred": 15.460025595966727, "enthalpy_of_reaction_ref": 14.37610246843542, "enthalpy_of_reaction_abs_error": 1.0839231275313068 }, "000321": { "activation_energy_pred": 91.00358839528053, "activation_energy_ref": 87.36147798021557, "activation_energy_abs_error": 3.6421104150649626, "enthalpy_of_reaction_pred": 41.59456267411588, "enthalpy_of_reaction_ref": 39.31664745428134, "enthalpy_of_reaction_abs_error": 2.27791521983454 }, "007938": { "activation_energy_pred": 101.02501795129501, "activation_energy_ref": 85.99123679663171, "activation_energy_abs_error": 15.033781154663302, "enthalpy_of_reaction_pred": 47.9677414704056, "enthalpy_of_reaction_ref": 32.54717464244459, "enthalpy_of_reaction_abs_error": 15.42056682796101 }, "002476": { "activation_energy_pred": 85.61003248815541, "activation_energy_ref": 68.83287338574883, "activation_energy_abs_error": 16.777159102406586, "enthalpy_of_reaction_pred": 42.180084400984924, "enthalpy_of_reaction_ref": 41.05903550237417, "enthalpy_of_reaction_abs_error": 1.121048898610752 }, "007104": { "activation_energy_pred": 130.90914608805906, "activation_energy_ref": 128.59801720650285, "activation_energy_abs_error": 2.3111288815562148, "enthalpy_of_reaction_pred": 102.53386240132386, "enthalpy_of_reaction_ref": 79.91950517203077, "enthalpy_of_reaction_abs_error": 22.61435722929309 }, "008970": { "activation_energy_pred": 157.28014386357972, "activation_energy_ref": 139.1129360505729, "activation_energy_abs_error": 18.167207813006826, "enthalpy_of_reaction_pred": 76.74838635267224, "enthalpy_of_reaction_ref": 82.95275608968223, "enthalpy_of_reaction_abs_error": 6.2043697370099835 }, "011061": { "activation_energy_pred": 91.92691111841123, "activation_energy_ref": 91.3858315066318, "activation_energy_abs_error": 0.5410796117794234, "enthalpy_of_reaction_pred": 30.73989066062495, "enthalpy_of_reaction_ref": 27.515242493653204, "enthalpy_of_reaction_abs_error": 3.224648166971747 }, "004920": { "activation_energy_pred": 98.11992938339245, "activation_energy_ref": 118.91030980978394, "activation_energy_abs_error": 20.790380426391494, "enthalpy_of_reaction_pred": 67.06475779291941, "enthalpy_of_reaction_ref": 66.16017245597322, "enthalpy_of_reaction_abs_error": 0.9045853369461838 }, "009603": { "activation_energy_pred": 98.68293104384793, "activation_energy_ref": 80.8608648556401, "activation_energy_abs_error": 17.822066188207828, "enthalpy_of_reaction_pred": -6.530819261242868, "enthalpy_of_reaction_ref": -3.3432552074082196, "enthalpy_of_reaction_abs_error": 3.187564053834649 }, "003339": { "activation_energy_pred": 90.57570713333553, "activation_energy_ref": 64.94795597344637, "activation_energy_abs_error": 25.627751159889158, "enthalpy_of_reaction_pred": 65.52213324327022, "enthalpy_of_reaction_ref": 45.796467300126096, "enthalpy_of_reaction_abs_error": 19.725665943144122 }, "007799": { "activation_energy_pred": 75.37466230115388, "activation_energy_ref": 54.84845779868192, "activation_energy_abs_error": 20.526204502471955, "enthalpy_of_reaction_pred": 12.611237194098067, "enthalpy_of_reaction_ref": 14.068306949106045, "enthalpy_of_reaction_abs_error": 1.4570697550079785 }, "009431": { "activation_energy_pred": 99.8089343647298, "activation_energy_ref": 104.25207030703314, "activation_energy_abs_error": 4.443135942303343, "enthalpy_of_reaction_pred": 75.93766396163846, "enthalpy_of_reaction_ref": 94.57663894045982, "enthalpy_of_reaction_abs_error": 18.638974978821352 }, "006479": { "activation_energy_pred": 69.81220589589793, "activation_energy_ref": 65.74316399957752, "activation_energy_abs_error": 4.069041896320414, "enthalpy_of_reaction_pred": 59.430455277179135, "enthalpy_of_reaction_ref": 59.22542476162198, "enthalpy_of_reaction_abs_error": 0.205030515557155 }, "003937": { "activation_energy_pred": 70.42024768918054, "activation_energy_ref": 48.13208477382432, "activation_energy_abs_error": 22.288162915356224, "enthalpy_of_reaction_pred": 11.597834205284016, "enthalpy_of_reaction_ref": 12.80388494336512, "enthalpy_of_reaction_abs_error": 1.2060507380811032 }, "010944": { "activation_energy_pred": 125.09896895219572, "activation_energy_ref": 80.01297333234106, "activation_energy_abs_error": 45.08599561985466, "enthalpy_of_reaction_pred": 95.39500134682748, "enthalpy_of_reaction_ref": 63.63192558242008, "enthalpy_of_reaction_abs_error": 31.763075764407404 }, "008187": { "activation_energy_pred": 78.43739133400959, "activation_energy_ref": 48.62343942045118, "activation_energy_abs_error": 29.813951913558412, "enthalpy_of_reaction_pred": 33.12701770092826, "enthalpy_of_reaction_ref": 31.30556687223725, "enthalpy_of_reaction_abs_error": 1.8214508286910132 }, "009055": { "activation_energy_pred": 87.60305836616317, "activation_energy_ref": 91.78284449983039, "activation_energy_abs_error": 4.179786133667221, "enthalpy_of_reaction_pred": 60.89425959435175, "enthalpy_of_reaction_ref": 48.87114068144001, "enthalpy_of_reaction_abs_error": 12.023118912911741 }, "011896": { "activation_energy_pred": 180.97125373533345, "activation_energy_ref": 141.64184952751384, "activation_energy_abs_error": 39.32940420781961, "enthalpy_of_reaction_pred": 119.01855101931142, "enthalpy_of_reaction_ref": 96.59851762725157, "enthalpy_of_reaction_abs_error": 22.42003339205985 }, "006821": { "activation_energy_pred": 135.18795870748, "activation_energy_ref": 112.16597082224325, "activation_energy_abs_error": 23.02198788523674, "enthalpy_of_reaction_pred": 57.1784486353863, "enthalpy_of_reaction_ref": 55.23667731374735, "enthalpy_of_reaction_abs_error": 1.941771321638953 }, "010178": { "activation_energy_pred": 81.29743976908503, "activation_energy_ref": 83.46120528609026, "activation_energy_abs_error": 2.1637655170052312, "enthalpy_of_reaction_pred": 82.49100328926579, "enthalpy_of_reaction_ref": 67.4446361096634, "enthalpy_of_reaction_abs_error": 15.046367179602385 }, "009869": { "activation_energy_pred": 57.651370030187536, "activation_energy_ref": 63.03515763106407, "activation_energy_abs_error": 5.383787600876531, "enthalpy_of_reaction_pred": -19.547417650843272, "enthalpy_of_reaction_ref": -19.030112218490103, "enthalpy_of_reaction_abs_error": 0.5173054323531687 }, "005698": { "activation_energy_pred": 160.45547322850325, "activation_energy_ref": 146.32902647787705, "activation_energy_abs_error": 14.1264467506262, "enthalpy_of_reaction_pred": 94.0325373285159, "enthalpy_of_reaction_ref": 88.4910718620522, "enthalpy_of_reaction_abs_error": 5.5414654664637055 }, "001238": { "activation_energy_pred": 83.87598737396183, "activation_energy_ref": 68.398896948318, "activation_energy_abs_error": 15.477090425643837, "enthalpy_of_reaction_pred": 57.56128976450418, "enthalpy_of_reaction_ref": 61.711641491478076, "enthalpy_of_reaction_abs_error": 4.150351726973895 }, "001836": { "activation_energy_pred": 108.43411980284145, "activation_energy_ref": 92.60419061640278, "activation_energy_abs_error": 15.829929186438676, "enthalpy_of_reaction_pred": 81.83792136315606, "enthalpy_of_reaction_ref": 78.65976488881279, "enthalpy_of_reaction_abs_error": 3.178156474343268 }, "004578": { "activation_energy_pred": 68.06690074852668, "activation_energy_ref": 63.103078501007985, "activation_energy_abs_error": 4.963822247518692, "enthalpy_of_reaction_pred": -10.14528992131818, "enthalpy_of_reaction_ref": -4.703134954936104, "enthalpy_of_reaction_abs_error": 5.442154966382077 }, "009267": { "activation_energy_pred": 119.6491128790367, "activation_energy_ref": 115.51642186875688, "activation_energy_abs_error": 4.132691010279814, "enthalpy_of_reaction_pred": 88.74032172028092, "enthalpy_of_reaction_ref": 76.90506108923, "enthalpy_of_reaction_abs_error": 11.835260631050915 }, "011298": { "activation_energy_pred": 104.17782724983408, "activation_energy_ref": 103.46597729501082, "activation_energy_abs_error": 0.7118499548232649, "enthalpy_of_reaction_pred": 41.59456267411588, "enthalpy_of_reaction_ref": 42.12999333237531, "enthalpy_of_reaction_abs_error": 0.535430658259429 }, "007907": { "activation_energy_pred": 67.19987819142989, "activation_energy_ref": 47.92194302834105, "activation_energy_abs_error": 19.27793516308884, "enthalpy_of_reaction_pred": 13.534559917257866, "enthalpy_of_reaction_ref": 14.255437985848403, "enthalpy_of_reaction_abs_error": 0.7208780685905367 }, "008173": { "activation_energy_pred": 168.9004981352773, "activation_energy_ref": 142.31262657098705, "activation_energy_abs_error": 26.587871564290253, "enthalpy_of_reaction_pred": 68.79880290711299, "enthalpy_of_reaction_ref": 52.25218651603791, "enthalpy_of_reaction_abs_error": 16.546616391075077 }, "002449": { "activation_energy_pred": 69.42936476680916, "activation_energy_ref": 55.42386714805616, "activation_energy_abs_error": 14.005497618752997, "enthalpy_of_reaction_pred": 30.976351358025568, "enthalpy_of_reaction_ref": 29.084324604977155, "enthalpy_of_reaction_abs_error": 1.8920267530484125 }, "011862": { "activation_energy_pred": 112.48773175809765, "activation_energy_ref": 104.575049547042, "activation_energy_abs_error": 7.912682211055653, "enthalpy_of_reaction_pred": 0.5855217268690467, "enthalpy_of_reaction_ref": 0.7467723913432565, "enthalpy_of_reaction_abs_error": 0.16125066447420977 }, "000910": { "activation_energy_pred": 101.61053967816406, "activation_energy_ref": 79.81346467172261, "activation_energy_abs_error": 21.797075006441446, "enthalpy_of_reaction_pred": 66.34411566753988, "enthalpy_of_reaction_ref": 68.55141312038177, "enthalpy_of_reaction_abs_error": 2.2072974528418854 }, "008341": { "activation_energy_pred": 89.49474394528079, "activation_energy_ref": 58.40024016977986, "activation_energy_abs_error": 31.094503775500925, "enthalpy_of_reaction_pred": 30.920051191962557, "enthalpy_of_reaction_ref": 10.31312673931825, "enthalpy_of_reaction_abs_error": 20.606924452644307 }, "009293": { "activation_energy_pred": 86.63469551017624, "activation_energy_ref": 91.36933836192475, "activation_energy_abs_error": 4.734642851748504, "enthalpy_of_reaction_pred": 20.493260440416634, "enthalpy_of_reaction_ref": 19.259297495300416, "enthalpy_of_reaction_abs_error": 1.2339629451162182 }, "007309": { "activation_energy_pred": 164.19380425388226, "activation_energy_ref": 159.44844513601856, "activation_energy_abs_error": 4.7453591178637, "enthalpy_of_reaction_pred": 88.86418208555551, "enthalpy_of_reaction_ref": 97.50061266394914, "enthalpy_of_reaction_abs_error": 8.636430578393629 }, "000548": { "activation_energy_pred": 77.3902082456043, "activation_energy_ref": 52.82846502875327, "activation_energy_abs_error": 24.561743216851028, "enthalpy_of_reaction_pred": 57.718930229428224, "enthalpy_of_reaction_ref": 47.16732902784133, "enthalpy_of_reaction_abs_error": 10.551601201586891 }, "005806": { "activation_energy_pred": 109.62768332299311, "activation_energy_ref": 83.30436275008833, "activation_energy_abs_error": 26.323320572904777, "enthalpy_of_reaction_pred": 76.27546495787101, "enthalpy_of_reaction_ref": 52.05987024324713, "enthalpy_of_reaction_abs_error": 24.215594714623876 }, "008725": { "activation_energy_pred": 105.95691249685478, "activation_energy_ref": 90.23445545384311, "activation_energy_abs_error": 15.722457043011673, "enthalpy_of_reaction_pred": 103.09686406175024, "enthalpy_of_reaction_ref": 64.82251934421947, "enthalpy_of_reaction_abs_error": 38.27434471753077 }, "011608": { "activation_energy_pred": 88.86418208558462, "activation_energy_ref": 97.66318454948487, "activation_energy_abs_error": 8.799002463900251, "enthalpy_of_reaction_pred": -7.048780788842123, "enthalpy_of_reaction_ref": -1.1634111819730606, "enthalpy_of_reaction_abs_error": 5.885369606869062 }, "008517": { "activation_energy_pred": 103.7949861207162, "activation_energy_ref": 65.04181927643367, "activation_energy_abs_error": 38.75316684428253, "enthalpy_of_reaction_pred": 72.55965399890556, "enthalpy_of_reaction_ref": 37.6595238216687, "enthalpy_of_reaction_abs_error": 34.90013017723686 }, "002811": { "activation_energy_pred": 104.24538744910387, "activation_energy_ref": 79.03503430305864, "activation_energy_abs_error": 25.210353146045236, "enthalpy_of_reaction_pred": 77.6942291422456, "enthalpy_of_reaction_ref": 46.11699743347708, "enthalpy_of_reaction_abs_error": 31.577231708768522 }, "005208": { "activation_energy_pred": 118.12900839583017, "activation_energy_ref": 100.44013720119256, "activation_energy_abs_error": 17.688871194637613, "enthalpy_of_reaction_pred": 20.786021303851157, "enthalpy_of_reaction_ref": 22.72347233069013, "enthalpy_of_reaction_abs_error": 1.9374510268389713 }, "005654": { "activation_energy_pred": 103.41214499162743, "activation_energy_ref": 79.60746831647702, "activation_energy_abs_error": 23.804676675150404, "enthalpy_of_reaction_pred": 95.0121602176805, "enthalpy_of_reaction_ref": 73.55919355995138, "enthalpy_of_reaction_abs_error": 21.45296665772912 }, "004786": { "activation_energy_pred": 58.878713649959536, "activation_energy_ref": 63.909147774480516, "activation_energy_abs_error": 5.03043412452098, "enthalpy_of_reaction_pred": -2.3983870735100936, "enthalpy_of_reaction_ref": 0.20586282134172507, "enthalpy_of_reaction_abs_error": 2.6042498948518187 }, "000326": { "activation_energy_pred": 87.00627660608734, "activation_energy_ref": 78.43573077430483, "activation_energy_abs_error": 8.57054583178251, "enthalpy_of_reaction_pred": -3.0852490992692765, "enthalpy_of_reaction_ref": 1.8429889827675652, "enthalpy_of_reaction_abs_error": 4.928238082036842 }, "010988": { "activation_energy_pred": 68.03312064887723, "activation_energy_ref": 58.077320982469246, "activation_energy_abs_error": 9.955799666407984, "enthalpy_of_reaction_pred": 52.78703568386845, "enthalpy_of_reaction_ref": 33.58159560908098, "enthalpy_of_reaction_abs_error": 19.205440074787475 }, "009099": { "activation_energy_pred": 93.6609562326048, "activation_energy_ref": 62.99003750522388, "activation_energy_abs_error": 30.670918727380922, "enthalpy_of_reaction_pred": 74.00093824966461, "enthalpy_of_reaction_ref": 55.594874580419855, "enthalpy_of_reaction_abs_error": 18.40606366924476 }, "002471": { "activation_energy_pred": 89.2470232147025, "activation_energy_ref": 54.8788479558425, "activation_energy_abs_error": 34.36817525885999, "enthalpy_of_reaction_pred": 23.398349008348305, "enthalpy_of_reaction_ref": 16.319658123829868, "enthalpy_of_reaction_abs_error": 7.078690884518437 }, "008977": { "activation_energy_pred": 121.94615965368575, "activation_energy_ref": 112.2098772819445, "activation_energy_abs_error": 9.736282371741254, "enthalpy_of_reaction_pred": -10.87719207990449, "enthalpy_of_reaction_ref": -10.8495583391923, "enthalpy_of_reaction_abs_error": 0.027633740712190047 }, "007103": { "activation_energy_pred": 120.34723493797355, "activation_energy_ref": 103.16004623170011, "activation_energy_abs_error": 17.187188706273446, "enthalpy_of_reaction_pred": -7.589262382884044, "enthalpy_of_reaction_ref": -4.286957572068786, "enthalpy_of_reaction_abs_error": 3.302304810815258 }, "011066": { "activation_energy_pred": 79.9011956511822, "activation_energy_ref": 56.12788161018398, "activation_energy_abs_error": 23.77331404099823, "enthalpy_of_reaction_pred": 51.14307083535823, "enthalpy_of_reaction_ref": 27.00060931709595, "enthalpy_of_reaction_abs_error": 24.14246151826228 }, "008379": { "activation_energy_pred": 149.4319007168815, "activation_energy_ref": 133.3583864827815, "activation_energy_abs_error": 16.073514234100003, "enthalpy_of_reaction_pred": 127.98153745368472, "enthalpy_of_reaction_ref": 106.09242632289534, "enthalpy_of_reaction_abs_error": 21.889111130789388 }, "003791": { "activation_energy_pred": 88.66150148780434, "activation_energy_ref": 64.5518418874999, "activation_energy_abs_error": 24.10965960030444, "enthalpy_of_reaction_pred": -0.8219824242405593, "enthalpy_of_reaction_ref": -6.555894699122291, "enthalpy_of_reaction_abs_error": 5.733912274881732 }, "002643": { "activation_energy_pred": 100.77729722071672, "activation_energy_ref": 78.26377178664552, "activation_energy_abs_error": 22.513525434071198, "enthalpy_of_reaction_pred": 82.28832269151462, "enthalpy_of_reaction_ref": 63.35003704178962, "enthalpy_of_reaction_abs_error": 18.938285649725003 }, "007331": { "activation_energy_pred": 169.68870045989752, "activation_energy_ref": 142.9908012606902, "activation_energy_abs_error": 26.697899199207313, "enthalpy_of_reaction_pred": 68.57360224291915, "enthalpy_of_reaction_ref": 63.51057146687526, "enthalpy_of_reaction_abs_error": 5.063030776043888 }, "010386": { "activation_energy_pred": 149.4882008829154, "activation_energy_ref": 133.04259592824383, "activation_energy_abs_error": 16.44560495467158, "enthalpy_of_reaction_pred": 101.11509821697837, "enthalpy_of_reaction_ref": 83.32075586976134, "enthalpy_of_reaction_abs_error": 17.794342347217025 }, "011254": { "activation_energy_pred": 91.65667032141937, "activation_energy_ref": 78.11487822665367, "activation_energy_abs_error": 13.541792094765697, "enthalpy_of_reaction_pred": 44.31949071068084, "enthalpy_of_reaction_ref": 44.08082960348111, "enthalpy_of_reaction_abs_error": 0.23866110719973221 }, "005466": { "activation_energy_pred": 97.44432739084004, "activation_energy_ref": 74.12572176809772, "activation_energy_abs_error": 23.318605622742325, "enthalpy_of_reaction_pred": -1.598924715683097, "enthalpy_of_reaction_ref": -0.625747969315853, "enthalpy_of_reaction_abs_error": 0.973176746367244 }, "000928": { "activation_energy_pred": 100.46201629086863, "activation_energy_ref": 115.14288513359497, "activation_energy_abs_error": 14.68086884272634, "enthalpy_of_reaction_pred": 1.8128653466701508, "enthalpy_of_reaction_ref": 1.1864694560063072, "enthalpy_of_reaction_abs_error": 0.6263958906638436 }, "000114": { "activation_energy_pred": 96.29580400351551, "activation_energy_ref": 65.52357359326561, "activation_energy_abs_error": 30.772230410249904, "enthalpy_of_reaction_pred": -5.765137003036216, "enthalpy_of_reaction_ref": -10.176273014920298, "enthalpy_of_reaction_abs_error": 4.411136011884082 }, "002227": { "activation_energy_pred": 122.38530094883754, "activation_energy_ref": 89.75653911035624, "activation_energy_abs_error": 32.628761838481296, "enthalpy_of_reaction_pred": 113.21963391668396, "enthalpy_of_reaction_ref": 89.40148422276252, "enthalpy_of_reaction_abs_error": 23.81814969392144 }, "011630": { "activation_energy_pred": 39.16239550098544, "activation_energy_ref": 25.3942171879753, "activation_energy_abs_error": 13.76817831301014, "enthalpy_of_reaction_pred": -11.530274006014224, "enthalpy_of_reaction_ref": -7.625642063387204, "enthalpy_of_reaction_abs_error": 3.90463194262702 }, "006687": { "activation_energy_pred": 80.91459863999626, "activation_energy_ref": 81.92815150434035, "activation_energy_abs_error": 1.013552864344092, "enthalpy_of_reaction_pred": 17.408011341147358, "enthalpy_of_reaction_ref": 18.174395777808968, "enthalpy_of_reaction_abs_error": 0.7663844366616104 }, "007755": { "activation_energy_pred": 125.84213114398881, "activation_energy_ref": 104.72598395604291, "activation_energy_abs_error": 21.1161471879459, "enthalpy_of_reaction_pred": 8.062183777656173, "enthalpy_of_reaction_ref": 10.416612585977418, "enthalpy_of_reaction_abs_error": 2.354428808321245 }, "005002": { "activation_energy_pred": 133.11611259702477, "activation_energy_ref": 119.36430957188713, "activation_energy_abs_error": 13.751803025137633, "enthalpy_of_reaction_pred": 58.72107318503549, "enthalpy_of_reaction_ref": 48.43450178409694, "enthalpy_of_reaction_abs_error": 10.286571400938556 }, "000570": { "activation_energy_pred": 132.58689103618963, "activation_energy_ref": 111.10362756744144, "activation_energy_abs_error": 21.48326346874819, "enthalpy_of_reaction_pred": 106.39605379200657, "enthalpy_of_reaction_ref": 99.6175405838585, "enthalpy_of_reaction_abs_error": 6.77851320814807 }, "005230": { "activation_energy_pred": 70.87064901753911, "activation_energy_ref": 71.91057098610327, "activation_energy_abs_error": 1.0399219685641583, "enthalpy_of_reaction_pred": 54.05941943649668, "enthalpy_of_reaction_ref": 45.85055930510862, "enthalpy_of_reaction_abs_error": 8.208860131388064 }, "000742": { "activation_energy_pred": 99.41483320240513, "activation_energy_ref": 84.5958176747954, "activation_energy_abs_error": 14.819015527609736, "enthalpy_of_reaction_pred": 39.03853513565264, "enthalpy_of_reaction_ref": 38.42190055325045, "enthalpy_of_reaction_abs_error": 0.6166345824021846 }, "001690": { "activation_energy_pred": 108.90704119761358, "activation_energy_ref": 86.82374291770975, "activation_energy_abs_error": 22.08329827990383, "enthalpy_of_reaction_pred": 66.72695679662866, "enthalpy_of_reaction_ref": 26.292776899208548, "enthalpy_of_reaction_abs_error": 40.43417989742011 }, "002015": { "activation_energy_pred": 124.19816629544948, "activation_energy_ref": 81.77156580801238, "activation_energy_abs_error": 42.4266004874371, "enthalpy_of_reaction_pred": 48.49696303124074, "enthalpy_of_reaction_ref": 55.742498500534566, "enthalpy_of_reaction_abs_error": 7.245535469293827 }, "002829": { "activation_energy_pred": 136.30270199515508, "activation_energy_ref": 125.29461273978814, "activation_energy_abs_error": 11.00808925536694, "enthalpy_of_reaction_pred": 49.1950850902067, "enthalpy_of_reaction_ref": 52.513108773564454, "enthalpy_of_reaction_abs_error": 3.318023683357751 }, "011402": { "activation_energy_pred": 105.146190105821, "activation_energy_ref": 97.07402665633708, "activation_energy_abs_error": 8.072163449483924, "enthalpy_of_reaction_pred": 62.33554384513991, "enthalpy_of_reaction_ref": 52.709936400089646, "enthalpy_of_reaction_abs_error": 9.625607445050264 }, "007567": { "activation_energy_pred": 97.0389661953086, "activation_energy_ref": 68.9232894028246, "activation_energy_abs_error": 28.11567679248401, "enthalpy_of_reaction_pred": 86.0491737833072, "enthalpy_of_reaction_ref": 64.99073674404644, "enthalpy_of_reaction_abs_error": 21.058437039260752 }, "003301": { "activation_energy_pred": 88.52638108929386, "activation_energy_ref": 89.33331410607207, "activation_energy_abs_error": 0.8069330167782027, "enthalpy_of_reaction_pred": 10.336710485862568, "enthalpy_of_reaction_ref": 10.336594463296933, "enthalpy_of_reaction_abs_error": 0.00011602256563492119 }, "006673": { "activation_energy_pred": 82.76124408628675, "activation_energy_ref": 64.69296675498481, "activation_energy_abs_error": 18.068277331301942, "enthalpy_of_reaction_pred": 69.72212563024368, "enthalpy_of_reaction_ref": 49.43295215195394, "enthalpy_of_reaction_abs_error": 20.28917347828974 }, "010716": { "activation_energy_pred": 113.95153607524117, "activation_energy_ref": 98.54482597843162, "activation_energy_abs_error": 15.406710096809547, "enthalpy_of_reaction_pred": 38.44175337557681, "enthalpy_of_reaction_ref": 36.72015735908644, "enthalpy_of_reaction_abs_error": 1.7215960164903663 }, "004124": { "activation_energy_pred": 108.41159973642789, "activation_energy_ref": 90.12460703792749, "activation_energy_abs_error": 18.2869926985004, "enthalpy_of_reaction_pred": 90.3505064691708, "enthalpy_of_reaction_ref": 69.38734324683901, "enthalpy_of_reaction_abs_error": 20.963163222331787 }, "000584": { "activation_energy_pred": 109.42500272524194, "activation_energy_ref": 88.82209953825804, "activation_energy_abs_error": 20.602903186983895, "enthalpy_of_reaction_pred": 23.91631053594756, "enthalpy_of_reaction_ref": 27.96651051880326, "enthalpy_of_reaction_abs_error": 4.050199982855702 }, "004918": { "activation_energy_pred": 102.55638246773742, "activation_energy_ref": 68.63232908357168, "activation_energy_abs_error": 33.924053384165745, "enthalpy_of_reaction_pred": 73.05509546012036, "enthalpy_of_reaction_ref": 37.79108506863122, "enthalpy_of_reaction_abs_error": 35.26401039148914 }, "001456": { "activation_energy_pred": 115.1000594625657, "activation_energy_ref": 93.37785800002166, "activation_energy_abs_error": 21.722201462544035, "enthalpy_of_reaction_pred": 36.595107929286314, "enthalpy_of_reaction_ref": 35.30693441364565, "enthalpy_of_reaction_abs_error": 1.2881735156406648 }, "004316": { "activation_energy_pred": 93.79607663111528, "activation_energy_ref": 74.26524949856685, "activation_energy_abs_error": 19.53082713254844, "enthalpy_of_reaction_pred": 8.24234430899378, "enthalpy_of_reaction_ref": 11.642162138276035, "enthalpy_of_reaction_abs_error": 3.399817829282256 }, "001664": { "activation_energy_pred": 110.93384717527078, "activation_energy_ref": 76.39980754745193, "activation_energy_abs_error": 34.534039627818856, "enthalpy_of_reaction_pred": 62.74090504067135, "enthalpy_of_reaction_ref": 60.88696198200341, "enthalpy_of_reaction_abs_error": 1.8539430586679373 }, "009409": { "activation_energy_pred": 117.64482696782215, "activation_energy_ref": 95.02504351449898, "activation_energy_abs_error": 22.61978345332318, "enthalpy_of_reaction_pred": 108.41159973642789, "enthalpy_of_reaction_ref": 81.85197455532034, "enthalpy_of_reaction_abs_error": 26.55962518110755 }, "003133": { "activation_energy_pred": 170.76966364795226, "activation_energy_ref": 161.92492342120386, "activation_energy_abs_error": 8.8447402267484, "enthalpy_of_reaction_pred": 94.77569952027989, "enthalpy_of_reaction_ref": 94.35971262553358, "enthalpy_of_reaction_abs_error": 0.415986894746311 }, "006441": { "activation_energy_pred": 113.63625514542218, "activation_energy_ref": 112.54156302739284, "activation_energy_abs_error": 1.094692118029343, "enthalpy_of_reaction_pred": 53.35003734435304, "enthalpy_of_reaction_ref": 40.96441485831747, "enthalpy_of_reaction_abs_error": 12.385622486035572 }, "010524": { "activation_energy_pred": 80.41915717881056, "activation_energy_ref": 43.24484061662224, "activation_energy_abs_error": 37.174316562188324, "enthalpy_of_reaction_pred": 3.6482507597247604, "enthalpy_of_reaction_ref": 1.9945372842776123, "enthalpy_of_reaction_abs_error": 1.653713475447148 }, "007593": { "activation_energy_pred": 90.68830746543244, "activation_energy_ref": 73.19808282962185, "activation_energy_abs_error": 17.49022463581059, "enthalpy_of_reaction_pred": 9.57102822768502, "enthalpy_of_reaction_ref": 13.447760593902785, "enthalpy_of_reaction_abs_error": 3.876732366217766 }, "004772": { "activation_energy_pred": 109.27862229352468, "activation_energy_ref": 97.89313469760236, "activation_energy_abs_error": 11.385487595922314, "enthalpy_of_reaction_pred": 25.042313856858527, "enthalpy_of_reaction_ref": 25.199254896113416, "enthalpy_of_reaction_abs_error": 0.1569410392548889 }, "001200": { "activation_energy_pred": 89.06686268333578, "activation_energy_ref": 71.68039004001184, "activation_energy_abs_error": 17.38647264332394, "enthalpy_of_reaction_pred": 74.6878002754238, "enthalpy_of_reaction_ref": 58.16443435449037, "enthalpy_of_reaction_abs_error": 16.52336592093343 }, "003557": { "activation_energy_pred": 74.71032034180826, "activation_energy_ref": 79.15816615283256, "activation_energy_abs_error": 4.447845811024308, "enthalpy_of_reaction_pred": -2.4659472727798857, "enthalpy_of_reaction_ref": 0.15906310366699472, "enthalpy_of_reaction_abs_error": 2.6250103764468804 }, "006819": { "activation_energy_pred": 96.25076387068839, "activation_energy_ref": 89.17785660893423, "activation_energy_abs_error": 7.072907261754153, "enthalpy_of_reaction_pred": 4.549053416441893, "enthalpy_of_reaction_ref": 4.3028483076777775, "enthalpy_of_reaction_abs_error": 0.24620510876411572 }, "002485": { "activation_energy_pred": 94.3365582251572, "activation_energy_ref": 73.8516330444545, "activation_energy_abs_error": 20.484925180702703, "enthalpy_of_reaction_pred": 65.33071267872583, "enthalpy_of_reaction_ref": 31.03264035884058, "enthalpy_of_reaction_abs_error": 34.29807231988525 }, "010140": { "activation_energy_pred": 105.01106970731053, "activation_energy_ref": 69.80461011163425, "activation_energy_abs_error": 35.20645959567628, "enthalpy_of_reaction_pred": 76.23042482504388, "enthalpy_of_reaction_ref": 47.91243362450041, "enthalpy_of_reaction_abs_error": 28.317991200543474 }, "008983": { "activation_energy_pred": 100.21429556026123, "activation_energy_ref": 91.67993407938047, "activation_energy_abs_error": 8.534361480880762, "enthalpy_of_reaction_pred": 95.9354829408403, "enthalpy_of_reaction_ref": 88.35099324103794, "enthalpy_of_reaction_abs_error": 7.584489699802361 }, "006025": { "activation_energy_pred": 109.50382295771851, "activation_energy_ref": 96.73960597376572, "activation_energy_abs_error": 12.764216983952792, "enthalpy_of_reaction_pred": 84.2025283370458, "enthalpy_of_reaction_ref": 86.57364871224854, "enthalpy_of_reaction_abs_error": 2.371120375202736 }, "009851": { "activation_energy_pred": 88.2561402922729, "activation_energy_ref": 72.59890266924049, "activation_energy_abs_error": 15.657237623032415, "enthalpy_of_reaction_pred": 13.534559917228762, "enthalpy_of_reaction_ref": 13.400629237527028, "enthalpy_of_reaction_abs_error": 0.13393067970173433 }, "011092": { "activation_energy_pred": 114.28933707153192, "activation_energy_ref": 128.21165932371514, "activation_energy_abs_error": 13.922322252183221, "enthalpy_of_reaction_pred": 87.98589949525194, "enthalpy_of_reaction_ref": 92.00218503191718, "enthalpy_of_reaction_abs_error": 4.016285536665237 }, "003765": { "activation_energy_pred": 129.81692286676844, "activation_energy_ref": 118.16164403417497, "activation_energy_abs_error": 11.655278832593467, "enthalpy_of_reaction_pred": 54.825101694703335, "enthalpy_of_reaction_ref": 44.48455017074593, "enthalpy_of_reaction_abs_error": 10.340551523957402 }, "010372": { "activation_energy_pred": 84.04488787212176, "activation_energy_ref": 71.72579160385067, "activation_energy_abs_error": 12.319096268271096, "enthalpy_of_reaction_pred": 75.53230276610702, "enthalpy_of_reaction_ref": 67.13913319614949, "enthalpy_of_reaction_abs_error": 8.393169569957536 }, "006217": { "activation_energy_pred": 107.55583721256698, "activation_energy_ref": 69.23994416330243, "activation_energy_abs_error": 38.31589304926456, "enthalpy_of_reaction_pred": -7.8144630470487755, "enthalpy_of_reaction_ref": -6.270102610520553, "enthalpy_of_reaction_abs_error": 1.5443604365282226 }, "005492": { "activation_energy_pred": 90.31672636955045, "activation_energy_ref": 70.3938742421742, "activation_energy_abs_error": 19.922852127376245, "enthalpy_of_reaction_pred": 68.02186061567045, "enthalpy_of_reaction_ref": 51.463649417390116, "enthalpy_of_reaction_abs_error": 16.558211198280333 }, "004540": { "activation_energy_pred": 109.59390322337276, "activation_energy_ref": 99.44756873039296, "activation_energy_abs_error": 10.146334492979804, "enthalpy_of_reaction_pred": 12.791397725435672, "enthalpy_of_reaction_ref": 13.505325863690814, "enthalpy_of_reaction_abs_error": 0.7139281382551417 }, "001032": { "activation_energy_pred": 144.42118593887426, "activation_energy_ref": 120.91933522054751, "activation_energy_abs_error": 23.50185071832675, "enthalpy_of_reaction_pred": 88.38000065759115, "enthalpy_of_reaction_ref": 92.60040761290293, "enthalpy_of_reaction_abs_error": 4.220406955311773 }, "008510": { "activation_energy_pred": 93.81859669752885, "activation_energy_ref": 79.25604978337651, "activation_energy_abs_error": 14.562546914152335, "enthalpy_of_reaction_pred": -1.666484914952889, "enthalpy_of_reaction_ref": -1.8063781360688154, "enthalpy_of_reaction_abs_error": 0.13989322111592628 }, "002816": { "activation_energy_pred": 87.53549816689338, "activation_energy_ref": 104.9283164718945, "activation_energy_abs_error": 17.39281830500113, "enthalpy_of_reaction_pred": 7.544222250027815, "enthalpy_of_reaction_ref": 4.708244325127453, "enthalpy_of_reaction_abs_error": 2.8359779249003623 }, "007558": { "activation_energy_pred": 75.52104273290024, "activation_energy_ref": 55.69760942374705, "activation_energy_abs_error": 19.823433309153188, "enthalpy_of_reaction_pred": 36.61762799572898, "enthalpy_of_reaction_ref": 27.95581135712564, "enthalpy_of_reaction_abs_error": 8.66181663860334 }, "005801": { "activation_energy_pred": 91.29634925871505, "activation_energy_ref": 82.13604563652189, "activation_energy_abs_error": 9.160303622193169, "enthalpy_of_reaction_pred": 76.8947667843895, "enthalpy_of_reaction_ref": 67.83170063083526, "enthalpy_of_reaction_abs_error": 9.063066153554246 }, "002218": { "activation_energy_pred": 153.2377919415303, "activation_energy_ref": 127.97997310801293, "activation_energy_abs_error": 25.257818833517376, "enthalpy_of_reaction_pred": 68.7875428738771, "enthalpy_of_reaction_ref": 60.78686468640808, "enthalpy_of_reaction_abs_error": 8.00067818746902 }, "008722": { "activation_energy_pred": 71.8615319399396, "activation_energy_ref": 64.37620707493625, "activation_energy_abs_error": 7.485324865003349, "enthalpy_of_reaction_pred": 23.601029606099473, "enthalpy_of_reaction_ref": 26.2984097377921, "enthalpy_of_reaction_abs_error": 2.6973801316926256 }, "005459": { "activation_energy_pred": 142.3042996955919, "activation_energy_ref": 124.80625313299242, "activation_energy_abs_error": 17.498046562599484, "enthalpy_of_reaction_pred": 70.44276775562321, "enthalpy_of_reaction_ref": 79.74188058983418, "enthalpy_of_reaction_abs_error": 9.299112834210973 }, "000917": { "activation_energy_pred": 123.3874439044157, "activation_energy_ref": 88.5153295576456, "activation_energy_abs_error": 34.872114346770104, "enthalpy_of_reaction_pred": 93.95371709603933, "enthalpy_of_reaction_ref": 80.03695912810508, "enthalpy_of_reaction_abs_error": 13.916757967934245 }, "008346": { "activation_energy_pred": 95.39500134679838, "activation_energy_ref": 76.1787378504232, "activation_energy_abs_error": 19.216263496375177, "enthalpy_of_reaction_pred": -9.345827563491184, "enthalpy_of_reaction_ref": -12.980498419579817, "enthalpy_of_reaction_abs_error": 3.6346708560886327 }, "009294": { "activation_energy_pred": 135.32307910596137, "activation_energy_ref": 110.63549026846886, "activation_energy_abs_error": 24.687588837492513, "enthalpy_of_reaction_pred": 105.61911150059314, "enthalpy_of_reaction_ref": 60.36782473089988, "enthalpy_of_reaction_abs_error": 45.25128676969325 }, "008174": { "activation_energy_pred": 115.61802099019405, "activation_energy_ref": 92.98178269414348, "activation_energy_abs_error": 22.63623829605058, "enthalpy_of_reaction_pred": 57.65137003015843, "enthalpy_of_reaction_ref": 37.127048668888165, "enthalpy_of_reaction_abs_error": 20.524321361270268 }, "007900": { "activation_energy_pred": 118.41050922602881, "activation_energy_ref": 77.08068140628166, "activation_energy_abs_error": 41.32982781974715, "enthalpy_of_reaction_pred": 107.28559641551692, "enthalpy_of_reaction_ref": 71.7930886039394, "enthalpy_of_reaction_abs_error": 35.492507811577525 }, "011865": { "activation_energy_pred": 123.74776496712002, "activation_energy_ref": 93.53300845681224, "activation_energy_abs_error": 30.21475651030778, "enthalpy_of_reaction_pred": 73.16769579218817, "enthalpy_of_reaction_ref": 38.51144232414663, "enthalpy_of_reaction_abs_error": 34.65625346804154 }, "008948": { "activation_energy_pred": 132.95847213210072, "activation_energy_ref": 94.98633521748707, "activation_energy_abs_error": 37.97213691461366, "enthalpy_of_reaction_pred": 119.94187374247122, "enthalpy_of_reaction_ref": 76.56067373685073, "enthalpy_of_reaction_abs_error": 43.381200005620485 }, "011059": { "activation_energy_pred": 38.329153043508995, "activation_energy_ref": 45.449964738916606, "activation_energy_abs_error": 7.12081169540761, "enthalpy_of_reaction_pred": -27.677161627769237, "enthalpy_of_reaction_ref": -26.228316367371008, "enthalpy_of_reaction_abs_error": 1.4488452603982296 }, "000319": { "activation_energy_pred": 77.82934954075608, "activation_energy_ref": 83.665242117655, "activation_energy_abs_error": 5.835892576898914, "enthalpy_of_reaction_pred": 40.73880015022587, "enthalpy_of_reaction_ref": 41.85545593948336, "enthalpy_of_reaction_abs_error": 1.1166557892574929 }, "001831": { "activation_energy_pred": 93.27811510351603, "activation_energy_ref": 79.7779834048415, "activation_energy_abs_error": 13.500131698674522, "enthalpy_of_reaction_pred": 94.42663849084056, "enthalpy_of_reaction_ref": 70.29399331184686, "enthalpy_of_reaction_abs_error": 24.132645178993698 }, "009260": { "activation_energy_pred": 104.78586904311669, "activation_energy_ref": 93.01206460600952, "activation_energy_abs_error": 11.773804437107174, "enthalpy_of_reaction_pred": 13.984961245616432, "enthalpy_of_reaction_ref": 13.829814640397672, "enthalpy_of_reaction_abs_error": 0.15514660521876067 }, "002688": { "activation_energy_pred": 107.26307634913246, "activation_energy_ref": 76.38529250083957, "activation_energy_abs_error": 30.877783848292893, "enthalpy_of_reaction_pred": 69.44062480001594, "enthalpy_of_reaction_ref": 32.67723457302782, "enthalpy_of_reaction_abs_error": 36.76339022698812 }, "006228": { "activation_energy_pred": 91.27382919230149, "activation_energy_ref": 86.84622344380477, "activation_energy_abs_error": 4.427605748496717, "enthalpy_of_reaction_pred": 5.765137003036216, "enthalpy_of_reaction_ref": 5.967308843508363, "enthalpy_of_reaction_abs_error": 0.20217184047214687 }, "008180": { "activation_energy_pred": 85.64381258780486, "activation_energy_ref": 68.55345189859509, "activation_energy_abs_error": 17.090360689209774, "enthalpy_of_reaction_pred": 55.647084118973, "enthalpy_of_reaction_ref": 31.323648117802804, "enthalpy_of_reaction_abs_error": 24.323436001170194 }, "003568": { "activation_energy_pred": 122.35152084918809, "activation_energy_ref": 122.46677566040307, "activation_energy_abs_error": 0.1152548112149816, "enthalpy_of_reaction_pred": 66.29907553468365, "enthalpy_of_reaction_ref": 48.02561210768181, "enthalpy_of_reaction_abs_error": 18.273463427001843 }, "010943": { "activation_energy_pred": 99.3134929035441, "activation_energy_ref": 88.48192804533755, "activation_energy_abs_error": 10.831564858206548, "enthalpy_of_reaction_pred": 34.05034042408806, "enthalpy_of_reaction_ref": 36.56446573822177, "enthalpy_of_reaction_abs_error": 2.5141253141337074 }, "006826": { "activation_energy_pred": 81.11727923777653, "activation_energy_ref": 90.73803160016541, "activation_energy_abs_error": 9.620752362388885, "enthalpy_of_reaction_pred": -41.18920147858444, "enthalpy_of_reaction_ref": -37.934509695565794, "enthalpy_of_reaction_abs_error": 3.254691783018643 }, "011891": { "activation_energy_pred": 101.45289921324002, "activation_energy_ref": 56.09222614663304, "activation_energy_abs_error": 45.36067306660698, "enthalpy_of_reaction_pred": 15.899166891118512, "enthalpy_of_reaction_ref": 16.32768051844323, "enthalpy_of_reaction_abs_error": 0.428513627324719 }, "009052": { "activation_energy_pred": 93.09795457214932, "activation_energy_ref": 89.29064873448806, "activation_energy_abs_error": 3.8073058376612607, "enthalpy_of_reaction_pred": -11.19247300978168, "enthalpy_of_reaction_ref": -9.686335786536802, "enthalpy_of_reaction_abs_error": 1.5061372232448775 }, "009436": { "activation_energy_pred": 107.01535561852506, "activation_energy_ref": 99.64426056377124, "activation_energy_abs_error": 7.371095054753823, "enthalpy_of_reaction_pred": -24.974753657588735, "enthalpy_of_reaction_ref": -23.134254450094886, "enthalpy_of_reaction_abs_error": 1.840499207493849 }, "003930": { "activation_energy_pred": 133.85927478881786, "activation_energy_ref": 116.92045280477032, "activation_energy_abs_error": 16.938821984047536, "enthalpy_of_reaction_pred": 16.484688618016662, "enthalpy_of_reaction_ref": 16.36307544002193, "enthalpy_of_reaction_abs_error": 0.12161317799473181 }, "004329": { "activation_energy_pred": 77.0186271496932, "activation_energy_ref": 85.50128049199702, "activation_energy_abs_error": 8.48265334230382, "enthalpy_of_reaction_pred": 30.176889000169467, "enthalpy_of_reaction_ref": 26.92594817985082, "enthalpy_of_reaction_abs_error": 3.2509408203186467 }, "000789": { "activation_energy_pred": 86.43201491242507, "activation_energy_ref": 69.99685886444058, "activation_energy_abs_error": 16.435156047984492, "enthalpy_of_reaction_pred": 80.03631604972179, "enthalpy_of_reaction_ref": 49.73658947995864, "enthalpy_of_reaction_abs_error": 30.299726569763152 }, "004927": { "activation_energy_pred": 78.57251173252007, "activation_energy_ref": 82.69923518056748, "activation_energy_abs_error": 4.126723448047414, "enthalpy_of_reaction_pred": 16.484688618016662, "enthalpy_of_reaction_ref": 16.25564249616582, "enthalpy_of_reaction_abs_error": 0.2290461218508426 }, "001469": { "activation_energy_pred": 109.28988232673146, "activation_energy_ref": 96.9228137586033, "activation_energy_abs_error": 12.367068568128161, "enthalpy_of_reaction_pred": 53.068536514096195, "enthalpy_of_reaction_ref": 55.679273534798995, "enthalpy_of_reaction_abs_error": 2.6107370207028 }, "009604": { "activation_energy_pred": 88.5038610228803, "activation_energy_ref": 98.98218851964339, "activation_energy_abs_error": 10.478327496763086, "enthalpy_of_reaction_pred": 81.00467890567961, "enthalpy_of_reaction_ref": 78.03416676874622, "enthalpy_of_reaction_abs_error": 2.9705121369333938 }, "010729": { "activation_energy_pred": 128.74721971192048, "activation_energy_ref": 101.35780030817841, "activation_energy_abs_error": 27.389419403742068, "enthalpy_of_reaction_pred": 3.5581704940705094, "enthalpy_of_reaction_ref": 3.0885608557146043, "enthalpy_of_reaction_abs_error": 0.4696096383559052 }, "005034": { "activation_energy_pred": 87.0287966725009, "activation_energy_ref": 75.60419207948144, "activation_energy_abs_error": 11.424604593019467, "enthalpy_of_reaction_pred": 24.693252827390097, "enthalpy_of_reaction_ref": 21.213464523811126, "enthalpy_of_reaction_abs_error": 3.479788303578971 }, "005808": { "activation_energy_pred": 108.0400186405459, "activation_energy_ref": 81.24992592367926, "activation_energy_abs_error": 26.79009271686664, "enthalpy_of_reaction_pred": 73.2127359250444, "enthalpy_of_reaction_ref": 49.645952014805516, "enthalpy_of_reaction_abs_error": 23.566783910238883 }, "001494": { "activation_energy_pred": 144.50000617132173, "activation_energy_ref": 119.36236096677021, "activation_energy_abs_error": 25.137645204551518, "enthalpy_of_reaction_pred": 19.288436887058197, "enthalpy_of_reaction_ref": 19.005593541718554, "enthalpy_of_reaction_abs_error": 0.28284334533964284 }, "000546": { "activation_energy_pred": 77.58162881011958, "activation_energy_ref": 85.52401459467364, "activation_energy_abs_error": 7.942385784554062, "enthalpy_of_reaction_pred": 95.77784247588716, "enthalpy_of_reaction_ref": 48.805301762302406, "enthalpy_of_reaction_abs_error": 46.97254071358475 }, "002211": { "activation_energy_pred": 54.566120930889156, "activation_energy_ref": 68.32257617410505, "activation_energy_abs_error": 13.756455243215896, "enthalpy_of_reaction_pred": 36.167226667370414, "enthalpy_of_reaction_ref": 38.98925525415689, "enthalpy_of_reaction_abs_error": 2.822028586786473 }, "007763": { "activation_energy_pred": 106.94779541925527, "activation_energy_ref": 101.92024204926565, "activation_energy_abs_error": 5.027553369989619, "enthalpy_of_reaction_pred": 82.71620395343052, "enthalpy_of_reaction_ref": 86.5167833037849, "enthalpy_of_reaction_abs_error": 3.8005793503543828 }, "011606": { "activation_energy_pred": 82.26580262510106, "activation_energy_ref": 68.00807088444708, "activation_energy_abs_error": 14.25773174065398, "enthalpy_of_reaction_pred": 79.2931538578996, "enthalpy_of_reaction_ref": 63.183608859661035, "enthalpy_of_reaction_abs_error": 16.10954499823856 }, "008519": { "activation_energy_pred": 84.36016880196985, "activation_energy_ref": 60.639757771306904, "activation_energy_abs_error": 23.720411030662945, "enthalpy_of_reaction_pred": 64.06958895930438, "enthalpy_of_reaction_ref": 33.71722625489929, "enthalpy_of_reaction_abs_error": 30.352362704405095 }, "002023": { "activation_energy_pred": 106.08077286215848, "activation_energy_ref": 91.28011091056396, "activation_energy_abs_error": 14.80066195159452, "enthalpy_of_reaction_pred": 27.18172016655444, "enthalpy_of_reaction_ref": 27.044349675095873, "enthalpy_of_reaction_abs_error": 0.13737049145856872 }, "007551": { "activation_energy_pred": 115.5279407245398, "activation_energy_ref": 105.06176539280568, "activation_energy_abs_error": 10.46617533173412, "enthalpy_of_reaction_pred": -3.130289232096402, "enthalpy_of_reaction_ref": -3.078661517618457, "enthalpy_of_reaction_abs_error": 0.05162771447794512 }, "006483": { "activation_energy_pred": 97.17408659381908, "activation_energy_ref": 87.25989631097764, "activation_energy_abs_error": 9.914190282841446, "enthalpy_of_reaction_pred": 82.06312202732079, "enthalpy_of_reaction_ref": 60.33199438045267, "enthalpy_of_reaction_abs_error": 21.731127646868117 }, "011434": { "activation_energy_pred": 98.57033071175101, "activation_energy_ref": 98.80716471304186, "activation_energy_abs_error": 0.23683400129084475, "enthalpy_of_reaction_pred": 28.758124815823976, "enthalpy_of_reaction_ref": 26.12319435257814, "enthalpy_of_reaction_abs_error": 2.634930463245837 }, "005206": { "activation_energy_pred": 151.09838563181984, "activation_energy_ref": 111.59156046787393, "activation_energy_abs_error": 39.506825163945905, "enthalpy_of_reaction_pred": 67.79665995150572, "enthalpy_of_reaction_ref": 67.96715839777607, "enthalpy_of_reaction_abs_error": 0.17049844627035782 }, "000774": { "activation_energy_pred": 99.94405476324027, "activation_energy_ref": 93.34538639400853, "activation_energy_abs_error": 6.598668369231746, "enthalpy_of_reaction_pred": 65.79237404029118, "enthalpy_of_reaction_ref": 50.67998442769749, "enthalpy_of_reaction_abs_error": 15.112389612593688 }, "002447": { "activation_energy_pred": 104.43680801364826, "activation_energy_ref": 106.08637399424333, "activation_energy_abs_error": 1.6495659805950709, "enthalpy_of_reaction_pred": 44.30823067750316, "enthalpy_of_reaction_ref": 41.11609192471951, "enthalpy_of_reaction_abs_error": 3.1921387527836487 }, "003595": { "activation_energy_pred": 109.96548431925476, "activation_energy_ref": 78.40463567301049, "activation_energy_abs_error": 31.560848646244267, "enthalpy_of_reaction_pred": 18.207473698974354, "enthalpy_of_reaction_ref": 19.237856375897536, "enthalpy_of_reaction_abs_error": 1.0303826769231819 }, "007909": { "activation_energy_pred": 105.8893522976141, "activation_energy_ref": 99.93379976239521, "activation_energy_abs_error": 5.955552535218885, "enthalpy_of_reaction_pred": 11.642874338140246, "enthalpy_of_reaction_ref": 8.521780152892461, "enthalpy_of_reaction_abs_error": 3.1210941852477845 }, "009893": { "activation_energy_pred": 114.10917654019431, "activation_energy_ref": 108.03556280201883, "activation_energy_abs_error": 6.073613738175482, "enthalpy_of_reaction_pred": 58.3494920891535, "enthalpy_of_reaction_ref": 66.13972280151211, "enthalpy_of_reaction_abs_error": 7.790230712358607 }, "011050": { "activation_energy_pred": 124.71612782310694, "activation_energy_ref": 131.42245161585743, "activation_energy_abs_error": 6.7063237927504815, "enthalpy_of_reaction_pred": 78.34731106835534, "enthalpy_of_reaction_ref": 72.77894171964726, "enthalpy_of_reaction_abs_error": 5.5683693487080745 }, "010182": { "activation_energy_pred": 83.88724740719772, "activation_energy_ref": 85.00804250122746, "activation_energy_abs_error": 1.120795094029745, "enthalpy_of_reaction_pred": 33.62245916214306, "enthalpy_of_reaction_ref": 38.851724698004546, "enthalpy_of_reaction_abs_error": 5.229265535861487 }, "008941": { "activation_energy_pred": 113.79389561034623, "activation_energy_ref": 92.56827699547284, "activation_energy_abs_error": 21.225618614873383, "enthalpy_of_reaction_pred": 76.5907458877482, "enthalpy_of_reaction_ref": 71.95008205596241, "enthalpy_of_reaction_abs_error": 4.640663831785787 }, "007135": { "activation_energy_pred": 93.50331576768076, "activation_energy_ref": 76.66521925863344, "activation_energy_abs_error": 16.83809650904732, "enthalpy_of_reaction_pred": 38.64443397335708, "enthalpy_of_reaction_ref": 41.15302832328598, "enthalpy_of_reaction_abs_error": 2.5085943499288987 }, "005662": { "activation_energy_pred": 99.30223287033732, "activation_energy_ref": 87.45736286760075, "activation_energy_abs_error": 11.84487000273657, "enthalpy_of_reaction_pred": 86.4207548792183, "enthalpy_of_reaction_ref": 75.83253323056852, "enthalpy_of_reaction_abs_error": 10.588221648649778 }, "000310": { "activation_energy_pred": 80.41915717881056, "activation_energy_ref": 87.65202408042387, "activation_energy_abs_error": 7.232866901613306, "enthalpy_of_reaction_pred": 5.044494877627585, "enthalpy_of_reaction_ref": 8.322553118516225, "enthalpy_of_reaction_abs_error": 3.2780582408886403 }, "004582": { "activation_energy_pred": 64.14840919178096, "activation_energy_ref": 51.65049518828164, "activation_energy_abs_error": 12.497914003499318, "enthalpy_of_reaction_pred": 44.950052570406115, "enthalpy_of_reaction_ref": 44.341596928949, "enthalpy_of_reaction_abs_error": 0.6084556414571125 }, "005450": { "activation_energy_pred": 153.49677270534448, "activation_energy_ref": 132.55847439478384, "activation_energy_abs_error": 20.93829831056064, "enthalpy_of_reaction_pred": 62.155383313802304, "enthalpy_of_reaction_ref": 63.81595201606979, "enthalpy_of_reaction_abs_error": 1.6605687022674829 }, "000122": { "activation_energy_pred": 81.45508023403818, "activation_energy_ref": 72.61922713561216, "activation_energy_abs_error": 8.835853098426014, "enthalpy_of_reaction_pred": 7.183901187352603, "enthalpy_of_reaction_ref": 10.02591340453364, "enthalpy_of_reaction_abs_error": 2.8420122171810362 }, "002675": { "activation_energy_pred": 84.76552999747219, "activation_energy_ref": 76.23253379637026, "activation_energy_abs_error": 8.532996201101923, "enthalpy_of_reaction_pred": 22.936687646753853, "enthalpy_of_reaction_ref": 21.65371379678254, "enthalpy_of_reaction_abs_error": 1.282973849971313 }, "011262": { "activation_energy_pred": 79.60843478774768, "activation_energy_ref": 71.9206874424417, "activation_energy_abs_error": 7.687747345305979, "enthalpy_of_reaction_pred": 8.895426235103514, "enthalpy_of_reaction_ref": 13.122612618491985, "enthalpy_of_reaction_abs_error": 4.227186383388471 }, "007307": { "activation_energy_pred": 93.36819536917028, "activation_energy_ref": 61.595480895164656, "activation_energy_abs_error": 31.772714474005625, "enthalpy_of_reaction_pred": 36.88786879274994, "enthalpy_of_reaction_ref": 32.68045043348684, "enthalpy_of_reaction_abs_error": 4.207418359263102 }, "011898": { "activation_energy_pred": 110.34832544837263, "activation_energy_ref": 109.5636048540182, "activation_energy_abs_error": 0.7847205943544395, "enthalpy_of_reaction_pred": 86.9049363071972, "enthalpy_of_reaction_ref": 79.70145894106827, "enthalpy_of_reaction_abs_error": 7.203477366128936 }, "003561": { "activation_energy_pred": 91.24004909265204, "activation_energy_ref": 92.47480199532583, "activation_energy_abs_error": 1.2347529026737902, "enthalpy_of_reaction_pred": 7.713122748158639, "enthalpy_of_reaction_ref": 10.425961535482202, "enthalpy_of_reaction_abs_error": 2.7128387873235624 }, "008189": { "activation_energy_pred": 79.00039299446507, "activation_energy_ref": 78.04275185105507, "activation_energy_abs_error": 0.957641143410001, "enthalpy_of_reaction_pred": -3.693290892551886, "enthalpy_of_reaction_ref": -5.845072198746493, "enthalpy_of_reaction_abs_error": 2.151781306194607 }, "006013": { "activation_energy_pred": 89.427183746011, "activation_energy_ref": 57.61455284259864, "activation_energy_abs_error": 31.812630903412355, "enthalpy_of_reaction_pred": 71.88405200635316, "enthalpy_of_reaction_ref": 32.30548278847709, "enthalpy_of_reaction_abs_error": 39.578569217876066 }, "009867": { "activation_energy_pred": 122.08128005219623, "activation_energy_ref": 105.18734559623408, "activation_energy_abs_error": 16.893934455962153, "enthalpy_of_reaction_pred": 34.97366314721876, "enthalpy_of_reaction_ref": 30.115490491938544, "enthalpy_of_reaction_abs_error": 4.858172655280214 }, "010176": { "activation_energy_pred": 71.38861054516747, "activation_energy_ref": 68.46557597705396, "activation_energy_abs_error": 2.9230345681135077, "enthalpy_of_reaction_pred": 46.85299818270141, "enthalpy_of_reaction_ref": 52.4901777584455, "enthalpy_of_reaction_abs_error": 5.637179575744085 }, "004744": { "activation_energy_pred": 49.58918625253136, "activation_energy_ref": 44.61458525195485, "activation_energy_abs_error": 4.974601000576513, "enthalpy_of_reaction_pred": 22.812827281479258, "enthalpy_of_reaction_ref": 26.600194406782975, "enthalpy_of_reaction_abs_error": 3.7873671253037173 }, "005696": { "activation_energy_pred": 86.39823481280473, "activation_energy_ref": 94.11795343982521, "activation_energy_abs_error": 7.719718627020484, "enthalpy_of_reaction_pred": 91.29634925871505, "enthalpy_of_reaction_ref": 73.6869120018091, "enthalpy_of_reaction_abs_error": 17.60943725690595 }, "001236": { "activation_energy_pred": 141.35845690601855, "activation_energy_ref": 126.61077108007157, "activation_energy_abs_error": 14.747685825946974, "enthalpy_of_reaction_pred": 34.46696165279718, "enthalpy_of_reaction_ref": 35.36320023686858, "enthalpy_of_reaction_abs_error": 0.8962385840713978 }, "004576": { "activation_energy_pred": 69.08030373734073, "activation_energy_ref": 48.3821837483556, "activation_energy_abs_error": 20.698119988985127, "enthalpy_of_reaction_pred": -16.394608352333307, "enthalpy_of_reaction_ref": -12.899456389743136, "enthalpy_of_reaction_abs_error": 3.495151962590171 }, "001838": { "activation_energy_pred": 93.24433500389569, "activation_energy_ref": 69.04292332666228, "activation_energy_abs_error": 24.20141167723341, "enthalpy_of_reaction_pred": 28.43158385276911, "enthalpy_of_reaction_ref": 30.284046119311824, "enthalpy_of_reaction_abs_error": 1.852462266542716 }, "001004": { "activation_energy_pred": 117.53222663572524, "activation_energy_ref": 103.33281947570504, "activation_energy_abs_error": 14.1994071600202, "enthalpy_of_reaction_pred": 7.341541652276646, "enthalpy_of_reaction_ref": 7.818566957605071, "enthalpy_of_reaction_abs_error": 0.477025305328425 }, "002681": { "activation_energy_pred": 88.8078819195216, "activation_energy_ref": 69.01696332340362, "activation_energy_abs_error": 19.79091859611799, "enthalpy_of_reaction_pred": -4.357632851897506, "enthalpy_of_reaction_ref": -4.021854658261873, "enthalpy_of_reaction_abs_error": 0.3357781936356332 }, "009269": { "activation_energy_pred": 72.43579363363096, "activation_energy_ref": 54.36839505904936, "activation_energy_abs_error": 18.067398574581603, "enthalpy_of_reaction_pred": -26.69753873857553, "enthalpy_of_reaction_ref": -26.241855385829695, "enthalpy_of_reaction_abs_error": 0.4556833527458366 }, "003753": { "activation_energy_pred": 79.73229515305138, "activation_energy_ref": 64.4178777813504, "activation_energy_abs_error": 15.314417371700983, "enthalpy_of_reaction_pred": 58.16933155778679, "enthalpy_of_reaction_ref": 56.16587216188782, "enthalpy_of_reaction_abs_error": 2.0034593958989717 }, "011296": { "activation_energy_pred": 127.21585519547807, "activation_energy_ref": 131.63707854790846, "activation_energy_abs_error": 4.421223352430388, "enthalpy_of_reaction_pred": 111.2266080386762, "enthalpy_of_reaction_ref": 95.07083576574223, "enthalpy_of_reaction_abs_error": 16.155772272933973 }, "006221": { "activation_energy_pred": 73.48297672206536, "activation_energy_ref": 75.8117260839208, "activation_energy_abs_error": 2.3287493618554436, "enthalpy_of_reaction_pred": 30.71737059421139, "enthalpy_of_reaction_ref": 30.4938119238941, "enthalpy_of_reaction_abs_error": 0.2235586703172885 }, "010344": { "activation_energy_pred": 71.45617074440815, "activation_energy_ref": 51.491902089182986, "activation_energy_abs_error": 19.96426865522517, "enthalpy_of_reaction_pred": 34.770982549438486, "enthalpy_of_reaction_ref": 26.432604955742136, "enthalpy_of_reaction_abs_error": 8.33837759369635 }, "004112": { "activation_energy_pred": 66.91837736120215, "activation_energy_ref": 50.490259957150556, "activation_energy_abs_error": 16.42811740405159, "enthalpy_of_reaction_pred": -3.5919505936617497, "enthalpy_of_reaction_ref": -4.654473228525603, "enthalpy_of_reaction_abs_error": 1.0625226348638535 }, "001460": { "activation_energy_pred": 141.29089670677786, "activation_energy_ref": 118.73779403298977, "activation_energy_abs_error": 22.55310267378809, "enthalpy_of_reaction_pred": 113.73759544431232, "enthalpy_of_reaction_ref": 84.8770914444176, "enthalpy_of_reaction_abs_error": 28.860503999894718 }, "003337": { "activation_energy_pred": 46.12109602414421, "activation_energy_ref": 37.79571583736106, "activation_energy_abs_error": 8.32538018678315, "enthalpy_of_reaction_pred": -62.391844011173816, "enthalpy_of_reaction_ref": -61.40702951588901, "enthalpy_of_reaction_abs_error": 0.9848144952848088 }, "007797": { "activation_energy_pred": 106.94779541925527, "activation_energy_ref": 93.11741076712497, "activation_energy_abs_error": 13.830384652130306, "enthalpy_of_reaction_pred": 46.14361609055777, "enthalpy_of_reaction_ref": 49.215335639426485, "enthalpy_of_reaction_abs_error": 3.071719548868714 }, "010720": { "activation_energy_pred": 119.06359115213854, "activation_energy_ref": 70.84228709936724, "activation_energy_abs_error": 48.2213040527713, "enthalpy_of_reaction_pred": 44.11681011292967, "enthalpy_of_reaction_ref": 9.452033734909492, "enthalpy_of_reaction_abs_error": 34.66477637802018 }, "006645": { "activation_energy_pred": 84.58536946613458, "activation_energy_ref": 65.88477970499662, "activation_energy_abs_error": 18.700589761137962, "enthalpy_of_reaction_pred": 28.30772348746541, "enthalpy_of_reaction_ref": 7.965376997977728, "enthalpy_of_reaction_abs_error": 20.34234648948768 }, "003105": { "activation_energy_pred": 127.42979582646512, "activation_energy_ref": 113.20899337471928, "activation_energy_abs_error": 14.22080245174584, "enthalpy_of_reaction_pred": 80.53175751090748, "enthalpy_of_reaction_ref": 59.138830402633175, "enthalpy_of_reaction_abs_error": 21.392927108274307 }, "010512": { "activation_energy_pred": 76.00522416087915, "activation_energy_ref": 75.70371037212317, "activation_energy_abs_error": 0.3015137887559831, "enthalpy_of_reaction_pred": 6.9136603903607465, "enthalpy_of_reaction_ref": 8.028512292628875, "enthalpy_of_reaction_abs_error": 1.1148519022681285 }, "003939": { "activation_energy_pred": 105.66415163342026, "activation_energy_ref": 88.72228424542118, "activation_energy_abs_error": 16.941867387999082, "enthalpy_of_reaction_pred": 54.45352059879224, "enthalpy_of_reaction_ref": 54.78962822287576, "enthalpy_of_reaction_abs_error": 0.33610762408352457 }, "006477": { "activation_energy_pred": 63.821868228696985, "activation_energy_ref": 46.885446009313455, "activation_energy_abs_error": 16.93642221938353, "enthalpy_of_reaction_pred": 12.543676994828274, "enthalpy_of_reaction_ref": 11.650219673407264, "enthalpy_of_reaction_abs_error": 0.8934573214210104 }, "004320": { "activation_energy_pred": 86.94997644005343, "activation_energy_ref": 79.04013651964488, "activation_energy_abs_error": 7.909839920408558, "enthalpy_of_reaction_pred": 0.8107223910628818, "enthalpy_of_reaction_ref": 0.8248186283162795, "enthalpy_of_reaction_abs_error": 0.014096237253397703 }, "001652": { "activation_energy_pred": 57.583809830917744, "activation_energy_ref": 81.76534273402649, "activation_energy_abs_error": 24.181532903108746, "enthalpy_of_reaction_pred": 23.871270403120434, "enthalpy_of_reaction_ref": 23.394588794122683, "enthalpy_of_reaction_abs_error": 0.476681608997751 }, "000780": { "activation_energy_pred": 83.63952667659032, "activation_energy_ref": 80.26086968593881, "activation_energy_abs_error": 3.378656990651507, "enthalpy_of_reaction_pred": 2.0268059776281007, "enthalpy_of_reaction_ref": 7.91784780062153, "enthalpy_of_reaction_abs_error": 5.891041822993429 }, "003798": { "activation_energy_pred": 88.66150148780434, "activation_energy_ref": 64.55380994538427, "activation_energy_abs_error": 24.10769154242007, "enthalpy_of_reaction_pred": 62.29050371228368, "enthalpy_of_reaction_ref": 57.00785900952178, "enthalpy_of_reaction_abs_error": 5.2826447027619 }, "008370": { "activation_energy_pred": 87.87329916318413, "activation_energy_ref": 80.78299601562321, "activation_energy_abs_error": 7.090303147560917, "enthalpy_of_reaction_pred": 50.625109307758976, "enthalpy_of_reaction_ref": 33.529333672777284, "enthalpy_of_reaction_abs_error": 17.095775634981692 }, "007338": { "activation_energy_pred": 111.38424850360025, "activation_energy_ref": 85.50520154755213, "activation_energy_abs_error": 25.879046956048114, "enthalpy_of_reaction_pred": 95.53012174530886, "enthalpy_of_reaction_ref": 73.33952113817213, "enthalpy_of_reaction_abs_error": 22.19060060713673 }, "000921": { "activation_energy_pred": 171.9744872013398, "activation_energy_ref": 132.6170050878136, "activation_energy_abs_error": 39.3574821135262, "enthalpy_of_reaction_pred": 16.6423290829116, "enthalpy_of_reaction_ref": 20.547415512992302, "enthalpy_of_reaction_abs_error": 3.9050864300807007 }, "011853": { "activation_energy_pred": 74.5639399101201, "activation_energy_ref": 83.16867393418215, "activation_energy_abs_error": 8.604734024062054, "enthalpy_of_reaction_pred": 18.151173532940447, "enthalpy_of_reaction_ref": 16.916538148390828, "enthalpy_of_reaction_abs_error": 1.2346353845496196 }, "002478": { "activation_energy_pred": 92.52369287848705, "activation_energy_ref": 62.279886188945966, "activation_energy_abs_error": 30.24380668954109, "enthalpy_of_reaction_pred": 74.36125931233983, "enthalpy_of_reaction_ref": 48.740613883710466, "enthalpy_of_reaction_abs_error": 25.62064542862936 }, "009090": { "activation_energy_pred": 91.52154992287979, "activation_energy_ref": 84.83292870977311, "activation_energy_abs_error": 6.688621213106671, "enthalpy_of_reaction_pred": 40.040678091259906, "enthalpy_of_reaction_ref": 38.539655776578, "enthalpy_of_reaction_abs_error": 1.5010223146819044 }, "008142": { "activation_energy_pred": 53.991859237255994, "activation_energy_ref": 96.89143063043593, "activation_energy_abs_error": 42.89957139317994, "enthalpy_of_reaction_pred": -21.709344026981853, "enthalpy_of_reaction_ref": -20.29861529477057, "enthalpy_of_reaction_abs_error": 1.4107287322112825 }, "010981": { "activation_energy_pred": 41.932363670377526, "activation_energy_ref": 39.20447832014179, "activation_energy_abs_error": 2.727885350235738, "enthalpy_of_reaction_pred": 4.909374479117105, "enthalpy_of_reaction_ref": 14.170478100684704, "enthalpy_of_reaction_abs_error": 9.2611036215676 }, "007936": { "activation_energy_pred": 132.62067113580997, "activation_energy_ref": 115.03891089634271, "activation_energy_abs_error": 17.581760239467258, "enthalpy_of_reaction_pred": 57.94413089362206, "enthalpy_of_reaction_ref": 52.91925629641628, "enthalpy_of_reaction_abs_error": 5.0248745972057804 }, "005239": { "activation_energy_pred": 164.85814621322788, "activation_energy_ref": 122.95646916414262, "activation_energy_abs_error": 41.901677049085265, "enthalpy_of_reaction_pred": 110.28076524913195, "enthalpy_of_reaction_ref": 106.92901483224705, "enthalpy_of_reaction_abs_error": 3.3517504168848973 }, "001699": { "activation_energy_pred": 88.18858009303221, "activation_energy_ref": 94.76283599206363, "activation_energy_abs_error": 6.574255899031414, "enthalpy_of_reaction_pred": -4.413933017931413, "enthalpy_of_reaction_ref": -3.0969328357605264, "enthalpy_of_reaction_abs_error": 1.3170001821708865 }, "008526": { "activation_energy_pred": 94.76443948710221, "activation_energy_ref": 88.29720846473356, "activation_energy_abs_error": 6.467231022368651, "enthalpy_of_reaction_pred": 16.394608352333307, "enthalpy_of_reaction_ref": 16.670183710957645, "enthalpy_of_reaction_abs_error": 0.27557535862433724 }, "002820": { "activation_energy_pred": 128.12791788540198, "activation_energy_ref": 92.82187577846344, "activation_energy_abs_error": 35.30604210693855, "enthalpy_of_reaction_pred": 45.34415373270167, "enthalpy_of_reaction_ref": 44.86787128431024, "enthalpy_of_reaction_abs_error": 0.4762824483914301 }, "008714": { "activation_energy_pred": 110.03304451852455, "activation_energy_ref": 108.08060731296428, "activation_energy_abs_error": 1.9524372055602726, "enthalpy_of_reaction_pred": 78.41487126759603, "enthalpy_of_reaction_ref": 74.00389783628634, "enthalpy_of_reaction_abs_error": 4.410973431309685 }, "011639": { "activation_energy_pred": 111.27164817150333, "activation_energy_ref": 85.35710254003061, "activation_energy_abs_error": 25.91454563147272, "enthalpy_of_reaction_pred": 88.43630082361051, "enthalpy_of_reaction_ref": 65.89915594653576, "enthalpy_of_reaction_abs_error": 22.537144877074752 }, "005837": { "activation_energy_pred": 115.3477801932022, "activation_energy_ref": 100.37945164073608, "activation_energy_abs_error": 14.968328552466119, "enthalpy_of_reaction_pred": 52.246554089855636, "enthalpy_of_reaction_ref": 54.13973117986461, "enthalpy_of_reaction_abs_error": 1.893177090008976 }, "000579": { "activation_energy_pred": 95.5076016788953, "activation_energy_ref": 72.44576626681373, "activation_energy_abs_error": 23.061835412081564, "enthalpy_of_reaction_pred": 75.03686130489223, "enthalpy_of_reaction_ref": 58.24455764776212, "enthalpy_of_reaction_abs_error": 16.792303657130105 }, "009400": { "activation_energy_pred": 78.27975086911465, "activation_energy_ref": 86.75823883761768, "activation_energy_abs_error": 8.478487968503032, "enthalpy_of_reaction_pred": 65.2856725458987, "enthalpy_of_reaction_ref": 54.16845849980018, "enthalpy_of_reaction_abs_error": 11.117214046098525 }, "003906": { "activation_energy_pred": 99.27971280392376, "activation_energy_ref": 92.92837950633839, "activation_energy_abs_error": 6.35133329758537, "enthalpy_of_reaction_pred": 55.9511050156143, "enthalpy_of_reaction_ref": 56.12183329756954, "enthalpy_of_reaction_abs_error": 0.1707282819552347 }, "006448": { "activation_energy_pred": 99.53869356770883, "activation_energy_ref": 78.9641692842415, "activation_energy_abs_error": 20.574524283467326, "enthalpy_of_reaction_pred": -7.814463047077879, "enthalpy_of_reaction_ref": -7.6195106058439706, "enthalpy_of_reaction_abs_error": 0.19495244123390876 }, "003308": { "activation_energy_pred": 88.9317422848253, "activation_energy_ref": 83.05693746783072, "activation_energy_abs_error": 5.874804816994583, "enthalpy_of_reaction_pred": 2.882568501518108, "enthalpy_of_reaction_ref": 1.8631420135498047, "enthalpy_of_reaction_abs_error": 1.0194264879683033 }, "009632": { "activation_energy_pred": 135.14291857465287, "activation_energy_ref": 115.34923421195708, "activation_energy_abs_error": 19.793684362695785, "enthalpy_of_reaction_pred": 63.123746169760125, "enthalpy_of_reaction_ref": 55.521408283908386, "enthalpy_of_reaction_abs_error": 7.602337885851739 }, "004911": { "activation_energy_pred": 110.93384717527078, "activation_energy_ref": 99.36331404035445, "activation_energy_abs_error": 11.570533134916332, "enthalpy_of_reaction_pred": 19.37851715274155, "enthalpy_of_reaction_ref": 19.19716533724568, "enthalpy_of_reaction_abs_error": 0.18135181549587287 }, "009256": { "activation_energy_pred": 94.17891776023316, "activation_energy_ref": 48.021245645941235, "activation_energy_abs_error": 46.15767211429193, "enthalpy_of_reaction_pred": 62.583264575718204, "enthalpy_of_reaction_ref": 25.09091043213266, "enthalpy_of_reaction_abs_error": 37.492354143585544 }, "008384": { "activation_energy_pred": 91.80305075310753, "activation_energy_ref": 76.93598098991788, "activation_energy_abs_error": 14.867069763189647, "enthalpy_of_reaction_pred": 41.785983238660265, "enthalpy_of_reaction_ref": 37.039808728237404, "enthalpy_of_reaction_abs_error": 4.746174510422861 }, "004549": { "activation_energy_pred": 114.37941733721527, "activation_energy_ref": 85.08274059876567, "activation_energy_abs_error": 29.296676738449605, "enthalpy_of_reaction_pred": 76.70334621984512, "enthalpy_of_reaction_ref": 66.75393112306483, "enthalpy_of_reaction_abs_error": 9.949415096780285 }, "001807": { "activation_energy_pred": 143.64424364743172, "activation_energy_ref": 121.08925938329776, "activation_energy_abs_error": 22.554984264133964, "enthalpy_of_reaction_pred": 86.13925404899055, "enthalpy_of_reaction_ref": 89.87091406571562, "enthalpy_of_reaction_abs_error": 3.7316600167250726 }, "001209": { "activation_energy_pred": 93.61591609977768, "activation_energy_ref": 77.8123728002538, "activation_energy_abs_error": 15.80354329952388, "enthalpy_of_reaction_pred": 56.28890601187595, "enthalpy_of_reaction_ref": 52.75804102359689, "enthalpy_of_reaction_abs_error": 3.5308649882790633 }, "006810": { "activation_energy_pred": 124.51344722532667, "activation_energy_ref": 112.55838009243598, "activation_energy_abs_error": 11.95506713289069, "enthalpy_of_reaction_pred": 33.73505949421087, "enthalpy_of_reaction_ref": 35.61983503610827, "enthalpy_of_reaction_abs_error": 1.8847755418973975 }, "009064": { "activation_energy_pred": 92.33227231394267, "activation_energy_ref": 72.71905140182935, "activation_energy_abs_error": 19.61322091211332, "enthalpy_of_reaction_pred": 2.6123277044971474, "enthalpy_of_reaction_ref": 2.140033006115118, "enthalpy_of_reaction_abs_error": 0.4722946983820293 }, "010975": { "activation_energy_pred": 88.41378075722605, "activation_energy_ref": 79.00146888534073, "activation_energy_abs_error": 9.412311871885322, "enthalpy_of_reaction_pred": 73.86581785115413, "enthalpy_of_reaction_ref": 51.28414098903886, "enthalpy_of_reaction_abs_error": 22.581676862115273 }, "009858": { "activation_energy_pred": 82.60360362136271, "activation_energy_ref": 101.86832700009109, "activation_energy_abs_error": 19.264723378728377, "enthalpy_of_reaction_pred": 10.494350950815715, "enthalpy_of_reaction_ref": 13.013886942440877, "enthalpy_of_reaction_abs_error": 2.519535991625162 }, "010149": { "activation_energy_pred": 111.294168237946, "activation_energy_ref": 89.44335165334633, "activation_energy_abs_error": 21.85081658459967, "enthalpy_of_reaction_pred": 42.15756433457136, "enthalpy_of_reaction_ref": 43.52757108665537, "enthalpy_of_reaction_abs_error": 1.3700067520840093 }, "003102": { "activation_energy_pred": 76.23042482507299, "activation_energy_ref": 82.31614574356354, "activation_energy_abs_error": 6.085720918490551, "enthalpy_of_reaction_pred": -10.629471349297091, "enthalpy_of_reaction_ref": -7.648755181755405, "enthalpy_of_reaction_abs_error": 2.9807161675416864 }, "009438": { "activation_energy_pred": 83.66204674300388, "activation_energy_ref": 100.9445060173748, "activation_energy_abs_error": 17.28245927437092, "enthalpy_of_reaction_pred": 16.68736921576783, "enthalpy_of_reaction_ref": 20.242023417638848, "enthalpy_of_reaction_abs_error": 3.554654201871017 }, "010515": { "activation_energy_pred": 91.25130912588793, "activation_energy_ref": 76.44061913067708, "activation_energy_abs_error": 14.81068999521085, "enthalpy_of_reaction_pred": 28.600484350929037, "enthalpy_of_reaction_ref": 28.21306124117109, "enthalpy_of_reaction_abs_error": 0.3874231097579468 }, "006470": { "activation_energy_pred": 102.64646273339167, "activation_energy_ref": 77.630058337847, "activation_energy_abs_error": 25.01640439554467, "enthalpy_of_reaction_pred": 81.79288123029983, "enthalpy_of_reaction_ref": 40.920020007906714, "enthalpy_of_reaction_abs_error": 40.87286122239311 }, "004327": { "activation_energy_pred": 74.40629944519605, "activation_energy_ref": 85.77748166344827, "activation_energy_abs_error": 11.371182218252216, "enthalpy_of_reaction_pred": 10.989792412001407, "enthalpy_of_reaction_ref": 13.665943245519884, "enthalpy_of_reaction_abs_error": 2.676150833518477 }, "001655": { "activation_energy_pred": 86.2968945139146, "activation_energy_ref": 74.77809640669147, "activation_energy_abs_error": 11.51879810722312, "enthalpy_of_reaction_pred": 40.918960681563476, "enthalpy_of_reaction_ref": 47.45811847629375, "enthalpy_of_reaction_abs_error": 6.539157794730272 }, "000787": { "activation_energy_pred": 116.6989841782779, "activation_energy_ref": 107.62807598576182, "activation_energy_abs_error": 9.070908192516072, "enthalpy_of_reaction_pred": 74.3162191795418, "enthalpy_of_reaction_ref": 79.81877114265808, "enthalpy_of_reaction_abs_error": 5.502551963116275 }, "004115": { "activation_energy_pred": 126.05607177497586, "activation_energy_ref": 117.27820077468641, "activation_energy_abs_error": 8.777871000289451, "enthalpy_of_reaction_pred": 38.948454869998386, "enthalpy_of_reaction_ref": 40.276516470417846, "enthalpy_of_reaction_abs_error": 1.3280616004194599 }, "001467": { "activation_energy_pred": 89.87758507439867, "activation_energy_ref": 67.00506586467964, "activation_energy_abs_error": 22.87251920971903, "enthalpy_of_reaction_pred": 29.44498684158316, "enthalpy_of_reaction_ref": 30.10969751290395, "enthalpy_of_reaction_abs_error": 0.6647106713207904 }, "004929": { "activation_energy_pred": 83.21164541464532, "activation_energy_ref": 80.50890471920138, "activation_energy_abs_error": 2.7027406954439357, "enthalpy_of_reaction_pred": 14.277722109050956, "enthalpy_of_reaction_ref": 15.806073076324537, "enthalpy_of_reaction_abs_error": 1.5283509672735818 }, "003330": { "activation_energy_pred": 116.19228268385632, "activation_energy_ref": 86.18067882509786, "activation_energy_abs_error": 30.011603858758463, "enthalpy_of_reaction_pred": 1.9930258779786527, "enthalpy_of_reaction_ref": -1.5716705878730863, "enthalpy_of_reaction_abs_error": 3.564696465851739 }, "010727": { "activation_energy_pred": 92.21967198187485, "activation_energy_ref": 81.31099752802402, "activation_energy_abs_error": 10.908674453850836, "enthalpy_of_reaction_pred": 34.09538055691519, "enthalpy_of_reaction_ref": 31.285935552819865, "enthalpy_of_reaction_abs_error": 2.8094450040953234 }, "007790": { "activation_energy_pred": 107.51079707971076, "activation_energy_ref": 115.45683545386419, "activation_energy_abs_error": 7.9460383741534315, "enthalpy_of_reaction_pred": 81.43256016762462, "enthalpy_of_reaction_ref": 87.37221717691864, "enthalpy_of_reaction_abs_error": 5.939657009294024 }, "006642": { "activation_energy_pred": 78.95535286163795, "activation_energy_ref": 83.29618084261892, "activation_energy_abs_error": 4.3408279809809756, "enthalpy_of_reaction_pred": 59.880856605566805, "enthalpy_of_reaction_ref": 54.60413178554154, "enthalpy_of_reaction_abs_error": 5.276724820025265 }, "004571": { "activation_energy_pred": 85.76767295310856, "activation_energy_ref": 72.32173262321157, "activation_energy_abs_error": 13.445940329896985, "enthalpy_of_reaction_pred": 72.43579363363096, "enthalpy_of_reaction_ref": 58.619840679020854, "enthalpy_of_reaction_abs_error": 13.815952954610111 }, "001003": { "activation_energy_pred": 109.76280372150359, "activation_energy_ref": 106.86711447621929, "activation_energy_abs_error": 2.895689245284302, "enthalpy_of_reaction_pred": 14.705603370966855, "enthalpy_of_reaction_ref": 14.298274228262017, "enthalpy_of_reaction_abs_error": 0.4073291427048389 }, "002686": { "activation_energy_pred": 75.90388386201812, "activation_energy_ref": 92.15036636870354, "activation_energy_abs_error": 16.246482506685425, "enthalpy_of_reaction_pred": 16.27074798702961, "enthalpy_of_reaction_ref": 16.55909847386647, "enthalpy_of_reaction_abs_error": 0.2883504868368618 }, "003754": { "activation_energy_pred": 75.57734289893415, "activation_energy_ref": 75.90057037805673, "activation_energy_abs_error": 0.3232274791225791, "enthalpy_of_reaction_pred": 13.061638522456633, "enthalpy_of_reaction_ref": 14.499133728415472, "enthalpy_of_reaction_abs_error": 1.4374952059588395 }, "006226": { "activation_energy_pred": 85.745152886695, "activation_energy_ref": 94.70330278994516, "activation_energy_abs_error": 8.95814990325016, "enthalpy_of_reaction_pred": 50.140927879780065, "enthalpy_of_reaction_ref": 49.134457138512516, "enthalpy_of_reaction_abs_error": 1.0064707412675489 }, "011291": { "activation_energy_pred": 144.96166753288708, "activation_energy_ref": 110.88490877178265, "activation_energy_abs_error": 34.07675876110443, "enthalpy_of_reaction_pred": 19.299696920235874, "enthalpy_of_reaction_ref": 18.51510253630113, "enthalpy_of_reaction_abs_error": 0.7845943839347456 }, "010343": { "activation_energy_pred": 95.48508161245263, "activation_energy_ref": 71.39517701711156, "activation_energy_abs_error": 24.089904595341068, "enthalpy_of_reaction_pred": 78.25723080267198, "enthalpy_of_reaction_ref": 60.221726725430926, "enthalpy_of_reaction_abs_error": 18.035504077241058 }, "006828": { "activation_energy_pred": 117.41962630365742, "activation_energy_ref": 111.1196425499802, "activation_energy_abs_error": 6.299983753677225, "enthalpy_of_reaction_pred": 22.70022694938234, "enthalpy_of_reaction_ref": 20.648788660822902, "enthalpy_of_reaction_abs_error": 2.0514382885594387 }, "003566": { "activation_energy_pred": 124.96384855368524, "activation_energy_ref": 112.46466205787146, "activation_energy_abs_error": 12.499186495813774, "enthalpy_of_reaction_pred": 34.68090228375513, "enthalpy_of_reaction_ref": 34.26663901723805, "enthalpy_of_reaction_abs_error": 0.41426326651708223 }, "009860": { "activation_energy_pred": 80.91459863999626, "activation_energy_ref": 63.98193805501796, "activation_energy_abs_error": 16.932660584978294, "enthalpy_of_reaction_pred": -14.412842507532332, "enthalpy_of_reaction_ref": -13.089134173555067, "enthalpy_of_reaction_abs_error": 1.3237083339772653 }, "006014": { "activation_energy_pred": 99.67381396621931, "activation_energy_ref": 68.49679883933277, "activation_energy_abs_error": 31.177015126886545, "enthalpy_of_reaction_pred": -11.19247300978168, "enthalpy_of_reaction_ref": -9.96767042457941, "enthalpy_of_reaction_abs_error": 1.2248025852022693 }, "010171": { "activation_energy_pred": 101.45289921324002, "activation_energy_ref": 86.06225241770153, "activation_energy_abs_error": 15.390646795538487, "enthalpy_of_reaction_pred": 13.016598389629507, "enthalpy_of_reaction_ref": 13.190990629111184, "enthalpy_of_reaction_abs_error": 0.17439223948167637 }, "004743": { "activation_energy_pred": 98.23252971548936, "activation_energy_ref": 80.90301127688144, "activation_energy_abs_error": 17.32951843860792, "enthalpy_of_reaction_pred": 75.01434123847866, "enthalpy_of_reaction_ref": 31.004619802784873, "enthalpy_of_reaction_abs_error": 44.00972143569379 }, "005691": { "activation_energy_pred": 100.40571612483473, "activation_energy_ref": 54.785714822937734, "activation_energy_abs_error": 45.62000130189699, "enthalpy_of_reaction_pred": 16.980130079202354, "enthalpy_of_reaction_ref": 17.03003986159456, "enthalpy_of_reaction_abs_error": 0.04990978239220567 }, "001231": { "activation_energy_pred": 99.15585243862006, "activation_energy_ref": 76.4626944111078, "activation_energy_abs_error": 22.693158027512254, "enthalpy_of_reaction_pred": 62.380583977967035, "enthalpy_of_reaction_ref": 65.09484018548392, "enthalpy_of_reaction_abs_error": 2.7142562075168826 }, "004585": { "activation_energy_pred": 93.94245706283255, "activation_energy_ref": 116.54311900990433, "activation_energy_abs_error": 22.600661947071785, "enthalpy_of_reaction_pred": 34.703422350168694, "enthalpy_of_reaction_ref": 36.27986987080658, "enthalpy_of_reaction_abs_error": 1.5764475206378847 }, "000919": { "activation_energy_pred": 101.59927964495728, "activation_energy_ref": 79.81405553463264, "activation_energy_abs_error": 21.785224110324634, "enthalpy_of_reaction_pred": 86.74729584227316, "enthalpy_of_reaction_ref": 77.64445183586213, "enthalpy_of_reaction_abs_error": 9.102844006411033 }, "005457": { "activation_energy_pred": 111.36172843721579, "activation_energy_ref": 89.19541633137851, "activation_energy_abs_error": 22.166312105837278, "enthalpy_of_reaction_pred": 85.14837112661917, "enthalpy_of_reaction_ref": 83.67782029364025, "enthalpy_of_reaction_abs_error": 1.4705508329789154 }, "000125": { "activation_energy_pred": 98.09740931697888, "activation_energy_ref": 82.16524666332407, "activation_energy_abs_error": 15.932162653654814, "enthalpy_of_reaction_pred": 89.44970381242456, "enthalpy_of_reaction_ref": 68.07251001824625, "enthalpy_of_reaction_abs_error": 21.37719379417831 }, "002672": { "activation_energy_pred": 81.7140609978378, "activation_energy_ref": 84.69626750522002, "activation_energy_abs_error": 2.982206507382216, "enthalpy_of_reaction_pred": 42.82190629388788, "enthalpy_of_reaction_ref": 55.074079261059524, "enthalpy_of_reaction_abs_error": 12.252172967171646 }, "008348": { "activation_energy_pred": 102.80410319831572, "activation_energy_ref": 76.20346442106529, "activation_energy_abs_error": 26.600638777250424, "enthalpy_of_reaction_pred": -2.792488235834753, "enthalpy_of_reaction_ref": -4.7150645998481195, "enthalpy_of_reaction_abs_error": 1.9225763640133664 }, "011265": { "activation_energy_pred": 75.08190143771935, "activation_energy_ref": 70.3456485721108, "activation_energy_abs_error": 4.736252865608549, "enthalpy_of_reaction_pred": 13.624640182912117, "enthalpy_of_reaction_ref": 16.105243603728013, "enthalpy_of_reaction_abs_error": 2.4806034208158962 }, "007300": { "activation_energy_pred": 105.68667169983382, "activation_energy_ref": 95.9986017748015, "activation_energy_abs_error": 9.688069925032323, "enthalpy_of_reaction_pred": 44.814932171895634, "enthalpy_of_reaction_ref": 32.17549470771337, "enthalpy_of_reaction_abs_error": 12.639437464182265 }, "002440": { "activation_energy_pred": 111.93599013084895, "activation_energy_ref": 99.65677824788145, "activation_energy_abs_error": 12.279211882967502, "enthalpy_of_reaction_pred": 64.41864998880192, "enthalpy_of_reaction_ref": 39.97283019675524, "enthalpy_of_reaction_abs_error": 24.445819792046677 }, "003592": { "activation_energy_pred": 95.06846038374351, "activation_energy_ref": 72.81272149461438, "activation_energy_abs_error": 22.255738889129134, "enthalpy_of_reaction_pred": 63.31516673430451, "enthalpy_of_reaction_ref": 35.3278125943616, "enthalpy_of_reaction_abs_error": 27.98735413994291 }, "011057": { "activation_energy_pred": 126.8330140663893, "activation_energy_ref": 104.58109478486585, "activation_energy_abs_error": 22.251919281523442, "enthalpy_of_reaction_pred": 55.80472458389704, "enthalpy_of_reaction_ref": 53.33037419617176, "enthalpy_of_reaction_abs_error": 2.4743503877252806 }, "009894": { "activation_energy_pred": 128.52201904775575, "activation_energy_ref": 108.65104402645375, "activation_energy_abs_error": 19.870975021302, "enthalpy_of_reaction_pred": 27.677161627769237, "enthalpy_of_reaction_ref": 25.01655482922797, "enthalpy_of_reaction_abs_error": 2.6606067985412665 }, "007132": { "activation_energy_pred": 120.30219480514643, "activation_energy_ref": 97.47540397779085, "activation_energy_abs_error": 22.82679082735558, "enthalpy_of_reaction_pred": 75.78002349668532, "enthalpy_of_reaction_ref": 86.3536920286424, "enthalpy_of_reaction_abs_error": 10.573668531957082 }, "008946": { "activation_energy_pred": 75.4197024340101, "activation_energy_ref": 89.59462843154324, "activation_energy_abs_error": 14.174925997533137, "enthalpy_of_reaction_pred": 11.55279407245689, "enthalpy_of_reaction_ref": 11.699933544936357, "enthalpy_of_reaction_abs_error": 0.14713947247946635 }, "010185": { "activation_energy_pred": 82.44596315643867, "activation_energy_ref": 59.511518682324095, "activation_energy_abs_error": 22.93444447411457, "enthalpy_of_reaction_pred": 69.69960556383012, "enthalpy_of_reaction_ref": 35.9334417321661, "enthalpy_of_reaction_abs_error": 33.76616383166402 }, "005665": { "activation_energy_pred": 86.30815454712138, "activation_energy_ref": 63.69126162107568, "activation_energy_abs_error": 22.616892926045693, "enthalpy_of_reaction_pred": 74.57519994332688, "enthalpy_of_reaction_ref": 46.135896512132604, "enthalpy_of_reaction_abs_error": 28.439303431194276 }, "000317": { "activation_energy_pred": 100.05665509533719, "activation_energy_ref": 79.40524291642942, "activation_energy_abs_error": 20.651412178907776, "enthalpy_of_reaction_pred": 81.22987956987345, "enthalpy_of_reaction_ref": 76.74290743874735, "enthalpy_of_reaction_abs_error": 4.486972131126095 }, "002024": { "activation_energy_pred": 102.54512243453064, "activation_energy_ref": 79.142887803755, "activation_energy_abs_error": 23.402234630775638, "enthalpy_of_reaction_pred": 3.006428866792703, "enthalpy_of_reaction_ref": 5.612045371788554, "enthalpy_of_reaction_abs_error": 2.605616504995851 }, "007556": { "activation_energy_pred": 107.35315661478671, "activation_energy_ref": 73.4478588878701, "activation_energy_abs_error": 33.905297726916615, "enthalpy_of_reaction_pred": 37.664811084163375, "enthalpy_of_reaction_ref": 31.08176543825539, "enthalpy_of_reaction_abs_error": 6.583045645907987 }, "011433": { "activation_energy_pred": 61.00685992647777, "activation_energy_ref": 127.43027853113017, "activation_energy_abs_error": 66.4234186046524, "enthalpy_of_reaction_pred": 46.098575957730645, "enthalpy_of_reaction_ref": 42.093969269801164, "enthalpy_of_reaction_abs_error": 4.004606687929481 }, "002818": { "activation_energy_pred": 74.59772000974044, "activation_energy_ref": 59.39748804134433, "activation_energy_abs_error": 15.20023196839611, "enthalpy_of_reaction_pred": 19.31095695347176, "enthalpy_of_reaction_ref": 16.954374709224794, "enthalpy_of_reaction_abs_error": 2.3565822442469653 }, "006484": { "activation_energy_pred": 94.4041184243979, "activation_energy_ref": 84.09260015020845, "activation_energy_abs_error": 10.311518274189439, "enthalpy_of_reaction_pred": 34.140420689742314, "enthalpy_of_reaction_ref": 32.70970674385899, "enthalpy_of_reaction_abs_error": 1.4307139458833262 }, "005201": { "activation_energy_pred": 91.38642952439841, "activation_energy_ref": 59.1206060849363, "activation_energy_abs_error": 32.26582343946211, "enthalpy_of_reaction_pred": 76.86098668476916, "enthalpy_of_reaction_ref": 44.84687670058338, "enthalpy_of_reaction_abs_error": 32.01410998418578 }, "000773": { "activation_energy_pred": 104.75208894349635, "activation_energy_ref": 109.95709808400716, "activation_energy_abs_error": 5.2050091405108105, "enthalpy_of_reaction_pred": -3.321709796669893, "enthalpy_of_reaction_ref": -1.276160511362832, "enthalpy_of_reaction_abs_error": 2.045549285307061 }, "005033": { "activation_energy_pred": 100.16925542743411, "activation_energy_ref": 77.29975273678428, "activation_energy_abs_error": 22.869502690649824, "enthalpy_of_reaction_pred": 87.0963568717707, "enthalpy_of_reaction_ref": 37.78603757091332, "enthalpy_of_reaction_abs_error": 49.31031930085737 }, "001493": { "activation_energy_pred": 157.4715644281241, "activation_energy_ref": 119.79793334903661, "activation_energy_abs_error": 37.6736310790875, "enthalpy_of_reaction_pred": 108.70436059986241, "enthalpy_of_reaction_ref": 89.97389388873125, "enthalpy_of_reaction_abs_error": 18.730466711131157 }, "000541": { "activation_energy_pred": 79.18055352580268, "activation_energy_ref": 56.52067315913155, "activation_energy_abs_error": 22.659880366671132, "enthalpy_of_reaction_pred": 60.33125793389627, "enthalpy_of_reaction_ref": 22.48023435624782, "enthalpy_of_reaction_abs_error": 37.85102357764845 }, "002216": { "activation_energy_pred": 73.44919662241591, "activation_energy_ref": 50.92064904861036, "activation_energy_abs_error": 22.528547573805554, "enthalpy_of_reaction_pred": 29.354906575899804, "enthalpy_of_reaction_ref": 17.086519791017054, "enthalpy_of_reaction_abs_error": 12.26838678488275 }, "007764": { "activation_energy_pred": 95.91296287439764, "activation_energy_ref": 87.79218672498246, "activation_energy_abs_error": 8.120776149415178, "enthalpy_of_reaction_pred": 18.061093267257093, "enthalpy_of_reaction_ref": 19.602680707146646, "enthalpy_of_reaction_abs_error": 1.541587439889554 }, "011601": { "activation_energy_pred": 85.26097145868698, "activation_energy_ref": 70.898786607082, "activation_energy_abs_error": 14.36218485160498, "enthalpy_of_reaction_pred": -41.23424161141156, "enthalpy_of_reaction_ref": -37.052552880428266, "enthalpy_of_reaction_abs_error": 4.181688730983296 }, "009063": { "activation_energy_pred": 73.28029612428509, "activation_energy_ref": 67.61883229401428, "activation_energy_abs_error": 5.6614638302708045, "enthalpy_of_reaction_pred": 1.0584431216411758, "enthalpy_of_reaction_ref": 2.1177871685649734, "enthalpy_of_reaction_abs_error": 1.0593440469237976 }, "006817": { "activation_energy_pred": 97.91724878561217, "activation_energy_ref": 89.42399355155067, "activation_energy_abs_error": 8.493255234061508, "enthalpy_of_reaction_pred": 19.119536388927372, "enthalpy_of_reaction_ref": 15.463055075117154, "enthalpy_of_reaction_abs_error": 3.656481313810218 }, "010972": { "activation_energy_pred": 57.29104896748322, "activation_energy_ref": 47.01771734599606, "activation_energy_abs_error": 10.27333162148716, "enthalpy_of_reaction_pred": -5.720096870179987, "enthalpy_of_reaction_ref": -3.4066357955452986, "enthalpy_of_reaction_abs_error": 2.313461074634688 }, "003559": { "activation_energy_pred": 79.55213462171378, "activation_energy_ref": 69.49484797767946, "activation_energy_abs_error": 10.05728664403432, "enthalpy_of_reaction_pred": 68.10068084811792, "enthalpy_of_reaction_ref": 55.542225282406434, "enthalpy_of_reaction_abs_error": 12.558455565711483 }, "009251": { "activation_energy_pred": 113.34349428198766, "activation_energy_ref": 109.3707454718242, "activation_energy_abs_error": 3.9727488101634663, "enthalpy_of_reaction_pred": 37.38331025393563, "enthalpy_of_reaction_ref": 36.97102202073438, "enthalpy_of_reaction_abs_error": 0.4122882332012523 }, "008383": { "activation_energy_pred": 81.91674159560353, "activation_energy_ref": 65.43179211564711, "activation_energy_abs_error": 16.484949479956413, "enthalpy_of_reaction_pred": 67.44759892200818, "enthalpy_of_reaction_ref": 51.986280013632495, "enthalpy_of_reaction_abs_error": 15.461318908375688 }, "006219": { "activation_energy_pred": 89.40466367962654, "activation_energy_ref": 56.97615760852932, "activation_energy_abs_error": 32.42850607109722, "enthalpy_of_reaction_pred": 67.62775945337489, "enthalpy_of_reaction_ref": 30.30479647635366, "enthalpy_of_reaction_abs_error": 37.322962977021234 }, "001800": { "activation_energy_pred": 68.39344171158154, "activation_energy_ref": 57.414637179346755, "activation_energy_abs_error": 10.97880453223479, "enthalpy_of_reaction_pred": 32.924337103177095, "enthalpy_of_reaction_ref": 35.604950323700905, "enthalpy_of_reaction_abs_error": 2.68061322052381 }, "009635": { "activation_energy_pred": 97.26416685950244, "activation_energy_ref": 103.12747591844527, "activation_energy_abs_error": 5.863309058942832, "enthalpy_of_reaction_pred": 16.011767223244533, "enthalpy_of_reaction_ref": 14.405221919005271, "enthalpy_of_reaction_abs_error": 1.606545304239262 }, "010718": { "activation_energy_pred": 109.6952435222338, "activation_energy_ref": 88.18945586757036, "activation_energy_abs_error": 21.505787654663436, "enthalpy_of_reaction_pred": 58.687293085386045, "enthalpy_of_reaction_ref": 53.59007073950488, "enthalpy_of_reaction_abs_error": 5.097222345881164 }, "001458": { "activation_energy_pred": 86.28563448070781, "activation_energy_ref": 66.02562608380686, "activation_energy_abs_error": 20.260008396900957, "enthalpy_of_reaction_pred": -6.643419593310682, "enthalpy_of_reaction_ref": -3.2071999887702987, "enthalpy_of_reaction_abs_error": 3.4362196045403834 }, "004916": { "activation_energy_pred": 95.73280234308913, "activation_energy_ref": 99.56258249032544, "activation_energy_abs_error": 3.829780147236306, "enthalpy_of_reaction_pred": 25.695395782968262, "enthalpy_of_reaction_ref": 26.174212063255254, "enthalpy_of_reaction_abs_error": 0.47881628028699197 }, "004318": { "activation_energy_pred": 129.17510097383638, "activation_energy_ref": 102.27418950811261, "activation_energy_abs_error": 26.900911465723766, "enthalpy_of_reaction_pred": 64.22722942422843, "enthalpy_of_reaction_ref": 63.05977601907216, "enthalpy_of_reaction_abs_error": 1.167453405156266 }, "009407": { "activation_energy_pred": 129.85070296641788, "activation_energy_ref": 128.5629343453911, "activation_energy_abs_error": 1.2877686210267711, "enthalpy_of_reaction_pred": 93.00787430649507, "enthalpy_of_reaction_ref": 95.82404816101189, "enthalpy_of_reaction_abs_error": 2.816173854516819 }, "003901": { "activation_energy_pred": 125.24534938391298, "activation_energy_ref": 107.95073789419257, "activation_energy_abs_error": 17.29461148972041, "enthalpy_of_reaction_pred": 33.4760787304258, "enthalpy_of_reaction_ref": 35.539344587072264, "enthalpy_of_reaction_abs_error": 2.063265856646467 }, "008713": { "activation_energy_pred": 30.221929132996593, "activation_energy_ref": 22.583016011776635, "activation_energy_abs_error": 7.638913121219957, "enthalpy_of_reaction_pred": 21.889504558348563, "enthalpy_of_reaction_ref": 17.044367722177412, "enthalpy_of_reaction_abs_error": 4.84513683617115 }, "002229": { "activation_energy_pred": 107.34189658157993, "activation_energy_ref": 98.18624706048286, "activation_energy_abs_error": 9.155649521097075, "enthalpy_of_reaction_pred": 108.88452113122912, "enthalpy_of_reaction_ref": 89.89231916610152, "enthalpy_of_reaction_abs_error": 18.992201965127606 }, "006689": { "activation_energy_pred": 94.98964015126694, "activation_energy_ref": 89.59171358740423, "activation_energy_abs_error": 5.397926563862711, "enthalpy_of_reaction_pred": 56.705527240614174, "enthalpy_of_reaction_ref": 49.21629277963075, "enthalpy_of_reaction_abs_error": 7.489234460983425 }, "005830": { "activation_energy_pred": 95.55264181175153, "activation_energy_ref": 80.18668696196983, "activation_energy_abs_error": 15.365954849781701, "enthalpy_of_reaction_pred": 13.512039850844303, "enthalpy_of_reaction_ref": 8.465814592986135, "enthalpy_of_reaction_abs_error": 5.046225257858168 }, "008521": { "activation_energy_pred": 93.75103649828816, "activation_energy_ref": 72.01686041944777, "activation_energy_abs_error": 21.73417607884039, "enthalpy_of_reaction_pred": -18.128653466526885, "enthalpy_of_reaction_ref": -19.133922864013584, "enthalpy_of_reaction_abs_error": 1.0052693974866997 }, "007569": { "activation_energy_pred": 98.86309157515643, "activation_energy_ref": 78.61625739952433, "activation_energy_abs_error": 20.246834175632102, "enthalpy_of_reaction_pred": 19.209616654581623, "enthalpy_of_reaction_ref": 21.22689881088445, "enthalpy_of_reaction_abs_error": 2.0172821563028265 }, "002827": { "activation_energy_pred": 107.25181631589658, "activation_energy_ref": 82.55428087391192, "activation_energy_abs_error": 24.697535441984655, "enthalpy_of_reaction_pred": 79.540874588507, "enthalpy_of_reaction_ref": 49.63947931752773, "enthalpy_of_reaction_abs_error": 29.901395270979265 }, "004788": { "activation_energy_pred": 134.2083358182863, "activation_energy_ref": 101.19274643444805, "activation_energy_abs_error": 33.01558938383823, "enthalpy_of_reaction_pred": 77.70548917545239, "enthalpy_of_reaction_ref": 78.95744470474892, "enthalpy_of_reaction_abs_error": 1.2519555292965379 }, "000328": { "activation_energy_pred": 87.4566779344459, "activation_energy_ref": 66.85564557323232, "activation_energy_abs_error": 20.601032361213583, "enthalpy_of_reaction_pred": 65.93875447200844, "enthalpy_of_reaction_ref": 63.000185650831554, "enthalpy_of_reaction_abs_error": 2.9385688211768866 }, "009097": { "activation_energy_pred": 161.62651668224134, "activation_energy_ref": 121.74758532151463, "activation_energy_abs_error": 39.87893136072671, "enthalpy_of_reaction_pred": 151.650127259054, "enthalpy_of_reaction_ref": 114.92381028903765, "enthalpy_of_reaction_abs_error": 36.72631697001634 }, "011854": { "activation_energy_pred": 71.59129114294774, "activation_energy_ref": 73.83867484881193, "activation_energy_abs_error": 2.247383705864195, "enthalpy_of_reaction_pred": 70.15000689218869, "enthalpy_of_reaction_ref": 63.022537160955835, "enthalpy_of_reaction_abs_error": 7.12746973123285 }, "007931": { "activation_energy_pred": 51.54843203088967, "activation_energy_ref": 29.5142821581685, "activation_energy_abs_error": 22.034149872721173, "enthalpy_of_reaction_pred": -3.287929697020445, "enthalpy_of_reaction_ref": -1.3178779044537805, "enthalpy_of_reaction_abs_error": 1.9700517925666645 }, "010986": { "activation_energy_pred": 90.3505064691708, "activation_energy_ref": 80.04309328395175, "activation_energy_abs_error": 10.307413185219048, "enthalpy_of_reaction_pred": 16.845009680691874, "enthalpy_of_reaction_ref": -18.234759551472962, "enthalpy_of_reaction_abs_error": 35.079769232164836 }, "008145": { "activation_energy_pred": 52.80955575031112, "activation_energy_ref": 54.16803944896674, "activation_energy_abs_error": 1.3584836986556184, "enthalpy_of_reaction_pred": -27.373140731127933, "enthalpy_of_reaction_ref": -36.41132117813686, "enthalpy_of_reaction_abs_error": 9.038180447008926 }, "011068": { "activation_energy_pred": 117.91506776484312, "activation_energy_ref": 76.57324124508887, "activation_energy_abs_error": 41.34182651975425, "enthalpy_of_reaction_pred": 46.68409768459969, "enthalpy_of_reaction_ref": 59.053712322434876, "enthalpy_of_reaction_abs_error": 12.369614637835184 }, "008979": { "activation_energy_pred": 182.8404192480375, "activation_energy_ref": 179.00661383671104, "activation_energy_abs_error": 3.833805411326466, "enthalpy_of_reaction_pred": 76.27546495790011, "enthalpy_of_reaction_ref": 84.69477309141075, "enthalpy_of_reaction_abs_error": 8.41930813351064 }, "008377": { "activation_energy_pred": 130.1434638298524, "activation_energy_ref": 99.32143870319123, "activation_energy_abs_error": 30.822025126661174, "enthalpy_of_reaction_pred": 4.8418142798764165, "enthalpy_of_reaction_ref": 2.5485622411069926, "enthalpy_of_reaction_abs_error": 2.293252038769424 }, "010388": { "activation_energy_pred": 76.54570575489197, "activation_energy_ref": 76.80492231523385, "activation_energy_abs_error": 0.25921656034188345, "enthalpy_of_reaction_pred": 4.751734014193062, "enthalpy_of_reaction_ref": 6.755006836523535, "enthalpy_of_reaction_abs_error": 2.003272822330473 }, "000926": { "activation_energy_pred": 89.47222387886723, "activation_energy_ref": 78.39343431554153, "activation_energy_abs_error": 11.0787895633257, "enthalpy_of_reaction_pred": 30.784930793452077, "enthalpy_of_reaction_ref": 31.66702787828399, "enthalpy_of_reaction_abs_error": 0.8820970848319121 }, "005468": { "activation_energy_pred": 103.58104548975825, "activation_energy_ref": 81.20671719167149, "activation_energy_abs_error": 22.374328298086766, "enthalpy_of_reaction_pred": 21.1913824993826, "enthalpy_of_reaction_ref": 16.568483818991808, "enthalpy_of_reaction_abs_error": 4.62289868039079 }, "001388": { "activation_energy_pred": 82.45722318964545, "activation_energy_ref": 74.02485978949699, "activation_energy_abs_error": 8.43236340014846, "enthalpy_of_reaction_pred": 24.434272063575918, "enthalpy_of_reaction_ref": 23.871123487275327, "enthalpy_of_reaction_abs_error": 0.5631485763005912 }, "005728": { "activation_energy_pred": 87.54675820012926, "activation_energy_ref": 58.37644450936932, "activation_energy_abs_error": 29.17031369075994, "enthalpy_of_reaction_pred": 25.21121435498935, "enthalpy_of_reaction_ref": 25.178739729657536, "enthalpy_of_reaction_abs_error": 0.03247462533181533 }, "006991": { "activation_energy_pred": 139.4892913933145, "activation_energy_ref": 123.51986773157842, "activation_energy_abs_error": 15.969423661736073, "enthalpy_of_reaction_pred": 57.336089100310346, "enthalpy_of_reaction_ref": 57.08156652061734, "enthalpy_of_reaction_abs_error": 0.2545225796930026 }, "011926": { "activation_energy_pred": 98.70545111023239, "activation_energy_ref": 70.11374373207218, "activation_energy_abs_error": 28.59170737816021, "enthalpy_of_reaction_pred": 64.92535148319439, "enthalpy_of_reaction_ref": 56.047071884328034, "enthalpy_of_reaction_abs_error": 8.878279598866357 }, "008037": { "activation_energy_pred": 104.80838910953025, "activation_energy_ref": 95.61923309220583, "activation_energy_abs_error": 9.189156017324422, "enthalpy_of_reaction_pred": 77.53658867729246, "enthalpy_of_reaction_ref": 51.90688218403375, "enthalpy_of_reaction_abs_error": 25.62970649325871 }, "007843": { "activation_energy_pred": 85.3735717907548, "activation_energy_ref": 62.60228316296707, "activation_energy_abs_error": 22.771288627787726, "enthalpy_of_reaction_pred": 28.64552448372706, "enthalpy_of_reaction_ref": 29.91988268107525, "enthalpy_of_reaction_abs_error": 1.2743581973481923 }, "011328": { "activation_energy_pred": 67.08727785933297, "activation_energy_ref": 55.61035743486718, "activation_energy_abs_error": 11.476920424465789, "enthalpy_of_reaction_pred": 51.5934721637168, "enthalpy_of_reaction_ref": 46.49069066953962, "enthalpy_of_reaction_abs_error": 5.102781494177179 }, "008205": { "activation_energy_pred": 90.48562686768128, "activation_energy_ref": 58.96521730007953, "activation_energy_abs_error": 31.520409567601746, "enthalpy_of_reaction_pred": 64.24974949067109, "enthalpy_of_reaction_ref": 46.10355028245249, "enthalpy_of_reaction_abs_error": 18.146199208218604 }, "000068": { "activation_energy_pred": 126.22497227310669, "activation_energy_ref": 105.65838010632433, "activation_energy_abs_error": 20.566592166782357, "enthalpy_of_reaction_pred": 20.47074037400307, "enthalpy_of_reaction_ref": 19.713198236364406, "enthalpy_of_reaction_abs_error": 0.7575421376386657 }, "000854": { "activation_energy_pred": 109.8754040536005, "activation_energy_ref": 96.1049174380314, "activation_energy_abs_error": 13.770486615569098, "enthalpy_of_reaction_pred": 92.03951145053725, "enthalpy_of_reaction_ref": 87.78312548849499, "enthalpy_of_reaction_abs_error": 4.256385962042259 }, "001986": { "activation_energy_pred": 88.45882089005318, "activation_energy_ref": 83.22271090661525, "activation_energy_abs_error": 5.236109983437927, "enthalpy_of_reaction_pred": 35.19886381138349, "enthalpy_of_reaction_ref": 28.498938733828254, "enthalpy_of_reaction_abs_error": 6.6999250775552355 }, "007629": { "activation_energy_pred": 82.32210279113497, "activation_energy_ref": 57.809249321435345, "activation_energy_abs_error": 24.51285346969962, "enthalpy_of_reaction_pred": 44.19563034537714, "enthalpy_of_reaction_ref": 23.92447365054977, "enthalpy_of_reaction_abs_error": 20.27115669482737 }, "008661": { "activation_energy_pred": 131.9901092761138, "activation_energy_ref": 116.19646459136857, "activation_energy_abs_error": 15.793644684745232, "enthalpy_of_reaction_pred": 21.07878216728568, "enthalpy_of_reaction_ref": 21.729727028636262, "enthalpy_of_reaction_abs_error": 0.650944861350581 }, "003289": { "activation_energy_pred": 130.86410595520283, "activation_energy_ref": 114.22424869672977, "activation_energy_abs_error": 16.639857258473057, "enthalpy_of_reaction_pred": 38.633173940121196, "enthalpy_of_reaction_ref": 35.048903719638474, "enthalpy_of_reaction_abs_error": 3.584270220482722 }, "005942": { "activation_energy_pred": 100.75477715427405, "activation_energy_ref": 63.72786556513165, "activation_energy_abs_error": 37.0269115891424, "enthalpy_of_reaction_pred": 22.677706882939674, "enthalpy_of_reaction_ref": 22.370932501013158, "enthalpy_of_reaction_abs_error": 0.30677438192651607 }, "004890": { "activation_energy_pred": 105.52903123490978, "activation_energy_ref": 82.436965785746, "activation_energy_abs_error": 23.092065449163783, "enthalpy_of_reaction_pred": 17.396751307940576, "enthalpy_of_reaction_ref": 15.862824089825153, "enthalpy_of_reaction_abs_error": 1.5339272181154229 }, "003887": { "activation_energy_pred": 97.21912672667531, "activation_energy_ref": 72.8476719513128, "activation_energy_abs_error": 24.37145477536251, "enthalpy_of_reaction_pred": 17.858412669505924, "enthalpy_of_reaction_ref": 19.338335636479314, "enthalpy_of_reaction_abs_error": 1.4799229669733904 }, "002955": { "activation_energy_pred": 70.82560888471198, "activation_energy_ref": 77.16610100481194, "activation_energy_abs_error": 6.3404921200999524, "enthalpy_of_reaction_pred": -2.094366176868789, "enthalpy_of_reaction_ref": 0.6368528157763649, "enthalpy_of_reaction_abs_error": 2.7312189926451538 }, "008453": { "activation_energy_pred": 83.86472734075505, "activation_energy_ref": 79.74626662986702, "activation_energy_abs_error": 4.11846071088803, "enthalpy_of_reaction_pred": 45.985975625604624, "enthalpy_of_reaction_ref": 44.571296700742096, "enthalpy_of_reaction_abs_error": 1.4146789248625282 }, "009581": { "activation_energy_pred": 63.92320852758712, "activation_energy_ref": 67.90005021530669, "activation_energy_abs_error": 3.9768416877195705, "enthalpy_of_reaction_pred": 0.19142056454438716, "enthalpy_of_reaction_ref": 2.348402100178646, "enthalpy_of_reaction_abs_error": 2.1569815356342588 }, "002169": { "activation_energy_pred": 109.61642328978633, "activation_energy_ref": 93.25823468109593, "activation_energy_abs_error": 16.358188608690398, "enthalpy_of_reaction_pred": 15.5388458284433, "enthalpy_of_reaction_ref": 15.012855133711128, "enthalpy_of_reaction_abs_error": 0.5259906947321724 }, "008695": { "activation_energy_pred": 93.95371709606843, "activation_energy_ref": 96.6390094316157, "activation_energy_abs_error": 2.685292335547274, "enthalpy_of_reaction_pred": 83.54944641090697, "enthalpy_of_reaction_ref": 81.64382157547516, "enthalpy_of_reaction_abs_error": 1.9056248354318086 }, "009747": { "activation_energy_pred": 99.4373532688478, "activation_energy_ref": 62.077584671991644, "activation_energy_abs_error": 37.359768596856156, "enthalpy_of_reaction_pred": 21.765644193044864, "enthalpy_of_reaction_ref": 21.037117990024853, "enthalpy_of_reaction_abs_error": 0.7285262030200101 }, "004864": { "activation_energy_pred": 107.69095761104836, "activation_energy_ref": 97.28616099533974, "activation_energy_abs_error": 10.40479661570862, "enthalpy_of_reaction_pred": 23.330788809078513, "enthalpy_of_reaction_ref": 24.1178672942915, "enthalpy_of_reaction_abs_error": 0.7870784852129873 }, "004058": { "activation_energy_pred": 73.0888755597407, "activation_energy_ref": 62.98825242908788, "activation_energy_abs_error": 10.10062313065282, "enthalpy_of_reaction_pred": 58.30445195629727, "enthalpy_of_reaction_ref": 44.632836489909096, "enthalpy_of_reaction_abs_error": 13.671615466388175 }, "001718": { "activation_energy_pred": 98.0298491177382, "activation_energy_ref": 90.87326641293475, "activation_energy_abs_error": 7.156582704803441, "enthalpy_of_reaction_pred": 108.54672013493837, "enthalpy_of_reaction_ref": 72.73191176878754, "enthalpy_of_reaction_abs_error": 35.81480836615083 }, "010458": { "activation_energy_pred": 111.9022100312286, "activation_energy_ref": 100.88746321195504, "activation_energy_abs_error": 11.014746819273569, "enthalpy_of_reaction_pred": 76.0953044265625, "enthalpy_of_reaction_ref": 38.24035610770807, "enthalpy_of_reaction_abs_error": 37.85494831885444 }, "003873": { "activation_energy_pred": 107.93867834162666, "activation_energy_ref": 101.6311623758229, "activation_energy_abs_error": 6.307515965803759, "enthalpy_of_reaction_pred": 79.79985535229207, "enthalpy_of_reaction_ref": 51.98056333974819, "enthalpy_of_reaction_abs_error": 27.819292012543883 }, "009575": { "activation_energy_pred": 127.0131745977269, "activation_energy_ref": 112.6172914954368, "activation_energy_abs_error": 14.3958831022901, "enthalpy_of_reaction_pred": 4.875594379496761, "enthalpy_of_reaction_ref": 4.481102595629636, "enthalpy_of_reaction_abs_error": 0.39449178386712447 }, "006159": { "activation_energy_pred": 97.81590848675114, "activation_energy_ref": 87.15092747504241, "activation_energy_abs_error": 10.664981011708733, "enthalpy_of_reaction_pred": 82.87384441838367, "enthalpy_of_reaction_ref": 79.89988081803313, "enthalpy_of_reaction_abs_error": 2.973963600350544 }, "006965": { "activation_energy_pred": 87.28777743631508, "activation_energy_ref": 98.9747064106923, "activation_energy_abs_error": 11.686928974377224, "enthalpy_of_reaction_pred": 36.36990726512158, "enthalpy_of_reaction_ref": 34.80929256154923, "enthalpy_of_reaction_abs_error": 1.5606147035723552 }, "009111": { "activation_energy_pred": 108.25395927150385, "activation_energy_ref": 90.65022269662586, "activation_energy_abs_error": 17.603736574877985, "enthalpy_of_reaction_pred": 116.15850258423598, "enthalpy_of_reaction_ref": 78.37670874138712, "enthalpy_of_reaction_abs_error": 37.781793842848856 }, "010800": { "activation_energy_pred": 132.71075140149333, "activation_energy_ref": 108.88530849025119, "activation_energy_abs_error": 23.825442911242135, "enthalpy_of_reaction_pred": 76.68082615340245, "enthalpy_of_reaction_ref": 75.59371285990346, "enthalpy_of_reaction_abs_error": 1.0871132934989873 }, "009323": { "activation_energy_pred": 103.93010651922668, "activation_energy_ref": 81.57130689712358, "activation_energy_abs_error": 22.358799622103106, "enthalpy_of_reaction_pred": 74.18109878100222, "enthalpy_of_reaction_ref": 49.703060332190944, "enthalpy_of_reaction_abs_error": 24.478038448811276 }, "003619": { "activation_energy_pred": 91.62289022176992, "activation_energy_ref": 84.05201685498469, "activation_energy_abs_error": 7.570873366785236, "enthalpy_of_reaction_pred": 62.92106557197985, "enthalpy_of_reaction_ref": 58.923228822881356, "enthalpy_of_reaction_abs_error": 3.9978367490984965 }, "001972": { "activation_energy_pred": 79.76607525267173, "activation_energy_ref": 78.67097747867228, "activation_energy_abs_error": 1.0950977739994414, "enthalpy_of_reaction_pred": 29.884128136734944, "enthalpy_of_reaction_ref": 31.214991154061863, "enthalpy_of_reaction_abs_error": 1.3308630173269194 }, "010493": { "activation_energy_pred": 95.59768194457865, "activation_energy_ref": 84.58633763855323, "activation_energy_abs_error": 11.011344306025421, "enthalpy_of_reaction_pred": 62.35806391155347, "enthalpy_of_reaction_ref": 60.11156788057997, "enthalpy_of_reaction_abs_error": 2.2464960309735034 }, "007424": { "activation_energy_pred": 154.85923672362696, "activation_energy_ref": 137.29212074182578, "activation_energy_abs_error": 17.56711598180118, "enthalpy_of_reaction_pred": 17.70077220458188, "enthalpy_of_reaction_ref": 18.244752388476627, "enthalpy_of_reaction_abs_error": 0.543980183894746 }, "011541": { "activation_energy_pred": 92.64755324379075, "activation_energy_ref": 84.83279712108197, "activation_energy_abs_error": 7.814756122708786, "enthalpy_of_reaction_pred": 84.04488787209266, "enthalpy_of_reaction_ref": 70.35468922631117, "enthalpy_of_reaction_abs_error": 13.690198645781493 }, "003084": { "activation_energy_pred": 105.25879043788882, "activation_energy_ref": 68.93612529689563, "activation_energy_abs_error": 36.322665140993195, "enthalpy_of_reaction_pred": 88.95426235123887, "enthalpy_of_reaction_ref": 63.23390229893266, "enthalpy_of_reaction_abs_error": 25.720360052306205 }, "002156": { "activation_energy_pred": 96.25076387068839, "activation_energy_ref": 74.88844237485318, "activation_energy_abs_error": 21.362321495835204, "enthalpy_of_reaction_pred": 55.89480484955129, "enthalpy_of_reaction_ref": 16.331517801474547, "enthalpy_of_reaction_abs_error": 39.563287048076745 }, "000601": { "activation_energy_pred": 151.7627275911509, "activation_energy_ref": 95.77863956909277, "activation_energy_abs_error": 55.98408802205813, "enthalpy_of_reaction_pred": 66.4567159996077, "enthalpy_of_reaction_ref": 67.67940584410098, "enthalpy_of_reaction_abs_error": 1.2226898444932885 }, "005373": { "activation_energy_pred": 97.51188759010984, "activation_energy_ref": 79.38906678947387, "activation_energy_abs_error": 18.122820800635964, "enthalpy_of_reaction_pred": -4.5265333500283305, "enthalpy_of_reaction_ref": -7.38541833058116, "enthalpy_of_reaction_abs_error": 2.85888498055283 }, "000433": { "activation_energy_pred": 109.2673622603179, "activation_energy_ref": 99.6225664325757, "activation_energy_abs_error": 9.6447958277422, "enthalpy_of_reaction_pred": 84.78805006388575, "enthalpy_of_reaction_ref": 76.61786645423854, "enthalpy_of_reaction_abs_error": 8.17018360964721 }, "005141": { "activation_energy_pred": 72.2894132018846, "activation_energy_ref": 50.45739258089452, "activation_energy_abs_error": 21.83202062099008, "enthalpy_of_reaction_pred": -0.20268059778027236, "enthalpy_of_reaction_ref": -0.5000093197450042, "enthalpy_of_reaction_abs_error": 0.2973287219647318 }, "004093": { "activation_energy_pred": 101.13761828339193, "activation_energy_ref": 93.25404072168749, "activation_energy_abs_error": 7.883577561704442, "enthalpy_of_reaction_pred": 19.097016322484706, "enthalpy_of_reaction_ref": 19.11931739328429, "enthalpy_of_reaction_abs_error": 0.022301070799585432 }, "007616": { "activation_energy_pred": 98.05236918412265, "activation_energy_ref": 89.41062866698485, "activation_energy_abs_error": 8.641740517137805, "enthalpy_of_reaction_pred": 39.56775669648778, "enthalpy_of_reaction_ref": 1.4310011039779056, "enthalpy_of_reaction_abs_error": 38.13675559250987 }, "011773": { "activation_energy_pred": 81.95052169525297, "activation_energy_ref": 82.88951907580486, "activation_energy_abs_error": 0.9389973805518821, "enthalpy_of_reaction_pred": 25.177434255369008, "enthalpy_of_reaction_ref": 25.547507393028354, "enthalpy_of_reaction_abs_error": 0.3700731376593467 }, "002364": { "activation_energy_pred": 117.66734703423572, "activation_energy_ref": 97.22509215204627, "activation_energy_abs_error": 20.442254882189445, "enthalpy_of_reaction_pred": 40.26587875545374, "enthalpy_of_reaction_ref": 36.47854300256586, "enthalpy_of_reaction_abs_error": 3.787335752887884 }, "000057": { "activation_energy_pred": 109.88666408680729, "activation_energy_ref": 83.31118252282613, "activation_energy_abs_error": 26.575481563981157, "enthalpy_of_reaction_pred": 89.3033233807073, "enthalpy_of_reaction_ref": 78.8844915854861, "enthalpy_of_reaction_abs_error": 10.418831795221195 }, "001185": { "activation_energy_pred": 122.3515208492172, "activation_energy_ref": 111.48602191230748, "activation_energy_abs_error": 10.865498936909717, "enthalpy_of_reaction_pred": 105.90061233082088, "enthalpy_of_reaction_ref": 69.97476118180202, "enthalpy_of_reaction_abs_error": 35.925851149018854 }, "005525": { "activation_energy_pred": 90.41806666841148, "activation_energy_ref": 62.00181196455378, "activation_energy_abs_error": 28.416254703857703, "enthalpy_of_reaction_pred": 24.23159146582475, "enthalpy_of_reaction_ref": 25.84171902696835, "enthalpy_of_reaction_abs_error": 1.6101275611435995 }, "011317": { "activation_energy_pred": 128.9161202100513, "activation_energy_ref": 126.7302932444436, "activation_energy_abs_error": 2.1858269656077027, "enthalpy_of_reaction_pred": 42.88946649315767, "enthalpy_of_reaction_ref": 41.91337129677413, "enthalpy_of_reaction_abs_error": 0.9760951963835396 }, "007272": { "activation_energy_pred": 110.25824518271838, "activation_energy_ref": 97.56096238142345, "activation_energy_abs_error": 12.697282801294932, "enthalpy_of_reaction_pred": 97.98480898488197, "enthalpy_of_reaction_ref": 85.7080290429003, "enthalpy_of_reaction_abs_error": 12.276779941981658 }, "002700": { "activation_energy_pred": 114.08665647378075, "activation_energy_ref": 95.49610394082265, "activation_energy_abs_error": 18.5905525329581, "enthalpy_of_reaction_pred": -7.746902847808087, "enthalpy_of_reaction_ref": -9.348630343010882, "enthalpy_of_reaction_abs_error": 1.6017274952027947 }, "006192": { "activation_energy_pred": 86.94997644005343, "activation_energy_ref": 65.5034777285764, "activation_energy_abs_error": 21.446498711477034, "enthalpy_of_reaction_pred": -25.920596447162097, "enthalpy_of_reaction_ref": -26.574723358935444, "enthalpy_of_reaction_abs_error": 0.6541269117733464 }, "011125": { "activation_energy_pred": 103.10812409498612, "activation_energy_ref": 93.11405723111238, "activation_energy_abs_error": 9.99406686387374, "enthalpy_of_reaction_pred": 23.601029606128577, "enthalpy_of_reaction_ref": 24.677795044291997, "enthalpy_of_reaction_abs_error": 1.0767654381634202 }, "008834": { "activation_energy_pred": 109.13224186180742, "activation_energy_ref": 118.68173955500242, "activation_energy_abs_error": 9.549497693195008, "enthalpy_of_reaction_pred": 103.38962492521387, "enthalpy_of_reaction_ref": 83.16575306598679, "enthalpy_of_reaction_abs_error": 20.223871859227074 }, "007040": { "activation_energy_pred": 124.44588702605688, "activation_energy_ref": 123.09562076537986, "activation_energy_abs_error": 1.3502662606770173, "enthalpy_of_reaction_pred": 68.86636310635367, "enthalpy_of_reaction_ref": 41.97900476932409, "enthalpy_of_reaction_abs_error": 26.887358337029582 }, "011919": { "activation_energy_pred": 100.06791512854397, "activation_energy_ref": 71.24385054016602, "activation_energy_abs_error": 28.82406458837795, "enthalpy_of_reaction_pred": 77.80682947431342, "enthalpy_of_reaction_ref": 63.78186733418261, "enthalpy_of_reaction_abs_error": 14.02496214013081 }, "002532": { "activation_energy_pred": 99.66255393301253, "activation_energy_ref": 76.48442211406655, "activation_energy_abs_error": 23.178131818945985, "enthalpy_of_reaction_pred": 59.53179557606927, "enthalpy_of_reaction_ref": 18.864848882134538, "enthalpy_of_reaction_abs_error": 40.66694669393473 }, "008008": { "activation_energy_pred": 95.72154230988235, "activation_energy_ref": 87.95375089312438, "activation_energy_abs_error": 7.767791416757973, "enthalpy_of_reaction_pred": 72.17681286981679, "enthalpy_of_reaction_ref": 57.43445217082626, "enthalpy_of_reaction_abs_error": 14.742360698990524 }, "000265": { "activation_energy_pred": 112.42017155882786, "activation_energy_ref": 89.16755648053368, "activation_energy_abs_error": 23.252615078294184, "enthalpy_of_reaction_pred": 56.69426720740739, "enthalpy_of_reaction_ref": 34.996832357894164, "enthalpy_of_reaction_abs_error": 21.69743484951323 }, "005717": { "activation_energy_pred": 123.43248403727193, "activation_energy_ref": 77.01835547332303, "activation_energy_abs_error": 46.41412856394891, "enthalpy_of_reaction_pred": 63.123746169760125, "enthalpy_of_reaction_ref": 64.68967233039439, "enthalpy_of_reaction_abs_error": 1.5659261606342625 }, "001171": { "activation_energy_pred": 118.9735108865134, "activation_energy_ref": 89.28284483868629, "activation_energy_abs_error": 29.690666047827108, "enthalpy_of_reaction_pred": 85.61003248818452, "enthalpy_of_reaction_ref": 54.393514638912166, "enthalpy_of_reaction_abs_error": 31.21651784927235 }, "004403": { "activation_energy_pred": 84.91191042921855, "activation_energy_ref": 78.87632222817047, "activation_energy_abs_error": 6.0355882010480855, "enthalpy_of_reaction_pred": 53.124836680159206, "enthalpy_of_reaction_ref": 54.14730804273859, "enthalpy_of_reaction_abs_error": 1.022471362579381 }, "006354": { "activation_energy_pred": 83.99984773926553, "activation_energy_ref": 81.2035613838816, "activation_energy_abs_error": 2.796286355383927, "enthalpy_of_reaction_pred": 14.097561577684246, "enthalpy_of_reaction_ref": 15.682375840551686, "enthalpy_of_reaction_abs_error": 1.5848142628674395 }, "007286": { "activation_energy_pred": 112.8255327543593, "activation_energy_ref": 85.76012211648049, "activation_energy_abs_error": 27.065410637878813, "enthalpy_of_reaction_pred": 35.53666480767424, "enthalpy_of_reaction_ref": 35.63854981525219, "enthalpy_of_reaction_abs_error": 0.10188500757794827 }, "010231": { "activation_energy_pred": 75.84758369595511, "activation_energy_ref": 65.68366825973499, "activation_energy_abs_error": 10.163915436220123, "enthalpy_of_reaction_pred": 20.80854137026472, "enthalpy_of_reaction_ref": 23.238136631640373, "enthalpy_of_reaction_abs_error": 2.4295952613756526 }, "003626": { "activation_energy_pred": 86.45453497883864, "activation_energy_ref": 81.679743416782, "activation_energy_abs_error": 4.774791562056635, "enthalpy_of_reaction_pred": 57.673890096571995, "enthalpy_of_reaction_ref": 56.7302601862757, "enthalpy_of_reaction_abs_error": 0.9436299102962948 }, "006166": { "activation_energy_pred": 87.01753663929412, "activation_energy_ref": 57.676204830408096, "activation_energy_abs_error": 29.341331808886025, "enthalpy_of_reaction_pred": 22.22730555461021, "enthalpy_of_reaction_ref": 24.968638082034886, "enthalpy_of_reaction_abs_error": 2.7413325274246745 }, "009912": { "activation_energy_pred": 99.53869356770883, "activation_energy_ref": 96.51116078160703, "activation_energy_abs_error": 3.0275327861018013, "enthalpy_of_reaction_pred": 59.340375011524884, "enthalpy_of_reaction_ref": 55.40194918421912, "enthalpy_of_reaction_abs_error": 3.938425827305764 }, "010003": { "activation_energy_pred": 180.27313167636748, "activation_energy_ref": 157.12407231802354, "activation_energy_abs_error": 23.149059358343948, "enthalpy_of_reaction_pred": 44.00420978083275, "enthalpy_of_reaction_ref": 55.23434624163201, "enthalpy_of_reaction_abs_error": 11.230136460799258 }, "003414": { "activation_energy_pred": 135.80726053396938, "activation_energy_ref": 119.66149541235063, "activation_energy_abs_error": 16.14576512161875, "enthalpy_of_reaction_pred": 38.62191390694352, "enthalpy_of_reaction_ref": 38.8745453969168, "enthalpy_of_reaction_abs_error": 0.25263148997328244 }, "007888": { "activation_energy_pred": 90.86846799677005, "activation_energy_ref": 77.84727117361035, "activation_energy_abs_error": 13.021196823159698, "enthalpy_of_reaction_pred": 68.68620257501607, "enthalpy_of_reaction_ref": 39.070612670242554, "enthalpy_of_reaction_abs_error": 29.615589904773515 }, "000291": { "activation_energy_pred": 151.72894749153056, "activation_energy_ref": 126.44380211029784, "activation_energy_abs_error": 25.285145381232724, "enthalpy_of_reaction_pred": 37.878751715121325, "enthalpy_of_reaction_ref": 31.555243658425752, "enthalpy_of_reaction_abs_error": 6.323508056695573 }, "001343": { "activation_energy_pred": 134.36597628321033, "activation_energy_ref": 100.63818307453766, "activation_energy_abs_error": 33.727793208672665, "enthalpy_of_reaction_pred": 99.8652345307928, "enthalpy_of_reaction_ref": 92.2635113428114, "enthalpy_of_reaction_abs_error": 7.601723187981406 }, "004631": { "activation_energy_pred": 163.72088285911013, "activation_energy_ref": 141.12465385338874, "activation_energy_abs_error": 22.596229005721398, "enthalpy_of_reaction_pred": 85.61003248815541, "enthalpy_of_reaction_ref": 91.43330717738718, "enthalpy_of_reaction_abs_error": 5.823274689231766 }, "010467": { "activation_energy_pred": 82.2432825586584, "activation_energy_ref": 88.59412497817539, "activation_energy_abs_error": 6.350842419516994, "enthalpy_of_reaction_pred": 19.682538049353752, "enthalpy_of_reaction_ref": 19.645929850754328, "enthalpy_of_reaction_abs_error": 0.03660819859942421 }, "006502": { "activation_energy_pred": 130.97670628729975, "activation_energy_ref": 101.64525868542842, "activation_energy_abs_error": 29.331447601871332, "enthalpy_of_reaction_pred": 106.13707302819239, "enthalpy_of_reaction_ref": 90.93957314037834, "enthalpy_of_reaction_abs_error": 15.197499887814047 }, "008498": { "activation_energy_pred": 134.3772363164171, "activation_energy_ref": 121.38765939188306, "activation_energy_abs_error": 12.989576924534049, "enthalpy_of_reaction_pred": 42.09000413530157, "enthalpy_of_reaction_ref": 43.76866812445223, "enthalpy_of_reaction_abs_error": 1.6786639891506638 }, "003070": { "activation_energy_pred": 66.81703706231201, "activation_energy_ref": 49.293461946595926, "activation_energy_abs_error": 17.523575115716085, "enthalpy_of_reaction_pred": 12.656277326925192, "enthalpy_of_reaction_ref": 14.796116130368318, "enthalpy_of_reaction_abs_error": 2.1398388034431264 }, "001727": { "activation_energy_pred": 100.21429556026123, "activation_energy_ref": 87.9382369768864, "activation_energy_abs_error": 12.276058583374834, "enthalpy_of_reaction_pred": 80.17143644823227, "enthalpy_of_reaction_ref": 61.84367217824911, "enthalpy_of_reaction_abs_error": 18.327764269983163 }, "005387": { "activation_energy_pred": 111.03518747413182, "activation_energy_ref": 101.24136134871515, "activation_energy_abs_error": 9.793826125416672, "enthalpy_of_reaction_pred": 77.68296910900972, "enthalpy_of_reaction_ref": 73.98022541875253, "enthalpy_of_reaction_abs_error": 3.7027436902571935 }, "004255": { "activation_energy_pred": 59.40793521076557, "activation_energy_ref": 52.85425158837461, "activation_energy_abs_error": 6.553683622390963, "enthalpy_of_reaction_pred": 13.714720448566368, "enthalpy_of_reaction_ref": 12.323048798309173, "enthalpy_of_reaction_abs_error": 1.3916716502571944 }, "005989": { "activation_energy_pred": 90.82342786394292, "activation_energy_ref": 72.8716307641298, "activation_energy_abs_error": 17.95179709981312, "enthalpy_of_reaction_pred": 85.2497114254802, "enthalpy_of_reaction_ref": 67.4537784831482, "enthalpy_of_reaction_abs_error": 17.795932942332 }, "001515": { "activation_energy_pred": 84.95695056204568, "activation_energy_ref": 69.52467086640536, "activation_energy_abs_error": 15.432279695640318, "enthalpy_of_reaction_pred": -28.18386312216171, "enthalpy_of_reaction_ref": -26.685982729919488, "enthalpy_of_reaction_abs_error": 1.497880392242223 }, "004067": { "activation_energy_pred": 141.60617763662594, "activation_energy_ref": 145.30202066485072, "activation_energy_abs_error": 3.695843028224772, "enthalpy_of_reaction_pred": 70.05992662650533, "enthalpy_of_reaction_ref": 88.37797006062465, "enthalpy_of_reaction_abs_error": 18.318043434119318 }, "010655": { "activation_energy_pred": 125.43676994845737, "activation_energy_ref": 130.01615317445248, "activation_energy_abs_error": 4.579383225995116, "enthalpy_of_reaction_pred": 102.7590630655177, "enthalpy_of_reaction_ref": 86.89792589272838, "enthalpy_of_reaction_abs_error": 15.861137172789313 }, "011787": { "activation_energy_pred": 121.96867972007021, "activation_energy_ref": 92.63195684284437, "activation_energy_abs_error": 29.33672287722584, "enthalpy_of_reaction_pred": 101.7681801430881, "enthalpy_of_reaction_ref": 60.56461539704469, "enthalpy_of_reaction_abs_error": 41.20356474604341 }, "006730": { "activation_energy_pred": 122.89200244323001, "activation_energy_ref": 103.37163093526033, "activation_energy_abs_error": 19.520371507969685, "enthalpy_of_reaction_pred": 19.41229725233279, "enthalpy_of_reaction_ref": 21.51758835982764, "enthalpy_of_reaction_abs_error": 2.1052911074948497 }, "003242": { "activation_energy_pred": 104.1665672166273, "activation_energy_ref": 93.22402418361162, "activation_energy_abs_error": 10.942543033015681, "enthalpy_of_reaction_pred": 22.83534734789282, "enthalpy_of_reaction_ref": 25.033629110374022, "enthalpy_of_reaction_abs_error": 2.1982817624812014 }, "009778": { "activation_energy_pred": 97.87220865278505, "activation_energy_ref": 72.08922135803732, "activation_energy_abs_error": 25.782987294747727, "enthalpy_of_reaction_pred": 82.15320229300414, "enthalpy_of_reaction_ref": 68.78315367843607, "enthalpy_of_reaction_abs_error": 13.370048614568077 }, "002390": { "activation_energy_pred": 65.57843340930413, "activation_energy_ref": 52.29750148355379, "activation_energy_abs_error": 13.280931925750338, "enthalpy_of_reaction_pred": 4.6841738149523735, "enthalpy_of_reaction_ref": 5.205133605195442, "enthalpy_of_reaction_abs_error": 0.5209597902430687 }, "010209": { "activation_energy_pred": 76.20790475865942, "activation_energy_ref": 70.995484056446, "activation_energy_abs_error": 5.2124207022134215, "enthalpy_of_reaction_pred": 12.025715467258124, "enthalpy_of_reaction_ref": 14.254886969720246, "enthalpy_of_reaction_abs_error": 2.2291715024621226 }, "009324": { "activation_energy_pred": 58.50713255404844, "activation_energy_ref": 136.61344762137742, "activation_energy_abs_error": 78.10631506732898, "enthalpy_of_reaction_pred": 67.69531965261558, "enthalpy_of_reaction_ref": 76.48479698828305, "enthalpy_of_reaction_abs_error": 8.78947733566747 }, "001149": { "activation_energy_pred": 91.83683085272787, "activation_energy_ref": 84.99404333007988, "activation_energy_abs_error": 6.8427875226479955, "enthalpy_of_reaction_pred": 19.67127801614697, "enthalpy_of_reaction_ref": 17.944898440531688, "enthalpy_of_reaction_abs_error": 1.726379575615283 }, "001975": { "activation_energy_pred": 99.0657721729367, "activation_energy_ref": 120.2305374861462, "activation_energy_abs_error": 21.1647653132095, "enthalpy_of_reaction_pred": 37.180629656184465, "enthalpy_of_reaction_ref": 39.08420985878911, "enthalpy_of_reaction_abs_error": 1.903580202604644 }, "004609": { "activation_energy_pred": 69.10282380372519, "activation_energy_ref": 57.40676708132378, "activation_energy_abs_error": 11.696056722401408, "enthalpy_of_reaction_pred": 30.762410727038514, "enthalpy_of_reaction_ref": 33.113368074264145, "enthalpy_of_reaction_abs_error": 2.3509573472256307 }, "009116": { "activation_energy_pred": 58.68729308541515, "activation_energy_ref": 55.279773847112665, "activation_energy_abs_error": 3.407519238302484, "enthalpy_of_reaction_pred": 33.44229863077635, "enthalpy_of_reaction_ref": 25.910770606191363, "enthalpy_of_reaction_abs_error": 7.531528024584986 }, "006962": { "activation_energy_pred": 83.72960694227368, "activation_energy_ref": 102.29448492082884, "activation_energy_abs_error": 18.56487797855516, "enthalpy_of_reaction_pred": 14.502922773215687, "enthalpy_of_reaction_ref": 19.62627217589761, "enthalpy_of_reaction_abs_error": 5.123349402681924 }, "010807": { "activation_energy_pred": 110.22446508306894, "activation_energy_ref": 92.45428990366054, "activation_energy_abs_error": 17.770175179408398, "enthalpy_of_reaction_pred": 3.5806905604549684, "enthalpy_of_reaction_ref": 3.0584412177850027, "enthalpy_of_reaction_abs_error": 0.5222493426699657 }, "003874": { "activation_energy_pred": 74.29369911309914, "activation_energy_ref": 65.89737005461939, "activation_energy_abs_error": 8.39632905847975, "enthalpy_of_reaction_pred": 67.41381882238784, "enthalpy_of_reaction_ref": 53.704293021786725, "enthalpy_of_reaction_abs_error": 13.709525800601114 }, "003048": { "activation_energy_pred": 79.09047326014843, "activation_energy_ref": 68.28696764825145, "activation_energy_abs_error": 10.80350561189698, "enthalpy_of_reaction_pred": -15.1109645665274, "enthalpy_of_reaction_ref": -13.768250503897434, "enthalpy_of_reaction_abs_error": 1.342714062629966 }, "009572": { "activation_energy_pred": 78.50495153327938, "activation_energy_ref": 99.74754008534364, "activation_energy_abs_error": 21.242588552064262, "enthalpy_of_reaction_pred": 3.535650427627843, "enthalpy_of_reaction_ref": 2.400648160575656, "enthalpy_of_reaction_abs_error": 1.1350022670521867 }, "006708": { "activation_energy_pred": 58.75485328465584, "activation_energy_ref": 70.49043018824887, "activation_energy_abs_error": 11.735576903593028, "enthalpy_of_reaction_pred": 50.26478824505466, "enthalpy_of_reaction_ref": 52.72621851332951, "enthalpy_of_reaction_abs_error": 2.461430268274853 }, "008692": { "activation_energy_pred": 98.02984911770909, "activation_energy_ref": 102.87306356945192, "activation_energy_abs_error": 4.843214451742824, "enthalpy_of_reaction_pred": 33.1044976345147, "enthalpy_of_reaction_ref": 37.10685899161035, "enthalpy_of_reaction_abs_error": 4.002361357095651 }, "009740": { "activation_energy_pred": 107.07165578455897, "activation_energy_ref": 71.67108325907611, "activation_energy_abs_error": 35.40057252548286, "enthalpy_of_reaction_pred": 44.98383267002646, "enthalpy_of_reaction_ref": 45.93563000834547, "enthalpy_of_reaction_abs_error": 0.951797338319011 }, "004863": { "activation_energy_pred": 64.90283141678083, "activation_energy_ref": 61.750768776546465, "activation_energy_abs_error": 3.1520626402343623, "enthalpy_of_reaction_pred": 5.112055076897377, "enthalpy_of_reaction_ref": 7.6358288007904775, "enthalpy_of_reaction_abs_error": 2.5237737238931004 }, "000639": { "activation_energy_pred": 88.27866035868647, "activation_energy_ref": 86.42553489541751, "activation_energy_abs_error": 1.8531254632689524, "enthalpy_of_reaction_pred": 28.352763620292535, "enthalpy_of_reaction_ref": 27.429898509959457, "enthalpy_of_reaction_abs_error": 0.9228651103330776 }, "004299": { "activation_energy_pred": 184.30422356521012, "activation_energy_ref": 143.18860504083568, "activation_energy_abs_error": 41.11561852437444, "enthalpy_of_reaction_pred": 91.79179071990075, "enthalpy_of_reaction_ref": 66.35294718720252, "enthalpy_of_reaction_abs_error": 25.43884353269823 }, "003880": { "activation_energy_pred": 89.22450314825983, "activation_energy_ref": 87.48323207025533, "activation_energy_abs_error": 1.7412710780045018, "enthalpy_of_reaction_pred": 27.677161627769237, "enthalpy_of_reaction_ref": 27.91279301146278, "enthalpy_of_reaction_abs_error": 0.2356313836935442 }, "011579": { "activation_energy_pred": 128.92738024325809, "activation_energy_ref": 120.33360152089153, "activation_energy_abs_error": 8.593778722366551, "enthalpy_of_reaction_pred": 17.250370876223315, "enthalpy_of_reaction_ref": 18.576243292161962, "enthalpy_of_reaction_abs_error": 1.3258724159386475 }, "002952": { "activation_energy_pred": 113.61373507897952, "activation_energy_ref": 113.64583897366538, "activation_energy_abs_error": 0.03210389468586072, "enthalpy_of_reaction_pred": 37.540950718859676, "enthalpy_of_reaction_ref": 36.58481160266092, "enthalpy_of_reaction_abs_error": 0.9561391161987558 }, "008454": { "activation_energy_pred": 128.20673811787856, "activation_energy_ref": 117.31048795569222, "activation_energy_abs_error": 10.896250162186334, "enthalpy_of_reaction_pred": 37.90127178153489, "enthalpy_of_reaction_ref": 37.010033593018306, "enthalpy_of_reaction_abs_error": 0.8912381885165814 }, "009586": { "activation_energy_pred": 70.30764735711273, "activation_energy_ref": 53.793231505085714, "activation_energy_abs_error": 16.514415852027014, "enthalpy_of_reaction_pred": 59.745736207056325, "enthalpy_of_reaction_ref": 37.65158212481765, "enthalpy_of_reaction_abs_error": 22.094154082238674 }, "010699": { "activation_energy_pred": 87.53549816692248, "activation_energy_ref": 88.59322594531113, "activation_energy_abs_error": 1.057727778388653, "enthalpy_of_reaction_pred": 50.962910304020625, "enthalpy_of_reaction_ref": 19.1975888433808, "enthalpy_of_reaction_abs_error": 31.765321460639825 }, "008666": { "activation_energy_pred": 121.92363958724309, "activation_energy_ref": 105.91798082902096, "activation_energy_abs_error": 16.005658758222125, "enthalpy_of_reaction_pred": 13.827320780663285, "enthalpy_of_reaction_ref": 14.500873435667017, "enthalpy_of_reaction_abs_error": 0.6735526550037321 }, "005945": { "activation_energy_pred": 90.94728822921752, "activation_energy_ref": 81.65538845723495, "activation_energy_abs_error": 9.291899771982571, "enthalpy_of_reaction_pred": 61.33340088950354, "enthalpy_of_reaction_ref": 61.211969646275975, "enthalpy_of_reaction_abs_error": 0.12143124322756194 }, "004897": { "activation_energy_pred": 141.73003800192964, "activation_energy_ref": 117.25762348473654, "activation_energy_abs_error": 24.4724145171931, "enthalpy_of_reaction_pred": 120.43731520365691, "enthalpy_of_reaction_ref": 82.36478136555525, "enthalpy_of_reaction_abs_error": 38.07253383810166 }, "005179": { "activation_energy_pred": 88.59394128853455, "activation_energy_ref": 71.26120889489539, "activation_energy_abs_error": 17.332732393639162, "enthalpy_of_reaction_pred": 23.702369904960506, "enthalpy_of_reaction_ref": 24.449960167810787, "enthalpy_of_reaction_abs_error": 0.7475902628502809 }, "006398": { "activation_energy_pred": 82.28832269148552, "activation_energy_ref": 77.74266522258404, "activation_energy_abs_error": 4.5456574689014815, "enthalpy_of_reaction_pred": 66.99719759364962, "enthalpy_of_reaction_ref": 52.662042996205855, "enthalpy_of_reaction_abs_error": 14.335154597443761 }, "002738": { "activation_energy_pred": 68.41596177799511, "activation_energy_ref": 48.62170598836383, "activation_energy_abs_error": 19.79425578963128, "enthalpy_of_reaction_pred": -19.119536388927372, "enthalpy_of_reaction_ref": -20.186248683399754, "enthalpy_of_reaction_abs_error": 1.0667122944723815 }, "008202": { "activation_energy_pred": 82.89636448479723, "activation_energy_ref": 82.2971824707056, "activation_energy_abs_error": 0.5991820140916388, "enthalpy_of_reaction_pred": 15.561365894856863, "enthalpy_of_reaction_ref": 17.720361000712728, "enthalpy_of_reaction_abs_error": 2.1589951058558654 }, "000853": { "activation_energy_pred": 101.88078047521412, "activation_energy_ref": 71.48174558542087, "activation_energy_abs_error": 30.399034889793256, "enthalpy_of_reaction_pred": 83.21164541464532, "enthalpy_of_reaction_ref": 66.57031627278775, "enthalpy_of_reaction_abs_error": 16.641329141857568 }, "001981": { "activation_energy_pred": 116.31614304916002, "activation_energy_ref": 92.66672714153538, "activation_energy_abs_error": 23.649415907624643, "enthalpy_of_reaction_pred": 58.11303139172378, "enthalpy_of_reaction_ref": 55.8461595478293, "enthalpy_of_reaction_abs_error": 2.266871843894478 }, "007078": { "activation_energy_pred": 113.77137554393266, "activation_energy_ref": 99.41452665548422, "activation_energy_abs_error": 14.35684888844844, "enthalpy_of_reaction_pred": 94.5842789557646, "enthalpy_of_reaction_ref": 87.078296268126, "enthalpy_of_reaction_abs_error": 7.505982687638607 }, "011921": { "activation_energy_pred": 103.41214499159832, "activation_energy_ref": 101.66903263394488, "activation_energy_abs_error": 1.7431123576534446, "enthalpy_of_reaction_pred": 24.096471067285165, "enthalpy_of_reaction_ref": 21.327375435939757, "enthalpy_of_reaction_abs_error": 2.769095631345408 }, "006996": { "activation_energy_pred": 123.54508436933975, "activation_energy_ref": 98.00796327955322, "activation_energy_abs_error": 25.537121089786524, "enthalpy_of_reaction_pred": 37.8337115822942, "enthalpy_of_reaction_ref": 37.11875148792751, "enthalpy_of_reaction_abs_error": 0.7149600943666883 }, "007844": { "activation_energy_pred": 93.4807957012672, "activation_energy_ref": 87.68790343930596, "activation_energy_abs_error": 5.792892261961242, "enthalpy_of_reaction_pred": -4.9318945455306675, "enthalpy_of_reaction_ref": -3.0819452117721085, "enthalpy_of_reaction_abs_error": 1.849949333758559 }, "008030": { "activation_energy_pred": 105.19123023864813, "activation_energy_ref": 94.11637958337087, "activation_energy_abs_error": 11.07485065527726, "enthalpy_of_reaction_pred": 26.596198439685395, "enthalpy_of_reaction_ref": 27.386560573766474, "enthalpy_of_reaction_abs_error": 0.7903621340810787 }, "001512": { "activation_energy_pred": 85.44113199002459, "activation_energy_ref": 86.02149592983187, "activation_energy_abs_error": 0.5803639398072846, "enthalpy_of_reaction_pred": -24.65947272774065, "enthalpy_of_reaction_ref": -23.237898617371684, "enthalpy_of_reaction_abs_error": 1.4215741103689652 }, "004060": { "activation_energy_pred": 104.94350950804073, "activation_energy_ref": 95.59742425230797, "activation_energy_abs_error": 9.34608525573276, "enthalpy_of_reaction_pred": 84.2025283370458, "enthalpy_of_reaction_ref": 84.84910671919351, "enthalpy_of_reaction_abs_error": 0.6465783821477089 }, "010652": { "activation_energy_pred": 70.28512729069917, "activation_energy_ref": 65.09119786965312, "activation_energy_abs_error": 5.19392942104605, "enthalpy_of_reaction_pred": 9.863789091119543, "enthalpy_of_reaction_ref": 8.49914996579173, "enthalpy_of_reaction_abs_error": 1.3646391253278125 }, "006737": { "activation_energy_pred": 109.8754040536005, "activation_energy_ref": 89.67769706592662, "activation_energy_abs_error": 20.197706987673882, "enthalpy_of_reaction_pred": 86.31941458032816, "enthalpy_of_reaction_ref": 86.01941121794516, "enthalpy_of_reaction_abs_error": 0.30000336238299496 }, "011780": { "activation_energy_pred": 80.37411704598344, "activation_energy_ref": 58.62484720040811, "activation_energy_abs_error": 21.749269845575327, "enthalpy_of_reaction_pred": 3.670770826138323, "enthalpy_of_reaction_ref": 7.757461467786925, "enthalpy_of_reaction_abs_error": 4.086690641648602 }, "003245": { "activation_energy_pred": 110.59604617898003, "activation_energy_ref": 88.55122535731061, "activation_energy_abs_error": 22.04482082166942, "enthalpy_of_reaction_pred": 6.2155383313656785, "enthalpy_of_reaction_ref": 9.86386862694053, "enthalpy_of_reaction_abs_error": 3.6483302955748513 }, "002397": { "activation_energy_pred": 96.22824380427483, "activation_energy_ref": 75.38787275445065, "activation_energy_abs_error": 20.84037104982417, "enthalpy_of_reaction_pred": 62.04278298167628, "enthalpy_of_reaction_ref": 26.947406618564855, "enthalpy_of_reaction_abs_error": 35.09537636311143 }, "010460": { "activation_energy_pred": 80.26151671388652, "activation_energy_ref": 65.36136384346173, "activation_energy_abs_error": 14.90015287042479, "enthalpy_of_reaction_pred": -1.689004981337348, "enthalpy_of_reaction_ref": -2.562146942160325, "enthalpy_of_reaction_abs_error": 0.8731419608229771 }, "002999": { "activation_energy_pred": 95.34996121397126, "activation_energy_ref": 85.31614104480832, "activation_energy_abs_error": 10.033820169162937, "enthalpy_of_reaction_pred": 18.590314828092232, "enthalpy_of_reaction_ref": 18.50509708636673, "enthalpy_of_reaction_abs_error": 0.08521774172550067 }, "006505": { "activation_energy_pred": 64.70015081902966, "activation_energy_ref": 74.76738243582076, "activation_energy_abs_error": 10.067231616791105, "enthalpy_of_reaction_pred": 62.69586490781512, "enthalpy_of_reaction_ref": 38.53691287001129, "enthalpy_of_reaction_abs_error": 24.15895203780383 }, "003077": { "activation_energy_pred": 87.13013697136194, "activation_energy_ref": 95.93357535489486, "activation_energy_abs_error": 8.80343838353292, "enthalpy_of_reaction_pred": 42.788126194267534, "enthalpy_of_reaction_ref": 41.499346836062614, "enthalpy_of_reaction_abs_error": 1.2887793582049198 }, "001720": { "activation_energy_pred": 92.5574729781365, "activation_energy_ref": 71.49431993355392, "activation_energy_abs_error": 21.063153044582577, "enthalpy_of_reaction_pred": 8.670225570967887, "enthalpy_of_reaction_ref": 11.520924551266944, "enthalpy_of_reaction_abs_error": 2.8506989802990574 }, "005380": { "activation_energy_pred": 57.1784486353863, "activation_energy_ref": 46.12127372217947, "activation_energy_abs_error": 11.057174913206836, "enthalpy_of_reaction_pred": 23.578509539656807, "enthalpy_of_reaction_ref": 23.22619638190372, "enthalpy_of_reaction_abs_error": 0.3523131577530876 }, "004252": { "activation_energy_pred": 97.57944778935052, "activation_energy_ref": 67.3110065915389, "activation_energy_abs_error": 30.268441197811626, "enthalpy_of_reaction_pred": 57.41490933278692, "enthalpy_of_reaction_ref": 25.716593077697325, "enthalpy_of_reaction_abs_error": 31.698316255089594 }, "009915": { "activation_energy_pred": 103.45718512445455, "activation_energy_ref": 81.58896677006851, "activation_energy_abs_error": 21.868218354386045, "enthalpy_of_reaction_pred": 29.749007738224464, "enthalpy_of_reaction_ref": 33.8203792705317, "enthalpy_of_reaction_abs_error": 4.071371532307239 }, "006161": { "activation_energy_pred": 108.00623854092555, "activation_energy_ref": 91.39341094222618, "activation_energy_abs_error": 16.61282759869937, "enthalpy_of_reaction_pred": 98.96443187407567, "enthalpy_of_reaction_ref": 74.54098292443086, "enthalpy_of_reaction_abs_error": 24.423448949644808 }, "010004": { "activation_energy_pred": 83.93228754002484, "activation_energy_ref": 35.95658760657534, "activation_energy_abs_error": 47.975699933449505, "enthalpy_of_reaction_pred": 24.05143093445804, "enthalpy_of_reaction_ref": 24.649084290635074, "enthalpy_of_reaction_abs_error": 0.5976533561770339 }, "009129": { "activation_energy_pred": 112.21749096107669, "activation_energy_ref": 95.61536361795152, "activation_energy_abs_error": 16.602127343125176, "enthalpy_of_reaction_pred": -15.122224599705078, "enthalpy_of_reaction_ref": -12.718486617377494, "enthalpy_of_reaction_abs_error": 2.403737982327584 }, "010838": { "activation_energy_pred": 107.80355794314528, "activation_energy_ref": 88.59568891997333, "activation_energy_abs_error": 19.207869023171952, "enthalpy_of_reaction_pred": 85.48617212288082, "enthalpy_of_reaction_ref": 60.27249079680769, "enthalpy_of_reaction_abs_error": 25.21368132607313 }, "003413": { "activation_energy_pred": 90.27168623669422, "activation_energy_ref": 82.3672324802319, "activation_energy_abs_error": 7.904453756462317, "enthalpy_of_reaction_pred": 86.45453497883864, "enthalpy_of_reaction_ref": 66.94318263963214, "enthalpy_of_reaction_abs_error": 19.511352339206496 }, "000296": { "activation_energy_pred": 114.87485879840096, "activation_energy_ref": 79.70174684238737, "activation_energy_abs_error": 35.1731119560136, "enthalpy_of_reaction_pred": 92.96283417366794, "enthalpy_of_reaction_ref": 54.65690583238029, "enthalpy_of_reaction_abs_error": 38.305928341287654 }, "001344": { "activation_energy_pred": 116.55260374656064, "activation_energy_ref": 86.06031479398371, "activation_energy_abs_error": 30.492288952576928, "enthalpy_of_reaction_pred": 2.375867007096531, "enthalpy_of_reaction_ref": 0.041484022280201316, "enthalpy_of_reaction_abs_error": 2.3343829848163296 }, "004636": { "activation_energy_pred": 86.6009154105559, "activation_energy_ref": 69.75041688940837, "activation_energy_abs_error": 16.85049852114753, "enthalpy_of_reaction_pred": 33.149537767341826, "enthalpy_of_reaction_ref": 35.647697083244566, "enthalpy_of_reaction_abs_error": 2.4981593159027398 }, "001176": { "activation_energy_pred": 78.43739133400959, "activation_energy_ref": 73.8080198825919, "activation_energy_abs_error": 4.629371451417683, "enthalpy_of_reaction_pred": 29.41120674193371, "enthalpy_of_reaction_ref": 30.903537191887153, "enthalpy_of_reaction_abs_error": 1.4923304499534424 }, "004404": { "activation_energy_pred": 78.14463047057507, "activation_energy_ref": 46.19055189512437, "activation_energy_abs_error": 31.954078575450694, "enthalpy_of_reaction_pred": 16.045547322864877, "enthalpy_of_reaction_ref": 13.770502635336015, "enthalpy_of_reaction_abs_error": 2.2750446875288617 }, "000898": { "activation_energy_pred": 112.17245082824957, "activation_energy_ref": 97.68909215572057, "activation_energy_abs_error": 14.483358672528993, "enthalpy_of_reaction_pred": -4.12117215449689, "enthalpy_of_reaction_ref": -2.484367208526237, "enthalpy_of_reaction_abs_error": 1.6368049459706526 }, "006353": { "activation_energy_pred": 141.58365757018328, "activation_energy_ref": 113.01346588507295, "activation_energy_abs_error": 28.57019168511033, "enthalpy_of_reaction_pred": 81.81540129671339, "enthalpy_of_reaction_ref": 75.55456518079154, "enthalpy_of_reaction_abs_error": 6.2608361159218475 }, "010236": { "activation_energy_pred": 95.98052307366743, "activation_energy_ref": 72.67030395765323, "activation_energy_abs_error": 23.310219116014196, "enthalpy_of_reaction_pred": 17.543131739657838, "enthalpy_of_reaction_ref": 18.51247810354107, "enthalpy_of_reaction_abs_error": 0.9693463638832327 }, "007281": { "activation_energy_pred": 94.31403815874364, "activation_energy_ref": 114.93769042161875, "activation_energy_abs_error": 20.62365226287511, "enthalpy_of_reaction_pred": 65.98379460486467, "enthalpy_of_reaction_ref": 69.69403127470287, "enthalpy_of_reaction_abs_error": 3.7102366698381957 }, "003621": { "activation_energy_pred": 81.96178172843065, "activation_energy_ref": 61.568654991686344, "activation_energy_abs_error": 20.393126736744307, "enthalpy_of_reaction_pred": 58.86745361672365, "enthalpy_of_reaction_ref": 47.203421928192256, "enthalpy_of_reaction_abs_error": 11.664031688531395 }, "011122": { "activation_energy_pred": 104.9097294084495, "activation_energy_ref": 60.66518853302114, "activation_energy_abs_error": 44.244540875428356, "enthalpy_of_reaction_pred": 19.164576521754498, "enthalpy_of_reaction_ref": 18.499158399616135, "enthalpy_of_reaction_abs_error": 0.6654181221383624 }, "006195": { "activation_energy_pred": 114.10917654016521, "activation_energy_ref": 74.95688884676201, "activation_energy_abs_error": 39.152287693403196, "enthalpy_of_reaction_pred": 104.76334897670313, "enthalpy_of_reaction_ref": 68.11875696279458, "enthalpy_of_reaction_abs_error": 36.64459201390855 }, "007047": { "activation_energy_pred": 118.0501881633536, "activation_energy_ref": 128.0934326525603, "activation_energy_abs_error": 10.0432444892067, "enthalpy_of_reaction_pred": 89.15694294901914, "enthalpy_of_reaction_ref": 92.97010110368137, "enthalpy_of_reaction_abs_error": 3.813158154662233 }, "008833": { "activation_energy_pred": 116.83410457678838, "activation_energy_ref": 104.78526979393791, "activation_energy_abs_error": 12.048834782850463, "enthalpy_of_reaction_pred": 72.87493492878275, "enthalpy_of_reaction_ref": 40.04750626871828, "enthalpy_of_reaction_abs_error": 32.82742866006447 }, "002535": { "activation_energy_pred": 124.19816629547859, "activation_energy_ref": 119.40041332814144, "activation_energy_abs_error": 4.797752967337146, "enthalpy_of_reaction_pred": 2.1844464425521437, "enthalpy_of_reaction_ref": 1.8646358625846915, "enthalpy_of_reaction_abs_error": 0.3198105799674522 }, "000262": { "activation_energy_pred": 111.99229029688286, "activation_energy_ref": 74.59818072468624, "activation_energy_abs_error": 37.39410957219661, "enthalpy_of_reaction_pred": 81.11727923777653, "enthalpy_of_reaction_ref": 64.20985789626138, "enthalpy_of_reaction_abs_error": 16.907421341515146 }, "005710": { "activation_energy_pred": 85.59877245494863, "activation_energy_ref": 78.84479100775206, "activation_energy_abs_error": 6.753981447196566, "enthalpy_of_reaction_pred": 51.50339189803344, "enthalpy_of_reaction_ref": 55.03987610540935, "enthalpy_of_reaction_abs_error": 3.5364842073759064 }, "000050": { "activation_energy_pred": 111.81212976554525, "activation_energy_ref": 91.96588938322384, "activation_energy_abs_error": 19.84624038232141, "enthalpy_of_reaction_pred": 39.70287709499826, "enthalpy_of_reaction_ref": 40.85863238980528, "enthalpy_of_reaction_abs_error": 1.1557552948070224 }, "001182": { "activation_energy_pred": 91.73549055389594, "activation_energy_ref": 73.18709953172947, "activation_energy_abs_error": 18.54839102216647, "enthalpy_of_reaction_pred": -15.932946990738856, "enthalpy_of_reaction_ref": -16.971010173059767, "enthalpy_of_reaction_abs_error": 1.0380631823209114 }, "005522": { "activation_energy_pred": 101.62179971139994, "activation_energy_ref": 98.10516850964632, "activation_energy_abs_error": 3.5166312017536256, "enthalpy_of_reaction_pred": 12.870217957912246, "enthalpy_of_reaction_ref": 15.124316625500796, "enthalpy_of_reaction_abs_error": 2.2540986675885506 }, "011310": { "activation_energy_pred": 101.65557981102029, "activation_energy_ref": 82.59733705836697, "activation_energy_abs_error": 19.058242752653314, "enthalpy_of_reaction_pred": 82.76124408628675, "enthalpy_of_reaction_ref": 77.73429198746453, "enthalpy_of_reaction_abs_error": 5.026952098822221 }, "007275": { "activation_energy_pred": 109.9429642528703, "activation_energy_ref": 96.12690361219575, "activation_energy_abs_error": 13.81606064067455, "enthalpy_of_reaction_pred": 28.89324521436356, "enthalpy_of_reaction_ref": 29.836171414266573, "enthalpy_of_reaction_abs_error": 0.9429261999030132 }, "002707": { "activation_energy_pred": 95.46256154603907, "activation_energy_ref": 78.81654787412845, "activation_energy_abs_error": 16.646013671910623, "enthalpy_of_reaction_pred": -10.32545045268489, "enthalpy_of_reaction_ref": -6.014421311876504, "enthalpy_of_reaction_abs_error": 4.311029140808387 }, "000434": { "activation_energy_pred": 151.35736639561947, "activation_energy_ref": 146.16942315132474, "activation_energy_abs_error": 5.187943244294729, "enthalpy_of_reaction_pred": 107.2405562826898, "enthalpy_of_reaction_ref": 95.74375393422088, "enthalpy_of_reaction_abs_error": 11.496802348468918 }, "005146": { "activation_energy_pred": 86.7247757758596, "activation_energy_ref": 63.26399369887076, "activation_energy_abs_error": 23.460782076988835, "enthalpy_of_reaction_pred": -28.285203421051847, "enthalpy_of_reaction_ref": -27.458846148481825, "enthalpy_of_reaction_abs_error": 0.8263572725700215 }, "004094": { "activation_energy_pred": 86.9049363071972, "activation_energy_ref": 75.21510296178167, "activation_energy_abs_error": 11.689833345415536, "enthalpy_of_reaction_pred": 8.827866035862826, "enthalpy_of_reaction_ref": 11.895782821404282, "enthalpy_of_reaction_abs_error": 3.067916785541456 }, "007611": { "activation_energy_pred": 128.16169798502233, "activation_energy_ref": 97.03184145491105, "activation_energy_abs_error": 31.129856530111283, "enthalpy_of_reaction_pred": 21.596743694884935, "enthalpy_of_reaction_ref": 20.355870825849706, "enthalpy_of_reaction_abs_error": 1.240872869035229 }, "011774": { "activation_energy_pred": 151.1546857978683, "activation_energy_ref": 95.14291664687335, "activation_energy_abs_error": 56.01176915099495, "enthalpy_of_reaction_pred": 50.58006917490275, "enthalpy_of_reaction_ref": 18.46110051620053, "enthalpy_of_reaction_abs_error": 32.118968658702215 }, "008659": { "activation_energy_pred": 121.69843892307836, "activation_energy_ref": 89.86169406937552, "activation_energy_abs_error": 31.83674485370284, "enthalpy_of_reaction_pred": 112.87057288718643, "enthalpy_of_reaction_ref": 89.5981498263427, "enthalpy_of_reaction_abs_error": 23.27242306084372 }, "002363": { "activation_energy_pred": 94.71939935424598, "activation_energy_ref": 84.15783082440612, "activation_energy_abs_error": 10.56156852983986, "enthalpy_of_reaction_pred": 73.43793658920913, "enthalpy_of_reaction_ref": 74.8274080446281, "enthalpy_of_reaction_abs_error": 1.3894714554189704 }, "007423": { "activation_energy_pred": 85.32853165795677, "activation_energy_ref": 92.9979594485485, "activation_energy_abs_error": 7.669427790591726, "enthalpy_of_reaction_pred": 83.93228754002484, "enthalpy_of_reaction_ref": 79.08654849921004, "enthalpy_of_reaction_abs_error": 4.845739040814806 }, "010494": { "activation_energy_pred": 123.6351646350231, "activation_energy_ref": 122.06229938354227, "activation_energy_abs_error": 1.5728652514808346, "enthalpy_of_reaction_pred": 104.74082891028957, "enthalpy_of_reaction_ref": 81.36982722932589, "enthalpy_of_reaction_abs_error": 23.371001680963673 }, "011546": { "activation_energy_pred": 105.55155130135245, "activation_energy_ref": 86.09187387584825, "activation_energy_abs_error": 19.459677425504196, "enthalpy_of_reaction_pred": 0.2252006641938351, "enthalpy_of_reaction_ref": -0.13622684247093275, "enthalpy_of_reaction_abs_error": 0.36142750666476786 }, "003083": { "activation_energy_pred": 105.16871017220546, "activation_energy_ref": 82.43542732085916, "activation_energy_abs_error": 22.733282851346303, "enthalpy_of_reaction_pred": 65.01543174884864, "enthalpy_of_reaction_ref": 68.45222452122835, "enthalpy_of_reaction_abs_error": 3.436792772379704 }, "002151": { "activation_energy_pred": 109.2673622603179, "activation_energy_ref": 80.18198409231263, "activation_energy_abs_error": 29.085378168005263, "enthalpy_of_reaction_pred": 94.13387762737693, "enthalpy_of_reaction_ref": 44.841969451197656, "enthalpy_of_reaction_abs_error": 49.29190817617928 }, "000606": { "activation_energy_pred": 77.89690973999677, "activation_energy_ref": 51.3105720008607, "activation_energy_abs_error": 26.58633773913607, "enthalpy_of_reaction_pred": 29.546327140473295, "enthalpy_of_reaction_ref": 25.80373242861242, "enthalpy_of_reaction_abs_error": 3.7425947118608747 }, "005374": { "activation_energy_pred": 99.85397449758602, "activation_energy_ref": 81.4680859221844, "activation_energy_abs_error": 18.385888575401623, "enthalpy_of_reaction_pred": 38.6331739401503, "enthalpy_of_reaction_ref": 36.159496866341215, "enthalpy_of_reaction_abs_error": 2.4736770738090854 }, "002990": { "activation_energy_pred": 102.8153632315516, "activation_energy_ref": 97.29268897612928, "activation_energy_abs_error": 5.5226742554223165, "enthalpy_of_reaction_pred": 24.963493624381954, "enthalpy_of_reaction_ref": 24.154823145654518, "enthalpy_of_reaction_abs_error": 0.8086704787274357 }, "003842": { "activation_energy_pred": 120.5611755689606, "activation_energy_ref": 117.33061299956171, "activation_energy_abs_error": 3.2305625693988986, "enthalpy_of_reaction_pred": 49.1950850901776, "enthalpy_of_reaction_ref": 42.69652775285067, "enthalpy_of_reaction_abs_error": 6.498557337326929 }, "010469": { "activation_energy_pred": 81.79288123029983, "activation_energy_ref": 74.88661895791302, "activation_energy_abs_error": 6.906262272386812, "enthalpy_of_reaction_pred": 2.9050885679316707, "enthalpy_of_reaction_ref": -0.6513339768862352, "enthalpy_of_reaction_abs_error": 3.556422544817906 }, "009544": { "activation_energy_pred": 93.63843616622034, "activation_energy_ref": 76.07899327785708, "activation_energy_abs_error": 17.559442888363265, "enthalpy_of_reaction_pred": 83.25668554750155, "enthalpy_of_reaction_ref": 73.56772034664755, "enthalpy_of_reaction_abs_error": 9.688965200854 }, "008496": { "activation_energy_pred": 90.0352255392936, "activation_energy_ref": 94.03368695269455, "activation_energy_abs_error": 3.998461413400946, "enthalpy_of_reaction_pred": 103.32206472594407, "enthalpy_of_reaction_ref": 74.82137159194099, "enthalpy_of_reaction_abs_error": 28.500693134003086 }, "001729": { "activation_energy_pred": 106.7451148215041, "activation_energy_ref": 86.12544456467731, "activation_energy_abs_error": 20.619670256826794, "enthalpy_of_reaction_pred": 92.35479238038533, "enthalpy_of_reaction_ref": 61.46984936151421, "enthalpy_of_reaction_abs_error": 30.884943018871127 }, "005389": { "activation_energy_pred": 96.46470450167544, "activation_energy_ref": 84.8608978728007, "activation_energy_abs_error": 11.603806628874736, "enthalpy_of_reaction_pred": 88.79662188631482, "enthalpy_of_reaction_ref": 80.76744965722901, "enthalpy_of_reaction_abs_error": 8.029172229085816 }, "004855": { "activation_energy_pred": 90.30546633634367, "activation_energy_ref": 76.85731427161954, "activation_energy_abs_error": 13.448152064724127, "enthalpy_of_reaction_pred": 2.7474481030076277, "enthalpy_of_reaction_ref": 2.8738003268372267, "enthalpy_of_reaction_abs_error": 0.1263522238295991 }, "005987": { "activation_energy_pred": 93.01913433970185, "activation_energy_ref": 87.00285739565152, "activation_energy_abs_error": 6.0162769440503325, "enthalpy_of_reaction_pred": 0.4841814279789105, "enthalpy_of_reaction_ref": 0.9695564442372415, "enthalpy_of_reaction_abs_error": 0.485375016258331 }, "004069": { "activation_energy_pred": 123.8828853656305, "activation_energy_ref": 93.59706531182746, "activation_energy_abs_error": 30.285820053803036, "enthalpy_of_reaction_pred": 72.89745499519631, "enthalpy_of_reaction_ref": 37.83281714541954, "enthalpy_of_reaction_abs_error": 35.06463784977677 }, "011789": { "activation_energy_pred": 118.68075002304977, "activation_energy_ref": 94.26970674865879, "activation_energy_abs_error": 24.411043274390977, "enthalpy_of_reaction_pred": 50.35486851070891, "enthalpy_of_reaction_ref": 53.365982847462874, "enthalpy_of_reaction_abs_error": 3.0111143367539626 }, "009776": { "activation_energy_pred": 96.96014596286113, "activation_energy_ref": 98.80146931178751, "activation_energy_abs_error": 1.8413233489263803, "enthalpy_of_reaction_pred": -2.8262683354550973, "enthalpy_of_reaction_ref": -0.28379045898327604, "enthalpy_of_reaction_abs_error": 2.542477876471821 }, "001943": { "activation_energy_pred": 100.58587665617233, "activation_energy_ref": 80.21332454989897, "activation_energy_abs_error": 20.37255210627336, "enthalpy_of_reaction_pred": 78.21219066984486, "enthalpy_of_reaction_ref": 68.6883861971437, "enthalpy_of_reaction_abs_error": 9.523804472701158 }, "000891": { "activation_energy_pred": 91.91565108523355, "activation_energy_ref": 72.60957491071895, "activation_energy_abs_error": 19.3060761745146, "enthalpy_of_reaction_pred": 87.46793796765269, "enthalpy_of_reaction_ref": 68.05309525231132, "enthalpy_of_reaction_abs_error": 19.414842715341365 }, "007288": { "activation_energy_pred": 66.61435646456084, "activation_energy_ref": 55.93337708644685, "activation_energy_abs_error": 10.680979378113989, "enthalpy_of_reaction_pred": 17.655732071754755, "enthalpy_of_reaction_ref": 16.464573273959104, "enthalpy_of_reaction_abs_error": 1.1911587977956515 }, "003628": { "activation_energy_pred": 96.26202390389517, "activation_energy_ref": 90.37112983613042, "activation_energy_abs_error": 5.890894067764748, "enthalpy_of_reaction_pred": 38.30663297706633, "enthalpy_of_reaction_ref": 35.03910986590199, "enthalpy_of_reaction_abs_error": 3.267523111164337 }, "009312": { "activation_energy_pred": 95.30492108114413, "activation_energy_ref": 57.8500878875202, "activation_energy_abs_error": 37.45483319362393, "enthalpy_of_reaction_pred": 16.709889282181393, "enthalpy_of_reaction_ref": 17.271892232412938, "enthalpy_of_reaction_abs_error": 0.5620029502315447 }, "006168": { "activation_energy_pred": 93.54835590053699, "activation_energy_ref": 89.13869888964109, "activation_energy_abs_error": 4.409657010895899, "enthalpy_of_reaction_pred": 71.53499097691383, "enthalpy_of_reaction_ref": 75.33572621704661, "enthalpy_of_reaction_abs_error": 3.8007352401327807 }, "007886": { "activation_energy_pred": 96.72368526548962, "activation_energy_ref": 61.1297332776594, "activation_energy_abs_error": 35.59395198783022, "enthalpy_of_reaction_pred": 17.115250477712834, "enthalpy_of_reaction_ref": 13.590195450145984, "enthalpy_of_reaction_abs_error": 3.52505502756685 }, "010831": { "activation_energy_pred": 101.90330054162769, "activation_energy_ref": 90.67346564671607, "activation_energy_abs_error": 11.229834894911619, "enthalpy_of_reaction_pred": 25.47019511880353, "enthalpy_of_reaction_ref": 25.532721450610552, "enthalpy_of_reaction_abs_error": 0.06252633180702105 }, "009120": { "activation_energy_pred": 79.06795319373487, "activation_energy_ref": 80.66967176206526, "activation_energy_abs_error": 1.6017185683303978, "enthalpy_of_reaction_pred": 37.653551050956594, "enthalpy_of_reaction_ref": 39.46621583800879, "enthalpy_of_reaction_abs_error": 1.8126647870521992 }, "006954": { "activation_energy_pred": 125.21156928429264, "activation_energy_ref": 103.9848599654797, "activation_energy_abs_error": 21.226709318812937, "enthalpy_of_reaction_pred": 24.52435232923017, "enthalpy_of_reaction_ref": 19.815646558912704, "enthalpy_of_reaction_abs_error": 4.708705770317465 }, "000059": { "activation_energy_pred": 114.03035630771774, "activation_energy_ref": 104.89459273350076, "activation_energy_abs_error": 9.13576357421698, "enthalpy_of_reaction_pred": 61.65994185258751, "enthalpy_of_reaction_ref": 61.26886034334893, "enthalpy_of_reaction_abs_error": 0.39108150923857465 }, "000865": { "activation_energy_pred": 104.36924781440757, "activation_energy_ref": 99.77366970435833, "activation_energy_abs_error": 4.595578110049246, "enthalpy_of_reaction_pred": 55.65834415217978, "enthalpy_of_reaction_ref": 57.06078654516023, "enthalpy_of_reaction_abs_error": 1.402442392980447 }, "011319": { "activation_energy_pred": 100.00035492927418, "activation_energy_ref": 74.18231866523274, "activation_energy_abs_error": 25.81803626404144, "enthalpy_of_reaction_pred": 83.8985074404045, "enthalpy_of_reaction_ref": 68.70100842425018, "enthalpy_of_reaction_abs_error": 15.197499016154325 }, "008234": { "activation_energy_pred": 130.16598389626597, "activation_energy_ref": 109.15923851673142, "activation_energy_abs_error": 21.00674537953455, "enthalpy_of_reaction_pred": 91.79179071992985, "enthalpy_of_reaction_ref": 55.06031201744918, "enthalpy_of_reaction_abs_error": 36.73147870248067 }, "007872": { "activation_energy_pred": 98.97569190728245, "activation_energy_ref": 78.56451253095292, "activation_energy_abs_error": 20.411179376329528, "enthalpy_of_reaction_pred": 31.505572918831604, "enthalpy_of_reaction_ref": 29.96434053342091, "enthalpy_of_reaction_abs_error": 1.5412323854106944 }, "008006": { "activation_energy_pred": 85.68885272063198, "activation_energy_ref": 84.58429377753055, "activation_energy_abs_error": 1.1045589431014378, "enthalpy_of_reaction_pred": 0.04504013285622932, "enthalpy_of_reaction_ref": 0.973705599521054, "enthalpy_of_reaction_abs_error": 0.9286654666648246 }, "011917": { "activation_energy_pred": 65.80363407349796, "activation_energy_ref": 69.38483195399749, "activation_energy_abs_error": 3.5811978804995306, "enthalpy_of_reaction_pred": 12.11579573288327, "enthalpy_of_reaction_ref": 14.65118893206818, "enthalpy_of_reaction_abs_error": 2.5353931991849095 }, "005719": { "activation_energy_pred": 51.41331163237919, "activation_energy_ref": 64.10619954727008, "activation_energy_abs_error": 12.692887914890889, "enthalpy_of_reaction_pred": 45.78329502788256, "enthalpy_of_reaction_ref": 43.67775260988856, "enthalpy_of_reaction_abs_error": 2.105542417994002 }, "002964": { "activation_energy_pred": 105.72045179945417, "activation_energy_ref": 71.35356215905631, "activation_energy_abs_error": 34.36688964039786, "enthalpy_of_reaction_pred": 65.46583307723631, "enthalpy_of_reaction_ref": 54.18182514133514, "enthalpy_of_reaction_abs_error": 11.284007935901172 }, "002158": { "activation_energy_pred": 96.92636586324079, "activation_energy_ref": 86.73696162368287, "activation_energy_abs_error": 10.189404239557916, "enthalpy_of_reaction_pred": 38.058912246488035, "enthalpy_of_reaction_ref": 39.89150465815328, "enthalpy_of_reaction_abs_error": 1.832592411665246 }, "008462": { "activation_energy_pred": 95.41752141321194, "activation_energy_ref": 89.35106214406551, "activation_energy_abs_error": 6.066459269146435, "enthalpy_of_reaction_pred": 108.72688066627597, "enthalpy_of_reaction_ref": 72.895699140121, "enthalpy_of_reaction_abs_error": 35.83118152615498 }, "005973": { "activation_energy_pred": 74.4400795448164, "activation_energy_ref": 70.61240679307957, "activation_energy_abs_error": 3.827672751736827, "enthalpy_of_reaction_pred": 26.528638240444707, "enthalpy_of_reaction_ref": 28.83367354760412, "enthalpy_of_reaction_abs_error": 2.3050353071594145 }, "007618": { "activation_energy_pred": 83.97732767285197, "activation_energy_ref": 79.1995952053694, "activation_energy_abs_error": 4.777732467482565, "enthalpy_of_reaction_pred": 5.539936338813277, "enthalpy_of_reaction_ref": 6.120039686589735, "enthalpy_of_reaction_abs_error": 0.5801033477764577 }, "009782": { "activation_energy_pred": 114.23303690549801, "activation_energy_ref": 102.33349197506323, "activation_energy_abs_error": 11.899544930434786, "enthalpy_of_reaction_pred": 80.08135618254892, "enthalpy_of_reaction_ref": 80.09906969981967, "enthalpy_of_reaction_abs_error": 0.017713517270749435 }, "008650": { "activation_energy_pred": 90.01270547290915, "activation_energy_ref": 64.07817415942554, "activation_energy_abs_error": 25.934531313483603, "enthalpy_of_reaction_pred": -6.7560199254076, "enthalpy_of_reaction_ref": -3.304606963065453, "enthalpy_of_reaction_abs_error": 3.451412962342147 }, "001372": { "activation_energy_pred": 96.54352473412291, "activation_energy_ref": 104.12603647701326, "activation_energy_abs_error": 7.582511742890347, "enthalpy_of_reaction_pred": 121.47323825888452, "enthalpy_of_reaction_ref": 95.35967253014678, "enthalpy_of_reaction_abs_error": 26.11356572873774 }, "004600": { "activation_energy_pred": 91.00358839528053, "activation_energy_ref": 94.58147095146705, "activation_energy_abs_error": 3.5778825561865233, "enthalpy_of_reaction_pred": -15.505065728822956, "enthalpy_of_reaction_ref": -12.749211676360574, "enthalpy_of_reaction_abs_error": 2.7558540524623822 }, "007085": { "activation_energy_pred": 113.27593408271787, "activation_energy_ref": 79.48673097995925, "activation_energy_abs_error": 33.78920310275862, "enthalpy_of_reaction_pred": 71.29853027951322, "enthalpy_of_reaction_ref": 63.99079434690066, "enthalpy_of_reaction_abs_error": 7.307735932612559 }, "010032": { "activation_energy_pred": 97.73708825427457, "activation_energy_ref": 66.84982674085768, "activation_energy_abs_error": 30.887261513416888, "enthalpy_of_reaction_pred": 64.02454882647726, "enthalpy_of_reaction_ref": 49.880100514914375, "enthalpy_of_reaction_abs_error": 14.144448311562883 }, "009923": { "activation_energy_pred": 129.6480223686376, "activation_energy_ref": 128.51764221917256, "activation_energy_abs_error": 1.1303801494650543, "enthalpy_of_reaction_pred": 33.12701770092826, "enthalpy_of_reaction_ref": 34.469888136169175, "enthalpy_of_reaction_abs_error": 1.3428704352409113 }, "006157": { "activation_energy_pred": 113.55743491297471, "activation_energy_ref": 84.90800168144051, "activation_energy_abs_error": 28.649433231534204, "enthalpy_of_reaction_pred": -14.165121776924934, "enthalpy_of_reaction_ref": -15.504670246853493, "enthalpy_of_reaction_abs_error": 1.339548469928559 }, "003425": { "activation_energy_pred": 100.75477715427405, "activation_energy_ref": 95.20851629658137, "activation_energy_abs_error": 5.546260857692687, "enthalpy_of_reaction_pred": 47.7200207397982, "enthalpy_of_reaction_ref": 47.743658745341236, "enthalpy_of_reaction_abs_error": 0.023638005543034524 }, "010200": { "activation_energy_pred": 69.67708549741656, "activation_energy_ref": 60.24859711935278, "activation_energy_abs_error": 9.428488378063776, "enthalpy_of_reaction_pred": 34.56830195168732, "enthalpy_of_reaction_ref": 34.3332422428648, "enthalpy_of_reaction_abs_error": 0.2350597088225186 }, "006365": { "activation_energy_pred": 95.30492108111503, "activation_energy_ref": 73.62885608241777, "activation_energy_abs_error": 21.676064998697257, "enthalpy_of_reaction_pred": 9.25574729780783, "enthalpy_of_reaction_ref": 11.659376354073174, "enthalpy_of_reaction_abs_error": 2.403629056265345 }, "003617": { "activation_energy_pred": 113.90649594241404, "activation_energy_ref": 84.22497270416352, "activation_energy_abs_error": 29.68152323825052, "enthalpy_of_reaction_pred": 0.20268059775116853, "enthalpy_of_reaction_ref": -0.6331119810056407, "enthalpy_of_reaction_abs_error": 0.8357925787568092 }, "001140": { "activation_energy_pred": 168.7203376039397, "activation_energy_ref": 148.11172428980353, "activation_energy_abs_error": 20.608613314136164, "enthalpy_of_reaction_pred": 48.598303330130875, "enthalpy_of_reaction_ref": 51.80432298060623, "enthalpy_of_reaction_abs_error": 3.206019650475355 }, "000092": { "activation_energy_pred": 39.89429765957175, "activation_energy_ref": 75.2508496651717, "activation_energy_abs_error": 35.35655200559995, "enthalpy_of_reaction_pred": -8.7828259030357, "enthalpy_of_reaction_ref": -15.656007642450277, "enthalpy_of_reaction_abs_error": 6.873181739414576 }, "004432": { "activation_energy_pred": 93.79607663111528, "activation_energy_ref": 63.347467578802025, "activation_energy_abs_error": 30.44860905231326, "enthalpy_of_reaction_pred": 76.79342648549937, "enthalpy_of_reaction_ref": 38.23492382117547, "enthalpy_of_reaction_abs_error": 38.558502664323896 }, "006701": { "activation_energy_pred": 104.20034731624764, "activation_energy_ref": 90.49304149381351, "activation_energy_abs_error": 13.707305822434137, "enthalpy_of_reaction_pred": 75.50978269966436, "enthalpy_of_reaction_ref": 75.7325074710825, "enthalpy_of_reaction_abs_error": 0.22272477141814306 }, "010664": { "activation_energy_pred": 67.47011898842175, "activation_energy_ref": 53.87863497665967, "activation_energy_abs_error": 13.591484011762077, "enthalpy_of_reaction_pred": 32.406375575548736, "enthalpy_of_reaction_ref": 31.723303741659038, "enthalpy_of_reaction_abs_error": 0.6830718338896986 }, "009749": { "activation_energy_pred": 131.7423885455064, "activation_energy_ref": 99.75971044285689, "activation_energy_abs_error": 31.982678102649515, "enthalpy_of_reaction_pred": 74.81166064069839, "enthalpy_of_reaction_ref": 34.56030402769102, "enthalpy_of_reaction_abs_error": 40.251356613007374 }, "003273": { "activation_energy_pred": 95.95800300725386, "activation_energy_ref": 81.65852123536752, "activation_energy_abs_error": 14.299481771886349, "enthalpy_of_reaction_pred": 72.8411548291333, "enthalpy_of_reaction_ref": 51.3257282366103, "enthalpy_of_reaction_abs_error": 21.515426592523 }, "001524": { "activation_energy_pred": 128.07161771936808, "activation_energy_ref": 89.86809454025934, "activation_energy_abs_error": 38.20352317910874, "enthalpy_of_reaction_pred": 46.03101575846085, "enthalpy_of_reaction_ref": 11.07241097887163, "enthalpy_of_reaction_abs_error": 34.95860477958922 }, "004056": { "activation_energy_pred": 109.07594169577351, "activation_energy_ref": 92.65757184135146, "activation_energy_abs_error": 16.418369854422053, "enthalpy_of_reaction_pred": 60.93929972720798, "enthalpy_of_reaction_ref": 56.81772621863638, "enthalpy_of_reaction_abs_error": 4.1215735085716005 }, "005184": { "activation_energy_pred": 68.29210141269141, "activation_energy_ref": 51.9496231705416, "activation_energy_abs_error": 16.34247824214981, "enthalpy_of_reaction_pred": 24.299151665065438, "enthalpy_of_reaction_ref": 23.674615953408647, "enthalpy_of_reaction_abs_error": 0.6245357116567902 }, "001716": { "activation_energy_pred": 96.99392606248148, "activation_energy_ref": 75.79213197581703, "activation_energy_abs_error": 21.20179408666445, "enthalpy_of_reaction_pred": 5.517416272428818, "enthalpy_of_reaction_ref": 8.55457975808531, "enthalpy_of_reaction_abs_error": 3.0371634856564924 }, "004264": { "activation_energy_pred": 81.56768056610599, "activation_energy_ref": 83.08168618957279, "activation_energy_abs_error": 1.514005623466801, "enthalpy_of_reaction_pred": 45.163993201364065, "enthalpy_of_reaction_ref": 52.9406856186979, "enthalpy_of_reaction_abs_error": 7.776692417333834 }, "011584": { "activation_energy_pred": 103.93010651922668, "activation_energy_ref": 86.88292025926057, "activation_energy_abs_error": 17.04718625996611, "enthalpy_of_reaction_pred": 37.36079018752207, "enthalpy_of_reaction_ref": 30.39228095751605, "enthalpy_of_reaction_abs_error": 6.9685092300060205 }, "006533": { "activation_energy_pred": 32.81173677108018, "activation_energy_ref": 33.582873971347, "activation_energy_abs_error": 0.7711372002668213, "enthalpy_of_reaction_pred": 42.42780513156322, "enthalpy_of_reaction_ref": 32.03122721007094, "enthalpy_of_reaction_abs_error": 10.39657792149228 }, "010456": { "activation_energy_pred": 102.87166339758551, "activation_energy_ref": 94.22460726785357, "activation_energy_abs_error": 8.647056129731936, "enthalpy_of_reaction_pred": 29.83908800390782, "enthalpy_of_reaction_ref": 29.2855507589411, "enthalpy_of_reaction_abs_error": 0.5535372449667193 }, "002193": { "activation_energy_pred": 127.9364973208576, "activation_energy_ref": 84.73665966108092, "activation_energy_abs_error": 43.199837659776676, "enthalpy_of_reaction_pred": 15.977987123595085, "enthalpy_of_reaction_ref": 19.91891491075512, "enthalpy_of_reaction_abs_error": 3.9409277871600352 }, "003041": { "activation_energy_pred": 120.12203427377972, "activation_energy_ref": 113.01241148097324, "activation_energy_abs_error": 7.109622792806476, "enthalpy_of_reaction_pred": 49.9945474480337, "enthalpy_of_reaction_ref": 52.79458378549316, "enthalpy_of_reaction_abs_error": 2.80003633745946 }, "011742": { "activation_energy_pred": 87.28777743631508, "activation_energy_ref": 65.46302169232513, "activation_energy_abs_error": 21.824755743989954, "enthalpy_of_reaction_pred": -31.798333782266127, "enthalpy_of_reaction_ref": -31.90056110531441, "enthalpy_of_reaction_abs_error": 0.10222732304828241 }, "010690": { "activation_energy_pred": 135.50323963732808, "activation_energy_ref": 128.23110602988163, "activation_energy_abs_error": 7.272133607446449, "enthalpy_of_reaction_pred": 54.340920266724424, "enthalpy_of_reaction_ref": 52.57124011963606, "enthalpy_of_reaction_abs_error": 1.7696801470883656 }, "007627": { "activation_energy_pred": 122.41908104842878, "activation_energy_ref": 111.54684954095865, "activation_energy_abs_error": 10.872231507470133, "enthalpy_of_reaction_pred": 83.85346730754827, "enthalpy_of_reaction_ref": 60.863355641195085, "enthalpy_of_reaction_abs_error": 22.990111666353187 }, "002355": { "activation_energy_pred": 77.80682947431342, "activation_energy_ref": 78.173182702536, "activation_energy_abs_error": 0.36635322822257876, "enthalpy_of_reaction_pred": 73.46045665562269, "enthalpy_of_reaction_ref": 66.2872414883459, "enthalpy_of_reaction_abs_error": 7.173215167276794 }, "003287": { "activation_energy_pred": 110.34832544837263, "activation_energy_ref": 90.6306952300074, "activation_energy_abs_error": 19.71763021836523, "enthalpy_of_reaction_pred": 20.639640872104792, "enthalpy_of_reaction_ref": -13.345552984043024, "enthalpy_of_reaction_abs_error": 33.985193856147816 }, "000402": { "activation_energy_pred": 150.09624267622712, "activation_energy_ref": 104.59033310445375, "activation_energy_abs_error": 45.50590957177337, "enthalpy_of_reaction_pred": 101.22769854907528, "enthalpy_of_reaction_ref": 94.61210157032474, "enthalpy_of_reaction_abs_error": 6.6155969787505455 }, "005170": { "activation_energy_pred": 103.68238578864839, "activation_energy_ref": 88.2333943930571, "activation_energy_abs_error": 15.448991395591293, "enthalpy_of_reaction_pred": 51.39079156596563, "enthalpy_of_reaction_ref": 52.584802544122795, "enthalpy_of_reaction_abs_error": 1.1940109781571664 }, "000630": { "activation_energy_pred": 78.69637209782377, "activation_energy_ref": 56.55982554453658, "activation_energy_abs_error": 22.13654655328719, "enthalpy_of_reaction_pred": 52.944676148792496, "enthalpy_of_reaction_ref": 45.00240021175705, "enthalpy_of_reaction_abs_error": 7.942275937035447 }, "004290": { "activation_energy_pred": 92.29849221432232, "activation_energy_ref": 91.30883634791826, "activation_energy_abs_error": 0.989655866404064, "enthalpy_of_reaction_pred": 91.98321128447424, "enthalpy_of_reaction_ref": 72.97107708139811, "enthalpy_of_reaction_abs_error": 19.01213420307613 }, "005342": { "activation_energy_pred": 155.98524004450883, "activation_energy_ref": 109.52901941962773, "activation_energy_abs_error": 46.4562206248811, "enthalpy_of_reaction_pred": 75.12694157054648, "enthalpy_of_reaction_ref": 35.51284567872062, "enthalpy_of_reaction_abs_error": 39.614095891825855 }, "011570": { "activation_energy_pred": 85.82397311914247, "activation_energy_ref": 66.21264278827584, "activation_energy_abs_error": 19.611330330866622, "enthalpy_of_reaction_pred": 26.573678373271832, "enthalpy_of_reaction_ref": 29.175779401150066, "enthalpy_of_reaction_abs_error": 2.602101027878234 }, "007415": { "activation_energy_pred": 100.13547532781377, "activation_energy_ref": 87.1554298553383, "activation_energy_abs_error": 12.980045472475467, "enthalpy_of_reaction_pred": 22.148485322133638, "enthalpy_of_reaction_ref": 20.87842066164012, "enthalpy_of_reaction_abs_error": 1.2700646604935173 }, "003889": { "activation_energy_pred": 109.22232212749077, "activation_energy_ref": 98.74086413526675, "activation_energy_abs_error": 10.481457992224023, "enthalpy_of_reaction_pred": 82.15320229300414, "enthalpy_of_reaction_ref": 70.53501988030621, "enthalpy_of_reaction_abs_error": 11.618182412697934 }, "002167": { "activation_energy_pred": 106.55369425693061, "activation_energy_ref": 86.14643262230675, "activation_energy_abs_error": 20.407261634623865, "enthalpy_of_reaction_pred": 38.137732478935504, "enthalpy_of_reaction_ref": 36.549091003631474, "enthalpy_of_reaction_abs_error": 1.5886414753040299 }, "001386": { "activation_energy_pred": 78.04329017171403, "activation_energy_ref": 62.23585567055852, "activation_energy_abs_error": 15.807434501155512, "enthalpy_of_reaction_pred": -0.7656822582066525, "enthalpy_of_reaction_ref": 0.23195974712143652, "enthalpy_of_reaction_abs_error": 0.997642005328089 }, "000254": { "activation_energy_pred": 149.42064068367472, "activation_energy_ref": 143.43589214555686, "activation_energy_abs_error": 5.984748538117856, "enthalpy_of_reaction_pred": 78.33605103511945, "enthalpy_of_reaction_ref": 89.28356904731481, "enthalpy_of_reaction_abs_error": 10.94751801219536 }, "005726": { "activation_energy_pred": 102.17354133864865, "activation_energy_ref": 115.55862269509817, "activation_energy_abs_error": 13.385081356449518, "enthalpy_of_reaction_pred": 5.280955575028202, "enthalpy_of_reaction_ref": 6.848988613230176, "enthalpy_of_reaction_abs_error": 1.5680330382019747 }, "007071": { "activation_energy_pred": 128.74721971192048, "activation_energy_ref": 106.01149354243535, "activation_energy_abs_error": 22.735726169485133, "enthalpy_of_reaction_pred": 11.372633541119285, "enthalpy_of_reaction_ref": 9.713945700408658, "enthalpy_of_reaction_abs_error": 1.658687840710627 }, "008805": { "activation_energy_pred": 170.65706331588444, "activation_energy_ref": 83.32062459478038, "activation_energy_abs_error": 87.33643872110406, "enthalpy_of_reaction_pred": 164.86940624643466, "enthalpy_of_reaction_ref": 80.85485638992395, "enthalpy_of_reaction_abs_error": 84.01454985651071 }, "011114": { "activation_energy_pred": 82.27706265830784, "activation_energy_ref": 108.50300092998077, "activation_energy_abs_error": 26.22593827167293, "enthalpy_of_reaction_pred": 3.4906102948007174, "enthalpy_of_reaction_ref": 1.279717046651058, "enthalpy_of_reaction_abs_error": 2.2108932481496595 }, "008039": { "activation_energy_pred": 97.15156652740552, "activation_energy_ref": 81.66418206089293, "activation_energy_abs_error": 15.487384466512594, "enthalpy_of_reaction_pred": 62.8309853062965, "enthalpy_of_reaction_ref": 70.98116435352131, "enthalpy_of_reaction_abs_error": 8.15017904722481 }, "002503": { "activation_energy_pred": 112.8255327543593, "activation_energy_ref": 73.55694469160517, "activation_energy_abs_error": 39.268588062754134, "enthalpy_of_reaction_pred": 71.737671574665, "enthalpy_of_reaction_ref": 58.749508353474084, "enthalpy_of_reaction_abs_error": 12.988163221190916 }, "011928": { "activation_energy_pred": 85.9816135840374, "activation_energy_ref": 66.59106556302868, "activation_energy_abs_error": 19.390548021008726, "enthalpy_of_reaction_pred": 61.28836075667641, "enthalpy_of_reaction_ref": 55.23737591999816, "enthalpy_of_reaction_abs_error": 6.0509848366782535 }, "007243": { "activation_energy_pred": 102.89418346402817, "activation_energy_ref": 93.52252722918638, "activation_energy_abs_error": 9.371656234841794, "enthalpy_of_reaction_pred": 88.95426235126797, "enthalpy_of_reaction_ref": 83.01766353379935, "enthalpy_of_reaction_abs_error": 5.936598817468621 }, "006391": { "activation_energy_pred": 43.03584692487493, "activation_energy_ref": 50.20152804945246, "activation_energy_abs_error": 7.165681124577532, "enthalpy_of_reaction_pred": -25.920596447132993, "enthalpy_of_reaction_ref": -21.680383952509146, "enthalpy_of_reaction_abs_error": 4.240212494623847 }, "011326": { "activation_energy_pred": 111.0464475073386, "activation_energy_ref": 85.55702548232512, "activation_energy_abs_error": 25.489422025013482, "enthalpy_of_reaction_pred": -3.6482507597247604, "enthalpy_of_reaction_ref": -3.565693816373823, "enthalpy_of_reaction_abs_error": 0.08255694335093722 }, "002731": { "activation_energy_pred": 99.44861330205458, "activation_energy_ref": 86.99957194441231, "activation_energy_abs_error": 12.449041357642272, "enthalpy_of_reaction_pred": 105.8217920983443, "enthalpy_of_reaction_ref": 69.02685814342112, "enthalpy_of_reaction_abs_error": 36.79493395492318 }, "000066": { "activation_energy_pred": 110.15690488382825, "activation_energy_ref": 98.55061801613192, "activation_energy_abs_error": 11.606286867696326, "enthalpy_of_reaction_pred": 25.25625448784558, "enthalpy_of_reaction_ref": 25.72132732270984, "enthalpy_of_reaction_abs_error": 0.46507283486425877 }, "001988": { "activation_energy_pred": 129.9070031324227, "activation_energy_ref": 94.18765499338042, "activation_energy_abs_error": 35.71934813904227, "enthalpy_of_reaction_pred": 106.66629458902753, "enthalpy_of_reaction_ref": 69.97665663689259, "enthalpy_of_reaction_abs_error": 36.689637952134944 }, "005514": { "activation_energy_pred": 101.68935991064063, "activation_energy_ref": 121.41011933563277, "activation_energy_abs_error": 19.72075942499214, "enthalpy_of_reaction_pred": 36.786528493859805, "enthalpy_of_reaction_ref": 38.477766150957905, "enthalpy_of_reaction_abs_error": 1.6912376570980996 }, "005974": { "activation_energy_pred": 86.6009154105559, "activation_energy_ref": 66.34504747070605, "activation_energy_abs_error": 20.25586793984985, "enthalpy_of_reaction_pred": 4.74047398098628, "enthalpy_of_reaction_ref": 7.778641668759519, "enthalpy_of_reaction_abs_error": 3.038167687773239 }, "005148": { "activation_energy_pred": 70.62292828696081, "activation_energy_ref": 57.325186899339315, "activation_energy_abs_error": 13.2977413876215, "enthalpy_of_reaction_pred": 7.386581785103772, "enthalpy_of_reaction_ref": 8.719754301855573, "enthalpy_of_reaction_abs_error": 1.3331725167518016 }, "009785": { "activation_energy_pred": 111.60944916776498, "activation_energy_ref": 94.1439231694676, "activation_energy_abs_error": 17.46552599829738, "enthalpy_of_reaction_pred": -0.9908829224004876, "enthalpy_of_reaction_ref": -2.5741108491201885, "enthalpy_of_reaction_abs_error": 1.583227926719701 }, "008657": { "activation_energy_pred": 140.4126141164743, "activation_energy_ref": 118.47793345866376, "activation_energy_abs_error": 21.93468065781053, "enthalpy_of_reaction_pred": 109.74028365509002, "enthalpy_of_reaction_ref": 81.7114999757905, "enthalpy_of_reaction_abs_error": 28.028783679299522 }, "002963": { "activation_energy_pred": 92.0057313508878, "activation_energy_ref": 82.0081573278294, "activation_energy_abs_error": 9.997574023058405, "enthalpy_of_reaction_pred": 67.85296011753962, "enthalpy_of_reaction_ref": 34.37883557358873, "enthalpy_of_reaction_abs_error": 33.47412454395089 }, "011548": { "activation_energy_pred": 97.69204812144744, "activation_energy_ref": 69.26564067532308, "activation_energy_abs_error": 28.426407446124358, "enthalpy_of_reaction_pred": 82.1757223594177, "enthalpy_of_reaction_ref": 58.69052710864344, "enthalpy_of_reaction_abs_error": 23.485195250774268 }, "008465": { "activation_energy_pred": 84.72048986464506, "activation_energy_ref": 90.5923317494453, "activation_energy_abs_error": 5.871841884800233, "enthalpy_of_reaction_pred": 84.0223678056791, "enthalpy_of_reaction_ref": 77.70661091408692, "enthalpy_of_reaction_abs_error": 6.315756891592173 }, "000608": { "activation_energy_pred": 72.69477439741604, "activation_energy_ref": 70.47372726717731, "activation_energy_abs_error": 2.2210471302387305, "enthalpy_of_reaction_pred": 57.11088843611651, "enthalpy_of_reaction_ref": 43.83133711680421, "enthalpy_of_reaction_abs_error": 13.279551319312304 }, "007049": { "activation_energy_pred": 93.99875722889556, "activation_energy_ref": 90.45284173227265, "activation_energy_abs_error": 3.5459154966229107, "enthalpy_of_reaction_pred": -5.832697202276904, "enthalpy_of_reaction_ref": -4.190663297486026, "enthalpy_of_reaction_abs_error": 1.6420339047908783 }, "008001": { "activation_energy_pred": 99.69633403266198, "activation_energy_ref": 91.15586648654426, "activation_energy_abs_error": 8.540467546117725, "enthalpy_of_reaction_pred": 67.24491832425701, "enthalpy_of_reaction_ref": 52.95690002365154, "enthalpy_of_reaction_abs_error": 14.288018300605472 }, "007875": { "activation_energy_pred": 108.73814069951186, "activation_energy_ref": 73.04312658708659, "activation_energy_abs_error": 35.69501411242527, "enthalpy_of_reaction_pred": 46.14361609055777, "enthalpy_of_reaction_ref": 47.34380928383325, "enthalpy_of_reaction_abs_error": 1.2001931932754815 }, "011910": { "activation_energy_pred": 68.83258300670423, "activation_energy_ref": 47.23725592001574, "activation_energy_abs_error": 21.595327086688485, "enthalpy_of_reaction_pred": -1.6214447821257636, "enthalpy_of_reaction_ref": -0.10902550010359846, "enthalpy_of_reaction_abs_error": 1.5124192820221651 }, "000862": { "activation_energy_pred": 103.52474532369524, "activation_energy_ref": 84.90864324712311, "activation_energy_abs_error": 18.616102076572133, "enthalpy_of_reaction_pred": 53.16987681298633, "enthalpy_of_reaction_ref": 50.93683314486407, "enthalpy_of_reaction_abs_error": 2.2330436681222636 }, "008233": { "activation_energy_pred": 82.31084275792819, "activation_energy_ref": 86.33563550692634, "activation_energy_abs_error": 4.024792748998152, "enthalpy_of_reaction_pred": 16.372088285919745, "enthalpy_of_reaction_ref": 17.27305889801937, "enthalpy_of_reaction_abs_error": 0.900970612099627 }, "002709": { "activation_energy_pred": 54.825101694703335, "activation_energy_ref": 58.503214156924514, "activation_energy_abs_error": 3.678112462221179, "enthalpy_of_reaction_pred": -17.464311507181264, "enthalpy_of_reaction_ref": -26.160987615323393, "enthalpy_of_reaction_abs_error": 8.696676108142128 }, "010836": { "activation_energy_pred": 113.45609461405547, "activation_energy_ref": 132.09050796666997, "activation_energy_abs_error": 18.6344133526145, "enthalpy_of_reaction_pred": 93.75103649828816, "enthalpy_of_reaction_ref": 97.94863533577882, "enthalpy_of_reaction_abs_error": 4.197598837490659 }, "007881": { "activation_energy_pred": 97.89472871922771, "activation_energy_ref": 95.73440197258606, "activation_energy_abs_error": 2.1603267466416582, "enthalpy_of_reaction_pred": 89.71994460947462, "enthalpy_of_reaction_ref": 89.98068818458705, "enthalpy_of_reaction_abs_error": 0.2607435751124285 }, "006953": { "activation_energy_pred": 90.05774560573627, "activation_energy_ref": 61.12160502225743, "activation_energy_abs_error": 28.936140583478846, "enthalpy_of_reaction_pred": 20.358140041906154, "enthalpy_of_reaction_ref": 20.338117955980124, "enthalpy_of_reaction_abs_error": 0.02002208592602983 }, "009127": { "activation_energy_pred": 99.6175138001854, "activation_energy_ref": 79.85082206636434, "activation_energy_abs_error": 19.766691733821062, "enthalpy_of_reaction_pred": 71.34357041234034, "enthalpy_of_reaction_ref": 51.51013155246619, "enthalpy_of_reaction_abs_error": 19.83343885987415 }, "000298": { "activation_energy_pred": 102.87166339758551, "activation_energy_ref": 92.37006935020327, "activation_energy_abs_error": 10.501594047382241, "enthalpy_of_reaction_pred": 19.25465678740875, "enthalpy_of_reaction_ref": 19.581564198306296, "enthalpy_of_reaction_abs_error": 0.3269074108975474 }, "004638": { "activation_energy_pred": 112.24001102749025, "activation_energy_ref": 124.68498906507739, "activation_energy_abs_error": 12.444978037587134, "enthalpy_of_reaction_pred": 106.47487402448314, "enthalpy_of_reaction_ref": 99.92772057632101, "enthalpy_of_reaction_abs_error": 6.547153448162135 }, "001178": { "activation_energy_pred": 69.11408383693197, "activation_energy_ref": 53.45312426914461, "activation_energy_abs_error": 15.660959567787359, "enthalpy_of_reaction_pred": 13.489519784401637, "enthalpy_of_reaction_ref": 16.72757905119215, "enthalpy_of_reaction_abs_error": 3.238059266790515 }, "001944": { "activation_energy_pred": 79.42827425641008, "activation_energy_ref": 68.68366186672938, "activation_energy_abs_error": 10.744612389680697, "enthalpy_of_reaction_pred": 11.462713806773536, "enthalpy_of_reaction_ref": 12.841874553763773, "enthalpy_of_reaction_abs_error": 1.3791607469902374 }, "000896": { "activation_energy_pred": 98.91939174121944, "activation_energy_ref": 107.13594341557473, "activation_energy_abs_error": 8.216551674355287, "enthalpy_of_reaction_pred": 29.92916826956207, "enthalpy_of_reaction_ref": 23.867320403514896, "enthalpy_of_reaction_abs_error": 6.061847866047174 }, "010238": { "activation_energy_pred": 111.27164817153243, "activation_energy_ref": 114.58290793586639, "activation_energy_abs_error": 3.311259764333954, "enthalpy_of_reaction_pred": 70.10496675936156, "enthalpy_of_reaction_ref": 63.85743202231242, "enthalpy_of_reaction_abs_error": 6.247534737049136 }, "009315": { "activation_energy_pred": 85.08081092734938, "activation_energy_ref": 93.34448529037763, "activation_energy_abs_error": 8.263674363028258, "enthalpy_of_reaction_pred": 91.4539897236682, "enthalpy_of_reaction_ref": 73.64498866011854, "enthalpy_of_reaction_abs_error": 17.80900106354966 }, "004852": { "activation_energy_pred": 76.45562548923772, "activation_energy_ref": 76.17665985284839, "activation_energy_abs_error": 0.27896563638933003, "enthalpy_of_reaction_pred": 6.958700523187872, "enthalpy_of_reaction_ref": 7.948437882325379, "enthalpy_of_reaction_abs_error": 0.9897373591375072 }, "005980": { "activation_energy_pred": 91.510289889673, "activation_energy_ref": 85.82875853547012, "activation_energy_abs_error": 5.681531354202889, "enthalpy_of_reaction_pred": 14.086301544477465, "enthalpy_of_reaction_ref": 13.574666536529548, "enthalpy_of_reaction_abs_error": 0.5116350079479162 }, "006739": { "activation_energy_pred": 133.49895372611354, "activation_energy_ref": 169.3781053678831, "activation_energy_abs_error": 35.87915164176957, "enthalpy_of_reaction_pred": 32.81173677108018, "enthalpy_of_reaction_ref": 33.77440504159313, "enthalpy_of_reaction_abs_error": 0.9626682705129497 }, "002399": { "activation_energy_pred": 26.461078041174915, "activation_energy_ref": 22.230928177101305, "activation_energy_abs_error": 4.23014986407361, "enthalpy_of_reaction_pred": -18.35385413072072, "enthalpy_of_reaction_ref": -19.28002551299869, "enthalpy_of_reaction_abs_error": 0.9261713822779711 }, "009771": { "activation_energy_pred": 111.36172843721579, "activation_energy_ref": 80.89620543492492, "activation_energy_abs_error": 30.465523002290865, "enthalpy_of_reaction_pred": 51.32323136672494, "enthalpy_of_reaction_ref": 33.76776128524216, "enthalpy_of_reaction_abs_error": 17.55547008148278 }, "002997": { "activation_energy_pred": 125.7858309779549, "activation_energy_ref": 126.66437538465834, "activation_energy_abs_error": 0.8785444067034405, "enthalpy_of_reaction_pred": 88.18858009303221, "enthalpy_of_reaction_ref": 91.58657479204703, "enthalpy_of_reaction_abs_error": 3.3979946990148164 }, "003845": { "activation_energy_pred": 104.76334897670313, "activation_energy_ref": 82.34840198836173, "activation_energy_abs_error": 22.4149469883414, "enthalpy_of_reaction_pred": 14.288982142228633, "enthalpy_of_reaction_ref": 16.564749635726912, "enthalpy_of_reaction_abs_error": 2.275767493498279 }, "009543": { "activation_energy_pred": 106.94779541925527, "activation_energy_ref": 92.69315551783075, "activation_energy_abs_error": 14.254639901424525, "enthalpy_of_reaction_pred": 109.5150829909253, "enthalpy_of_reaction_ref": 79.23268070392078, "enthalpy_of_reaction_abs_error": 30.282402287004516 }, "003079": { "activation_energy_pred": 73.19021585860173, "activation_energy_ref": 58.25451697577955, "activation_energy_abs_error": 14.93569888282218, "enthalpy_of_reaction_pred": 55.174162724171765, "enthalpy_of_reaction_ref": 55.07260894367937, "enthalpy_of_reaction_abs_error": 0.10155378049239516 }, "008491": { "activation_energy_pred": 79.81111538552796, "activation_energy_ref": 77.52547547919676, "activation_energy_abs_error": 2.2856399063311983, "enthalpy_of_reaction_pred": 24.83963325910736, "enthalpy_of_reaction_ref": 26.39198978303466, "enthalpy_of_reaction_abs_error": 1.5523565239273012 }, "007244": { "activation_energy_pred": 120.54991553575383, "activation_energy_ref": 95.2440904348623, "activation_energy_abs_error": 25.305825100891525, "enthalpy_of_reaction_pred": 47.26961941146874, "enthalpy_of_reaction_ref": 47.32248990124208, "enthalpy_of_reaction_abs_error": 0.05287048977334052 }, "011321": { "activation_energy_pred": 108.72688066627597, "activation_energy_ref": 113.87353899836307, "activation_energy_abs_error": 5.1466583320870996, "enthalpy_of_reaction_pred": 40.33343895469443, "enthalpy_of_reaction_ref": 36.91828072987846, "enthalpy_of_reaction_abs_error": 3.4151582248159684 }, "006396": { "activation_energy_pred": 85.8014530526998, "activation_energy_ref": 83.07303226948716, "activation_energy_abs_error": 2.7284207832126413, "enthalpy_of_reaction_pred": 27.51952116281609, "enthalpy_of_reaction_ref": 27.468432986875996, "enthalpy_of_reaction_abs_error": 0.051088175940094516 }, "002736": { "activation_energy_pred": 81.78162119709305, "activation_energy_ref": 83.16857930578408, "activation_energy_abs_error": 1.386958108691033, "enthalpy_of_reaction_pred": 3.4230500955309253, "enthalpy_of_reaction_ref": -4.807679159013787, "enthalpy_of_reaction_abs_error": 8.230729254544713 }, "000061": { "activation_energy_pred": 109.03090156291728, "activation_energy_ref": 92.81267172086518, "activation_energy_abs_error": 16.218229842052097, "enthalpy_of_reaction_pred": 60.78165926228394, "enthalpy_of_reaction_ref": 78.88080082589295, "enthalpy_of_reaction_abs_error": 18.09914156360901 }, "005513": { "activation_energy_pred": 101.0925781505648, "activation_energy_ref": 79.37833280107589, "activation_energy_abs_error": 21.71424534948892, "enthalpy_of_reaction_pred": 91.43146965722553, "enthalpy_of_reaction_ref": 71.11956419848138, "enthalpy_of_reaction_abs_error": 20.31190545874415 }, "001381": { "activation_energy_pred": 109.8754040536005, "activation_energy_ref": 89.88798909992329, "activation_energy_abs_error": 19.987414953677217, "enthalpy_of_reaction_pred": 30.683590494591044, "enthalpy_of_reaction_ref": 29.83541790090385, "enthalpy_of_reaction_abs_error": 0.8481725936871953 }, "000253": { "activation_energy_pred": 122.59924157979549, "activation_energy_ref": 112.46707100389176, "activation_energy_abs_error": 10.132170575903729, "enthalpy_of_reaction_pred": 46.4926771200262, "enthalpy_of_reaction_ref": 35.57131663284963, "enthalpy_of_reaction_abs_error": 10.921360487176571 }, "005721": { "activation_energy_pred": 75.59986296534771, "activation_energy_ref": 68.96444988125586, "activation_energy_abs_error": 6.6354130840918515, "enthalpy_of_reaction_pred": 35.018703280045884, "enthalpy_of_reaction_ref": 37.195769613434095, "enthalpy_of_reaction_abs_error": 2.177066333388211 }, "008802": { "activation_energy_pred": 103.45718512445455, "activation_energy_ref": 92.50563517428236, "activation_energy_abs_error": 10.951549950172193, "enthalpy_of_reaction_pred": 63.393986966781085, "enthalpy_of_reaction_ref": 61.24103425251087, "enthalpy_of_reaction_abs_error": 2.1529527142702136 }, "007076": { "activation_energy_pred": 103.52474532372435, "activation_energy_ref": 75.4888596701785, "activation_energy_abs_error": 28.035885653545847, "enthalpy_of_reaction_pred": 78.1896706034313, "enthalpy_of_reaction_ref": 40.369780125358375, "enthalpy_of_reaction_abs_error": 37.81989047807292 }, "011113": { "activation_energy_pred": 93.64969619942713, "activation_energy_ref": 78.70238156567211, "activation_energy_abs_error": 14.947314633755013, "enthalpy_of_reaction_pred": 58.76611331789172, "enthalpy_of_reaction_ref": 56.03346076505841, "enthalpy_of_reaction_abs_error": 2.732652552833315 }, "006998": { "activation_energy_pred": 128.9724203760852, "activation_energy_ref": 84.39350398420356, "activation_energy_abs_error": 44.57891639188165, "enthalpy_of_reaction_pred": 114.69469826706336, "enthalpy_of_reaction_ref": 56.963121601671446, "enthalpy_of_reaction_abs_error": 57.73157666539191 }, "002504": { "activation_energy_pred": 102.87166339758551, "activation_energy_ref": 81.47434143844293, "activation_energy_abs_error": 21.397321959142573, "enthalpy_of_reaction_pred": 72.08673260413343, "enthalpy_of_reaction_ref": 71.64112206737627, "enthalpy_of_reaction_abs_error": 0.4456105367571581 }, "000637": { "activation_energy_pred": 169.86886099123512, "activation_energy_ref": 113.02468286748626, "activation_energy_abs_error": 56.84417812374886, "enthalpy_of_reaction_pred": 71.52373094367795, "enthalpy_of_reaction_ref": 59.43342557037249, "enthalpy_of_reaction_abs_error": 12.090305373305455 }, "004297": { "activation_energy_pred": 63.078706036903895, "activation_energy_ref": 75.25542515036068, "activation_energy_abs_error": 12.176719113456784, "enthalpy_of_reaction_pred": 39.83799749350874, "enthalpy_of_reaction_ref": 65.71604398236377, "enthalpy_of_reaction_abs_error": 25.878046488855034 }, "005345": { "activation_energy_pred": 85.75641291987267, "activation_energy_ref": 87.60956754401559, "activation_energy_abs_error": 1.8531546241429169, "enthalpy_of_reaction_pred": 27.992442557617323, "enthalpy_of_reaction_ref": 28.396780446229968, "enthalpy_of_reaction_abs_error": 0.40433788861264475 }, "011577": { "activation_energy_pred": 96.70116519904695, "activation_energy_ref": 98.29601572005777, "activation_energy_abs_error": 1.5948505210108124, "enthalpy_of_reaction_pred": 27.56456129567232, "enthalpy_of_reaction_ref": 28.12014328117948, "enthalpy_of_reaction_abs_error": 0.5555819855071604 }, "007412": { "activation_energy_pred": 122.05875998575357, "activation_energy_ref": 99.81590159243206, "activation_energy_abs_error": 22.242858393321512, "enthalpy_of_reaction_pred": 19.727578182180878, "enthalpy_of_reaction_ref": 21.3893926969904, "enthalpy_of_reaction_abs_error": 1.661814514809521 }, "002160": { "activation_energy_pred": 75.93766396160936, "activation_energy_ref": 72.89443960317294, "activation_energy_abs_error": 3.0432243584364187, "enthalpy_of_reaction_pred": 11.260033209022367, "enthalpy_of_reaction_ref": 11.472899872489506, "enthalpy_of_reaction_abs_error": 0.212866663467139 }, "009588": { "activation_energy_pred": 88.3237004915427, "activation_energy_ref": 65.24140976430499, "activation_energy_abs_error": 23.082290727237705, "enthalpy_of_reaction_pred": 8.51258510601474, "enthalpy_of_reaction_ref": 8.152506465907209, "enthalpy_of_reaction_abs_error": 0.3600786401075311 }, "011745": { "activation_energy_pred": 85.71137278704555, "activation_energy_ref": 57.71910451402073, "activation_energy_abs_error": 27.99226827302482, "enthalpy_of_reaction_pred": 64.92535148319439, "enthalpy_of_reaction_ref": 25.281897075125016, "enthalpy_of_reaction_abs_error": 39.643454408069374 }, "007620": { "activation_energy_pred": 121.54079845812521, "activation_energy_ref": 114.9422183415154, "activation_energy_abs_error": 6.59858011660981, "enthalpy_of_reaction_pred": 85.5537323221215, "enthalpy_of_reaction_ref": 66.50665179942735, "enthalpy_of_reaction_abs_error": 19.04708052269416 }, "010697": { "activation_energy_pred": 125.2340893507062, "activation_energy_ref": 98.73800520211807, "activation_energy_abs_error": 26.496084148588125, "enthalpy_of_reaction_pred": -6.89114032391808, "enthalpy_of_reaction_ref": -9.722534798784181, "enthalpy_of_reaction_abs_error": 2.8313944748661015 }, "002352": { "activation_energy_pred": 96.6110849333636, "activation_energy_ref": 76.90116036494146, "activation_energy_abs_error": 19.70992456842214, "enthalpy_of_reaction_pred": 77.85186960714054, "enthalpy_of_reaction_ref": 39.260494708345504, "enthalpy_of_reaction_abs_error": 38.59137489879504 }, "003280": { "activation_energy_pred": 107.34189658155083, "activation_energy_ref": 82.73528942640405, "activation_energy_abs_error": 24.606607155146776, "enthalpy_of_reaction_pred": 85.84649318555603, "enthalpy_of_reaction_ref": 51.47986752461293, "enthalpy_of_reaction_abs_error": 34.3666256609431 }, "008668": { "activation_energy_pred": 92.39983251318336, "activation_energy_ref": 109.06105129717616, "activation_energy_abs_error": 16.66121878399281, "enthalpy_of_reaction_pred": 11.98067533437279, "enthalpy_of_reaction_ref": 12.775100520055275, "enthalpy_of_reaction_abs_error": 0.7944251856824849 }, "000405": { "activation_energy_pred": 118.20782862827764, "activation_energy_ref": 166.51115411845967, "activation_energy_abs_error": 48.30332549018203, "enthalpy_of_reaction_pred": 105.43895096925553, "enthalpy_of_reaction_ref": 86.76328482935787, "enthalpy_of_reaction_abs_error": 18.675666139897658 }, "004899": { "activation_energy_pred": 109.5713831569592, "activation_energy_ref": 95.34112680211547, "activation_energy_abs_error": 14.230256354843732, "enthalpy_of_reaction_pred": 103.74994598788908, "enthalpy_of_reaction_ref": 71.58506633431534, "enthalpy_of_reaction_abs_error": 32.164879653573735 }, "005177": { "activation_energy_pred": 150.38900353963254, "activation_energy_ref": 96.32544333543046, "activation_energy_abs_error": 54.063560204202076, "enthalpy_of_reaction_pred": 48.48570299803396, "enthalpy_of_reaction_ref": 51.26938290800899, "enthalpy_of_reaction_abs_error": 2.783679909975035 }, "001711": { "activation_energy_pred": 128.3643785828026, "activation_energy_ref": 96.1019560326531, "activation_energy_abs_error": 32.262422550149495, "enthalpy_of_reaction_pred": 77.99825003888691, "enthalpy_of_reaction_ref": 74.75720931531396, "enthalpy_of_reaction_abs_error": 3.241040723572951 }, "004263": { "activation_energy_pred": 109.74028365509002, "activation_energy_ref": 79.48588936429587, "activation_energy_abs_error": 30.254394290794153, "enthalpy_of_reaction_pred": 21.979584824002814, "enthalpy_of_reaction_ref": 22.06107925271499, "enthalpy_of_reaction_abs_error": 0.08149442871217616 }, "006534": { "activation_energy_pred": 109.28988232673146, "activation_energy_ref": 89.64908094063867, "activation_energy_abs_error": 19.64080138609279, "enthalpy_of_reaction_pred": -15.921686957561178, "enthalpy_of_reaction_ref": -14.993076161365025, "enthalpy_of_reaction_abs_error": 0.9286107961961534 }, "011583": { "activation_energy_pred": 113.16333375062095, "activation_energy_ref": 107.48339972845861, "activation_energy_abs_error": 5.679934022162342, "enthalpy_of_reaction_pred": 87.5805382997496, "enthalpy_of_reaction_ref": 77.25332764230552, "enthalpy_of_reaction_abs_error": 10.327210657444084 }, "010451": { "activation_energy_pred": 117.19442563946359, "activation_energy_ref": 100.33309996480239, "activation_energy_abs_error": 16.861325674661202, "enthalpy_of_reaction_pred": 19.772618315037107, "enthalpy_of_reaction_ref": 18.969649800274055, "enthalpy_of_reaction_abs_error": 0.8029685147630516 }, "002194": { "activation_energy_pred": 155.96271997812437, "activation_energy_ref": 121.29036718900898, "activation_energy_abs_error": 34.67235278911539, "enthalpy_of_reaction_pred": 40.38973912075744, "enthalpy_of_reaction_ref": 5.6626598448783625, "enthalpy_of_reaction_abs_error": 34.72707927587908 }, "003046": { "activation_energy_pred": 116.00086211928283, "activation_energy_ref": 93.81931899377378, "activation_energy_abs_error": 22.18154312550905, "enthalpy_of_reaction_pred": 99.42609323561192, "enthalpy_of_reaction_ref": 76.54197633976582, "enthalpy_of_reaction_abs_error": 22.88411689584609 }, "006706": { "activation_energy_pred": 127.89145718803047, "activation_energy_ref": 64.54275542515097, "activation_energy_abs_error": 63.3487017628795, "enthalpy_of_reaction_pred": 105.41643090281286, "enthalpy_of_reaction_ref": 26.452444231777918, "enthalpy_of_reaction_abs_error": 78.96398667103495 }, "010663": { "activation_energy_pred": 130.43622469325783, "activation_energy_ref": 110.82725659199059, "activation_energy_abs_error": 19.608968101267237, "enthalpy_of_reaction_pred": 23.555989473243244, "enthalpy_of_reaction_ref": 23.580896287370706, "enthalpy_of_reaction_abs_error": 0.024906814127461985 }, "003274": { "activation_energy_pred": 94.82073965313612, "activation_energy_ref": 71.79846956019173, "activation_energy_abs_error": 23.02227009294438, "enthalpy_of_reaction_pred": 63.77682809586986, "enthalpy_of_reaction_ref": 41.27481385154533, "enthalpy_of_reaction_abs_error": 22.502014244324528 }, "001523": { "activation_energy_pred": 170.8710039468424, "activation_energy_ref": 131.17459027722361, "activation_energy_abs_error": 39.69641366961878, "enthalpy_of_reaction_pred": 159.77987123595085, "enthalpy_of_reaction_ref": 128.77931152679957, "enthalpy_of_reaction_abs_error": 31.000559709151275 }, "004051": { "activation_energy_pred": 152.04422842137865, "activation_energy_ref": 106.36537348132697, "activation_energy_abs_error": 45.67885494005168, "enthalpy_of_reaction_pred": 19.53615761763649, "enthalpy_of_reaction_ref": 6.84382088467828, "enthalpy_of_reaction_abs_error": 12.69233673295821 }, "005183": { "activation_energy_pred": 77.58162881011958, "activation_energy_ref": 67.31300828396343, "activation_energy_abs_error": 10.268620526156155, "enthalpy_of_reaction_pred": 32.24873511062469, "enthalpy_of_reaction_ref": 31.928400248405524, "enthalpy_of_reaction_abs_error": 0.32033486221916974 }, "010207": { "activation_energy_pred": 65.15055214738823, "activation_energy_ref": 64.43153452049592, "activation_energy_abs_error": 0.7190176268923096, "enthalpy_of_reaction_pred": 3.4680902283871546, "enthalpy_of_reaction_ref": 5.007663409021916, "enthalpy_of_reaction_abs_error": 1.5395731806347612 }, "006362": { "activation_energy_pred": 115.2802199939033, "activation_energy_ref": 109.6257028755208, "activation_energy_abs_error": 5.6545171183825005, "enthalpy_of_reaction_pred": 16.552248817228246, "enthalpy_of_reaction_ref": 17.53584291340667, "enthalpy_of_reaction_abs_error": 0.9835940961784218 }, "003610": { "activation_energy_pred": 90.47436683444539, "activation_energy_ref": 71.46881368238246, "activation_energy_abs_error": 19.00555315206293, "enthalpy_of_reaction_pred": 71.44491071120137, "enthalpy_of_reaction_ref": 53.8163278689608, "enthalpy_of_reaction_abs_error": 17.628582842240576 }, "001147": { "activation_energy_pred": 75.9714440612297, "activation_energy_ref": 74.5877501370851, "activation_energy_abs_error": 1.383693924144609, "enthalpy_of_reaction_pred": 7.668082615331514, "enthalpy_of_reaction_ref": 8.957031689555151, "enthalpy_of_reaction_abs_error": 1.2889490742236376 }, "000095": { "activation_energy_pred": 78.39235120118246, "activation_energy_ref": 59.796803366800305, "activation_energy_abs_error": 18.59554783438216, "enthalpy_of_reaction_pred": -11.620354271697579, "enthalpy_of_reaction_ref": -11.180392742477125, "enthalpy_of_reaction_abs_error": 0.4399615292204544 }, "004435": { "activation_energy_pred": 76.39932532320381, "activation_energy_ref": 91.17299266270129, "activation_energy_abs_error": 14.773667339497479, "enthalpy_of_reaction_pred": 50.59132920810953, "enthalpy_of_reaction_ref": 49.33316152027692, "enthalpy_of_reaction_abs_error": 1.2581676878326107 }, "001375": { "activation_energy_pred": 79.42827425641008, "activation_energy_ref": 55.52659107267391, "activation_energy_abs_error": 23.901683183736168, "enthalpy_of_reaction_pred": -16.664849149354268, "enthalpy_of_reaction_ref": -17.567566779238405, "enthalpy_of_reaction_abs_error": 0.9027176298841368 }, "004607": { "activation_energy_pred": 63.551627431676025, "activation_energy_ref": 51.8952911432425, "activation_energy_abs_error": 11.656336288433522, "enthalpy_of_reaction_pred": 9.548508161242353, "enthalpy_of_reaction_ref": 6.817569466045825, "enthalpy_of_reaction_abs_error": 2.730938695196528 }, "010035": { "activation_energy_pred": 104.85342924235738, "activation_energy_ref": 90.1453578970104, "activation_energy_abs_error": 14.70807134534698, "enthalpy_of_reaction_pred": 87.1526570377755, "enthalpy_of_reaction_ref": 83.13135720218997, "enthalpy_of_reaction_abs_error": 4.021299835585523 }, "007082": { "activation_energy_pred": 111.49684883569716, "activation_energy_ref": 71.85554405485163, "activation_energy_abs_error": 39.64130478084553, "enthalpy_of_reaction_pred": 100.12421529457788, "enthalpy_of_reaction_ref": 64.18128142962814, "enthalpy_of_reaction_abs_error": 35.94293386494974 }, "006150": { "activation_energy_pred": 114.94241899767076, "activation_energy_ref": 100.26236025965773, "activation_energy_abs_error": 14.680058738013031, "enthalpy_of_reaction_pred": 22.902907547162613, "enthalpy_of_reaction_ref": 23.01818176789675, "enthalpy_of_reaction_abs_error": 0.11527422073413618 }, "009924": { "activation_energy_pred": 112.73545248870505, "activation_energy_ref": 91.1900744739687, "activation_energy_abs_error": 21.545378014736343, "enthalpy_of_reaction_pred": 97.33172705874313, "enthalpy_of_reaction_ref": 67.19912736673723, "enthalpy_of_reaction_abs_error": 30.132599692005897 }, "003422": { "activation_energy_pred": 82.94140461762436, "activation_energy_ref": 77.2775869066827, "activation_energy_abs_error": 5.663817710941657, "enthalpy_of_reaction_pred": 47.76506087265443, "enthalpy_of_reaction_ref": 47.8378762146167, "enthalpy_of_reaction_abs_error": 0.07281534196226858 }, "010809": { "activation_energy_pred": 96.72368526546052, "activation_energy_ref": 87.5385079344851, "activation_energy_abs_error": 9.18517733097542, "enthalpy_of_reaction_pred": 67.47011898842175, "enthalpy_of_reaction_ref": 59.721982089133235, "enthalpy_of_reaction_abs_error": 7.748136899288511 }, "009118": { "activation_energy_pred": 77.04114721610676, "activation_energy_ref": 61.43781462754123, "activation_energy_abs_error": 15.603332588565536, "enthalpy_of_reaction_pred": 3.2654096306068823, "enthalpy_of_reaction_ref": 2.304866184713319, "enthalpy_of_reaction_abs_error": 0.9605434458935633 }, "003482": { "activation_energy_pred": 125.80835104436846, "activation_energy_ref": 111.57906713121338, "activation_energy_abs_error": 14.229283913155086, "enthalpy_of_reaction_pred": 18.43267436316819, "enthalpy_of_reaction_ref": 18.896651249408023, "enthalpy_of_reaction_abs_error": 0.46397688623983413 }, "002550": { "activation_energy_pred": 93.85237679714919, "activation_energy_ref": 84.56662524488638, "activation_energy_abs_error": 9.28575155226281, "enthalpy_of_reaction_pred": 59.40793521076557, "enthalpy_of_reaction_ref": 59.14535173185868, "enthalpy_of_reaction_abs_error": 0.2625834789068904 }, "007022": { "activation_energy_pred": 144.0833849425835, "activation_energy_ref": 122.33002547506476, "activation_energy_abs_error": 21.75335946751875, "enthalpy_of_reaction_pred": 60.60149873094633, "enthalpy_of_reaction_ref": 60.73368677444523, "enthalpy_of_reaction_abs_error": 0.1321880434988998 }, "008856": { "activation_energy_pred": 81.9280016288103, "activation_energy_ref": 66.48960832893499, "activation_energy_abs_error": 15.438393299875315, "enthalpy_of_reaction_pred": -10.53939108364284, "enthalpy_of_reaction_ref": -11.63349246775033, "enthalpy_of_reaction_abs_error": 1.0941013841074891 }, "010095": { "activation_energy_pred": 91.79179071992985, "activation_energy_ref": 80.29869156310451, "activation_energy_abs_error": 11.493099156825338, "enthalpy_of_reaction_pred": 88.5714212221501, "enthalpy_of_reaction_ref": 62.059371461189585, "enthalpy_of_reaction_abs_error": 26.512049760960508 }, "011147": { "activation_energy_pred": 87.85077909677057, "activation_energy_ref": 93.64058259027661, "activation_energy_abs_error": 5.789803493506042, "enthalpy_of_reaction_pred": 4.549053416441893, "enthalpy_of_reaction_ref": 7.015446225559572, "enthalpy_of_reaction_abs_error": 2.4663928091176786 }, "009984": { "activation_energy_pred": 104.08774698415073, "activation_energy_ref": 82.47611239805701, "activation_energy_abs_error": 21.611634586093714, "enthalpy_of_reaction_pred": 86.36445471315528, "enthalpy_of_reaction_ref": 50.4292191635177, "enthalpy_of_reaction_abs_error": 35.93523554963758 }, "005775": { "activation_energy_pred": 82.63738372098305, "activation_energy_ref": 66.95093903294764, "activation_energy_abs_error": 15.686444688035408, "enthalpy_of_reaction_pred": -19.547417650843272, "enthalpy_of_reaction_ref": -19.05686646042159, "enthalpy_of_reaction_abs_error": 0.4905511904216837 }, "000207": { "activation_energy_pred": 117.16064553984324, "activation_energy_ref": 111.70161031433963, "activation_energy_abs_error": 5.459035225503612, "enthalpy_of_reaction_pred": 86.3531946799485, "enthalpy_of_reaction_ref": 63.52187040206627, "enthalpy_of_reaction_abs_error": 22.83132427788223 }, "005547": { "activation_energy_pred": 88.14353996020509, "activation_energy_ref": 67.94118797787814, "activation_energy_abs_error": 20.202351982326945, "enthalpy_of_reaction_pred": 75.44222250042367, "enthalpy_of_reaction_ref": 46.03970527468482, "enthalpy_of_reaction_abs_error": 29.402517225738848 }, "004495": { "activation_energy_pred": 162.9439405677258, "activation_energy_ref": 125.77738531620707, "activation_energy_abs_error": 37.16655525151873, "enthalpy_of_reaction_pred": 123.92792549845763, "enthalpy_of_reaction_ref": 106.0740202156885, "enthalpy_of_reaction_abs_error": 17.85390528276912 }, "000809": { "activation_energy_pred": 60.93929972717888, "activation_energy_ref": 56.922456102707656, "activation_energy_abs_error": 4.016843624471221, "enthalpy_of_reaction_pred": 21.123822300112806, "enthalpy_of_reaction_ref": 23.335338473203592, "enthalpy_of_reaction_abs_error": 2.2115161730907857 }, "000035": { "activation_energy_pred": 117.39710623721476, "activation_energy_ref": 121.3192770513997, "activation_energy_abs_error": 3.9221708141849376, "enthalpy_of_reaction_pred": 90.21538607066032, "enthalpy_of_reaction_ref": 96.4082244449528, "enthalpy_of_reaction_abs_error": 6.192838374292478 }, "008258": { "activation_energy_pred": 141.2683766403643, "activation_energy_ref": 98.94560892294976, "activation_energy_abs_error": 42.322767717414536, "enthalpy_of_reaction_pred": 83.18912534823176, "enthalpy_of_reaction_ref": 58.257294583600014, "enthalpy_of_reaction_abs_error": 24.93183076463174 }, "002762": { "activation_energy_pred": 96.21698377106804, "activation_energy_ref": 67.343076842546, "activation_energy_abs_error": 28.873906928522047, "enthalpy_of_reaction_pred": 72.24437306908658, "enthalpy_of_reaction_ref": 53.88874490692979, "enthalpy_of_reaction_abs_error": 18.35562816215679 }, "007210": { "activation_energy_pred": 104.80838910953025, "activation_energy_ref": 99.90556673167157, "activation_energy_abs_error": 4.9028223778586835, "enthalpy_of_reaction_pred": 37.8337115822942, "enthalpy_of_reaction_ref": 37.93774005144951, "enthalpy_of_reaction_abs_error": 0.10402846915530972 }, "011375": { "activation_energy_pred": 95.62020201099222, "activation_energy_ref": 84.46550096734427, "activation_energy_abs_error": 11.154701043647947, "enthalpy_of_reaction_pred": 28.420323819562327, "enthalpy_of_reaction_ref": 25.610671239322983, "enthalpy_of_reaction_abs_error": 2.8096525802393444 }, "005123": { "activation_energy_pred": 85.28349152510054, "activation_energy_ref": 63.38299866998568, "activation_energy_abs_error": 21.900492855114862, "enthalpy_of_reaction_pred": 14.953324101574253, "enthalpy_of_reaction_ref": 10.366519071219955, "enthalpy_of_reaction_abs_error": 4.586805030354299 }, "000451": { "activation_energy_pred": 100.34941595877171, "activation_energy_ref": 75.83092310407665, "activation_energy_abs_error": 24.51849285469507, "enthalpy_of_reaction_pred": 82.8513243519701, "enthalpy_of_reaction_ref": 42.1316478237859, "enthalpy_of_reaction_abs_error": 40.71967652818421 }, "001583": { "activation_energy_pred": 88.90922221841174, "activation_energy_ref": 68.59309932627366, "activation_energy_abs_error": 20.316122892138083, "enthalpy_of_reaction_pred": 33.91522002557758, "enthalpy_of_reaction_ref": 12.967322666401742, "enthalpy_of_reaction_abs_error": 20.94789735917584 }, "002306": { "activation_energy_pred": 175.61147792785778, "activation_energy_ref": 134.0122583589109, "activation_energy_abs_error": 41.599219568946864, "enthalpy_of_reaction_pred": 79.85615551835508, "enthalpy_of_reaction_ref": 74.34020757328835, "enthalpy_of_reaction_abs_error": 5.515947945066728 }, "011711": { "activation_energy_pred": 110.39336558122886, "activation_energy_ref": 95.79131707982742, "activation_energy_abs_error": 14.602048501401441, "enthalpy_of_reaction_pred": 84.8781303295982, "enthalpy_of_reaction_ref": 80.68115531050717, "enthalpy_of_reaction_abs_error": 4.196975019091042 }, "007674": { "activation_energy_pred": 131.2469470843207, "activation_energy_ref": 107.86883404286345, "activation_energy_abs_error": 23.378113041457254, "enthalpy_of_reaction_pred": 89.31458341394318, "enthalpy_of_reaction_ref": 69.9894942252431, "enthalpy_of_reaction_abs_error": 19.325089188700076 }, "002134": { "activation_energy_pred": 85.10333099376294, "activation_energy_ref": 59.09010429374757, "activation_energy_abs_error": 26.013226700015366, "enthalpy_of_reaction_pred": 69.35054453434714, "enthalpy_of_reaction_ref": 32.636262912201346, "enthalpy_of_reaction_abs_error": 36.71428162214579 }, "011523": { "activation_energy_pred": 87.1526570377755, "activation_energy_ref": 98.57227964239428, "activation_energy_abs_error": 11.41962260461878, "enthalpy_of_reaction_pred": 12.949038190359715, "enthalpy_of_reaction_ref": 10.991879804467317, "enthalpy_of_reaction_abs_error": 1.9571583858923987 }, "002908": { "activation_energy_pred": 105.30383057074505, "activation_energy_ref": 90.54865671516745, "activation_energy_abs_error": 14.755173855577596, "enthalpy_of_reaction_pred": 36.302347065880895, "enthalpy_of_reaction_ref": 37.411619875143515, "enthalpy_of_reaction_abs_error": 1.1092728092626203 }, "006594": { "activation_energy_pred": 93.07543450573576, "activation_energy_ref": 87.13538789370796, "activation_energy_abs_error": 5.9400466120278, "enthalpy_of_reaction_pred": 45.377933832322014, "enthalpy_of_reaction_ref": 47.11911672365386, "enthalpy_of_reaction_abs_error": 1.741182891331846 }, "007446": { "activation_energy_pred": 84.68670976502472, "activation_energy_ref": 68.56383780753822, "activation_energy_abs_error": 16.122871957486495, "enthalpy_of_reaction_pred": -27.530781196051976, "enthalpy_of_reaction_ref": -25.571722982771462, "enthalpy_of_reaction_abs_error": 1.9590582132805139 }, "005311": { "activation_energy_pred": 114.10917654019431, "activation_energy_ref": 81.12819329445483, "activation_energy_abs_error": 32.98098324573948, "enthalpy_of_reaction_pred": 21.303982831450412, "enthalpy_of_reaction_ref": 22.50127104582498, "enthalpy_of_reaction_abs_error": 1.1972882143745665 }, "000663": { "activation_energy_pred": 106.84645512039424, "activation_energy_ref": 82.16677646862809, "activation_energy_abs_error": 24.679678651766153, "enthalpy_of_reaction_pred": 93.73977646508138, "enthalpy_of_reaction_ref": 79.73918292671442, "enthalpy_of_reaction_abs_error": 14.000593538366957 }, "004005": { "activation_energy_pred": 106.65503455582075, "activation_energy_ref": 63.88759244829998, "activation_energy_abs_error": 42.767442107520765, "enthalpy_of_reaction_pred": 94.26899802591652, "enthalpy_of_reaction_ref": 56.35334462640458, "enthalpy_of_reaction_abs_error": 37.91565339951194 }, "004839": { "activation_energy_pred": 157.07746326579945, "activation_energy_ref": 138.57215248444118, "activation_energy_abs_error": 18.505310781358276, "enthalpy_of_reaction_pred": 20.864841536298627, "enthalpy_of_reaction_ref": 20.19509851190378, "enthalpy_of_reaction_abs_error": 0.6697430243948475 }, "001577": { "activation_energy_pred": 103.41214499162743, "activation_energy_ref": 76.01865196903236, "activation_energy_abs_error": 27.393493022595067, "enthalpy_of_reaction_pred": 61.11946025857469, "enthalpy_of_reaction_ref": 62.0220220987394, "enthalpy_of_reaction_abs_error": 0.902561840164708 }, "003220": { "activation_energy_pred": 101.40785908041289, "activation_energy_ref": 82.16867832423304, "activation_energy_abs_error": 19.23918075617985, "enthalpy_of_reaction_pred": 100.33815592556493, "enthalpy_of_reaction_ref": 76.82300073702936, "enthalpy_of_reaction_abs_error": 23.515155188535573 }, "006752": { "activation_energy_pred": 66.389155800367, "activation_energy_ref": 55.889247107785195, "activation_energy_abs_error": 10.499908692581812, "enthalpy_of_reaction_pred": 32.81173677108018, "enthalpy_of_reaction_ref": 25.056753774901154, "enthalpy_of_reaction_abs_error": 7.754982996179024 }, "010637": { "activation_energy_pred": 107.21803621627623, "activation_energy_ref": 87.47721626257407, "activation_energy_abs_error": 19.740819953702157, "enthalpy_of_reaction_pred": 36.662668128556106, "enthalpy_of_reaction_ref": 41.94610959434067, "enthalpy_of_reaction_abs_error": 5.283441465784563 }, "007680": { "activation_energy_pred": 59.047614148119465, "activation_energy_ref": 62.66796978545608, "activation_energy_abs_error": 3.6203556373366155, "enthalpy_of_reaction_pred": -26.461078041174915, "enthalpy_of_reaction_ref": -24.16286599705927, "enthalpy_of_reaction_abs_error": 2.298212044115644 }, "009528": { "activation_energy_pred": 97.46684745728271, "activation_energy_ref": 73.6266164384433, "activation_energy_abs_error": 23.840231018839404, "enthalpy_of_reaction_pred": 81.37626000159071, "enthalpy_of_reaction_ref": 68.21886530256597, "enthalpy_of_reaction_abs_error": 13.157394699024735 }, "003012": { "activation_energy_pred": 130.66142535745166, "activation_energy_ref": 145.7163643396343, "activation_energy_abs_error": 15.054938982182648, "enthalpy_of_reaction_pred": 43.50876831964706, "enthalpy_of_reaction_ref": 39.90938767348416, "enthalpy_of_reaction_abs_error": 3.599380646162899 }, "006560": { "activation_energy_pred": 100.4845363572822, "activation_energy_ref": 87.38824489782564, "activation_energy_abs_error": 13.096291459456552, "enthalpy_of_reaction_pred": 23.038027945673093, "enthalpy_of_reaction_ref": 22.09119895339245, "enthalpy_of_reaction_abs_error": 0.9468289922806434 }, "010405": { "activation_energy_pred": 117.89254769840045, "activation_energy_ref": 119.78448657452827, "activation_energy_abs_error": 1.8919388761278242, "enthalpy_of_reaction_pred": 47.49482007563347, "enthalpy_of_reaction_ref": 48.29863939905772, "enthalpy_of_reaction_abs_error": 0.8038193234242499 }, "004237": { "activation_energy_pred": 117.14938550663646, "activation_energy_ref": 56.80993129621493, "activation_energy_abs_error": 60.339454210421536, "enthalpy_of_reaction_pred": 68.16824104738771, "enthalpy_of_reaction_ref": 26.81601862690877, "enthalpy_of_reaction_abs_error": 41.35222242047894 }, "000697": { "activation_energy_pred": 97.5907078225573, "activation_energy_ref": 84.36156620047404, "activation_energy_abs_error": 13.229141622083262, "enthalpy_of_reaction_pred": 80.7006580090383, "enthalpy_of_reaction_ref": 80.14072459295858, "enthalpy_of_reaction_abs_error": 0.5599334160797298 }, "001745": { "activation_energy_pred": 101.00249788491055, "activation_energy_ref": 61.94764622722869, "activation_energy_abs_error": 39.054851657681866, "enthalpy_of_reaction_pred": 20.493260440416634, "enthalpy_of_reaction_ref": 19.817253234097734, "enthalpy_of_reaction_abs_error": 0.6760072063189 }, "003476": { "activation_energy_pred": 148.53109806016437, "activation_energy_ref": 113.46258236856374, "activation_energy_abs_error": 35.06851569160062, "enthalpy_of_reaction_pred": 53.69909837380692, "enthalpy_of_reaction_ref": 48.968115050694905, "enthalpy_of_reaction_abs_error": 4.730983323112014 }, "006938": { "activation_energy_pred": 118.63570989022264, "activation_energy_ref": 103.57254063620348, "activation_energy_abs_error": 15.063169254019158, "enthalpy_of_reaction_pred": 26.68627870536875, "enthalpy_of_reaction_ref": 21.644979618227808, "enthalpy_of_reaction_abs_error": 5.041299087140942 }, "010061": { "activation_energy_pred": 99.24593270430341, "activation_energy_ref": 98.31248489377322, "activation_energy_abs_error": 0.9334478105301969, "enthalpy_of_reaction_pred": 19.817658447864233, "enthalpy_of_reaction_ref": 23.726884666859405, "enthalpy_of_reaction_abs_error": 3.9092262189951725 }, "009970": { "activation_energy_pred": 70.12748682577512, "activation_energy_ref": 69.57703715760726, "activation_energy_abs_error": 0.5504496681678575, "enthalpy_of_reaction_pred": 5.26969554182142, "enthalpy_of_reaction_ref": 6.632031738612568, "enthalpy_of_reaction_abs_error": 1.3623361967911478 }, "006104": { "activation_energy_pred": 112.55529195733834, "activation_energy_ref": 70.16643607718288, "activation_energy_abs_error": 42.38885588015546, "enthalpy_of_reaction_pred": 91.0261084616941, "enthalpy_of_reaction_ref": 60.043946018849965, "enthalpy_of_reaction_abs_error": 30.98216244284413 }, "005781": { "activation_energy_pred": 93.04165440614452, "activation_energy_ref": 68.82059892444522, "activation_energy_abs_error": 24.221055481699295, "enthalpy_of_reaction_pred": 55.230462890234776, "enthalpy_of_reaction_ref": 49.2318242660258, "enthalpy_of_reaction_abs_error": 5.998638624208979 }, "004653": { "activation_energy_pred": 101.90330054162769, "activation_energy_ref": 93.79288333834847, "activation_energy_abs_error": 8.110417203279212, "enthalpy_of_reaction_pred": 52.42671462119324, "enthalpy_of_reaction_ref": 22.415411437657895, "enthalpy_of_reaction_abs_error": 30.011303183535347 }, "001321": { "activation_energy_pred": 109.76280372153269, "activation_energy_ref": 93.70444334857166, "activation_energy_abs_error": 16.058360372961033, "enthalpy_of_reaction_pred": 37.56347078530234, "enthalpy_of_reaction_ref": 35.08869641571073, "enthalpy_of_reaction_abs_error": 2.4747743695916142 }, "004461": { "activation_energy_pred": 91.39768955760519, "activation_energy_ref": 59.32084353500977, "activation_energy_abs_error": 32.07684602259542, "enthalpy_of_reaction_pred": 36.33612716550124, "enthalpy_of_reaction_ref": 30.875988585758023, "enthalpy_of_reaction_abs_error": 5.460138579743216 }, "001113": { "activation_energy_pred": 111.15904783940641, "activation_energy_ref": 97.48736983005074, "activation_energy_abs_error": 13.671678009355674, "enthalpy_of_reaction_pred": 52.74199555104133, "enthalpy_of_reaction_ref": 50.30785406666109, "enthalpy_of_reaction_abs_error": 2.434141484380234 }, "003644": { "activation_energy_pred": 123.62390460181632, "activation_energy_ref": 131.89210384816397, "activation_energy_abs_error": 8.268199246347649, "enthalpy_of_reaction_pred": 111.5981891345873, "enthalpy_of_reaction_ref": 94.19736049379571, "enthalpy_of_reaction_abs_error": 17.400828640791588 }, "002796": { "activation_energy_pred": 113.76011551071133, "activation_energy_ref": 105.26104520075023, "activation_energy_abs_error": 8.499070309961098, "enthalpy_of_reaction_pred": 86.61217544376268, "enthalpy_of_reaction_ref": 68.7700922574877, "enthalpy_of_reaction_abs_error": 17.842083186274976 }, "010253": { "activation_energy_pred": 104.15530718342052, "activation_energy_ref": 82.90048103837762, "activation_energy_abs_error": 21.254826145042898, "enthalpy_of_reaction_pred": 26.61871850612806, "enthalpy_of_reaction_ref": 31.043509826617083, "enthalpy_of_reaction_abs_error": 4.424791320489021 }, "006336": { "activation_energy_pred": 102.7590630655177, "activation_energy_ref": 77.52718537973124, "activation_energy_abs_error": 25.231877685786458, "enthalpy_of_reaction_pred": 91.92691111844033, "enthalpy_of_reaction_ref": 61.790115250623785, "enthalpy_of_reaction_abs_error": 30.136795867816545 }, "011381": { "activation_energy_pred": 85.64381258780486, "activation_energy_ref": 70.44687883605366, "activation_energy_abs_error": 15.196933751751203, "enthalpy_of_reaction_pred": 42.60796566292993, "enthalpy_of_reaction_ref": 7.527537612331798, "enthalpy_of_reaction_abs_error": 35.08042805059813 }, "008431": { "activation_energy_pred": 141.78633816793445, "activation_energy_ref": 122.99137274580426, "activation_energy_abs_error": 18.79496542213019, "enthalpy_of_reaction_pred": 80.68939797580242, "enthalpy_of_reaction_ref": 77.37577594601316, "enthalpy_of_reaction_abs_error": 3.313622029789258 }, "002937": { "activation_energy_pred": 103.52474532372435, "activation_energy_ref": 90.22696236349293, "activation_energy_abs_error": 13.297782960231416, "enthalpy_of_reaction_pred": 47.76506087265443, "enthalpy_of_reaction_ref": 39.904985004424816, "enthalpy_of_reaction_abs_error": 7.860075868229615 }, "007479": { "activation_energy_pred": 61.65994185258751, "activation_energy_ref": 55.17771181935677, "activation_energy_abs_error": 6.482230033230735, "enthalpy_of_reaction_pred": 21.664303894154727, "enthalpy_of_reaction_ref": 22.73743711426505, "enthalpy_of_reaction_abs_error": 1.0731332201103214 }, "002339": { "activation_energy_pred": 119.23249165029847, "activation_energy_ref": 108.73066317863413, "activation_energy_abs_error": 10.50182847166434, "enthalpy_of_reaction_pred": 25.85303624792141, "enthalpy_of_reaction_ref": 26.819447715068236, "enthalpy_of_reaction_abs_error": 0.9664114671468269 }, "008603": { "activation_energy_pred": 90.72208756505279, "activation_energy_ref": 98.37427480818587, "activation_energy_abs_error": 7.652187243133085, "enthalpy_of_reaction_pred": 31.877154014713597, "enthalpy_of_reaction_ref": 33.234735806734534, "enthalpy_of_reaction_abs_error": 1.3575817920209374 }, "006799": { "activation_energy_pred": 67.28995845711324, "activation_energy_ref": 68.77303803784889, "activation_energy_abs_error": 1.483079580735648, "enthalpy_of_reaction_pred": 15.088444500084734, "enthalpy_of_reaction_ref": 18.559800348215504, "enthalpy_of_reaction_abs_error": 3.47135584813077 }, "005920": { "activation_energy_pred": 111.56440903493785, "activation_energy_ref": 92.96237778008799, "activation_energy_abs_error": 18.602031254849862, "enthalpy_of_reaction_pred": 111.24912810508977, "enthalpy_of_reaction_ref": 81.3122855538677, "enthalpy_of_reaction_abs_error": 29.93684255122207 }, "008267": { "activation_energy_pred": 83.54944641090697, "activation_energy_ref": 75.8561211853812, "activation_energy_abs_error": 7.6933252255257685, "enthalpy_of_reaction_pred": 21.82194435907877, "enthalpy_of_reaction_ref": 18.123071026813705, "enthalpy_of_reaction_abs_error": 3.698873332265066 }, "010298": { "activation_energy_pred": 93.46953566806042, "activation_energy_ref": 74.1602276970516, "activation_energy_abs_error": 19.30930797100882, "enthalpy_of_reaction_pred": 38.54309367449605, "enthalpy_of_reaction_ref": 32.29340341981151, "enthalpy_of_reaction_abs_error": 6.249690254684538 }, "005578": { "activation_energy_pred": 121.54079845812521, "activation_energy_ref": 122.57067070598714, "activation_energy_abs_error": 1.029872247861931, "enthalpy_of_reaction_pred": 95.64272207740578, "enthalpy_of_reaction_ref": 89.3061101908097, "enthalpy_of_reaction_abs_error": 6.336611886596074 }, "000836": { "activation_energy_pred": 77.53658867729246, "activation_energy_ref": 70.34248843451496, "activation_energy_abs_error": 7.194100242777495, "enthalpy_of_reaction_pred": 50.58006917490275, "enthalpy_of_reaction_ref": 50.857066778989974, "enthalpy_of_reaction_abs_error": 0.27699760408722796 }, "004698": { "activation_energy_pred": 79.37197409034707, "activation_energy_ref": 55.44587032767595, "activation_energy_abs_error": 23.92610376267112, "enthalpy_of_reaction_pred": 51.90875309356488, "enthalpy_of_reaction_ref": 43.34534729938605, "enthalpy_of_reaction_abs_error": 8.563405794178834 }, "000238": { "activation_energy_pred": 103.38962492518476, "activation_energy_ref": 91.10632499185158, "activation_energy_abs_error": 12.283299933333183, "enthalpy_of_reaction_pred": 61.6036416865245, "enthalpy_of_reaction_ref": 45.34943559128442, "enthalpy_of_reaction_abs_error": 16.25420609524008 }, "007821": { "activation_energy_pred": 184.16910316669964, "activation_energy_ref": 156.48609136568848, "activation_energy_abs_error": 27.683011801011162, "enthalpy_of_reaction_pred": 138.5659686701838, "enthalpy_of_reaction_ref": 124.05005598888965, "enthalpy_of_reaction_abs_error": 14.51591268129414 }, "010896": { "activation_energy_pred": 89.87758507436956, "activation_energy_ref": 71.8959575459885, "activation_energy_abs_error": 17.98162752838107, "enthalpy_of_reaction_pred": 57.5500297312974, "enthalpy_of_reaction_ref": 34.49581343817408, "enthalpy_of_reaction_abs_error": 23.054216293123318 }, "008055": { "activation_energy_pred": 84.65292966537527, "activation_energy_ref": 69.19882221397711, "activation_energy_abs_error": 15.454107451398158, "enthalpy_of_reaction_pred": 21.529183495644247, "enthalpy_of_reaction_ref": 24.201338350510923, "enthalpy_of_reaction_abs_error": 2.672154854866676 }, "009187": { "activation_energy_pred": 102.98426372968243, "activation_energy_ref": 88.79349834774621, "activation_energy_abs_error": 14.190765381936217, "enthalpy_of_reaction_pred": 42.990806792047806, "enthalpy_of_reaction_ref": 39.49157129859668, "enthalpy_of_reaction_abs_error": 3.499235493451124 }, "011944": { "activation_energy_pred": 114.06413640736719, "activation_energy_ref": 96.5775891203084, "activation_energy_abs_error": 17.486547287058784, "enthalpy_of_reaction_pred": -11.75547467020806, "enthalpy_of_reaction_ref": -14.086827137536602, "enthalpy_of_reaction_abs_error": 2.331352467328543 }, "008869": { "activation_energy_pred": 115.32526012675953, "activation_energy_ref": 91.81708147822064, "activation_energy_abs_error": 23.508178648538888, "enthalpy_of_reaction_pred": 88.77410181990126, "enthalpy_of_reaction_ref": 64.82671368014417, "enthalpy_of_reaction_abs_error": 23.947388139757095 }, "011178": { "activation_energy_pred": 53.6202781413449, "activation_energy_ref": 50.170892912574345, "activation_energy_abs_error": 3.449385228770552, "enthalpy_of_reaction_pred": 15.696486293367343, "enthalpy_of_reaction_ref": 13.705791099695489, "enthalpy_of_reaction_abs_error": 1.9906951936718542 }, "008293": { "activation_energy_pred": 140.54773451495566, "activation_energy_ref": 128.32710518679232, "activation_energy_abs_error": 12.22062932816334, "enthalpy_of_reaction_pred": 29.92916826956207, "enthalpy_of_reaction_ref": 30.088995411380893, "enthalpy_of_reaction_abs_error": 0.1598271418188233 }, "009341": { "activation_energy_pred": 83.41432601239649, "activation_energy_ref": 68.84286766606965, "activation_energy_abs_error": 14.571458346326835, "enthalpy_of_reaction_pred": 20.425700241146842, "enthalpy_of_reaction_ref": 22.983304102381226, "enthalpy_of_reaction_abs_error": 2.5576038612343837 }, "006309": { "activation_energy_pred": 106.15959309463506, "activation_energy_ref": 84.32385733778938, "activation_energy_abs_error": 21.83573575684568, "enthalpy_of_reaction_pred": 75.08190143774846, "enthalpy_of_reaction_ref": 39.82549097764422, "enthalpy_of_reaction_abs_error": 35.256410460104235 }, "001910": { "activation_energy_pred": 111.1027476733725, "activation_energy_ref": 107.86648828705074, "activation_energy_abs_error": 3.2362593863217626, "enthalpy_of_reaction_pred": 12.780137692228891, "enthalpy_of_reaction_ref": 14.683562395657646, "enthalpy_of_reaction_abs_error": 1.9034247034287546 }, "010862": { "activation_energy_pred": 80.2164765810594, "activation_energy_ref": 68.68166168034077, "activation_energy_abs_error": 11.53481490071863, "enthalpy_of_reaction_pred": -33.55489896287327, "enthalpy_of_reaction_ref": -34.059776698908536, "enthalpy_of_reaction_abs_error": 0.5048777360352688 }, "003449": { "activation_energy_pred": 102.55638246773742, "activation_energy_ref": 106.48528401134536, "activation_energy_abs_error": 3.9289015436079353, "enthalpy_of_reaction_pred": 41.65086284017889, "enthalpy_of_reaction_ref": 46.26584273806657, "enthalpy_of_reaction_abs_error": 4.614979897887679 }, "009173": { "activation_energy_pred": 135.32307910599047, "activation_energy_ref": 108.1723756128049, "activation_energy_abs_error": 27.150703493185574, "enthalpy_of_reaction_pred": 15.133484632940963, "enthalpy_of_reaction_ref": 17.591690940753324, "enthalpy_of_reaction_abs_error": 2.458206307812361 }, "006907": { "activation_energy_pred": 149.39812061726116, "activation_energy_ref": 138.60781309354934, "activation_energy_abs_error": 10.790307523711817, "enthalpy_of_reaction_pred": 14.93080403516069, "enthalpy_of_reaction_ref": 17.16463932109764, "enthalpy_of_reaction_abs_error": 2.233835285936948 }, "004208": { "activation_energy_pred": 186.13960897826473, "activation_energy_ref": 136.83407454783446, "activation_energy_abs_error": 49.30553443043027, "enthalpy_of_reaction_pred": 124.56974739136058, "enthalpy_of_reaction_ref": 82.59089278735337, "enthalpy_of_reaction_abs_error": 41.97885460400721 }, "009517": { "activation_energy_pred": 123.77028503353358, "activation_energy_ref": 124.45671863429016, "activation_energy_abs_error": 0.6864336007565726, "enthalpy_of_reaction_pred": 67.89800025039585, "enthalpy_of_reaction_ref": 59.6523146093823, "enthalpy_of_reaction_abs_error": 8.245685641013552 }, "003811": { "activation_energy_pred": 98.02984911770909, "activation_energy_ref": 95.80093039912754, "activation_energy_abs_error": 2.2289187185815535, "enthalpy_of_reaction_pred": -4.492753250407986, "enthalpy_of_reaction_ref": -2.3358334623626433, "enthalpy_of_reaction_abs_error": 2.156919788045343 }, "009725": { "activation_energy_pred": 66.90711732799537, "activation_energy_ref": 58.30144803109579, "activation_energy_abs_error": 8.605669296899578, "enthalpy_of_reaction_pred": -21.75438415980898, "enthalpy_of_reaction_ref": -21.82763971280656, "enthalpy_of_reaction_abs_error": 0.0732555529975798 }, "010608": { "activation_energy_pred": 103.38962492521387, "activation_energy_ref": 71.56197674755822, "activation_energy_abs_error": 31.827648177655647, "enthalpy_of_reaction_pred": 75.96018402802292, "enthalpy_of_reaction_ref": 70.0685932348133, "enthalpy_of_reaction_abs_error": 5.891590793209616 }, "004806": { "activation_energy_pred": 78.09959033774794, "activation_energy_ref": 67.34981014448567, "activation_energy_abs_error": 10.749780193262268, "enthalpy_of_reaction_pred": 80.37411704595434, "enthalpy_of_reaction_ref": 61.794770931534, "enthalpy_of_reaction_abs_error": 18.579346114420332 }, "001548": { "activation_energy_pred": 111.60944916779408, "activation_energy_ref": 117.06569507555105, "activation_energy_abs_error": 5.456245907756966, "enthalpy_of_reaction_pred": 27.294320498680463, "enthalpy_of_reaction_ref": 29.277857618581038, "enthalpy_of_reaction_abs_error": 1.983537119900575 }, "001928": { "activation_energy_pred": 98.96443187407567, "activation_energy_ref": 88.03732216253411, "activation_energy_abs_error": 10.927109711541561, "enthalpy_of_reaction_pred": 71.69263144180877, "enthalpy_of_reaction_ref": 48.15757897673757, "enthalpy_of_reaction_abs_error": 23.535052465071203 }, "004466": { "activation_energy_pred": 134.4447965156869, "activation_energy_ref": 116.35547467047581, "activation_energy_abs_error": 18.08932184521109, "enthalpy_of_reaction_pred": 12.21713603180251, "enthalpy_of_reaction_ref": 14.187107038422255, "enthalpy_of_reaction_abs_error": 1.969971006619744 }, "001114": { "activation_energy_pred": 54.431000532378675, "activation_energy_ref": 44.581490717304405, "activation_energy_abs_error": 9.84950981507427, "enthalpy_of_reaction_pred": 18.51149459561566, "enthalpy_of_reaction_ref": 19.766924591560382, "enthalpy_of_reaction_abs_error": 1.2554299959447235 }, "003643": { "activation_energy_pred": 121.32685782716726, "activation_energy_ref": 113.97830647032242, "activation_energy_abs_error": 7.348551356844837, "enthalpy_of_reaction_pred": 62.18916341342265, "enthalpy_of_reaction_ref": 57.66371205850737, "enthalpy_of_reaction_abs_error": 4.525451354915276 }, "002791": { "activation_energy_pred": 68.68620257501607, "activation_energy_ref": 60.97033778222976, "activation_energy_abs_error": 7.715864792786306, "enthalpy_of_reaction_pred": 34.79350261588115, "enthalpy_of_reaction_ref": 34.78843044509995, "enthalpy_of_reaction_abs_error": 0.005072170781204477 }, "009379": { "activation_energy_pred": 69.02400357127772, "activation_energy_ref": 65.58220406030887, "activation_energy_abs_error": 3.441799510968849, "enthalpy_of_reaction_pred": 2.8375283686618786, "enthalpy_of_reaction_ref": 4.410319529502885, "enthalpy_of_reaction_abs_error": 1.5727911608410068 }, "010254": { "activation_energy_pred": 195.38409624289488, "activation_energy_ref": 160.6329408865422, "activation_energy_abs_error": 34.75115535635268, "enthalpy_of_reaction_pred": 79.15803345938912, "enthalpy_of_reaction_ref": 68.55188889807323, "enthalpy_of_reaction_abs_error": 10.606144561315887 }, "011386": { "activation_energy_pred": 32.90181703676353, "activation_energy_ref": 44.48474720871309, "activation_energy_abs_error": 11.582930171949556, "enthalpy_of_reaction_pred": -2.5222474388137925, "enthalpy_of_reaction_ref": -3.0218818896682933, "enthalpy_of_reaction_abs_error": 0.49963445085450076 }, "006331": { "activation_energy_pred": 145.1418280642538, "activation_energy_ref": 129.65046350771445, "activation_energy_abs_error": 15.491364556539338, "enthalpy_of_reaction_pred": 123.4550041036855, "enthalpy_of_reaction_ref": 115.13151359555195, "enthalpy_of_reaction_abs_error": 8.323490508133546 }, "003471": { "activation_energy_pred": 85.35105172434123, "activation_energy_ref": 62.07422398243216, "activation_energy_abs_error": 23.276827741909074, "enthalpy_of_reaction_pred": 58.79989341748296, "enthalpy_of_reaction_ref": 32.88466754852561, "enthalpy_of_reaction_abs_error": 25.91522586895735 }, "008099": { "activation_energy_pred": 71.65885134218843, "activation_energy_ref": 63.9499579143303, "activation_energy_abs_error": 7.708893427858129, "enthalpy_of_reaction_pred": 25.6728757165547, "enthalpy_of_reaction_ref": 27.039025884936564, "enthalpy_of_reaction_abs_error": 1.3661501683818642 }, "010066": { "activation_energy_pred": 88.68402155424701, "activation_energy_ref": 74.52890248896438, "activation_energy_abs_error": 14.155119065282634, "enthalpy_of_reaction_pred": 5.13457514331094, "enthalpy_of_reaction_ref": 4.038645869906759, "enthalpy_of_reaction_abs_error": 1.095929273404181 }, "006103": { "activation_energy_pred": 103.70490585506195, "activation_energy_ref": 75.61512894165935, "activation_energy_abs_error": 28.089776913402602, "enthalpy_of_reaction_pred": 72.965015194437, "enthalpy_of_reaction_ref": 40.86156856926391, "enthalpy_of_reaction_abs_error": 32.10344662517309 }, "009977": { "activation_energy_pred": 99.78641429831623, "activation_energy_ref": 74.43795999151189, "activation_energy_abs_error": 25.348454306804342, "enthalpy_of_reaction_pred": 52.87711594955181, "enthalpy_of_reaction_ref": 47.02592931117397, "enthalpy_of_reaction_abs_error": 5.85118663837784 }, "005786": { "activation_energy_pred": 119.39013211522251, "activation_energy_ref": 94.94390478543937, "activation_energy_abs_error": 24.44622732978314, "enthalpy_of_reaction_pred": 32.32755534310127, "enthalpy_of_reaction_ref": 34.458891911577666, "enthalpy_of_reaction_abs_error": 2.1313365684763994 }, "004654": { "activation_energy_pred": 141.30215673998464, "activation_energy_ref": 109.2186882601527, "activation_energy_abs_error": 32.083468479831936, "enthalpy_of_reaction_pred": 75.70120326423785, "enthalpy_of_reaction_ref": 46.23500479009817, "enthalpy_of_reaction_abs_error": 29.466198474139674 }, "001326": { "activation_energy_pred": 109.53760305733886, "activation_energy_ref": 97.13248424444464, "activation_energy_abs_error": 12.405118812894216, "enthalpy_of_reaction_pred": 32.85677690393641, "enthalpy_of_reaction_ref": 40.025362777960254, "enthalpy_of_reaction_abs_error": 7.168585874023847 }, "003015": { "activation_energy_pred": 133.13863266343833, "activation_energy_ref": 122.93322903785156, "activation_energy_abs_error": 10.205403625586769, "enthalpy_of_reaction_pred": 27.75598186024581, "enthalpy_of_reaction_ref": 27.683243026171112, "enthalpy_of_reaction_abs_error": 0.07273883407469839 }, "006567": { "activation_energy_pred": 110.57352611256647, "activation_energy_ref": 74.18883277813438, "activation_energy_abs_error": 36.384693334432086, "enthalpy_of_reaction_pred": 49.04870465848944, "enthalpy_of_reaction_ref": 50.94992324305349, "enthalpy_of_reaction_abs_error": 1.9012185845640488 }, "010402": { "activation_energy_pred": 79.24811372507247, "activation_energy_ref": 92.47999884039746, "activation_energy_abs_error": 13.231885115324985, "enthalpy_of_reaction_pred": 30.694850527797826, "enthalpy_of_reaction_ref": 31.784930315305246, "enthalpy_of_reaction_abs_error": 1.0900797875074204 }, "003829": { "activation_energy_pred": 100.10169522819342, "activation_energy_ref": 76.13564652536297, "activation_energy_abs_error": 23.96604870283045, "enthalpy_of_reaction_pred": 12.104535699705593, "enthalpy_of_reaction_ref": 11.434529803082114, "enthalpy_of_reaction_abs_error": 0.6700058966234792 }, "004230": { "activation_energy_pred": 123.03838287494727, "activation_energy_ref": 115.49470006435877, "activation_energy_abs_error": 7.543682810588507, "enthalpy_of_reaction_pred": -15.358685297105694, "enthalpy_of_reaction_ref": -14.871061278419802, "enthalpy_of_reaction_abs_error": 0.4876240186858922 }, "000690": { "activation_energy_pred": 59.11517434733105, "activation_energy_ref": 48.14762090379372, "activation_energy_abs_error": 10.967553443537327, "enthalpy_of_reaction_pred": 14.593003038899042, "enthalpy_of_reaction_ref": 14.688485772057902, "enthalpy_of_reaction_abs_error": 0.09548273315886036 }, "001742": { "activation_energy_pred": 91.54406998932245, "activation_energy_ref": 65.3879276990192, "activation_energy_abs_error": 26.15614229030325, "enthalpy_of_reaction_pred": 74.64276014259667, "enthalpy_of_reaction_ref": 48.00383759246324, "enthalpy_of_reaction_abs_error": 26.63892255013343 }, "004002": { "activation_energy_pred": 116.72150424469146, "activation_energy_ref": 115.64125753223198, "activation_energy_abs_error": 1.0802467124594841, "enthalpy_of_reaction_pred": 81.57894059934188, "enthalpy_of_reaction_ref": 82.38301308793598, "enthalpy_of_reaction_abs_error": 0.8040724885941017 }, "001570": { "activation_energy_pred": 93.82985673076473, "activation_energy_ref": 104.0129447785148, "activation_energy_abs_error": 10.183088047750061, "enthalpy_of_reaction_pred": 78.23471073628752, "enthalpy_of_reaction_ref": 82.06375466525787, "enthalpy_of_reaction_abs_error": 3.82904392897035 }, "003227": { "activation_energy_pred": 76.88350675115362, "activation_energy_ref": 67.73140723854885, "activation_energy_abs_error": 9.152099512604764, "enthalpy_of_reaction_pred": 5.4048159403319005, "enthalpy_of_reaction_ref": 6.845452597481199, "enthalpy_of_reaction_abs_error": 1.4406366571492981 }, "006755": { "activation_energy_pred": 66.34411566753988, "activation_energy_ref": 55.89045161221293, "activation_energy_abs_error": 10.453664055326954, "enthalpy_of_reaction_pred": -2.409647106745979, "enthalpy_of_reaction_ref": 3.0277555663778912, "enthalpy_of_reaction_abs_error": 5.43740267312387 }, "007687": { "activation_energy_pred": 106.79015495433123, "activation_energy_ref": 109.79344462318113, "activation_energy_abs_error": 3.0032896688499022, "enthalpy_of_reaction_pred": -4.864334346289979, "enthalpy_of_reaction_ref": -1.9951060588355176, "enthalpy_of_reaction_abs_error": 2.8692282874544617 }, "010630": { "activation_energy_pred": 123.68020476785023, "activation_energy_ref": 98.78848356840899, "activation_energy_abs_error": 24.891721199441236, "enthalpy_of_reaction_pred": 51.88623302715132, "enthalpy_of_reaction_ref": 54.34482222722727, "enthalpy_of_reaction_abs_error": 2.4585892000759486 }, "002133": { "activation_energy_pred": 85.36231175756257, "activation_energy_ref": 85.24522419371351, "activation_energy_abs_error": 0.11708756384905428, "enthalpy_of_reaction_pred": 36.13344656773552, "enthalpy_of_reaction_ref": 39.962658456817735, "enthalpy_of_reaction_abs_error": 3.8292118890822167 }, "008409": { "activation_energy_pred": 88.9993024840951, "activation_energy_ref": 85.25413357288926, "activation_energy_abs_error": 3.7451689112058375, "enthalpy_of_reaction_pred": 11.980675334401894, "enthalpy_of_reaction_ref": 11.251981781679206, "enthalpy_of_reaction_abs_error": 0.7286935527226888 }, "006593": { "activation_energy_pred": 103.02930386250955, "activation_energy_ref": 85.82960046493099, "activation_energy_abs_error": 17.19970339757856, "enthalpy_of_reaction_pred": 20.380660108319717, "enthalpy_of_reaction_ref": 23.41316627408378, "enthalpy_of_reaction_abs_error": 3.0325061657640617 }, "011524": { "activation_energy_pred": 105.95691249685478, "activation_energy_ref": 111.2613969349186, "activation_energy_abs_error": 5.30448443806381, "enthalpy_of_reaction_pred": -6.9136603903607465, "enthalpy_of_reaction_ref": -4.593999326985795, "enthalpy_of_reaction_abs_error": 2.3196610633749515 }, "007441": { "activation_energy_pred": 96.20572373786126, "activation_energy_ref": 69.78678733718698, "activation_energy_abs_error": 26.418936400674284, "enthalpy_of_reaction_pred": 63.044925937312655, "enthalpy_of_reaction_ref": 64.26192950902623, "enthalpy_of_reaction_abs_error": 1.217003571713576 }, "005316": { "activation_energy_pred": 90.91350812962628, "activation_energy_ref": 70.77264792026835, "activation_energy_abs_error": 20.140860209357925, "enthalpy_of_reaction_pred": 85.51995222250116, "enthalpy_of_reaction_ref": 65.43559626623755, "enthalpy_of_reaction_abs_error": 20.084355956263607 }, "000664": { "activation_energy_pred": 84.0786679717421, "activation_energy_ref": 68.2393436342245, "activation_energy_abs_error": 15.83932433751761, "enthalpy_of_reaction_pred": -26.663758638955187, "enthalpy_of_reaction_ref": -24.631552053062478, "enthalpy_of_reaction_abs_error": 2.032206585892709 }, "005124": { "activation_energy_pred": 89.81002487512887, "activation_energy_ref": 67.9956354041351, "activation_energy_abs_error": 21.814389470993774, "enthalpy_of_reaction_pred": 46.436376953992294, "enthalpy_of_reaction_ref": 45.81230513667106, "enthalpy_of_reaction_abs_error": 0.6240718173212372 }, "000456": { "activation_energy_pred": 77.02988718289998, "activation_energy_ref": 58.476355246442836, "activation_energy_abs_error": 18.553531936457148, "enthalpy_of_reaction_pred": 26.56241834006505, "enthalpy_of_reaction_ref": -0.13433803906082176, "enthalpy_of_reaction_abs_error": 26.696756379125873 }, "005918": { "activation_energy_pred": 93.68347629901837, "activation_energy_ref": 86.02294340590015, "activation_energy_abs_error": 7.660532893118216, "enthalpy_of_reaction_pred": 30.73989066062495, "enthalpy_of_reaction_ref": 33.16070782649331, "enthalpy_of_reaction_abs_error": 2.420817165868357 }, "001584": { "activation_energy_pred": 99.42609323564102, "activation_energy_ref": 92.65092576327152, "activation_energy_abs_error": 6.775167472369503, "enthalpy_of_reaction_pred": 71.32105034592678, "enthalpy_of_reaction_ref": 57.03355056422879, "enthalpy_of_reaction_abs_error": 14.287499781697989 }, "002301": { "activation_energy_pred": 76.61326595416176, "activation_energy_ref": 48.70409866957925, "activation_energy_abs_error": 27.90916728458251, "enthalpy_of_reaction_pred": 1.4975844167929608, "enthalpy_of_reaction_ref": 0.8685681479983032, "enthalpy_of_reaction_abs_error": 0.6290162687946577 }, "011716": { "activation_energy_pred": 203.4237599541375, "activation_energy_ref": 167.68554382922594, "activation_energy_abs_error": 35.73821612491156, "enthalpy_of_reaction_pred": 116.22606278350577, "enthalpy_of_reaction_ref": 98.14876221868326, "enthalpy_of_reaction_abs_error": 18.077300564822508 }, "007673": { "activation_energy_pred": 92.08455158336437, "activation_energy_ref": 92.77076651420793, "activation_energy_abs_error": 0.6862149308435619, "enthalpy_of_reaction_pred": 86.90493630722631, "enthalpy_of_reaction_ref": 63.985722501791315, "enthalpy_of_reaction_abs_error": 22.919213805434993 }, "005540": { "activation_energy_pred": 119.35635201557307, "activation_energy_ref": 116.97444271395216, "activation_energy_abs_error": 2.381909301620908, "enthalpy_of_reaction_pred": 84.6304095989617, "enthalpy_of_reaction_ref": 66.26642223077943, "enthalpy_of_reaction_abs_error": 18.36398736818228 }, "004492": { "activation_energy_pred": 94.51671875649481, "activation_energy_ref": 62.041564625513274, "activation_energy_abs_error": 32.47515413098154, "enthalpy_of_reaction_pred": 90.7783877311158, "enthalpy_of_reaction_ref": 51.05084351726691, "enthalpy_of_reaction_abs_error": 39.72754421384889 }, "000032": { "activation_energy_pred": 101.63305974460673, "activation_energy_ref": 82.50257710719598, "activation_energy_abs_error": 19.13048263741075, "enthalpy_of_reaction_pred": 5.235915442201076, "enthalpy_of_reaction_ref": 4.950108681456186, "enthalpy_of_reaction_abs_error": 0.2858067607448902 }, "002765": { "activation_energy_pred": 91.56659005573601, "activation_energy_ref": 73.27710515758372, "activation_energy_abs_error": 18.289484898152296, "enthalpy_of_reaction_pred": 33.262138099438744, "enthalpy_of_reaction_ref": 36.644349134585354, "enthalpy_of_reaction_abs_error": 3.382211035146611 }, "007217": { "activation_energy_pred": 74.7441004414577, "activation_energy_ref": 90.71166603756137, "activation_energy_abs_error": 15.967565596103668, "enthalpy_of_reaction_pred": 32.58653610688634, "enthalpy_of_reaction_ref": 35.638629885419505, "enthalpy_of_reaction_abs_error": 3.0520937785331625 }, "011372": { "activation_energy_pred": 133.0935925306112, "activation_energy_ref": 138.07113174491678, "activation_energy_abs_error": 4.97753921430558, "enthalpy_of_reaction_pred": 37.923791847977554, "enthalpy_of_reaction_ref": 38.70852384096361, "enthalpy_of_reaction_abs_error": 0.7847319929860532 }, "003485": { "activation_energy_pred": 146.6731925806671, "activation_energy_ref": 123.5620726995403, "activation_energy_abs_error": 23.111119881126797, "enthalpy_of_reaction_pred": 36.178486700577196, "enthalpy_of_reaction_ref": 37.80447568107047, "enthalpy_of_reaction_abs_error": 1.6259889804932754 }, "007819": { "activation_energy_pred": 127.57617625818239, "activation_energy_ref": 128.60368807218038, "activation_energy_abs_error": 1.0275118139979895, "enthalpy_of_reaction_pred": 20.493260440416634, "enthalpy_of_reaction_ref": 22.09036963689141, "enthalpy_of_reaction_abs_error": 1.5971091964747757 }, "002557": { "activation_energy_pred": 74.37251934557571, "activation_energy_ref": 82.68573839362944, "activation_energy_abs_error": 8.313219048053725, "enthalpy_of_reaction_pred": -0.7656822582066525, "enthalpy_of_reaction_ref": 1.7459209890803322, "enthalpy_of_reaction_abs_error": 2.5116032472869847 }, "010092": { "activation_energy_pred": 80.98215883926605, "activation_energy_ref": 73.77205060154665, "activation_energy_abs_error": 7.210108237719396, "enthalpy_of_reaction_pred": 16.05680735607166, "enthalpy_of_reaction_ref": 15.286353496427182, "enthalpy_of_reaction_abs_error": 0.7704538596444763 }, "008851": { "activation_energy_pred": 134.71503731270786, "activation_energy_ref": 108.08185473899357, "activation_energy_abs_error": 26.633182573714294, "enthalpy_of_reaction_pred": 26.123277044913266, "enthalpy_of_reaction_ref": 23.195275414414937, "enthalpy_of_reaction_abs_error": 2.928001630498329 }, "007025": { "activation_energy_pred": 116.11346245140885, "activation_energy_ref": 124.35263703015517, "activation_energy_abs_error": 8.239174578746315, "enthalpy_of_reaction_pred": 19.840178514277795, "enthalpy_of_reaction_ref": 16.12774847721448, "enthalpy_of_reaction_abs_error": 3.7124300370633136 }, "009983": { "activation_energy_pred": 148.29463736276375, "activation_energy_ref": 135.53508216777118, "activation_energy_abs_error": 12.759555194992572, "enthalpy_of_reaction_pred": 99.74137416546, "enthalpy_of_reaction_ref": 99.47159543973976, "enthalpy_of_reaction_abs_error": 0.26977872572024353 }, "011140": { "activation_energy_pred": 109.22232212749077, "activation_energy_ref": 81.63975926756393, "activation_energy_abs_error": 27.58256285992684, "enthalpy_of_reaction_pred": 36.977949058433296, "enthalpy_of_reaction_ref": 39.865913944202475, "enthalpy_of_reaction_abs_error": 2.887964885769179 }, "005772": { "activation_energy_pred": 89.43844377924688, "activation_energy_ref": 59.6813102523447, "activation_energy_abs_error": 29.75713352690218, "enthalpy_of_reaction_pred": 69.67708549741656, "enthalpy_of_reaction_ref": 33.32451791368658, "enthalpy_of_reaction_abs_error": 36.35256758372998 }, "000200": { "activation_energy_pred": 76.54570575489197, "activation_energy_ref": 45.46690065419534, "activation_energy_abs_error": 31.078805100696627, "enthalpy_of_reaction_pred": 16.169407688139472, "enthalpy_of_reaction_ref": 12.886721838411177, "enthalpy_of_reaction_abs_error": 3.2826858497282956 }, "009722": { "activation_energy_pred": 59.63313587495941, "activation_energy_ref": 43.815708240901586, "activation_energy_abs_error": 15.817427634057822, "enthalpy_of_reaction_pred": -3.4230500955309253, "enthalpy_of_reaction_ref": -3.6075706596311647, "enthalpy_of_reaction_abs_error": 0.18452056410023943 }, "003218": { "activation_energy_pred": 124.85124822158832, "activation_energy_ref": 113.61322925274726, "activation_energy_abs_error": 11.238018968841061, "enthalpy_of_reaction_pred": 33.70127939459053, "enthalpy_of_reaction_ref": 33.53561830538092, "enthalpy_of_reaction_abs_error": 0.16566108920960687 }, "004801": { "activation_energy_pred": 138.79116933434852, "activation_energy_ref": 111.71528989486978, "activation_energy_abs_error": 27.07587943947874, "enthalpy_of_reaction_pred": 39.77043729426805, "enthalpy_of_reaction_ref": 41.83672070354805, "enthalpy_of_reaction_abs_error": 2.066283409280004 }, "009510": { "activation_energy_pred": 197.00554102499154, "activation_energy_ref": 143.85421642661095, "activation_energy_abs_error": 53.1513245983806, "enthalpy_of_reaction_pred": 133.45391359328642, "enthalpy_of_reaction_ref": 83.63612254161853, "enthalpy_of_reaction_abs_error": 49.81779105166788 }, "006558": { "activation_energy_pred": 75.2395419026725, "activation_energy_ref": 72.06900714509538, "activation_energy_abs_error": 3.1705347575771157, "enthalpy_of_reaction_pred": 42.47284526441945, "enthalpy_of_reaction_ref": 45.142594294506125, "enthalpy_of_reaction_abs_error": 2.6697490300866775 }, "003816": { "activation_energy_pred": 158.48496741693816, "activation_energy_ref": 143.45563296540058, "activation_energy_abs_error": 15.02933445153758, "enthalpy_of_reaction_pred": 85.54247228891472, "enthalpy_of_reaction_ref": 86.06032972873072, "enthalpy_of_reaction_abs_error": 0.5178574398159981 }, "001319": { "activation_energy_pred": 81.33121986876358, "activation_energy_ref": 74.67583821955486, "activation_energy_abs_error": 6.655381649208721, "enthalpy_of_reaction_pred": 43.54254841929651, "enthalpy_of_reaction_ref": 45.97684972369461, "enthalpy_of_reaction_abs_error": 2.4343013043981045 }, "010865": { "activation_energy_pred": 134.78259751194855, "activation_energy_ref": 122.00018586250371, "activation_energy_abs_error": 12.782411649444839, "enthalpy_of_reaction_pred": 95.44004147965461, "enthalpy_of_reaction_ref": 78.14083546880283, "enthalpy_of_reaction_abs_error": 17.299206010851776 }, "006900": { "activation_energy_pred": 101.3402988811722, "activation_energy_ref": 84.70313496870222, "activation_energy_abs_error": 16.637163912469987, "enthalpy_of_reaction_pred": 20.29057984263636, "enthalpy_of_reaction_ref": 22.26197132069501, "enthalpy_of_reaction_abs_error": 1.9713914780586492 }, "009174": { "activation_energy_pred": 140.30001378437737, "activation_energy_ref": 120.14558105231845, "activation_energy_abs_error": 20.154432732058922, "enthalpy_of_reaction_pred": 116.04590225213906, "enthalpy_of_reaction_ref": 106.26245226769242, "enthalpy_of_reaction_abs_error": 9.783449984446634 }, "010059": { "activation_energy_pred": 90.84594793035649, "activation_energy_ref": 77.95203262145515, "activation_energy_abs_error": 12.893915308901342, "enthalpy_of_reaction_pred": 10.111509821697837, "enthalpy_of_reaction_ref": 11.550179355661385, "enthalpy_of_reaction_abs_error": 1.438669533963548 }, "009948": { "activation_energy_pred": 127.21585519547807, "activation_energy_ref": 58.6043802894128, "activation_energy_abs_error": 68.61147490606527, "enthalpy_of_reaction_pred": 120.73007606709143, "enthalpy_of_reaction_ref": 44.912520652549574, "enthalpy_of_reaction_abs_error": 75.81755541454186 }, "008294": { "activation_energy_pred": 106.745114821475, "activation_energy_ref": 95.51231432968052, "activation_energy_abs_error": 11.232800491794478, "enthalpy_of_reaction_pred": 31.122731789713725, "enthalpy_of_reaction_ref": 34.26099237348535, "enthalpy_of_reaction_abs_error": 3.1382605837716255 }, "009346": { "activation_energy_pred": 123.17350327345775, "activation_energy_ref": 108.80292352742981, "activation_energy_abs_error": 14.370579746027943, "enthalpy_of_reaction_pred": 104.33546771475812, "enthalpy_of_reaction_ref": 80.85871764383046, "enthalpy_of_reaction_abs_error": 23.476750070927665 }, "001917": { "activation_energy_pred": 158.9241087120754, "activation_energy_ref": 146.2026982204552, "activation_energy_abs_error": 12.72141049162019, "enthalpy_of_reaction_pred": 106.7788949211099, "enthalpy_of_reaction_ref": 77.44486272858921, "enthalpy_of_reaction_abs_error": 29.33403219252068 }, "004459": { "activation_energy_pred": 103.65986572223483, "activation_energy_ref": 85.64013126527425, "activation_energy_abs_error": 18.019734456960578, "enthalpy_of_reaction_pred": 91.25130912588793, "enthalpy_of_reaction_ref": 64.07219694371452, "enthalpy_of_reaction_abs_error": 27.179112182173412 }, "008052": { "activation_energy_pred": 94.74191942065954, "activation_energy_ref": 88.50754894252168, "activation_energy_abs_error": 6.234370478137862, "enthalpy_of_reaction_pred": 12.971558256773278, "enthalpy_of_reaction_ref": 15.135420217004139, "enthalpy_of_reaction_abs_error": 2.163861960230861 }, "010891": { "activation_energy_pred": 90.59822719974909, "activation_energy_ref": 77.99185361823766, "activation_energy_abs_error": 12.606373581511434, "enthalpy_of_reaction_pred": 68.88888317276724, "enthalpy_of_reaction_ref": 57.7825685608841, "enthalpy_of_reaction_abs_error": 11.106314611883136 }, "007826": { "activation_energy_pred": 76.45562548923772, "activation_energy_ref": 55.217495165619766, "activation_energy_abs_error": 21.238130323617952, "enthalpy_of_reaction_pred": -4.323852752277162, "enthalpy_of_reaction_ref": -4.792224605218507, "enthalpy_of_reaction_abs_error": 0.4683718529413454 }, "011943": { "activation_energy_pred": 137.23728475152166, "activation_energy_ref": 154.03391463906155, "activation_energy_abs_error": 16.796629887539893, "enthalpy_of_reaction_pred": 79.13551339297555, "enthalpy_of_reaction_ref": 68.42437019245699, "enthalpy_of_reaction_abs_error": 10.711143200518563 }, "002568": { "activation_energy_pred": 142.94612158849486, "activation_energy_ref": 114.15851488549379, "activation_energy_abs_error": 28.787606703001074, "enthalpy_of_reaction_pred": 108.04001864051679, "enthalpy_of_reaction_ref": 79.21525407620356, "enthalpy_of_reaction_abs_error": 28.824764564313227 }, "009180": { "activation_energy_pred": 121.94615965368575, "activation_energy_ref": 103.77026102034142, "activation_energy_abs_error": 18.17589863334433, "enthalpy_of_reaction_pred": -8.287384441820905, "enthalpy_of_reaction_ref": -7.757343935227254, "enthalpy_of_reaction_abs_error": 0.5300405065936502 }, "003688": { "activation_energy_pred": 154.74663639153005, "activation_energy_ref": 137.15926098951604, "activation_energy_abs_error": 17.587375402014004, "enthalpy_of_reaction_pred": 77.3902082455752, "enthalpy_of_reaction_ref": 84.30192261937191, "enthalpy_of_reaction_abs_error": 6.911714373796713 }, "008260": { "activation_energy_pred": 120.7525961335341, "activation_energy_ref": 112.44142657518387, "activation_energy_abs_error": 8.31116955835023, "enthalpy_of_reaction_pred": 102.24110153788934, "enthalpy_of_reaction_ref": 92.86162373318803, "enthalpy_of_reaction_abs_error": 9.37947780470131 }, "007228": { "activation_energy_pred": 139.82709238957614, "activation_energy_ref": 115.68980254189228, "activation_energy_abs_error": 24.13728984768386, "enthalpy_of_reaction_pred": 120.36975500438712, "enthalpy_of_reaction_ref": 87.48449104241445, "enthalpy_of_reaction_abs_error": 32.88526396197267 }, "000831": { "activation_energy_pred": 113.79389561034623, "activation_energy_ref": 90.0411489084654, "activation_energy_abs_error": 23.752746701880824, "enthalpy_of_reaction_pred": 63.79934816228342, "enthalpy_of_reaction_ref": 62.87822441995377, "enthalpy_of_reaction_abs_error": 0.9211237423296552 }, "008604": { "activation_energy_pred": 80.1489163817896, "activation_energy_ref": 87.39683644345496, "activation_energy_abs_error": 7.247920061665354, "enthalpy_of_reaction_pred": -36.49376763042528, "enthalpy_of_reaction_ref": -34.1777042990434, "enthalpy_of_reaction_abs_error": 2.3160633313818835 }, "011729": { "activation_energy_pred": 68.03312064887723, "activation_energy_ref": 56.739192344015464, "activation_energy_abs_error": 11.293928304861765, "enthalpy_of_reaction_pred": 51.75111262864084, "enthalpy_of_reaction_ref": 11.177368711621966, "enthalpy_of_reaction_abs_error": 40.573743917018874 }, "000469": { "activation_energy_pred": 110.21320504986215, "activation_energy_ref": 85.08641736485879, "activation_energy_abs_error": 25.126787685003364, "enthalpy_of_reaction_pred": 93.6046560665709, "enthalpy_of_reaction_ref": 60.768659319437575, "enthalpy_of_reaction_abs_error": 32.83599674713332 }, "005927": { "activation_energy_pred": 77.55910874370602, "activation_energy_ref": 50.49025932964287, "activation_energy_abs_error": 27.068849414063152, "enthalpy_of_reaction_pred": 61.68246191900107, "enthalpy_of_reaction_ref": 23.84537683724193, "enthalpy_of_reaction_abs_error": 37.83708508175914 }, "005329": { "activation_energy_pred": 136.02120116495644, "activation_energy_ref": 109.79741907981224, "activation_energy_abs_error": 26.223782085144194, "enthalpy_of_reaction_pred": 12.813917791878339, "enthalpy_of_reaction_ref": 12.420341314893449, "enthalpy_of_reaction_abs_error": 0.3935764769848902 }, "001789": { "activation_energy_pred": 117.59978683499503, "activation_energy_ref": 104.36600274278317, "activation_energy_abs_error": 13.233784092211863, "enthalpy_of_reaction_pred": 82.64864375418983, "enthalpy_of_reaction_ref": 59.082010112149874, "enthalpy_of_reaction_abs_error": 23.56663364203996 }, "008436": { "activation_energy_pred": 74.991821172036, "activation_energy_ref": 54.76208771156962, "activation_energy_abs_error": 20.229733460466377, "enthalpy_of_reaction_pred": -6.733499858994037, "enthalpy_of_reaction_ref": -5.095330181706231, "enthalpy_of_reaction_abs_error": 1.6381696772878058 }, "002930": { "activation_energy_pred": 128.4319387820724, "activation_energy_ref": 90.30092094119755, "activation_energy_abs_error": 38.13101784087485, "enthalpy_of_reaction_pred": 91.22878905947437, "enthalpy_of_reaction_ref": 75.75005169407814, "enthalpy_of_reaction_abs_error": 15.478737365396228 }, "004206": { "activation_energy_pred": 97.06148626172217, "activation_energy_ref": 77.74500539363362, "activation_energy_abs_error": 19.316480868088547, "enthalpy_of_reaction_pred": 64.28352959026233, "enthalpy_of_reaction_ref": 28.53917376132449, "enthalpy_of_reaction_abs_error": 35.74435582893784 }, "001774": { "activation_energy_pred": 63.83312826193287, "activation_energy_ref": 52.31449713773327, "activation_energy_abs_error": 11.518631124199601, "enthalpy_of_reaction_pred": 21.382803063926985, "enthalpy_of_reaction_ref": 21.609348439320456, "enthalpy_of_reaction_abs_error": 0.22654537539347075 }, "003023": { "activation_energy_pred": 67.81918001791928, "activation_energy_ref": 67.10032663118909, "activation_energy_abs_error": 0.7188533867301885, "enthalpy_of_reaction_pred": 5.494896206015255, "enthalpy_of_reaction_ref": 6.675462671730202, "enthalpy_of_reaction_abs_error": 1.1805664657149464 }, "009519": { "activation_energy_pred": 69.31676443474134, "activation_energy_ref": 61.563660330168204, "activation_energy_abs_error": 7.75310410457314, "enthalpy_of_reaction_pred": 55.06156239210395, "enthalpy_of_reaction_ref": 40.6540498760296, "enthalpy_of_reaction_abs_error": 14.407512516074348 }, "010434": { "activation_energy_pred": 144.55630633738474, "activation_energy_ref": 111.76178834520397, "activation_energy_abs_error": 32.79451799218077, "enthalpy_of_reaction_pred": -10.088989755284274, "enthalpy_of_reaction_ref": -14.336714013916207, "enthalpy_of_reaction_abs_error": 4.2477242586319335 }, "007483": { "activation_energy_pred": 121.13543726262287, "activation_energy_ref": 95.17032211806509, "activation_energy_abs_error": 25.965115144557785, "enthalpy_of_reaction_pred": 28.397803753148764, "enthalpy_of_reaction_ref": 27.553917532583, "enthalpy_of_reaction_abs_error": 0.8438862205657642 }, "006551": { "activation_energy_pred": 86.94997644002433, "activation_energy_ref": 100.23073641886003, "activation_energy_abs_error": 13.280759978835704, "enthalpy_of_reaction_pred": 30.582250195700908, "enthalpy_of_reaction_ref": 26.209481859434163, "enthalpy_of_reaction_abs_error": 4.372768336266745 }, "003211": { "activation_energy_pred": 164.5428652834089, "activation_energy_ref": 123.6706123817712, "activation_energy_abs_error": 40.872252901637694, "enthalpy_of_reaction_pred": 111.4180286032497, "enthalpy_of_reaction_ref": 108.30443453753833, "enthalpy_of_reaction_abs_error": 3.113594065711368 }, "010606": { "activation_energy_pred": 148.92519922248903, "activation_energy_ref": 120.3565732613497, "activation_energy_abs_error": 28.568625961139333, "enthalpy_of_reaction_pred": 117.17190557305003, "enthalpy_of_reaction_ref": 108.71001347404672, "enthalpy_of_reaction_abs_error": 8.461892099003308 }, "006763": { "activation_energy_pred": 104.62822857819265, "activation_energy_ref": 88.97391917483765, "activation_energy_abs_error": 15.654309403355, "enthalpy_of_reaction_pred": 16.28200802023639, "enthalpy_of_reaction_ref": 17.888450576894684, "enthalpy_of_reaction_abs_error": 1.606442556658294 }, "004034": { "activation_energy_pred": 93.06417447252898, "activation_energy_ref": 68.78294019974419, "activation_energy_abs_error": 24.281234272784786, "enthalpy_of_reaction_pred": 45.19777330098441, "enthalpy_of_reaction_ref": 46.48040735843824, "enthalpy_of_reaction_abs_error": 1.2826340574538335 }, "001546": { "activation_energy_pred": 142.29303966238513, "activation_energy_ref": 113.60711643222021, "activation_energy_abs_error": 28.685923230164917, "enthalpy_of_reaction_pred": 35.165083711763145, "enthalpy_of_reaction_ref": 36.73551471164683, "enthalpy_of_reaction_abs_error": 1.5704309998836834 }, "000494": { "activation_energy_pred": 90.02396550608682, "activation_energy_ref": 90.43793311179616, "activation_energy_abs_error": 0.4139676057093311, "enthalpy_of_reaction_pred": -4.346372818690725, "enthalpy_of_reaction_ref": -2.163080361497123, "enthalpy_of_reaction_abs_error": 2.183292457193602 }, "004808": { "activation_energy_pred": 42.90072652636445, "activation_energy_ref": 27.535926020907937, "activation_energy_abs_error": 15.364800505456515, "enthalpy_of_reaction_pred": -9.008026567229535, "enthalpy_of_reaction_ref": -8.382756626204355, "enthalpy_of_reaction_abs_error": 0.6252699410251807 }, "003675": { "activation_energy_pred": 111.81212976554525, "activation_energy_ref": 111.56517105989042, "activation_energy_abs_error": 0.24695870565483347, "enthalpy_of_reaction_pred": 64.06958895930438, "enthalpy_of_reaction_ref": 58.54758277744986, "enthalpy_of_reaction_abs_error": 5.522006181854522 }, "006307": { "activation_energy_pred": 85.81271308593568, "activation_energy_ref": 57.95315298909554, "activation_energy_abs_error": 27.85956009684014, "enthalpy_of_reaction_pred": -16.991390112409135, "enthalpy_of_reaction_ref": -17.64575972786406, "enthalpy_of_reaction_abs_error": 0.6543696154549252 }, "010262": { "activation_energy_pred": 67.65027951978846, "activation_energy_ref": 94.4626369139587, "activation_energy_abs_error": 26.81235739417025, "enthalpy_of_reaction_pred": 48.84602406073827, "enthalpy_of_reaction_ref": 52.70362434524577, "enthalpy_of_reaction_abs_error": 3.857600284507498 }, "004450": { "activation_energy_pred": 66.34411566753988, "activation_energy_ref": 59.99600843837834, "activation_energy_abs_error": 6.348107229161542, "enthalpy_of_reaction_pred": 5.618756571318954, "enthalpy_of_reaction_ref": -15.513043230923358, "enthalpy_of_reaction_abs_error": 21.131799802242313 }, "005582": { "activation_energy_pred": 58.78863338427618, "activation_energy_ref": 58.67505316482857, "activation_energy_abs_error": 0.11358021944761276, "enthalpy_of_reaction_pred": -11.958155267988332, "enthalpy_of_reaction_ref": -8.641752429801272, "enthalpy_of_reaction_abs_error": 3.3164028381870594 }, "001122": { "activation_energy_pred": 120.0769941409817, "activation_energy_ref": 75.8682371378236, "activation_energy_abs_error": 44.2087570031581, "enthalpy_of_reaction_pred": 105.19123023867724, "enthalpy_of_reaction_ref": 69.30996449163649, "enthalpy_of_reaction_abs_error": 35.88126574704074 }, "004662": { "activation_energy_pred": 95.71028227664647, "activation_energy_ref": 79.71009284356842, "activation_energy_abs_error": 16.00018943307805, "enthalpy_of_reaction_pred": 55.60204398614587, "enthalpy_of_reaction_ref": 68.74176133528817, "enthalpy_of_reaction_abs_error": 13.139717349142302 }, "001310": { "activation_energy_pred": 106.18211316104862, "activation_energy_ref": 88.28570295343525, "activation_energy_abs_error": 17.89641020761337, "enthalpy_of_reaction_pred": 94.29151809233008, "enthalpy_of_reaction_ref": 71.192584775039, "enthalpy_of_reaction_abs_error": 23.098933317291085 }, "006909": { "activation_energy_pred": 147.14611397543922, "activation_energy_ref": 143.28598992689513, "activation_energy_abs_error": 3.860124048544094, "enthalpy_of_reaction_pred": 16.597288950084476, "enthalpy_of_reaction_ref": 18.385326490941225, "enthalpy_of_reaction_abs_error": 1.7880375408567488 }, "002595": { "activation_energy_pred": 61.61490171976038, "activation_energy_ref": 57.35007668522303, "activation_energy_abs_error": 4.264825034537353, "enthalpy_of_reaction_pred": 21.73186409342452, "enthalpy_of_reaction_ref": 23.672058726864634, "enthalpy_of_reaction_abs_error": 1.9401946334401146 }, "003447": { "activation_energy_pred": 101.17139838304138, "activation_energy_ref": 97.85547227060306, "activation_energy_abs_error": 3.3159261124383193, "enthalpy_of_reaction_pred": 104.62822857819265, "enthalpy_of_reaction_ref": 89.69692709302763, "enthalpy_of_reaction_abs_error": 14.931301485165022 }, "006135": { "activation_energy_pred": 87.2202172370744, "activation_energy_ref": 94.23928295695805, "activation_energy_abs_error": 7.019065719883656, "enthalpy_of_reaction_pred": -7.9721035119728185, "enthalpy_of_reaction_ref": -6.4404151388735045, "enthalpy_of_reaction_abs_error": 1.531688373099314 }, "009941": { "activation_energy_pred": 130.5713450917683, "activation_energy_ref": 67.74402199831093, "activation_energy_abs_error": 62.82732309345738, "enthalpy_of_reaction_pred": 108.5242000684957, "enthalpy_of_reaction_ref": 52.34239501567208, "enthalpy_of_reaction_abs_error": 56.18180505282362 }, "011182": { "activation_energy_pred": 117.91506776481401, "activation_energy_ref": 92.94242341886275, "activation_energy_abs_error": 24.972644345951267, "enthalpy_of_reaction_pred": 4.07613202164066, "enthalpy_of_reaction_ref": 2.1404243837459944, "enthalpy_of_reaction_abs_error": 1.9357076378946658 }, "010050": { "activation_energy_pred": 116.69898417824879, "activation_energy_ref": 120.14554798250902, "activation_energy_abs_error": 3.4465638042602222, "enthalpy_of_reaction_pred": 27.406920830748277, "enthalpy_of_reaction_ref": 29.77932960013277, "enthalpy_of_reaction_abs_error": 2.372408769384492 }, "008893": { "activation_energy_pred": 89.44970381245366, "activation_energy_ref": 86.56044691737043, "activation_energy_abs_error": 2.8892568950832356, "enthalpy_of_reaction_pred": 72.19933293623035, "enthalpy_of_reaction_ref": 50.80974936604616, "enthalpy_of_reaction_abs_error": 21.389583570184186 }, "002753": { "activation_energy_pred": 92.18589188225451, "activation_energy_ref": 66.19691438940936, "activation_energy_abs_error": 25.98897749284515, "enthalpy_of_reaction_pred": 76.57948585454142, "enthalpy_of_reaction_ref": 46.77659683942329, "enthalpy_of_reaction_abs_error": 29.802889015118126 }, "008269": { "activation_energy_pred": 128.92738024325809, "activation_energy_ref": 104.24865314157796, "activation_energy_abs_error": 24.678727101680124, "enthalpy_of_reaction_pred": 88.54890115570743, "enthalpy_of_reaction_ref": 55.03727758882451, "enthalpy_of_reaction_abs_error": 33.51162356688292 }, "003681": { "activation_energy_pred": 103.53600535690202, "activation_energy_ref": 124.20927791524446, "activation_energy_abs_error": 20.673272558342433, "enthalpy_of_reaction_pred": 75.83632366271922, "enthalpy_of_reaction_ref": 70.77007136645261, "enthalpy_of_reaction_abs_error": 5.066252296266612 }, "011344": { "activation_energy_pred": 120.21211453949218, "activation_energy_ref": 132.7535328839149, "activation_energy_abs_error": 12.54141834442271, "enthalpy_of_reaction_pred": 102.74780303231091, "enthalpy_of_reaction_ref": 109.95796090955264, "enthalpy_of_reaction_abs_error": 7.210157877241727 }, "007221": { "activation_energy_pred": 105.95691249685478, "activation_energy_ref": 83.84653806945425, "activation_energy_abs_error": 22.11037442740053, "enthalpy_of_reaction_pred": 84.40520893479697, "enthalpy_of_reaction_ref": 60.05243728851201, "enthalpy_of_reaction_abs_error": 24.352771646284964 }, "010296": { "activation_energy_pred": 161.08603508822853, "activation_energy_ref": 110.76577145894407, "activation_energy_abs_error": 50.320263629284455, "enthalpy_of_reaction_pred": 82.2432825586875, "enthalpy_of_reaction_ref": 85.13194323828793, "enthalpy_of_reaction_abs_error": 2.8886606796004344 }, "000838": { "activation_energy_pred": 71.59129114294774, "activation_energy_ref": 61.56907460725051, "activation_energy_abs_error": 10.022216535697225, "enthalpy_of_reaction_pred": 41.32432187709492, "enthalpy_of_reaction_ref": 42.48496921651531, "enthalpy_of_reaction_abs_error": 1.160647339420393 }, "005576": { "activation_energy_pred": 164.44152498448966, "activation_energy_ref": 157.99827524987631, "activation_energy_abs_error": 6.443249734613346, "enthalpy_of_reaction_pred": 17.261630909430096, "enthalpy_of_reaction_ref": 20.379488022532314, "enthalpy_of_reaction_abs_error": 3.117857113102218 }, "000004": { "activation_energy_pred": 100.88989755281364, "activation_energy_ref": 76.49542141353595, "activation_energy_abs_error": 24.394476139277685, "enthalpy_of_reaction_pred": -2.094366176868789, "enthalpy_of_reaction_ref": -1.8569519465963822, "enthalpy_of_reaction_abs_error": 0.2374142302724067 }, "004696": { "activation_energy_pred": 97.47810749046039, "activation_energy_ref": 90.93323912273627, "activation_energy_abs_error": 6.544868367724121, "enthalpy_of_reaction_pred": 72.54839396569878, "enthalpy_of_reaction_ref": 55.80554977169959, "enthalpy_of_reaction_abs_error": 16.74284419399919 }, "005744": { "activation_energy_pred": 97.286686925916, "activation_energy_ref": 102.59579161586589, "activation_energy_abs_error": 5.309104689949891, "enthalpy_of_reaction_pred": 76.11782449294697, "enthalpy_of_reaction_ref": 60.026230674033286, "enthalpy_of_reaction_abs_error": 16.09159381891368 }, "000236": { "activation_energy_pred": 113.43357454764191, "activation_energy_ref": 106.04722506008693, "activation_energy_abs_error": 7.38634948755498, "enthalpy_of_reaction_pred": 103.27702459311695, "enthalpy_of_reaction_ref": 105.31949758061091, "enthalpy_of_reaction_abs_error": 2.0424729874939658 }, "009189": { "activation_energy_pred": 118.4780694252986, "activation_energy_ref": 98.56652757702977, "activation_energy_abs_error": 19.911541848268826, "enthalpy_of_reaction_pred": 89.4271837460401, "enthalpy_of_reaction_ref": 88.56439489813056, "enthalpy_of_reaction_abs_error": 0.8627888479095418 }, "002561": { "activation_energy_pred": 84.29260860270006, "activation_energy_ref": 72.08368879550835, "activation_energy_abs_error": 12.208919807191705, "enthalpy_of_reaction_pred": -4.132432187703671, "enthalpy_of_reaction_ref": -2.968024071189575, "enthalpy_of_reaction_abs_error": 1.164408116514096 }, "010898": { "activation_energy_pred": 61.82884235071833, "activation_energy_ref": 85.64724941874738, "activation_energy_abs_error": 23.818407068029046, "enthalpy_of_reaction_pred": 5.359775807475671, "enthalpy_of_reaction_ref": 8.28662864168291, "enthalpy_of_reaction_abs_error": 2.9268528342072386 }, "011176": { "activation_energy_pred": 64.51999028766295, "activation_energy_ref": 56.253128857089905, "activation_energy_abs_error": 8.266861430573044, "enthalpy_of_reaction_pred": 33.73505949421087, "enthalpy_of_reaction_ref": 35.40817440400133, "enthalpy_of_reaction_abs_error": 1.6731149097904563 }, "008867": { "activation_energy_pred": 74.72158037504414, "activation_energy_ref": 92.29954682604875, "activation_energy_abs_error": 17.577966451004613, "enthalpy_of_reaction_pred": 56.54788677569013, "enthalpy_of_reaction_ref": 39.02901808073511, "enthalpy_of_reaction_abs_error": 17.518868694955017 }, "007013": { "activation_energy_pred": 145.47962906051544, "activation_energy_ref": 125.32374587006052, "activation_energy_abs_error": 20.155883190454915, "enthalpy_of_reaction_pred": 19.299696920264978, "enthalpy_of_reaction_ref": 19.33561582225957, "enthalpy_of_reaction_abs_error": 0.03591890199459158 }, "005320": { "activation_energy_pred": 115.46038052529912, "activation_energy_ref": 129.48748662759317, "activation_energy_abs_error": 14.027106102294056, "enthalpy_of_reaction_pred": 89.92262520722579, "enthalpy_of_reaction_ref": 95.99087286641588, "enthalpy_of_reaction_abs_error": 6.068247659190092 }, "001780": { "activation_energy_pred": 125.0539288193686, "activation_energy_ref": 106.20216799946502, "activation_energy_abs_error": 18.851760819903575, "enthalpy_of_reaction_pred": 25.425154985976405, "enthalpy_of_reaction_ref": 24.766428306960734, "enthalpy_of_reaction_abs_error": 0.6587266790156718 }, "000652": { "activation_energy_pred": 117.65608700105804, "activation_energy_ref": 94.03642747469712, "activation_energy_abs_error": 23.61965952636092, "enthalpy_of_reaction_pred": 47.25835937826196, "enthalpy_of_reaction_ref": 50.483046547771664, "enthalpy_of_reaction_abs_error": 3.224687169509707 }, "002105": { "activation_energy_pred": 91.2062689930608, "activation_energy_ref": 78.08435221359832, "activation_energy_abs_error": 13.121916779462481, "enthalpy_of_reaction_pred": 49.10500482455245, "enthalpy_of_reaction_ref": 44.83845897510764, "enthalpy_of_reaction_abs_error": 4.26654584944481 }, "007477": { "activation_energy_pred": 150.68176440306706, "activation_energy_ref": 125.42607816605596, "activation_energy_abs_error": 25.255686237011105, "enthalpy_of_reaction_pred": 87.35533763555577, "enthalpy_of_reaction_ref": 61.53296570532257, "enthalpy_of_reaction_abs_error": 25.822371930233203 }, "002939": { "activation_energy_pred": 96.3633642027853, "activation_energy_ref": 70.78171737710363, "activation_energy_abs_error": 25.581646825681673, "enthalpy_of_reaction_pred": 25.886816347541753, "enthalpy_of_reaction_ref": 28.014074919425184, "enthalpy_of_reaction_abs_error": 2.1272585718834307 }, "011512": { "activation_energy_pred": 88.36874062436982, "activation_energy_ref": 82.87401708227117, "activation_energy_abs_error": 5.494723542098654, "enthalpy_of_reaction_pred": 9.39086769631831, "enthalpy_of_reaction_ref": 10.644997913739644, "enthalpy_of_reaction_abs_error": 1.2541302174213342 }, "002337": { "activation_energy_pred": 107.83733804276562, "activation_energy_ref": 102.78078692415147, "activation_energy_abs_error": 5.056551118614152, "enthalpy_of_reaction_pred": 24.197811366204405, "enthalpy_of_reaction_ref": 25.60757102892967, "enthalpy_of_reaction_abs_error": 1.4097596627252642 }, "007645": { "activation_energy_pred": 70.42024768918054, "activation_energy_ref": 66.5537399831519, "activation_energy_abs_error": 3.866507706028642, "enthalpy_of_reaction_pred": -58.867453616752755, "enthalpy_of_reaction_ref": -54.95071636233479, "enthalpy_of_reaction_abs_error": 3.916737254417967 }, "011720": { "activation_energy_pred": 119.87431354323053, "activation_energy_ref": 83.18189606035594, "activation_energy_abs_error": 36.69241748287459, "enthalpy_of_reaction_pred": 87.2202172370744, "enthalpy_of_reaction_ref": 75.57191261684056, "enthalpy_of_reaction_abs_error": 11.64830462023383 }, "006797": { "activation_energy_pred": 112.62285215660813, "activation_energy_ref": 71.97573238328914, "activation_energy_abs_error": 40.64711977331899, "enthalpy_of_reaction_pred": 40.423519220377784, "enthalpy_of_reaction_ref": 37.62106822273927, "enthalpy_of_reaction_abs_error": 2.802450997638516 }, "005112": { "activation_energy_pred": 99.54995360091561, "activation_energy_ref": 88.55485662896535, "activation_energy_abs_error": 10.995096971950261, "enthalpy_of_reaction_pred": 111.12526773978607, "enthalpy_of_reaction_ref": 71.24837933862, "enthalpy_of_reaction_abs_error": 39.87688840116607 }, "000460": { "activation_energy_pred": 155.97398001133115, "activation_energy_ref": 132.08064125903184, "activation_energy_abs_error": 23.893338752299314, "enthalpy_of_reaction_pred": 49.89320714917267, "enthalpy_of_reaction_ref": 50.120116416568635, "enthalpy_of_reaction_abs_error": 0.22690926739596762 }, "006936": { "activation_energy_pred": 106.65503455582075, "activation_energy_ref": 88.62700609691092, "activation_energy_abs_error": 18.02802845890983, "enthalpy_of_reaction_pred": 54.65620119657251, "enthalpy_of_reaction_ref": 18.869053320988314, "enthalpy_of_reaction_abs_error": 35.787147875584196 }, "009142": { "activation_energy_pred": 181.93961659132037, "activation_energy_ref": 153.80624373076716, "activation_energy_abs_error": 28.13337286055321, "enthalpy_of_reaction_pred": 68.9114032391808, "enthalpy_of_reaction_ref": 65.77457938174484, "enthalpy_of_reaction_abs_error": 3.1368238574359566 }, "008090": { "activation_energy_pred": 102.87166339758551, "activation_energy_ref": 78.60032098126248, "activation_energy_abs_error": 24.271342416323023, "enthalpy_of_reaction_pred": -16.056807356042555, "enthalpy_of_reaction_ref": -13.795751733123325, "enthalpy_of_reaction_abs_error": 2.26105562291923 }, "003478": { "activation_energy_pred": 141.30215673998464, "activation_energy_ref": 112.35645508117159, "activation_energy_abs_error": 28.94570165881305, "enthalpy_of_reaction_pred": 21.236422632209724, "enthalpy_of_reaction_ref": 20.374214872397715, "enthalpy_of_reaction_abs_error": 0.8622077598120086 }, "010853": { "activation_energy_pred": 121.81103925517527, "activation_energy_ref": 81.52297831545002, "activation_energy_abs_error": 40.288060939725256, "enthalpy_of_reaction_pred": 43.44120812040637, "enthalpy_of_reaction_ref": 11.986372784042032, "enthalpy_of_reaction_abs_error": 31.45483533636434 }, "001921": { "activation_energy_pred": 96.54352473412291, "activation_energy_ref": 87.00129514811852, "activation_energy_abs_error": 9.542229586004396, "enthalpy_of_reaction_pred": 19.05197618965758, "enthalpy_of_reaction_ref": 18.856899906197214, "enthalpy_of_reaction_abs_error": 0.19507628346036654 }, "009370": { "activation_energy_pred": 98.48025044606766, "activation_energy_ref": 63.51151819041115, "activation_energy_abs_error": 34.968732255656505, "enthalpy_of_reaction_pred": 21.394063097133767, "enthalpy_of_reaction_ref": 20.44227316690376, "enthalpy_of_reaction_abs_error": 0.9517899302300066 }, "002798": { "activation_energy_pred": 107.73599774390459, "activation_energy_ref": 73.14667054108577, "activation_energy_abs_error": 34.58932720281882, "enthalpy_of_reaction_pred": 96.70116519904695, "enthalpy_of_reaction_ref": 62.69869785654009, "enthalpy_of_reaction_abs_error": 34.00246734250686 }, "006338": { "activation_energy_pred": 78.03203013850725, "activation_energy_ref": 57.59744304441847, "activation_energy_abs_error": 20.434587094088783, "enthalpy_of_reaction_pred": 35.76186547183897, "enthalpy_of_reaction_ref": 34.695085590472445, "enthalpy_of_reaction_abs_error": 1.0667798813665286 }, "001579": { "activation_energy_pred": 99.57247366735828, "activation_energy_ref": 90.37704241843312, "activation_energy_abs_error": 9.19543124892516, "enthalpy_of_reaction_pred": 58.93501381602255, "enthalpy_of_reaction_ref": 46.7791774093057, "enthalpy_of_reaction_abs_error": 12.155836406716844 }, "004837": { "activation_energy_pred": 145.4458489608951, "activation_energy_ref": 120.65482636992238, "activation_energy_abs_error": 24.791022590972716, "enthalpy_of_reaction_pred": 40.35595902110799, "enthalpy_of_reaction_ref": 43.15582720871316, "enthalpy_of_reaction_abs_error": 2.7998681876051705 }, "009714": { "activation_energy_pred": 100.59713668937911, "activation_energy_ref": 77.38430599574349, "activation_energy_abs_error": 23.212830693635624, "enthalpy_of_reaction_pred": 3.7383310253790114, "enthalpy_of_reaction_ref": 6.397609393374296, "enthalpy_of_reaction_abs_error": 2.6592783679952845 }, "010639": { "activation_energy_pred": 104.15530718342052, "activation_energy_ref": 88.99827419713256, "activation_energy_abs_error": 15.157032986287959, "enthalpy_of_reaction_pred": 33.194577900198055, "enthalpy_of_reaction_ref": 32.996231951750815, "enthalpy_of_reaction_abs_error": 0.19834594844724052 }, "009526": { "activation_energy_pred": 74.51889977729297, "activation_energy_ref": 71.61489392933436, "activation_energy_abs_error": 2.904005847958615, "enthalpy_of_reaction_pred": 54.93770202680025, "enthalpy_of_reaction_ref": 58.88441447686637, "enthalpy_of_reaction_abs_error": 3.9467124500661157 }, "003820": { "activation_energy_pred": 86.78107594192261, "activation_energy_ref": 97.01262592329294, "activation_energy_abs_error": 10.231549981370335, "enthalpy_of_reaction_pred": 32.03479447966674, "enthalpy_of_reaction_ref": 32.63492983111064, "enthalpy_of_reaction_abs_error": 0.6001353514438961 }, "004239": { "activation_energy_pred": 72.0416924713063, "activation_energy_ref": 81.66362313824357, "activation_energy_abs_error": 9.62193066693726, "enthalpy_of_reaction_pred": 15.40372542993282, "enthalpy_of_reaction_ref": 14.268126477923943, "enthalpy_of_reaction_abs_error": 1.135598952008877 }, "000699": { "activation_energy_pred": 118.03892813014681, "activation_energy_ref": 89.86490635300288, "activation_energy_abs_error": 28.174021777143935, "enthalpy_of_reaction_pred": 75.98270409446559, "enthalpy_of_reaction_ref": 65.30686740865349, "enthalpy_of_reaction_abs_error": 10.6758366858121 }, "005911": { "activation_energy_pred": 116.72150424469146, "activation_energy_ref": 106.5990040351171, "activation_energy_abs_error": 10.122500209574355, "enthalpy_of_reaction_pred": 70.55536808772013, "enthalpy_of_reaction_ref": 67.35585563327186, "enthalpy_of_reaction_abs_error": 3.199512454448268 }, "008632": { "activation_energy_pred": 93.43575556844007, "activation_energy_ref": 83.46279777956079, "activation_energy_abs_error": 9.972957788879285, "enthalpy_of_reaction_pred": 81.90548156239674, "enthalpy_of_reaction_ref": 82.65875693046837, "enthalpy_of_reaction_abs_error": 0.7532753680716269 }, "002308": { "activation_energy_pred": 69.78968582948437, "activation_energy_ref": 76.60136546569993, "activation_energy_abs_error": 6.811679636215558, "enthalpy_of_reaction_pred": 80.48671737805125, "enthalpy_of_reaction_ref": 32.82195870927535, "enthalpy_of_reaction_abs_error": 47.6647586687759 }, "008400": { "activation_energy_pred": 108.70436059986241, "activation_energy_ref": 100.02388533292105, "activation_energy_abs_error": 8.680475266941357, "enthalpy_of_reaction_pred": 17.745812337409006, "enthalpy_of_reaction_ref": 19.1205260392162, "enthalpy_of_reaction_abs_error": 1.3747137018071953 }, "007448": { "activation_energy_pred": 98.68293104381883, "activation_energy_ref": 78.94622414544574, "activation_energy_abs_error": 19.736706898373086, "enthalpy_of_reaction_pred": 80.55427757732105, "enthalpy_of_reaction_ref": 75.73617256549187, "enthalpy_of_reaction_abs_error": 4.818105011829175 }, "002906": { "activation_energy_pred": 100.09043519498664, "activation_energy_ref": 85.33277550459024, "activation_energy_abs_error": 14.757659690396395, "enthalpy_of_reaction_pred": 109.76280372153269, "enthalpy_of_reaction_ref": 76.84033399133477, "enthalpy_of_reaction_abs_error": 32.92246973019792 }, "008064": { "activation_energy_pred": 123.61264456858044, "activation_energy_ref": 86.74071707949042, "activation_energy_abs_error": 36.87192748909001, "enthalpy_of_reaction_pred": 19.367257119505666, "enthalpy_of_reaction_ref": 21.98458861169638, "enthalpy_of_reaction_abs_error": 2.617331492190715 }, "007810": { "activation_energy_pred": 160.00507190014469, "activation_energy_ref": 98.88055928522954, "activation_energy_abs_error": 61.12451261491515, "enthalpy_of_reaction_pred": 46.571497352502774, "enthalpy_of_reaction_ref": 10.636590165639063, "enthalpy_of_reaction_abs_error": 35.93490718686371 }, "011149": { "activation_energy_pred": 74.76662050787127, "activation_energy_ref": 82.45087233648519, "activation_energy_abs_error": 7.684251828613924, "enthalpy_of_reaction_pred": 0.3603210626752116, "enthalpy_of_reaction_ref": 2.7744216550781857, "enthalpy_of_reaction_abs_error": 2.414100592402974 }, "008858": { "activation_energy_pred": 108.38907967001433, "activation_energy_ref": 98.26818843689398, "activation_energy_abs_error": 10.120891233120346, "enthalpy_of_reaction_pred": 71.14088981456007, "enthalpy_of_reaction_ref": 40.44089238284505, "enthalpy_of_reaction_abs_error": 30.69999743171502 }, "000209": { "activation_energy_pred": 151.87532792324782, "activation_energy_ref": 108.81038586981595, "activation_energy_abs_error": 43.06494205343188, "enthalpy_of_reaction_pred": 90.8346878971497, "enthalpy_of_reaction_ref": 73.1768003446341, "enthalpy_of_reaction_abs_error": 17.657887552515604 }, "000807": { "activation_energy_pred": 132.44051060447237, "activation_energy_ref": 99.34220876402105, "activation_energy_abs_error": 33.09830184045131, "enthalpy_of_reaction_pred": 106.67755462223431, "enthalpy_of_reaction_ref": 81.08513315671007, "enthalpy_of_reaction_abs_error": 25.59242146552424 }, "005549": { "activation_energy_pred": 114.51453773572575, "activation_energy_ref": 103.2904167168308, "activation_energy_abs_error": 11.224121018894948, "enthalpy_of_reaction_pred": 85.64381258780486, "enthalpy_of_reaction_ref": 80.08743755714386, "enthalpy_of_reaction_abs_error": 5.556375030661002 }, "009384": { "activation_energy_pred": 105.16871017223457, "activation_energy_ref": 89.57369603400002, "activation_energy_abs_error": 15.595014138234546, "enthalpy_of_reaction_pred": 55.26424298985512, "enthalpy_of_reaction_ref": 57.70884128319449, "enthalpy_of_reaction_abs_error": 2.444598293339368 }, "008256": { "activation_energy_pred": 112.69041235587792, "activation_energy_ref": 103.83606090841931, "activation_energy_abs_error": 8.854351447458612, "enthalpy_of_reaction_pred": -17.02517021202948, "enthalpy_of_reaction_ref": -8.826413212751504, "enthalpy_of_reaction_abs_error": 8.198756999277975 }, "002330": { "activation_energy_pred": 105.8893522976141, "activation_energy_ref": 83.83173719228944, "activation_energy_abs_error": 22.057615105324658, "enthalpy_of_reaction_pred": 89.20198308184627, "enthalpy_of_reaction_ref": 51.972816359077115, "enthalpy_of_reaction_abs_error": 37.22916672276915 }, "007642": { "activation_energy_pred": 65.13929211415234, "activation_energy_ref": 60.01321481022751, "activation_energy_abs_error": 5.126077303924831, "enthalpy_of_reaction_pred": 55.5232237536693, "enthalpy_of_reaction_ref": 46.50137746924884, "enthalpy_of_reaction_abs_error": 9.021846284420462 }, "006790": { "activation_energy_pred": 95.66524214381934, "activation_energy_ref": 65.15432030032389, "activation_energy_abs_error": 30.510921843495453, "enthalpy_of_reaction_pred": -19.299696920264978, "enthalpy_of_reaction_ref": -17.601854711363558, "enthalpy_of_reaction_abs_error": 1.6978422089014202 }, "011727": { "activation_energy_pred": 66.29907553468365, "activation_energy_ref": 53.502409865439404, "activation_energy_abs_error": 12.796665669244248, "enthalpy_of_reaction_pred": 37.270709921838716, "enthalpy_of_reaction_ref": 6.841787942248629, "enthalpy_of_reaction_abs_error": 30.428921979590086 }, "005115": { "activation_energy_pred": 114.00783624130418, "activation_energy_ref": 85.10679529502522, "activation_energy_abs_error": 28.901040946278954, "enthalpy_of_reaction_pred": 91.66793035459705, "enthalpy_of_reaction_ref": 68.5032584843866, "enthalpy_of_reaction_abs_error": 23.16467187021044 }, "005929": { "activation_energy_pred": 112.10489062897977, "activation_energy_ref": 78.28855508414563, "activation_energy_abs_error": 33.816335544834146, "enthalpy_of_reaction_pred": 22.677706882968778, "enthalpy_of_reaction_ref": 22.660912399442168, "enthalpy_of_reaction_abs_error": 0.016794483526609838 }, "000467": { "activation_energy_pred": 78.27975086908555, "activation_energy_ref": 60.64955589213059, "activation_energy_abs_error": 17.630194976954954, "enthalpy_of_reaction_pred": 28.18386312216171, "enthalpy_of_reaction_ref": -0.7778715714812279, "enthalpy_of_reaction_abs_error": 28.96173469364294 }, "005327": { "activation_energy_pred": 121.4281981260574, "activation_energy_ref": 103.95359832316171, "activation_energy_abs_error": 17.474599802895682, "enthalpy_of_reaction_pred": 13.30935925306403, "enthalpy_of_reaction_ref": 14.398315047990764, "enthalpy_of_reaction_abs_error": 1.0889557949267328 }, "001787": { "activation_energy_pred": 89.93388524041802, "activation_energy_ref": 80.49212913252995, "activation_energy_abs_error": 9.441756107888068, "enthalpy_of_reaction_pred": 3.783371158220689, "enthalpy_of_reaction_ref": -3.468331646261504, "enthalpy_of_reaction_abs_error": 7.251702804482193 }, "000655": { "activation_energy_pred": 86.03791375012952, "activation_energy_ref": 66.17582084742025, "activation_energy_abs_error": 19.862092902709264, "enthalpy_of_reaction_pred": 96.29580400354462, "enthalpy_of_reaction_ref": 63.63475885032676, "enthalpy_of_reaction_abs_error": 32.661045153217856 }, "008438": { "activation_energy_pred": 102.03842094010906, "activation_energy_ref": 93.40685263896012, "activation_energy_abs_error": 8.631568301148945, "enthalpy_of_reaction_pred": 84.40520893479697, "enthalpy_of_reaction_ref": 61.99810470142984, "enthalpy_of_reaction_abs_error": 22.407104233367136 }, "002102": { "activation_energy_pred": 103.80624615395209, "activation_energy_ref": 104.1882807710499, "activation_energy_abs_error": 0.3820346170978155, "enthalpy_of_reaction_pred": 50.94039023760706, "enthalpy_of_reaction_ref": 51.880356794805266, "enthalpy_of_reaction_abs_error": 0.9399665571982041 }, "007470": { "activation_energy_pred": 63.84438829513965, "activation_energy_ref": 52.79003032590845, "activation_energy_abs_error": 11.054357969231205, "enthalpy_of_reaction_pred": 6.463259061973076, "enthalpy_of_reaction_ref": 8.281829512154218, "enthalpy_of_reaction_abs_error": 1.8185704501811415 }, "011515": { "activation_energy_pred": 97.39928725801292, "activation_energy_ref": 70.06450375568238, "activation_energy_abs_error": 27.334783502330538, "enthalpy_of_reaction_pred": 49.071224724903004, "enthalpy_of_reaction_ref": 50.57122781535145, "enthalpy_of_reaction_abs_error": 1.5000030904484447 }, "004691": { "activation_energy_pred": 83.56070644411375, "activation_energy_ref": 76.67645475262543, "activation_energy_abs_error": 6.884251691488316, "enthalpy_of_reaction_pred": 31.02139149082359, "enthalpy_of_reaction_ref": 23.91294165837462, "enthalpy_of_reaction_abs_error": 7.108449832448969 }, "005743": { "activation_energy_pred": 110.77620671031764, "activation_energy_ref": 84.32471834347234, "activation_energy_abs_error": 26.451488366845297, "enthalpy_of_reaction_pred": 84.36016880196985, "enthalpy_of_reaction_ref": 51.46986445924267, "enthalpy_of_reaction_abs_error": 32.89030434272718 }, "000231": { "activation_energy_pred": 125.98851157570607, "activation_energy_ref": 135.8105974086793, "activation_energy_abs_error": 9.822085832973244, "enthalpy_of_reaction_pred": 1.2498636862146668, "enthalpy_of_reaction_ref": 0.713880291179521, "enthalpy_of_reaction_abs_error": 0.5359833950351458 }, "002566": { "activation_energy_pred": 107.15047601700644, "activation_energy_ref": 96.89590401982423, "activation_energy_abs_error": 10.254571997182211, "enthalpy_of_reaction_pred": 105.90061233082088, "enthalpy_of_reaction_ref": 87.59403555557947, "enthalpy_of_reaction_abs_error": 18.30657677524141 }, "007828": { "activation_energy_pred": 122.2839606499183, "activation_energy_ref": 118.03283190613729, "activation_energy_abs_error": 4.25112874378101, "enthalpy_of_reaction_pred": 87.91833929601125, "enthalpy_of_reaction_ref": 67.85653143085074, "enthalpy_of_reaction_abs_error": 20.061807865160517 }, "011171": { "activation_energy_pred": 81.77036116388626, "activation_energy_ref": 73.17338957978063, "activation_energy_abs_error": 8.596971584105631, "enthalpy_of_reaction_pred": 61.14198032495915, "enthalpy_of_reaction_ref": 38.27074576297309, "enthalpy_of_reaction_abs_error": 22.871234561986057 }, "007014": { "activation_energy_pred": 80.68939797583153, "activation_energy_ref": 70.89692717109574, "activation_energy_abs_error": 9.792470804735785, "enthalpy_of_reaction_pred": 60.961819793621544, "enthalpy_of_reaction_ref": 37.31978995384998, "enthalpy_of_reaction_abs_error": 23.642029839771567 }, "008860": { "activation_energy_pred": 53.35003734432394, "activation_energy_ref": 70.20986619454925, "activation_energy_abs_error": 16.859828850225313, "enthalpy_of_reaction_pred": -5.765137003036216, "enthalpy_of_reaction_ref": -8.756193085457198, "enthalpy_of_reaction_abs_error": 2.9910560824209824 }, "002754": { "activation_energy_pred": 94.831999686372, "activation_energy_ref": 76.85987601618399, "activation_energy_abs_error": 17.97212367018801, "enthalpy_of_reaction_pred": 70.2063070582517, "enthalpy_of_reaction_ref": 37.27607651599101, "enthalpy_of_reaction_abs_error": 32.93023054226069 }, "003686": { "activation_energy_pred": 118.99603095289785, "activation_energy_ref": 85.71352295085671, "activation_energy_abs_error": 33.28250800204114, "enthalpy_of_reaction_pred": 75.96018402802292, "enthalpy_of_reaction_ref": 70.47553851042176, "enthalpy_of_reaction_abs_error": 5.484645517601166 }, "011343": { "activation_energy_pred": 97.21912672667531, "activation_energy_ref": 91.5456833896751, "activation_energy_abs_error": 5.673443337000208, "enthalpy_of_reaction_pred": 22.058405056479387, "enthalpy_of_reaction_ref": 23.351566871628165, "enthalpy_of_reaction_abs_error": 1.2931618151487783 }, "010291": { "activation_energy_pred": 95.91296287442674, "activation_energy_ref": 112.63211571594002, "activation_energy_abs_error": 16.719152841513278, "enthalpy_of_reaction_pred": 45.2653335002542, "enthalpy_of_reaction_ref": 77.37585018039681, "enthalpy_of_reaction_abs_error": 32.11051668014261 }, "007226": { "activation_energy_pred": 101.07005808412214, "activation_energy_ref": 84.38910727648181, "activation_energy_abs_error": 16.68095080764033, "enthalpy_of_reaction_pred": 4.976934678386897, "enthalpy_of_reaction_ref": 4.356885907502146, "enthalpy_of_reaction_abs_error": 0.6200487708847504 }, "005571": { "activation_energy_pred": 117.79120739953942, "activation_energy_ref": 106.50102188563324, "activation_energy_abs_error": 11.29018551390618, "enthalpy_of_reaction_pred": -3.1190291989187244, "enthalpy_of_reaction_ref": -3.440134948294144, "enthalpy_of_reaction_abs_error": 0.3211057493754197 }, "000003": { "activation_energy_pred": 104.54940834574518, "activation_energy_ref": 80.12427273840876, "activation_energy_abs_error": 24.425135607336415, "enthalpy_of_reaction_pred": 24.65947272774065, "enthalpy_of_reaction_ref": 23.6530124344863, "enthalpy_of_reaction_abs_error": 1.0064602932543494 }, "004665": { "activation_energy_pred": 90.9585482624534, "activation_energy_ref": 88.5348824384273, "activation_energy_abs_error": 2.423665824026102, "enthalpy_of_reaction_pred": 10.449310817959486, "enthalpy_of_reaction_ref": 17.64954147633398, "enthalpy_of_reaction_abs_error": 7.200230658374494 }, "001317": { "activation_energy_pred": 69.62078533138265, "activation_energy_ref": 65.48736359964823, "activation_energy_abs_error": 4.1334217317344155, "enthalpy_of_reaction_pred": 25.616575550520793, "enthalpy_of_reaction_ref": 26.420307966764085, "enthalpy_of_reaction_abs_error": 0.8037324162432924 }, "002592": { "activation_energy_pred": 95.92422290763352, "activation_energy_ref": 86.29189201132976, "activation_energy_abs_error": 9.632330896303756, "enthalpy_of_reaction_pred": 97.91724878564128, "enthalpy_of_reaction_ref": 59.547350977984024, "enthalpy_of_reaction_abs_error": 38.36989780765725 }, "003440": { "activation_energy_pred": 83.66204674300388, "activation_energy_ref": 72.44640030237497, "activation_energy_abs_error": 11.215646440628916, "enthalpy_of_reaction_pred": 35.88572583714267, "enthalpy_of_reaction_ref": 37.5499939295114, "enthalpy_of_reaction_abs_error": 1.6642680923687294 }, "011185": { "activation_energy_pred": 45.08517296888749, "activation_energy_ref": 44.35093897592742, "activation_energy_abs_error": 0.7342339929600712, "enthalpy_of_reaction_pred": 0.09008026565425098, "enthalpy_of_reaction_ref": -1.6729477267363109, "enthalpy_of_reaction_abs_error": 1.7630279923905618 }, "009946": { "activation_energy_pred": 108.83948099834379, "activation_energy_ref": 101.09993213907, "activation_energy_abs_error": 7.739548859273782, "enthalpy_of_reaction_pred": 24.862153325491818, "enthalpy_of_reaction_ref": 20.435617299663136, "enthalpy_of_reaction_abs_error": 4.426536025828682 }, "006132": { "activation_energy_pred": 97.51188759010984, "activation_energy_ref": 62.228393390920246, "activation_energy_abs_error": 35.28349419918959, "enthalpy_of_reaction_pred": 21.394063097133767, "enthalpy_of_reaction_ref": 20.261956318136072, "enthalpy_of_reaction_abs_error": 1.132106778997695 }, "008894": { "activation_energy_pred": 125.6619706126512, "activation_energy_ref": 104.13325553401955, "activation_energy_abs_error": 21.52871507863165, "enthalpy_of_reaction_pred": 39.207435633812565, "enthalpy_of_reaction_ref": 39.18600707745645, "enthalpy_of_reaction_abs_error": 0.021428556356113404 }, "010057": { "activation_energy_pred": 99.53869356773794, "activation_energy_ref": 80.38615019086865, "activation_energy_abs_error": 19.15254337686929, "enthalpy_of_reaction_pred": 18.016053134429967, "enthalpy_of_reaction_ref": 20.128130577795673, "enthalpy_of_reaction_abs_error": 2.112077443365706 }, "009348": { "activation_energy_pred": 106.09203289536526, "activation_energy_ref": 109.81569102552021, "activation_energy_abs_error": 3.723658130154945, "enthalpy_of_reaction_pred": 65.62347354216035, "enthalpy_of_reaction_ref": 63.47794725053245, "enthalpy_of_reaction_abs_error": 2.1455262916279025 }, "003672": { "activation_energy_pred": 145.49088909375132, "activation_energy_ref": 125.495586509438, "activation_energy_abs_error": 19.995302584313322, "enthalpy_of_reaction_pred": 45.46801409803447, "enthalpy_of_reaction_ref": 45.53681926327408, "enthalpy_of_reaction_abs_error": 0.06880516523960978 }, "006300": { "activation_energy_pred": 131.52844791454845, "activation_energy_ref": 132.60985148014151, "activation_energy_abs_error": 1.0814035655930638, "enthalpy_of_reaction_pred": 96.75746536510997, "enthalpy_of_reaction_ref": 88.76346624747384, "enthalpy_of_reaction_abs_error": 7.993999117636122 }, "010265": { "activation_energy_pred": 104.13278711700696, "activation_energy_ref": 82.85972348376526, "activation_energy_abs_error": 21.27306363324169, "enthalpy_of_reaction_pred": 81.13979930419009, "enthalpy_of_reaction_ref": 50.39627510562423, "enthalpy_of_reaction_abs_error": 30.743524198565865 }, "004457": { "activation_energy_pred": 97.09526636137161, "activation_energy_ref": 79.96689744689502, "activation_energy_abs_error": 17.128368914476596, "enthalpy_of_reaction_pred": 72.76233459668583, "enthalpy_of_reaction_ref": 73.46434023536858, "enthalpy_of_reaction_abs_error": 0.7020056386827491 }, "001919": { "activation_energy_pred": 104.84216920916515, "activation_energy_ref": 88.54874606747762, "activation_energy_abs_error": 16.293423141687526, "enthalpy_of_reaction_pred": 9.852529057883658, "enthalpy_of_reaction_ref": 9.00031515795854, "enthalpy_of_reaction_abs_error": 0.8522138999251183 }, "005585": { "activation_energy_pred": 139.55685159255518, "activation_energy_ref": 140.13519826863194, "activation_energy_abs_error": 0.5783466760767624, "enthalpy_of_reaction_pred": 13.635900216118898, "enthalpy_of_reaction_ref": 16.212966582446825, "enthalpy_of_reaction_abs_error": 2.5770663663279265 }, "001125": { "activation_energy_pred": 77.53658867732156, "activation_energy_ref": 95.19099265593104, "activation_energy_abs_error": 17.65440397860948, "enthalpy_of_reaction_pred": 59.31785494511132, "enthalpy_of_reaction_ref": 60.46539887372637, "enthalpy_of_reaction_abs_error": 1.1475439286150504 }, "003216": { "activation_energy_pred": 120.35849497118033, "activation_energy_ref": 128.97982439075713, "activation_energy_abs_error": 8.621329419576796, "enthalpy_of_reaction_pred": 99.84271446435014, "enthalpy_of_reaction_ref": 87.74915564083494, "enthalpy_of_reaction_abs_error": 12.093558823515195 }, "010601": { "activation_energy_pred": 108.54672013493837, "activation_energy_ref": 95.8664379932161, "activation_energy_abs_error": 12.680282141722273, "enthalpy_of_reaction_pred": 46.45889702040586, "enthalpy_of_reaction_ref": 47.007599760079756, "enthalpy_of_reaction_abs_error": 0.5487027396738995 }, "006764": { "activation_energy_pred": 73.52801685489248, "activation_energy_ref": 46.56199645102606, "activation_energy_abs_error": 26.966020403866423, "enthalpy_of_reaction_pred": -16.48468861798756, "enthalpy_of_reaction_ref": -17.227241169981426, "enthalpy_of_reaction_abs_error": 0.7425525519938674 }, "004033": { "activation_energy_pred": 100.92367765243398, "activation_energy_ref": 81.68923951731995, "activation_energy_abs_error": 19.234438135114033, "enthalpy_of_reaction_pred": 87.96337942883838, "enthalpy_of_reaction_ref": 79.21773330325959, "enthalpy_of_reaction_abs_error": 8.745646125578787 }, "001541": { "activation_energy_pred": 124.02926579733321, "activation_energy_ref": 93.93186118229642, "activation_energy_abs_error": 30.097404615036794, "enthalpy_of_reaction_pred": 19.344737053092103, "enthalpy_of_reaction_ref": 17.921628068288555, "enthalpy_of_reaction_abs_error": 1.423108984803548 }, "000493": { "activation_energy_pred": 134.09573548618937, "activation_energy_ref": 132.3682656752644, "activation_energy_abs_error": 1.7274698109249584, "enthalpy_of_reaction_pred": 75.62238303176127, "enthalpy_of_reaction_ref": 53.383756801631534, "enthalpy_of_reaction_abs_error": 22.23862623012974 }, "004201": { "activation_energy_pred": 60.218657601828454, "activation_energy_ref": 57.020600275165634, "activation_energy_abs_error": 3.19805732666282, "enthalpy_of_reaction_pred": -13.151718788139988, "enthalpy_of_reaction_ref": -12.463778899604222, "enthalpy_of_reaction_abs_error": 0.6879398885357659 }, "001773": { "activation_energy_pred": 61.43474118839367, "activation_energy_ref": 91.35571952429018, "activation_energy_abs_error": 29.920978335896507, "enthalpy_of_reaction_pred": 10.291670353035443, "enthalpy_of_reaction_ref": 15.223368992301403, "enthalpy_of_reaction_abs_error": 4.93169863926596 }, "003024": { "activation_energy_pred": 106.36227369238622, "activation_energy_ref": 98.23362860488123, "activation_energy_abs_error": 8.128645087504992, "enthalpy_of_reaction_pred": 29.917908236384392, "enthalpy_of_reaction_ref": 31.12355662646587, "enthalpy_of_reaction_abs_error": 1.2056483900814783 }, "007484": { "activation_energy_pred": 103.84002625357243, "activation_energy_ref": 79.80207700672327, "activation_energy_abs_error": 24.037949246849166, "enthalpy_of_reaction_pred": 81.13979930419009, "enthalpy_of_reaction_ref": 73.74667186033912, "enthalpy_of_reaction_abs_error": 7.393127443850972 }, "003818": { "activation_energy_pred": 99.7413741654891, "activation_energy_ref": 83.64198523687082, "activation_energy_abs_error": 16.099388928618282, "enthalpy_of_reaction_pred": 51.27819123386871, "enthalpy_of_reaction_ref": 34.75605240071309, "enthalpy_of_reaction_abs_error": 16.522138833155623 }, "010433": { "activation_energy_pred": 71.25349014665699, "activation_energy_ref": 70.85504066420253, "activation_energy_abs_error": 0.39844948245445266, "enthalpy_of_reaction_pred": 2.657367837324273, "enthalpy_of_reaction_ref": 3.27662983071059, "enthalpy_of_reaction_abs_error": 0.619261993386317 }, "006556": { "activation_energy_pred": 75.08190143774846, "activation_energy_ref": 81.29735490781604, "activation_energy_abs_error": 6.215453470067587, "enthalpy_of_reaction_pred": 64.27226955708466, "enthalpy_of_reaction_ref": 36.772112443402875, "enthalpy_of_reaction_abs_error": 27.50015711368178 }, "000800": { "activation_energy_pred": 137.10216435301118, "activation_energy_ref": 129.24807470373344, "activation_energy_abs_error": 7.854089649277739, "enthalpy_of_reaction_pred": 117.71238716709195, "enthalpy_of_reaction_ref": 73.11397340812255, "enthalpy_of_reaction_abs_error": 44.5984137589694 }, "009383": { "activation_energy_pred": 96.16068360500503, "activation_energy_ref": 102.32257720115012, "activation_energy_abs_error": 6.161893596145092, "enthalpy_of_reaction_pred": 24.006390801630914, "enthalpy_of_reaction_ref": 23.520112960832193, "enthalpy_of_reaction_abs_error": 0.4862778407987207 }, "008251": { "activation_energy_pred": 75.89262382878223, "activation_energy_ref": 59.483343884465285, "activation_energy_abs_error": 16.40927994431695, "enthalpy_of_reaction_pred": 68.34840157875442, "enthalpy_of_reaction_ref": 50.728632850863505, "enthalpy_of_reaction_abs_error": 17.619768727890914 }, "007219": { "activation_energy_pred": 101.40785908041289, "activation_energy_ref": 96.44471719439025, "activation_energy_abs_error": 4.96314188602264, "enthalpy_of_reaction_pred": -0.3603210627043154, "enthalpy_of_reaction_ref": 1.1211245750600938, "enthalpy_of_reaction_abs_error": 1.4814456377644092 }, "002559": { "activation_energy_pred": 84.81057013032841, "activation_energy_ref": 74.1084599243768, "activation_energy_abs_error": 10.702110205951612, "enthalpy_of_reaction_pred": 67.3800387227675, "enthalpy_of_reaction_ref": 53.270019019400934, "enthalpy_of_reaction_abs_error": 14.11001970336656 }, "007817": { "activation_energy_pred": 121.13543726262287, "activation_energy_ref": 113.49417671642732, "activation_energy_abs_error": 7.641260546195554, "enthalpy_of_reaction_pred": 18.9168557911471, "enthalpy_of_reaction_ref": 20.9178227330558, "enthalpy_of_reaction_abs_error": 2.0009669419087004 }, "008063": { "activation_energy_pred": 82.6036036213336, "activation_energy_ref": 73.70324613558478, "activation_energy_abs_error": 8.900357485748827, "enthalpy_of_reaction_pred": 38.19403264496941, "enthalpy_of_reaction_ref": 39.86100744784926, "enthalpy_of_reaction_abs_error": 1.6669748028798494 }, "008407": { "activation_energy_pred": 91.85935091917054, "activation_energy_ref": 82.34014710152405, "activation_energy_abs_error": 9.519203817646485, "enthalpy_of_reaction_pred": 82.22076249227393, "enthalpy_of_reaction_ref": 67.31091384560568, "enthalpy_of_reaction_abs_error": 14.909848646668252 }, "002901": { "activation_energy_pred": 80.50923744449392, "activation_energy_ref": 61.710143312608125, "activation_energy_abs_error": 18.799094131885795, "enthalpy_of_reaction_pred": 35.424064475577325, "enthalpy_of_reaction_ref": 38.25810119649395, "enthalpy_of_reaction_abs_error": 2.834036720916629 }, "005318": { "activation_energy_pred": 103.63734565582126, "activation_energy_ref": 89.23410505009815, "activation_energy_abs_error": 14.403240605723113, "enthalpy_of_reaction_pred": 87.04005670573679, "enthalpy_of_reaction_ref": 66.26237981492886, "enthalpy_of_reaction_abs_error": 20.777676890807925 }, "005916": { "activation_energy_pred": 87.73817876467365, "activation_energy_ref": 75.53062230668729, "activation_energy_abs_error": 12.207556457986357, "enthalpy_of_reaction_pred": 36.32486713229446, "enthalpy_of_reaction_ref": 38.11514186786371, "enthalpy_of_reaction_abs_error": 1.7902747355692554 }, "000458": { "activation_energy_pred": 67.04223772650585, "activation_energy_ref": 60.2662384181167, "activation_energy_abs_error": 6.775999308389146, "enthalpy_of_reaction_pred": -15.246084965008777, "enthalpy_of_reaction_ref": -11.984894058026839, "enthalpy_of_reaction_abs_error": 3.2611909069819376 }, "008635": { "activation_energy_pred": 172.43614856290515, "activation_energy_ref": 127.69825757175568, "activation_energy_abs_error": 44.73789099114947, "enthalpy_of_reaction_pred": 130.59386515818187, "enthalpy_of_reaction_ref": 95.09584251928027, "enthalpy_of_reaction_abs_error": 35.4980226389016 }, "011718": { "activation_energy_pred": 112.91561302004266, "activation_energy_ref": 81.10367662576027, "activation_energy_abs_error": 31.811936394282384, "enthalpy_of_reaction_pred": 28.780644882266643, "enthalpy_of_reaction_ref": 30.612340176128782, "enthalpy_of_reaction_abs_error": 1.8316952938621398 }, "009521": { "activation_energy_pred": 86.58965537734912, "activation_energy_ref": 79.0236074186978, "activation_energy_abs_error": 7.566047958651325, "enthalpy_of_reaction_pred": 55.73716438465635, "enthalpy_of_reaction_ref": 42.75403911952162, "enthalpy_of_reaction_abs_error": 12.983125265134731 }, "003827": { "activation_energy_pred": 99.79767433152301, "activation_energy_ref": 77.60251707356656, "activation_energy_abs_error": 22.195157257956453, "enthalpy_of_reaction_pred": 43.83530928270193, "enthalpy_of_reaction_ref": 20.677745335444342, "enthalpy_of_reaction_abs_error": 23.157563947257586 }, "006569": { "activation_energy_pred": 103.28828462632373, "activation_energy_ref": 124.02731793298153, "activation_energy_abs_error": 20.739033306657802, "enthalpy_of_reaction_pred": 38.058912246488035, "enthalpy_of_reaction_ref": 40.59858801797964, "enthalpy_of_reaction_abs_error": 2.539675771491602 }, "004830": { "activation_energy_pred": 103.15316422781325, "activation_energy_ref": 80.73011108787614, "activation_energy_abs_error": 22.42305313993711, "enthalpy_of_reaction_pred": 1.2498636862146668, "enthalpy_of_reaction_ref": 2.974853256600909, "enthalpy_of_reaction_abs_error": 1.7249895703862421 }, "003229": { "activation_energy_pred": 122.52042134731892, "activation_energy_ref": 105.64917862150469, "activation_energy_abs_error": 16.871242725814227, "enthalpy_of_reaction_pred": 24.13025116692006, "enthalpy_of_reaction_ref": 26.569115934500587, "enthalpy_of_reaction_abs_error": 2.438864767580526 }, "009713": { "activation_energy_pred": 134.78259751194855, "activation_energy_ref": 132.7032531243167, "activation_energy_abs_error": 2.0793443876318634, "enthalpy_of_reaction_pred": 21.1913824993826, "enthalpy_of_reaction_ref": 24.81355614925269, "enthalpy_of_reaction_abs_error": 3.622173649870092 }, "007689": { "activation_energy_pred": 101.407859080442, "activation_energy_ref": 96.61867197579704, "activation_energy_abs_error": 4.789187104644952, "enthalpy_of_reaction_pred": 107.35315661478671, "enthalpy_of_reaction_ref": 79.34769389912253, "enthalpy_of_reaction_abs_error": 28.00546271566418 }, "004468": { "activation_energy_pred": 98.32260998114361, "activation_energy_ref": 68.44894264676259, "activation_energy_abs_error": 29.873667334381025, "enthalpy_of_reaction_pred": 75.50978269966436, "enthalpy_of_reaction_ref": 55.11120033561019, "enthalpy_of_reaction_abs_error": 20.398582364054164 }, "001926": { "activation_energy_pred": 146.59437234821962, "activation_energy_ref": 127.13522088891477, "activation_energy_abs_error": 19.45915145930485, "enthalpy_of_reaction_pred": 106.4410939248628, "enthalpy_of_reaction_ref": 98.14240184566006, "enthalpy_of_reaction_abs_error": 8.298692079202738 }, "009377": { "activation_energy_pred": 81.90548156239674, "activation_energy_ref": 66.61882068257546, "activation_energy_abs_error": 15.286660879821284, "enthalpy_of_reaction_pred": 58.37201215553796, "enthalpy_of_reaction_ref": 47.6550010725914, "enthalpy_of_reaction_abs_error": 10.717011082946556 }, "011388": { "activation_energy_pred": 97.19660666026175, "activation_energy_ref": 60.012620621564565, "activation_energy_abs_error": 37.183986038697185, "enthalpy_of_reaction_pred": -7.341541652276646, "enthalpy_of_reaction_ref": -11.730984971567523, "enthalpy_of_reaction_abs_error": 4.389443319290876 }, "009145": { "activation_energy_pred": 104.33546771475812, "activation_energy_ref": 89.38569043742609, "activation_energy_abs_error": 14.949777277332032, "enthalpy_of_reaction_pred": 2.6798879037378356, "enthalpy_of_reaction_ref": 3.560740445042029, "enthalpy_of_reaction_abs_error": 0.8808525413041934 }, "006931": { "activation_energy_pred": 78.39235120121157, "activation_energy_ref": 71.75450612255372, "activation_energy_abs_error": 6.637845078657847, "enthalpy_of_reaction_pred": 54.9714821264497, "enthalpy_of_reaction_ref": 40.60467341635376, "enthalpy_of_reaction_abs_error": 14.366808710095938 }, "010854": { "activation_energy_pred": 89.83254494154244, "activation_energy_ref": 94.59457460383419, "activation_energy_abs_error": 4.762029662291752, "enthalpy_of_reaction_pred": 106.38479375879979, "enthalpy_of_reaction_ref": 78.67374950167141, "enthalpy_of_reaction_abs_error": 27.71104425712838 }, "008097": { "activation_energy_pred": 73.03257539367769, "activation_energy_ref": 63.95183247333625, "activation_energy_abs_error": 9.080742920341436, "enthalpy_of_reaction_pred": 30.604770262085367, "enthalpy_of_reaction_ref": 34.07587758739828, "enthalpy_of_reaction_abs_error": 3.4711073253129143 }, "009979": { "activation_energy_pred": 100.64217682220624, "activation_energy_ref": 77.5982805689564, "activation_energy_abs_error": 23.04389625324984, "enthalpy_of_reaction_pred": 55.89480484955129, "enthalpy_of_reaction_ref": 32.30615008203313, "enthalpy_of_reaction_abs_error": 23.588654767518165 }, "010068": { "activation_energy_pred": 69.5870052317332, "activation_energy_ref": 61.21888247865718, "activation_energy_abs_error": 8.368122753076022, "enthalpy_of_reaction_pred": 7.206421253766166, "enthalpy_of_reaction_ref": 6.050578720198246, "enthalpy_of_reaction_abs_error": 1.1558425335679203 }, "005788": { "activation_energy_pred": 104.74082891028957, "activation_energy_ref": 74.42703505203826, "activation_energy_abs_error": 30.3137938582513, "enthalpy_of_reaction_pred": 66.2089952690294, "enthalpy_of_reaction_ref": 36.45744845664012, "enthalpy_of_reaction_abs_error": 29.75154681238928 }, "001328": { "activation_energy_pred": 144.91662740008906, "activation_energy_ref": 95.60362643015105, "activation_energy_abs_error": 49.313000969938, "enthalpy_of_reaction_pred": 65.96127453845111, "enthalpy_of_reaction_ref": 30.483164531789953, "enthalpy_of_reaction_abs_error": 35.478110006661154 }, "001945": { "activation_energy_pred": 103.84002625357243, "activation_energy_ref": 93.81959290162195, "activation_energy_abs_error": 10.020433351950487, "enthalpy_of_reaction_pred": 90.72208756505279, "enthalpy_of_reaction_ref": 83.00788436376024, "enthalpy_of_reaction_abs_error": 7.714203201292548 }, "000897": { "activation_energy_pred": 101.55423951213015, "activation_energy_ref": 74.84439905526233, "activation_energy_abs_error": 26.709840456867823, "enthalpy_of_reaction_pred": 50.557549108489184, "enthalpy_of_reaction_ref": 42.84685981555958, "enthalpy_of_reaction_abs_error": 7.710689292929601 }, "001179": { "activation_energy_pred": 111.00140737448237, "activation_energy_ref": 96.17592797629186, "activation_energy_abs_error": 14.82547939819051, "enthalpy_of_reaction_pred": 97.62448792217765, "enthalpy_of_reaction_ref": 80.90860866123694, "enthalpy_of_reaction_abs_error": 16.71587926094071 }, "009314": { "activation_energy_pred": 121.29307772754692, "activation_energy_ref": 82.94241561245872, "activation_energy_abs_error": 38.3506621150882, "enthalpy_of_reaction_pred": 78.64007193178986, "enthalpy_of_reaction_ref": 67.46685276803328, "enthalpy_of_reaction_abs_error": 11.173219163756585 }, "010239": { "activation_energy_pred": 117.8024674327462, "activation_energy_ref": 132.4724644354137, "activation_energy_abs_error": 14.669997002667515, "enthalpy_of_reaction_pred": 23.938830602390226, "enthalpy_of_reaction_ref": 24.59941334076575, "enthalpy_of_reaction_abs_error": 0.6605827383755241 }, "007880": { "activation_energy_pred": 119.98691387529834, "activation_energy_ref": 100.37577543937368, "activation_energy_abs_error": 19.61113843592466, "enthalpy_of_reaction_pred": 63.99076872685691, "enthalpy_of_reaction_ref": 37.47222247894388, "enthalpy_of_reaction_abs_error": 26.518546247913036 }, "010837": { "activation_energy_pred": 108.47915993569768, "activation_energy_ref": 96.34920059223077, "activation_energy_abs_error": 12.129959343466908, "enthalpy_of_reaction_pred": 63.731787963042734, "enthalpy_of_reaction_ref": 32.90600958419964, "enthalpy_of_reaction_abs_error": 30.825778378843097 }, "009126": { "activation_energy_pred": 134.52361674813437, "activation_energy_ref": 150.4147331720451, "activation_energy_abs_error": 15.891116423910717, "enthalpy_of_reaction_pred": 4.627873648918467, "enthalpy_of_reaction_ref": 3.3162158251798246, "enthalpy_of_reaction_abs_error": 1.311657823738642 }, "006952": { "activation_energy_pred": 72.19933293623035, "activation_energy_ref": 50.356292462471174, "activation_energy_abs_error": 21.843040473759174, "enthalpy_of_reaction_pred": 14.79568363665021, "enthalpy_of_reaction_ref": 15.963802847982151, "enthalpy_of_reaction_abs_error": 1.1681192113319412 }, "004639": { "activation_energy_pred": 121.45071819247096, "activation_energy_ref": 112.08313430356793, "activation_energy_abs_error": 9.367583888903027, "enthalpy_of_reaction_pred": 88.78536185310804, "enthalpy_of_reaction_ref": 62.266204286628636, "enthalpy_of_reaction_abs_error": 26.519157566479407 }, "000299": { "activation_energy_pred": 122.41908104845788, "activation_energy_ref": 106.9512971280783, "activation_energy_abs_error": 15.467783920379588, "enthalpy_of_reaction_pred": 63.82186822872609, "enthalpy_of_reaction_ref": 60.743339313106844, "enthalpy_of_reaction_abs_error": 3.078528915619245 }, "009542": { "activation_energy_pred": 93.41323550202651, "activation_energy_ref": 79.38490219754749, "activation_energy_abs_error": 14.02833330447902, "enthalpy_of_reaction_pred": 14.435362573974999, "enthalpy_of_reaction_ref": 16.119967736507533, "enthalpy_of_reaction_abs_error": 1.6846051625325345 }, "008490": { "activation_energy_pred": 86.70225570944604, "activation_energy_ref": 79.0867285944405, "activation_energy_abs_error": 7.615527115005534, "enthalpy_of_reaction_pred": 41.00904094724683, "enthalpy_of_reaction_ref": 40.687623012199765, "enthalpy_of_reaction_abs_error": 0.32141793504706584 }, "003078": { "activation_energy_pred": 87.51297810047981, "activation_energy_ref": 63.01501131459372, "activation_energy_abs_error": 24.497966785886092, "enthalpy_of_reaction_pred": 38.44175337557681, "enthalpy_of_reaction_ref": 36.46770792239113, "enthalpy_of_reaction_abs_error": 1.9740454531856813 }, "002996": { "activation_energy_pred": 104.39176788082113, "activation_energy_ref": 95.2976107787108, "activation_energy_abs_error": 9.09415710211033, "enthalpy_of_reaction_pred": 106.85771515360102, "enthalpy_of_reaction_ref": 87.59301315440098, "enthalpy_of_reaction_abs_error": 19.264701999200042 }, "003844": { "activation_energy_pred": 83.39180594598292, "activation_energy_ref": 67.32820624907617, "activation_energy_abs_error": 16.06359969690675, "enthalpy_of_reaction_pred": -6.733499858994037, "enthalpy_of_reaction_ref": -4.3193683724384755, "enthalpy_of_reaction_abs_error": 2.4141314865555614 }, "004853": { "activation_energy_pred": 90.32798640275723, "activation_energy_ref": 76.8647686446493, "activation_energy_abs_error": 13.46321775810793, "enthalpy_of_reaction_pred": 29.63640740615665, "enthalpy_of_reaction_ref": 29.042402706632856, "enthalpy_of_reaction_abs_error": 0.5940046995237935 }, "005981": { "activation_energy_pred": 103.20946439384716, "activation_energy_ref": 87.91315084334929, "activation_energy_abs_error": 15.296313550497871, "enthalpy_of_reaction_pred": 24.704512860567775, "enthalpy_of_reaction_ref": 24.62560658925213, "enthalpy_of_reaction_abs_error": 0.07890627131564543 }, "009770": { "activation_energy_pred": 69.96984636085108, "activation_energy_ref": 65.14299758258858, "activation_energy_abs_error": 4.826848778262502, "enthalpy_of_reaction_pred": 31.145251856156392, "enthalpy_of_reaction_ref": 15.499687445320887, "enthalpy_of_reaction_abs_error": 15.645564410835505 }, "002398": { "activation_energy_pred": 98.52529057889478, "activation_energy_ref": 83.15944697250961, "activation_energy_abs_error": 15.36584360638517, "enthalpy_of_reaction_pred": -2.3420869074761868, "enthalpy_of_reaction_ref": -2.8413733366760425, "enthalpy_of_reaction_abs_error": 0.4992864291998558 }, "006738": { "activation_energy_pred": 102.87166339758551, "activation_energy_ref": 88.91064344358165, "activation_energy_abs_error": 13.96101995400386, "enthalpy_of_reaction_pred": 9.39086769631831, "enthalpy_of_reaction_ref": 13.098826935543912, "enthalpy_of_reaction_abs_error": 3.7079592392256018 }, "008464": { "activation_energy_pred": 93.45827563485363, "activation_energy_ref": 62.35377781133866, "activation_energy_abs_error": 31.104497823514976, "enthalpy_of_reaction_pred": 80.1489163817896, "enthalpy_of_reaction_ref": 47.394522275892086, "enthalpy_of_reaction_abs_error": 32.75439410589752 }, "002962": { "activation_energy_pred": 82.58108355492004, "activation_energy_ref": 83.83523103941116, "activation_energy_abs_error": 1.2541474844911136, "enthalpy_of_reaction_pred": 75.32962216832675, "enthalpy_of_reaction_ref": 67.93484580260701, "enthalpy_of_reaction_abs_error": 7.394776365719736 }, "011549": { "activation_energy_pred": 101.18265841624816, "activation_energy_ref": 68.90029670353397, "activation_energy_abs_error": 32.28236171271419, "enthalpy_of_reaction_pred": -11.935635201545665, "enthalpy_of_reaction_ref": -11.941351490939269, "enthalpy_of_reaction_abs_error": 0.005716289393603802 }, "000609": { "activation_energy_pred": 79.14677342618234, "activation_energy_ref": 76.16433826548746, "activation_energy_abs_error": 2.9824351606948767, "enthalpy_of_reaction_pred": 76.11782449294697, "enthalpy_of_reaction_ref": 42.27136066954699, "enthalpy_of_reaction_abs_error": 33.84646382339997 }, "005149": { "activation_energy_pred": 128.47697891489952, "activation_energy_ref": 90.97837079473538, "activation_energy_abs_error": 37.498608120164135, "enthalpy_of_reaction_pred": 101.54297947892337, "enthalpy_of_reaction_ref": 68.37764376797713, "enthalpy_of_reaction_abs_error": 33.16533571094624 }, "005975": { "activation_energy_pred": 81.66902086499613, "activation_energy_ref": 85.0900035186205, "activation_energy_abs_error": 3.420982653624378, "enthalpy_of_reaction_pred": 8.24234430899378, "enthalpy_of_reaction_ref": 7.780384199722903, "enthalpy_of_reaction_abs_error": 0.4619601092708763 }, "009784": { "activation_energy_pred": 90.1027857385634, "activation_energy_ref": 112.00387659686385, "activation_energy_abs_error": 21.90109085830045, "enthalpy_of_reaction_pred": 17.520611673244275, "enthalpy_of_reaction_ref": 20.00881800154457, "enthalpy_of_reaction_abs_error": 2.4882063283002935 }, "008656": { "activation_energy_pred": 153.02385131057235, "activation_energy_ref": 114.37212820147397, "activation_energy_abs_error": 38.651723109098384, "enthalpy_of_reaction_pred": 63.14626623617369, "enthalpy_of_reaction_ref": 45.5479216624808, "enthalpy_of_reaction_abs_error": 17.598344573692884 }, "000863": { "activation_energy_pred": 109.54886309054564, "activation_energy_ref": 75.67561702497187, "activation_energy_abs_error": 33.87324606557377, "enthalpy_of_reaction_pred": 30.94257125837612, "enthalpy_of_reaction_ref": 27.71018119112705, "enthalpy_of_reaction_abs_error": 3.232390067249071 }, "008232": { "activation_energy_pred": 73.61809712057584, "activation_energy_ref": 66.4121097822208, "activation_energy_abs_error": 7.205987338355044, "enthalpy_of_reaction_pred": 26.325957642693538, "enthalpy_of_reaction_ref": 28.365938544884557, "enthalpy_of_reaction_abs_error": 2.0399809021910187 }, "002708": { "activation_energy_pred": 40.61493978492217, "activation_energy_ref": 48.191855488257715, "activation_energy_abs_error": 7.576915703335544, "enthalpy_of_reaction_pred": -37.00046912484686, "enthalpy_of_reaction_ref": -41.58010792994173, "enthalpy_of_reaction_abs_error": 4.5796388050948735 }, "007874": { "activation_energy_pred": 104.40302791402792, "activation_energy_ref": 60.870411984971724, "activation_energy_abs_error": 43.53261592905619, "enthalpy_of_reaction_pred": 19.693798082589637, "enthalpy_of_reaction_ref": 19.72577026273939, "enthalpy_of_reaction_abs_error": 0.031972180149750784 }, "008000": { "activation_energy_pred": 78.47117143365904, "activation_energy_ref": 64.12831731018377, "activation_energy_abs_error": 14.342854123475263, "enthalpy_of_reaction_pred": -12.735097559401765, "enthalpy_of_reaction_ref": -9.179815554205561, "enthalpy_of_reaction_abs_error": 3.5552820051962044 }, "011911": { "activation_energy_pred": 86.44327494563186, "activation_energy_ref": 69.46148637498845, "activation_energy_abs_error": 16.981788570643403, "enthalpy_of_reaction_pred": 81.42130013438873, "enthalpy_of_reaction_ref": 62.5371766728058, "enthalpy_of_reaction_abs_error": 18.88412346158293 }, "007048": { "activation_energy_pred": 77.42398834522464, "activation_energy_ref": 63.758224095829064, "activation_energy_abs_error": 13.665764249395579, "enthalpy_of_reaction_pred": 4.819294213462854, "enthalpy_of_reaction_ref": 2.942541477154009, "enthalpy_of_reaction_abs_error": 1.8767527363088448 }, "003275": { "activation_energy_pred": 143.9595245772798, "activation_energy_ref": 133.3365689831262, "activation_energy_abs_error": 10.62295559415361, "enthalpy_of_reaction_pred": 98.6378909109917, "enthalpy_of_reaction_ref": 100.99802510617883, "enthalpy_of_reaction_abs_error": 2.360134195187129 }, "006707": { "activation_energy_pred": 117.39710623721476, "activation_energy_ref": 80.02973047023988, "activation_energy_abs_error": 37.367375766974874, "enthalpy_of_reaction_pred": 33.41977856436279, "enthalpy_of_reaction_ref": 35.435449102311395, "enthalpy_of_reaction_abs_error": 2.0156705379486084 }, "010662": { "activation_energy_pred": 119.24375168350525, "activation_energy_ref": 113.72104108677013, "activation_energy_abs_error": 5.5227105967351235, "enthalpy_of_reaction_pred": 32.74417657183949, "enthalpy_of_reaction_ref": 28.547823853587033, "enthalpy_of_reaction_abs_error": 4.196352718252456 }, "004050": { "activation_energy_pred": 112.84805282077286, "activation_energy_ref": 93.729481854185, "activation_energy_abs_error": 19.118570966587868, "enthalpy_of_reaction_pred": 76.24168485825066, "enthalpy_of_reaction_ref": 63.36235047149239, "enthalpy_of_reaction_abs_error": 12.879334386758273 }, "005182": { "activation_energy_pred": 58.92375378278666, "activation_energy_ref": 50.773875403770944, "activation_energy_abs_error": 8.149878379015718, "enthalpy_of_reaction_pred": 0.5967817600758281, "enthalpy_of_reaction_ref": 0.7062082978955004, "enthalpy_of_reaction_abs_error": 0.10942653781967238 }, "001522": { "activation_energy_pred": 79.76607525267173, "activation_energy_ref": 67.32274534809403, "activation_energy_abs_error": 12.443329904577695, "enthalpy_of_reaction_pred": 95.06846038374351, "enthalpy_of_reaction_ref": 61.91443020669976, "enthalpy_of_reaction_abs_error": 33.15403017704375 }, "004262": { "activation_energy_pred": 72.58217406531912, "activation_energy_ref": 41.87877067667432, "activation_energy_abs_error": 30.7034033886448, "enthalpy_of_reaction_pred": 22.204785488167545, "enthalpy_of_reaction_ref": 24.581002464459743, "enthalpy_of_reaction_abs_error": 2.3762169762921985 }, "001710": { "activation_energy_pred": 62.02026291529182, "activation_energy_ref": 55.518108588206815, "activation_energy_abs_error": 6.502154327085009, "enthalpy_of_reaction_pred": 54.622421096952166, "enthalpy_of_reaction_ref": 50.17710757793975, "enthalpy_of_reaction_abs_error": 4.445313519012416 }, "002195": { "activation_energy_pred": 132.14774974103784, "activation_energy_ref": 112.18179416327621, "activation_energy_abs_error": 19.965955577761633, "enthalpy_of_reaction_pred": 29.8503480371146, "enthalpy_of_reaction_ref": -2.5689517174614593, "enthalpy_of_reaction_abs_error": 32.41929975457606 }, "003047": { "activation_energy_pred": 107.35315661475761, "activation_energy_ref": 85.06334516016068, "activation_energy_abs_error": 22.28981145459693, "enthalpy_of_reaction_pred": 17.9935330679873, "enthalpy_of_reaction_ref": 17.236794248397928, "enthalpy_of_reaction_abs_error": 0.7567388195893727 }, "011582": { "activation_energy_pred": 111.63196923420765, "activation_energy_ref": 104.2898749904125, "activation_energy_abs_error": 7.342094243795145, "enthalpy_of_reaction_pred": 83.5944865437632, "enthalpy_of_reaction_ref": 73.85769076971337, "enthalpy_of_reaction_abs_error": 9.736795774049824 }, "006535": { "activation_energy_pred": 75.6674231645884, "activation_energy_ref": 73.79230917946552, "activation_energy_abs_error": 1.87511398512288, "enthalpy_of_reaction_pred": 28.082522823271574, "enthalpy_of_reaction_ref": 22.466062745515956, "enthalpy_of_reaction_abs_error": 5.616460077755619 }, "010450": { "activation_energy_pred": 132.26035007313476, "activation_energy_ref": 106.46400962112239, "activation_energy_abs_error": 25.796340452012373, "enthalpy_of_reaction_pred": 103.16442426102003, "enthalpy_of_reaction_ref": 71.87713144664303, "enthalpy_of_reaction_abs_error": 31.287292814376997 }, "004606": { "activation_energy_pred": 62.673344841372455, "activation_energy_ref": 48.163573198078666, "activation_energy_abs_error": 14.509771643293789, "enthalpy_of_reaction_pred": -3.9410116231592838, "enthalpy_of_reaction_ref": -4.462731879903004, "enthalpy_of_reaction_abs_error": 0.5217202567437198 }, "001374": { "activation_energy_pred": 111.18156790584908, "activation_energy_ref": 91.06978028465528, "activation_energy_abs_error": 20.1117876211938, "enthalpy_of_reaction_pred": 9.706148626166396, "enthalpy_of_reaction_ref": 11.844426883151755, "enthalpy_of_reaction_abs_error": 2.138278256985359 }, "003423": { "activation_energy_pred": 60.849219461524626, "activation_energy_ref": 44.1455816134694, "activation_energy_abs_error": 16.703637848055223, "enthalpy_of_reaction_pred": 21.191382499353494, "enthalpy_of_reaction_ref": 21.49236342110089, "enthalpy_of_reaction_abs_error": 0.30098092174739577 }, "010808": { "activation_energy_pred": 91.61163018856314, "activation_energy_ref": 83.84013069595676, "activation_energy_abs_error": 7.771499492606381, "enthalpy_of_reaction_pred": 62.110343180946074, "enthalpy_of_reaction_ref": 53.842094599298434, "enthalpy_of_reaction_abs_error": 8.26824858164764 }, "009119": { "activation_energy_pred": 75.05938137130579, "activation_energy_ref": 69.18575577289448, "activation_energy_abs_error": 5.873625598411309, "enthalpy_of_reaction_pred": 16.372088285919745, "enthalpy_of_reaction_ref": 17.458042220852803, "enthalpy_of_reaction_abs_error": 1.085953934933059 }, "007083": { "activation_energy_pred": 105.01106970731053, "activation_energy_ref": 78.62421315256506, "activation_energy_abs_error": 26.386856554745464, "enthalpy_of_reaction_pred": 24.52435232923017, "enthalpy_of_reaction_ref": 26.31324688499444, "enthalpy_of_reaction_abs_error": 1.7888945557642728 }, "010034": { "activation_energy_pred": 155.25333788592252, "activation_energy_ref": 146.57993588093086, "activation_energy_abs_error": 8.673402004991658, "enthalpy_of_reaction_pred": 95.32744114752859, "enthalpy_of_reaction_ref": 97.25458534725476, "enthalpy_of_reaction_abs_error": 1.9271441997261718 }, "009925": { "activation_energy_pred": 102.10598113937886, "activation_energy_ref": 94.85207731137052, "activation_energy_abs_error": 7.253903828008333, "enthalpy_of_reaction_pred": 11.372633541119285, "enthalpy_of_reaction_ref": 12.530417265807046, "enthalpy_of_reaction_abs_error": 1.1577837246877607 }, "006151": { "activation_energy_pred": 121.51827839174075, "activation_energy_ref": 101.37986799573991, "activation_energy_abs_error": 20.138410396000836, "enthalpy_of_reaction_pred": 21.25894269865239, "enthalpy_of_reaction_ref": 23.503449698386248, "enthalpy_of_reaction_abs_error": 2.244506999733858 }, "003611": { "activation_energy_pred": 93.67221626581158, "activation_energy_ref": 77.4060380285373, "activation_energy_abs_error": 16.26617823727429, "enthalpy_of_reaction_pred": 43.18222735656309, "enthalpy_of_reaction_ref": 19.04601889278274, "enthalpy_of_reaction_abs_error": 24.13620846378035 }, "010206": { "activation_energy_pred": 74.90174090641085, "activation_energy_ref": 49.975562084349804, "activation_energy_abs_error": 24.926178822061047, "enthalpy_of_reaction_pred": 35.964546069619246, "enthalpy_of_reaction_ref": 34.49283816482057, "enthalpy_of_reaction_abs_error": 1.4717079047986772 }, "006363": { "activation_energy_pred": 127.03569466414046, "activation_energy_ref": 101.66533296374837, "activation_energy_abs_error": 25.370361700392095, "enthalpy_of_reaction_pred": 22.52006641801563, "enthalpy_of_reaction_ref": 22.41130231754505, "enthalpy_of_reaction_abs_error": 0.10876410047058016 }, "004434": { "activation_energy_pred": 83.96606763964519, "activation_energy_ref": 87.71017023568857, "activation_energy_abs_error": 3.7441025960433763, "enthalpy_of_reaction_pred": 77.82934954072698, "enthalpy_of_reaction_ref": 78.51327180341468, "enthalpy_of_reaction_abs_error": 0.6839222626877017 }, "001146": { "activation_energy_pred": 78.03203013847815, "activation_energy_ref": 56.46179206477245, "activation_energy_abs_error": 21.570238073705696, "enthalpy_of_reaction_pred": 42.135044268128695, "enthalpy_of_reaction_ref": 28.815863574360264, "enthalpy_of_reaction_abs_error": 13.31918069376843 }, "000094": { "activation_energy_pred": 95.99178310687421, "activation_energy_ref": 73.09938575862907, "activation_energy_abs_error": 22.89239734824514, "enthalpy_of_reaction_pred": 55.17416272420087, "enthalpy_of_reaction_ref": 43.22677901212592, "enthalpy_of_reaction_abs_error": 11.947383712074952 }, "005720": { "activation_energy_pred": 97.12904646099196, "activation_energy_ref": 77.64888594317017, "activation_energy_abs_error": 19.480160517821787, "enthalpy_of_reaction_pred": 69.5870052317332, "enthalpy_of_reaction_ref": 31.134073308319785, "enthalpy_of_reaction_abs_error": 38.452931923413416 }, "001380": { "activation_energy_pred": 150.99704533294425, "activation_energy_ref": 120.86430333193857, "activation_energy_abs_error": 30.13274200100568, "enthalpy_of_reaction_pred": 44.79241210548207, "enthalpy_of_reaction_ref": 9.140485018870095, "enthalpy_of_reaction_abs_error": 35.65192708661198 }, "000252": { "activation_energy_pred": 89.65238441020483, "activation_energy_ref": 71.0745809325017, "activation_energy_abs_error": 18.577803477703128, "enthalpy_of_reaction_pred": 69.45188483322272, "enthalpy_of_reaction_ref": 51.975711499428144, "enthalpy_of_reaction_abs_error": 17.476173333794577 }, "002505": { "activation_energy_pred": 75.87010376236867, "activation_energy_ref": 74.38104413132532, "activation_energy_abs_error": 1.4890596310433466, "enthalpy_of_reaction_pred": 64.79023108468391, "enthalpy_of_reaction_ref": 50.572772053448716, "enthalpy_of_reaction_abs_error": 14.217459031235194 }, "006999": { "activation_energy_pred": 85.93657345121028, "activation_energy_ref": 62.432008787145605, "activation_energy_abs_error": 23.504564664064674, "enthalpy_of_reaction_pred": 49.679266518185614, "enthalpy_of_reaction_ref": 48.73313660669373, "enthalpy_of_reaction_abs_error": 0.9461299114918802 }, "007077": { "activation_energy_pred": 89.90010514081223, "activation_energy_ref": 73.77007539011538, "activation_energy_abs_error": 16.13002975069685, "enthalpy_of_reaction_pred": -11.935635201574769, "enthalpy_of_reaction_ref": -7.7208181161258835, "enthalpy_of_reaction_abs_error": 4.214817085448885 }, "008803": { "activation_energy_pred": 108.86200106478645, "activation_energy_ref": 90.62741247707163, "activation_energy_abs_error": 18.234588587714825, "enthalpy_of_reaction_pred": 108.02875860731001, "enthalpy_of_reaction_ref": 78.16856335444027, "enthalpy_of_reaction_abs_error": 29.860195252869744 }, "011112": { "activation_energy_pred": 51.48087183164898, "activation_energy_ref": 57.20814220502507, "activation_energy_abs_error": 5.727270373376086, "enthalpy_of_reaction_pred": -13.219278987380676, "enthalpy_of_reaction_ref": -6.160884715995053, "enthalpy_of_reaction_abs_error": 7.058394271385623 }, "002737": { "activation_energy_pred": 85.51995222250116, "activation_energy_ref": 85.07751752380864, "activation_energy_abs_error": 0.44243469869252294, "enthalpy_of_reaction_pred": 84.84435022994876, "enthalpy_of_reaction_ref": 64.98961588667589, "enthalpy_of_reaction_abs_error": 19.854734343272867 }, "007245": { "activation_energy_pred": 100.37193602521438, "activation_energy_ref": 73.10253253029077, "activation_energy_abs_error": 27.26940349492361, "enthalpy_of_reaction_pred": 73.32533625714132, "enthalpy_of_reaction_ref": 69.61194839485688, "enthalpy_of_reaction_abs_error": 3.713387862284435 }, "006397": { "activation_energy_pred": 124.44588702605688, "activation_energy_ref": 115.60431454479112, "activation_energy_abs_error": 8.841572481265757, "enthalpy_of_reaction_pred": 83.66204674300388, "enthalpy_of_reaction_ref": 83.45238018140662, "enthalpy_of_reaction_abs_error": 0.20966656159725972 }, "011320": { "activation_energy_pred": 93.00787430649507, "activation_energy_ref": 64.46748660775484, "activation_energy_abs_error": 28.540387698740233, "enthalpy_of_reaction_pred": 22.756527115416247, "enthalpy_of_reaction_ref": 22.49100568148424, "enthalpy_of_reaction_abs_error": 0.2655214339320082 }, "005512": { "activation_energy_pred": 86.74729584227316, "activation_energy_ref": 96.56063350121258, "activation_energy_abs_error": 9.813337658939417, "enthalpy_of_reaction_pred": 3.4906102947716136, "enthalpy_of_reaction_ref": 4.354058600903954, "enthalpy_of_reaction_abs_error": 0.8634483061323408 }, "000060": { "activation_energy_pred": 85.1258510601765, "activation_energy_ref": 63.69373902841471, "activation_energy_abs_error": 21.43211203176179, "enthalpy_of_reaction_pred": 8.332424574677134, "enthalpy_of_reaction_ref": 10.638340603240067, "enthalpy_of_reaction_abs_error": 2.305916028562933 }, "002353": { "activation_energy_pred": 89.08938274974935, "activation_energy_ref": 62.27424293369404, "activation_energy_abs_error": 26.815139816055307, "enthalpy_of_reaction_pred": 42.63048572934349, "enthalpy_of_reaction_ref": 43.721515934710624, "enthalpy_of_reaction_abs_error": 1.091030205367133 }, "008669": { "activation_energy_pred": 117.84750756557332, "activation_energy_ref": 115.57933333082474, "activation_energy_abs_error": 2.268174234748585, "enthalpy_of_reaction_pred": 19.457337385159917, "enthalpy_of_reaction_ref": 20.98931325331796, "enthalpy_of_reaction_abs_error": 1.5319758681580424 }, "003281": { "activation_energy_pred": 91.76927065348718, "activation_energy_ref": 88.03879919424071, "activation_energy_abs_error": 3.7304714592464734, "enthalpy_of_reaction_pred": -15.516325762029737, "enthalpy_of_reaction_ref": -11.37910848215688, "enthalpy_of_reaction_abs_error": 4.137217279872857 }, "011744": { "activation_energy_pred": 64.20470935781486, "activation_energy_ref": 90.52668045571772, "activation_energy_abs_error": 26.32197109790286, "enthalpy_of_reaction_pred": -9.571028227655916, "enthalpy_of_reaction_ref": -8.826116589043522, "enthalpy_of_reaction_abs_error": 0.7449116386123933 }, "010696": { "activation_energy_pred": 201.01411284739152, "activation_energy_ref": 160.30221956039895, "activation_energy_abs_error": 40.71189328699256, "enthalpy_of_reaction_pred": 155.79381947999354, "enthalpy_of_reaction_ref": 139.33993847301463, "enthalpy_of_reaction_abs_error": 16.453881006978918 }, "007621": { "activation_energy_pred": 124.28824656113284, "activation_energy_ref": 110.7130804315675, "activation_energy_abs_error": 13.575166129565332, "enthalpy_of_reaction_pred": 78.25723080267198, "enthalpy_of_reaction_ref": 59.452038253686624, "enthalpy_of_reaction_abs_error": 18.80519254898536 }, "005176": { "activation_energy_pred": 80.84703844075557, "activation_energy_ref": 94.63721468680887, "activation_energy_abs_error": 13.790176246053306, "enthalpy_of_reaction_pred": 71.08458964852616, "enthalpy_of_reaction_ref": 69.9125148798048, "enthalpy_of_reaction_abs_error": 1.1720747687213589 }, "004898": { "activation_energy_pred": 82.43470312323188, "activation_energy_ref": 71.57834872012609, "activation_energy_abs_error": 10.856354403105797, "enthalpy_of_reaction_pred": 64.44117005521548, "enthalpy_of_reaction_ref": 51.62019821617287, "enthalpy_of_reaction_abs_error": 12.820971839042613 }, "000404": { "activation_energy_pred": 61.07442012571846, "activation_energy_ref": 52.72707029461162, "activation_energy_abs_error": 8.34734983110684, "enthalpy_of_reaction_pred": 4.076132021669764, "enthalpy_of_reaction_ref": 4.79656113483361, "enthalpy_of_reaction_abs_error": 0.7204291131638456 }, "004296": { "activation_energy_pred": 66.6368765309453, "activation_energy_ref": 57.771484547673026, "activation_energy_abs_error": 8.865391983272275, "enthalpy_of_reaction_pred": 26.461078041174915, "enthalpy_of_reaction_ref": 28.585444802214624, "enthalpy_of_reaction_abs_error": 2.1243667610397097 }, "005344": { "activation_energy_pred": 101.4641592464468, "activation_energy_ref": 109.95504217481357, "activation_energy_abs_error": 8.490882928366773, "enthalpy_of_reaction_pred": 7.90454331273213, "enthalpy_of_reaction_ref": 8.275247816549381, "enthalpy_of_reaction_abs_error": 0.37070450381725095 }, "000636": { "activation_energy_pred": 133.7691945231345, "activation_energy_ref": 111.43958445591852, "activation_energy_abs_error": 22.32961006721598, "enthalpy_of_reaction_pred": 85.6775926874252, "enthalpy_of_reaction_ref": 76.94845568953315, "enthalpy_of_reaction_abs_error": 8.729136997892056 }, "009589": { "activation_energy_pred": 102.7590630655177, "activation_energy_ref": 78.32224807463353, "activation_energy_abs_error": 24.43681499088416, "enthalpy_of_reaction_pred": 2.2520066418219358, "enthalpy_of_reaction_ref": 4.562705242424272, "enthalpy_of_reaction_abs_error": 2.3106986006023362 }, "002161": { "activation_energy_pred": 86.25185438108747, "activation_energy_ref": 86.9852290864219, "activation_energy_abs_error": 0.7333747053344268, "enthalpy_of_reaction_pred": 10.944752279174281, "enthalpy_of_reaction_ref": 11.332780965341954, "enthalpy_of_reaction_abs_error": 0.3880286861676723 }, "011576": { "activation_energy_pred": 83.48188621166628, "activation_energy_ref": 66.47793018983793, "activation_energy_abs_error": 17.003956021828344, "enthalpy_of_reaction_pred": 28.465363952389453, "enthalpy_of_reaction_ref": 31.471369803941343, "enthalpy_of_reaction_abs_error": 3.0060058515518904 }, "007413": { "activation_energy_pred": 90.9585482624534, "activation_energy_ref": 96.83168859314173, "activation_energy_abs_error": 5.873140330688329, "enthalpy_of_reaction_pred": 29.884128136734944, "enthalpy_of_reaction_ref": 27.802725908491993, "enthalpy_of_reaction_abs_error": 2.0814022282429505 }, "008007": { "activation_energy_pred": 89.10064278298523, "activation_energy_ref": 90.08880655700341, "activation_energy_abs_error": 0.9881637740181759, "enthalpy_of_reaction_pred": 21.20264253258938, "enthalpy_of_reaction_ref": 27.244411861844128, "enthalpy_of_reaction_abs_error": 6.041769329254748 }, "007873": { "activation_energy_pred": 93.88615689679864, "activation_energy_ref": 61.35012306828867, "activation_energy_abs_error": 32.53603382850997, "enthalpy_of_reaction_pred": 22.002104890416376, "enthalpy_of_reaction_ref": 20.876061728107743, "enthalpy_of_reaction_abs_error": 1.1260431623086333 }, "011916": { "activation_energy_pred": 93.71725639863871, "activation_energy_ref": 72.05102090441505, "activation_energy_abs_error": 21.666235494223656, "enthalpy_of_reaction_pred": 87.22021723704529, "enthalpy_of_reaction_ref": 66.80390365389758, "enthalpy_of_reaction_abs_error": 20.416313583147712 }, "005718": { "activation_energy_pred": 87.62557843257673, "activation_energy_ref": 70.81104616483208, "activation_energy_abs_error": 16.814532267744653, "enthalpy_of_reaction_pred": 19.344737053092103, "enthalpy_of_reaction_ref": 21.1461141226755, "enthalpy_of_reaction_abs_error": 1.8013770695833955 }, "000864": { "activation_energy_pred": 69.78968582951347, "activation_energy_ref": 68.4376967989374, "activation_energy_abs_error": 1.3519890305760782, "enthalpy_of_reaction_pred": 45.67069469578564, "enthalpy_of_reaction_ref": 50.90635005349759, "enthalpy_of_reaction_abs_error": 5.2356553577119485 }, "000058": { "activation_energy_pred": 120.21211453946307, "activation_energy_ref": 105.75840492462157, "activation_energy_abs_error": 14.4537096148415, "enthalpy_of_reaction_pred": 80.768218208279, "enthalpy_of_reaction_ref": 59.130622892815154, "enthalpy_of_reaction_abs_error": 21.63759531546384 }, "008235": { "activation_energy_pred": 118.43302929247147, "activation_energy_ref": 92.52767023135675, "activation_energy_abs_error": 25.905359061114723, "enthalpy_of_reaction_pred": 15.786566559050698, "enthalpy_of_reaction_ref": 17.272252485650824, "enthalpy_of_reaction_abs_error": 1.4856859266001265 }, "011318": { "activation_energy_pred": 91.64541028818348, "activation_energy_ref": 86.24952081617084, "activation_energy_abs_error": 5.395889472012641, "enthalpy_of_reaction_pred": 18.57905479488545, "enthalpy_of_reaction_ref": 22.07896032280405, "enthalpy_of_reaction_abs_error": 3.4999055279185995 }, "005972": { "activation_energy_pred": 128.96116034287843, "activation_energy_ref": 116.61576791256084, "activation_energy_abs_error": 12.345392430317588, "enthalpy_of_reaction_pred": 48.30554246669635, "enthalpy_of_reaction_ref": 45.1443784920848, "enthalpy_of_reaction_abs_error": 3.1611639746115543 }, "009783": { "activation_energy_pred": 81.48886033365852, "activation_energy_ref": 94.25445870828116, "activation_energy_abs_error": 12.765598374622641, "enthalpy_of_reaction_pred": -5.798917102627456, "enthalpy_of_reaction_ref": -3.773988299566554, "enthalpy_of_reaction_abs_error": 2.0249288030609023 }, "008651": { "activation_energy_pred": 108.3440395371872, "activation_energy_ref": 85.13220923952758, "activation_energy_abs_error": 23.211830297659617, "enthalpy_of_reaction_pred": -8.985506500786869, "enthalpy_of_reaction_ref": -9.200810200709384, "enthalpy_of_reaction_abs_error": 0.21530369992251508 }, "007619": { "activation_energy_pred": 95.28240101470146, "activation_energy_ref": 82.94271951529663, "activation_energy_abs_error": 12.339681499404833, "enthalpy_of_reaction_pred": 18.218733732181136, "enthalpy_of_reaction_ref": 21.601309164747363, "enthalpy_of_reaction_abs_error": 3.3825754325662274 }, "002159": { "activation_energy_pred": 103.68238578864839, "activation_energy_ref": 81.09142958652228, "activation_energy_abs_error": 22.590956202126108, "enthalpy_of_reaction_pred": 91.2062689930608, "enthalpy_of_reaction_ref": 74.25762130538351, "enthalpy_of_reaction_abs_error": 16.948647687677294 }, "008463": { "activation_energy_pred": 98.11992938339245, "activation_energy_ref": 92.03008560807211, "activation_energy_abs_error": 6.0898437753203325, "enthalpy_of_reaction_pred": 48.643343462958, "enthalpy_of_reaction_ref": 48.38147710991325, "enthalpy_of_reaction_abs_error": 0.26186635304475203 }, "002965": { "activation_energy_pred": 62.61704467533855, "activation_energy_ref": 72.41902670860873, "activation_energy_abs_error": 9.801982033270178, "enthalpy_of_reaction_pred": 37.11306945691467, "enthalpy_of_reaction_ref": 62.80715345250792, "enthalpy_of_reaction_abs_error": 25.694083995593246 }, "004068": { "activation_energy_pred": 118.25286876110476, "activation_energy_ref": 103.87356733658817, "activation_energy_abs_error": 14.379301424516598, "enthalpy_of_reaction_pred": 10.156549954524962, "enthalpy_of_reaction_ref": 8.436984487023437, "enthalpy_of_reaction_abs_error": 1.7195654675015248 }, "004854": { "activation_energy_pred": 137.28232488434878, "activation_energy_ref": 64.24007517466089, "activation_energy_abs_error": 73.0422497096879, "enthalpy_of_reaction_pred": 130.25606416192022, "enthalpy_of_reaction_ref": 51.60547031840542, "enthalpy_of_reaction_abs_error": 78.6505938435148 }, "005986": { "activation_energy_pred": 98.11992938339245, "activation_energy_ref": 81.70688495755894, "activation_energy_abs_error": 16.413044425833505, "enthalpy_of_reaction_pred": 102.5676425009442, "enthalpy_of_reaction_ref": 62.80699061381165, "enthalpy_of_reaction_abs_error": 39.76065188713255 }, "009777": { "activation_energy_pred": 145.28820849597105, "activation_energy_ref": 123.70705122809159, "activation_energy_abs_error": 21.581157267879462, "enthalpy_of_reaction_pred": 31.179031955776736, "enthalpy_of_reaction_ref": 30.63814054094837, "enthalpy_of_reaction_abs_error": 0.5408914148283657 }, "011788": { "activation_energy_pred": 111.15904783940641, "activation_energy_ref": 95.90664352779277, "activation_energy_abs_error": 15.252404311613645, "enthalpy_of_reaction_pred": 19.592457783670397, "enthalpy_of_reaction_ref": 20.453678402205696, "enthalpy_of_reaction_abs_error": 0.8612206185352989 }, "009545": { "activation_energy_pred": 99.17837250503362, "activation_energy_ref": 63.881480945507064, "activation_energy_abs_error": 35.29689155952656, "enthalpy_of_reaction_pred": 36.234786866640206, "enthalpy_of_reaction_ref": 35.54574192041764, "enthalpy_of_reaction_abs_error": 0.6890449462225661 }, "008497": { "activation_energy_pred": 136.17884162985138, "activation_energy_ref": 137.6634512793098, "activation_energy_abs_error": 1.4846096494584344, "enthalpy_of_reaction_pred": 39.70287709499826, "enthalpy_of_reaction_ref": 38.27556346679921, "enthalpy_of_reaction_abs_error": 1.4273136281990446 }, "002991": { "activation_energy_pred": 99.87649456399959, "activation_energy_ref": 95.36694931800594, "activation_energy_abs_error": 4.50954524599365, "enthalpy_of_reaction_pred": 90.06900563894305, "enthalpy_of_reaction_ref": 90.38222420323291, "enthalpy_of_reaction_abs_error": 0.31321856428985484 }, "003843": { "activation_energy_pred": 137.18098458545865, "activation_energy_ref": 108.19365182277397, "activation_energy_abs_error": 28.987332762684673, "enthalpy_of_reaction_pred": 27.136680033727316, "enthalpy_of_reaction_ref": 24.263595069147414, "enthalpy_of_reaction_abs_error": 2.8730849645799026 }, "010468": { "activation_energy_pred": 100.95745775205432, "activation_energy_ref": 78.31218282302143, "activation_energy_abs_error": 22.645274929032894, "enthalpy_of_reaction_pred": 19.93025877996115, "enthalpy_of_reaction_ref": 19.98251738617546, "enthalpy_of_reaction_abs_error": 0.05225860621430911 }, "005388": { "activation_energy_pred": 82.46848322285223, "activation_energy_ref": 86.07896926949616, "activation_energy_abs_error": 3.6104860466439277, "enthalpy_of_reaction_pred": 16.000507190008648, "enthalpy_of_reaction_ref": 18.861033436463913, "enthalpy_of_reaction_abs_error": 2.860526246455265 }, "001728": { "activation_energy_pred": 103.88506638642866, "activation_energy_ref": 88.69363724670256, "activation_energy_abs_error": 15.191429139726097, "enthalpy_of_reaction_pred": 15.5388458284433, "enthalpy_of_reaction_ref": 17.86466037578066, "enthalpy_of_reaction_abs_error": 2.325814547337359 }, "010830": { "activation_energy_pred": 124.67108769025072, "activation_energy_ref": 112.97984449344222, "activation_energy_abs_error": 11.6912431968085, "enthalpy_of_reaction_pred": 34.18546082256944, "enthalpy_of_reaction_ref": 35.96757485778653, "enthalpy_of_reaction_abs_error": 1.7821140352170914 }, "007887": { "activation_energy_pred": 49.52162605326157, "activation_energy_ref": 40.71086094217026, "activation_energy_abs_error": 8.810765111091314, "enthalpy_of_reaction_pred": -22.182265421753982, "enthalpy_of_reaction_ref": -17.152369754301617, "enthalpy_of_reaction_abs_error": 5.029895667452365 }, "006955": { "activation_energy_pred": 122.23892051709117, "activation_energy_ref": 107.73509056898183, "activation_energy_abs_error": 14.503829948109342, "enthalpy_of_reaction_pred": 45.33289369949489, "enthalpy_of_reaction_ref": 35.73588311995263, "enthalpy_of_reaction_abs_error": 9.597010579542257 }, "009121": { "activation_energy_pred": 145.09678793139756, "activation_energy_ref": 119.3952947962971, "activation_energy_abs_error": 25.701493135100463, "enthalpy_of_reaction_pred": 105.37139076998574, "enthalpy_of_reaction_ref": 64.61578478678712, "enthalpy_of_reaction_abs_error": 40.75560598319862 }, "006169": { "activation_energy_pred": 102.28614167074556, "activation_energy_ref": 69.70871518409695, "activation_energy_abs_error": 32.57742648664862, "enthalpy_of_reaction_pred": 63.99076872685691, "enthalpy_of_reaction_ref": 68.7627196489484, "enthalpy_of_reaction_abs_error": 4.7719509220914915 }, "001942": { "activation_energy_pred": 96.80250549793709, "activation_energy_ref": 71.84782763384283, "activation_energy_abs_error": 24.954677864094265, "enthalpy_of_reaction_pred": 71.1183697481465, "enthalpy_of_reaction_ref": 68.22860443746322, "enthalpy_of_reaction_abs_error": 2.8897653106832877 }, "000890": { "activation_energy_pred": 105.52903123493888, "activation_energy_ref": 93.64714728036779, "activation_energy_abs_error": 11.881883954571094, "enthalpy_of_reaction_pred": 100.30437582594459, "enthalpy_of_reaction_ref": 87.11664412368555, "enthalpy_of_reaction_abs_error": 13.187731702259043 }, "003629": { "activation_energy_pred": 101.64431977781351, "activation_energy_ref": 95.97021224317723, "activation_energy_abs_error": 5.674107534636278, "enthalpy_of_reaction_pred": 17.59943190572085, "enthalpy_of_reaction_ref": 13.038716424664017, "enthalpy_of_reaction_abs_error": 4.560715481056832 }, "009313": { "activation_energy_pred": 85.93657345123938, "activation_energy_ref": 95.58439081822871, "activation_energy_abs_error": 9.64781736698933, "enthalpy_of_reaction_pred": 2.2069665089657065, "enthalpy_of_reaction_ref": 5.0038126345025375, "enthalpy_of_reaction_abs_error": 2.796846125536831 }, "007289": { "activation_energy_pred": 88.43630082363961, "activation_energy_ref": 82.85541996118263, "activation_energy_abs_error": 5.580880862456979, "enthalpy_of_reaction_pred": 38.666954039770644, "enthalpy_of_reaction_ref": 38.67139523624792, "enthalpy_of_reaction_abs_error": 0.004441196477273479 }, "004291": { "activation_energy_pred": 132.75579153432045, "activation_energy_ref": 136.60953271543258, "activation_energy_abs_error": 3.8537411811121274, "enthalpy_of_reaction_pred": 84.58536946616368, "enthalpy_of_reaction_ref": 76.28562573948875, "enthalpy_of_reaction_abs_error": 8.299743726674933 }, "005343": { "activation_energy_pred": 102.09472110617207, "activation_energy_ref": 101.08408143860288, "activation_energy_abs_error": 1.010639667569194, "enthalpy_of_reaction_pred": 27.992442557617323, "enthalpy_of_reaction_ref": 26.911049285699846, "enthalpy_of_reaction_abs_error": 1.0813932719174773 }, "000631": { "activation_energy_pred": 84.19126830380992, "activation_energy_ref": 76.22104252953432, "activation_energy_abs_error": 7.970225774275605, "enthalpy_of_reaction_pred": -1.9592457783874124, "enthalpy_of_reaction_ref": -2.102815922582522, "enthalpy_of_reaction_abs_error": 0.1435701441951096 }, "002166": { "activation_energy_pred": 58.48461248763488, "activation_energy_ref": 50.9498968248663, "activation_energy_abs_error": 7.534715662768576, "enthalpy_of_reaction_pred": 5.922777467960259, "enthalpy_of_reaction_ref": 7.333652816887479, "enthalpy_of_reaction_abs_error": 1.4108753489272203 }, "011571": { "activation_energy_pred": 70.2626072242856, "activation_energy_ref": 47.91495069046505, "activation_energy_abs_error": 22.347656533820555, "enthalpy_of_reaction_pred": 11.597834205284016, "enthalpy_of_reaction_ref": 13.233912652096478, "enthalpy_of_reaction_abs_error": 1.636078446812462 }, "003888": { "activation_energy_pred": 91.4539897236391, "activation_energy_ref": 74.51072040264262, "activation_energy_abs_error": 16.943269320996478, "enthalpy_of_reaction_pred": 7.251461386622395, "enthalpy_of_reaction_ref": 11.26902111058007, "enthalpy_of_reaction_abs_error": 4.017559723957675 }, "007414": { "activation_energy_pred": 101.70061994384741, "activation_energy_ref": 101.75667098039412, "activation_energy_abs_error": 0.05605103654670529, "enthalpy_of_reaction_pred": 16.81122958107153, "enthalpy_of_reaction_ref": 17.350201772438595, "enthalpy_of_reaction_abs_error": 0.5389721913670655 }, "002354": { "activation_energy_pred": 64.24974949064199, "activation_energy_ref": 57.046618574036984, "activation_energy_abs_error": 7.203130916605005, "enthalpy_of_reaction_pred": 37.94631191439112, "enthalpy_of_reaction_ref": 40.28876997294719, "enthalpy_of_reaction_abs_error": 2.342458058556076 }, "003286": { "activation_energy_pred": 71.38861054516747, "activation_energy_ref": 74.82764900824986, "activation_energy_abs_error": 3.4390384630823974, "enthalpy_of_reaction_pred": -6.89114032391808, "enthalpy_of_reaction_ref": -1.3900910018128343, "enthalpy_of_reaction_abs_error": 5.501049322105246 }, "011743": { "activation_energy_pred": 97.60196785576409, "activation_energy_ref": 61.893952941842144, "activation_energy_abs_error": 35.70801491392194, "enthalpy_of_reaction_pred": 64.04706889289082, "enthalpy_of_reaction_ref": 34.79129697103053, "enthalpy_of_reaction_abs_error": 29.255771921860287 }, "007626": { "activation_energy_pred": 109.4475227916555, "activation_energy_ref": 67.95935989855207, "activation_energy_abs_error": 41.488162893103436, "enthalpy_of_reaction_pred": 38.97097493641195, "enthalpy_of_reaction_ref": 15.961837300099432, "enthalpy_of_reaction_abs_error": 23.009137636312516 }, "010691": { "activation_energy_pred": 95.2598809482879, "activation_energy_ref": 91.21255845137057, "activation_energy_abs_error": 4.047322496917332, "enthalpy_of_reaction_pred": 34.8835828815354, "enthalpy_of_reaction_ref": 37.39857564793783, "enthalpy_of_reaction_abs_error": 2.514992766402429 }, "005171": { "activation_energy_pred": 109.98800438569742, "activation_energy_ref": 87.30097998227575, "activation_energy_abs_error": 22.687024403421674, "enthalpy_of_reaction_pred": 79.81111538552796, "enthalpy_of_reaction_ref": 80.98980844693142, "enthalpy_of_reaction_abs_error": 1.1786930614034645 }, "000403": { "activation_energy_pred": 150.2313630747376, "activation_energy_ref": 96.87037869237247, "activation_energy_abs_error": 53.36098438236513, "enthalpy_of_reaction_pred": 48.373102665966144, "enthalpy_of_reaction_ref": 50.46110988414148, "enthalpy_of_reaction_abs_error": 2.088007218175335 }, "002730": { "activation_energy_pred": 137.67642604667344, "activation_energy_ref": 102.92241994879441, "activation_energy_abs_error": 34.75400609787903, "enthalpy_of_reaction_pred": 78.33605103514856, "enthalpy_of_reaction_ref": 59.67239547651843, "enthalpy_of_reaction_abs_error": 18.663655558630126 }, "007242": { "activation_energy_pred": 95.28240101473057, "activation_energy_ref": 82.87341856374405, "activation_energy_abs_error": 12.408982450986514, "enthalpy_of_reaction_pred": 42.76560612785397, "enthalpy_of_reaction_ref": 50.71723884801031, "enthalpy_of_reaction_abs_error": 7.95163272015634 }, "011327": { "activation_energy_pred": 73.23525599142886, "activation_energy_ref": 63.14233091144706, "activation_energy_abs_error": 10.092925079981796, "enthalpy_of_reaction_pred": 33.12701770092826, "enthalpy_of_reaction_ref": 17.48559126627515, "enthalpy_of_reaction_abs_error": 15.641426434653113 }, "006390": { "activation_energy_pred": 122.44160111487145, "activation_energy_ref": 103.61475928380969, "activation_energy_abs_error": 18.826841831061756, "enthalpy_of_reaction_pred": 95.23736088190344, "enthalpy_of_reaction_ref": 71.17398777941708, "enthalpy_of_reaction_abs_error": 24.063373102486366 }, "005515": { "activation_energy_pred": 133.88179485523142, "activation_energy_ref": 117.76053792226594, "activation_energy_abs_error": 16.12125693296548, "enthalpy_of_reaction_pred": 20.966181835188763, "enthalpy_of_reaction_ref": 22.008996219286928, "enthalpy_of_reaction_abs_error": 1.0428143840981647 }, "001989": { "activation_energy_pred": 84.5741094329278, "activation_energy_ref": 71.44627856303123, "activation_energy_abs_error": 13.12783086989657, "enthalpy_of_reaction_pred": 59.824556439503795, "enthalpy_of_reaction_ref": 58.57908519520424, "enthalpy_of_reaction_abs_error": 1.2454712442995515 }, "000067": { "activation_energy_pred": 109.84162395398016, "activation_energy_ref": 74.3093756493763, "activation_energy_abs_error": 35.532248304603854, "enthalpy_of_reaction_pred": 45.693214762199204, "enthalpy_of_reaction_ref": 47.53582642285619, "enthalpy_of_reaction_abs_error": 1.842611660656985 }, "005727": { "activation_energy_pred": 111.9697702304693, "activation_energy_ref": 110.20005763252266, "activation_energy_abs_error": 1.7697125979466364, "enthalpy_of_reaction_pred": 29.219786177418428, "enthalpy_of_reaction_ref": 26.73647107355646, "enthalpy_of_reaction_abs_error": 2.483315103861969 }, "001387": { "activation_energy_pred": 73.61809712057584, "activation_energy_ref": 68.15658009497565, "activation_energy_abs_error": 5.4615170256001875, "enthalpy_of_reaction_pred": 13.906141013139859, "enthalpy_of_reaction_ref": 15.68348973261891, "enthalpy_of_reaction_abs_error": 1.7773487194790505 }, "000255": { "activation_energy_pred": 64.97039161602152, "activation_energy_ref": 42.93456373672234, "activation_energy_abs_error": 22.035827879299177, "enthalpy_of_reaction_pred": 20.650900905340677, "enthalpy_of_reaction_ref": 14.78016703639878, "enthalpy_of_reaction_abs_error": 5.8707338689418975 }, "008038": { "activation_energy_pred": 97.33172705874313, "activation_energy_ref": 85.43187531115836, "activation_energy_abs_error": 11.899851747584762, "enthalpy_of_reaction_pred": 59.31785494508222, "enthalpy_of_reaction_ref": 35.595006871648366, "enthalpy_of_reaction_abs_error": 23.722848073433852 }, "002502": { "activation_energy_pred": 105.97943256326835, "activation_energy_ref": 82.76039124772069, "activation_energy_abs_error": 23.219041315547656, "enthalpy_of_reaction_pred": 13.557079983671429, "enthalpy_of_reaction_ref": 14.804276828013826, "enthalpy_of_reaction_abs_error": 1.2471968443423975 }, "011929": { "activation_energy_pred": 97.38802722477703, "activation_energy_ref": 70.00945191230858, "activation_energy_abs_error": 27.378575312468456, "enthalpy_of_reaction_pred": 90.66578739898978, "enthalpy_of_reaction_ref": 65.96229895952274, "enthalpy_of_reaction_abs_error": 24.703488439467037 }, "008804": { "activation_energy_pred": 102.98426372968243, "activation_energy_ref": 99.27953807733138, "activation_energy_abs_error": 3.704725652351044, "enthalpy_of_reaction_pred": 53.822958739096066, "enthalpy_of_reaction_ref": 47.2100513773039, "enthalpy_of_reaction_abs_error": 6.612907361792168 }, "007070": { "activation_energy_pred": 98.48025044606766, "activation_energy_ref": 75.36913482021191, "activation_energy_abs_error": 23.111115625855746, "enthalpy_of_reaction_pred": 100.34941595877171, "enthalpy_of_reaction_ref": 67.41647850559093, "enthalpy_of_reaction_abs_error": 32.932937453180784 }, "011115": { "activation_energy_pred": 96.09312340576435, "activation_energy_ref": 72.21224289166275, "activation_energy_abs_error": 23.88088051410159, "enthalpy_of_reaction_pred": 46.28999652227503, "enthalpy_of_reaction_ref": 61.14227574833785, "enthalpy_of_reaction_abs_error": 14.85227922606282 }, "003616": { "activation_energy_pred": 93.54835590050789, "activation_energy_ref": 73.83144644187996, "activation_energy_abs_error": 19.716909458627924, "enthalpy_of_reaction_pred": 13.624640182912117, "enthalpy_of_reaction_ref": 16.742444436240476, "enthalpy_of_reaction_abs_error": 3.1178042533283588 }, "010201": { "activation_energy_pred": 153.04637137698592, "activation_energy_ref": 103.87163730568136, "activation_energy_abs_error": 49.174734071304556, "enthalpy_of_reaction_pred": 106.60999442299362, "enthalpy_of_reaction_ref": 83.75366190160275, "enthalpy_of_reaction_abs_error": 22.85633252139087 }, "006364": { "activation_energy_pred": 105.41643090281286, "activation_energy_ref": 105.4400415813725, "activation_energy_abs_error": 0.023610678559634835, "enthalpy_of_reaction_pred": -0.630561859725276, "enthalpy_of_reaction_ref": 0.7298863630276173, "enthalpy_of_reaction_abs_error": 1.3604482227528933 }, "004433": { "activation_energy_pred": 101.1601383498346, "activation_energy_ref": 97.12493028573226, "activation_energy_abs_error": 4.035208064102335, "enthalpy_of_reaction_pred": 19.130796422134154, "enthalpy_of_reaction_ref": 14.934256625681883, "enthalpy_of_reaction_abs_error": 4.196539796452271 }, "001141": { "activation_energy_pred": 96.26202390389517, "activation_energy_ref": 70.37049807186122, "activation_energy_abs_error": 25.89152583203395, "enthalpy_of_reaction_pred": 52.37041445513023, "enthalpy_of_reaction_ref": 29.701108350796858, "enthalpy_of_reaction_abs_error": 22.669306104333373 }, "000093": { "activation_energy_pred": 90.86846799679915, "activation_energy_ref": 94.1413497531903, "activation_energy_abs_error": 3.2728817563911434, "enthalpy_of_reaction_pred": 86.18429418184678, "enthalpy_of_reaction_ref": 74.73692124450463, "enthalpy_of_reaction_abs_error": 11.447372937342152 }, "004601": { "activation_energy_pred": 103.43466505804099, "activation_energy_ref": 77.78941028413828, "activation_energy_abs_error": 25.645254773902707, "enthalpy_of_reaction_pred": 75.20576180302305, "enthalpy_of_reaction_ref": 51.87616183134378, "enthalpy_of_reaction_abs_error": 23.329599971679272 }, "001373": { "activation_energy_pred": 105.23627037147526, "activation_energy_ref": 79.14151707204292, "activation_energy_abs_error": 26.09475329943234, "enthalpy_of_reaction_pred": 23.57850953968591, "enthalpy_of_reaction_ref": 24.70636071774061, "enthalpy_of_reaction_abs_error": 1.1278511780546978 }, "003424": { "activation_energy_pred": 75.82506362951244, "activation_energy_ref": 69.23274179807049, "activation_energy_abs_error": 6.59232183144195, "enthalpy_of_reaction_pred": 21.934544691146584, "enthalpy_of_reaction_ref": 23.420462577516446, "enthalpy_of_reaction_abs_error": 1.4859178863698617 }, "010033": { "activation_energy_pred": 114.60461800138, "activation_energy_ref": 96.31233792603598, "activation_energy_abs_error": 18.292280075344024, "enthalpy_of_reaction_pred": -6.710979792580474, "enthalpy_of_reaction_ref": -8.833393000357319, "enthalpy_of_reaction_abs_error": 2.1224132077768445 }, "007084": { "activation_energy_pred": 153.09141150981304, "activation_energy_ref": 149.00080496876035, "activation_energy_abs_error": 4.0906065410526935, "enthalpy_of_reaction_pred": 129.26518123951973, "enthalpy_of_reaction_ref": 118.06762297535897, "enthalpy_of_reaction_abs_error": 11.197558264160762 }, "006156": { "activation_energy_pred": 90.6545273658121, "activation_energy_ref": 92.02836993450182, "activation_energy_abs_error": 1.3738425686897244, "enthalpy_of_reaction_pred": -5.269695541792316, "enthalpy_of_reaction_ref": -4.961158056132263, "enthalpy_of_reaction_abs_error": 0.3085374856600538 }, "009922": { "activation_energy_pred": 109.42500272524194, "activation_energy_ref": 94.47244413360022, "activation_energy_abs_error": 14.952558591641719, "enthalpy_of_reaction_pred": 65.961274538422, "enthalpy_of_reaction_ref": 30.353011667029932, "enthalpy_of_reaction_abs_error": 35.60826287139207 }, "004265": { "activation_energy_pred": 74.0121982828714, "activation_energy_ref": 75.6027732178627, "activation_energy_abs_error": 1.5905749349913094, "enthalpy_of_reaction_pred": 41.83102337148739, "enthalpy_of_reaction_ref": 51.24036580423126, "enthalpy_of_reaction_abs_error": 9.40934243274387 }, "001717": { "activation_energy_pred": 106.92527535284171, "activation_energy_ref": 86.48997785703978, "activation_energy_abs_error": 20.435297495801933, "enthalpy_of_reaction_pred": 10.088989755284274, "enthalpy_of_reaction_ref": 9.673269533755956, "enthalpy_of_reaction_abs_error": 0.4157202215283178 }, "002192": { "activation_energy_pred": 87.5242381336866, "activation_energy_ref": 74.92138204022194, "activation_energy_abs_error": 12.602856093464652, "enthalpy_of_reaction_pred": 25.267514521052362, "enthalpy_of_reaction_ref": 27.658945107192267, "enthalpy_of_reaction_abs_error": 2.3914305861399043 }, "003040": { "activation_energy_pred": 84.33764873552718, "activation_energy_ref": 55.273782324104104, "activation_energy_abs_error": 29.063866411423078, "enthalpy_of_reaction_pred": -1.8466454462904949, "enthalpy_of_reaction_ref": -3.3011266074026935, "enthalpy_of_reaction_abs_error": 1.4544811611121986 }, "006532": { "activation_energy_pred": 152.4383295836742, "activation_energy_ref": 108.93220239700167, "activation_energy_abs_error": 43.50612718667253, "enthalpy_of_reaction_pred": 86.49957511166576, "enthalpy_of_reaction_ref": 72.81038678294863, "enthalpy_of_reaction_abs_error": 13.689188328717137 }, "011585": { "activation_energy_pred": 84.0223678056791, "activation_energy_ref": 78.97371721707168, "activation_energy_abs_error": 5.048650588607416, "enthalpy_of_reaction_pred": 15.313645164249465, "enthalpy_of_reaction_ref": 14.025577634340152, "enthalpy_of_reaction_abs_error": 1.2880675299093127 }, "010457": { "activation_energy_pred": 100.03413502892363, "activation_energy_ref": 101.47928858510568, "activation_energy_abs_error": 1.4451535561820492, "enthalpy_of_reaction_pred": 70.03740656009177, "enthalpy_of_reaction_ref": 61.34116060176166, "enthalpy_of_reaction_abs_error": 8.69624595833011 }, "009748": { "activation_energy_pred": 79.33819399072672, "activation_energy_ref": 74.07261652173474, "activation_energy_abs_error": 5.265577468991978, "enthalpy_of_reaction_pred": 20.853581503091846, "enthalpy_of_reaction_ref": 22.755056199152023, "enthalpy_of_reaction_abs_error": 1.901474696060177 }, "003272": { "activation_energy_pred": 105.90061233082088, "activation_energy_ref": 104.0349424360611, "activation_energy_abs_error": 1.865669894759776, "enthalpy_of_reaction_pred": -4.008571822399972, "enthalpy_of_reaction_ref": -2.9818854412587825, "enthalpy_of_reaction_abs_error": 1.0266863811411895 }, "006700": { "activation_energy_pred": 124.78368802234763, "activation_energy_ref": 100.88605388856377, "activation_energy_abs_error": 23.897634133783868, "enthalpy_of_reaction_pred": 8.445024906774051, "enthalpy_of_reaction_ref": 9.535031209787121, "enthalpy_of_reaction_abs_error": 1.0900063030130696 }, "010665": { "activation_energy_pred": 82.44596315640956, "activation_energy_ref": 75.03804928768659, "activation_energy_abs_error": 7.4079138687229715, "enthalpy_of_reaction_pred": 16.14688762172591, "enthalpy_of_reaction_ref": 14.04570449795574, "enthalpy_of_reaction_abs_error": 2.10118312377017 }, "004057": { "activation_energy_pred": 77.37894821236841, "activation_energy_ref": 59.842164017027244, "activation_energy_abs_error": 17.53678419534117, "enthalpy_of_reaction_pred": 51.40205159917241, "enthalpy_of_reaction_ref": 45.56281453254633, "enthalpy_of_reaction_abs_error": 5.839237066626083 }, "005185": { "activation_energy_pred": 92.76015357588767, "activation_energy_ref": 83.21203483728459, "activation_energy_abs_error": 9.54811873860308, "enthalpy_of_reaction_pred": 84.81057013032841, "enthalpy_of_reaction_ref": 66.72233012356446, "enthalpy_of_reaction_abs_error": 18.088240006763954 }, "001525": { "activation_energy_pred": 103.40088495839154, "activation_energy_ref": 76.7322179407347, "activation_energy_abs_error": 26.668667017656844, "enthalpy_of_reaction_pred": 64.10336905892473, "enthalpy_of_reaction_ref": 57.648811030812794, "enthalpy_of_reaction_abs_error": 6.454558028111933 }, "008667": { "activation_energy_pred": 101.13761828339193, "activation_energy_ref": 80.30001127821743, "activation_energy_abs_error": 20.837607005174505, "enthalpy_of_reaction_pred": 1.914205645531183, "enthalpy_of_reaction_ref": 1.4275369380484335, "enthalpy_of_reaction_abs_error": 0.4866687074827496 }, "010698": { "activation_energy_pred": 79.7210351198446, "activation_energy_ref": 75.23307269893121, "activation_energy_abs_error": 4.487962420913391, "enthalpy_of_reaction_pred": 9.053066700056661, "enthalpy_of_reaction_ref": 9.820339363039238, "enthalpy_of_reaction_abs_error": 0.7672726629825775 }, "005178": { "activation_energy_pred": 139.89465258884593, "activation_energy_ref": 93.36717753819539, "activation_energy_abs_error": 46.52747505065054, "enthalpy_of_reaction_pred": 93.50331576768076, "enthalpy_of_reaction_ref": 82.39794768733555, "enthalpy_of_reaction_abs_error": 11.105368080345215 }, "005944": { "activation_energy_pred": 136.38152222763165, "activation_energy_ref": 103.33860542660113, "activation_energy_abs_error": 33.042916801030515, "enthalpy_of_reaction_pred": 0.24772073057829402, "enthalpy_of_reaction_ref": -1.0012586609518621, "enthalpy_of_reaction_abs_error": 1.2489793915301561 }, "004896": { "activation_energy_pred": 90.45184676806093, "activation_energy_ref": 91.54092278919416, "activation_energy_abs_error": 1.0890760211332235, "enthalpy_of_reaction_pred": 7.397841818339657, "enthalpy_of_reaction_ref": 9.794266031618463, "enthalpy_of_reaction_abs_error": 2.396424213278806 }, "004298": { "activation_energy_pred": 107.21803621624713, "activation_energy_ref": 95.55271828270634, "activation_energy_abs_error": 11.665317933540791, "enthalpy_of_reaction_pred": 94.38159835798433, "enthalpy_of_reaction_ref": 83.43978638050612, "enthalpy_of_reaction_abs_error": 10.94181197747821 }, "000638": { "activation_energy_pred": 108.92956126402714, "activation_energy_ref": 99.74046949707554, "activation_energy_abs_error": 9.189091766951606, "enthalpy_of_reaction_pred": 95.8116225755366, "enthalpy_of_reaction_ref": 80.0697665772168, "enthalpy_of_reaction_abs_error": 15.741855998319807 }, "008455": { "activation_energy_pred": 124.28824656113284, "activation_energy_ref": 99.17716028692666, "activation_energy_abs_error": 25.111086274206173, "enthalpy_of_reaction_pred": 98.75049124308862, "enthalpy_of_reaction_ref": 80.31377933762269, "enthalpy_of_reaction_abs_error": 18.436711905465927 }, "009587": { "activation_energy_pred": 96.63360499980627, "activation_energy_ref": 101.41139212530106, "activation_energy_abs_error": 4.777787125494797, "enthalpy_of_reaction_pred": 46.52645721967565, "enthalpy_of_reaction_ref": 34.32692102645524, "enthalpy_of_reaction_abs_error": 12.19953619322041 }, "003881": { "activation_energy_pred": 89.40466367959743, "activation_energy_ref": 64.60014574526576, "activation_energy_abs_error": 24.80451793433167, "enthalpy_of_reaction_pred": 24.749552993424004, "enthalpy_of_reaction_ref": 25.15572381252423, "enthalpy_of_reaction_abs_error": 0.40617081910022534 }, "011578": { "activation_energy_pred": 105.66415163342026, "activation_energy_ref": 88.16529813426314, "activation_energy_abs_error": 17.49885349915712, "enthalpy_of_reaction_pred": 54.2958801338973, "enthalpy_of_reaction_ref": 18.601410939212656, "enthalpy_of_reaction_abs_error": 35.69446919468464 }, "002953": { "activation_energy_pred": 115.37030025958666, "activation_energy_ref": 112.80217190671829, "activation_energy_abs_error": 2.5681283528683707, "enthalpy_of_reaction_pred": 75.32962216832675, "enthalpy_of_reaction_ref": 77.058943035634, "enthalpy_of_reaction_abs_error": 1.7293208673072513 }, "006997": { "activation_energy_pred": 143.9707846105157, "activation_energy_ref": 95.53989801357966, "activation_energy_abs_error": 48.430886596936034, "enthalpy_of_reaction_pred": 110.64108631180716, "enthalpy_of_reaction_ref": 77.02734347942169, "enthalpy_of_reaction_abs_error": 33.61374283238547 }, "011920": { "activation_energy_pred": 66.9408974275866, "activation_energy_ref": 55.93851839686977, "activation_energy_abs_error": 11.002379030716838, "enthalpy_of_reaction_pred": -11.046092578064417, "enthalpy_of_reaction_ref": -9.451544277544599, "enthalpy_of_reaction_abs_error": 1.5945483005198184 }, "008031": { "activation_energy_pred": 110.50596591329668, "activation_energy_ref": 106.18891675688792, "activation_energy_abs_error": 4.317049156408757, "enthalpy_of_reaction_pred": 9.278267364221392, "enthalpy_of_reaction_ref": 11.561656189762289, "enthalpy_of_reaction_abs_error": 2.2833888255408965 }, "007845": { "activation_energy_pred": 103.70490585506195, "activation_energy_ref": 88.55701199846226, "activation_energy_abs_error": 15.147893856599694, "enthalpy_of_reaction_pred": 90.93602819603984, "enthalpy_of_reaction_ref": 68.56373715502559, "enthalpy_of_reaction_abs_error": 22.37229104101425 }, "007079": { "activation_energy_pred": 141.15577630823827, "activation_energy_ref": 125.49342649645405, "activation_energy_abs_error": 15.662349811784225, "enthalpy_of_reaction_pred": 89.20198308184627, "enthalpy_of_reaction_ref": 78.79044297896326, "enthalpy_of_reaction_abs_error": 10.41154010288301 }, "002739": { "activation_energy_pred": 81.24113960305112, "activation_energy_ref": 65.41450529705617, "activation_energy_abs_error": 15.826634305994958, "enthalpy_of_reaction_pred": 67.05349775971263, "enthalpy_of_reaction_ref": 52.162117825471796, "enthalpy_of_reaction_abs_error": 14.891379934240831 }, "008203": { "activation_energy_pred": 84.85561026315554, "activation_energy_ref": 73.40152409198345, "activation_energy_abs_error": 11.454086171172094, "enthalpy_of_reaction_pred": 23.938830602361122, "enthalpy_of_reaction_ref": 24.514211362518836, "enthalpy_of_reaction_abs_error": 0.5753807601577137 }, "006399": { "activation_energy_pred": 109.80784385433071, "activation_energy_ref": 89.78959404918714, "activation_energy_abs_error": 20.01824980514357, "enthalpy_of_reaction_pred": 40.89644061514991, "enthalpy_of_reaction_ref": 45.63447266057483, "enthalpy_of_reaction_abs_error": 4.738032045424916 }, "000852": { "activation_energy_pred": 131.35954741641763, "activation_energy_ref": 119.89457607961958, "activation_energy_abs_error": 11.464971336798044, "enthalpy_of_reaction_pred": 24.817113192693796, "enthalpy_of_reaction_ref": 26.387526057253126, "enthalpy_of_reaction_abs_error": 1.57041286455933 }, "001980": { "activation_energy_pred": 56.5028466428339, "activation_energy_ref": 69.65944533827133, "activation_energy_abs_error": 13.156598695437424, "enthalpy_of_reaction_pred": 80.05883611610625, "enthalpy_of_reaction_ref": 45.69559421465965, "enthalpy_of_reaction_abs_error": 34.3632419014466 }, "004608": { "activation_energy_pred": 99.05451213972992, "activation_energy_ref": 92.78370130379335, "activation_energy_abs_error": 6.270810835936572, "enthalpy_of_reaction_pred": 75.9714440612297, "enthalpy_of_reaction_ref": 74.2244467632554, "enthalpy_of_reaction_abs_error": 1.7469972979743034 }, "006963": { "activation_energy_pred": 96.20572373786126, "activation_energy_ref": 94.4005463598005, "activation_energy_abs_error": 1.8051773780607618, "enthalpy_of_reaction_pred": 42.40528506517876, "enthalpy_of_reaction_ref": 41.00755575651419, "enthalpy_of_reaction_abs_error": 1.397729308664566 }, "009117": { "activation_energy_pred": 46.00849569204729, "activation_energy_ref": 33.45423616541666, "activation_energy_abs_error": 12.55425952663063, "enthalpy_of_reaction_pred": -0.11260033209691755, "enthalpy_of_reaction_ref": -1.2910500556463376, "enthalpy_of_reaction_abs_error": 1.17844972354942 }, "010806": { "activation_energy_pred": 132.31665023916867, "activation_energy_ref": 148.77163694842602, "activation_energy_abs_error": 16.454986709257355, "enthalpy_of_reaction_pred": 116.60890391259454, "enthalpy_of_reaction_ref": 140.60237202688586, "enthalpy_of_reaction_abs_error": 23.993468114291318 }, "009325": { "activation_energy_pred": 128.88234011043096, "activation_energy_ref": 113.47929520433536, "activation_energy_abs_error": 15.403044906095602, "enthalpy_of_reaction_pred": 62.92106557197985, "enthalpy_of_reaction_ref": 62.159262870962266, "enthalpy_of_reaction_abs_error": 0.7618027010175865 }, "010208": { "activation_energy_pred": 137.6426459470531, "activation_energy_ref": 98.35942272623652, "activation_energy_abs_error": 39.28322322081658, "enthalpy_of_reaction_pred": 64.38486988918157, "enthalpy_of_reaction_ref": 27.688936356658814, "enthalpy_of_reaction_abs_error": 36.69593353252276 }, "001974": { "activation_energy_pred": 121.1129171961802, "activation_energy_ref": 111.26449199981289, "activation_energy_abs_error": 9.848425196367316, "enthalpy_of_reaction_pred": 39.81547742706607, "enthalpy_of_reaction_ref": 40.14447593173827, "enthalpy_of_reaction_abs_error": 0.3289985046721995 }, "001148": { "activation_energy_pred": 90.00144543967326, "activation_energy_ref": 91.00143615959678, "activation_energy_abs_error": 0.9999907199235167, "enthalpy_of_reaction_pred": 18.961895923974225, "enthalpy_of_reaction_ref": 18.99674270916148, "enthalpy_of_reaction_abs_error": 0.03484678518725559 }, "008693": { "activation_energy_pred": 123.09468304098118, "activation_energy_ref": 95.95493715716293, "activation_energy_abs_error": 27.13974588381825, "enthalpy_of_reaction_pred": 37.8337115822942, "enthalpy_of_reaction_ref": 39.4968897550134, "enthalpy_of_reaction_abs_error": 1.6631781727191992 }, "009741": { "activation_energy_pred": 114.75099843309727, "activation_energy_ref": 117.89424368276377, "activation_energy_abs_error": 3.1432452496665064, "enthalpy_of_reaction_pred": -16.912569879932562, "enthalpy_of_reaction_ref": -21.64337187630008, "enthalpy_of_reaction_abs_error": 4.730801996367518 }, "006709": { "activation_energy_pred": 108.43411980284145, "activation_energy_ref": 94.26507271683658, "activation_energy_abs_error": 14.169047086004866, "enthalpy_of_reaction_pred": 88.34622055795626, "enthalpy_of_reaction_ref": 68.8714290097414, "enthalpy_of_reaction_abs_error": 19.474791548214853 }, "004862": { "activation_energy_pred": 55.24172292344156, "activation_energy_ref": 50.74288735553273, "activation_energy_abs_error": 4.498835567908827, "enthalpy_of_reaction_pred": 11.057352611271199, "enthalpy_of_reaction_ref": 8.912864750571316, "enthalpy_of_reaction_abs_error": 2.1444878606998827 }, "003049": { "activation_energy_pred": 134.1295155858097, "activation_energy_ref": 126.91683159847162, "activation_energy_abs_error": 7.212683987338096, "enthalpy_of_reaction_pred": 59.621875841752626, "enthalpy_of_reaction_ref": 58.63105490041198, "enthalpy_of_reaction_abs_error": 0.9908209413406439 }, "009573": { "activation_energy_pred": 171.37770544126397, "activation_energy_ref": 129.76277125871275, "activation_energy_abs_error": 41.614934182551224, "enthalpy_of_reaction_pred": -12.104535699705593, "enthalpy_of_reaction_ref": -8.15342319442425, "enthalpy_of_reaction_abs_error": 3.951112505281344 }, "003875": { "activation_energy_pred": 58.05673122568987, "activation_energy_ref": 43.72379624133464, "activation_energy_abs_error": 14.332934984355234, "enthalpy_of_reaction_pred": -25.290034587465925, "enthalpy_of_reaction_ref": -23.36341707385145, "enthalpy_of_reaction_abs_error": 1.9266175136144739 }, "005523": { "activation_energy_pred": 91.29634925874416, "activation_energy_ref": 59.21217621731921, "activation_energy_abs_error": 32.08417304142495, "enthalpy_of_reaction_pred": -17.84715263627004, "enthalpy_of_reaction_ref": -18.79407184018055, "enthalpy_of_reaction_abs_error": 0.946919203910511 }, "000051": { "activation_energy_pred": 92.44487264603958, "activation_energy_ref": 82.12208512006328, "activation_energy_abs_error": 10.32278752597631, "enthalpy_of_reaction_pred": 28.99458551319549, "enthalpy_of_reaction_ref": 26.46163027989678, "enthalpy_of_reaction_abs_error": 2.5329552332987078 }, "001183": { "activation_energy_pred": 125.6619706126512, "activation_energy_ref": 121.1617886199092, "activation_energy_abs_error": 4.500181992742, "enthalpy_of_reaction_pred": 114.36815730400849, "enthalpy_of_reaction_ref": 115.7186187171028, "enthalpy_of_reaction_abs_error": 1.3504614130943082 }, "002706": { "activation_energy_pred": 106.92527535284171, "activation_energy_ref": 93.36500221388997, "activation_energy_abs_error": 13.560273138951743, "enthalpy_of_reaction_pred": 59.53179557606927, "enthalpy_of_reaction_ref": 58.119731083192164, "enthalpy_of_reaction_abs_error": 1.4120644928771071 }, "011311": { "activation_energy_pred": 110.41588564764243, "activation_energy_ref": 80.68437857553363, "activation_energy_abs_error": 29.731507072108798, "enthalpy_of_reaction_pred": 51.25567116745515, "enthalpy_of_reaction_ref": 43.15952662794734, "enthalpy_of_reaction_abs_error": 8.096144539507804 }, "007274": { "activation_energy_pred": 92.17463184901862, "activation_energy_ref": 67.28185614201357, "activation_energy_abs_error": 24.892775707005057, "enthalpy_of_reaction_pred": 77.17626761461725, "enthalpy_of_reaction_ref": 53.14996491521015, "enthalpy_of_reaction_abs_error": 24.026302699407097 }, "002534": { "activation_energy_pred": 129.3552615052031, "activation_energy_ref": 103.42135917673295, "activation_energy_abs_error": 25.93390232847014, "enthalpy_of_reaction_pred": 61.434741188408225, "enthalpy_of_reaction_ref": 64.58984674642852, "enthalpy_of_reaction_abs_error": 3.1551055580202956 }, "006194": { "activation_energy_pred": 110.68612644463428, "activation_energy_ref": 70.58165788871702, "activation_energy_abs_error": 40.104468555917265, "enthalpy_of_reaction_pred": 64.64385065296665, "enthalpy_of_reaction_ref": 49.88853204561747, "enthalpy_of_reaction_abs_error": 14.755318607349182 }, "011123": { "activation_energy_pred": 137.36114511682536, "activation_energy_ref": 110.18127087809262, "activation_energy_abs_error": 27.179874238732737, "enthalpy_of_reaction_pred": 83.18912534823176, "enthalpy_of_reaction_ref": 51.411657937569544, "enthalpy_of_reaction_abs_error": 31.77746741066221 }, "008832": { "activation_energy_pred": 121.49575832529808, "activation_energy_ref": 83.9401523139386, "activation_energy_abs_error": 37.55560601135949, "enthalpy_of_reaction_pred": 59.90337667198037, "enthalpy_of_reaction_ref": 55.833551188668935, "enthalpy_of_reaction_abs_error": 4.069825483311433 }, "007046": { "activation_energy_pred": 99.7413741654891, "activation_energy_ref": 88.18976974778343, "activation_energy_abs_error": 11.551604417705676, "enthalpy_of_reaction_pred": 72.80737472951296, "enthalpy_of_reaction_ref": 49.698157161532436, "enthalpy_of_reaction_abs_error": 23.109217567980522 }, "005711": { "activation_energy_pred": 101.7681801430881, "activation_energy_ref": 77.99053032626398, "activation_energy_abs_error": 23.777649816824123, "enthalpy_of_reaction_pred": 29.771527804638026, "enthalpy_of_reaction_ref": 30.17611800780287, "enthalpy_of_reaction_abs_error": 0.40459020316484384 }, "000263": { "activation_energy_pred": 90.87972802997683, "activation_energy_ref": 85.7687624823593, "activation_energy_abs_error": 5.110965547617525, "enthalpy_of_reaction_pred": 72.8411548291333, "enthalpy_of_reaction_ref": 46.620523253513966, "enthalpy_of_reaction_abs_error": 26.220631575619336 }, "003082": { "activation_energy_pred": 114.44697753645596, "activation_energy_ref": 73.32241397548933, "activation_energy_abs_error": 41.124563560966635, "enthalpy_of_reaction_pred": 84.60788953254814, "enthalpy_of_reaction_ref": 59.788734599307645, "enthalpy_of_reaction_abs_error": 24.819154933240497 }, "002150": { "activation_energy_pred": 82.61486365456949, "activation_energy_ref": 63.04006676300196, "activation_energy_abs_error": 19.57479689156753, "enthalpy_of_reaction_pred": 45.18651326780673, "enthalpy_of_reaction_ref": 12.769697538169567, "enthalpy_of_reaction_abs_error": 32.416815729637165 }, "010495": { "activation_energy_pred": 60.151097402587766, "activation_energy_ref": 50.09101164972526, "activation_energy_abs_error": 10.060085752862506, "enthalpy_of_reaction_pred": 19.36725711953477, "enthalpy_of_reaction_ref": 20.1276423126983, "enthalpy_of_reaction_abs_error": 0.760385193163529 }, "007422": { "activation_energy_pred": 114.04161634095362, "activation_energy_ref": 114.24517983928672, "activation_energy_abs_error": 0.2035634983330965, "enthalpy_of_reaction_pred": 25.222474388196133, "enthalpy_of_reaction_ref": 25.30756371768075, "enthalpy_of_reaction_abs_error": 0.08508932948461734 }, "011547": { "activation_energy_pred": 122.48664124769857, "activation_energy_ref": 89.02454324881546, "activation_energy_abs_error": 33.46209799888311, "enthalpy_of_reaction_pred": 77.24382781385793, "enthalpy_of_reaction_ref": 79.02555420403951, "enthalpy_of_reaction_abs_error": 1.781726390181575 }, "005375": { "activation_energy_pred": 81.93926166201709, "activation_energy_ref": 48.921023478440475, "activation_energy_abs_error": 33.018238183576614, "enthalpy_of_reaction_pred": 20.493260440416634, "enthalpy_of_reaction_ref": 19.060664837888908, "enthalpy_of_reaction_abs_error": 1.4325956025277264 }, "000607": { "activation_energy_pred": 92.32101228073589, "activation_energy_ref": 69.1565848038008, "activation_energy_abs_error": 23.16442747693509, "enthalpy_of_reaction_pred": 70.71300855264417, "enthalpy_of_reaction_ref": 51.65868945769034, "enthalpy_of_reaction_abs_error": 19.054319094953826 }, "005147": { "activation_energy_pred": 86.7247757758596, "activation_energy_ref": 63.26683393213898, "activation_energy_abs_error": 23.45794184372062, "enthalpy_of_reaction_pred": -23.96135066880379, "enthalpy_of_reaction_ref": -25.352843042637687, "enthalpy_of_reaction_abs_error": 1.3914923738338985 }, "004095": { "activation_energy_pred": 106.65503455582075, "activation_energy_ref": 61.643880824616645, "activation_energy_abs_error": 45.011153731204104, "enthalpy_of_reaction_pred": 80.17143644823227, "enthalpy_of_reaction_ref": 56.09089043003041, "enthalpy_of_reaction_abs_error": 24.080546018201858 }, "000435": { "activation_energy_pred": 133.7016343238647, "activation_energy_ref": 112.01573545872816, "activation_energy_abs_error": 21.68589886513655, "enthalpy_of_reaction_pred": 94.11135756096337, "enthalpy_of_reaction_ref": 83.04765195946675, "enthalpy_of_reaction_abs_error": 11.063705601496622 }, "008658": { "activation_energy_pred": 102.78158313193126, "activation_energy_ref": 86.67488343143486, "activation_energy_abs_error": 16.106699700496392, "enthalpy_of_reaction_pred": 90.73334759825957, "enthalpy_of_reaction_ref": 68.13966212639934, "enthalpy_of_reaction_abs_error": 22.593685471860226 }, "002362": { "activation_energy_pred": 102.24110153788934, "activation_energy_ref": 82.72359409349156, "activation_energy_abs_error": 19.51750744439778, "enthalpy_of_reaction_pred": 24.321671731479, "enthalpy_of_reaction_ref": 27.192554920038674, "enthalpy_of_reaction_abs_error": 2.8708831885596737 }, "007610": { "activation_energy_pred": 108.72688066627597, "activation_energy_ref": 72.39754831508617, "activation_energy_abs_error": 36.329332351189805, "enthalpy_of_reaction_pred": 52.08891362490249, "enthalpy_of_reaction_ref": 26.90450718588545, "enthalpy_of_reaction_abs_error": 25.18440643901704 }, "011775": { "activation_energy_pred": 109.13224186180742, "activation_energy_ref": 105.36468830122612, "activation_energy_abs_error": 3.767553560581291, "enthalpy_of_reaction_pred": 101.40785908041289, "enthalpy_of_reaction_ref": 87.52668935875408, "enthalpy_of_reaction_abs_error": 13.881169721658807 }, "003076": { "activation_energy_pred": 140.36757398361806, "activation_energy_ref": 121.86007825055276, "activation_energy_abs_error": 18.507495733065298, "enthalpy_of_reaction_pred": 103.20946439384716, "enthalpy_of_reaction_ref": 101.7375398487493, "enthalpy_of_reaction_abs_error": 1.4719245450978633 }, "010461": { "activation_energy_pred": 94.60679902217817, "activation_energy_ref": 59.900914903118974, "activation_energy_abs_error": 34.70588411905919, "enthalpy_of_reaction_pred": 22.15974535534042, "enthalpy_of_reaction_ref": 21.4210250719334, "enthalpy_of_reaction_abs_error": 0.7387202834070195 }, "006504": { "activation_energy_pred": 79.74355518628727, "activation_energy_ref": 57.863434825325385, "activation_energy_abs_error": 21.880120360961882, "enthalpy_of_reaction_pred": 56.840647639124654, "enthalpy_of_reaction_ref": 30.085905931366142, "enthalpy_of_reaction_abs_error": 26.754741707758512 }, "002998": { "activation_energy_pred": 118.08396826297394, "activation_energy_ref": 117.44266755046556, "activation_energy_abs_error": 0.6413007125083823, "enthalpy_of_reaction_pred": 25.132394122541882, "enthalpy_of_reaction_ref": 25.876241773192305, "enthalpy_of_reaction_abs_error": 0.743847650650423 }, "005381": { "activation_energy_pred": 88.23362022585934, "activation_energy_ref": 89.59463458115351, "activation_energy_abs_error": 1.3610143552941736, "enthalpy_of_reaction_pred": 74.90174090638175, "enthalpy_of_reaction_ref": 70.1234699403285, "enthalpy_of_reaction_abs_error": 4.778270966053242 }, "004253": { "activation_energy_pred": 90.85720796356327, "activation_energy_ref": 73.51541542584891, "activation_energy_abs_error": 17.341792537714355, "enthalpy_of_reaction_pred": 37.02298919126042, "enthalpy_of_reaction_ref": 51.67369082415826, "enthalpy_of_reaction_abs_error": 14.650701632897835 }, "001721": { "activation_energy_pred": 109.24484219390433, "activation_energy_ref": 82.27235662800376, "activation_energy_abs_error": 26.97248556590057, "enthalpy_of_reaction_pred": 18.759215326223057, "enthalpy_of_reaction_ref": 18.354652699432336, "enthalpy_of_reaction_abs_error": 0.40456262679072097 }, "004061": { "activation_energy_pred": 73.392896456382, "activation_energy_ref": 40.84533364485833, "activation_energy_abs_error": 32.547562811523676, "enthalpy_of_reaction_pred": 38.98223496961873, "enthalpy_of_reaction_ref": 33.93667402834399, "enthalpy_of_reaction_abs_error": 5.0455609412747435 }, "001513": { "activation_energy_pred": 106.50865412410349, "activation_energy_ref": 80.06560217350489, "activation_energy_abs_error": 26.4430519505986, "enthalpy_of_reaction_pred": 95.0121602177096, "enthalpy_of_reaction_ref": 78.30719406015123, "enthalpy_of_reaction_abs_error": 16.704966157558374 }, "003244": { "activation_energy_pred": 109.33492245955858, "activation_energy_ref": 86.31923002537224, "activation_energy_abs_error": 23.01569243418635, "enthalpy_of_reaction_pred": 88.76284178669448, "enthalpy_of_reaction_ref": 65.5313266607991, "enthalpy_of_reaction_abs_error": 23.231515125895385 }, "002396": { "activation_energy_pred": 77.2663478802715, "activation_energy_ref": 59.19108581295586, "activation_energy_abs_error": 18.075262067315634, "enthalpy_of_reaction_pred": 28.30772348746541, "enthalpy_of_reaction_ref": 27.597500574076548, "enthalpy_of_reaction_abs_error": 0.7102229133888613 }, "010653": { "activation_energy_pred": 103.50222525731078, "activation_energy_ref": 92.28495114445104, "activation_energy_abs_error": 11.21727411285974, "enthalpy_of_reaction_pred": 86.61217544376268, "enthalpy_of_reaction_ref": 79.66775773023255, "enthalpy_of_reaction_abs_error": 6.944417713530129 }, "011781": { "activation_energy_pred": 97.89472871919861, "activation_energy_ref": 95.38364928981173, "activation_energy_abs_error": 2.511079429386882, "enthalpy_of_reaction_pred": 99.15585243862006, "enthalpy_of_reaction_ref": 75.50536197653855, "enthalpy_of_reaction_abs_error": 23.650490462081507 }, "006736": { "activation_energy_pred": 110.28076524910284, "activation_energy_ref": 89.4784707845829, "activation_energy_abs_error": 20.802294464519946, "enthalpy_of_reaction_pred": 96.04808327290812, "enthalpy_of_reaction_ref": 65.09944974444807, "enthalpy_of_reaction_abs_error": 30.94863352846005 }, "000899": { "activation_energy_pred": 142.6083205922332, "activation_energy_ref": 124.46866553570726, "activation_energy_abs_error": 18.139655056525953, "enthalpy_of_reaction_pred": 80.80199830792844, "enthalpy_of_reaction_ref": 83.58281718249782, "enthalpy_of_reaction_abs_error": 2.780818874569377 }, "004405": { "activation_energy_pred": 110.86628697600099, "activation_energy_ref": 82.17578543355921, "activation_energy_abs_error": 28.69050154244178, "enthalpy_of_reaction_pred": -2.2745267082063947, "enthalpy_of_reaction_ref": -3.0136290108202957, "enthalpy_of_reaction_abs_error": 0.739102302613901 }, "001177": { "activation_energy_pred": 86.2293343146448, "activation_energy_ref": 77.87972985295346, "activation_energy_abs_error": 8.349604461691342, "enthalpy_of_reaction_pred": 39.72539716141182, "enthalpy_of_reaction_ref": 39.14108857040992, "enthalpy_of_reaction_abs_error": 0.5843085910018999 }, "003620": { "activation_energy_pred": 54.5999010305095, "activation_energy_ref": 87.85303217489854, "activation_energy_abs_error": 33.253131144389044, "enthalpy_of_reaction_pred": 6.046637833234854, "enthalpy_of_reaction_ref": 9.226122802414466, "enthalpy_of_reaction_abs_error": 3.1794849691796117 }, "006352": { "activation_energy_pred": 79.78859531908529, "activation_energy_ref": 75.84911968593951, "activation_energy_abs_error": 3.9394756331457756, "enthalpy_of_reaction_pred": 29.388686675520148, "enthalpy_of_reaction_ref": 30.30175085927476, "enthalpy_of_reaction_abs_error": 0.9130641837546136 }, "007280": { "activation_energy_pred": 100.05665509533719, "activation_energy_ref": 119.47559762001038, "activation_energy_abs_error": 19.418942524673184, "enthalpy_of_reaction_pred": 32.49645584123209, "enthalpy_of_reaction_ref": 31.777380811894545, "enthalpy_of_reaction_abs_error": 0.7190750293375459 }, "010237": { "activation_energy_pred": 94.404118424427, "activation_energy_ref": 93.65550871830783, "activation_energy_abs_error": 0.7486097061191685, "enthalpy_of_reaction_pred": 82.58108355494915, "enthalpy_of_reaction_ref": 76.96590038956492, "enthalpy_of_reaction_abs_error": 5.615183165384224 }, "009128": { "activation_energy_pred": 120.52739546934026, "activation_energy_ref": 108.63606531309779, "activation_energy_abs_error": 11.891330156242475, "enthalpy_of_reaction_pred": 75.56608286572737, "enthalpy_of_reaction_ref": 57.87186133596697, "enthalpy_of_reaction_abs_error": 17.694221529760398 }, "010839": { "activation_energy_pred": 118.88343062080094, "activation_energy_ref": 91.33775750556379, "activation_energy_abs_error": 27.54567311523715, "enthalpy_of_reaction_pred": 15.764046492637135, "enthalpy_of_reaction_ref": 6.3885374265373684, "enthalpy_of_reaction_abs_error": 9.375509066099767 }, "003412": { "activation_energy_pred": 121.3606379267876, "activation_energy_ref": 104.72277863771887, "activation_energy_abs_error": 16.63785928906873, "enthalpy_of_reaction_pred": 19.885218647134025, "enthalpy_of_reaction_ref": 21.633369877614314, "enthalpy_of_reaction_abs_error": 1.748151230480289 }, "006160": { "activation_energy_pred": 120.24589463911252, "activation_energy_ref": 97.27865905707586, "activation_energy_abs_error": 22.967235582036665, "enthalpy_of_reaction_pred": 18.894335724733537, "enthalpy_of_reaction_ref": 17.60190459835576, "enthalpy_of_reaction_abs_error": 1.2924311263777781 }, "009914": { "activation_energy_pred": 64.79023108468391, "activation_energy_ref": 45.391147462272784, "activation_energy_abs_error": 19.399083622411126, "enthalpy_of_reaction_pred": -48.598303330130875, "enthalpy_of_reaction_ref": -44.775317656312836, "enthalpy_of_reaction_abs_error": 3.8229856738180388 }, "010005": { "activation_energy_pred": 105.10114997296478, "activation_energy_ref": 90.82048019242939, "activation_energy_abs_error": 14.28066978053539, "enthalpy_of_reaction_pred": 12.138315799325937, "enthalpy_of_reaction_ref": 11.265372833382571, "enthalpy_of_reaction_abs_error": 0.8729429659433663 }, "004637": { "activation_energy_pred": 159.4983704057522, "activation_energy_ref": 151.101356397965, "activation_energy_abs_error": 8.39701400778722, "enthalpy_of_reaction_pred": 59.37415511114523, "enthalpy_of_reaction_ref": 63.240927518229, "enthalpy_of_reaction_abs_error": 3.866772407083772 }, "000297": { "activation_energy_pred": 132.55311093656928, "activation_energy_ref": 130.0296463847044, "activation_energy_abs_error": 2.5234645518648904, "enthalpy_of_reaction_pred": 113.11829361779382, "enthalpy_of_reaction_ref": 36.91285139261163, "enthalpy_of_reaction_abs_error": 76.2054422251822 }, "001345": { "activation_energy_pred": 86.96123647326021, "activation_energy_ref": 75.13226173687144, "activation_energy_abs_error": 11.828974736388773, "enthalpy_of_reaction_pred": 48.75594379505492, "enthalpy_of_reaction_ref": 36.3103939385328, "enthalpy_of_reaction_abs_error": 12.44554985652212 }, "001719": { "activation_energy_pred": 102.82662326475838, "activation_energy_ref": 82.07632531100535, "activation_energy_abs_error": 20.750297953753034, "enthalpy_of_reaction_pred": 92.94031410725438, "enthalpy_of_reaction_ref": 55.94414583884645, "enthalpy_of_reaction_abs_error": 36.99616826840793 }, "009574": { "activation_energy_pred": 97.70330815465422, "activation_energy_ref": 107.6273589306802, "activation_energy_abs_error": 9.924050776025979, "enthalpy_of_reaction_pred": 13.275579153443687, "enthalpy_of_reaction_ref": 16.959573876083596, "enthalpy_of_reaction_abs_error": 3.683994722639909 }, "010459": { "activation_energy_pred": 88.68402155424701, "activation_energy_ref": 76.59895419789245, "activation_energy_abs_error": 12.085067356354557, "enthalpy_of_reaction_pred": 48.03530166967539, "enthalpy_of_reaction_ref": 40.8567494849849, "enthalpy_of_reaction_abs_error": 7.1785521846904885 }, "003872": { "activation_energy_pred": 46.01975572525407, "activation_energy_ref": 37.66356134295347, "activation_energy_abs_error": 8.3561943823006, "enthalpy_of_reaction_pred": -25.52649528486654, "enthalpy_of_reaction_ref": -24.265333207615186, "enthalpy_of_reaction_abs_error": 1.261162077251356 }, "008694": { "activation_energy_pred": 68.2358012466575, "activation_energy_ref": 57.80585449535283, "activation_energy_abs_error": 10.42994675130467, "enthalpy_of_reaction_pred": 27.83480209269328, "enthalpy_of_reaction_ref": 29.66950741407345, "enthalpy_of_reaction_abs_error": 1.83470532138017 }, "009746": { "activation_energy_pred": 88.89796218520496, "activation_energy_ref": 61.05787685664836, "activation_energy_abs_error": 27.840085328556597, "enthalpy_of_reaction_pred": 56.874427738745, "enthalpy_of_reaction_ref": 45.69161837748834, "enthalpy_of_reaction_abs_error": 11.182809361256659 }, "004059": { "activation_energy_pred": 90.62074726619176, "activation_energy_ref": 70.0668625010585, "activation_energy_abs_error": 20.55388476513326, "enthalpy_of_reaction_pred": 38.98223496961873, "enthalpy_of_reaction_ref": 41.99172432316118, "enthalpy_of_reaction_abs_error": 3.009489353542449 }, "004865": { "activation_energy_pred": 117.05930524095311, "activation_energy_ref": 100.08936525392346, "activation_energy_abs_error": 16.969939987029647, "enthalpy_of_reaction_pred": 15.06592443367117, "enthalpy_of_reaction_ref": 13.897252077062149, "enthalpy_of_reaction_abs_error": 1.1686723566090222 }, "009322": { "activation_energy_pred": 112.35261135958717, "activation_energy_ref": 104.1725275227509, "activation_energy_abs_error": 8.180083836836275, "enthalpy_of_reaction_pred": 65.93875447200844, "enthalpy_of_reaction_ref": 41.685136759479064, "enthalpy_of_reaction_abs_error": 24.253617712529376 }, "003618": { "activation_energy_pred": 110.50596591329668, "activation_energy_ref": 91.75326841065544, "activation_energy_abs_error": 18.75269750264124, "enthalpy_of_reaction_pred": 103.7949861207162, "enthalpy_of_reaction_ref": 64.71524371701526, "enthalpy_of_reaction_abs_error": 39.07974240370095 }, "001973": { "activation_energy_pred": 91.7017104542465, "activation_energy_ref": 92.53252477000933, "activation_energy_abs_error": 0.8308143157628365, "enthalpy_of_reaction_pred": 40.31091888828087, "enthalpy_of_reaction_ref": 40.70725000184029, "enthalpy_of_reaction_abs_error": 0.39633111355942674 }, "009110": { "activation_energy_pred": 169.62114026065683, "activation_energy_ref": 124.86129650499788, "activation_energy_abs_error": 44.75984375565895, "enthalpy_of_reaction_pred": 8.24234430899378, "enthalpy_of_reaction_ref": 8.504245091491612, "enthalpy_of_reaction_abs_error": 0.26190078249783255 }, "006964": { "activation_energy_pred": 62.80846523991204, "activation_energy_ref": 42.153524811321404, "activation_energy_abs_error": 20.654940428590635, "enthalpy_of_reaction_pred": 29.546327140473295, "enthalpy_of_reaction_ref": 16.61799902099301, "enthalpy_of_reaction_abs_error": 12.928328119480284 }, "010801": { "activation_energy_pred": 103.84002625357243, "activation_energy_ref": 83.71080382188666, "activation_energy_abs_error": 20.129222431685776, "enthalpy_of_reaction_pred": 54.948962060007034, "enthalpy_of_reaction_ref": 57.44252206780948, "enthalpy_of_reaction_abs_error": 2.4935600078024436 }, "006158": { "activation_energy_pred": 124.89628835444455, "activation_energy_ref": 117.67589229388977, "activation_energy_abs_error": 7.220396060554776, "enthalpy_of_reaction_pred": 43.83530928273103, "enthalpy_of_reaction_ref": 43.932098693883745, "enthalpy_of_reaction_abs_error": 0.096789411152713 }, "008204": { "activation_energy_pred": 68.97896343845059, "activation_energy_ref": 65.76682813398656, "activation_energy_abs_error": 3.2121353044640273, "enthalpy_of_reaction_pred": 23.555989473272348, "enthalpy_of_reaction_ref": 25.072353973577265, "enthalpy_of_reaction_abs_error": 1.5163645003049169 }, "011329": { "activation_energy_pred": 75.17198170340271, "activation_energy_ref": 53.42259863266372, "activation_energy_abs_error": 21.749383070738986, "enthalpy_of_reaction_pred": 48.215462201013, "enthalpy_of_reaction_ref": 42.395662196940975, "enthalpy_of_reaction_abs_error": 5.819800004072022 }, "000855": { "activation_energy_pred": 96.56604480056558, "activation_energy_ref": 73.22233732495806, "activation_energy_abs_error": 23.343707475607516, "enthalpy_of_reaction_pred": 83.60574657696998, "enthalpy_of_reaction_ref": 68.76731866569025, "enthalpy_of_reaction_abs_error": 14.838427911279723 }, "001987": { "activation_energy_pred": 101.0362779845018, "activation_energy_ref": 86.51142437304952, "activation_energy_abs_error": 14.524853611452272, "enthalpy_of_reaction_pred": 24.817113192664692, "enthalpy_of_reaction_ref": 21.956880304351216, "enthalpy_of_reaction_abs_error": 2.860232888313476 }, "000069": { "activation_energy_pred": 122.08128005219623, "activation_energy_ref": 100.86775207339088, "activation_energy_abs_error": 21.21352797880536, "enthalpy_of_reaction_pred": 67.94304038322298, "enthalpy_of_reaction_ref": 38.08528032459435, "enthalpy_of_reaction_abs_error": 29.857760058628628 }, "005729": { "activation_energy_pred": 105.83305213158019, "activation_energy_ref": 83.9008775013499, "activation_energy_abs_error": 21.932174630230293, "enthalpy_of_reaction_pred": 4.706693881365936, "enthalpy_of_reaction_ref": 4.485682849830482, "enthalpy_of_reaction_abs_error": 0.2210110315354541 }, "001389": { "activation_energy_pred": 116.38370324842981, "activation_energy_ref": 103.73748714302201, "activation_energy_abs_error": 12.646216105407802, "enthalpy_of_reaction_pred": 32.69913643898326, "enthalpy_of_reaction_ref": 30.674159520684043, "enthalpy_of_reaction_abs_error": 2.0249769182992168 }, "011927": { "activation_energy_pred": 71.25349014665699, "activation_energy_ref": 74.9545105859288, "activation_energy_abs_error": 3.701020439271815, "enthalpy_of_reaction_pred": 18.567794761649566, "enthalpy_of_reaction_ref": 19.321017316891812, "enthalpy_of_reaction_abs_error": 0.753222555242246 }, "006990": { "activation_energy_pred": 156.15414054266876, "activation_energy_ref": 109.68369221614557, "activation_energy_abs_error": 46.47044832652318, "enthalpy_of_reaction_pred": 35.91950593676302, "enthalpy_of_reaction_ref": 34.7035211372131, "enthalpy_of_reaction_abs_error": 1.215984799549915 }, "007842": { "activation_energy_pred": 109.17728199463454, "activation_energy_ref": 85.2421229792526, "activation_energy_abs_error": 23.93515901538194, "enthalpy_of_reaction_pred": 92.73763350947411, "enthalpy_of_reaction_ref": 54.02968421991682, "enthalpy_of_reaction_abs_error": 38.70794928955729 }, "008036": { "activation_energy_pred": 126.5852933357819, "activation_energy_ref": 125.37761479540495, "activation_energy_abs_error": 1.2076785403769463, "enthalpy_of_reaction_pred": 12.543676994828274, "enthalpy_of_reaction_ref": 15.328778029914247, "enthalpy_of_reaction_abs_error": 2.7851010350859724 }, "008452": { "activation_energy_pred": 130.54882502535474, "activation_energy_ref": 133.36178952924092, "activation_energy_abs_error": 2.812964503886178, "enthalpy_of_reaction_pred": 38.57687377408729, "enthalpy_of_reaction_ref": 36.451654599106405, "enthalpy_of_reaction_abs_error": 2.1252191749808844 }, "002168": { "activation_energy_pred": 79.33819399075583, "activation_energy_ref": 47.069791468791664, "activation_energy_abs_error": 32.26840252196416, "enthalpy_of_reaction_pred": 17.227850809809752, "enthalpy_of_reaction_ref": 15.204246834065998, "enthalpy_of_reaction_abs_error": 2.023603975743754 }, "009580": { "activation_energy_pred": 99.59499373377184, "activation_energy_ref": 93.0683400928101, "activation_energy_abs_error": 6.52665364096174, "enthalpy_of_reaction_pred": 58.55217268690467, "enthalpy_of_reaction_ref": 40.997443316242425, "enthalpy_of_reaction_abs_error": 17.554729370662244 }, "003886": { "activation_energy_pred": 102.9392235968553, "activation_energy_ref": 89.07717842786224, "activation_energy_abs_error": 13.862045168993063, "enthalpy_of_reaction_pred": 12.1608358657395, "enthalpy_of_reaction_ref": 11.129890279844403, "enthalpy_of_reaction_abs_error": 1.0309455858950969 }, "002954": { "activation_energy_pred": 99.02073204010958, "activation_energy_ref": 86.25201366021065, "activation_energy_abs_error": 12.768718379898928, "enthalpy_of_reaction_pred": 14.412842507532332, "enthalpy_of_reaction_ref": 15.830932616285281, "enthalpy_of_reaction_abs_error": 1.4180901087529492 }, "003288": { "activation_energy_pred": 139.2415706627071, "activation_energy_ref": 134.80753591301618, "activation_energy_abs_error": 4.434034749690909, "enthalpy_of_reaction_pred": 54.88140186073724, "enthalpy_of_reaction_ref": 65.55627103996812, "enthalpy_of_reaction_abs_error": 10.674869179230882 }, "008660": { "activation_energy_pred": 104.78586904311669, "activation_energy_ref": 102.5963716856204, "activation_energy_abs_error": 2.1894973574962933, "enthalpy_of_reaction_pred": 24.231591465795645, "enthalpy_of_reaction_ref": 25.513711742009036, "enthalpy_of_reaction_abs_error": 1.2821202762133908 }, "007628": { "activation_energy_pred": 66.68191666380153, "activation_energy_ref": 61.66152356661041, "activation_energy_abs_error": 5.020393097191118, "enthalpy_of_reaction_pred": -16.94634997958201, "enthalpy_of_reaction_ref": -14.26739731192356, "enthalpy_of_reaction_abs_error": 2.67895266765845 }, "005943": { "activation_energy_pred": 138.7461292015214, "activation_energy_ref": 108.13874970312463, "activation_energy_abs_error": 30.607379498396767, "enthalpy_of_reaction_pred": -0.8895426235103514, "enthalpy_of_reaction_ref": -2.250309948285576, "enthalpy_of_reaction_abs_error": 1.3607673247752246 }, "004891": { "activation_energy_pred": 126.42765287085786, "activation_energy_ref": 112.69167753253714, "activation_energy_abs_error": 13.735975338320713, "enthalpy_of_reaction_pred": 26.641238572541624, "enthalpy_of_reaction_ref": 25.775280459813075, "enthalpy_of_reaction_abs_error": 0.8659581127285492 }, "007889": { "activation_energy_pred": 109.35744252597215, "activation_energy_ref": 88.86519738935749, "activation_energy_abs_error": 20.492245136614656, "enthalpy_of_reaction_pred": 12.453596729174023, "enthalpy_of_reaction_ref": 14.315169543697266, "enthalpy_of_reaction_abs_error": 1.8615728145232424 }, "003415": { "activation_energy_pred": 92.3097522475291, "activation_energy_ref": 58.76327597361524, "activation_energy_abs_error": 33.54647627391387, "enthalpy_of_reaction_pred": 25.177434255369008, "enthalpy_of_reaction_ref": 28.01764858578099, "enthalpy_of_reaction_abs_error": 2.840214330411982 }, "009913": { "activation_energy_pred": 60.353778000338934, "activation_energy_ref": 70.72185040274053, "activation_energy_abs_error": 10.368072402401594, "enthalpy_of_reaction_pred": 35.153823678556364, "enthalpy_of_reaction_ref": 11.196832235058537, "enthalpy_of_reaction_abs_error": 23.956991443497827 }, "006167": { "activation_energy_pred": 94.26899802591652, "activation_energy_ref": 69.7351042155351, "activation_energy_abs_error": 24.533893810381414, "enthalpy_of_reaction_pred": 64.08084899254027, "enthalpy_of_reaction_ref": 66.63795695980662, "enthalpy_of_reaction_abs_error": 2.5571079672663473 }, "010002": { "activation_energy_pred": 106.38479375879979, "activation_energy_ref": 88.16665455867769, "activation_energy_abs_error": 18.218139200122096, "enthalpy_of_reaction_pred": 52.53931495329016, "enthalpy_of_reaction_ref": 40.081732955994084, "enthalpy_of_reaction_abs_error": 12.457581997296074 }, "004630": { "activation_energy_pred": 96.1832036714186, "activation_energy_ref": 72.96662032103632, "activation_energy_abs_error": 23.21658335038228, "enthalpy_of_reaction_pred": 46.12109602414421, "enthalpy_of_reaction_ref": 49.422031103022164, "enthalpy_of_reaction_abs_error": 3.3009350788779557 }, "000290": { "activation_energy_pred": 82.88510445159045, "activation_energy_ref": 79.16674452080042, "activation_energy_abs_error": 3.7183599307900295, "enthalpy_of_reaction_pred": -23.30826874266495, "enthalpy_of_reaction_ref": -22.782538979576202, "enthalpy_of_reaction_abs_error": 0.5257297630887479 }, "001342": { "activation_energy_pred": 95.73280234308913, "activation_energy_ref": 69.39519947688677, "activation_energy_abs_error": 26.33760286620236, "enthalpy_of_reaction_pred": 71.74893160787178, "enthalpy_of_reaction_ref": 54.554270574852126, "enthalpy_of_reaction_abs_error": 17.194661033019656 }, "004402": { "activation_energy_pred": 96.80250549793709, "activation_energy_ref": 62.61003510095179, "activation_energy_abs_error": 34.1924703969853, "enthalpy_of_reaction_pred": 102.19606140506221, "enthalpy_of_reaction_ref": 45.823019484087126, "enthalpy_of_reaction_abs_error": 56.37304192097508 }, "001170": { "activation_energy_pred": 102.6915028662479, "activation_energy_ref": 81.79376376656, "activation_energy_abs_error": 20.897739099687897, "enthalpy_of_reaction_pred": 78.05455020492082, "enthalpy_of_reaction_ref": 55.997297269903356, "enthalpy_of_reaction_abs_error": 22.05725293501746 }, "003627": { "activation_energy_pred": 92.87275390798459, "activation_energy_ref": 65.0728233261616, "activation_energy_abs_error": 27.79993058182299, "enthalpy_of_reaction_pred": -22.632666750141652, "enthalpy_of_reaction_ref": -22.589069407171337, "enthalpy_of_reaction_abs_error": 0.04359734297031537 }, "006355": { "activation_energy_pred": 89.78750480868621, "activation_energy_ref": 71.74071227255627, "activation_energy_abs_error": 18.046792536129942, "enthalpy_of_reaction_pred": 10.96727234555874, "enthalpy_of_reaction_ref": 13.306776978773996, "enthalpy_of_reaction_abs_error": 2.339504633215256 }, "010230": { "activation_energy_pred": 177.57072370621609, "activation_energy_ref": 133.57944846147439, "activation_energy_abs_error": 43.9912752447417, "enthalpy_of_reaction_pred": 79.11299332656199, "enthalpy_of_reaction_ref": 73.66305961451144, "enthalpy_of_reaction_abs_error": 5.4499337120505515 }, "007287": { "activation_energy_pred": 81.5676805661351, "activation_energy_ref": 75.62196722591761, "activation_energy_abs_error": 5.94571334021748, "enthalpy_of_reaction_pred": 11.55279407245689, "enthalpy_of_reaction_ref": 13.045808787515853, "enthalpy_of_reaction_abs_error": 1.4930147150589619 }, "004066": { "activation_energy_pred": 94.89955988561269, "activation_energy_ref": 93.27950292173773, "activation_energy_abs_error": 1.6200569638749585, "enthalpy_of_reaction_pred": 116.85662464320194, "enthalpy_of_reaction_ref": 83.93839346774621, "enthalpy_of_reaction_abs_error": 32.91823117545573 }, "001514": { "activation_energy_pred": 90.06900563894305, "activation_energy_ref": 69.9080541661242, "activation_energy_abs_error": 20.16095147281885, "enthalpy_of_reaction_pred": -25.244994454609696, "enthalpy_of_reaction_ref": -23.482812732312595, "enthalpy_of_reaction_abs_error": 1.7621817222971004 }, "005988": { "activation_energy_pred": 123.01586280850461, "activation_energy_ref": 105.34884607212734, "activation_energy_abs_error": 17.667016736377263, "enthalpy_of_reaction_pred": 139.2415706627071, "enthalpy_of_reaction_ref": 96.30890450807055, "enthalpy_of_reaction_abs_error": 42.932666154636536 }, "003243": { "activation_energy_pred": 133.75793448992772, "activation_energy_ref": 119.32967500347877, "activation_energy_abs_error": 14.428259486448951, "enthalpy_of_reaction_pred": 20.301839875843143, "enthalpy_of_reaction_ref": 21.59490455230116, "enthalpy_of_reaction_abs_error": 1.293064676458016 }, "002391": { "activation_energy_pred": 85.47491208964493, "activation_energy_ref": 91.07904213594156, "activation_energy_abs_error": 5.604130046296632, "enthalpy_of_reaction_pred": 52.8208157834888, "enthalpy_of_reaction_ref": 52.279659632826224, "enthalpy_of_reaction_abs_error": 0.541156150662573 }, "009779": { "activation_energy_pred": 97.21912672667531, "activation_energy_ref": 95.07829685305478, "activation_energy_abs_error": 2.1408298736205325, "enthalpy_of_reaction_pred": -3.974791722779628, "enthalpy_of_reaction_ref": -1.2504078372439835, "enthalpy_of_reaction_abs_error": 2.7243838855356444 }, "010654": { "activation_energy_pred": 93.86363683038508, "activation_energy_ref": 85.01359150453936, "activation_energy_abs_error": 8.850045325845713, "enthalpy_of_reaction_pred": 89.31458341394318, "enthalpy_of_reaction_ref": 73.94666690353188, "enthalpy_of_reaction_abs_error": 15.367916510411305 }, "006731": { "activation_energy_pred": 154.12733456504066, "activation_energy_ref": 137.2744459968235, "activation_energy_abs_error": 16.852888568217168, "enthalpy_of_reaction_pred": 26.596198439685395, "enthalpy_of_reaction_ref": 26.90635959384963, "enthalpy_of_reaction_abs_error": 0.3101611541642342 }, "011786": { "activation_energy_pred": 79.54087458847789, "activation_energy_ref": 53.47703413624549, "activation_energy_abs_error": 26.063840452232398, "enthalpy_of_reaction_pred": 7.409101851517335, "enthalpy_of_reaction_ref": 7.9883017380198, "enthalpy_of_reaction_abs_error": 0.5791998865024652 }, "003071": { "activation_energy_pred": 98.43521031321143, "activation_energy_ref": 62.55771794368047, "activation_energy_abs_error": 35.877492369530955, "enthalpy_of_reaction_pred": 22.317385820264462, "enthalpy_of_reaction_ref": 21.518922193878097, "enthalpy_of_reaction_abs_error": 0.7984636263863649 }, "008499": { "activation_energy_pred": 135.66088010225212, "activation_energy_ref": 125.86265042194282, "activation_energy_abs_error": 9.798229680309305, "enthalpy_of_reaction_pred": 50.12966784654418, "enthalpy_of_reaction_ref": 48.77686002192786, "enthalpy_of_reaction_abs_error": 1.3528078246163204 }, "010466": { "activation_energy_pred": 117.3070259715605, "activation_energy_ref": 102.89265052395058, "activation_energy_abs_error": 14.414375447609928, "enthalpy_of_reaction_pred": 70.84812895115465, "enthalpy_of_reaction_ref": 65.02283021295443, "enthalpy_of_reaction_abs_error": 5.8252987382002175 }, "006503": { "activation_energy_pred": 86.92745637363987, "activation_energy_ref": 60.86752167646773, "activation_energy_abs_error": 26.05993469717214, "enthalpy_of_reaction_pred": 47.314659544295864, "enthalpy_of_reaction_ref": 9.90820888397866, "enthalpy_of_reaction_abs_error": 37.406450660317205 }, "005386": { "activation_energy_pred": 144.54504630417796, "activation_energy_ref": 121.30241455472424, "activation_energy_abs_error": 23.24263174945372, "enthalpy_of_reaction_pred": 110.29202528233873, "enthalpy_of_reaction_ref": 107.8490589610301, "enthalpy_of_reaction_abs_error": 2.4429663213086314 }, "004254": { "activation_energy_pred": 79.67599498701748, "activation_energy_ref": 63.85828411736293, "activation_energy_abs_error": 15.817710869654547, "enthalpy_of_reaction_pred": -5.945297534373822, "enthalpy_of_reaction_ref": -5.729697746282909, "enthalpy_of_reaction_abs_error": 0.21559978809091263 }, "001726": { "activation_energy_pred": 116.56386377976742, "activation_energy_ref": 89.46395812244737, "activation_energy_abs_error": 27.09990565732005, "enthalpy_of_reaction_pred": 93.27811510351603, "enthalpy_of_reaction_ref": 86.29504474429996, "enthalpy_of_reaction_abs_error": 6.983070359216072 }, "005140": { "activation_energy_pred": 99.78641429831623, "activation_energy_ref": 68.80238094454398, "activation_energy_abs_error": 30.984033353772247, "enthalpy_of_reaction_pred": 69.86850606196094, "enthalpy_of_reaction_ref": 48.03846067743143, "enthalpy_of_reaction_abs_error": 21.830045384529512 }, "004092": { "activation_energy_pred": 42.69804592858418, "activation_energy_ref": 36.46263795980485, "activation_energy_abs_error": 6.235407968779327, "enthalpy_of_reaction_pred": -6.01285773361451, "enthalpy_of_reaction_ref": -7.328321747598238, "enthalpy_of_reaction_abs_error": 1.3154640139837284 }, "000432": { "activation_energy_pred": 88.84166201917105, "activation_energy_ref": 68.2984508202062, "activation_energy_abs_error": 20.543211198964855, "enthalpy_of_reaction_pred": 69.04652363769128, "enthalpy_of_reaction_ref": 51.08894200055511, "enthalpy_of_reaction_abs_error": 17.957581637136173 }, "002365": { "activation_energy_pred": 84.20252833703125, "activation_energy_ref": 63.57280685023579, "activation_energy_abs_error": 20.62972148679546, "enthalpy_of_reaction_pred": 58.51839258726977, "enthalpy_of_reaction_ref": 39.46623089823697, "enthalpy_of_reaction_abs_error": 19.0521616890328 }, "007617": { "activation_energy_pred": 107.87111814238597, "activation_energy_ref": 84.29062914350652, "activation_energy_abs_error": 23.580488998879446, "enthalpy_of_reaction_pred": 91.3864295243693, "enthalpy_of_reaction_ref": 52.33964470450883, "enthalpy_of_reaction_abs_error": 39.04678481986048 }, "011772": { "activation_energy_pred": 82.6711638206325, "activation_energy_ref": 66.01225115917623, "activation_energy_abs_error": 16.65891266145627, "enthalpy_of_reaction_pred": 17.16029061053996, "enthalpy_of_reaction_ref": 18.66969193686964, "enthalpy_of_reaction_abs_error": 1.5094013263296802 }, "003085": { "activation_energy_pred": 175.8366785920225, "activation_energy_ref": 132.115029278968, "activation_energy_abs_error": 43.72164931305451, "enthalpy_of_reaction_pred": 178.44900629651966, "enthalpy_of_reaction_ref": 110.8480089570221, "enthalpy_of_reaction_abs_error": 67.60099733949755 }, "002157": { "activation_energy_pred": 110.82124684314476, "activation_energy_ref": 95.88527632894693, "activation_energy_abs_error": 14.935970514197834, "enthalpy_of_reaction_pred": 108.18639907223405, "enthalpy_of_reaction_ref": 87.22818593660486, "enthalpy_of_reaction_abs_error": 20.958213135629194 }, "007425": { "activation_energy_pred": 97.14030649419874, "activation_energy_ref": 103.2723382950062, "activation_energy_abs_error": 6.132031800807454, "enthalpy_of_reaction_pred": 1.3286839186621364, "enthalpy_of_reaction_ref": 1.0840995721810032, "enthalpy_of_reaction_abs_error": 0.24458434648113325 }, "010492": { "activation_energy_pred": 79.18055352583178, "activation_energy_ref": 76.76917071730713, "activation_energy_abs_error": 2.4113828085246496, "enthalpy_of_reaction_pred": 48.84602406073827, "enthalpy_of_reaction_ref": 46.80695486813784, "enthalpy_of_reaction_abs_error": 2.0390691926004365 }, "011540": { "activation_energy_pred": 111.38424850360025, "activation_energy_ref": 115.13416469751974, "activation_energy_abs_error": 3.749916193919489, "enthalpy_of_reaction_pred": 1.317423885455355, "enthalpy_of_reaction_ref": 1.5046787456667516, "enthalpy_of_reaction_abs_error": 0.1872548602113966 }, "005372": { "activation_energy_pred": 92.62503317737719, "activation_energy_ref": 86.54068965680199, "activation_energy_abs_error": 6.084343520575203, "enthalpy_of_reaction_pred": 65.25189244624926, "enthalpy_of_reaction_ref": 55.446874844812555, "enthalpy_of_reaction_abs_error": 9.805017601436703 }, "000600": { "activation_energy_pred": 61.11946025854559, "activation_energy_ref": 52.914706162613584, "activation_energy_abs_error": 8.204754095932003, "enthalpy_of_reaction_pred": 14.570482972456375, "enthalpy_of_reaction_ref": 15.079942984884838, "enthalpy_of_reaction_abs_error": 0.5094600124284625 }, "011918": { "activation_energy_pred": 106.45235395804048, "activation_energy_ref": 101.68588119995547, "activation_energy_abs_error": 4.766472758085001, "enthalpy_of_reaction_pred": 102.98426372965332, "enthalpy_of_reaction_ref": 96.22483995347284, "enthalpy_of_reaction_abs_error": 6.759423776180483 }, "002533": { "activation_energy_pred": 84.48402916727355, "activation_energy_ref": 65.76202015654417, "activation_energy_abs_error": 18.72200901072938, "enthalpy_of_reaction_pred": 41.932363670377526, "enthalpy_of_reaction_ref": 42.12285898916889, "enthalpy_of_reaction_abs_error": 0.1904953187913634 }, "008009": { "activation_energy_pred": 90.30546633631457, "activation_energy_ref": 81.88750188139966, "activation_energy_abs_error": 8.417964454914909, "enthalpy_of_reaction_pred": 18.196213665767573, "enthalpy_of_reaction_ref": 18.61818884764216, "enthalpy_of_reaction_abs_error": 0.42197518187458627 }, "011124": { "activation_energy_pred": 98.2100096490758, "activation_energy_ref": 89.47979671202484, "activation_energy_abs_error": 8.730212937050965, "enthalpy_of_reaction_pred": 91.28508922553738, "enthalpy_of_reaction_ref": 78.57617862187908, "enthalpy_of_reaction_abs_error": 12.708910603658296 }, "006193": { "activation_energy_pred": 95.75532240947359, "activation_energy_ref": 86.61115181454807, "activation_energy_abs_error": 9.144170594925527, "enthalpy_of_reaction_pred": 37.7098512169905, "enthalpy_of_reaction_ref": 30.80314772791462, "enthalpy_of_reaction_abs_error": 6.9067034890758805 }, "007041": { "activation_energy_pred": 101.3402988811722, "activation_energy_ref": 78.72960675344802, "activation_energy_abs_error": 22.610692127724178, "enthalpy_of_reaction_pred": 79.4733143892372, "enthalpy_of_reaction_ref": 70.63037383192568, "enthalpy_of_reaction_abs_error": 8.842940557311522 }, "008835": { "activation_energy_pred": 118.99603095289785, "activation_energy_ref": 101.1218260693131, "activation_energy_abs_error": 17.874204883584753, "enthalpy_of_reaction_pred": 72.55965399890556, "enthalpy_of_reaction_ref": 78.27682881502551, "enthalpy_of_reaction_abs_error": 5.71717481611995 }, "005716": { "activation_energy_pred": 58.86745361672365, "activation_energy_ref": 44.18235856186948, "activation_energy_abs_error": 14.685095054854173, "enthalpy_of_reaction_pred": 1.5764046492404304, "enthalpy_of_reaction_ref": 0.10655926240724511, "enthalpy_of_reaction_abs_error": 1.4698453868331853 }, "000264": { "activation_energy_pred": 40.288398821867304, "activation_energy_ref": 48.397247112734476, "activation_energy_abs_error": 8.108848290867172, "enthalpy_of_reaction_pred": -30.638550361734815, "enthalpy_of_reaction_ref": -29.404464866704075, "enthalpy_of_reaction_abs_error": 1.2340854950307403 }, "005524": { "activation_energy_pred": 85.66633265421842, "activation_energy_ref": 71.6983952941955, "activation_energy_abs_error": 13.967937360022916, "enthalpy_of_reaction_pred": 23.128108211327344, "enthalpy_of_reaction_ref": 23.74109468111419, "enthalpy_of_reaction_abs_error": 0.612986469786847 }, "000056": { "activation_energy_pred": 68.79880290708388, "activation_energy_ref": 68.3608019790554, "activation_energy_abs_error": 0.43800092802848667, "enthalpy_of_reaction_pred": 15.583885961270425, "enthalpy_of_reaction_ref": 13.682351613679202, "enthalpy_of_reaction_abs_error": 1.9015343475912232 }, "001184": { "activation_energy_pred": 95.1360205830133, "activation_energy_ref": 73.96196608594619, "activation_energy_abs_error": 21.174054497067118, "enthalpy_of_reaction_pred": 16.67610918256105, "enthalpy_of_reaction_ref": 17.343438412761316, "enthalpy_of_reaction_abs_error": 0.6673292302002665 }, "002701": { "activation_energy_pred": 115.14509959542193, "activation_energy_ref": 100.32469874282833, "activation_energy_abs_error": 14.820400852593593, "enthalpy_of_reaction_pred": 26.911479369562585, "enthalpy_of_reaction_ref": 26.34839519544039, "enthalpy_of_reaction_abs_error": 0.5630841741221957 }, "011316": { "activation_energy_pred": 125.03140875292593, "activation_energy_ref": 106.08290970281814, "activation_energy_abs_error": 18.948499050107785, "enthalpy_of_reaction_pred": 24.850893292285036, "enthalpy_of_reaction_ref": 22.192813127563568, "enthalpy_of_reaction_abs_error": 2.6580801647214685 }, "007273": { "activation_energy_pred": 65.24063241307158, "activation_energy_ref": 56.164074347296264, "activation_energy_abs_error": 9.076558065775316, "enthalpy_of_reaction_pred": 22.83534734789282, "enthalpy_of_reaction_ref": 24.99289182430948, "enthalpy_of_reaction_abs_error": 2.1575444764166605 }, "006301": { "activation_energy_pred": 93.98749719568877, "activation_energy_ref": 91.60057082559797, "activation_energy_abs_error": 2.386926370090805, "enthalpy_of_reaction_pred": 13.872360913519515, "enthalpy_of_reaction_ref": 19.277191743109142, "enthalpy_of_reaction_abs_error": 5.404830829589628 }, "010264": { "activation_energy_pred": 97.37676719159936, "activation_energy_ref": 95.94570247703814, "activation_energy_abs_error": 1.4310647145612165, "enthalpy_of_reaction_pred": 95.62020201099222, "enthalpy_of_reaction_ref": 85.7491727040615, "enthalpy_of_reaction_abs_error": 9.871029306930723 }, "009349": { "activation_energy_pred": 104.2228673826612, "activation_energy_ref": 98.3519509084872, "activation_energy_abs_error": 5.87091647417401, "enthalpy_of_reaction_pred": -16.42838845195365, "enthalpy_of_reaction_ref": -15.434150295477593, "enthalpy_of_reaction_abs_error": 0.9942381564760581 }, "003673": { "activation_energy_pred": 98.07488925056532, "activation_energy_ref": 67.27533293023589, "activation_energy_abs_error": 30.79955632032943, "enthalpy_of_reaction_pred": -11.316333375056274, "enthalpy_of_reaction_ref": -10.473426224896684, "enthalpy_of_reaction_abs_error": 0.84290715015959 }, "001124": { "activation_energy_pred": 108.07379874016624, "activation_energy_ref": 78.75816495961044, "activation_energy_abs_error": 29.3156337805558, "enthalpy_of_reaction_pred": 71.90657207279583, "enthalpy_of_reaction_ref": 41.08405173145002, "enthalpy_of_reaction_abs_error": 30.822520341345808 }, "004456": { "activation_energy_pred": 123.4550041036855, "activation_energy_ref": 113.75334508510423, "activation_energy_abs_error": 9.701659018581267, "enthalpy_of_reaction_pred": 33.00315733565367, "enthalpy_of_reaction_ref": 35.7257196631399, "enthalpy_of_reaction_abs_error": 2.72256232748623 }, "005584": { "activation_energy_pred": 104.39176788079203, "activation_energy_ref": 92.36665776956943, "activation_energy_abs_error": 12.025110111222602, "enthalpy_of_reaction_pred": -19.750098248623544, "enthalpy_of_reaction_ref": -16.17997571232263, "enthalpy_of_reaction_abs_error": 3.5701225363009144 }, "001918": { "activation_energy_pred": 139.06141013136948, "activation_energy_ref": 114.84850331909547, "activation_energy_abs_error": 24.212906812274014, "enthalpy_of_reaction_pred": 27.260540399031015, "enthalpy_of_reaction_ref": 26.846643347176723, "enthalpy_of_reaction_abs_error": 0.41389705185429193 }, "001316": { "activation_energy_pred": 66.3328556343331, "activation_energy_ref": 56.479195035411976, "activation_energy_abs_error": 9.853660598921124, "enthalpy_of_reaction_pred": 54.81384166152566, "enthalpy_of_reaction_ref": 52.92017942556413, "enthalpy_of_reaction_abs_error": 1.8936622359615285 }, "004664": { "activation_energy_pred": 135.3681192388176, "activation_energy_ref": 116.65192318736808, "activation_energy_abs_error": 18.716196051449515, "enthalpy_of_reaction_pred": 123.19602333987132, "enthalpy_of_reaction_ref": 111.92364154415554, "enthalpy_of_reaction_abs_error": 11.272381795715773 }, "006133": { "activation_energy_pred": 99.17837250503362, "activation_energy_ref": 87.99793916734052, "activation_energy_abs_error": 11.180433337693103, "enthalpy_of_reaction_pred": 73.01005532729323, "enthalpy_of_reaction_ref": 48.7826254532265, "enthalpy_of_reaction_abs_error": 24.22742987406673 }, "011184": { "activation_energy_pred": 102.28614167071646, "activation_energy_ref": 94.33811111468822, "activation_energy_abs_error": 7.948030556028243, "enthalpy_of_reaction_pred": 85.73389285345911, "enthalpy_of_reaction_ref": 84.43694991484517, "enthalpy_of_reaction_abs_error": 1.2969429386139382 }, "009947": { "activation_energy_pred": 70.96072928322246, "activation_energy_ref": 62.017234076105524, "activation_energy_abs_error": 8.94349520711694, "enthalpy_of_reaction_pred": 17.925972868746612, "enthalpy_of_reaction_ref": 15.098907575535122, "enthalpy_of_reaction_abs_error": 2.82706529321149 }, "008895": { "activation_energy_pred": 93.30063516992959, "activation_energy_ref": 79.446060837392, "activation_energy_abs_error": 13.854574332537595, "enthalpy_of_reaction_pred": 46.841738149523735, "enthalpy_of_reaction_ref": 40.60570083762286, "enthalpy_of_reaction_abs_error": 6.236037311900873 }, "010056": { "activation_energy_pred": 91.11618872737745, "activation_energy_ref": 83.84442411563941, "activation_energy_abs_error": 7.2717646117380355, "enthalpy_of_reaction_pred": -6.3731787962897215, "enthalpy_of_reaction_ref": -4.450120320456335, "enthalpy_of_reaction_abs_error": 1.9230584758333862 }, "002593": { "activation_energy_pred": 164.45278501772555, "activation_energy_ref": 129.21276568813482, "activation_energy_abs_error": 35.24001932959072, "enthalpy_of_reaction_pred": 93.04165440611541, "enthalpy_of_reaction_ref": 93.18542344169691, "enthalpy_of_reaction_abs_error": 0.14376903558149934 }, "003441": { "activation_energy_pred": 91.78053068672307, "activation_energy_ref": 83.94184866020805, "activation_energy_abs_error": 7.838682026515016, "enthalpy_of_reaction_pred": 47.843881105131004, "enthalpy_of_reaction_ref": 49.957282922347076, "enthalpy_of_reaction_abs_error": 2.1134018172160722 }, "001772": { "activation_energy_pred": 99.3134929035441, "activation_energy_ref": 78.94706444337498, "activation_energy_abs_error": 20.366428460169118, "enthalpy_of_reaction_pred": 80.03631604969269, "enthalpy_of_reaction_ref": 46.4467728518357, "enthalpy_of_reaction_abs_error": 33.58954319785698 }, "004200": { "activation_energy_pred": 117.16064553981414, "activation_energy_ref": 109.41199587236042, "activation_energy_abs_error": 7.748649667453719, "enthalpy_of_reaction_pred": 5.967817600758281, "enthalpy_of_reaction_ref": 6.0669708358473144, "enthalpy_of_reaction_abs_error": 0.09915323508903384 }, "003819": { "activation_energy_pred": 90.15908590462641, "activation_energy_ref": 86.27848439343506, "activation_energy_abs_error": 3.880601511191344, "enthalpy_of_reaction_pred": 53.81169870591839, "enthalpy_of_reaction_ref": 33.13994247201481, "enthalpy_of_reaction_abs_error": 20.67175623390358 }, "010432": { "activation_energy_pred": 105.37139076998574, "activation_energy_ref": 97.7304206811823, "activation_energy_abs_error": 7.640970088803442, "enthalpy_of_reaction_pred": 93.4807957012672, "enthalpy_of_reaction_ref": 88.16738152838661, "enthalpy_of_reaction_abs_error": 5.313414172880584 }, "007485": { "activation_energy_pred": 99.40357316919835, "activation_energy_ref": 93.21924413036322, "activation_energy_abs_error": 6.184329038835131, "enthalpy_of_reaction_pred": 80.01379598327912, "enthalpy_of_reaction_ref": 79.79302129230928, "enthalpy_of_reaction_abs_error": 0.22077469096984714 }, "006557": { "activation_energy_pred": 81.92800162883941, "activation_energy_ref": 69.25519985935534, "activation_energy_abs_error": 12.672801769484067, "enthalpy_of_reaction_pred": 46.16613615697133, "enthalpy_of_reaction_ref": 40.074780402326724, "enthalpy_of_reaction_abs_error": 6.09135575464461 }, "003025": { "activation_energy_pred": 80.92585867323214, "activation_energy_ref": 73.5843352281372, "activation_energy_abs_error": 7.341523445094936, "enthalpy_of_reaction_pred": 12.903998057561694, "enthalpy_of_reaction_ref": 16.770603985671187, "enthalpy_of_reaction_abs_error": 3.866605928109493 }, "010600": { "activation_energy_pred": 69.49692496604985, "activation_energy_ref": 92.62161573805497, "activation_energy_abs_error": 23.124690772005124, "enthalpy_of_reaction_pred": -3.8959714903321583, "enthalpy_of_reaction_ref": -2.1274255882308353, "enthalpy_of_reaction_abs_error": 1.768545902101323 }, "006765": { "activation_energy_pred": 123.72524490070646, "activation_energy_ref": 100.65457588041318, "activation_energy_abs_error": 23.07066902029328, "enthalpy_of_reaction_pred": 79.49583445567987, "enthalpy_of_reaction_ref": 71.62006623874186, "enthalpy_of_reaction_abs_error": 7.875768216938013 }, "003217": { "activation_energy_pred": 89.06686268333578, "activation_energy_ref": 96.80755476787454, "activation_energy_abs_error": 7.74069208453875, "enthalpy_of_reaction_pred": -6.575859394069994, "enthalpy_of_reaction_ref": -4.879867156036198, "enthalpy_of_reaction_abs_error": 1.6959922380337957 }, "001540": { "activation_energy_pred": 101.9258206080267, "activation_energy_ref": 90.17600796860643, "activation_energy_abs_error": 11.74981263942027, "enthalpy_of_reaction_pred": 40.93022071478481, "enthalpy_of_reaction_ref": 2.525869303062791, "enthalpy_of_reaction_abs_error": 38.40435141172202 }, "000492": { "activation_energy_pred": 119.2775317831256, "activation_energy_ref": 129.87210976047209, "activation_energy_abs_error": 10.59457797734649, "enthalpy_of_reaction_pred": 98.34513004755718, "enthalpy_of_reaction_ref": 90.77538410018315, "enthalpy_of_reaction_abs_error": 7.569745947374031 }, "004032": { "activation_energy_pred": 86.98375653964467, "activation_energy_ref": 70.12526317403535, "activation_energy_abs_error": 16.85849336560932, "enthalpy_of_reaction_pred": 8.422504840331385, "enthalpy_of_reaction_ref": 11.250806707481388, "enthalpy_of_reaction_abs_error": 2.828301867150003 }, "001786": { "activation_energy_pred": 75.07064140452712, "activation_energy_ref": 52.778446313139284, "activation_energy_abs_error": 22.29219509138784, "enthalpy_of_reaction_pred": 45.60313449651585, "enthalpy_of_reaction_ref": 42.53412109054625, "enthalpy_of_reaction_abs_error": 3.0690134059695993 }, "000654": { "activation_energy_pred": 96.97140599606792, "activation_energy_ref": 85.21409765415592, "activation_energy_abs_error": 11.757308341911994, "enthalpy_of_reaction_pred": 27.575821328908205, "enthalpy_of_reaction_ref": 30.031086705683265, "enthalpy_of_reaction_abs_error": 2.45526537677506 }, "005326": { "activation_energy_pred": 87.76069883111631, "activation_energy_ref": 90.05640686352854, "activation_energy_abs_error": 2.2957080324122217, "enthalpy_of_reaction_pred": 2.4321671731595416, "enthalpy_of_reaction_ref": 6.209354675578652, "enthalpy_of_reaction_abs_error": 3.7771875024191104 }, "007471": { "activation_energy_pred": 86.2293343146739, "activation_energy_ref": 75.55277953992481, "activation_energy_abs_error": 10.676554774749093, "enthalpy_of_reaction_pred": 23.285748676251387, "enthalpy_of_reaction_ref": 23.702929870138178, "enthalpy_of_reaction_abs_error": 0.4171811938867904 }, "011514": { "activation_energy_pred": 81.47760030045174, "activation_energy_ref": 65.23433377943002, "activation_energy_abs_error": 16.243266521021724, "enthalpy_of_reaction_pred": 58.98005394884967, "enthalpy_of_reaction_ref": 35.09069566085236, "enthalpy_of_reaction_abs_error": 23.88935828799731 }, "008439": { "activation_energy_pred": 94.67435922141885, "activation_energy_ref": 78.85079087666236, "activation_energy_abs_error": 15.823568344756495, "enthalpy_of_reaction_pred": 83.57196647732053, "enthalpy_of_reaction_ref": 60.809392150171334, "enthalpy_of_reaction_abs_error": 22.762574327149196 }, "002103": { "activation_energy_pred": 121.47323825888452, "activation_energy_ref": 109.15639313790598, "activation_energy_abs_error": 12.316845120978542, "enthalpy_of_reaction_pred": 43.83530928270193, "enthalpy_of_reaction_ref": 46.27890717110131, "enthalpy_of_reaction_abs_error": 2.443597888399381 }, "007643": { "activation_energy_pred": 64.89157138357405, "activation_energy_ref": 55.896045921661425, "activation_energy_abs_error": 8.99552546191262, "enthalpy_of_reaction_pred": -52.60687515253085, "enthalpy_of_reaction_ref": -50.558899388241116, "enthalpy_of_reaction_abs_error": 2.047975764289731 }, "011726": { "activation_energy_pred": 150.7155445027165, "activation_energy_ref": 95.54432848130818, "activation_energy_abs_error": 55.17121602140833, "enthalpy_of_reaction_pred": 81.84918139633373, "enthalpy_of_reaction_ref": 66.93916042952333, "enthalpy_of_reaction_abs_error": 14.910020966810407 }, "006791": { "activation_energy_pred": 99.44861330205458, "activation_energy_ref": 84.05212936742464, "activation_energy_abs_error": 15.396483934629941, "enthalpy_of_reaction_pred": 78.8652725959837, "enthalpy_of_reaction_ref": 46.08253461445565, "enthalpy_of_reaction_abs_error": 32.782737981528044 }, "002331": { "activation_energy_pred": 122.75688204471953, "activation_energy_ref": 86.30672702504671, "activation_energy_abs_error": 36.45015501967282, "enthalpy_of_reaction_pred": 39.984377925226, "enthalpy_of_reaction_ref": 39.210619064891944, "enthalpy_of_reaction_abs_error": 0.7737588603340555 }, "005928": { "activation_energy_pred": 103.63734565579216, "activation_energy_ref": 84.03946271265158, "activation_energy_abs_error": 19.597882943140576, "enthalpy_of_reaction_pred": 52.78703568386845, "enthalpy_of_reaction_ref": 11.426145084551536, "enthalpy_of_reaction_abs_error": 41.36089059931692 }, "000466": { "activation_energy_pred": 76.95106695042341, "activation_energy_ref": 60.970752942492254, "activation_energy_abs_error": 15.980314007931156, "enthalpy_of_reaction_pred": -33.02567740203813, "enthalpy_of_reaction_ref": -30.43986418339773, "enthalpy_of_reaction_abs_error": 2.5858132186403964 }, "005114": { "activation_energy_pred": 103.4909652240749, "activation_energy_ref": 84.81452686959528, "activation_energy_abs_error": 18.676438354479615, "enthalpy_of_reaction_pred": 3.783371158206137, "enthalpy_of_reaction_ref": 5.91832765203435, "enthalpy_of_reaction_abs_error": 2.134956493828213 }, "011342": { "activation_energy_pred": 192.50152774137678, "activation_energy_ref": 165.5636965490121, "activation_energy_abs_error": 26.937831192364683, "enthalpy_of_reaction_pred": 110.51722594653256, "enthalpy_of_reaction_ref": 93.17940769690904, "enthalpy_of_reaction_abs_error": 17.337818249623524 }, "007227": { "activation_energy_pred": 113.86145580958691, "activation_energy_ref": 105.70375631880597, "activation_energy_abs_error": 8.157699490780942, "enthalpy_of_reaction_pred": 26.393517841934226, "enthalpy_of_reaction_ref": 32.700243085593684, "enthalpy_of_reaction_abs_error": 6.306725243659457 }, "010290": { "activation_energy_pred": 95.41752141324105, "activation_energy_ref": 92.07381774575333, "activation_energy_abs_error": 3.3437036674877163, "enthalpy_of_reaction_pred": 69.96984636085108, "enthalpy_of_reaction_ref": 47.98107851491659, "enthalpy_of_reaction_abs_error": 21.98876784593449 }, "002755": { "activation_energy_pred": 106.0132126629178, "activation_energy_ref": 111.8852738593414, "activation_energy_abs_error": 5.872061196423601, "enthalpy_of_reaction_pred": 65.71355380784371, "enthalpy_of_reaction_ref": 63.507618595671374, "enthalpy_of_reaction_abs_error": 2.205935212172335 }, "003687": { "activation_energy_pred": 131.75364857871318, "activation_energy_ref": 100.79376425378723, "activation_energy_abs_error": 30.95988432492595, "enthalpy_of_reaction_pred": 86.5333552112861, "enthalpy_of_reaction_ref": 74.75193629067508, "enthalpy_of_reaction_abs_error": 11.781418920611031 }, "000002": { "activation_energy_pred": 119.953133775678, "activation_energy_ref": 107.95161910567549, "activation_energy_abs_error": 12.001514670002507, "enthalpy_of_reaction_pred": 11.428933707153192, "enthalpy_of_reaction_ref": 14.640719125105534, "enthalpy_of_reaction_abs_error": 3.211785417952342 }, "005570": { "activation_energy_pred": 87.06257677212125, "activation_energy_ref": 93.44032964069629, "activation_energy_abs_error": 6.377752868575044, "enthalpy_of_reaction_pred": -8.816606002685148, "enthalpy_of_reaction_ref": -7.085054029157618, "enthalpy_of_reaction_abs_error": 1.7315519735275302 }, "000230": { "activation_energy_pred": 85.68885272063198, "activation_energy_ref": 94.09315006202087, "activation_energy_abs_error": 8.404297341388883, "enthalpy_of_reaction_pred": 65.25189244627836, "enthalpy_of_reaction_ref": 53.57292253774358, "enthalpy_of_reaction_abs_error": 11.678969908534782 }, "004690": { "activation_energy_pred": 72.91997506158077, "activation_energy_ref": 63.64253143337555, "activation_energy_abs_error": 9.27744362820522, "enthalpy_of_reaction_pred": 33.25087806623196, "enthalpy_of_reaction_ref": 15.118131264840486, "enthalpy_of_reaction_abs_error": 18.132746801391477 }, "005742": { "activation_energy_pred": 132.2378300067212, "activation_energy_ref": 119.62731214877567, "activation_energy_abs_error": 12.610517857945524, "enthalpy_of_reaction_pred": 35.71682533901185, "enthalpy_of_reaction_ref": 37.52958136080997, "enthalpy_of_reaction_abs_error": 1.8127560217981227 }, "011170": { "activation_energy_pred": 110.85502694276511, "activation_energy_ref": 109.0362839383597, "activation_energy_abs_error": 1.8187430044054054, "enthalpy_of_reaction_pred": -14.165121776954038, "enthalpy_of_reaction_ref": -13.675258811563253, "enthalpy_of_reaction_abs_error": 0.48986296539078467 }, "008861": { "activation_energy_pred": 91.13870879379101, "activation_energy_ref": 90.91703544816119, "activation_energy_abs_error": 0.22167334562982433, "enthalpy_of_reaction_pred": 83.14408521537553, "enthalpy_of_reaction_ref": 75.57627581548877, "enthalpy_of_reaction_abs_error": 7.567809399886755 }, "007015": { "activation_energy_pred": 104.02018678491004, "activation_energy_ref": 89.53697901277337, "activation_energy_abs_error": 14.483207772136666, "enthalpy_of_reaction_pred": 44.477131175633986, "enthalpy_of_reaction_ref": 46.5754442923062, "enthalpy_of_reaction_abs_error": 2.098313116672216 }, "002567": { "activation_energy_pred": 96.37462423599209, "activation_energy_ref": 78.8664131637488, "activation_energy_abs_error": 17.508211072243284, "enthalpy_of_reaction_pred": 69.94732629440841, "enthalpy_of_reaction_ref": 39.70290788493003, "enthalpy_of_reaction_abs_error": 30.244418409478385 }, "007829": { "activation_energy_pred": 118.86091055438737, "activation_energy_ref": 133.33962244415306, "activation_energy_abs_error": 14.478711889765691, "enthalpy_of_reaction_pred": 118.52310955812573, "enthalpy_of_reaction_ref": 98.4256812609674, "enthalpy_of_reaction_abs_error": 20.09742829715833 }, "004831": { "activation_energy_pred": 65.08299194811843, "activation_energy_ref": 64.09010430640774, "activation_energy_abs_error": 0.9928876417106949, "enthalpy_of_reaction_pred": 39.59027676290134, "enthalpy_of_reaction_ref": 28.62654780081357, "enthalpy_of_reaction_abs_error": 10.963728962087771 }, "007688": { "activation_energy_pred": 108.45663986928412, "activation_energy_ref": 115.1476324936084, "activation_energy_abs_error": 6.690992624324281, "enthalpy_of_reaction_pred": 35.67178520618472, "enthalpy_of_reaction_ref": 35.84220775656286, "enthalpy_of_reaction_abs_error": 0.17042255037813447 }, "003228": { "activation_energy_pred": 70.34142745673307, "activation_energy_ref": 66.36461585093639, "activation_energy_abs_error": 3.9768116057966836, "enthalpy_of_reaction_pred": 11.383893574296962, "enthalpy_of_reaction_ref": 12.488880093442276, "enthalpy_of_reaction_abs_error": 1.1049865191453137 }, "009712": { "activation_energy_pred": 119.78423327754717, "activation_energy_ref": 105.35386859497521, "activation_energy_abs_error": 14.430364682571962, "enthalpy_of_reaction_pred": 33.17205783378449, "enthalpy_of_reaction_ref": 37.76445488529862, "enthalpy_of_reaction_abs_error": 4.592397051514126 }, "003826": { "activation_energy_pred": 123.44374407047872, "activation_energy_ref": 108.17611236887751, "activation_energy_abs_error": 15.267631701601204, "enthalpy_of_reaction_pred": 46.10983599093743, "enthalpy_of_reaction_ref": 35.83866854052758, "enthalpy_of_reaction_abs_error": 10.271167450409848 }, "006568": { "activation_energy_pred": 96.6110849333636, "activation_energy_ref": 141.54303228843492, "activation_energy_abs_error": 44.931947355071316, "enthalpy_of_reaction_pred": 38.284112910652766, "enthalpy_of_reaction_ref": 34.664810957736336, "enthalpy_of_reaction_abs_error": 3.6193019529164303 }, "009520": { "activation_energy_pred": 113.7488554775191, "activation_energy_ref": 87.223708531179, "activation_energy_abs_error": 26.5251469463401, "enthalpy_of_reaction_pred": 28.870725147920894, "enthalpy_of_reaction_ref": 10.988334376044804, "enthalpy_of_reaction_abs_error": 17.88239077187609 }, "009978": { "activation_energy_pred": 151.35736639561947, "activation_energy_ref": 106.40122886933386, "activation_energy_abs_error": 44.9561375262856, "enthalpy_of_reaction_pred": -10.043949622457149, "enthalpy_of_reaction_ref": -7.779498972231522, "enthalpy_of_reaction_abs_error": 2.2644506502256263 }, "010069": { "activation_energy_pred": 118.0501881633536, "activation_energy_ref": 106.67960291777854, "activation_energy_abs_error": 11.370585245575057, "enthalpy_of_reaction_pred": 86.00413365048007, "enthalpy_of_reaction_ref": 88.19296784972539, "enthalpy_of_reaction_abs_error": 2.1888341992453206 }, "006930": { "activation_energy_pred": 110.14564485062147, "activation_energy_ref": 91.65936620210414, "activation_energy_abs_error": 18.486278648517327, "enthalpy_of_reaction_pred": 52.83207581672468, "enthalpy_of_reaction_ref": 50.67241289856611, "enthalpy_of_reaction_abs_error": 2.159662918158574 }, "009144": { "activation_energy_pred": 109.60516325657954, "activation_energy_ref": 70.58675364195369, "activation_energy_abs_error": 39.01840961462585, "enthalpy_of_reaction_pred": 65.06047188170487, "enthalpy_of_reaction_ref": 34.16287399167777, "enthalpy_of_reaction_abs_error": 30.8975978900271 }, "010855": { "activation_energy_pred": 80.08135618254892, "activation_energy_ref": 50.619623289530864, "activation_energy_abs_error": 29.461732893018052, "enthalpy_of_reaction_pred": 64.88031135036726, "enthalpy_of_reaction_ref": 29.07821912629879, "enthalpy_of_reaction_abs_error": 35.802092224068474 }, "008096": { "activation_energy_pred": 86.34193464677082, "activation_energy_ref": 81.12046695884783, "activation_energy_abs_error": 5.2214676879229955, "enthalpy_of_reaction_pred": 37.49591058603255, "enthalpy_of_reaction_ref": 39.42812281398801, "enthalpy_of_reaction_abs_error": 1.9322122279554605 }, "001329": { "activation_energy_pred": 126.22497227310669, "activation_energy_ref": 107.13272548434907, "activation_energy_abs_error": 19.09224678875762, "enthalpy_of_reaction_pred": -0.3828411290887743, "enthalpy_of_reaction_ref": 3.658653066464467, "enthalpy_of_reaction_abs_error": 4.041494195553241 }, "005789": { "activation_energy_pred": 117.16064553984324, "activation_energy_ref": 115.36424078675918, "activation_energy_abs_error": 1.7964047530840617, "enthalpy_of_reaction_pred": 49.82564694993198, "enthalpy_of_reaction_ref": 50.885996345226886, "enthalpy_of_reaction_abs_error": 1.0603493952949066 }, "004469": { "activation_energy_pred": 88.52638108929386, "activation_energy_ref": 92.72268824608182, "activation_energy_abs_error": 4.196307156787952, "enthalpy_of_reaction_pred": 27.56456129567232, "enthalpy_of_reaction_ref": 22.771073315117974, "enthalpy_of_reaction_abs_error": 4.793487980554346 }, "001927": { "activation_energy_pred": 72.98753526085056, "activation_energy_ref": 67.10633371642325, "activation_energy_abs_error": 5.881201544427313, "enthalpy_of_reaction_pred": 11.76673470341484, "enthalpy_of_reaction_ref": 12.933225622575264, "enthalpy_of_reaction_abs_error": 1.1664909191604238 }, "011389": { "activation_energy_pred": 83.43684607883915, "activation_energy_ref": 72.29176252079196, "activation_energy_abs_error": 11.14508355804719, "enthalpy_of_reaction_pred": 67.15483805860276, "enthalpy_of_reaction_ref": 33.19554307247745, "enthalpy_of_reaction_abs_error": 33.959294986125315 }, "009376": { "activation_energy_pred": 103.41214499162743, "activation_energy_ref": 87.45955381682143, "activation_energy_abs_error": 15.952591174806003, "enthalpy_of_reaction_pred": 62.04278298167628, "enthalpy_of_reaction_ref": 60.11716777490801, "enthalpy_of_reaction_abs_error": 1.9256152067682706 }, "002558": { "activation_energy_pred": 101.31777881472954, "activation_energy_ref": 85.66148434515344, "activation_energy_abs_error": 15.656294469576096, "enthalpy_of_reaction_pred": 4.076132021669764, "enthalpy_of_reaction_ref": 6.9169034591759555, "enthalpy_of_reaction_abs_error": 2.8407714375061914 }, "008062": { "activation_energy_pred": 92.57999304455006, "activation_energy_ref": 73.0470034032187, "activation_energy_abs_error": 19.53298964133137, "enthalpy_of_reaction_pred": 69.00148350486415, "enthalpy_of_reaction_ref": 56.47378577847849, "enthalpy_of_reaction_abs_error": 12.527697726385668 }, "007816": { "activation_energy_pred": 70.5103279548639, "activation_energy_ref": 71.02070880687097, "activation_energy_abs_error": 0.5103808520070743, "enthalpy_of_reaction_pred": 0.8332424574764445, "enthalpy_of_reaction_ref": 1.1297473706654273, "enthalpy_of_reaction_abs_error": 0.29650491318898275 }, "000801": { "activation_energy_pred": 124.91880842085811, "activation_energy_ref": 107.96883576875553, "activation_energy_abs_error": 16.949972652102588, "enthalpy_of_reaction_pred": -2.5222474388137925, "enthalpy_of_reaction_ref": -4.921709297952475, "enthalpy_of_reaction_abs_error": 2.3994618591386825 }, "007218": { "activation_energy_pred": 115.7081012558483, "activation_energy_ref": 89.9777044398943, "activation_energy_abs_error": 25.73039681595401, "enthalpy_of_reaction_pred": 55.1516426577582, "enthalpy_of_reaction_ref": 54.73693223821465, "enthalpy_of_reaction_abs_error": 0.41471041954355314 }, "009382": { "activation_energy_pred": 58.37201215553796, "activation_energy_ref": 55.18301609402988, "activation_energy_abs_error": 3.188996061508078, "enthalpy_of_reaction_pred": -37.13558952335734, "enthalpy_of_reaction_ref": -39.980953306599986, "enthalpy_of_reaction_abs_error": 2.8453637832426466 }, "008250": { "activation_energy_pred": 88.9317422848253, "activation_energy_ref": 98.40688565862365, "activation_energy_abs_error": 9.475143373798346, "enthalpy_of_reaction_pred": 1.6439648485393263, "enthalpy_of_reaction_ref": 5.76100475754356, "enthalpy_of_reaction_abs_error": 4.117039909004234 }, "005917": { "activation_energy_pred": 112.12741069539334, "activation_energy_ref": 88.62789577979129, "activation_energy_abs_error": 23.49951491560205, "enthalpy_of_reaction_pred": 89.62986434379127, "enthalpy_of_reaction_ref": 66.3889902633091, "enthalpy_of_reaction_abs_error": 23.240874080482172 }, "000459": { "activation_energy_pred": 112.22875099428347, "activation_energy_ref": 92.43040174839552, "activation_energy_abs_error": 19.798349245887948, "enthalpy_of_reaction_pred": 3.1528092985390685, "enthalpy_of_reaction_ref": 8.37304585473612, "enthalpy_of_reaction_abs_error": 5.220236556197051 }, "011719": { "activation_energy_pred": 92.8051937087439, "activation_energy_ref": 67.69403861148749, "activation_energy_abs_error": 25.111155097256415, "enthalpy_of_reaction_pred": 90.5306670005084, "enthalpy_of_reaction_ref": 56.952226782625075, "enthalpy_of_reaction_abs_error": 33.578440217883326 }, "008634": { "activation_energy_pred": 99.1333323722065, "activation_energy_ref": 83.73633278885973, "activation_energy_abs_error": 15.39699958334677, "enthalpy_of_reaction_pred": 72.58217406531912, "enthalpy_of_reaction_ref": 36.57170625598519, "enthalpy_of_reaction_abs_error": 36.01046780933393 }, "002900": { "activation_energy_pred": 129.25392120634206, "activation_energy_ref": 91.13925398956053, "activation_energy_abs_error": 38.11466721678153, "enthalpy_of_reaction_pred": 91.58911012217868, "enthalpy_of_reaction_ref": 81.53726764689782, "enthalpy_of_reaction_abs_error": 10.051842475280864 }, "008406": { "activation_energy_pred": 91.52154992290889, "activation_energy_ref": 70.34563708864152, "activation_energy_abs_error": 21.175912834267365, "enthalpy_of_reaction_pred": 72.24437306905747, "enthalpy_of_reaction_ref": 38.38090586281032, "enthalpy_of_reaction_abs_error": 33.86346720624715 }, "005319": { "activation_energy_pred": 141.40349703887478, "activation_energy_ref": 115.65572771191364, "activation_energy_abs_error": 25.747769326961134, "enthalpy_of_reaction_pred": 113.20837388347718, "enthalpy_of_reaction_ref": 80.30593754028087, "enthalpy_of_reaction_abs_error": 32.902436343196314 }, "000237": { "activation_energy_pred": 160.64689379304764, "activation_energy_ref": 110.4968688499066, "activation_energy_abs_error": 50.150024943141034, "enthalpy_of_reaction_pred": 100.87863751957775, "enthalpy_of_reaction_ref": 79.35947946787928, "enthalpy_of_reaction_abs_error": 21.51915805169847 }, "004697": { "activation_energy_pred": 71.8615319399396, "activation_energy_ref": 53.67751142047928, "activation_energy_abs_error": 18.18402051946032, "enthalpy_of_reaction_pred": 56.795607506268425, "enthalpy_of_reaction_ref": 49.883512409287505, "enthalpy_of_reaction_abs_error": 6.91209509698092 }, "005745": { "activation_energy_pred": 124.42336695964332, "activation_energy_ref": 80.0986515902623, "activation_energy_abs_error": 44.32471536938101, "enthalpy_of_reaction_pred": 73.50549678847892, "enthalpy_of_reaction_ref": 37.717943131778156, "enthalpy_of_reaction_abs_error": 35.787553656700766 }, "011177": { "activation_energy_pred": 176.78252138156677, "activation_energy_ref": 104.88293674544548, "activation_energy_abs_error": 71.89958463612129, "enthalpy_of_reaction_pred": 179.25972868755343, "enthalpy_of_reaction_ref": 103.94347006964381, "enthalpy_of_reaction_abs_error": 75.31625861790963 }, "007012": { "activation_energy_pred": 70.98324934963603, "activation_energy_ref": 63.76701324421447, "activation_energy_abs_error": 7.216236105421558, "enthalpy_of_reaction_pred": 30.4020896643342, "enthalpy_of_reaction_ref": 32.94393958119326, "enthalpy_of_reaction_abs_error": 2.5418499168590643 }, "008866": { "activation_energy_pred": 66.54679626529105, "activation_energy_ref": 83.18791619775584, "activation_energy_abs_error": 16.64111993246479, "enthalpy_of_reaction_pred": 26.03319677922991, "enthalpy_of_reaction_ref": 26.750575038720854, "enthalpy_of_reaction_abs_error": 0.7173782594909426 }, "002560": { "activation_energy_pred": 117.21694570587715, "activation_energy_ref": 74.47537361108698, "activation_energy_abs_error": 42.74157209479017, "enthalpy_of_reaction_pred": 97.33172705874313, "enthalpy_of_reaction_ref": 67.49240921996534, "enthalpy_of_reaction_abs_error": 29.839317838777788 }, "009188": { "activation_energy_pred": 122.50916131414124, "activation_energy_ref": 109.99200172841665, "activation_energy_abs_error": 12.517159585724585, "enthalpy_of_reaction_pred": 109.6952435222629, "enthalpy_of_reaction_ref": 94.93044131915667, "enthalpy_of_reaction_abs_error": 14.764802203106228 }, "010899": { "activation_energy_pred": 156.87478266804828, "activation_energy_ref": 137.38340178059298, "activation_energy_abs_error": 19.491380887455307, "enthalpy_of_reaction_pred": 27.812282026279718, "enthalpy_of_reaction_ref": 28.329886809166055, "enthalpy_of_reaction_abs_error": 0.5176047828863375 }, "011345": { "activation_energy_pred": 154.43135546168196, "activation_energy_ref": 138.03814275737386, "activation_energy_abs_error": 16.393212704308098, "enthalpy_of_reaction_pred": 98.5815907449578, "enthalpy_of_reaction_ref": 83.84465491364244, "enthalpy_of_reaction_abs_error": 14.73693583131535 }, "010297": { "activation_energy_pred": 82.89636448479723, "activation_energy_ref": 96.80844300752506, "activation_energy_abs_error": 13.912078522727825, "enthalpy_of_reaction_pred": 37.585990851715906, "enthalpy_of_reaction_ref": 72.43054125600611, "enthalpy_of_reaction_abs_error": 34.8445504042902 }, "007220": { "activation_energy_pred": 113.320974215545, "activation_energy_ref": 83.06114058889216, "activation_energy_abs_error": 30.259833626652835, "enthalpy_of_reaction_pred": 92.73763350947411, "enthalpy_of_reaction_ref": 72.03969404508825, "enthalpy_of_reaction_abs_error": 20.697939464385854 }, "002752": { "activation_energy_pred": 118.6582299566362, "activation_energy_ref": 112.91037518111989, "activation_energy_abs_error": 5.747854775516316, "enthalpy_of_reaction_pred": 106.11455296180793, "enthalpy_of_reaction_ref": 81.0944371765654, "enthalpy_of_reaction_abs_error": 25.020115785242524 }, "003680": { "activation_energy_pred": 114.61587803458679, "activation_energy_ref": 126.02837102435296, "activation_energy_abs_error": 11.412492989766179, "enthalpy_of_reaction_pred": 114.32311717115226, "enthalpy_of_reaction_ref": 105.37449953699252, "enthalpy_of_reaction_abs_error": 8.948617634159746 }, "008268": { "activation_energy_pred": 143.58794348139782, "activation_energy_ref": 102.14123977103736, "activation_energy_abs_error": 41.44670371036045, "enthalpy_of_reaction_pred": 30.10932880092878, "enthalpy_of_reaction_ref": 27.691137910849648, "enthalpy_of_reaction_abs_error": 2.4181908900791313 }, "000005": { "activation_energy_pred": 106.64377452261397, "activation_energy_ref": 91.50623883580556, "activation_energy_abs_error": 15.137535686808405, "enthalpy_of_reaction_pred": 78.17841057022451, "enthalpy_of_reaction_ref": 86.10401574446587, "enthalpy_of_reaction_abs_error": 7.925605174241355 }, "000839": { "activation_energy_pred": 85.05829086093581, "activation_energy_ref": 77.25998827861622, "activation_energy_abs_error": 7.798302582319593, "enthalpy_of_reaction_pred": 8.962986434373306, "enthalpy_of_reaction_ref": 10.745618928718613, "enthalpy_of_reaction_abs_error": 1.7826324943453074 }, "005577": { "activation_energy_pred": 96.02556320649455, "activation_energy_ref": 78.69815886631841, "activation_energy_abs_error": 17.327404340176145, "enthalpy_of_reaction_pred": 65.20685231342213, "enthalpy_of_reaction_ref": 49.62732715779566, "enthalpy_of_reaction_abs_error": 15.57952515562647 }, "007644": { "activation_energy_pred": 98.941911807633, "activation_energy_ref": 89.58144665425061, "activation_energy_abs_error": 9.360465153382393, "enthalpy_of_reaction_pred": -54.96022209324292, "enthalpy_of_reaction_ref": -50.76490973701584, "enthalpy_of_reaction_abs_error": 4.1953123562270775 }, "006796": { "activation_energy_pred": 80.53175751090748, "activation_energy_ref": 67.53021760561387, "activation_energy_abs_error": 13.001539905293612, "enthalpy_of_reaction_pred": 43.21600745621254, "enthalpy_of_reaction_ref": 41.1688128215028, "enthalpy_of_reaction_abs_error": 2.04719463470974 }, "011721": { "activation_energy_pred": 104.7858690431458, "activation_energy_ref": 80.63625230296748, "activation_energy_abs_error": 24.149616740178317, "enthalpy_of_reaction_pred": 84.31512866914272, "enthalpy_of_reaction_ref": 69.85404612196726, "enthalpy_of_reaction_abs_error": 14.461082547175465 }, "002336": { "activation_energy_pred": 78.68511206464609, "activation_energy_ref": 74.24696167683578, "activation_energy_abs_error": 4.43815038781031, "enthalpy_of_reaction_pred": 7.465402017580345, "enthalpy_of_reaction_ref": 8.120733403338818, "enthalpy_of_reaction_abs_error": 0.6553313857584726 }, "000461": { "activation_energy_pred": 75.27332200229284, "activation_energy_ref": 86.98665949419956, "activation_energy_abs_error": 11.713337491906714, "enthalpy_of_reaction_pred": -25.087353989685653, "enthalpy_of_reaction_ref": -20.903671704698354, "enthalpy_of_reaction_abs_error": 4.183682284987299 }, "005113": { "activation_energy_pred": 113.94027604203438, "activation_energy_ref": 102.00339313832228, "activation_energy_abs_error": 11.936882903712103, "enthalpy_of_reaction_pred": -5.112055076897377, "enthalpy_of_reaction_ref": -1.185074188746512, "enthalpy_of_reaction_abs_error": 3.926980888150865 }, "001781": { "activation_energy_pred": 127.36223562719533, "activation_energy_ref": 110.50792111110059, "activation_energy_abs_error": 16.854314516094746, "enthalpy_of_reaction_pred": 99.84271446437924, "enthalpy_of_reaction_ref": 76.29095680877799, "enthalpy_of_reaction_abs_error": 23.55175765560125 }, "000653": { "activation_energy_pred": 98.27756984831649, "activation_energy_ref": 88.8082460121077, "activation_energy_abs_error": 9.469323836208787, "enthalpy_of_reaction_pred": 19.018196090037236, "enthalpy_of_reaction_ref": 17.64559262210969, "enthalpy_of_reaction_abs_error": 1.3726034679275472 }, "005321": { "activation_energy_pred": 62.650824774987996, "activation_energy_ref": 48.74728675652295, "activation_energy_abs_error": 13.903538018465042, "enthalpy_of_reaction_pred": 6.102937999297865, "enthalpy_of_reaction_ref": 9.154911774909124, "enthalpy_of_reaction_abs_error": 3.051973775611259 }, "007476": { "activation_energy_pred": 58.14681149137323, "activation_energy_ref": 48.62566187066841, "activation_energy_abs_error": 9.521149620704819, "enthalpy_of_reaction_pred": 12.949038190359715, "enthalpy_of_reaction_ref": 12.162238833785523, "enthalpy_of_reaction_abs_error": 0.7867993565741926 }, "002938": { "activation_energy_pred": 108.7156206330692, "activation_energy_ref": 95.61635514564114, "activation_energy_abs_error": 13.099265487428056, "enthalpy_of_reaction_pred": 18.139913499733666, "enthalpy_of_reaction_ref": 18.909212984581245, "enthalpy_of_reaction_abs_error": 0.7692994848475792 }, "011513": { "activation_energy_pred": 75.08190143774846, "activation_energy_ref": 60.52882909777691, "activation_energy_abs_error": 14.55307233997155, "enthalpy_of_reaction_pred": 66.2765554682992, "enthalpy_of_reaction_ref": 58.35416390784667, "enthalpy_of_reaction_abs_error": 7.922391560452525 }, "002104": { "activation_energy_pred": 80.75695817510132, "activation_energy_ref": 65.8809654515353, "activation_energy_abs_error": 14.875992723566014, "enthalpy_of_reaction_pred": -0.6193018264893908, "enthalpy_of_reaction_ref": -1.6869760770059656, "enthalpy_of_reaction_abs_error": 1.0676742505165748 }, "010607": { "activation_energy_pred": 82.31084275792819, "activation_energy_ref": 85.05003562191268, "activation_energy_abs_error": 2.739192863984499, "enthalpy_of_reaction_pred": 67.89800025036675, "enthalpy_of_reaction_ref": 61.20315671528806, "enthalpy_of_reaction_abs_error": 6.6948435350786895 }, "006762": { "activation_energy_pred": 127.77885685593355, "activation_energy_ref": 115.11643391594407, "activation_energy_abs_error": 12.662422939989483, "enthalpy_of_reaction_pred": 116.09094238499529, "enthalpy_of_reaction_ref": 101.29629496930283, "enthalpy_of_reaction_abs_error": 14.794647415692452 }, "003210": { "activation_energy_pred": 159.0141889777733, "activation_energy_ref": 156.4211156486126, "activation_energy_abs_error": 2.5930733291606884, "enthalpy_of_reaction_pred": 114.44697753648506, "enthalpy_of_reaction_ref": 102.5842752486933, "enthalpy_of_reaction_abs_error": 11.862702287791763 }, "001547": { "activation_energy_pred": 116.62016394580132, "activation_energy_ref": 105.11141048930585, "activation_energy_abs_error": 11.50875345649547, "enthalpy_of_reaction_pred": 113.41105448125745, "enthalpy_of_reaction_ref": 99.98865255981218, "enthalpy_of_reaction_abs_error": 13.422401921445271 }, "004809": { "activation_energy_pred": 85.48617212285171, "activation_energy_ref": 58.80833943528705, "activation_energy_abs_error": 26.67783268756466, "enthalpy_of_reaction_pred": 60.01597700404818, "enthalpy_of_reaction_ref": 34.506321397726424, "enthalpy_of_reaction_abs_error": 25.509655606321758 }, "000495": { "activation_energy_pred": 109.16602196142776, "activation_energy_ref": 77.85696299432311, "activation_energy_abs_error": 31.309058967104647, "enthalpy_of_reaction_pred": 82.78376415270031, "enthalpy_of_reaction_ref": 62.180581312277354, "enthalpy_of_reaction_abs_error": 20.60318284042296 }, "004035": { "activation_energy_pred": 57.448689432407264, "activation_energy_ref": 45.764107767288806, "activation_energy_abs_error": 11.684581665118458, "enthalpy_of_reaction_pred": 12.29595626424998, "enthalpy_of_reaction_ref": 11.668749274511356, "enthalpy_of_reaction_abs_error": 0.6272069897386245 }, "001775": { "activation_energy_pred": 98.3901701804134, "activation_energy_ref": 87.59548340807669, "activation_energy_abs_error": 10.794686772336718, "enthalpy_of_reaction_pred": 21.045002067665337, "enthalpy_of_reaction_ref": 20.036350794427563, "enthalpy_of_reaction_abs_error": 1.0086512732377741 }, "004207": { "activation_energy_pred": 66.47923606602126, "activation_energy_ref": 78.07701989117777, "activation_energy_abs_error": 11.597783825156512, "enthalpy_of_reaction_pred": -19.70505811579642, "enthalpy_of_reaction_ref": -15.27825140816276, "enthalpy_of_reaction_abs_error": 4.426806707633659 }, "007482": { "activation_energy_pred": 120.0769941409817, "activation_energy_ref": 102.64518100224086, "activation_energy_abs_error": 17.431813138740836, "enthalpy_of_reaction_pred": 82.2432825586584, "enthalpy_of_reaction_ref": 89.96260894701118, "enthalpy_of_reaction_abs_error": 7.719326388352783 }, "010435": { "activation_energy_pred": 74.54141984370654, "activation_energy_ref": 67.15929582784884, "activation_energy_abs_error": 7.382124015857698, "enthalpy_of_reaction_pred": 23.623549672513036, "enthalpy_of_reaction_ref": 26.77924305901979, "enthalpy_of_reaction_abs_error": 3.155693386506755 }, "006550": { "activation_energy_pred": 89.855065007956, "activation_energy_ref": 49.69573447306175, "activation_energy_abs_error": 40.15933053489425, "enthalpy_of_reaction_pred": 17.588171872484963, "enthalpy_of_reaction_ref": 17.072694565547863, "enthalpy_of_reaction_abs_error": 0.5154773069371004 }, "003022": { "activation_energy_pred": 127.28341539474786, "activation_energy_ref": 109.196350806189, "activation_energy_abs_error": 18.08706458855886, "enthalpy_of_reaction_pred": 99.12207233899971, "enthalpy_of_reaction_ref": 75.53736571149784, "enthalpy_of_reaction_abs_error": 23.584706627501873 }, "009518": { "activation_energy_pred": 100.84485741998651, "activation_energy_ref": 78.23741513464483, "activation_energy_abs_error": 22.607442285341676, "enthalpy_of_reaction_pred": 42.450325198005885, "enthalpy_of_reaction_ref": 42.02382513383054, "enthalpy_of_reaction_abs_error": 0.42650006417534314 }, "001311": { "activation_energy_pred": 75.67868319782428, "activation_energy_ref": 85.76461878645932, "activation_energy_abs_error": 10.085935588635039, "enthalpy_of_reaction_pred": 0.9908829224004876, "enthalpy_of_reaction_ref": 5.463984391302802, "enthalpy_of_reaction_abs_error": 4.473101468902314 }, "004663": { "activation_energy_pred": 96.58856486695004, "activation_energy_ref": 71.67123411237844, "activation_energy_abs_error": 24.917330754571594, "enthalpy_of_reaction_pred": 98.06362921735854, "enthalpy_of_reaction_ref": 70.67949364025844, "enthalpy_of_reaction_abs_error": 27.384135577100096 }, "009940": { "activation_energy_pred": 116.02338218569639, "activation_energy_ref": 84.38934962067287, "activation_energy_abs_error": 31.634032565023517, "enthalpy_of_reaction_pred": 97.73708825427457, "enthalpy_of_reaction_ref": 72.18427950172918, "enthalpy_of_reaction_abs_error": 25.55280875254539 }, "011183": { "activation_energy_pred": 61.07442012568936, "activation_energy_ref": 50.42640070489142, "activation_energy_abs_error": 10.648019420797937, "enthalpy_of_reaction_pred": 17.092730411270168, "enthalpy_of_reaction_ref": 16.538894740340766, "enthalpy_of_reaction_abs_error": 0.5538356709294021 }, "006134": { "activation_energy_pred": 101.29525874834508, "activation_energy_ref": 81.1840866280545, "activation_energy_abs_error": 20.111172120290576, "enthalpy_of_reaction_pred": 94.74191942068865, "enthalpy_of_reaction_ref": 74.71258209820371, "enthalpy_of_reaction_abs_error": 20.029337322484935 }, "010051": { "activation_energy_pred": 100.95745775205432, "activation_energy_ref": 93.28898879379267, "activation_energy_abs_error": 7.668468958261656, "enthalpy_of_reaction_pred": 21.506663429230684, "enthalpy_of_reaction_ref": 21.234200573613634, "enthalpy_of_reaction_abs_error": 0.2724628556170501 }, "008892": { "activation_energy_pred": 96.63360499980627, "activation_energy_ref": 85.94585493658087, "activation_energy_abs_error": 10.687750063225394, "enthalpy_of_reaction_pred": 63.3264267675404, "enthalpy_of_reaction_ref": 55.932416432216996, "enthalpy_of_reaction_abs_error": 7.394010335323401 }, "002594": { "activation_energy_pred": 68.58486227612593, "activation_energy_ref": 52.84051013540011, "activation_energy_abs_error": 15.744352140725823, "enthalpy_of_reaction_pred": 20.909881669154856, "enthalpy_of_reaction_ref": 21.685378425667295, "enthalpy_of_reaction_abs_error": 0.7754967565124389 }, "006908": { "activation_energy_pred": 85.46365205643815, "activation_energy_ref": 101.87675526778912, "activation_energy_abs_error": 16.413103211350972, "enthalpy_of_reaction_pred": 13.399439518718282, "enthalpy_of_reaction_ref": 15.968704512575641, "enthalpy_of_reaction_abs_error": 2.5692649938573595 }, "003446": { "activation_energy_pred": 126.10111190780299, "activation_energy_ref": 103.04872812592657, "activation_energy_abs_error": 23.052383781876415, "enthalpy_of_reaction_pred": 58.259411823470145, "enthalpy_of_reaction_ref": 60.70785559891374, "enthalpy_of_reaction_abs_error": 2.448443775443593 }, "006306": { "activation_energy_pred": 117.70112713388517, "activation_energy_ref": 106.45895070268307, "activation_energy_abs_error": 11.242176431202097, "enthalpy_of_reaction_pred": 84.04488787212176, "enthalpy_of_reaction_ref": 74.88403819978703, "enthalpy_of_reaction_abs_error": 9.160849672334734 }, "010263": { "activation_energy_pred": 140.18741345228045, "activation_energy_ref": 124.12899655237561, "activation_energy_abs_error": 16.05841689990484, "enthalpy_of_reaction_pred": 22.384946019534254, "enthalpy_of_reaction_ref": 20.724364204885205, "enthalpy_of_reaction_abs_error": 1.6605818146490492 }, "003674": { "activation_energy_pred": 134.46731658210047, "activation_energy_ref": 101.80860617262078, "activation_energy_abs_error": 32.65871040947968, "enthalpy_of_reaction_pred": 75.35214223474031, "enthalpy_of_reaction_ref": 76.7957869071688, "enthalpy_of_reaction_abs_error": 1.4436446724284906 }, "001123": { "activation_energy_pred": 85.1258510602056, "activation_energy_ref": 80.81613999805995, "activation_energy_abs_error": 4.309711062145652, "enthalpy_of_reaction_pred": 3.8734514239185955, "enthalpy_of_reaction_ref": 6.523242182098329, "enthalpy_of_reaction_abs_error": 2.6497907581797335 }, "004451": { "activation_energy_pred": 66.81703706231201, "activation_energy_ref": 62.45485132341855, "activation_energy_abs_error": 4.362185738893459, "enthalpy_of_reaction_pred": -49.9945474480337, "enthalpy_of_reaction_ref": -46.71385725220898, "enthalpy_of_reaction_abs_error": 3.280690195824718 }, "005583": { "activation_energy_pred": 89.95640530684614, "activation_energy_ref": 77.91451226259232, "activation_energy_abs_error": 12.041893044253811, "enthalpy_of_reaction_pred": 53.63153817455168, "enthalpy_of_reaction_ref": 23.178151183499722, "enthalpy_of_reaction_abs_error": 30.453386991051957 }, "007449": { "activation_energy_pred": 70.15000689218869, "activation_energy_ref": 58.577240944840014, "activation_energy_abs_error": 11.572765947348671, "enthalpy_of_reaction_pred": -19.862698580720462, "enthalpy_of_reaction_ref": -15.602692180458689, "enthalpy_of_reaction_abs_error": 4.260006400261773 }, "002907": { "activation_energy_pred": 102.07220103975851, "activation_energy_ref": 84.82047729071928, "activation_energy_abs_error": 17.25172374903923, "enthalpy_of_reaction_pred": 15.98924715683097, "enthalpy_of_reaction_ref": 21.837829211261123, "enthalpy_of_reaction_abs_error": 5.848582054430153 }, "008401": { "activation_energy_pred": 94.76443948710221, "activation_energy_ref": 96.06716929323738, "activation_energy_abs_error": 1.3027298061351757, "enthalpy_of_reaction_pred": 22.002104890416376, "enthalpy_of_reaction_ref": 23.9482063089672, "enthalpy_of_reaction_abs_error": 1.9461014185508247 }, "005910": { "activation_energy_pred": 86.43201491242507, "activation_energy_ref": 78.49363866422209, "activation_energy_abs_error": 7.938376248202985, "enthalpy_of_reaction_pred": 19.299696920264978, "enthalpy_of_reaction_ref": 23.041385937889572, "enthalpy_of_reaction_abs_error": 3.7416890176245943 }, "008633": { "activation_energy_pred": 144.62386653662543, "activation_energy_ref": 108.48248683020938, "activation_energy_abs_error": 36.141379706416046, "enthalpy_of_reaction_pred": 109.22232212749077, "enthalpy_of_reaction_ref": 61.26276120249531, "enthalpy_of_reaction_abs_error": 47.95956092499546 }, "002309": { "activation_energy_pred": 98.80679140912252, "activation_energy_ref": 86.55070508414065, "activation_energy_abs_error": 12.25608632498188, "enthalpy_of_reaction_pred": -0.34906102949753404, "enthalpy_of_reaction_ref": 0.1325598655093927, "enthalpy_of_reaction_abs_error": 0.48162089500692673 }, "000806": { "activation_energy_pred": 93.43575556844007, "activation_energy_ref": 84.35109538948745, "activation_energy_abs_error": 9.084660178952618, "enthalpy_of_reaction_pred": 48.823503994295606, "enthalpy_of_reaction_ref": 41.772919684124645, "enthalpy_of_reaction_abs_error": 7.0505843101709615 }, "005548": { "activation_energy_pred": 103.34458479238674, "activation_energy_ref": 82.73762614611769, "activation_energy_abs_error": 20.60695864626905, "enthalpy_of_reaction_pred": 89.13442288260558, "enthalpy_of_reaction_ref": 80.51764925167663, "enthalpy_of_reaction_abs_error": 8.616773630928947 }, "009385": { "activation_energy_pred": 58.98005394884967, "activation_energy_ref": 43.026892716326984, "activation_energy_abs_error": 15.953161232522689, "enthalpy_of_reaction_pred": 21.641783827741165, "enthalpy_of_reaction_ref": 21.571796767762862, "enthalpy_of_reaction_abs_error": 0.06998705997830257 }, "008257": { "activation_energy_pred": 130.54882502535474, "activation_energy_ref": 121.8870368723874, "activation_energy_abs_error": 8.661788152967347, "enthalpy_of_reaction_pred": 66.07387487051892, "enthalpy_of_reaction_ref": 55.52086040543509, "enthalpy_of_reaction_abs_error": 10.553014465083834 }, "011148": { "activation_energy_pred": 145.95255045528756, "activation_energy_ref": 107.84470937927836, "activation_energy_abs_error": 38.10784107600921, "enthalpy_of_reaction_pred": 19.772618315037107, "enthalpy_of_reaction_ref": 7.23112348295399, "enthalpy_of_reaction_abs_error": 12.541494832083117 }, "008859": { "activation_energy_pred": 73.93337805039482, "activation_energy_ref": 87.94151000343845, "activation_energy_abs_error": 14.00813195304363, "enthalpy_of_reaction_pred": 29.749007738224464, "enthalpy_of_reaction_ref": 25.29012334748404, "enthalpy_of_reaction_abs_error": 4.4588843907404225 }, "007811": { "activation_energy_pred": 98.6378909109917, "activation_energy_ref": 71.68069394284976, "activation_energy_abs_error": 26.957196968141943, "enthalpy_of_reaction_pred": 8.152264043339528, "enthalpy_of_reaction_ref": 4.7605010532424785, "enthalpy_of_reaction_abs_error": 3.3917629900970496 }, "008065": { "activation_energy_pred": 70.46528782203677, "activation_energy_ref": 50.984934128879104, "activation_energy_abs_error": 19.480353693157667, "enthalpy_of_reaction_pred": 60.75913919584127, "enthalpy_of_reaction_ref": 48.249914858984994, "enthalpy_of_reaction_abs_error": 12.509224336856278 }, "000208": { "activation_energy_pred": 90.99232836207375, "activation_energy_ref": 75.20237142257974, "activation_energy_abs_error": 15.789956939494004, "enthalpy_of_reaction_pred": 26.224617343803402, "enthalpy_of_reaction_ref": 21.48642686798121, "enthalpy_of_reaction_abs_error": 4.7381904758221935 }, "001920": { "activation_energy_pred": 93.15425473819778, "activation_energy_ref": 70.91841114939598, "activation_energy_abs_error": 22.2358435888018, "enthalpy_of_reaction_pred": 12.284696231028647, "enthalpy_of_reaction_ref": 15.494687826489098, "enthalpy_of_reaction_abs_error": 3.209991595460451 }, "006339": { "activation_energy_pred": 110.25824518271838, "activation_energy_ref": 106.19414761292865, "activation_energy_abs_error": 4.0640975697897375, "enthalpy_of_reaction_pred": 60.33125793392537, "enthalpy_of_reaction_ref": 58.321352881903294, "enthalpy_of_reaction_abs_error": 2.009905052022077 }, "002799": { "activation_energy_pred": 66.16395513620228, "activation_energy_ref": 55.776033546891995, "activation_energy_abs_error": 10.387921589310281, "enthalpy_of_reaction_pred": -1.9817658447718713, "enthalpy_of_reaction_ref": -0.6259156398591585, "enthalpy_of_reaction_abs_error": 1.3558502049127128 }, "009371": { "activation_energy_pred": 152.91125097844633, "activation_energy_ref": 145.75561191822635, "activation_energy_abs_error": 7.155639060219983, "enthalpy_of_reaction_pred": 79.49583445565077, "enthalpy_of_reaction_ref": 74.31339886345086, "enthalpy_of_reaction_abs_error": 5.182435592199909 }, "009143": { "activation_energy_pred": 73.6406171869603, "activation_energy_ref": 57.50508676812751, "activation_energy_abs_error": 16.135530418832786, "enthalpy_of_reaction_pred": 9.886309157504002, "enthalpy_of_reaction_ref": 11.454539824451786, "enthalpy_of_reaction_abs_error": 1.568230666947784 }, "006937": { "activation_energy_pred": 101.88078047518502, "activation_energy_ref": 96.01481222643633, "activation_energy_abs_error": 5.865968248748686, "enthalpy_of_reaction_pred": 87.08509683856391, "enthalpy_of_reaction_ref": 76.7345275520347, "enthalpy_of_reaction_abs_error": 10.350569286529208 }, "003479": { "activation_energy_pred": 149.96112227771664, "activation_energy_ref": 142.59107698735897, "activation_energy_abs_error": 7.370045290357666, "enthalpy_of_reaction_pred": 109.53760305733886, "enthalpy_of_reaction_ref": 67.40730230938061, "enthalpy_of_reaction_abs_error": 42.130300747958245 }, "008091": { "activation_energy_pred": 94.87703981919913, "activation_energy_ref": 71.0278138453723, "activation_energy_abs_error": 23.849225973826833, "enthalpy_of_reaction_pred": 101.65557981102029, "enthalpy_of_reaction_ref": 70.36852405261016, "enthalpy_of_reaction_abs_error": 31.287055758410133 }, "010852": { "activation_energy_pred": 41.52700247487519, "activation_energy_ref": 43.297008552151965, "activation_energy_abs_error": 1.7700060772767756, "enthalpy_of_reaction_pred": -35.8069056046661, "enthalpy_of_reaction_ref": -34.867123142350465, "enthalpy_of_reaction_abs_error": 0.9397824623156339 }, "003821": { "activation_energy_pred": 89.81002487512887, "activation_energy_ref": 61.03109381205286, "activation_energy_abs_error": 28.778931063076016, "enthalpy_of_reaction_pred": 19.70505811579642, "enthalpy_of_reaction_ref": 20.30701865031733, "enthalpy_of_reaction_abs_error": 0.6019605345209129 }, "009527": { "activation_energy_pred": 92.61377314417041, "activation_energy_ref": 88.47324839740759, "activation_energy_abs_error": 4.1405247467628215, "enthalpy_of_reaction_pred": 16.664849149354268, "enthalpy_of_reaction_ref": 17.988195525918854, "enthalpy_of_reaction_abs_error": 1.3233463765645865 }, "000698": { "activation_energy_pred": 133.8930548884382, "activation_energy_ref": 139.2924001768115, "activation_energy_abs_error": 5.399345288373297, "enthalpy_of_reaction_pred": 87.71565869826009, "enthalpy_of_reaction_ref": 87.59131599235116, "enthalpy_of_reaction_abs_error": 0.12434270590892993 }, "004238": { "activation_energy_pred": 60.98433986003511, "activation_energy_ref": 87.27837583678775, "activation_energy_abs_error": 26.29403597675264, "enthalpy_of_reaction_pred": 21.07878216728568, "enthalpy_of_reaction_ref": 17.585049882734893, "enthalpy_of_reaction_abs_error": 3.493732284550788 }, "001578": { "activation_energy_pred": 151.8978479896614, "activation_energy_ref": 100.82440836410387, "activation_energy_abs_error": 51.07343962555751, "enthalpy_of_reaction_pred": 83.40306597921881, "enthalpy_of_reaction_ref": 83.93825635689427, "enthalpy_of_reaction_abs_error": 0.5351903776754625 }, "004836": { "activation_energy_pred": 127.88019715482369, "activation_energy_ref": 127.29481285758084, "activation_energy_abs_error": 0.5853842972428538, "enthalpy_of_reaction_pred": 21.236422632209724, "enthalpy_of_reaction_ref": 20.708608509245096, "enthalpy_of_reaction_abs_error": 0.527814122964628 }, "010638": { "activation_energy_pred": 116.74402431110502, "activation_energy_ref": 122.19568731050822, "activation_energy_abs_error": 5.451662999403197, "enthalpy_of_reaction_pred": 30.019248535245424, "enthalpy_of_reaction_ref": 35.10274905062397, "enthalpy_of_reaction_abs_error": 5.083500515378546 }, "009715": { "activation_energy_pred": 68.12320091456058, "activation_energy_ref": 38.90150037914282, "activation_energy_abs_error": 29.221700535417767, "enthalpy_of_reaction_pred": 15.201044832181651, "enthalpy_of_reaction_ref": 16.309050766809378, "enthalpy_of_reaction_abs_error": 1.1080059346277267 }, "000457": { "activation_energy_pred": 80.34033694633399, "activation_energy_ref": 86.34902486432111, "activation_energy_abs_error": 6.0086879179871175, "enthalpy_of_reaction_pred": 29.58010724009364, "enthalpy_of_reaction_ref": 30.9265654082119, "enthalpy_of_reaction_abs_error": 1.3464581681182608 }, "001585": { "activation_energy_pred": 80.66687790941796, "activation_energy_ref": 64.26228499319404, "activation_energy_abs_error": 16.40459291622392, "enthalpy_of_reaction_pred": 36.25730693305377, "enthalpy_of_reaction_ref": 15.184005324495956, "enthalpy_of_reaction_abs_error": 21.073301608557813 }, "005919": { "activation_energy_pred": 97.1065263945784, "activation_energy_ref": 83.08915235975292, "activation_energy_abs_error": 14.01737403482548, "enthalpy_of_reaction_pred": 92.76015357588767, "enthalpy_of_reaction_ref": 71.21288740407908, "enthalpy_of_reaction_abs_error": 21.547266171808587 }, "005125": { "activation_energy_pred": 92.8051937087148, "activation_energy_ref": 77.86663454648806, "activation_energy_abs_error": 14.938559162226738, "enthalpy_of_reaction_pred": 0.29276086343452334, "enthalpy_of_reaction_ref": -6.610625320492545, "enthalpy_of_reaction_abs_error": 6.9033861839270685 }, "011717": { "activation_energy_pred": 72.08673260413343, "activation_energy_ref": 85.85980663634837, "activation_energy_abs_error": 13.773074032214936, "enthalpy_of_reaction_pred": 74.5639399101201, "enthalpy_of_reaction_ref": 43.13661600690102, "enthalpy_of_reaction_abs_error": 31.427323903219076 }, "007672": { "activation_energy_pred": 189.5964391734742, "activation_energy_ref": 133.71179861333803, "activation_energy_abs_error": 55.88464056013618, "enthalpy_of_reaction_pred": 169.35089946363587, "enthalpy_of_reaction_ref": 113.92755915346788, "enthalpy_of_reaction_abs_error": 55.42334031016799 }, "002300": { "activation_energy_pred": 71.33231037913356, "activation_energy_ref": 65.1043655279791, "activation_energy_abs_error": 6.2279448511544615, "enthalpy_of_reaction_pred": 29.94042830276885, "enthalpy_of_reaction_ref": 27.03500568290474, "enthalpy_of_reaction_abs_error": 2.9054226198641118 }, "011525": { "activation_energy_pred": 116.78906444393215, "activation_energy_ref": 98.84308962913929, "activation_energy_abs_error": 17.945974814792862, "enthalpy_of_reaction_pred": 48.48570299803396, "enthalpy_of_reaction_ref": 27.745488826127257, "enthalpy_of_reaction_abs_error": 20.7402141719067 }, "006592": { "activation_energy_pred": 87.8282590303279, "activation_energy_ref": 87.86871344779502, "activation_energy_abs_error": 0.04045441746711731, "enthalpy_of_reaction_pred": 0.23646069737151265, "enthalpy_of_reaction_ref": -1.400374250166351, "enthalpy_of_reaction_abs_error": 1.6368349475378636 }, "007440": { "activation_energy_pred": 86.12799401578377, "activation_energy_ref": 84.83558571030153, "activation_energy_abs_error": 1.2924083054822404, "enthalpy_of_reaction_pred": 67.84170008433284, "enthalpy_of_reaction_ref": 64.08508429353242, "enthalpy_of_reaction_abs_error": 3.7566157908004243 }, "002132": { "activation_energy_pred": 107.01535561851051, "activation_energy_ref": 97.00001505407272, "activation_energy_abs_error": 10.015340564437793, "enthalpy_of_reaction_pred": 31.640693317342084, "enthalpy_of_reaction_ref": 35.00556559517281, "enthalpy_of_reaction_abs_error": 3.3648722778307274 }, "008408": { "activation_energy_pred": 77.42398834522464, "activation_energy_ref": 68.00161738900351, "activation_energy_abs_error": 9.42237095622113, "enthalpy_of_reaction_pred": 6.575859394069994, "enthalpy_of_reaction_ref": 10.49873499883688, "enthalpy_of_reaction_abs_error": 3.9228756047668867 }, "000665": { "activation_energy_pred": 100.86737748640007, "activation_energy_ref": 79.43596395934583, "activation_energy_abs_error": 21.431413527054247, "enthalpy_of_reaction_pred": 94.39285839122022, "enthalpy_of_reaction_ref": 57.92486938109505, "enthalpy_of_reaction_abs_error": 36.467989010125166 }, "005317": { "activation_energy_pred": 119.91935367605765, "activation_energy_ref": 74.83215747540817, "activation_energy_abs_error": 45.08719620064949, "enthalpy_of_reaction_pred": 83.54944641093607, "enthalpy_of_reaction_ref": 58.47717351876781, "enthalpy_of_reaction_abs_error": 25.072272892168257 }, "007024": { "activation_energy_pred": 76.07278436011984, "activation_energy_ref": 71.15592429239769, "activation_energy_abs_error": 4.916860067722155, "enthalpy_of_reaction_pred": 44.85997230472276, "enthalpy_of_reaction_ref": 48.81452414317755, "enthalpy_of_reaction_abs_error": 3.9545518384547904 }, "010093": { "activation_energy_pred": 133.20619286267902, "activation_energy_ref": 116.3425052423845, "activation_energy_abs_error": 16.863687620294513, "enthalpy_of_reaction_pred": 29.568847206886858, "enthalpy_of_reaction_ref": 30.529560509807197, "enthalpy_of_reaction_abs_error": 0.9607133029203396 }, "008850": { "activation_energy_pred": 57.87657069435227, "activation_energy_ref": 72.09597028497956, "activation_energy_abs_error": 14.21939959062729, "enthalpy_of_reaction_pred": -1.5538845828268677, "enthalpy_of_reaction_ref": 0.0551804201095365, "enthalpy_of_reaction_abs_error": 1.6090650029364042 }, "009982": { "activation_energy_pred": 112.6453722230217, "activation_energy_ref": 91.85436256774119, "activation_energy_abs_error": 20.791009655280504, "enthalpy_of_reaction_pred": 26.438557974761352, "enthalpy_of_reaction_ref": -7.233531173988013, "enthalpy_of_reaction_abs_error": 33.672089148749365 }, "011141": { "activation_energy_pred": 94.71939935427508, "activation_energy_ref": 105.00888146905345, "activation_energy_abs_error": 10.289482114778366, "enthalpy_of_reaction_pred": 56.975768037635135, "enthalpy_of_reaction_ref": 59.77345555994543, "enthalpy_of_reaction_abs_error": 2.797687522310298 }, "007818": { "activation_energy_pred": 125.34668968280312, "activation_energy_ref": 122.97673094226047, "activation_energy_abs_error": 2.3699587405426428, "enthalpy_of_reaction_pred": 46.07605589131708, "enthalpy_of_reaction_ref": 47.67731863440713, "enthalpy_of_reaction_abs_error": 1.6012627430900466 }, "003484": { "activation_energy_pred": 121.96867972009932, "activation_energy_ref": 119.62188582355157, "activation_energy_abs_error": 2.3467938965477515, "enthalpy_of_reaction_pred": 24.389231930748792, "enthalpy_of_reaction_ref": 25.0130358816823, "enthalpy_of_reaction_abs_error": 0.6238039509335067 }, "002556": { "activation_energy_pred": 135.34559917240404, "activation_energy_ref": 121.97028541372856, "activation_energy_abs_error": 13.375313758675475, "enthalpy_of_reaction_pred": 21.101302233699244, "enthalpy_of_reaction_ref": 22.889668710849946, "enthalpy_of_reaction_abs_error": 1.7883664771507028 }, "000201": { "activation_energy_pred": 79.7210351198446, "activation_energy_ref": 73.51568908267654, "activation_energy_abs_error": 6.205346037168056, "enthalpy_of_reaction_pred": 0.5404815940128174, "enthalpy_of_reaction_ref": -4.344241090060677, "enthalpy_of_reaction_abs_error": 4.884722684073495 }, "005773": { "activation_energy_pred": 105.86683223120053, "activation_energy_ref": 75.67522696510423, "activation_energy_abs_error": 30.191605266096303, "enthalpy_of_reaction_pred": 99.95531479647616, "enthalpy_of_reaction_ref": 72.8224869222031, "enthalpy_of_reaction_abs_error": 27.13282787427306 }, "000033": { "activation_energy_pred": 130.72898555669235, "activation_energy_ref": 112.54346224744222, "activation_energy_abs_error": 18.18552330925013, "enthalpy_of_reaction_pred": 42.923246592778014, "enthalpy_of_reaction_ref": 43.50748124610982, "enthalpy_of_reaction_abs_error": 0.584234653331805 }, "005541": { "activation_energy_pred": 105.90061233079177, "activation_energy_ref": 84.3038561642752, "activation_energy_abs_error": 21.59675616651657, "enthalpy_of_reaction_pred": 90.81216783070704, "enthalpy_of_reaction_ref": 52.27153074985836, "enthalpy_of_reaction_abs_error": 38.54063708084868 }, "004493": { "activation_energy_pred": 123.22980343949166, "activation_energy_ref": 102.80825991538586, "activation_energy_abs_error": 20.4215435241058, "enthalpy_of_reaction_pred": 13.241799053794239, "enthalpy_of_reaction_ref": 12.337696625938406, "enthalpy_of_reaction_abs_error": 0.9041024278558325 }, "007216": { "activation_energy_pred": 64.67763075258699, "activation_energy_ref": 57.073345519340364, "activation_energy_abs_error": 7.604285233246628, "enthalpy_of_reaction_pred": -21.934544691175688, "enthalpy_of_reaction_ref": -21.321676520601613, "enthalpy_of_reaction_abs_error": 0.6128681705740746 }, "011373": { "activation_energy_pred": 102.71402293266146, "activation_energy_ref": 90.6520211387251, "activation_energy_abs_error": 12.06200179393636, "enthalpy_of_reaction_pred": 25.267514521052362, "enthalpy_of_reaction_ref": 25.760194567847066, "enthalpy_of_reaction_abs_error": 0.49268004679470323 }, "002764": { "activation_energy_pred": 122.05875998578267, "activation_energy_ref": 87.37268937780755, "activation_energy_abs_error": 34.686070607975125, "enthalpy_of_reaction_pred": 64.39612992238835, "enthalpy_of_reaction_ref": 78.21851285573211, "enthalpy_of_reaction_abs_error": 13.82238293334376 }, "010067": { "activation_energy_pred": 98.02984911770909, "activation_energy_ref": 75.94129712198628, "activation_energy_abs_error": 22.08855199572281, "enthalpy_of_reaction_pred": 30.19940906658303, "enthalpy_of_reaction_ref": 30.88252259066212, "enthalpy_of_reaction_abs_error": 0.68311352407909 }, "009976": { "activation_energy_pred": 81.50012036689441, "activation_energy_ref": 47.4467672695464, "activation_energy_abs_error": 34.05335309734801, "enthalpy_of_reaction_pred": 19.817658447893336, "enthalpy_of_reaction_ref": 13.403755175881088, "enthalpy_of_reaction_abs_error": 6.413903272012249 }, "006102": { "activation_energy_pred": 97.80464845354436, "activation_energy_ref": 90.98280107422033, "activation_energy_abs_error": 6.821847379324026, "enthalpy_of_reaction_pred": 109.76280372150359, "enthalpy_of_reaction_ref": 77.68982704429072, "enthalpy_of_reaction_abs_error": 32.072976677212864 }, "008098": { "activation_energy_pred": 109.80784385433071, "activation_energy_ref": 114.74335099561722, "activation_energy_abs_error": 4.935507141286507, "enthalpy_of_reaction_pred": 62.38058397793793, "enthalpy_of_reaction_ref": 57.556698102736846, "enthalpy_of_reaction_abs_error": 4.823885875201086 }, "003470": { "activation_energy_pred": 83.18912534823176, "activation_energy_ref": 77.93163247746998, "activation_energy_abs_error": 5.25749287076178, "enthalpy_of_reaction_pred": 69.94732629440841, "enthalpy_of_reaction_ref": 52.37496212866972, "enthalpy_of_reaction_abs_error": 17.57236416573869 }, "001327": { "activation_energy_pred": 65.98379460486467, "activation_energy_ref": 45.72632849798538, "activation_energy_abs_error": 20.257466106879292, "enthalpy_of_reaction_pred": -13.804800714249723, "enthalpy_of_reaction_ref": -12.51410346335615, "enthalpy_of_reaction_abs_error": 1.2906972508935723 }, "005787": { "activation_energy_pred": 66.60309643135406, "activation_energy_ref": 66.64916427861317, "activation_energy_abs_error": 0.04606784725910984, "enthalpy_of_reaction_pred": -12.217136031773407, "enthalpy_of_reaction_ref": -11.206724796065828, "enthalpy_of_reaction_abs_error": 1.0104112357075792 }, "004655": { "activation_energy_pred": 106.45235395806958, "activation_energy_ref": 81.17432766381535, "activation_energy_abs_error": 25.278026294254232, "enthalpy_of_reaction_pred": 71.02828948249226, "enthalpy_of_reaction_ref": 48.91441442343057, "enthalpy_of_reaction_abs_error": 22.113875059061684 }, "001115": { "activation_energy_pred": 110.23572511627572, "activation_energy_ref": 80.73965324758319, "activation_energy_abs_error": 29.496071868692525, "enthalpy_of_reaction_pred": 96.83628559755743, "enthalpy_of_reaction_ref": 44.51431714836508, "enthalpy_of_reaction_abs_error": 52.321968449192354 }, "001929": { "activation_energy_pred": 90.66578739901888, "activation_energy_ref": 91.51009563441039, "activation_energy_abs_error": 0.8443082353915088, "enthalpy_of_reaction_pred": -5.05575491086347, "enthalpy_of_reaction_ref": -3.8519247851800174, "enthalpy_of_reaction_abs_error": 1.203830125683453 }, "004467": { "activation_energy_pred": 74.82292067393428, "activation_energy_ref": 73.90412602983997, "activation_energy_abs_error": 0.9187946440943051, "enthalpy_of_reaction_pred": 7.848243146698223, "enthalpy_of_reaction_ref": 9.432254637009464, "enthalpy_of_reaction_abs_error": 1.5840114903112408 }, "010255": { "activation_energy_pred": 126.54025320295477, "activation_energy_ref": 119.0321151673852, "activation_energy_abs_error": 7.508138035569573, "enthalpy_of_reaction_pred": 76.8384666183556, "enthalpy_of_reaction_ref": 73.67511162383016, "enthalpy_of_reaction_abs_error": 3.1633549945254344 }, "006330": { "activation_energy_pred": 101.52045941250981, "activation_energy_ref": 86.43545607087435, "activation_energy_abs_error": 15.085003341635456, "enthalpy_of_reaction_pred": 15.26860503142234, "enthalpy_of_reaction_ref": 16.03152310315636, "enthalpy_of_reaction_abs_error": 0.7629180717340205 }, "011387": { "activation_energy_pred": 83.39180594601203, "activation_energy_ref": 49.931243664672365, "activation_energy_abs_error": 33.46056228133966, "enthalpy_of_reaction_pred": 53.66531827420113, "enthalpy_of_reaction_ref": 25.200367407640442, "enthalpy_of_reaction_abs_error": 28.464950866560685 }, "003642": { "activation_energy_pred": 80.77947824148578, "activation_energy_ref": 67.30717890939559, "activation_energy_abs_error": 13.472299332090188, "enthalpy_of_reaction_pred": 59.04761414809036, "enthalpy_of_reaction_ref": 52.33745864982484, "enthalpy_of_reaction_abs_error": 6.710155498265522 }, "009378": { "activation_energy_pred": 100.61965675579268, "activation_energy_ref": 102.6448474182107, "activation_energy_abs_error": 2.0251906624180265, "enthalpy_of_reaction_pred": 107.8485980759724, "enthalpy_of_reaction_ref": 76.79769259062596, "enthalpy_of_reaction_abs_error": 31.050905485346448 }, "002790": { "activation_energy_pred": 96.65612506621983, "activation_energy_ref": 75.23337013841956, "activation_energy_abs_error": 21.42275492780027, "enthalpy_of_reaction_pred": 70.7580486854713, "enthalpy_of_reaction_ref": 27.309376660268754, "enthalpy_of_reaction_abs_error": 43.44867202520254 }, "001571": { "activation_energy_pred": 83.3467658131558, "activation_energy_ref": 67.39832817122806, "activation_energy_abs_error": 15.94843764192774, "enthalpy_of_reaction_pred": 23.319528775900835, "enthalpy_of_reaction_ref": 26.37945653675706, "enthalpy_of_reaction_abs_error": 3.059927760856226 }, "004003": { "activation_energy_pred": 92.81645374195068, "activation_energy_ref": 70.07963056131848, "activation_energy_abs_error": 22.7368231806322, "enthalpy_of_reaction_pred": 64.37360985597479, "enthalpy_of_reaction_ref": 21.491155339957913, "enthalpy_of_reaction_abs_error": 42.88245451601688 }, "006754": { "activation_energy_pred": 102.42126206922694, "activation_energy_ref": 105.49044947838411, "activation_energy_abs_error": 3.0691874091571663, "enthalpy_of_reaction_pred": 60.53393853167654, "enthalpy_of_reaction_ref": 65.38689362621517, "enthalpy_of_reaction_abs_error": 4.852955094538629 }, "010631": { "activation_energy_pred": 92.96283417366794, "activation_energy_ref": 103.34220356575679, "activation_energy_abs_error": 10.379369392088847, "enthalpy_of_reaction_pred": 38.30663297709543, "enthalpy_of_reaction_ref": 36.47874700586544, "enthalpy_of_reaction_abs_error": 1.827885971229989 }, "007686": { "activation_energy_pred": 84.60788953257725, "activation_energy_ref": 66.51361633857596, "activation_energy_abs_error": 18.09427319400129, "enthalpy_of_reaction_pred": 52.719475484627765, "enthalpy_of_reaction_ref": 16.26746207594988, "enthalpy_of_reaction_abs_error": 36.452013408677885 }, "003226": { "activation_energy_pred": 127.20459516227129, "activation_energy_ref": 104.71911134701804, "activation_energy_abs_error": 22.485483815253247, "enthalpy_of_reaction_pred": 85.63255255456897, "enthalpy_of_reaction_ref": 81.00693361915182, "enthalpy_of_reaction_abs_error": 4.625618935417151 }, "006566": { "activation_energy_pred": 130.16598389623687, "activation_energy_ref": 105.21914827721776, "activation_energy_abs_error": 24.94683561901911, "enthalpy_of_reaction_pred": 31.2015520221903, "enthalpy_of_reaction_ref": 29.33777027571341, "enthalpy_of_reaction_abs_error": 1.8637817464768887 }, "010403": { "activation_energy_pred": 94.3365582251572, "activation_energy_ref": 100.70492347379331, "activation_energy_abs_error": 6.36836524863611, "enthalpy_of_reaction_pred": 94.76443948710221, "enthalpy_of_reaction_ref": 91.01315213757334, "enthalpy_of_reaction_abs_error": 3.751287349528866 }, "003828": { "activation_energy_pred": 81.52264043330797, "activation_energy_ref": 67.86605401226552, "activation_energy_abs_error": 13.656586421042448, "enthalpy_of_reaction_pred": -1.7115250477509107, "enthalpy_of_reaction_ref": -2.3272229659196455, "enthalpy_of_reaction_abs_error": 0.6156979181687348 }, "003014": { "activation_energy_pred": 93.77355656470172, "activation_energy_ref": 75.3672156453249, "activation_energy_abs_error": 18.406340919376817, "enthalpy_of_reaction_pred": -13.050378489249852, "enthalpy_of_reaction_ref": -13.804138585168403, "enthalpy_of_reaction_abs_error": 0.7537600959185511 }, "000691": { "activation_energy_pred": 91.0824086277571, "activation_energy_ref": 63.18676247118856, "activation_energy_abs_error": 27.895646156568546, "enthalpy_of_reaction_pred": 78.09959033774794, "enthalpy_of_reaction_ref": 52.433864809339866, "enthalpy_of_reaction_abs_error": 25.665725528408075 }, "001743": { "activation_energy_pred": 99.59499373377184, "activation_energy_ref": 75.3345787532453, "activation_energy_abs_error": 24.260414980526548, "enthalpy_of_reaction_pred": 45.2653335002542, "enthalpy_of_reaction_ref": 27.712199136061827, "enthalpy_of_reaction_abs_error": 17.553134364192374 }, "004231": { "activation_energy_pred": 91.17248889344046, "activation_energy_ref": 75.479665276187, "activation_energy_abs_error": 15.692823617253453, "enthalpy_of_reaction_pred": 70.510327954893, "enthalpy_of_reaction_ref": 49.48664154688595, "enthalpy_of_reaction_abs_error": 21.023686408007052 }, "007229": { "activation_energy_pred": 101.45289921324002, "activation_energy_ref": 78.01892927050358, "activation_energy_abs_error": 23.43396994273644, "enthalpy_of_reaction_pred": 102.21858147144667, "enthalpy_of_reaction_ref": 72.59348983547534, "enthalpy_of_reaction_abs_error": 29.62509163597133 }, "008261": { "activation_energy_pred": 59.36289507796755, "activation_energy_ref": 68.56876927881967, "activation_energy_abs_error": 9.205874200852122, "enthalpy_of_reaction_pred": -2.9050885679316707, "enthalpy_of_reaction_ref": 8.312544907501433, "enthalpy_of_reaction_abs_error": 11.217633475433104 }, "003689": { "activation_energy_pred": 129.63676233543083, "activation_energy_ref": 103.33645325741963, "activation_energy_abs_error": 26.300309078011196, "enthalpy_of_reaction_pred": 91.11618872737745, "enthalpy_of_reaction_ref": 75.09843696941971, "enthalpy_of_reaction_abs_error": 16.01775175795774 }, "000830": { "activation_energy_pred": 123.50004423651262, "activation_energy_ref": 108.03179341548821, "activation_energy_abs_error": 15.468250821024412, "enthalpy_of_reaction_pred": 72.33445333474083, "enthalpy_of_reaction_ref": 62.75237545426353, "enthalpy_of_reaction_abs_error": 9.5820778804773 }, "007827": { "activation_energy_pred": 118.61318982377998, "activation_energy_ref": 82.31777896243148, "activation_energy_abs_error": 36.2954108613485, "enthalpy_of_reaction_pred": 72.2894132018846, "enthalpy_of_reaction_ref": 34.98845573424478, "enthalpy_of_reaction_abs_error": 37.30095746763982 }, "008053": { "activation_energy_pred": 91.81431078631431, "activation_energy_ref": 53.938830138533376, "activation_energy_abs_error": 37.87548064778093, "enthalpy_of_reaction_pred": 18.691655126953265, "enthalpy_of_reaction_ref": 17.230940212699352, "enthalpy_of_reaction_abs_error": 1.4607149142539129 }, "010890": { "activation_energy_pred": 85.1258510601765, "activation_energy_ref": 78.69506035014638, "activation_energy_abs_error": 6.430790710030124, "enthalpy_of_reaction_pred": 55.81598461710382, "enthalpy_of_reaction_ref": 50.82735665378277, "enthalpy_of_reaction_abs_error": 4.988627963321051 }, "011942": { "activation_energy_pred": 91.90439105199766, "activation_energy_ref": 101.60605641294387, "activation_energy_abs_error": 9.701665360946208, "enthalpy_of_reaction_pred": 34.65838221737067, "enthalpy_of_reaction_ref": 34.20991366892122, "enthalpy_of_reaction_abs_error": 0.44846854844945483 }, "009181": { "activation_energy_pred": 103.47970519089722, "activation_energy_ref": 70.23280724982033, "activation_energy_abs_error": 33.246897941076895, "enthalpy_of_reaction_pred": 80.35159697956988, "enthalpy_of_reaction_ref": 50.97569185582688, "enthalpy_of_reaction_abs_error": 29.375905123742996 }, "002569": { "activation_energy_pred": 104.81964914273703, "activation_energy_ref": 63.62856018645107, "activation_energy_abs_error": 41.19108895628597, "enthalpy_of_reaction_pred": 33.746319527417654, "enthalpy_of_reaction_ref": 14.098487769195344, "enthalpy_of_reaction_abs_error": 19.64783175822231 }, "001788": { "activation_energy_pred": 97.87220865278505, "activation_energy_ref": 81.43779930402525, "activation_energy_abs_error": 16.4344093487598, "enthalpy_of_reaction_pred": 38.73451423901133, "enthalpy_of_reaction_ref": 1.2185734670201782, "enthalpy_of_reaction_abs_error": 37.515940771991154 }, "005328": { "activation_energy_pred": 80.41915717881056, "activation_energy_ref": 71.04862789463368, "activation_energy_abs_error": 9.370529284176882, "enthalpy_of_reaction_pred": 69.42936476680916, "enthalpy_of_reaction_ref": 56.404305484727956, "enthalpy_of_reaction_abs_error": 13.025059282081202 }, "002931": { "activation_energy_pred": 130.06464359737583, "activation_energy_ref": 127.2365235046891, "activation_energy_abs_error": 2.8281200926867314, "enthalpy_of_reaction_pred": 51.323231366695836, "enthalpy_of_reaction_ref": 57.49977753616986, "enthalpy_of_reaction_abs_error": 6.1765461694740225 }, "008437": { "activation_energy_pred": 125.72953081189189, "activation_energy_ref": 116.67325555940624, "activation_energy_abs_error": 9.056275252485648, "enthalpy_of_reaction_pred": 43.30608772186679, "enthalpy_of_reaction_ref": 39.04749013922992, "enthalpy_of_reaction_abs_error": 4.258597582636867 }, "011728": { "activation_energy_pred": 41.69590297297691, "activation_energy_ref": 47.77086780613172, "activation_energy_abs_error": 6.074964833154809, "enthalpy_of_reaction_pred": -36.032106268859934, "enthalpy_of_reaction_ref": -39.64095644958434, "enthalpy_of_reaction_abs_error": 3.608850180724403 }, "008605": { "activation_energy_pred": 94.50545872328803, "activation_energy_ref": 110.42262965004193, "activation_energy_abs_error": 15.917170926753897, "enthalpy_of_reaction_pred": -31.34793245390756, "enthalpy_of_reaction_ref": -27.895345048455056, "enthalpy_of_reaction_abs_error": 3.4525874054525048 }, "000468": { "activation_energy_pred": 75.46474256683723, "activation_energy_ref": 62.08853810047731, "activation_energy_abs_error": 13.376204466359923, "enthalpy_of_reaction_pred": -34.12916065653553, "enthalpy_of_reaction_ref": -31.88484908445389, "enthalpy_of_reaction_abs_error": 2.2443115720816422 }, "005926": { "activation_energy_pred": 137.68768607988022, "activation_energy_ref": 95.85600401705597, "activation_energy_abs_error": 41.83168206282426, "enthalpy_of_reaction_pred": 96.76872539828764, "enthalpy_of_reaction_ref": 60.61905805426068, "enthalpy_of_reaction_abs_error": 36.149667344026966 }, "006559": { "activation_energy_pred": 37.315750054694945, "activation_energy_ref": 52.66450251956121, "activation_energy_abs_error": 15.348752464866266, "enthalpy_of_reaction_pred": -52.04387349207536, "enthalpy_of_reaction_ref": -40.205398941761814, "enthalpy_of_reaction_abs_error": 11.83847455031355 }, "003817": { "activation_energy_pred": 96.45344446846866, "activation_energy_ref": 71.12442865179037, "activation_energy_abs_error": 25.329015816678293, "enthalpy_of_reaction_pred": 75.97144406125881, "enthalpy_of_reaction_ref": 55.207543681462994, "enthalpy_of_reaction_abs_error": 20.763900379795814 }, "009511": { "activation_energy_pred": 70.66796841981704, "activation_energy_ref": 68.25793554703705, "activation_energy_abs_error": 2.4100328727799933, "enthalpy_of_reaction_pred": 7.94958344558836, "enthalpy_of_reaction_ref": 7.3638853437732905, "enthalpy_of_reaction_abs_error": 0.5856981018150691 }, "009723": { "activation_energy_pred": 94.74191942068865, "activation_energy_ref": 73.85182782335323, "activation_energy_abs_error": 20.890091597335413, "enthalpy_of_reaction_pred": 12.566197061270941, "enthalpy_of_reaction_ref": 15.827313392714132, "enthalpy_of_reaction_abs_error": 3.2611163314431906 }, "003219": { "activation_energy_pred": 137.30484495076234, "activation_energy_ref": 120.06434857333079, "activation_energy_abs_error": 17.240496377431555, "enthalpy_of_reaction_pred": 33.611199128907174, "enthalpy_of_reaction_ref": 29.0314953373163, "enthalpy_of_reaction_abs_error": 4.579703791590873 }, "004800": { "activation_energy_pred": 67.96556044963654, "activation_energy_ref": 54.35151442728238, "activation_energy_abs_error": 13.61404602235416, "enthalpy_of_reaction_pred": 8.872906168719055, "enthalpy_of_reaction_ref": 10.459921342990128, "enthalpy_of_reaction_abs_error": 1.5870151742710732 }, "008295": { "activation_energy_pred": 133.65659419103758, "activation_energy_ref": 112.41388060458121, "activation_energy_abs_error": 21.242713586456375, "enthalpy_of_reaction_pred": 28.06000275685801, "enthalpy_of_reaction_ref": 26.213517184456578, "enthalpy_of_reaction_abs_error": 1.8464855724014342 }, "009347": { "activation_energy_pred": 79.69851505343104, "activation_energy_ref": 74.38928546395618, "activation_energy_abs_error": 5.309229589474853, "enthalpy_of_reaction_pred": 3.073989066062495, "enthalpy_of_reaction_ref": 4.4383464233833365, "enthalpy_of_reaction_abs_error": 1.3643573573208414 }, "001916": { "activation_energy_pred": 108.16387900582049, "activation_energy_ref": 95.38889633555664, "activation_energy_abs_error": 12.774982670263853, "enthalpy_of_reaction_pred": 107.21803621627623, "enthalpy_of_reaction_ref": 87.51883670545067, "enthalpy_of_reaction_abs_error": 19.699199510825565 }, "004458": { "activation_energy_pred": 102.10598113937886, "activation_energy_ref": 54.73980918081361, "activation_energy_abs_error": 47.366171958565246, "enthalpy_of_reaction_pred": 15.268605031451443, "enthalpy_of_reaction_ref": 16.04947326204274, "enthalpy_of_reaction_abs_error": 0.7808682305912953 }, "001318": { "activation_energy_pred": 102.77032309872448, "activation_energy_ref": 93.81379534178996, "activation_energy_abs_error": 8.95652775693452, "enthalpy_of_reaction_pred": 43.92538954838528, "enthalpy_of_reaction_ref": 28.486797241697786, "enthalpy_of_reaction_abs_error": 15.438592306687497 }, "010058": { "activation_energy_pred": 143.27266255154973, "activation_energy_ref": 120.90545602925704, "activation_energy_abs_error": 22.36720652229269, "enthalpy_of_reaction_pred": 87.08509683856391, "enthalpy_of_reaction_ref": 90.31223945468082, "enthalpy_of_reaction_abs_error": 3.2271426161169074 }, "009949": { "activation_energy_pred": 56.86316770553822, "activation_energy_ref": 58.25961153674871, "activation_energy_abs_error": 1.3964438312104903, "enthalpy_of_reaction_pred": 8.422504840331385, "enthalpy_of_reaction_ref": -2.689702231582487, "enthalpy_of_reaction_abs_error": 11.112207071913872 }, "010864": { "activation_energy_pred": 111.85716989840148, "activation_energy_ref": 101.04236580253928, "activation_energy_abs_error": 10.8148040958622, "enthalpy_of_reaction_pred": 63.88942842796678, "enthalpy_of_reaction_ref": 59.61638241421315, "enthalpy_of_reaction_abs_error": 4.273046013753628 }, "009175": { "activation_energy_pred": 126.36009267161717, "activation_energy_ref": 103.12725792164565, "activation_energy_abs_error": 23.232834749971516, "enthalpy_of_reaction_pred": 82.22076249227393, "enthalpy_of_reaction_ref": 75.82843829217018, "enthalpy_of_reaction_abs_error": 6.392324200103758 }, "006901": { "activation_energy_pred": 108.02875860731001, "activation_energy_ref": 70.69671055435902, "activation_energy_abs_error": 37.332048052950995, "enthalpy_of_reaction_pred": 83.75212700868724, "enthalpy_of_reaction_ref": 62.955137061100686, "enthalpy_of_reaction_abs_error": 20.796989947586553 }, "006561": { "activation_energy_pred": 75.2395419026725, "activation_energy_ref": 72.07346465848968, "activation_energy_abs_error": 3.1660772441828158, "enthalpy_of_reaction_pred": 53.95807913763565, "enthalpy_of_reaction_ref": 34.88898362632608, "enthalpy_of_reaction_abs_error": 19.06909551130957 }, "010404": { "activation_energy_pred": 100.34941595877171, "activation_energy_ref": 108.55848067210172, "activation_energy_abs_error": 8.209064713330008, "enthalpy_of_reaction_pred": -7.5667423164704815, "enthalpy_of_reaction_ref": -6.025301823683549, "enthalpy_of_reaction_abs_error": 1.5414404927869327 }, "009529": { "activation_energy_pred": 98.64915094422759, "activation_energy_ref": 92.19644143842743, "activation_energy_abs_error": 6.452709505800158, "enthalpy_of_reaction_pred": 61.78380221789121, "enthalpy_of_reaction_ref": 65.73880243240274, "enthalpy_of_reaction_abs_error": 3.9550002145115286 }, "003013": { "activation_energy_pred": 97.64700798862032, "activation_energy_ref": 75.48524559225189, "activation_energy_abs_error": 22.16176239636843, "enthalpy_of_reaction_pred": 25.571535417693667, "enthalpy_of_reaction_ref": 26.851150810311083, "enthalpy_of_reaction_abs_error": 1.2796153926174156 }, "000696": { "activation_energy_pred": 123.53382433613297, "activation_energy_ref": 134.34788423610735, "activation_energy_abs_error": 10.814059899974382, "enthalpy_of_reaction_pred": 105.57407136776601, "enthalpy_of_reaction_ref": 112.80645992979407, "enthalpy_of_reaction_abs_error": 7.2323885620280635 }, "001744": { "activation_energy_pred": 76.47814555565128, "activation_energy_ref": 54.486790844006464, "activation_energy_abs_error": 21.991354711644817, "enthalpy_of_reaction_pred": 35.97580610282603, "enthalpy_of_reaction_ref": 26.974484090605984, "enthalpy_of_reaction_abs_error": 9.001322012220044 }, "004236": { "activation_energy_pred": 77.35642814595485, "activation_energy_ref": 73.09842704969924, "activation_energy_abs_error": 4.258001096255612, "enthalpy_of_reaction_pred": 43.08088705770206, "enthalpy_of_reaction_ref": 40.76390036279918, "enthalpy_of_reaction_abs_error": 2.31698669490288 }, "004838": { "activation_energy_pred": 141.009395876521, "activation_energy_ref": 119.67763539467705, "activation_energy_abs_error": 21.331760481843958, "enthalpy_of_reaction_pred": 38.04765221325215, "enthalpy_of_reaction_ref": 40.592659936170094, "enthalpy_of_reaction_abs_error": 2.545007722917944 }, "001576": { "activation_energy_pred": 124.10808602982434, "activation_energy_ref": 119.82385118369712, "activation_energy_abs_error": 4.2842348461272195, "enthalpy_of_reaction_pred": 24.670732760976534, "enthalpy_of_reaction_ref": 29.671676212281454, "enthalpy_of_reaction_abs_error": 5.00094345130492 }, "004004": { "activation_energy_pred": 81.623980732169, "activation_energy_ref": 51.964326281740796, "activation_energy_abs_error": 29.659654450428206, "enthalpy_of_reaction_pred": -2.375867007096531, "enthalpy_of_reaction_ref": -2.5284848251903895, "enthalpy_of_reaction_abs_error": 0.15261781809385866 }, "006753": { "activation_energy_pred": 86.58965537734912, "activation_energy_ref": 95.71920086990576, "activation_energy_abs_error": 9.129545492556645, "enthalpy_of_reaction_pred": 50.219748112227535, "enthalpy_of_reaction_ref": 45.81249809588189, "enthalpy_of_reaction_abs_error": 4.4072500163456425 }, "007681": { "activation_energy_pred": 71.72641154145822, "activation_energy_ref": 58.96084606923978, "activation_energy_abs_error": 12.76556547221844, "enthalpy_of_reaction_pred": 32.87929697034997, "enthalpy_of_reaction_ref": 30.417677645513322, "enthalpy_of_reaction_abs_error": 2.461619324836647 }, "010636": { "activation_energy_pred": 72.85241486234008, "activation_energy_ref": 54.129560067347484, "activation_energy_abs_error": 18.7228547949926, "enthalpy_of_reaction_pred": 8.264864375407342, "enthalpy_of_reaction_ref": 12.628547444735887, "enthalpy_of_reaction_abs_error": 4.363683069328545 }, "003221": { "activation_energy_pred": 90.50814693406573, "activation_energy_ref": 91.45300087120268, "activation_energy_abs_error": 0.9448539371369407, "enthalpy_of_reaction_pred": -5.393555907125119, "enthalpy_of_reaction_ref": -4.1836891574494075, "enthalpy_of_reaction_abs_error": 1.2098667496757116 }, "001112": { "activation_energy_pred": 103.25450452667428, "activation_energy_ref": 85.89753124953131, "activation_energy_abs_error": 17.35697327714297, "enthalpy_of_reaction_pred": 1.1485233872954268, "enthalpy_of_reaction_ref": -2.651830718445126, "enthalpy_of_reaction_abs_error": 3.8003541057405528 }, "004460": { "activation_energy_pred": 124.14186612944468, "activation_energy_ref": 113.25459900460555, "activation_energy_abs_error": 10.887267124839127, "enthalpy_of_reaction_pred": 88.71780165386735, "enthalpy_of_reaction_ref": 59.37391263680183, "enthalpy_of_reaction_abs_error": 29.34388901706552 }, "010252": { "activation_energy_pred": 97.30920699232956, "activation_energy_ref": 72.30498270169483, "activation_energy_abs_error": 25.00422429063474, "enthalpy_of_reaction_pred": 84.18000827063224, "enthalpy_of_reaction_ref": 58.5418271352537, "enthalpy_of_reaction_abs_error": 25.638181135378545 }, "011380": { "activation_energy_pred": 115.48290059171268, "activation_energy_ref": 112.99801848491188, "activation_energy_abs_error": 2.4848821068007965, "enthalpy_of_reaction_pred": 68.16824104741681, "enthalpy_of_reaction_ref": 63.910680027038325, "enthalpy_of_reaction_abs_error": 4.257561020378489 }, "006337": { "activation_energy_pred": 134.71503731270786, "activation_energy_ref": 120.65154016567976, "activation_energy_abs_error": 14.063497147028102, "enthalpy_of_reaction_pred": 103.27702459311695, "enthalpy_of_reaction_ref": 102.53200151509373, "enthalpy_of_reaction_abs_error": 0.7450230780232232 }, "003645": { "activation_energy_pred": 90.56444710012875, "activation_energy_ref": 77.6466165552556, "activation_energy_abs_error": 12.91783054487314, "enthalpy_of_reaction_pred": 21.900764591555344, "enthalpy_of_reaction_ref": -6.593777319183573, "enthalpy_of_reaction_abs_error": 28.494541910738917 }, "002797": { "activation_energy_pred": 148.06943669858447, "activation_energy_ref": 127.20440399418294, "activation_energy_abs_error": 20.86503270440153, "enthalpy_of_reaction_pred": 33.149537767341826, "enthalpy_of_reaction_ref": 32.812360638490645, "enthalpy_of_reaction_abs_error": 0.3371771288511809 }, "010060": { "activation_energy_pred": 98.05236918412265, "activation_energy_ref": 71.94210088872933, "activation_energy_abs_error": 26.110268295393325, "enthalpy_of_reaction_pred": 84.2025283370458, "enthalpy_of_reaction_ref": 66.61907287861686, "enthalpy_of_reaction_abs_error": 17.583455458428944 }, "006105": { "activation_energy_pred": 132.53059087015572, "activation_energy_ref": 110.51830520026851, "activation_energy_abs_error": 22.012285669887206, "enthalpy_of_reaction_pred": 102.0159008736955, "enthalpy_of_reaction_ref": 74.5607978531043, "enthalpy_of_reaction_abs_error": 27.455103020591196 }, "009971": { "activation_energy_pred": 141.08821610899759, "activation_energy_ref": 117.08857093262486, "activation_energy_abs_error": 23.999645176372724, "enthalpy_of_reaction_pred": 6.688459726166911, "enthalpy_of_reaction_ref": 8.977320638892706, "enthalpy_of_reaction_abs_error": 2.288860912725795 }, "003477": { "activation_energy_pred": 65.75859394067083, "activation_energy_ref": 64.42300923985022, "activation_energy_abs_error": 1.3355847008206183, "enthalpy_of_reaction_pred": 24.05143093445804, "enthalpy_of_reaction_ref": 24.74106349644717, "enthalpy_of_reaction_abs_error": 0.6896325619891286 }, "006939": { "activation_energy_pred": 103.84002625357243, "activation_energy_ref": 77.29867825238034, "activation_energy_abs_error": 26.54134800119209, "enthalpy_of_reaction_pred": 18.17369359935401, "enthalpy_of_reaction_ref": 18.978129147348227, "enthalpy_of_reaction_abs_error": 0.8044355479942169 }, "001320": { "activation_energy_pred": 143.45282308291644, "activation_energy_ref": 122.44206703655072, "activation_energy_abs_error": 21.010756046365714, "enthalpy_of_reaction_pred": 124.69360775669338, "enthalpy_of_reaction_ref": 91.89087156963069, "enthalpy_of_reaction_abs_error": 32.80273618706269 }, "005780": { "activation_energy_pred": 90.89098806321272, "activation_energy_ref": 72.78172233951045, "activation_energy_abs_error": 18.109265723702265, "enthalpy_of_reaction_pred": 78.93283279522439, "enthalpy_of_reaction_ref": 65.65181092271814, "enthalpy_of_reaction_abs_error": 13.281021872506244 }, "004652": { "activation_energy_pred": 57.26852890106966, "activation_energy_ref": 44.19973392205429, "activation_energy_abs_error": 13.068794979015365, "enthalpy_of_reaction_pred": 49.994547448062804, "enthalpy_of_reaction_ref": 42.2909850863507, "enthalpy_of_reaction_abs_error": 7.703562361712102 }, "000034": { "activation_energy_pred": 135.09787844179664, "activation_energy_ref": 126.00333716234309, "activation_energy_abs_error": 9.094541279453551, "enthalpy_of_reaction_pred": 34.23050095542567, "enthalpy_of_reaction_ref": 35.99330111374729, "enthalpy_of_reaction_abs_error": 1.7628001583216246 }, "005546": { "activation_energy_pred": 65.46583307723631, "activation_energy_ref": 53.90391795997857, "activation_energy_abs_error": 11.56191511725774, "enthalpy_of_reaction_pred": 6.710979792580474, "enthalpy_of_reaction_ref": 6.037471804796951, "enthalpy_of_reaction_abs_error": 0.6735079877835233 }, "000808": { "activation_energy_pred": 92.33227231394267, "activation_energy_ref": 61.55197459820192, "activation_energy_abs_error": 30.780297715740744, "enthalpy_of_reaction_pred": 61.029379992891336, "enthalpy_of_reaction_ref": 56.66236052609747, "enthalpy_of_reaction_abs_error": 4.367019466793863 }, "004494": { "activation_energy_pred": 112.81427272115252, "activation_energy_ref": 55.81159111895249, "activation_energy_abs_error": 57.00268160220003, "enthalpy_of_reaction_pred": 61.95270271602203, "enthalpy_of_reaction_ref": 22.308830902707996, "enthalpy_of_reaction_abs_error": 39.643871813314036 }, "007211": { "activation_energy_pred": 58.75485328465584, "activation_energy_ref": 55.27536145164049, "activation_energy_abs_error": 3.479491833015345, "enthalpy_of_reaction_pred": 15.583885961270425, "enthalpy_of_reaction_ref": 14.999759011494461, "enthalpy_of_reaction_abs_error": 0.584126949775964 }, "011374": { "activation_energy_pred": 104.76334897670313, "activation_energy_ref": 84.90832265253994, "activation_energy_abs_error": 19.85502632416319, "enthalpy_of_reaction_pred": 97.21912672667531, "enthalpy_of_reaction_ref": 66.7328837029927, "enthalpy_of_reaction_abs_error": 30.48624302368262 }, "008259": { "activation_energy_pred": 79.87867558479775, "activation_energy_ref": 66.59088666009484, "activation_energy_abs_error": 13.287788924702909, "enthalpy_of_reaction_pred": -37.09054939050111, "enthalpy_of_reaction_ref": -28.901695509353885, "enthalpy_of_reaction_abs_error": 8.188853881147224 }, "002763": { "activation_energy_pred": 106.1370730282215, "activation_energy_ref": 86.3384158758272, "activation_energy_abs_error": 19.7986571523943, "enthalpy_of_reaction_pred": 29.062145712494384, "enthalpy_of_reaction_ref": 27.61842788872309, "enthalpy_of_reaction_abs_error": 1.4437178237712942 }, "008857": { "activation_energy_pred": 76.1628646258032, "activation_energy_ref": 96.92780057617347, "activation_energy_abs_error": 20.764935950370273, "enthalpy_of_reaction_pred": 45.783295027853455, "enthalpy_of_reaction_ref": 39.02778766019037, "enthalpy_of_reaction_abs_error": 6.7555073676630855 }, "010094": { "activation_energy_pred": 124.40084689322975, "activation_energy_ref": 80.09420581129962, "activation_energy_abs_error": 44.30664108193014, "enthalpy_of_reaction_pred": 73.4604566556518, "enthalpy_of_reaction_ref": 37.9352351592097, "enthalpy_of_reaction_abs_error": 35.5252214964421 }, "007023": { "activation_energy_pred": 66.0288347376918, "activation_energy_ref": 53.22790020852699, "activation_energy_abs_error": 12.800934529164806, "enthalpy_of_reaction_pred": 30.87501105913543, "enthalpy_of_reaction_ref": 33.42198927048594, "enthalpy_of_reaction_abs_error": 2.546978211350506 }, "011146": { "activation_energy_pred": 113.18585381706362, "activation_energy_ref": 67.88732275483198, "activation_energy_abs_error": 45.29853106223163, "enthalpy_of_reaction_pred": 47.60742040773039, "enthalpy_of_reaction_ref": 35.50108244927833, "enthalpy_of_reaction_abs_error": 12.106337958452059 }, "009985": { "activation_energy_pred": 87.26525736987242, "activation_energy_ref": 74.20374158688355, "activation_energy_abs_error": 13.061515782988863, "enthalpy_of_reaction_pred": 15.719006359780906, "enthalpy_of_reaction_ref": 10.910920605820138, "enthalpy_of_reaction_abs_error": 4.808085753960768 }, "003483": { "activation_energy_pred": 115.83196162118111, "activation_energy_ref": 91.54009592003422, "activation_energy_abs_error": 24.29186570114689, "enthalpy_of_reaction_pred": 44.995092703262344, "enthalpy_of_reaction_ref": 45.860136417119065, "enthalpy_of_reaction_abs_error": 0.8650437138567213 }, "002551": { "activation_energy_pred": 69.94732629440841, "activation_energy_ref": 95.51320169077371, "activation_energy_abs_error": 25.5658753963653, "enthalpy_of_reaction_pred": 4.875594379496761, "enthalpy_of_reaction_ref": 0.9617251890304033, "enthalpy_of_reaction_abs_error": 3.9138691904663574 }, "000206": { "activation_energy_pred": 115.82070158797433, "activation_energy_ref": 76.9000036767975, "activation_energy_abs_error": 38.92069791117683, "enthalpy_of_reaction_pred": 102.53386240132386, "enthalpy_of_reaction_ref": 70.86931744549656, "enthalpy_of_reaction_abs_error": 31.664544955827296 }, "005774": { "activation_energy_pred": 103.918846486049, "activation_energy_ref": 72.81025048790616, "activation_energy_abs_error": 31.108595998142846, "enthalpy_of_reaction_pred": 67.87548018398229, "enthalpy_of_reaction_ref": 66.72581913886825, "enthalpy_of_reaction_abs_error": 1.149661045114044 }, "006595": { "activation_energy_pred": 54.88140186073724, "activation_energy_ref": 63.67061210479005, "activation_energy_abs_error": 8.78921024405281, "enthalpy_of_reaction_pred": -18.128653466526885, "enthalpy_of_reaction_ref": -19.307128963962896, "enthalpy_of_reaction_abs_error": 1.1784754974360112 }, "011522": { "activation_energy_pred": 96.1832036714186, "activation_energy_ref": 69.74045448660036, "activation_energy_abs_error": 26.44274918481824, "enthalpy_of_reaction_pred": 69.27172430185601, "enthalpy_of_reaction_ref": 53.210498869389994, "enthalpy_of_reaction_abs_error": 16.061225432466017 }, "002909": { "activation_energy_pred": 115.91078185365768, "activation_energy_ref": 112.22100446780678, "activation_energy_abs_error": 3.6897773858509026, "enthalpy_of_reaction_pred": 101.26147864872473, "enthalpy_of_reaction_ref": 93.86151950634667, "enthalpy_of_reaction_abs_error": 7.399959142378066 }, "007447": { "activation_energy_pred": 139.21905059629353, "activation_energy_ref": 101.94262424454791, "activation_energy_abs_error": 37.27642635174561, "enthalpy_of_reaction_pred": 78.70763213103055, "enthalpy_of_reaction_ref": 80.55138196342159, "enthalpy_of_reaction_abs_error": 1.8437498323910404 }, "002135": { "activation_energy_pred": 103.3671048588003, "activation_energy_ref": 75.17023308674106, "activation_energy_abs_error": 28.19687177205924, "enthalpy_of_reaction_pred": -6.778539991821162, "enthalpy_of_reaction_ref": -9.12136104083038, "enthalpy_of_reaction_abs_error": 2.342821049009217 }, "000662": { "activation_energy_pred": 75.01434123850777, "activation_energy_ref": 54.34346969341277, "activation_energy_abs_error": 20.670871545094997, "enthalpy_of_reaction_pred": -10.22411015376565, "enthalpy_of_reaction_ref": -6.732101486530155, "enthalpy_of_reaction_abs_error": 3.4920086672354955 }, "005310": { "activation_energy_pred": 59.76825627346989, "activation_energy_ref": 48.61861675931141, "activation_energy_abs_error": 11.14963951415848, "enthalpy_of_reaction_pred": 23.6460697389266, "enthalpy_of_reaction_ref": 24.175445679022232, "enthalpy_of_reaction_abs_error": 0.5293759400956333 }, "000450": { "activation_energy_pred": 120.69629596747109, "activation_energy_ref": 114.9845111607865, "activation_energy_abs_error": 5.711784806684591, "enthalpy_of_reaction_pred": 67.7403597854427, "enthalpy_of_reaction_ref": 57.29462166700978, "enthalpy_of_reaction_abs_error": 10.445738118432928 }, "001582": { "activation_energy_pred": 71.81649180711247, "activation_energy_ref": 43.5338937464403, "activation_energy_abs_error": 28.28259806067217, "enthalpy_of_reaction_pred": -44.679811773385154, "enthalpy_of_reaction_ref": -38.63617789981072, "enthalpy_of_reaction_abs_error": 6.043633873574436 }, "005122": { "activation_energy_pred": 106.58747435658006, "activation_energy_ref": 110.26140119950287, "activation_energy_abs_error": 3.6739268429228105, "enthalpy_of_reaction_pred": 32.383855509135174, "enthalpy_of_reaction_ref": 35.06059585229377, "enthalpy_of_reaction_abs_error": 2.676740343158599 }, "011710": { "activation_energy_pred": 110.68612644466339, "activation_energy_ref": 103.29769959152327, "activation_energy_abs_error": 7.388426853140118, "enthalpy_of_reaction_pred": 85.48617212288082, "enthalpy_of_reaction_ref": 90.34979890738032, "enthalpy_of_reaction_abs_error": 4.863626784499502 }, "007675": { "activation_energy_pred": 63.37146690036752, "activation_energy_ref": 48.96008374550729, "activation_energy_abs_error": 14.411383154860232, "enthalpy_of_reaction_pred": -21.16886243293993, "enthalpy_of_reaction_ref": -19.62566010322189, "enthalpy_of_reaction_abs_error": 1.5432023297180422 }, "002307": { "activation_energy_pred": 80.55427757732105, "activation_energy_ref": 50.90064461209113, "activation_energy_abs_error": 29.653632965229917, "enthalpy_of_reaction_pred": 16.42838845195365, "enthalpy_of_reaction_ref": 16.01012735266704, "enthalpy_of_reaction_abs_error": 0.41826109928661026 }, "010863": { "activation_energy_pred": 104.98854964089696, "activation_energy_ref": 73.19874943298055, "activation_energy_abs_error": 31.789800207916414, "enthalpy_of_reaction_pred": 2.815008302248316, "enthalpy_of_reaction_ref": 2.9283979788888246, "enthalpy_of_reaction_abs_error": 0.1133896766405087 }, "003448": { "activation_energy_pred": 93.88615689679864, "activation_energy_ref": 115.30563341203379, "activation_energy_abs_error": 21.419476515235147, "enthalpy_of_reaction_pred": 34.343101287522586, "enthalpy_of_reaction_ref": 35.75129952112911, "enthalpy_of_reaction_abs_error": 1.4081982336065266 }, "006906": { "activation_energy_pred": 83.72960694224457, "activation_energy_ref": 80.04075010097586, "activation_energy_abs_error": 3.6888568412687164, "enthalpy_of_reaction_pred": -3.3780099627038, "enthalpy_of_reaction_ref": 0.17665464090532623, "enthalpy_of_reaction_abs_error": 3.554664603609126 }, "009172": { "activation_energy_pred": 91.16122886020457, "activation_energy_ref": 72.36892572656507, "activation_energy_abs_error": 18.792303133639507, "enthalpy_of_reaction_pred": 15.921686957532074, "enthalpy_of_reaction_ref": 18.748213073035004, "enthalpy_of_reaction_abs_error": 2.8265261155029293 }, "006308": { "activation_energy_pred": 103.77246605433174, "activation_energy_ref": 94.35097643893096, "activation_energy_abs_error": 9.421489615400787, "enthalpy_of_reaction_pred": 72.51461386607843, "enthalpy_of_reaction_ref": 55.74461132485885, "enthalpy_of_reaction_abs_error": 16.770002541219583 }, "008292": { "activation_energy_pred": 82.10816216014791, "activation_energy_ref": 84.15184156049509, "activation_energy_abs_error": 2.043679400347173, "enthalpy_of_reaction_pred": 34.365621353907045, "enthalpy_of_reaction_ref": 38.68769542177324, "enthalpy_of_reaction_abs_error": 4.322074067866197 }, "009340": { "activation_energy_pred": 128.83729997757473, "activation_energy_ref": 121.42718784374301, "activation_energy_abs_error": 7.410112133831717, "enthalpy_of_reaction_pred": 67.28995845708414, "enthalpy_of_reaction_ref": 71.16970132515416, "enthalpy_of_reaction_abs_error": 3.879742868070025 }, "001911": { "activation_energy_pred": 120.97779679769883, "activation_energy_ref": 100.09999513847288, "activation_energy_abs_error": 20.877801659225952, "enthalpy_of_reaction_pred": 35.59296497370815, "enthalpy_of_reaction_ref": 35.67605618061498, "enthalpy_of_reaction_abs_error": 0.08309120690682903 }, "010609": { "activation_energy_pred": 132.778311600734, "activation_energy_ref": 144.25637744460255, "activation_energy_abs_error": 11.478065843868535, "enthalpy_of_reaction_pred": 68.61864237574628, "enthalpy_of_reaction_ref": 61.0054029476014, "enthalpy_of_reaction_abs_error": 7.61323942814488 }, "009724": { "activation_energy_pred": 85.26097145868698, "activation_energy_ref": 103.652233269735, "activation_energy_abs_error": 18.391261811048025, "enthalpy_of_reaction_pred": -21.236422632209724, "enthalpy_of_reaction_ref": -20.928795175103005, "enthalpy_of_reaction_abs_error": 0.3076274571067188 }, "004807": { "activation_energy_pred": 82.13068222656148, "activation_energy_ref": 86.10923674859805, "activation_energy_abs_error": 3.978554522036575, "enthalpy_of_reaction_pred": 10.336710485862568, "enthalpy_of_reaction_ref": 13.874466957931872, "enthalpy_of_reaction_abs_error": 3.5377564720693044 }, "001549": { "activation_energy_pred": 137.13594445263152, "activation_energy_ref": 108.24710339159355, "activation_energy_abs_error": 28.888841061037965, "enthalpy_of_reaction_pred": 65.2293723798648, "enthalpy_of_reaction_ref": 66.34407357606688, "enthalpy_of_reaction_abs_error": 1.114701196202077 }, "004209": { "activation_energy_pred": 100.81107732033706, "activation_energy_ref": 73.15156900533475, "activation_energy_abs_error": 27.659508315002313, "enthalpy_of_reaction_pred": 48.63208342975122, "enthalpy_of_reaction_ref": 53.00051105199964, "enthalpy_of_reaction_abs_error": 4.368427622248419 }, "003810": { "activation_energy_pred": 145.76112989074318, "activation_energy_ref": 132.3605417869403, "activation_energy_abs_error": 13.400588103802875, "enthalpy_of_reaction_pred": 25.19995432178257, "enthalpy_of_reaction_ref": 28.777447257569293, "enthalpy_of_reaction_abs_error": 3.5774929357867222 }, "009516": { "activation_energy_pred": 94.69687928786152, "activation_energy_ref": 80.79079426382668, "activation_energy_abs_error": 13.906085024034837, "enthalpy_of_reaction_pred": 23.330788809107617, "enthalpy_of_reaction_ref": 25.562019615870668, "enthalpy_of_reaction_abs_error": 2.231230806763051 }, "006798": { "activation_energy_pred": 86.99501657288056, "activation_energy_ref": 74.81110961613012, "activation_energy_abs_error": 12.183906956750434, "enthalpy_of_reaction_pred": 23.44338914117543, "enthalpy_of_reaction_ref": 20.505065339413704, "enthalpy_of_reaction_abs_error": 2.938323801761726 }, "002338": { "activation_energy_pred": 87.36659766879166, "activation_energy_ref": 82.45432526999502, "activation_energy_abs_error": 4.912272398796631, "enthalpy_of_reaction_pred": 32.699136439012364, "enthalpy_of_reaction_ref": 36.58603198302444, "enthalpy_of_reaction_abs_error": 3.886895544012077 }, "008602": { "activation_energy_pred": 96.76872539828764, "activation_energy_ref": 102.3344400790811, "activation_energy_abs_error": 5.565714680793462, "enthalpy_of_reaction_pred": 10.764591747807572, "enthalpy_of_reaction_ref": 15.034108753345208, "enthalpy_of_reaction_abs_error": 4.269517005537637 }, "005921": { "activation_energy_pred": 99.51617350132437, "activation_energy_ref": 69.9335716497153, "activation_energy_abs_error": 29.58260185160907, "enthalpy_of_reaction_pred": 36.50502766366117, "enthalpy_of_reaction_ref": 25.10204489703756, "enthalpy_of_reaction_abs_error": 11.402982766623609 }, "002936": { "activation_energy_pred": 117.3745861708012, "activation_energy_ref": 85.62335705911391, "activation_energy_abs_error": 31.75122911168728, "enthalpy_of_reaction_pred": 94.80947961992933, "enthalpy_of_reaction_ref": 62.64896158291958, "enthalpy_of_reaction_abs_error": 32.16051803700975 }, "007478": { "activation_energy_pred": 135.34559917240404, "activation_energy_ref": 130.49384763059788, "activation_energy_abs_error": 4.851751541806152, "enthalpy_of_reaction_pred": 115.91078185362858, "enthalpy_of_reaction_ref": 74.671833767934, "enthalpy_of_reaction_abs_error": 41.238948085694574 }, "008430": { "activation_energy_pred": 96.92636586321169, "activation_energy_ref": 63.2676043882675, "activation_energy_abs_error": 33.658761474944185, "enthalpy_of_reaction_pred": 64.22722942422843, "enthalpy_of_reaction_ref": 33.77751880622236, "enthalpy_of_reaction_abs_error": 30.449710618006065 }, "000239": { "activation_energy_pred": 132.37295040520257, "activation_energy_ref": 97.5753242529754, "activation_energy_abs_error": 34.79762615222717, "enthalpy_of_reaction_pred": 72.06421253771987, "enthalpy_of_reaction_ref": 67.7189326644293, "enthalpy_of_reaction_abs_error": 4.345279873290565 }, "004699": { "activation_energy_pred": 82.44596315640956, "activation_energy_ref": 67.68708266917383, "activation_energy_abs_error": 14.758880487235729, "enthalpy_of_reaction_pred": -2.3646069739188533, "enthalpy_of_reaction_ref": -3.694441624771571, "enthalpy_of_reaction_abs_error": 1.3298346508527175 }, "008868": { "activation_energy_pred": 67.44759892200818, "activation_energy_ref": 69.51079518915503, "activation_energy_abs_error": 2.06319626714685, "enthalpy_of_reaction_pred": -11.079872677684762, "enthalpy_of_reaction_ref": -10.270937082677847, "enthalpy_of_reaction_abs_error": 0.8089355950069148 }, "011179": { "activation_energy_pred": 79.38323412355385, "activation_energy_ref": 61.10172602487728, "activation_energy_abs_error": 18.281508098676568, "enthalpy_of_reaction_pred": 15.786566559021594, "enthalpy_of_reaction_ref": 16.412480765167857, "enthalpy_of_reaction_abs_error": 0.6259142061462626 }, "010897": { "activation_energy_pred": 93.13173467176966, "activation_energy_ref": 84.46758323194808, "activation_energy_abs_error": 8.66415143982158, "enthalpy_of_reaction_pred": 75.40844240077422, "enthalpy_of_reaction_ref": 71.97653503061156, "enthalpy_of_reaction_abs_error": 3.431907370162662 }, "008054": { "activation_energy_pred": 100.75477715427405, "activation_energy_ref": 94.04112802250893, "activation_energy_abs_error": 6.7136491317651235, "enthalpy_of_reaction_pred": 89.04434261689312, "enthalpy_of_reaction_ref": 67.19329334868235, "enthalpy_of_reaction_abs_error": 21.851049268210772 }, "007820": { "activation_energy_pred": 95.55264181172242, "activation_energy_ref": 92.63573332017404, "activation_energy_abs_error": 2.9169084915483836, "enthalpy_of_reaction_pred": 14.322762241878081, "enthalpy_of_reaction_ref": 14.889039047673577, "enthalpy_of_reaction_abs_error": 0.5662768057954963 }, "009186": { "activation_energy_pred": 138.6785690022807, "activation_energy_ref": 114.24287763255415, "activation_energy_abs_error": 24.435691369726555, "enthalpy_of_reaction_pred": 105.05610984013765, "enthalpy_of_reaction_ref": 105.32287163613364, "enthalpy_of_reaction_abs_error": 0.2667617959959898 }, "011945": { "activation_energy_pred": 60.64653886377346, "activation_energy_ref": 51.77574758074479, "activation_energy_abs_error": 8.870791283028666, "enthalpy_of_reaction_pred": 16.93508994637523, "enthalpy_of_reaction_ref": 16.688134309079032, "enthalpy_of_reaction_abs_error": 0.24695563729619607 }, "010299": { "activation_energy_pred": 76.37680525679025, "activation_energy_ref": 69.22656942682806, "activation_energy_abs_error": 7.150235829962185, "enthalpy_of_reaction_pred": 55.84976471675327, "enthalpy_of_reaction_ref": 63.073389460128965, "enthalpy_of_reaction_abs_error": 7.223624743375694 }, "008266": { "activation_energy_pred": 118.61318982380908, "activation_energy_ref": 94.46061269397615, "activation_energy_abs_error": 24.152577129832935, "enthalpy_of_reaction_pred": 94.85451975275646, "enthalpy_of_reaction_ref": 72.41119099810021, "enthalpy_of_reaction_abs_error": 22.44332875465625 }, "005579": { "activation_energy_pred": 85.63255255456897, "activation_energy_ref": 85.88253534241812, "activation_energy_abs_error": 0.24998278784914874, "enthalpy_of_reaction_pred": 97.44432739084004, "enthalpy_of_reaction_ref": 63.453648766793776, "enthalpy_of_reaction_abs_error": 33.99067862404627 }, "000837": { "activation_energy_pred": 114.89737886481453, "activation_energy_ref": 64.54617610466084, "activation_energy_abs_error": 50.35120276015368, "enthalpy_of_reaction_pred": 76.86098668476916, "enthalpy_of_reaction_ref": 42.1376060260518, "enthalpy_of_reaction_abs_error": 34.72338065871736 }, "001759": { "activation_energy_pred": 131.28072718394105, "activation_energy_ref": 71.62689222377958, "activation_energy_abs_error": 59.653834960161475, "enthalpy_of_reaction_pred": 34.63586215095711, "enthalpy_of_reaction_ref": 37.12783820129698, "enthalpy_of_reaction_abs_error": 2.491976050339872 }, "003832": { "activation_energy_pred": 122.19388038426405, "activation_energy_ref": 100.16923359007342, "activation_energy_abs_error": 22.02464679419063, "enthalpy_of_reaction_pred": 5.472376139601693, "enthalpy_of_reaction_ref": 2.41301047327579, "enthalpy_of_reaction_abs_error": 3.0593656663259026 }, "010419": { "activation_energy_pred": 58.79989341748296, "activation_energy_ref": 43.43249066642602, "activation_energy_abs_error": 15.367402751056943, "enthalpy_of_reaction_pred": -9.143146965740016, "enthalpy_of_reaction_ref": -10.674235085054534, "enthalpy_of_reaction_abs_error": 1.5310881193145178 }, "009534": { "activation_energy_pred": 115.12257952900836, "activation_energy_ref": 101.25622177653713, "activation_energy_abs_error": 13.866357752471231, "enthalpy_of_reaction_pred": -1.5538845828268677, "enthalpy_of_reaction_ref": -0.12405347291496582, "enthalpy_of_reaction_abs_error": 1.4298311099119019 }, "009706": { "activation_energy_pred": 93.2330749706889, "activation_energy_ref": 69.64695231535006, "activation_energy_abs_error": 23.58612265533884, "enthalpy_of_reaction_pred": 77.82934954072698, "enthalpy_of_reaction_ref": 62.176223949412815, "enthalpy_of_reaction_abs_error": 15.653125591314165 }, "004825": { "activation_energy_pred": 116.98048500850564, "activation_energy_ref": 46.99141647966462, "activation_energy_abs_error": 69.98906852884102, "enthalpy_of_reaction_pred": 84.40520893479697, "enthalpy_of_reaction_ref": 33.13487200741656, "enthalpy_of_reaction_abs_error": 51.27033692738041 }, "004019": { "activation_energy_pred": 104.12152708378562, "activation_energy_ref": 98.0689659833588, "activation_energy_abs_error": 6.0525611004268285, "enthalpy_of_reaction_pred": 106.66629458902753, "enthalpy_of_reaction_ref": 90.26944023532269, "enthalpy_of_reaction_abs_error": 16.39685435370484 }, "009362": { "activation_energy_pred": 147.4613949053164, "activation_energy_ref": 113.54441964114085, "activation_energy_abs_error": 33.91697526417556, "enthalpy_of_reaction_pred": 58.48461248766398, "enthalpy_of_reaction_ref": 68.81528103281744, "enthalpy_of_reaction_abs_error": 10.330668545153458 }, "003658": { "activation_energy_pred": 111.30542827115278, "activation_energy_ref": 81.82508615180268, "activation_energy_abs_error": 29.480342119350098, "enthalpy_of_reaction_pred": 38.36293314312934, "enthalpy_of_reaction_ref": 38.511229410156375, "enthalpy_of_reaction_abs_error": 0.14829626702703536 }, "001933": { "activation_energy_pred": 115.86574172080145, "activation_energy_ref": 108.01444453618024, "activation_energy_abs_error": 7.851297184621217, "enthalpy_of_reaction_pred": 105.91187236402766, "enthalpy_of_reaction_ref": 89.97586257415242, "enthalpy_of_reaction_abs_error": 15.936009789875243 }, "006118": { "activation_energy_pred": 113.11829361779382, "activation_energy_ref": 80.70319789776113, "activation_energy_abs_error": 32.415095720032696, "enthalpy_of_reaction_pred": 84.67544973181793, "enthalpy_of_reaction_ref": 70.8287925713812, "enthalpy_of_reaction_abs_error": 13.846657160436735 }, "009150": { "activation_energy_pred": 93.6609562326048, "activation_energy_ref": 68.86734367226018, "activation_energy_abs_error": 24.793612560344627, "enthalpy_of_reaction_pred": 64.29478962349822, "enthalpy_of_reaction_ref": 52.514457040437264, "enthalpy_of_reaction_abs_error": 11.780332583060954 }, "006924": { "activation_energy_pred": 58.98005394884967, "activation_energy_ref": 54.18060551394592, "activation_energy_abs_error": 4.799448434903752, "enthalpy_of_reaction_pred": 33.69001936138375, "enthalpy_of_reaction_ref": 38.558544877771055, "enthalpy_of_reaction_abs_error": 4.868525516387308 }, "008082": { "activation_energy_pred": 135.81852056717617, "activation_energy_ref": 108.24630162277026, "activation_energy_abs_error": 27.572218944405904, "enthalpy_of_reaction_pred": 25.492715185217094, "enthalpy_of_reaction_ref": 25.920349914493272, "enthalpy_of_reaction_abs_error": 0.4276347292761784 }, "010841": { "activation_energy_pred": 77.87438967358321, "activation_energy_ref": 50.30913406040054, "activation_energy_abs_error": 27.56525561318267, "enthalpy_of_reaction_pred": 57.60632989733131, "enthalpy_of_reaction_ref": 45.210437918052776, "enthalpy_of_reaction_abs_error": 12.395891979278531 }, "011369": { "activation_energy_pred": 106.15959309463506, "activation_energy_ref": 111.75893355370499, "activation_energy_abs_error": 5.599340459069936, "enthalpy_of_reaction_pred": 113.0732534849667, "enthalpy_of_reaction_ref": 85.33590043889126, "enthalpy_of_reaction_abs_error": 27.73735304607544 }, "009396": { "activation_energy_pred": 97.87220865278505, "activation_energy_ref": 92.18874051692546, "activation_energy_abs_error": 5.683468135859584, "enthalpy_of_reaction_pred": 15.561365894885967, "enthalpy_of_reaction_ref": 12.765131089137867, "enthalpy_of_reaction_abs_error": 2.7962348057480995 }, "008244": { "activation_energy_pred": 94.87703981919913, "activation_energy_ref": 77.63788978135563, "activation_energy_abs_error": 17.2391500378435, "enthalpy_of_reaction_pred": 20.85358150312095, "enthalpy_of_reaction_ref": -7.325345031073084, "enthalpy_of_reaction_abs_error": 28.178926534194034 }, "000029": { "activation_energy_pred": 142.57454049258376, "activation_energy_ref": 122.55210125807207, "activation_energy_abs_error": 20.022439234511694, "enthalpy_of_reaction_pred": 34.906102947948966, "enthalpy_of_reaction_ref": 36.7188515746966, "enthalpy_of_reaction_abs_error": 1.8127486267476343 }, "004489": { "activation_energy_pred": 73.79825765191345, "activation_energy_ref": 73.24565595263266, "activation_energy_abs_error": 0.5526016992807854, "enthalpy_of_reaction_pred": 39.22995570022613, "enthalpy_of_reaction_ref": 37.95581746919197, "enthalpy_of_reaction_abs_error": 1.2741382310341578 }, "000815": { "activation_energy_pred": 111.3504684039799, "activation_energy_ref": 97.28860106584034, "activation_energy_abs_error": 14.061867338139564, "enthalpy_of_reaction_pred": 59.17147451339406, "enthalpy_of_reaction_ref": 54.52089052335941, "enthalpy_of_reaction_abs_error": 4.650583990034647 }, "005769": { "activation_energy_pred": 81.01593893888639, "activation_energy_ref": 65.10578194228583, "activation_energy_abs_error": 15.910156996600563, "enthalpy_of_reaction_pred": 69.8347259623406, "enthalpy_of_reaction_ref": 41.811963698710315, "enthalpy_of_reaction_abs_error": 28.022762263630284 }, "009998": { "activation_energy_pred": 66.27655546827009, "activation_energy_ref": 52.012399718078086, "activation_energy_abs_error": 14.264155750192003, "enthalpy_of_reaction_pred": -3.1753293649526313, "enthalpy_of_reaction_ref": -3.919319425680442, "enthalpy_of_reaction_abs_error": 0.7439900607278105 }, "010089": { "activation_energy_pred": 107.89363820882863, "activation_energy_ref": 78.89675688516581, "activation_energy_abs_error": 28.99688132366282, "enthalpy_of_reaction_pred": 38.531833641260164, "enthalpy_of_reaction_ref": 41.68852524779504, "enthalpy_of_reaction_abs_error": 3.156691606534878 }, "007802": { "activation_energy_pred": 149.08283968741307, "activation_energy_ref": 142.2696281801327, "activation_energy_abs_error": 6.813211507280357, "enthalpy_of_reaction_pred": 100.97997781846789, "enthalpy_of_reaction_ref": 89.32563213538378, "enthalpy_of_reaction_abs_error": 11.654345683084102 }, "008076": { "activation_energy_pred": 111.94725016405573, "activation_energy_ref": 75.77631403133273, "activation_energy_abs_error": 36.170936132723, "enthalpy_of_reaction_pred": 7.5667423164704815, "enthalpy_of_reaction_ref": 9.783702349290252, "enthalpy_of_reaction_abs_error": 2.2169600328197703 }, "002914": { "activation_energy_pred": 85.29475155833643, "activation_energy_ref": 75.41992775697145, "activation_energy_abs_error": 9.874823801364983, "enthalpy_of_reaction_pred": 15.246084965008777, "enthalpy_of_reaction_ref": 16.099546131677926, "enthalpy_of_reaction_abs_error": 0.853461166669149 }, "006588": { "activation_energy_pred": 86.87115620757686, "activation_energy_ref": 94.53198072436498, "activation_energy_abs_error": 7.660824516788125, "enthalpy_of_reaction_pred": 34.3318412542867, "enthalpy_of_reaction_ref": 34.940120501007186, "enthalpy_of_reaction_abs_error": 0.6082792467204854 }, "008412": { "activation_energy_pred": 163.11284106582752, "activation_energy_ref": 140.79014086417737, "activation_energy_abs_error": 22.32270020165015, "enthalpy_of_reaction_pred": 81.34247990194126, "enthalpy_of_reaction_ref": 86.26439580222359, "enthalpy_of_reaction_abs_error": 4.921915900282329 }, "002128": { "activation_energy_pred": 158.1584264538542, "activation_energy_ref": 157.97685866607935, "activation_energy_abs_error": 0.1815677877748385, "enthalpy_of_reaction_pred": 126.14615204063011, "enthalpy_of_reaction_ref": 98.29673729310161, "enthalpy_of_reaction_abs_error": 27.8494147475285 }, "007668": { "activation_energy_pred": 86.20681424826034, "activation_energy_ref": 80.07169748656452, "activation_energy_abs_error": 6.135116761695826, "enthalpy_of_reaction_pred": 18.196213665767573, "enthalpy_of_reaction_ref": 17.10328828683123, "enthalpy_of_reaction_abs_error": 1.092925378936343 }, "008620": { "activation_energy_pred": 98.77301130950218, "activation_energy_ref": 80.33350396767491, "activation_energy_abs_error": 18.439507341827266, "enthalpy_of_reaction_pred": -6.9361804567452054, "enthalpy_of_reaction_ref": -4.287209077825537, "enthalpy_of_reaction_abs_error": 2.6489713789196685 }, "005903": { "activation_energy_pred": 139.1740104634664, "activation_energy_ref": 122.48281003296142, "activation_energy_abs_error": 16.691200430504978, "enthalpy_of_reaction_pred": 27.947402424790198, "enthalpy_of_reaction_ref": 29.572350125788944, "enthalpy_of_reaction_abs_error": 1.6249477009987459 }, "009953": { "activation_energy_pred": 96.67864513260429, "activation_energy_ref": 63.14079225831665, "activation_energy_abs_error": 33.53785287428764, "enthalpy_of_reaction_pred": 61.68246191900107, "enthalpy_of_reaction_ref": 48.419602513400605, "enthalpy_of_reaction_abs_error": 13.262859405600466 }, "011190": { "activation_energy_pred": 79.33819399075583, "activation_energy_ref": 67.06620310645667, "activation_energy_abs_error": 12.271990884299157, "enthalpy_of_reaction_pred": -33.014417368831346, "enthalpy_of_reaction_ref": -32.685713418002706, "enthalpy_of_reaction_abs_error": 0.3287039508286398 }, "006127": { "activation_energy_pred": 66.67065663059475, "activation_energy_ref": 61.93876539974008, "activation_energy_abs_error": 4.7318912308546714, "enthalpy_of_reaction_pred": 5.866477301897248, "enthalpy_of_reaction_ref": 6.792069176241057, "enthalpy_of_reaction_abs_error": 0.9255918743438087 }, "010042": { "activation_energy_pred": 96.92636586321169, "activation_energy_ref": 96.8608717986499, "activation_energy_abs_error": 0.06549406456178986, "enthalpy_of_reaction_pred": 39.11735536812921, "enthalpy_of_reaction_ref": 39.07665866101161, "enthalpy_of_reaction_abs_error": 0.04069670711760409 }, "008881": { "activation_energy_pred": 98.41269024682697, "activation_energy_ref": 85.77712071995484, "activation_energy_abs_error": 12.635569526872132, "enthalpy_of_reaction_pred": 84.51780926689389, "enthalpy_of_reaction_ref": 74.53926718805451, "enthalpy_of_reaction_abs_error": 9.978542078839382 }, "002587": { "activation_energy_pred": 80.80199830792844, "activation_energy_ref": 56.525199447525665, "activation_energy_abs_error": 24.276798860402778, "enthalpy_of_reaction_pred": 38.588133807323175, "enthalpy_of_reaction_ref": 28.757435981096933, "enthalpy_of_reaction_abs_error": 9.830697826226242 }, "003455": { "activation_energy_pred": 77.80682947434252, "activation_energy_ref": 52.73505648190621, "activation_energy_abs_error": 25.07177299243631, "enthalpy_of_reaction_pred": -9.07558676644112, "enthalpy_of_reaction_ref": -7.466880791733274, "enthalpy_of_reaction_abs_error": 1.6087059747078456 }, "001302": { "activation_energy_pred": 122.57672151338193, "activation_energy_ref": 116.26234404754359, "activation_energy_abs_error": 6.314377465838334, "enthalpy_of_reaction_pred": 69.30550440150546, "enthalpy_of_reaction_ref": 57.89747790328693, "enthalpy_of_reaction_abs_error": 11.408026498218533 }, "004670": { "activation_energy_pred": 91.73549055386684, "activation_energy_ref": 63.91423016178305, "activation_energy_abs_error": 27.821260392083786, "enthalpy_of_reaction_pred": 55.59078395293909, "enthalpy_of_reaction_ref": 44.67740359166055, "enthalpy_of_reaction_abs_error": 10.913380361278541 }, "001130": { "activation_energy_pred": 118.725790155906, "activation_energy_ref": 117.58104875843856, "activation_energy_abs_error": 1.1447413974674419, "enthalpy_of_reaction_pred": 85.82397311914247, "enthalpy_of_reaction_ref": 67.32078011397971, "enthalpy_of_reaction_abs_error": 18.503193005162757 }, "004442": { "activation_energy_pred": 93.33441526957904, "activation_energy_ref": 64.55354256363353, "activation_energy_abs_error": 28.780872705945512, "enthalpy_of_reaction_pred": 21.54044352885103, "enthalpy_of_reaction_ref": 22.22721633320907, "enthalpy_of_reaction_abs_error": 0.6867728043580428 }, "005590": { "activation_energy_pred": 100.43949622442597, "activation_energy_ref": 76.6200955560198, "activation_energy_abs_error": 23.81940066840616, "enthalpy_of_reaction_pred": 82.94140461762436, "enthalpy_of_reaction_ref": 37.25508400305989, "enthalpy_of_reaction_abs_error": 45.686320614564465 }, "006315": { "activation_energy_pred": 87.22021723704529, "activation_energy_ref": 80.68210887385067, "activation_energy_abs_error": 6.538108363194624, "enthalpy_of_reaction_pred": 34.140420689742314, "enthalpy_of_reaction_ref": 34.41258560461574, "enthalpy_of_reaction_abs_error": 0.27216491487342864 }, "010270": { "activation_energy_pred": 82.15320229297504, "activation_energy_ref": 74.52598902539467, "activation_energy_abs_error": 7.627213267580373, "enthalpy_of_reaction_pred": 30.244449199410155, "enthalpy_of_reaction_ref": 22.41549696723814, "enthalpy_of_reaction_abs_error": 7.828952232172014 }, "003667": { "activation_energy_pred": 91.24004909268115, "activation_energy_ref": 83.54893361739232, "activation_energy_abs_error": 7.691115475288825, "enthalpy_of_reaction_pred": 34.53452185206697, "enthalpy_of_reaction_ref": 36.839740078139585, "enthalpy_of_reaction_abs_error": 2.3052182260726113 }, "001554": { "activation_energy_pred": 85.61003248818452, "activation_energy_ref": 96.26920148314093, "activation_energy_abs_error": 10.659168994956417, "enthalpy_of_reaction_pred": -17.802112503442913, "enthalpy_of_reaction_ref": -18.50413812638726, "enthalpy_of_reaction_abs_error": 0.7020256229443476 }, "000486": { "activation_energy_pred": 107.40945678082062, "activation_energy_ref": 96.49946344064665, "activation_energy_abs_error": 10.909993340173969, "enthalpy_of_reaction_pred": 47.21331924540573, "enthalpy_of_reaction_ref": 45.8887797135103, "enthalpy_of_reaction_abs_error": 1.3245395318954252 }, "004026": { "activation_energy_pred": 97.25290682629566, "activation_energy_ref": 63.105002445023274, "activation_energy_abs_error": 34.14790438127238, "enthalpy_of_reaction_pred": 20.346880008699372, "enthalpy_of_reaction_ref": 21.010235861700494, "enthalpy_of_reaction_abs_error": 0.6633558530011214 }, "010614": { "activation_energy_pred": 92.87275390798459, "activation_energy_ref": 64.71670851233648, "activation_energy_abs_error": 28.156045395648107, "enthalpy_of_reaction_pred": 22.002104890416376, "enthalpy_of_reaction_ref": 22.163564661022974, "enthalpy_of_reaction_abs_error": 0.16145977060659789 }, "006771": { "activation_energy_pred": 84.83309019674198, "activation_energy_ref": 57.7319183825166, "activation_energy_abs_error": 27.10117181422538, "enthalpy_of_reaction_pred": -15.764046492608031, "enthalpy_of_reaction_ref": -15.785616205481347, "enthalpy_of_reaction_abs_error": 0.02156971287331544 }, "003203": { "activation_energy_pred": 122.19388038426405, "activation_energy_ref": 122.18388963083271, "activation_energy_abs_error": 0.009990753431338817, "enthalpy_of_reaction_pred": 99.79767433155212, "enthalpy_of_reaction_ref": 102.89545580497361, "enthalpy_of_reaction_abs_error": 3.0977814734214917 }, "009739": { "activation_energy_pred": 101.53171944571659, "activation_energy_ref": 57.171413386560744, "activation_energy_abs_error": 44.360306059155846, "enthalpy_of_reaction_pred": 29.557587173680076, "enthalpy_of_reaction_ref": 25.482708006020403, "enthalpy_of_reaction_abs_error": 4.074879167659674 }, "007491": { "activation_energy_pred": 97.91724878561217, "activation_energy_ref": 76.37769141612807, "activation_energy_abs_error": 21.5395573694841, "enthalpy_of_reaction_pred": -8.557625238870969, "enthalpy_of_reaction_ref": -10.082470015593572, "enthalpy_of_reaction_abs_error": 1.5248447767226025 }, "010426": { "activation_energy_pred": 58.98005394884967, "activation_energy_ref": 54.698121280642226, "activation_energy_abs_error": 4.281932668207446, "enthalpy_of_reaction_pred": 14.300242175464518, "enthalpy_of_reaction_ref": 12.53246282110922, "enthalpy_of_reaction_abs_error": 1.767779354355298 }, "006543": { "activation_energy_pred": 73.30281619069865, "activation_energy_ref": 53.72849606134696, "activation_energy_abs_error": 19.57432012935169, "enthalpy_of_reaction_pred": 31.235332121810643, "enthalpy_of_reaction_ref": 28.473754081263905, "enthalpy_of_reaction_abs_error": 2.7615780405467376 }, "003031": { "activation_energy_pred": 86.90493630722631, "activation_energy_ref": 87.2014382207708, "activation_energy_abs_error": 0.29650191354448907, "enthalpy_of_reaction_pred": 9.751188759022625, "enthalpy_of_reaction_ref": 9.406222909456119, "enthalpy_of_reaction_abs_error": 0.3449658495665062 }, "001766": { "activation_energy_pred": 127.75633678951999, "activation_energy_ref": 127.63592166136368, "activation_energy_abs_error": 0.12041512815630995, "enthalpy_of_reaction_pred": 146.06515078738448, "enthalpy_of_reaction_ref": 111.87011473695748, "enthalpy_of_reaction_abs_error": 34.19503605042701 }, "004214": { "activation_energy_pred": 107.31937651513726, "activation_energy_ref": 92.18847244491917, "activation_energy_abs_error": 15.130904070218094, "enthalpy_of_reaction_pred": 99.36979306957801, "enthalpy_of_reaction_ref": 80.10700819641352, "enthalpy_of_reaction_abs_error": 19.26278487316449 }, "000472": { "activation_energy_pred": 91.62289022176992, "activation_energy_ref": 80.22534436793649, "activation_energy_abs_error": 11.397545853833435, "enthalpy_of_reaction_pred": -17.77959243702935, "enthalpy_of_reaction_ref": -13.937117752502672, "enthalpy_of_reaction_abs_error": 3.842474684526678 }, "005100": { "activation_energy_pred": 95.65398211059801, "activation_energy_ref": 108.17620091045683, "activation_energy_abs_error": 12.52221879985882, "enthalpy_of_reaction_pred": 57.06584830330394, "enthalpy_of_reaction_ref": 51.73643267036823, "enthalpy_of_reaction_abs_error": 5.3294156329357065 }, "007657": { "activation_energy_pred": 77.76178934148629, "activation_energy_ref": 61.52154578635236, "activation_energy_abs_error": 16.24024355513393, "enthalpy_of_reaction_pred": 23.150628277740907, "enthalpy_of_reaction_ref": 22.934203809592873, "enthalpy_of_reaction_abs_error": 0.21642446814803407 }, "006785": { "activation_energy_pred": 75.80254356312798, "activation_energy_ref": 66.30474875101936, "activation_energy_abs_error": 9.497794812108623, "enthalpy_of_reaction_pred": -36.09966646810062, "enthalpy_of_reaction_ref": -32.965203680243576, "enthalpy_of_reaction_abs_error": 3.1344627878570464 }, "011732": { "activation_energy_pred": 71.39987057837425, "activation_energy_ref": 68.02372624125564, "activation_energy_abs_error": 3.3761443371186033, "enthalpy_of_reaction_pred": 58.03421115927631, "enthalpy_of_reaction_ref": 43.13489700749051, "enthalpy_of_reaction_abs_error": 14.899314151785802 }, "002325": { "activation_energy_pred": 106.51991415733937, "activation_energy_ref": 70.7866076209757, "activation_energy_abs_error": 35.73330653636367, "enthalpy_of_reaction_pred": 103.32206472597318, "enthalpy_of_reaction_ref": 69.77666222120752, "enthalpy_of_reaction_abs_error": 33.54540250476566 }, "007465": { "activation_energy_pred": 77.87438967358321, "activation_energy_ref": 79.90622380908462, "activation_energy_abs_error": 2.0318341355014127, "enthalpy_of_reaction_pred": 53.462637676420854, "enthalpy_of_reaction_ref": 55.81420814714511, "enthalpy_of_reaction_abs_error": 2.351570470724255 }, "011500": { "activation_energy_pred": 79.00039299446507, "activation_energy_ref": 81.91580613449332, "activation_energy_abs_error": 2.9154131400282495, "enthalpy_of_reaction_pred": -33.57741902928683, "enthalpy_of_reaction_ref": -32.139830584521405, "enthalpy_of_reaction_abs_error": 1.4375884447654244 }, "002117": { "activation_energy_pred": 104.35798778117169, "activation_energy_ref": 87.22927215546952, "activation_energy_abs_error": 17.12871562570217, "enthalpy_of_reaction_pred": 74.63150010936079, "enthalpy_of_reaction_ref": 80.76785283198114, "enthalpy_of_reaction_abs_error": 6.136352722620359 }, "001792": { "activation_energy_pred": 97.42180732442648, "activation_energy_ref": 78.42598655656911, "activation_energy_abs_error": 18.995820767857367, "enthalpy_of_reaction_pred": 77.19878768103081, "enthalpy_of_reaction_ref": 47.230629357509315, "enthalpy_of_reaction_abs_error": 29.968158323521493 }, "000640": { "activation_energy_pred": 66.60309643132496, "activation_energy_ref": 67.1962718849827, "activation_energy_abs_error": 0.59317545365775, "enthalpy_of_reaction_pred": 0.9571028227510396, "enthalpy_of_reaction_ref": -0.5984450958203524, "enthalpy_of_reaction_abs_error": 1.555547918571392 }, "005332": { "activation_energy_pred": 90.08026567214984, "activation_energy_ref": 63.74568739827373, "activation_energy_abs_error": 26.334578273876105, "enthalpy_of_reaction_pred": -18.73669525978039, "enthalpy_of_reaction_ref": -18.521812620339915, "enthalpy_of_reaction_abs_error": 0.21488263944047503 }, "011164": { "activation_energy_pred": 85.59877245494863, "activation_energy_ref": 80.77064299004269, "activation_energy_abs_error": 4.828129464905942, "enthalpy_of_reaction_pred": 79.6647349538107, "enthalpy_of_reaction_ref": 73.61954603844788, "enthalpy_of_reaction_abs_error": 6.045188915362814 }, "007001": { "activation_energy_pred": 98.32260998114361, "activation_energy_ref": 92.26386732893297, "activation_energy_abs_error": 6.05874265221064, "enthalpy_of_reaction_pred": 83.88724740716862, "enthalpy_of_reaction_ref": 52.889043034170754, "enthalpy_of_reaction_abs_error": 30.99820437299786 }, "008875": { "activation_energy_pred": 103.3671048588003, "activation_energy_ref": 89.14455568633275, "activation_energy_abs_error": 14.222549172467552, "enthalpy_of_reaction_pred": 42.33772486590897, "enthalpy_of_reaction_ref": 38.069246391329216, "enthalpy_of_reaction_abs_error": 4.2684784745797515 }, "002573": { "activation_energy_pred": 93.1767748046259, "activation_energy_ref": 69.57184959971346, "activation_energy_abs_error": 23.604925204912433, "enthalpy_of_reaction_pred": 45.79455506106024, "enthalpy_of_reaction_ref": 28.87128859764198, "enthalpy_of_reaction_abs_error": 16.92326646341826 }, "011958": { "activation_energy_pred": 104.26790751551744, "activation_energy_ref": 77.86065425595734, "activation_energy_abs_error": 26.407253259560093, "enthalpy_of_reaction_pred": 31.190291988983518, "enthalpy_of_reaction_ref": 31.696741392079275, "enthalpy_of_reaction_abs_error": 0.5064494030957576 }, "008049": { "activation_energy_pred": 79.69851505343104, "activation_energy_ref": 95.53489124123007, "activation_energy_abs_error": 15.836376187799033, "enthalpy_of_reaction_pred": 23.30826874266495, "enthalpy_of_reaction_ref": 24.810549124027602, "enthalpy_of_reaction_abs_error": 1.5022803813626524 }, "000224": { "activation_energy_pred": 90.15908590462641, "activation_energy_ref": 89.3843117991346, "activation_energy_abs_error": 0.7747741054918151, "enthalpy_of_reaction_pred": -2.7024079701513983, "enthalpy_of_reaction_ref": -2.9007806604204234, "enthalpy_of_reaction_abs_error": 0.19837269026902504 }, "004684": { "activation_energy_pred": 83.05400494972127, "activation_energy_ref": 64.78150174979237, "activation_energy_abs_error": 18.272503199928906, "enthalpy_of_reaction_pred": -0.3603210627043154, "enthalpy_of_reaction_ref": 0.8245289699989371, "enthalpy_of_reaction_abs_error": 1.1848500327032525 }, "005756": { "activation_energy_pred": 133.60029402500368, "activation_energy_ref": 113.45284473968786, "activation_energy_abs_error": 20.147449285315815, "enthalpy_of_reaction_pred": 33.43103859756957, "enthalpy_of_reaction_ref": 36.24800883146236, "enthalpy_of_reaction_abs_error": 2.816970233892789 }, "000016": { "activation_energy_pred": 89.29206334752962, "activation_energy_ref": 82.6316915693169, "activation_energy_abs_error": 6.6603717782127205, "enthalpy_of_reaction_pred": 10.87719207990449, "enthalpy_of_reaction_ref": 12.284500265261158, "enthalpy_of_reaction_abs_error": 1.4073081853566691 }, "005564": { "activation_energy_pred": 130.4587447596714, "activation_energy_ref": 82.17661531484919, "activation_energy_abs_error": 48.2821294448222, "enthalpy_of_reaction_pred": 11.732954603794497, "enthalpy_of_reaction_ref": 10.778663262666669, "enthalpy_of_reaction_abs_error": 0.9542913411278278 }, "011356": { "activation_energy_pred": 58.07925129213254, "activation_energy_ref": 47.92906074252096, "activation_energy_abs_error": 10.15019054961158, "enthalpy_of_reaction_pred": 14.739383470616303, "enthalpy_of_reaction_ref": 15.021363157895394, "enthalpy_of_reaction_abs_error": 0.2819796872790903 }, "010284": { "activation_energy_pred": 52.651915285387076, "activation_energy_ref": 26.052826823259238, "activation_energy_abs_error": 26.59908846212784, "enthalpy_of_reaction_pred": 23.555989473272348, "enthalpy_of_reaction_ref": 16.862624920875533, "enthalpy_of_reaction_abs_error": 6.693364552396815 }, "007233": { "activation_energy_pred": 114.60461800140911, "activation_energy_ref": 98.79737318112166, "activation_energy_abs_error": 15.807244820287451, "enthalpy_of_reaction_pred": 21.68682396056829, "enthalpy_of_reaction_ref": 22.4306943048432, "enthalpy_of_reaction_abs_error": 0.7438703442749102 }, "002741": { "activation_energy_pred": 167.740714714746, "activation_energy_ref": 144.16962972233887, "activation_energy_abs_error": 23.571084992407123, "enthalpy_of_reaction_pred": 119.525252513733, "enthalpy_of_reaction_ref": 109.1687578978308, "enthalpy_of_reaction_abs_error": 10.356494615902193 }, "003693": { "activation_energy_pred": 74.82292067393428, "activation_energy_ref": 62.136413118307246, "activation_energy_abs_error": 12.686507555627031, "enthalpy_of_reaction_pred": 58.259411823470145, "enthalpy_of_reaction_ref": 43.24654700310202, "enthalpy_of_reaction_abs_error": 15.012864820368122 }, "008627": { "activation_energy_pred": 86.13925404899055, "activation_energy_ref": 85.94769812011509, "activation_energy_abs_error": 0.19155592887545936, "enthalpy_of_reaction_pred": 22.520066418044735, "enthalpy_of_reaction_ref": 24.3381642762688, "enthalpy_of_reaction_abs_error": 1.8180978582240641 }, "005904": { "activation_energy_pred": 78.78645236350712, "activation_energy_ref": 69.22408825450111, "activation_energy_abs_error": 9.562364109006012, "enthalpy_of_reaction_pred": 68.86636310635367, "enthalpy_of_reaction_ref": 56.036466723599005, "enthalpy_of_reaction_abs_error": 12.829896382754669 }, "001598": { "activation_energy_pred": 87.37785770196933, "activation_energy_ref": 76.90123805069015, "activation_energy_abs_error": 10.47661965127918, "enthalpy_of_reaction_pred": 2.6123277044971474, "enthalpy_of_reaction_ref": -2.9539733188285027, "enthalpy_of_reaction_abs_error": 5.56630102332565 }, "005138": { "activation_energy_pred": 90.60948723295587, "activation_energy_ref": 72.41700073159882, "activation_energy_abs_error": 18.192486501357052, "enthalpy_of_reaction_pred": 66.332855634304, "enthalpy_of_reaction_ref": 26.747061425092397, "enthalpy_of_reaction_abs_error": 39.5857942092116 }, "000678": { "activation_energy_pred": 86.26311441429425, "activation_energy_ref": 83.2385667526687, "activation_energy_abs_error": 3.0245476616255473, "enthalpy_of_reaction_pred": 21.596743694884935, "enthalpy_of_reaction_ref": 20.478480838763062, "enthalpy_of_reaction_abs_error": 1.1182628561218735 }, "002913": { "activation_energy_pred": 137.36114511682536, "activation_energy_ref": 118.58608615581761, "activation_energy_abs_error": 18.775058961007744, "enthalpy_of_reaction_pred": 60.64653886377346, "enthalpy_of_reaction_ref": 61.55726795416558, "enthalpy_of_reaction_abs_error": 0.9107290903921239 }, "011538": { "activation_energy_pred": 105.146190105821, "activation_energy_ref": 85.93797768498189, "activation_energy_abs_error": 19.208212420839118, "enthalpy_of_reaction_pred": 37.07928935729433, "enthalpy_of_reaction_ref": 40.17375671499758, "enthalpy_of_reaction_abs_error": 3.0944673577032518 }, "008415": { "activation_energy_pred": 131.35954741641763, "activation_energy_ref": 115.408519108576, "activation_energy_abs_error": 15.951028307841625, "enthalpy_of_reaction_pred": 24.09647106731427, "enthalpy_of_reaction_ref": 24.332963477936573, "enthalpy_of_reaction_abs_error": 0.2364924106223043 }, "007039": { "activation_energy_pred": 96.13816353859147, "activation_energy_ref": 84.94937476012274, "activation_energy_abs_error": 11.188788778468734, "enthalpy_of_reaction_pred": 60.87173952793819, "enthalpy_of_reaction_ref": 53.558345430443296, "enthalpy_of_reaction_abs_error": 7.313394097494893 }, "011960": { "activation_energy_pred": 83.48188621166628, "activation_energy_ref": 56.700310038693715, "activation_energy_abs_error": 26.781576172972564, "enthalpy_of_reaction_pred": 14.885763902333565, "enthalpy_of_reaction_ref": 15.230227168620331, "enthalpy_of_reaction_abs_error": 0.34446326628676616 }, "008071": { "activation_energy_pred": 122.66680177903618, "activation_energy_ref": 93.94086311908904, "activation_energy_abs_error": 28.725938659947133, "enthalpy_of_reaction_pred": 41.54952254128875, "enthalpy_of_reaction_ref": 41.440891193109564, "enthalpy_of_reaction_abs_error": 0.10863134817918763 }, "003499": { "activation_energy_pred": 96.67864513263339, "activation_energy_ref": 81.90062812404358, "activation_energy_abs_error": 14.778017008589813, "enthalpy_of_reaction_pred": 17.250370876223315, "enthalpy_of_reaction_ref": 16.218370631046128, "enthalpy_of_reaction_abs_error": 1.032000245177187 }, "007805": { "activation_energy_pred": 104.06522691773716, "activation_energy_ref": 88.90401901456062, "activation_energy_abs_error": 15.161207903176546, "enthalpy_of_reaction_pred": 115.61802099019405, "enthalpy_of_reaction_ref": 86.70890755864093, "enthalpy_of_reaction_abs_error": 28.909113431553124 }, "009391": { "activation_energy_pred": 142.07909903139807, "activation_energy_ref": 122.75127620913554, "activation_energy_abs_error": 19.327822822262533, "enthalpy_of_reaction_pred": 45.10769303533016, "enthalpy_of_reaction_ref": 46.12065330357291, "enthalpy_of_reaction_abs_error": 1.0129602682427503 }, "002779": { "activation_energy_pred": 95.72154230985325, "activation_energy_ref": 59.313135083415546, "activation_energy_abs_error": 36.4084072264377, "enthalpy_of_reaction_pred": 19.907738713547587, "enthalpy_of_reaction_ref": 19.280532164149918, "enthalpy_of_reaction_abs_error": 0.6272065493976697 }, "008243": { "activation_energy_pred": 123.8828853656305, "activation_energy_ref": 121.93792638281593, "activation_energy_abs_error": 1.944958982814569, "enthalpy_of_reaction_pred": 10.561911150056403, "enthalpy_of_reaction_ref": 11.404295770218596, "enthalpy_of_reaction_abs_error": 0.8423846201621927 }, "000812": { "activation_energy_pred": 90.82342786391382, "activation_energy_ref": 65.7041826104396, "activation_energy_abs_error": 25.11924525347422, "enthalpy_of_reaction_pred": 17.948492935160175, "enthalpy_of_reaction_ref": 17.291264704224886, "enthalpy_of_reaction_abs_error": 0.6572282309352886 }, "004648": { "activation_energy_pred": 83.03148488330771, "activation_energy_ref": 107.10093754983973, "activation_energy_abs_error": 24.069452666532015, "enthalpy_of_reaction_pred": 102.37622193639982, "enthalpy_of_reaction_ref": 78.65074356194236, "enthalpy_of_reaction_abs_error": 23.725478374457452 }, "006923": { "activation_energy_pred": 99.76389423190267, "activation_energy_ref": 81.03178870375268, "activation_energy_abs_error": 18.732105528149987, "enthalpy_of_reaction_pred": 63.3264267675404, "enthalpy_of_reaction_ref": 56.570627115725074, "enthalpy_of_reaction_abs_error": 6.755799651815323 }, "009157": { "activation_energy_pred": 86.63469551017624, "activation_energy_ref": 78.30334799198317, "activation_energy_abs_error": 8.33134751819307, "enthalpy_of_reaction_pred": 56.457806510006776, "enthalpy_of_reaction_ref": 55.10129089470138, "enthalpy_of_reaction_abs_error": 1.3565156153053977 }, "010846": { "activation_energy_pred": 95.59768194457865, "activation_energy_ref": 89.8083543855173, "activation_energy_abs_error": 5.789327559061348, "enthalpy_of_reaction_pred": 61.840102383925114, "enthalpy_of_reaction_ref": 58.51212610892253, "enthalpy_of_reaction_abs_error": 3.327976275002584 }, "008085": { "activation_energy_pred": 104.15530718342052, "activation_energy_ref": 77.83114041565568, "activation_energy_abs_error": 26.324166767764837, "enthalpy_of_reaction_pred": 7.949583445559256, "enthalpy_of_reaction_ref": 9.539745688234689, "enthalpy_of_reaction_abs_error": 1.590162242675433 }, "010248": { "activation_energy_pred": 123.0834230077744, "activation_energy_ref": 120.74153035480413, "activation_energy_abs_error": 2.341892652970273, "enthalpy_of_reaction_pred": 32.800476737873396, "enthalpy_of_reaction_ref": 34.39231472759275, "enthalpy_of_reaction_abs_error": 1.5918379897193518 }, "009365": { "activation_energy_pred": 116.2035427170922, "activation_energy_ref": 120.07845598983113, "activation_energy_abs_error": 3.8749132727389224, "enthalpy_of_reaction_pred": 80.10387624896248, "enthalpy_of_reaction_ref": 74.71407494321465, "enthalpy_of_reaction_abs_error": 5.389801305747824 }, "001108": { "activation_energy_pred": 40.76132021663943, "activation_energy_ref": 22.465735687612323, "activation_energy_abs_error": 18.29558452902711, "enthalpy_of_reaction_pred": -13.061638522456633, "enthalpy_of_reaction_ref": -13.304437435261207, "enthalpy_of_reaction_abs_error": 0.24279891280457377 }, "001934": { "activation_energy_pred": 120.09951420739526, "activation_energy_ref": 103.8792354411853, "activation_energy_abs_error": 16.220278766209958, "enthalpy_of_reaction_pred": 27.609601428499445, "enthalpy_of_reaction_ref": 27.876424007001333, "enthalpy_of_reaction_abs_error": 0.2668225785018876 }, "006749": { "activation_energy_pred": 103.65986572220572, "activation_energy_ref": 69.4274948783277, "activation_energy_abs_error": 34.232370843878016, "enthalpy_of_reaction_pred": 83.39180594598292, "enthalpy_of_reaction_ref": 10.886958906485233, "enthalpy_of_reaction_abs_error": 72.50484703949769 }, "009701": { "activation_energy_pred": 122.61050161300227, "activation_energy_ref": 98.68634209802258, "activation_energy_abs_error": 23.924159514979692, "enthalpy_of_reaction_pred": 11.169952943339013, "enthalpy_of_reaction_ref": 15.516606982593657, "enthalpy_of_reaction_abs_error": 4.346654039254645 }, "004822": { "activation_energy_pred": 102.19606140506221, "activation_energy_ref": 92.97340312117012, "activation_energy_abs_error": 9.222658283892088, "enthalpy_of_reaction_pred": 25.95437654678244, "enthalpy_of_reaction_ref": 25.906769041204825, "enthalpy_of_reaction_abs_error": 0.047607505577616394 }, "003835": { "activation_energy_pred": 94.14513766058371, "activation_energy_ref": 108.41204036021372, "activation_energy_abs_error": 14.266902699630009, "enthalpy_of_reaction_pred": 82.64864375418983, "enthalpy_of_reaction_ref": 47.64469692809507, "enthalpy_of_reaction_abs_error": 35.00394682609476 }, "003009": { "activation_energy_pred": 128.9724203760852, "activation_energy_ref": 133.05226327615674, "activation_energy_abs_error": 4.079842900071526, "enthalpy_of_reaction_pred": 75.9714440612297, "enthalpy_of_reaction_ref": 77.3086437926977, "enthalpy_of_reaction_abs_error": 1.3371997314679902 }, "009533": { "activation_energy_pred": 123.59012450219598, "activation_energy_ref": 93.97183717388543, "activation_energy_abs_error": 29.618287328310544, "enthalpy_of_reaction_pred": 14.694343337789178, "enthalpy_of_reaction_ref": 5.9407501335663255, "enthalpy_of_reaction_abs_error": 8.753593204222852 }, "000011": { "activation_energy_pred": 92.18589188225451, "activation_energy_ref": 88.36061565921409, "activation_energy_abs_error": 3.8252762230404187, "enthalpy_of_reaction_pred": 81.60146066575544, "enthalpy_of_reaction_ref": 80.68370889747166, "enthalpy_of_reaction_abs_error": 0.9177517682837788 }, "005563": { "activation_energy_pred": 83.07652501613484, "activation_energy_ref": 66.00439430156257, "activation_energy_abs_error": 17.072130714572268, "enthalpy_of_reaction_pred": 62.08782311450341, "enthalpy_of_reaction_ref": 51.07288704579696, "enthalpy_of_reaction_abs_error": 11.014936068706447 }, "011351": { "activation_energy_pred": 56.840647639124654, "activation_energy_ref": 47.142175186017994, "activation_energy_abs_error": 9.69847245310666, "enthalpy_of_reaction_pred": 11.41767367394641, "enthalpy_of_reaction_ref": 11.279114223609213, "enthalpy_of_reaction_abs_error": 0.13855945033719763 }, "007234": { "activation_energy_pred": 79.65347492060391, "activation_energy_ref": 61.67067202689941, "activation_energy_abs_error": 17.982802893704502, "enthalpy_of_reaction_pred": 7.836983113491442, "enthalpy_of_reaction_ref": 9.672535410441924, "enthalpy_of_reaction_abs_error": 1.8355522969504818 }, "010283": { "activation_energy_pred": 105.8893522976141, "activation_energy_ref": 103.45396607383736, "activation_energy_abs_error": 2.4353862237767316, "enthalpy_of_reaction_pred": 58.01169109286275, "enthalpy_of_reaction_ref": 63.017185572127346, "enthalpy_of_reaction_abs_error": 5.005494479264598 }, "002746": { "activation_energy_pred": 72.69477439744514, "activation_energy_ref": 79.67844980099471, "activation_energy_abs_error": 6.983675403549569, "enthalpy_of_reaction_pred": -17.666992104932433, "enthalpy_of_reaction_ref": -12.854164702846901, "enthalpy_of_reaction_abs_error": 4.8128274020855315 }, "003694": { "activation_energy_pred": 83.40306597921881, "activation_energy_ref": 62.02632028743392, "activation_energy_abs_error": 21.37674569178489, "enthalpy_of_reaction_pred": 69.24920423547155, "enthalpy_of_reaction_ref": 55.54497540535522, "enthalpy_of_reaction_abs_error": 13.704228830116335 }, "011163": { "activation_energy_pred": 74.09101851534797, "activation_energy_ref": 71.93434280113433, "activation_energy_abs_error": 2.156675714213634, "enthalpy_of_reaction_pred": -9.12062689929735, "enthalpy_of_reaction_ref": -9.183900013274979, "enthalpy_of_reaction_abs_error": 0.06327311397762969 }, "008872": { "activation_energy_pred": 109.96548431928386, "activation_energy_ref": 90.6507280927035, "activation_energy_abs_error": 19.314756226580357, "enthalpy_of_reaction_pred": 46.00849569204729, "enthalpy_of_reaction_ref": 50.726960224390496, "enthalpy_of_reaction_abs_error": 4.718464532343205 }, "007006": { "activation_energy_pred": 97.55692772293696, "activation_energy_ref": 76.79100327714696, "activation_energy_abs_error": 20.765924445790006, "enthalpy_of_reaction_pred": 80.32907691312721, "enthalpy_of_reaction_ref": 43.77710285547073, "enthalpy_of_reaction_abs_error": 36.55197405765648 }, "002574": { "activation_energy_pred": 49.22886518982705, "activation_energy_ref": 60.69860968639841, "activation_energy_abs_error": 11.469744496571366, "enthalpy_of_reaction_pred": -55.230462890234776, "enthalpy_of_reaction_ref": -48.57799713127315, "enthalpy_of_reaction_abs_error": 6.652465758961625 }, "000223": { "activation_energy_pred": 99.11081230579293, "activation_energy_ref": 88.6569809683715, "activation_energy_abs_error": 10.453831337421434, "enthalpy_of_reaction_pred": 94.60679902217817, "enthalpy_of_reaction_ref": 76.43898798260489, "enthalpy_of_reaction_abs_error": 18.16781103957328 }, "004683": { "activation_energy_pred": 106.47487402448314, "activation_energy_ref": 76.73796241328819, "activation_energy_abs_error": 29.736911611194955, "enthalpy_of_reaction_pred": 5.112055076897377, "enthalpy_of_reaction_ref": 3.584810013329843, "enthalpy_of_reaction_abs_error": 1.527245063567534 }, "005751": { "activation_energy_pred": 127.91397725444403, "activation_energy_ref": 94.10227097460302, "activation_energy_abs_error": 33.81170627984102, "enthalpy_of_reaction_pred": 43.9141295151494, "enthalpy_of_reaction_ref": 38.87485256284708, "enthalpy_of_reaction_abs_error": 5.039276952302316 }, "007462": { "activation_energy_pred": 68.70872264142963, "activation_energy_ref": 53.98410243538092, "activation_energy_abs_error": 14.724620206048712, "enthalpy_of_reaction_pred": 8.940466367959743, "enthalpy_of_reaction_ref": 10.513702668016776, "enthalpy_of_reaction_abs_error": 1.573236300057033 }, "011507": { "activation_energy_pred": 127.46357592608547, "activation_energy_ref": 100.58421104939771, "activation_energy_abs_error": 26.87936487668776, "enthalpy_of_reaction_pred": 29.23104621062521, "enthalpy_of_reaction_ref": 31.236281859426526, "enthalpy_of_reaction_abs_error": 2.0052356488013174 }, "002110": { "activation_energy_pred": 126.29253247234738, "activation_energy_ref": 99.57812734274194, "activation_energy_abs_error": 26.71440512960544, "enthalpy_of_reaction_pred": 104.26790751551744, "enthalpy_of_reaction_ref": 88.57690875435947, "enthalpy_of_reaction_abs_error": 15.69099876115797 }, "001795": { "activation_energy_pred": 172.12086763305706, "activation_energy_ref": 133.11052244584425, "activation_energy_abs_error": 39.010345187212806, "enthalpy_of_reaction_pred": 135.0077981761424, "enthalpy_of_reaction_ref": 100.99297710644896, "enthalpy_of_reaction_abs_error": 34.014821069693426 }, "000647": { "activation_energy_pred": 90.74460763149546, "activation_energy_ref": 70.297250964446, "activation_energy_abs_error": 20.447356667049462, "enthalpy_of_reaction_pred": 96.20572373786126, "enthalpy_of_reaction_ref": 67.55627989291679, "enthalpy_of_reaction_abs_error": 28.64944384494447 }, "005335": { "activation_energy_pred": 80.19395651461673, "activation_energy_ref": 74.59908226749394, "activation_energy_abs_error": 5.594874247122789, "enthalpy_of_reaction_pred": 36.68518819496967, "enthalpy_of_reaction_ref": 40.342575582588324, "enthalpy_of_reaction_abs_error": 3.6573873876186553 }, "000475": { "activation_energy_pred": 103.26576455991017, "activation_energy_ref": 90.8135618379747, "activation_energy_abs_error": 12.452202721935464, "enthalpy_of_reaction_pred": 25.087353989685653, "enthalpy_of_reaction_ref": 24.904534038272686, "enthalpy_of_reaction_abs_error": 0.18281995141296647 }, "005107": { "activation_energy_pred": 110.23572511627572, "activation_energy_ref": 85.89489677661913, "activation_energy_abs_error": 24.340828339656582, "enthalpy_of_reaction_pred": 80.1489163817896, "enthalpy_of_reaction_ref": 50.814313054055674, "enthalpy_of_reaction_abs_error": 29.33460332773393 }, "007650": { "activation_energy_pred": 90.41806666841148, "activation_energy_ref": 86.10989230769337, "activation_energy_abs_error": 4.308174360718112, "enthalpy_of_reaction_pred": 31.48305285241804, "enthalpy_of_reaction_ref": 34.8515141584503, "enthalpy_of_reaction_abs_error": 3.368461306032259 }, "011735": { "activation_energy_pred": 101.90330054162769, "activation_energy_ref": 76.62845624101465, "activation_energy_abs_error": 25.27484430061304, "enthalpy_of_reaction_pred": 23.82623027029331, "enthalpy_of_reaction_ref": 21.278324841958238, "enthalpy_of_reaction_abs_error": 2.5479054283350706 }, "006782": { "activation_energy_pred": 62.62830470857443, "activation_energy_ref": 66.93659278636915, "activation_energy_abs_error": 4.308288077794714, "enthalpy_of_reaction_pred": -8.107223910483299, "enthalpy_of_reaction_ref": -3.654047084361082, "enthalpy_of_reaction_abs_error": 4.453176826122217 }, "008618": { "activation_energy_pred": 85.44113199002459, "activation_energy_ref": 54.42134487131261, "activation_energy_abs_error": 31.019787118711974, "enthalpy_of_reaction_pred": 68.14572098097415, "enthalpy_of_reaction_ref": 35.254336947982665, "enthalpy_of_reaction_abs_error": 32.89138403299148 }, "002322": { "activation_energy_pred": 101.99338080728194, "activation_energy_ref": 106.79133524256758, "activation_energy_abs_error": 4.7979544352856465, "enthalpy_of_reaction_pred": 10.708291581773665, "enthalpy_of_reaction_ref": 12.695783388160635, "enthalpy_of_reaction_abs_error": 1.98749180638697 }, "010421": { "activation_energy_pred": 58.462092421221314, "activation_energy_ref": 37.03826536872657, "activation_energy_abs_error": 21.423827052494744, "enthalpy_of_reaction_pred": 18.488974529202096, "enthalpy_of_reaction_ref": 18.49990576339769, "enthalpy_of_reaction_abs_error": 0.010931234195595607 }, "007496": { "activation_energy_pred": 107.33063654834405, "activation_energy_ref": 80.50250042052357, "activation_energy_abs_error": 26.82813612782047, "enthalpy_of_reaction_pred": 90.3505064691708, "enthalpy_of_reaction_ref": 63.40436160177342, "enthalpy_of_reaction_abs_error": 26.94614486739738 }, "006544": { "activation_energy_pred": 94.76443948710221, "activation_energy_ref": 79.988758746651, "activation_energy_abs_error": 14.775680740451207, "enthalpy_of_reaction_pred": 13.331879319477594, "enthalpy_of_reaction_ref": 9.197570557618747, "enthalpy_of_reaction_abs_error": 4.134308761858847 }, "003036": { "activation_energy_pred": 91.7017104542465, "activation_energy_ref": 69.60287322770455, "activation_energy_abs_error": 22.098837226541946, "enthalpy_of_reaction_pred": 15.178524765768088, "enthalpy_of_reaction_ref": 15.345587251067627, "enthalpy_of_reaction_abs_error": 0.16706248529953882 }, "001761": { "activation_energy_pred": 119.17619148426456, "activation_energy_ref": 112.57799886161229, "activation_energy_abs_error": 6.598192622652277, "enthalpy_of_reaction_pred": 74.30495914630592, "enthalpy_of_reaction_ref": 71.2954929364787, "enthalpy_of_reaction_abs_error": 3.009466209827224 }, "004213": { "activation_energy_pred": 55.219202857027994, "activation_energy_ref": 71.3036359383841, "activation_energy_abs_error": 16.08443308135611, "enthalpy_of_reaction_pred": 40.13075835694326, "enthalpy_of_reaction_ref": 65.80530964909121, "enthalpy_of_reaction_abs_error": 25.674551292147953 }, "001553": { "activation_energy_pred": 105.86683223120053, "activation_energy_ref": 89.32201918691862, "activation_energy_abs_error": 16.54481304428191, "enthalpy_of_reaction_pred": 31.550613051687833, "enthalpy_of_reaction_ref": 34.25140478205867, "enthalpy_of_reaction_abs_error": 2.700791730370838 }, "000481": { "activation_energy_pred": 94.13387762737693, "activation_energy_ref": 100.27239802636905, "activation_energy_abs_error": 6.138520398992114, "enthalpy_of_reaction_pred": 95.12476054977742, "enthalpy_of_reaction_ref": 92.1676157877373, "enthalpy_of_reaction_abs_error": 2.957144762040116 }, "004021": { "activation_energy_pred": 147.32627450679138, "activation_energy_ref": 122.18462701719545, "activation_energy_abs_error": 25.141647489595925, "enthalpy_of_reaction_pred": 34.60208205130766, "enthalpy_of_reaction_ref": 36.21847102032916, "enthalpy_of_reaction_abs_error": 1.6163889690215 }, "010613": { "activation_energy_pred": 136.2914419619483, "activation_energy_ref": 127.8207570174709, "activation_energy_abs_error": 8.470684944477398, "enthalpy_of_reaction_pred": 87.96337942883838, "enthalpy_of_reaction_ref": 85.64732453160104, "enthalpy_of_reaction_abs_error": 2.3160548972373363 }, "006776": { "activation_energy_pred": 90.75586766470224, "activation_energy_ref": 54.36911349464208, "activation_energy_abs_error": 36.38675417006016, "enthalpy_of_reaction_pred": -0.15764046492404304, "enthalpy_of_reaction_ref": 0.4628745027584955, "enthalpy_of_reaction_abs_error": 0.6205149676825386 }, "003204": { "activation_energy_pred": 102.48882226849673, "activation_energy_ref": 80.96855482738465, "activation_energy_abs_error": 21.520267441112082, "enthalpy_of_reaction_pred": 77.2663478803006, "enthalpy_of_reaction_ref": 49.54366628002026, "enthalpy_of_reaction_abs_error": 27.72268160028034 }, "001137": { "activation_energy_pred": 105.68667169986293, "activation_energy_ref": 96.84862319071544, "activation_energy_abs_error": 8.838048509147484, "enthalpy_of_reaction_pred": 15.831606691906927, "enthalpy_of_reaction_ref": 16.157713747787056, "enthalpy_of_reaction_abs_error": 0.32610705588012934 }, "004445": { "activation_energy_pred": 95.47382157927495, "activation_energy_ref": 78.28270650783088, "activation_energy_abs_error": 17.191115071444074, "enthalpy_of_reaction_pred": 75.18324173660949, "enthalpy_of_reaction_ref": 50.97507206481532, "enthalpy_of_reaction_abs_error": 24.208169671794167 }, "005597": { "activation_energy_pred": 116.00086211928283, "activation_energy_ref": 89.31475363150821, "activation_energy_abs_error": 26.686108487774618, "enthalpy_of_reaction_pred": 28.9270253139548, "enthalpy_of_reaction_ref": 24.671655931073474, "enthalpy_of_reaction_abs_error": 4.255369382881327 }, "006312": { "activation_energy_pred": 101.44163918006234, "activation_energy_ref": 86.29551976901712, "activation_energy_abs_error": 15.14611941104522, "enthalpy_of_reaction_pred": 15.009624267637264, "enthalpy_of_reaction_ref": 15.780831885174848, "enthalpy_of_reaction_abs_error": 0.7712076175375842 }, "010277": { "activation_energy_pred": 93.2330749706598, "activation_energy_ref": 70.3448367631645, "activation_energy_abs_error": 22.888238207495306, "enthalpy_of_reaction_pred": -1.8466454462904949, "enthalpy_of_reaction_ref": -0.9344769716262817, "enthalpy_of_reaction_abs_error": 0.9121684746642131 }, "008288": { "activation_energy_pred": 85.77893298628624, "activation_energy_ref": 61.71547651549918, "activation_energy_abs_error": 24.06345647078706, "enthalpy_of_reaction_pred": 14.975844167987816, "enthalpy_of_reaction_ref": 17.83487557701301, "enthalpy_of_reaction_abs_error": 2.8590314090251923 }, "003660": { "activation_energy_pred": 88.24488025909523, "activation_energy_ref": 68.27853097193292, "activation_energy_abs_error": 19.966349287162302, "enthalpy_of_reaction_pred": 16.518468717637006, "enthalpy_of_reaction_ref": 16.97153100586729, "enthalpy_of_reaction_abs_error": 0.45306228823028505 }, "006120": { "activation_energy_pred": 86.09421391613432, "activation_energy_ref": 62.40842924095341, "activation_energy_abs_error": 23.685784675180912, "enthalpy_of_reaction_pred": 16.6423290829116, "enthalpy_of_reaction_ref": 14.062732155143749, "enthalpy_of_reaction_abs_error": 2.5795969277678523 }, "011197": { "activation_energy_pred": 85.50869218929438, "activation_energy_ref": 66.29410882623051, "activation_energy_abs_error": 19.214583363063866, "enthalpy_of_reaction_pred": -9.300787430634955, "enthalpy_of_reaction_ref": -7.803602300467901, "enthalpy_of_reaction_abs_error": 1.497185130167054 }, "009954": { "activation_energy_pred": 135.25551890672068, "activation_energy_ref": 108.49779900212889, "activation_energy_abs_error": 26.757719904591795, "enthalpy_of_reaction_pred": 35.87446580390679, "enthalpy_of_reaction_ref": 30.259306684718467, "enthalpy_of_reaction_abs_error": 5.61515911918832 }, "008886": { "activation_energy_pred": 118.18530856186408, "activation_energy_ref": 122.81006047874689, "activation_energy_abs_error": 4.624751916882815, "enthalpy_of_reaction_pred": 100.14673536102055, "enthalpy_of_reaction_ref": 103.82031092318357, "enthalpy_of_reaction_abs_error": 3.6735755621630233 }, "010045": { "activation_energy_pred": 104.08774698415073, "activation_energy_ref": 102.50420372490771, "activation_energy_abs_error": 1.5835432592430152, "enthalpy_of_reaction_pred": 29.27608634342323, "enthalpy_of_reaction_ref": 30.60836954729166, "enthalpy_of_reaction_abs_error": 1.3322832038684282 }, "009168": { "activation_energy_pred": 124.9863686200988, "activation_energy_ref": 101.77752751205117, "activation_energy_abs_error": 23.208841108047636, "enthalpy_of_reaction_pred": 92.53495291169384, "enthalpy_of_reaction_ref": 74.97917898651212, "enthalpy_of_reaction_abs_error": 17.55577392518171 }, "002580": { "activation_energy_pred": 82.1194221933838, "activation_energy_ref": 65.68411215991364, "activation_energy_abs_error": 16.43531003347016, "enthalpy_of_reaction_pred": -11.597834205284016, "enthalpy_of_reaction_ref": -10.057313412748044, "enthalpy_of_reaction_abs_error": 1.5405207925359719 }, "003452": { "activation_energy_pred": 91.7017104542465, "activation_energy_ref": 67.45461677300045, "activation_energy_abs_error": 24.247093681246042, "enthalpy_of_reaction_pred": 68.47226194405812, "enthalpy_of_reaction_ref": 56.568262158107245, "enthalpy_of_reaction_abs_error": 11.903999785950873 }, "010879": { "activation_energy_pred": 128.70217957909335, "activation_energy_ref": 106.22513653966598, "activation_energy_abs_error": 22.47704303942737, "enthalpy_of_reaction_pred": 50.219748112227535, "enthalpy_of_reaction_ref": 49.97302280465374, "enthalpy_of_reaction_abs_error": 0.24672530757379718 }, "001305": { "activation_energy_pred": 79.40575418999651, "activation_energy_ref": 92.66969086864265, "activation_energy_abs_error": 13.263936678646132, "enthalpy_of_reaction_pred": 26.20209727738984, "enthalpy_of_reaction_ref": 28.52816969284322, "enthalpy_of_reaction_abs_error": 2.326072415453382 }, "004677": { "activation_energy_pred": 85.81271308593568, "activation_energy_ref": 73.16287653741892, "activation_energy_abs_error": 12.64983654851676, "enthalpy_of_reaction_pred": -31.573133118072292, "enthalpy_of_reaction_ref": -28.238499972299905, "enthalpy_of_reaction_abs_error": 3.3346331457723863 }, "010884": { "activation_energy_pred": 76.47814555565128, "activation_energy_ref": 75.82653926030616, "activation_energy_abs_error": 0.6516062953451183, "enthalpy_of_reaction_pred": 13.354399385891156, "enthalpy_of_reaction_ref": 16.12675588275306, "enthalpy_of_reaction_abs_error": 2.772356496861903 }, "008047": { "activation_energy_pred": 116.8791447096155, "activation_energy_ref": 102.48398129158886, "activation_energy_abs_error": 14.395163418026641, "enthalpy_of_reaction_pred": 6.7560199254367035, "enthalpy_of_reaction_ref": 9.594395549036562, "enthalpy_of_reaction_abs_error": 2.838375623599859 }, "007833": { "activation_energy_pred": 126.31505253876094, "activation_energy_ref": 114.4554415018647, "activation_energy_abs_error": 11.85961103689624, "enthalpy_of_reaction_pred": 21.41658316354733, "enthalpy_of_reaction_ref": 20.448158578103175, "enthalpy_of_reaction_abs_error": 0.9684245854441542 }, "009195": { "activation_energy_pred": 82.2432825586584, "activation_energy_ref": 70.0946616716974, "activation_energy_abs_error": 12.148620886960998, "enthalpy_of_reaction_pred": -10.26915028662188, "enthalpy_of_reaction_ref": -8.972819325310411, "enthalpy_of_reaction_abs_error": 1.2963309613114689 }, "011956": { "activation_energy_pred": 107.39819674761384, "activation_energy_ref": 80.95753601242905, "activation_energy_abs_error": 26.440660735184792, "enthalpy_of_reaction_pred": 78.8652725959546, "enthalpy_of_reaction_ref": 73.87126982322661, "enthalpy_of_reaction_abs_error": 4.994002772727981 }, "005758": { "activation_energy_pred": 91.98321128447424, "activation_energy_ref": 67.63448419954511, "activation_energy_abs_error": 24.348727084929124, "enthalpy_of_reaction_pred": 87.79447893070756, "enthalpy_of_reaction_ref": 55.66948112435057, "enthalpy_of_reaction_abs_error": 32.12499780635699 }, "000018": { "activation_energy_pred": 123.59012450219598, "activation_energy_ref": 116.90095639991341, "activation_energy_abs_error": 6.689168102282565, "enthalpy_of_reaction_pred": 73.52801685489248, "enthalpy_of_reaction_ref": 75.34342155369814, "enthalpy_of_reaction_abs_error": 1.8154046988056507 }, "000824": { "activation_energy_pred": 95.03468028412317, "activation_energy_ref": 70.7283435567515, "activation_energy_abs_error": 24.306336727371672, "enthalpy_of_reaction_pred": 76.87224671797594, "enthalpy_of_reaction_ref": 62.89792545567616, "enthalpy_of_reaction_abs_error": 13.974321262299782 }, "011358": { "activation_energy_pred": 132.7332714679069, "activation_energy_ref": 119.14228373861988, "activation_energy_abs_error": 13.590987729287008, "enthalpy_of_reaction_pred": 20.087899244885193, "enthalpy_of_reaction_ref": 21.315073615172878, "enthalpy_of_reaction_abs_error": 1.2271743702876847 }, "008275": { "activation_energy_pred": 100.86737748637097, "activation_energy_ref": 91.10225747563527, "activation_energy_abs_error": 9.7651200107357, "enthalpy_of_reaction_pred": 102.55638246773742, "enthalpy_of_reaction_ref": 86.9194743791013, "enthalpy_of_reaction_abs_error": 15.636908088636119 }, "005932": { "activation_energy_pred": 88.16606002661865, "activation_energy_ref": 60.92689103583689, "activation_energy_abs_error": 27.239168990781764, "enthalpy_of_reaction_pred": 63.19130636900081, "enthalpy_of_reaction_ref": 36.04791451623896, "enthalpy_of_reaction_abs_error": 27.14339185276185 }, "007659": { "activation_energy_pred": 161.26619561956613, "activation_energy_ref": 141.66654327942524, "activation_energy_abs_error": 19.599652340140892, "enthalpy_of_reaction_pred": 63.77682809586986, "enthalpy_of_reaction_ref": 66.24580421549035, "enthalpy_of_reaction_abs_error": 2.4689761196204927 }, "008611": { "activation_energy_pred": 95.0797204169503, "activation_energy_ref": 82.7684695533826, "activation_energy_abs_error": 12.311250863567693, "enthalpy_of_reaction_pred": 69.47440489963628, "enthalpy_of_reaction_ref": 60.409013635478914, "enthalpy_of_reaction_abs_error": 9.06539126415737 }, "002925": { "activation_energy_pred": 84.12370810459834, "activation_energy_ref": 86.12663758566487, "activation_energy_abs_error": 2.0029294810665306, "enthalpy_of_reaction_pred": 50.084627713717055, "enthalpy_of_reaction_ref": 56.08797094231704, "enthalpy_of_reaction_abs_error": 6.003343228599988 }, "002119": { "activation_energy_pred": 110.19068498344859, "activation_energy_ref": 100.26562117523281, "activation_energy_abs_error": 9.925063808215782, "enthalpy_of_reaction_pred": 47.87766120475135, "enthalpy_of_reaction_ref": 46.28737936439575, "enthalpy_of_reaction_abs_error": 1.5902818403556012 }, "008423": { "activation_energy_pred": 123.00460277532693, "activation_energy_ref": 130.455270671373, "activation_energy_abs_error": 7.45066789604607, "enthalpy_of_reaction_pred": 77.42398834522464, "enthalpy_of_reaction_ref": 73.8342864869046, "enthalpy_of_reaction_abs_error": 3.5897018583200406 }, "000488": { "activation_energy_pred": 92.46739271248225, "activation_energy_ref": 87.22611195512582, "activation_energy_abs_error": 5.241280757356435, "enthalpy_of_reaction_pred": 16.72114931541728, "enthalpy_of_reaction_ref": 15.372610067075584, "enthalpy_of_reaction_abs_error": 1.3485392483416945 }, "004814": { "activation_energy_pred": 154.2849750299647, "activation_energy_ref": 109.12254766261321, "activation_energy_abs_error": 45.162427367351484, "enthalpy_of_reaction_pred": 86.76981590868672, "enthalpy_of_reaction_ref": 58.63425199833, "enthalpy_of_reaction_abs_error": 28.135563910356723 }, "004028": { "activation_energy_pred": 79.15803345938912, "activation_energy_ref": 65.34358562217676, "activation_energy_abs_error": 13.814447837212356, "enthalpy_of_reaction_pred": -2.105626210104674, "enthalpy_of_reaction_ref": -2.44050818841788, "enthalpy_of_reaction_abs_error": 0.33488197831320576 }, "009737": { "activation_energy_pred": 141.5160973709426, "activation_energy_ref": 106.72673345837393, "activation_energy_abs_error": 34.78936391256866, "enthalpy_of_reaction_pred": 3.1753293649526313, "enthalpy_of_reaction_ref": 0.3821290966006927, "enthalpy_of_reaction_abs_error": 2.7932002683519386 }, "010428": { "activation_energy_pred": 95.2598809482879, "activation_energy_ref": 80.57303016100195, "activation_energy_abs_error": 14.686850787285948, "enthalpy_of_reaction_pred": -7.476662050787127, "enthalpy_of_reaction_ref": -12.34333599061938, "enthalpy_of_reaction_abs_error": 4.866673939832253 }, "003803": { "activation_energy_pred": 79.52961455530021, "activation_energy_ref": 55.09421001528972, "activation_energy_abs_error": 24.435404540010495, "enthalpy_of_reaction_pred": 55.72590435144957, "enthalpy_of_reaction_ref": 28.188185762497596, "enthalpy_of_reaction_abs_error": 27.537718588951975 }, "009505": { "activation_energy_pred": 95.0797204169503, "activation_energy_ref": 63.96656683451147, "activation_energy_abs_error": 31.113153582438827, "enthalpy_of_reaction_pred": 91.6341502550058, "enthalpy_of_reaction_ref": 55.87845193722751, "enthalpy_of_reaction_abs_error": 35.7556983177783 }, "001768": { "activation_energy_pred": 98.94191180766211, "activation_energy_ref": 92.69071149395313, "activation_energy_abs_error": 6.251200313708978, "enthalpy_of_reaction_pred": 47.39347977677244, "enthalpy_of_reaction_ref": 39.86330375587568, "enthalpy_of_reaction_abs_error": 7.530176020896761 }, "006129": { "activation_energy_pred": 105.7654919323104, "activation_energy_ref": 110.43345814137137, "activation_energy_abs_error": 4.667966209060978, "enthalpy_of_reaction_pred": 43.193487389798975, "enthalpy_of_reaction_ref": 37.538340012251865, "enthalpy_of_reaction_abs_error": 5.6551473775471095 }, "010870": { "activation_energy_pred": 87.6480984989903, "activation_energy_ref": 89.06663576705614, "activation_energy_abs_error": 1.4185372680658475, "enthalpy_of_reaction_pred": 30.897531125548994, "enthalpy_of_reaction_ref": 28.81921648286516, "enthalpy_of_reaction_abs_error": 2.0783146426838357 }, "006915": { "activation_energy_pred": 100.34941595877171, "activation_energy_ref": 87.54244681127602, "activation_energy_abs_error": 12.806969147495693, "enthalpy_of_reaction_pred": 85.8014530527289, "enthalpy_of_reaction_ref": 75.58097567304503, "enthalpy_of_reaction_abs_error": 10.22047737968387 }, "002589": { "activation_energy_pred": 172.5937890278292, "activation_energy_ref": 131.20453207893297, "activation_energy_abs_error": 41.38925694889622, "enthalpy_of_reaction_pred": 3.5919505936908536, "enthalpy_of_reaction_ref": 5.52674769834266, "enthalpy_of_reaction_abs_error": 1.9347971046518069 }, "009161": { "activation_energy_pred": 112.78049262153218, "activation_energy_ref": 102.29525449840003, "activation_energy_abs_error": 10.485238123132149, "enthalpy_of_reaction_pred": 35.964546069619246, "enthalpy_of_reaction_ref": 38.60863243122003, "enthalpy_of_reaction_abs_error": 2.6440863616007846 }, "001902": { "activation_energy_pred": 128.240518217528, "activation_energy_ref": 101.87019685271662, "activation_energy_abs_error": 26.37032136481139, "enthalpy_of_reaction_pred": 54.66746122977929, "enthalpy_of_reaction_ref": 50.41868748416891, "enthalpy_of_reaction_abs_error": 4.248773745610379 }, "003669": { "activation_energy_pred": 114.86359876519418, "activation_energy_ref": 107.32935971242841, "activation_energy_abs_error": 7.53423905276577, "enthalpy_of_reaction_pred": 86.12799401578377, "enthalpy_of_reaction_ref": 63.980001435324084, "enthalpy_of_reaction_abs_error": 22.147992580459686 }, "008281": { "activation_energy_pred": 145.11930799784022, "activation_energy_ref": 131.4224337945925, "activation_energy_abs_error": 13.696874203247717, "enthalpy_of_reaction_pred": 66.77199692948489, "enthalpy_of_reaction_ref": 69.5537439440377, "enthalpy_of_reaction_abs_error": 2.7817470145528205 }, "009353": { "activation_energy_pred": 88.97678241765243, "activation_energy_ref": 59.645621405303245, "activation_energy_abs_error": 29.331161012349185, "enthalpy_of_reaction_pred": 68.97896343845059, "enthalpy_of_reaction_ref": 55.83242449548561, "enthalpy_of_reaction_abs_error": 13.14653894296498 }, "000671": { "activation_energy_pred": 113.24215398309752, "activation_energy_ref": 90.9439826492744, "activation_energy_abs_error": 22.29817133382312, "enthalpy_of_reaction_pred": 27.620861461706227, "enthalpy_of_reaction_ref": 25.98800258693518, "enthalpy_of_reaction_abs_error": 1.6328588747710455 }, "005303": { "activation_energy_pred": 89.20198308181716, "activation_energy_ref": 86.08546060370281, "activation_energy_abs_error": 3.116522478114348, "enthalpy_of_reaction_pred": 72.37949346756795, "enthalpy_of_reaction_ref": 46.288526200689375, "enthalpy_of_reaction_abs_error": 26.09096726687858 }, "006586": { "activation_energy_pred": 90.98106832886697, "activation_energy_ref": 60.771296553401044, "activation_energy_abs_error": 30.209771775465924, "enthalpy_of_reaction_pred": 55.93984498240752, "enthalpy_of_reaction_ref": 44.63385600451147, "enthalpy_of_reaction_abs_error": 11.30598897789605 }, "011531": { "activation_energy_pred": 84.15748820418958, "activation_energy_ref": 67.24601907722536, "activation_energy_abs_error": 16.91146912696422, "enthalpy_of_reaction_pred": -10.021429556043586, "enthalpy_of_reaction_ref": -6.377856713661458, "enthalpy_of_reaction_abs_error": 3.6435728423821274 }, "007454": { "activation_energy_pred": 97.51188759008073, "activation_energy_ref": 110.74136165500386, "activation_energy_abs_error": 13.229474064923124, "enthalpy_of_reaction_pred": 95.9354829408403, "enthalpy_of_reaction_ref": 98.26320676485193, "enthalpy_of_reaction_abs_error": 2.3277238240116276 }, "002126": { "activation_energy_pred": 99.64003386661352, "activation_energy_ref": 85.06442648441589, "activation_energy_abs_error": 14.575607382197632, "enthalpy_of_reaction_pred": 30.582250195700908, "enthalpy_of_reaction_ref": 7.448024383731536, "enthalpy_of_reaction_abs_error": 23.134225811969372 }, "011703": { "activation_energy_pred": 81.55642053292831, "activation_energy_ref": 60.552635676867794, "activation_energy_abs_error": 21.00378485606052, "enthalpy_of_reaction_pred": 48.81224396111793, "enthalpy_of_reaction_ref": 29.156380699540023, "enthalpy_of_reaction_abs_error": 19.655863261577906 }, "007666": { "activation_energy_pred": 68.41596177799511, "activation_energy_ref": 55.370061726658605, "activation_energy_abs_error": 13.045900051336503, "enthalpy_of_reaction_pred": 16.349568219506182, "enthalpy_of_reaction_ref": 9.667078525526449, "enthalpy_of_reaction_abs_error": 6.682489693979733 }, "002314": { "activation_energy_pred": 99.92153469682671, "activation_energy_ref": 105.0204905194114, "activation_energy_abs_error": 5.098955822584685, "enthalpy_of_reaction_pred": 88.10975986055564, "enthalpy_of_reaction_ref": 82.4487959704129, "enthalpy_of_reaction_abs_error": 5.660963890142739 }, "000443": { "activation_energy_pred": 130.48126482608495, "activation_energy_ref": 131.67572980429395, "activation_energy_abs_error": 1.1944649782089982, "enthalpy_of_reaction_pred": 158.81150837999303, "enthalpy_of_reaction_ref": 118.09181603754405, "enthalpy_of_reaction_abs_error": 40.71969234244898 }, "001591": { "activation_energy_pred": 126.19119217345724, "activation_energy_ref": 104.39146632325719, "activation_energy_abs_error": 21.799725850200048, "enthalpy_of_reaction_pred": 19.862698580691358, "enthalpy_of_reaction_ref": 18.684689412737498, "enthalpy_of_reaction_abs_error": 1.17800916795386 }, "005131": { "activation_energy_pred": 103.9188464860199, "activation_energy_ref": 93.73142663150793, "activation_energy_abs_error": 10.187419854511973, "enthalpy_of_reaction_pred": 63.270126601477386, "enthalpy_of_reaction_ref": 57.16265548818046, "enthalpy_of_reaction_abs_error": 6.107471113296924 }, "007202": { "activation_energy_pred": 88.3237004915427, "activation_energy_ref": 51.767839706590166, "activation_energy_abs_error": 36.55586078495253, "enthalpy_of_reaction_pred": 31.25785218825331, "enthalpy_of_reaction_ref": -6.740050525258994, "enthalpy_of_reaction_abs_error": 37.9979027135123 }, "011367": { "activation_energy_pred": 108.20891913864762, "activation_energy_ref": 83.77769488608465, "activation_energy_abs_error": 24.43122425256297, "enthalpy_of_reaction_pred": 87.35533763555577, "enthalpy_of_reaction_ref": 51.73315443546744, "enthalpy_of_reaction_abs_error": 35.62218320008833 }, "002770": { "activation_energy_pred": 111.03518747413182, "activation_energy_ref": 122.96385595438187, "activation_energy_abs_error": 11.928668480250053, "enthalpy_of_reaction_pred": 48.69964362902101, "enthalpy_of_reaction_ref": 50.791704014030984, "enthalpy_of_reaction_abs_error": 2.0920603850099724 }, "009398": { "activation_energy_pred": 107.55583721256698, "activation_energy_ref": 85.77171365931281, "activation_energy_abs_error": 21.784123553254176, "enthalpy_of_reaction_pred": 107.51079707971076, "enthalpy_of_reaction_ref": 67.96464434394147, "enthalpy_of_reaction_abs_error": 39.54615273576928 }, "000027": { "activation_energy_pred": 114.15421667302144, "activation_energy_ref": 105.20147447352065, "activation_energy_abs_error": 8.95274219950079, "enthalpy_of_reaction_pred": 36.2347868666111, "enthalpy_of_reaction_ref": 38.621740915375995, "enthalpy_of_reaction_abs_error": 2.386954048764892 }, "005555": { "activation_energy_pred": 66.99719759367872, "activation_energy_ref": 52.2585510306817, "activation_energy_abs_error": 14.738646562997019, "enthalpy_of_reaction_pred": 27.812282026279718, "enthalpy_of_reaction_ref": 27.89037944067968, "enthalpy_of_reaction_abs_error": 0.07809741439996287 }, "004487": { "activation_energy_pred": 97.19660666023265, "activation_energy_ref": 89.41647674134583, "activation_energy_abs_error": 7.780129918886814, "enthalpy_of_reaction_pred": 57.78649042866891, "enthalpy_of_reaction_ref": 48.54242638152209, "enthalpy_of_reaction_abs_error": 9.244064047146821 }, "000215": { "activation_energy_pred": 61.99774284887826, "activation_energy_ref": 62.73604125768179, "activation_energy_abs_error": 0.73829840880353, "enthalpy_of_reaction_pred": 18.894335724733537, "enthalpy_of_reaction_ref": 16.258285189484013, "enthalpy_of_reaction_abs_error": 2.636050535249524 }, "005767": { "activation_energy_pred": 109.50382295768941, "activation_energy_ref": 87.66925479969359, "activation_energy_abs_error": 21.834568157995818, "enthalpy_of_reaction_pred": 27.56456129567232, "enthalpy_of_reaction_ref": 24.284611301962286, "enthalpy_of_reaction_abs_error": 3.2799499937100336 }, "008844": { "activation_energy_pred": 108.02875860733911, "activation_energy_ref": 98.28115955923568, "activation_energy_abs_error": 9.747599048103439, "enthalpy_of_reaction_pred": 27.542041229258757, "enthalpy_of_reaction_ref": 26.058901554031763, "enthalpy_of_reaction_abs_error": 1.4831396752269939 }, "010087": { "activation_energy_pred": 107.75851781031815, "activation_energy_ref": 77.12905761584989, "activation_energy_abs_error": 30.629460194468265, "enthalpy_of_reaction_pred": 81.27491970270057, "enthalpy_of_reaction_ref": 68.11674014737946, "enthalpy_of_reaction_abs_error": 13.158179555321112 }, "007030": { "activation_energy_pred": 96.79124546473031, "activation_energy_ref": 88.50759412316256, "activation_energy_abs_error": 8.283651341567747, "enthalpy_of_reaction_pred": 72.98753526085056, "enthalpy_of_reaction_ref": 49.22757470924989, "enthalpy_of_reaction_abs_error": 23.75996055160067 }, "011155": { "activation_energy_pred": 82.23202252545161, "activation_energy_ref": 85.85839135153219, "activation_energy_abs_error": 3.6263688260805793, "enthalpy_of_reaction_pred": -11.169952943339013, "enthalpy_of_reaction_ref": -10.771285885042744, "enthalpy_of_reaction_abs_error": 0.3986670582962688 }, "009996": { "activation_energy_pred": 109.1998020610481, "activation_energy_ref": 87.74699261572096, "activation_energy_abs_error": 21.452809445327148, "enthalpy_of_reaction_pred": 18.579054794856347, "enthalpy_of_reaction_ref": 23.304064531606855, "enthalpy_of_reaction_abs_error": 4.725009736750508 }, "003490": { "activation_energy_pred": 63.76556806266308, "activation_energy_ref": 40.66522217984311, "activation_energy_abs_error": 23.100345882819965, "enthalpy_of_reaction_pred": -48.30554246669635, "enthalpy_of_reaction_ref": -43.27283990010619, "enthalpy_of_reaction_abs_error": 5.03270256659016 }, "008078": { "activation_energy_pred": 97.60196785576409, "activation_energy_ref": 114.9546595949214, "activation_energy_abs_error": 17.352691739157308, "enthalpy_of_reaction_pred": 33.75757956065354, "enthalpy_of_reaction_ref": 34.732155774050625, "enthalpy_of_reaction_abs_error": 0.9745762133970857 }, "002542": { "activation_energy_pred": 130.07590363058262, "activation_energy_ref": 109.18173855839996, "activation_energy_abs_error": 20.89416507218266, "enthalpy_of_reaction_pred": 91.66793035462615, "enthalpy_of_reaction_ref": 55.107357907050755, "enthalpy_of_reaction_abs_error": 36.560572447575396 }, "010241": { "activation_energy_pred": 98.09740931697888, "activation_energy_ref": 115.40281228668755, "activation_energy_abs_error": 17.305402969708666, "enthalpy_of_reaction_pred": 21.439103229960892, "enthalpy_of_reaction_ref": 22.029729570786003, "enthalpy_of_reaction_abs_error": 0.5906263408251107 }, "011393": { "activation_energy_pred": 123.99548569772742, "activation_energy_ref": 113.91549359000055, "activation_energy_abs_error": 10.079992107726866, "enthalpy_of_reaction_pred": 92.94031410725438, "enthalpy_of_reaction_ref": 64.23552278184798, "enthalpy_of_reaction_abs_error": 28.704791325406404 }, "006324": { "activation_energy_pred": 103.09686406175024, "activation_energy_ref": 94.77676940019592, "activation_energy_abs_error": 8.320094661554322, "enthalpy_of_reaction_pred": 86.18429418181768, "enthalpy_of_reaction_ref": 72.11450289803906, "enthalpy_of_reaction_abs_error": 14.069791283778613 }, "003656": { "activation_energy_pred": 81.89422152918996, "activation_energy_ref": 85.4042408617097, "activation_energy_abs_error": 3.5100193325197324, "enthalpy_of_reaction_pred": 26.979039568803273, "enthalpy_of_reaction_ref": 31.41791898815427, "enthalpy_of_reaction_abs_error": 4.438879419350997 }, "002784": { "activation_energy_pred": 104.4705881132686, "activation_energy_ref": 89.8012151477451, "activation_energy_abs_error": 14.669372965523507, "enthalpy_of_reaction_pred": 55.81598461710382, "enthalpy_of_reaction_ref": 30.68577660320443, "enthalpy_of_reaction_abs_error": 25.13020801389939 }, "001101": { "activation_energy_pred": 104.33546771475812, "activation_energy_ref": 102.11335827107541, "activation_energy_abs_error": 2.2221094436827116, "enthalpy_of_reaction_pred": 82.47974325605901, "enthalpy_of_reaction_ref": 77.93773870915174, "enthalpy_of_reaction_abs_error": 4.542004546907265 }, "004473": { "activation_energy_pred": 108.45663986925501, "activation_energy_ref": 106.33382977344445, "activation_energy_abs_error": 2.1228100958105642, "enthalpy_of_reaction_pred": 90.21538607066032, "enthalpy_of_reaction_ref": 87.32848892980837, "enthalpy_of_reaction_abs_error": 2.886897140851943 }, "001333": { "activation_energy_pred": 91.22878905947437, "activation_energy_ref": 83.99453403998632, "activation_energy_abs_error": 7.234255019488046, "enthalpy_of_reaction_pred": 71.63633127577486, "enthalpy_of_reaction_ref": 60.428722452314105, "enthalpy_of_reaction_abs_error": 11.20760882346076 }, "005793": { "activation_energy_pred": 101.8920405083918, "activation_energy_ref": 69.44302021514159, "activation_energy_abs_error": 32.449020293250214, "enthalpy_of_reaction_pred": 84.8781303295691, "enthalpy_of_reaction_ref": 63.19955757711432, "enthalpy_of_reaction_abs_error": 21.678572752454784 }, "004641": { "activation_energy_pred": 77.64918900938937, "activation_energy_ref": 42.57287212094525, "activation_energy_abs_error": 35.076316888444126, "enthalpy_of_reaction_pred": 11.89059506871854, "enthalpy_of_reaction_ref": 11.282765889307484, "enthalpy_of_reaction_abs_error": 0.6078291794110555 }, "010073": { "activation_energy_pred": 68.86636310635367, "activation_energy_ref": 55.72635054885177, "activation_energy_abs_error": 13.140012557501905, "enthalpy_of_reaction_pred": 11.237513142608805, "enthalpy_of_reaction_ref": 10.476936261780793, "enthalpy_of_reaction_abs_error": 0.7605768808280118 }, "006116": { "activation_energy_pred": 92.9290540740185, "activation_energy_ref": 98.62681102944771, "activation_energy_abs_error": 5.697756955429213, "enthalpy_of_reaction_pred": 97.75960832068813, "enthalpy_of_reaction_ref": 86.48095100806677, "enthalpy_of_reaction_abs_error": 11.278657312621363 }, "009962": { "activation_energy_pred": 82.58108355494915, "activation_energy_ref": 79.37648434651783, "activation_energy_abs_error": 3.2045992084313184, "enthalpy_of_reaction_pred": -0.1801605313376058, "enthalpy_of_reaction_ref": -1.3631451184337493, "enthalpy_of_reaction_abs_error": 1.1829845870961435 }, "003464": { "activation_energy_pred": 118.83839048797381, "activation_energy_ref": 113.54452876505093, "activation_energy_abs_error": 5.293861722922884, "enthalpy_of_reaction_pred": 44.8374522383092, "enthalpy_of_reaction_ref": 40.92055608922965, "enthalpy_of_reaction_abs_error": 3.916896149079548 }, "000685": { "activation_energy_pred": 112.99443325249013, "activation_energy_ref": 107.94524015841307, "activation_energy_abs_error": 5.049193094077054, "enthalpy_of_reaction_pred": 63.14626623617369, "enthalpy_of_reaction_ref": 61.81606935529271, "enthalpy_of_reaction_abs_error": 1.330196880880976 }, "001757": { "activation_energy_pred": 90.45184676806093, "activation_energy_ref": 74.9805550519377, "activation_energy_abs_error": 15.471291716123233, "enthalpy_of_reaction_pred": 4.447713117551757, "enthalpy_of_reaction_ref": 4.179437090613646, "enthalpy_of_reaction_abs_error": 0.2682760269381106 }, "004225": { "activation_energy_pred": 101.9596007076616, "activation_energy_ref": 98.91722591748112, "activation_energy_abs_error": 3.0423747901804745, "enthalpy_of_reaction_pred": 76.20790475863032, "enthalpy_of_reaction_ref": 74.94443190569291, "enthalpy_of_reaction_abs_error": 1.2634728529374115 }, "006572": { "activation_energy_pred": 106.47487402448314, "activation_energy_ref": 78.90316802376765, "activation_energy_abs_error": 27.571706000715494, "enthalpy_of_reaction_pred": 82.15320229300414, "enthalpy_of_reaction_ref": 64.17120500834426, "enthalpy_of_reaction_abs_error": 17.981997284659883 }, "010417": { "activation_energy_pred": 89.87758507436956, "activation_energy_ref": 59.20512457986479, "activation_energy_abs_error": 30.672460494504776, "enthalpy_of_reaction_pred": 74.0684984489053, "enthalpy_of_reaction_ref": 47.27389381232206, "enthalpy_of_reaction_abs_error": 26.794604636583244 }, "003000": { "activation_energy_pred": 137.4624854157155, "activation_energy_ref": 119.3621034368989, "activation_energy_abs_error": 18.100381978816586, "enthalpy_of_reaction_pred": 21.799424292665208, "enthalpy_of_reaction_ref": 22.534357046417426, "enthalpy_of_reaction_abs_error": 0.7349327537522186 }, "006740": { "activation_energy_pred": 116.27110291630379, "activation_energy_ref": 127.62170512104058, "activation_energy_abs_error": 11.350602204736788, "enthalpy_of_reaction_pred": 90.82342786394292, "enthalpy_of_reaction_ref": 93.7014585371362, "enthalpy_of_reaction_abs_error": 2.8780306731932797 }, "007692": { "activation_energy_pred": 80.23899664747296, "activation_energy_ref": 72.84271895643906, "activation_energy_abs_error": 7.396277691033902, "enthalpy_of_reaction_pred": 65.2856725458987, "enthalpy_of_reaction_ref": 54.499616446963046, "enthalpy_of_reaction_abs_error": 10.78605609893566 }, "010625": { "activation_energy_pred": 124.26572649471927, "activation_energy_ref": 139.2122490220936, "activation_energy_abs_error": 14.946522527374327, "enthalpy_of_reaction_pred": 64.11462909216061, "enthalpy_of_reaction_ref": 59.17305276004481, "enthalpy_of_reaction_abs_error": 4.941576332115801 }, "009708": { "activation_energy_pred": 120.09951420739526, "activation_energy_ref": 107.78701597201871, "activation_energy_abs_error": 12.312498235376552, "enthalpy_of_reaction_pred": 114.1767367394641, "enthalpy_of_reaction_ref": 100.79685404754127, "enthalpy_of_reaction_abs_error": 13.37988269192283 }, "003232": { "activation_energy_pred": 83.48188621166628, "activation_energy_ref": 100.95532980244025, "activation_energy_abs_error": 17.473443590773968, "enthalpy_of_reaction_pred": 17.17155064374674, "enthalpy_of_reaction_ref": 20.53898573931656, "enthalpy_of_reaction_abs_error": 3.3674350955698173 }, "001565": { "activation_energy_pred": 110.75368664390408, "activation_energy_ref": 97.29360501441988, "activation_energy_abs_error": 13.460081629484193, "enthalpy_of_reaction_pred": 106.73385478826822, "enthalpy_of_reaction_ref": 86.03933407823206, "enthalpy_of_reaction_abs_error": 20.69452071003616 }, "004017": { "activation_energy_pred": 81.65776083181845, "activation_energy_ref": 85.07004583155503, "activation_energy_abs_error": 3.4122849997365847, "enthalpy_of_reaction_pred": 38.86963463755092, "enthalpy_of_reaction_ref": 42.49215783929685, "enthalpy_of_reaction_abs_error": 3.622523201745935 }, "001139": { "activation_energy_pred": 101.85826040877146, "activation_energy_ref": 87.36158227227861, "activation_energy_abs_error": 14.496678136492847, "enthalpy_of_reaction_pred": 33.18331786696217, "enthalpy_of_reaction_ref": 11.792137524636928, "enthalpy_of_reaction_abs_error": 21.391180342325242 }, "001905": { "activation_energy_pred": 97.43306735763326, "activation_energy_ref": 88.19576221206808, "activation_energy_abs_error": 9.237305145565188, "enthalpy_of_reaction_pred": 72.64973426458891, "enthalpy_of_reaction_ref": 48.6765439765004, "enthalpy_of_reaction_abs_error": 23.973190288088517 }, "005599": { "activation_energy_pred": 91.54406998932245, "activation_energy_ref": 57.754390060697915, "activation_energy_abs_error": 33.78967992862454, "enthalpy_of_reaction_pred": 22.20478548819665, "enthalpy_of_reaction_ref": 25.537682916794438, "enthalpy_of_reaction_abs_error": 3.3328974285977893 }, "010279": { "activation_energy_pred": 94.80947961992933, "activation_energy_ref": 79.01866245601559, "activation_energy_abs_error": 15.790817163913744, "enthalpy_of_reaction_pred": 41.23424161141156, "enthalpy_of_reaction_ref": 42.80342430167366, "enthalpy_of_reaction_abs_error": 1.569182690262096 }, "008286": { "activation_energy_pred": 160.6806738926971, "activation_energy_ref": 145.6377551011974, "activation_energy_abs_error": 15.042918791499687, "enthalpy_of_reaction_pred": 101.70061994384741, "enthalpy_of_reaction_ref": 77.66984262535698, "enthalpy_of_reaction_abs_error": 24.030777318490436 }, "009354": { "activation_energy_pred": 111.37298847039347, "activation_energy_ref": 82.8305190684041, "activation_energy_abs_error": 28.542469401989365, "enthalpy_of_reaction_pred": -35.0074432468391, "enthalpy_of_reaction_ref": -32.91825448986492, "enthalpy_of_reaction_abs_error": 2.089188756974181 }, "008888": { "activation_energy_pred": 111.81212976554525, "activation_energy_ref": 96.33962636676733, "activation_energy_abs_error": 15.472503398777917, "enthalpy_of_reaction_pred": 47.15701907937182, "enthalpy_of_reaction_ref": 45.39576900660177, "enthalpy_of_reaction_abs_error": 1.7612500727700535 }, "011199": { "activation_energy_pred": 130.07590363058262, "activation_energy_ref": 103.0893747996306, "activation_energy_abs_error": 26.98652883095201, "enthalpy_of_reaction_pred": 55.24172292347066, "enthalpy_of_reaction_ref": 52.59460104146274, "enthalpy_of_reaction_abs_error": 2.647121882007923 }, "010877": { "activation_energy_pred": 130.2110240290931, "activation_energy_ref": 114.42215369417681, "activation_energy_abs_error": 15.788870334916282, "enthalpy_of_reaction_pred": 79.87867558476864, "enthalpy_of_reaction_ref": 47.83260036617867, "enthalpy_of_reaction_abs_error": 32.046075218589976 }, "009166": { "activation_energy_pred": 99.15585243862006, "activation_energy_ref": 103.3922446834913, "activation_energy_abs_error": 4.23639224487124, "enthalpy_of_reaction_pred": -9.25574729780783, "enthalpy_of_reaction_ref": -8.380212702904828, "enthalpy_of_reaction_abs_error": 0.8755345949030016 }, "006912": { "activation_energy_pred": 94.3365582251572, "activation_energy_ref": 77.40583961011725, "activation_energy_abs_error": 16.93071861503995, "enthalpy_of_reaction_pred": -4.5265333500283305, "enthalpy_of_reaction_ref": -1.8176864211272914, "enthalpy_of_reaction_abs_error": 2.708846928901039 }, "004679": { "activation_energy_pred": 121.20299746186356, "activation_energy_ref": 97.40974728748552, "activation_energy_abs_error": 23.793250174378045, "enthalpy_of_reaction_pred": 46.99937861444778, "enthalpy_of_reaction_ref": 47.53525720909238, "enthalpy_of_reaction_abs_error": 0.5358785946446005 }, "007498": { "activation_energy_pred": 74.3162191795127, "activation_energy_ref": 91.3896994748502, "activation_energy_abs_error": 17.073480295337504, "enthalpy_of_reaction_pred": 41.391882076335605, "enthalpy_of_reaction_ref": 27.60683565560612, "enthalpy_of_reaction_abs_error": 13.785046420729486 }, "003804": { "activation_energy_pred": 85.20467129265307, "activation_energy_ref": 65.26032352665788, "activation_energy_abs_error": 19.94434776599519, "enthalpy_of_reaction_pred": 59.16021448018728, "enthalpy_of_reaction_ref": 36.842565502243815, "enthalpy_of_reaction_abs_error": 22.317648977943463 }, "009502": { "activation_energy_pred": 101.88078047521412, "activation_energy_ref": 100.07920462085167, "activation_energy_abs_error": 1.8015758543624543, "enthalpy_of_reaction_pred": 84.2025283370458, "enthalpy_of_reaction_ref": 75.19069610722363, "enthalpy_of_reaction_abs_error": 9.011832229822176 }, "003038": { "activation_energy_pred": 110.50596591329668, "activation_energy_ref": 104.95833413954824, "activation_energy_abs_error": 5.547631773748435, "enthalpy_of_reaction_pred": 82.9188845512108, "enthalpy_of_reaction_ref": 67.71833540094667, "enthalpy_of_reaction_abs_error": 15.200549150264123 }, "004813": { "activation_energy_pred": 86.6572155765898, "activation_energy_ref": 58.3772995537729, "activation_energy_abs_error": 28.279916022816906, "enthalpy_of_reaction_pred": 49.3189454554813, "enthalpy_of_reaction_ref": 16.467629747028695, "enthalpy_of_reaction_abs_error": 32.8513157084526 }, "006778": { "activation_energy_pred": 75.10442150416202, "activation_energy_ref": 58.18018220621161, "activation_energy_abs_error": 16.924239297950407, "enthalpy_of_reaction_pred": -6.913660390331643, "enthalpy_of_reaction_ref": -2.2898111034883186, "enthalpy_of_reaction_abs_error": 4.623849286843324 }, "009730": { "activation_energy_pred": 97.48936752369627, "activation_energy_ref": 67.18991628100048, "activation_energy_abs_error": 30.299451242695795, "enthalpy_of_reaction_pred": 73.66313725340297, "enthalpy_of_reaction_ref": 48.54691821968299, "enthalpy_of_reaction_abs_error": 25.11621903371997 }, "011509": { "activation_energy_pred": 93.03039437290863, "activation_energy_ref": 78.22146102064289, "activation_energy_abs_error": 14.80893335226574, "enthalpy_of_reaction_pred": -7.859503179905005, "enthalpy_of_reaction_ref": -8.30725362233352, "enthalpy_of_reaction_abs_error": 0.44775044242851436 }, "002922": { "activation_energy_pred": 89.59608424417092, "activation_energy_ref": 65.03602359915385, "activation_energy_abs_error": 24.560060645017074, "enthalpy_of_reaction_pred": 16.845009680691874, "enthalpy_of_reaction_ref": 14.762359322194243, "enthalpy_of_reaction_abs_error": 2.082650358497631 }, "008424": { "activation_energy_pred": 114.78477853274671, "activation_energy_ref": 110.3623777612811, "activation_energy_abs_error": 4.422400771465618, "enthalpy_of_reaction_pred": 23.871270403120434, "enthalpy_of_reaction_ref": 23.23290056735277, "enthalpy_of_reaction_abs_error": 0.6383698357676622 }, "000649": { "activation_energy_pred": 64.89157138357405, "activation_energy_ref": 94.198623795819, "activation_energy_abs_error": 29.307052412244957, "enthalpy_of_reaction_pred": 49.98328741485602, "enthalpy_of_reaction_ref": 65.75759025357547, "enthalpy_of_reaction_abs_error": 15.77430283871945 }, "005935": { "activation_energy_pred": 84.78805006391485, "activation_energy_ref": 60.1557627436996, "activation_energy_abs_error": 24.632287320215255, "enthalpy_of_reaction_pred": 40.60367975171539, "enthalpy_of_reaction_ref": 39.862497970985714, "enthalpy_of_reaction_abs_error": 0.7411817807296757 }, "005109": { "activation_energy_pred": 110.21320504986215, "activation_energy_ref": 85.90060228080256, "activation_energy_abs_error": 24.312602769059595, "enthalpy_of_reaction_pred": 51.07551063608844, "enthalpy_of_reaction_ref": 55.47155428954284, "enthalpy_of_reaction_abs_error": 4.396043653454399 }, "008616": { "activation_energy_pred": 95.4400414796255, "activation_energy_ref": 87.2766021185962, "activation_energy_abs_error": 8.163439361029305, "enthalpy_of_reaction_pred": 101.18265841624816, "enthalpy_of_reaction_ref": 78.14749899166054, "enthalpy_of_reaction_abs_error": 23.03515942458762 }, "000823": { "activation_energy_pred": 87.69313863184652, "activation_energy_ref": 68.75505637802416, "activation_energy_abs_error": 18.93808225382236, "enthalpy_of_reaction_pred": 19.119536388927372, "enthalpy_of_reaction_ref": 20.19363892491674, "enthalpy_of_reaction_abs_error": 1.0741025359893683 }, "008272": { "activation_energy_pred": 102.84914333117194, "activation_energy_ref": 106.23593246331438, "activation_energy_abs_error": 3.3867891321424395, "enthalpy_of_reaction_pred": 31.55061305165873, "enthalpy_of_reaction_ref": 34.131416503631044, "enthalpy_of_reaction_abs_error": 2.580803451972315 }, "002748": { "activation_energy_pred": 101.97086074089748, "activation_energy_ref": 76.19235135414056, "activation_energy_abs_error": 25.778509386756923, "enthalpy_of_reaction_pred": 46.41385688757873, "enthalpy_of_reaction_ref": 29.26049505957053, "enthalpy_of_reaction_abs_error": 17.1533618280082 }, "007008": { "activation_energy_pred": 147.2812343739497, "activation_energy_ref": 135.94049073554925, "activation_energy_abs_error": 11.340743638400454, "enthalpy_of_reaction_pred": 32.406375575548736, "enthalpy_of_reaction_ref": 34.10185478441417, "enthalpy_of_reaction_abs_error": 1.6954792088654358 }, "007834": { "activation_energy_pred": 122.2839606499183, "activation_energy_ref": 95.79109770251671, "activation_energy_abs_error": 26.49286294740159, "enthalpy_of_reaction_pred": 54.11571960253059, "enthalpy_of_reaction_ref": 56.24431605159771, "enthalpy_of_reaction_abs_error": 2.1285964490671176 }, "008040": { "activation_energy_pred": 133.04855239775497, "activation_energy_ref": 116.82650886685587, "activation_energy_abs_error": 16.2220435308991, "enthalpy_of_reaction_pred": 67.65027951975935, "enthalpy_of_reaction_ref": 75.10299758258043, "enthalpy_of_reaction_abs_error": 7.452718062821077 }, "010883": { "activation_energy_pred": 126.45017293727142, "activation_energy_ref": 102.8865566541499, "activation_energy_abs_error": 23.56361628312152, "enthalpy_of_reaction_pred": 55.03904232569039, "enthalpy_of_reaction_ref": 51.92398589538061, "enthalpy_of_reaction_abs_error": 3.115056430309778 }, "011951": { "activation_energy_pred": 122.9595626424707, "activation_energy_ref": 102.21689525968395, "activation_energy_abs_error": 20.74266738278675, "enthalpy_of_reaction_pred": 22.2948657538509, "enthalpy_of_reaction_ref": 22.57348564916174, "enthalpy_of_reaction_abs_error": 0.27861989531083964 }, "009192": { "activation_energy_pred": 74.90174090638175, "activation_energy_ref": 68.1751543119608, "activation_energy_abs_error": 6.726586594420951, "enthalpy_of_reaction_pred": 48.77846386146848, "enthalpy_of_reaction_ref": 37.82961691002129, "enthalpy_of_reaction_abs_error": 10.948846951447194 }, "006747": { "activation_energy_pred": 89.69742454303196, "activation_energy_ref": 73.38510894676438, "activation_energy_abs_error": 16.31231559626758, "enthalpy_of_reaction_pred": 75.87010376236867, "enthalpy_of_reaction_ref": 59.05671031156089, "enthalpy_of_reaction_abs_error": 16.81339345080778 }, "010622": { "activation_energy_pred": 122.14884025143692, "activation_energy_ref": 87.21219454851234, "activation_energy_abs_error": 34.93664570292458, "enthalpy_of_reaction_pred": 55.151642657787306, "enthalpy_of_reaction_ref": 51.847217330359854, "enthalpy_of_reaction_abs_error": 3.3044253274274524 }, "007695": { "activation_energy_pred": 135.0528383089695, "activation_energy_ref": 119.42754671128932, "activation_energy_abs_error": 15.625291597680189, "enthalpy_of_reaction_pred": 24.794593126280233, "enthalpy_of_reaction_ref": 25.879780800954904, "enthalpy_of_reaction_abs_error": 1.0851876746746711 }, "003235": { "activation_energy_pred": 156.77344236915815, "activation_energy_ref": 125.4908006831538, "activation_energy_abs_error": 31.282641686004354, "enthalpy_of_reaction_pred": -6.373178796318825, "enthalpy_of_reaction_ref": -6.0889437694859225, "enthalpy_of_reaction_abs_error": 0.2842350268329028 }, "001562": { "activation_energy_pred": 86.00413365048007, "activation_energy_ref": 75.54963163874345, "activation_energy_abs_error": 10.454502011736622, "enthalpy_of_reaction_pred": 9.458427895588102, "enthalpy_of_reaction_ref": 11.48062746314099, "enthalpy_of_reaction_abs_error": 2.0221995675528888 }, "004010": { "activation_energy_pred": 91.97195125126746, "activation_energy_ref": 70.90356854285346, "activation_energy_abs_error": 21.068382708413992, "enthalpy_of_reaction_pred": -8.636445471318439, "enthalpy_of_reaction_ref": -7.19468746043276, "enthalpy_of_reaction_abs_error": 1.4417580108856782 }, "000682": { "activation_energy_pred": 104.18908728304086, "activation_energy_ref": 89.88278918009019, "activation_energy_abs_error": 14.306298102950677, "enthalpy_of_reaction_pred": 92.97409420687472, "enthalpy_of_reaction_ref": 76.343320652697, "enthalpy_of_reaction_abs_error": 16.630773554177722 }, "001750": { "activation_energy_pred": 139.02763003174914, "activation_energy_ref": 112.10846290682093, "activation_energy_abs_error": 26.919167124928208, "enthalpy_of_reaction_pred": 84.2700885362865, "enthalpy_of_reaction_ref": 53.79808441220666, "enthalpy_of_reaction_abs_error": 30.47200412407983 }, "004222": { "activation_energy_pred": 114.0528763741313, "activation_energy_ref": 107.1779413681652, "activation_energy_abs_error": 6.874935005966108, "enthalpy_of_reaction_pred": 65.961274538422, "enthalpy_of_reaction_ref": 65.11928563192487, "enthalpy_of_reaction_abs_error": 0.8419889064971358 }, "006575": { "activation_energy_pred": 89.06686268333578, "activation_energy_ref": 86.97242067725165, "activation_energy_abs_error": 2.0944420060841367, "enthalpy_of_reaction_pred": 64.45243008842226, "enthalpy_of_reaction_ref": 46.892263899499085, "enthalpy_of_reaction_abs_error": 17.560166188923176 }, "010410": { "activation_energy_pred": 110.10060471776524, "activation_energy_ref": 94.04085210655467, "activation_energy_abs_error": 16.05975261121057, "enthalpy_of_reaction_pred": 14.210161909781164, "enthalpy_of_reaction_ref": 14.929342097166227, "enthalpy_of_reaction_abs_error": 0.7191801873850636 }, "003007": { "activation_energy_pred": 66.11891500334605, "activation_energy_ref": 55.78313638916006, "activation_energy_abs_error": 10.335778614185983, "enthalpy_of_reaction_pred": 20.966181835188763, "enthalpy_of_reaction_ref": 23.262756463052938, "enthalpy_of_reaction_abs_error": 2.2965746278641745 }, "001334": { "activation_energy_pred": 44.45461110922042, "activation_energy_ref": 27.104881809587823, "activation_energy_abs_error": 17.3497292996326, "enthalpy_of_reaction_pred": -15.201044832152547, "enthalpy_of_reaction_ref": -16.222120564780198, "enthalpy_of_reaction_abs_error": 1.0210757326276507 }, "005794": { "activation_energy_pred": 130.5150449257344, "activation_energy_ref": 119.07652752523427, "activation_energy_abs_error": 11.438517400500132, "enthalpy_of_reaction_pred": 64.99291168243508, "enthalpy_of_reaction_ref": 35.149558557372075, "enthalpy_of_reaction_abs_error": 29.843353125063004 }, "004646": { "activation_energy_pred": 71.77145167428534, "activation_energy_ref": 56.854077213589335, "activation_energy_abs_error": 14.91737446069601, "enthalpy_of_reaction_pred": -1.126003320881864, "enthalpy_of_reaction_ref": -6.591413553862367, "enthalpy_of_reaction_abs_error": 5.465410232980503 }, "010074": { "activation_energy_pred": 98.36765011397074, "activation_energy_ref": 61.33854740145034, "activation_energy_abs_error": 37.0291027125204, "enthalpy_of_reaction_pred": 39.4326362979773, "enthalpy_of_reaction_ref": 38.142003727698466, "enthalpy_of_reaction_abs_error": 1.2906325702788308 }, "009965": { "activation_energy_pred": 70.07118665971211, "activation_energy_ref": 57.504653849377064, "activation_energy_abs_error": 12.566532810335048, "enthalpy_of_reaction_pred": 14.91954400195391, "enthalpy_of_reaction_ref": 12.168111632025102, "enthalpy_of_reaction_abs_error": 2.751432369928807 }, "006111": { "activation_energy_pred": 110.90006707562134, "activation_energy_ref": 80.69688396042329, "activation_energy_abs_error": 30.203183115198044, "enthalpy_of_reaction_pred": 2.668627870531054, "enthalpy_of_reaction_ref": 3.4986360856855754, "enthalpy_of_reaction_abs_error": 0.8300082151545212 }, "010848": { "activation_energy_pred": 59.72321614064276, "activation_energy_ref": 40.72902759182034, "activation_energy_abs_error": 18.99418854882242, "enthalpy_of_reaction_pred": 19.52489758442971, "enthalpy_of_reaction_ref": 9.113535558746662, "enthalpy_of_reaction_abs_error": 10.411362025683047 }, "003463": { "activation_energy_pred": 128.70217957906425, "activation_energy_ref": 104.69800920819398, "activation_energy_abs_error": 24.00417037087027, "enthalpy_of_reaction_pred": 80.77947824148578, "enthalpy_of_reaction_ref": 61.79028191714315, "enthalpy_of_reaction_abs_error": 18.98919632434263 }, "009159": { "activation_energy_pred": 90.62074726619176, "activation_energy_ref": 77.81695418400341, "activation_energy_abs_error": 12.80379308218835, "enthalpy_of_reaction_pred": 60.19613753541489, "enthalpy_of_reaction_ref": 48.70429508003872, "enthalpy_of_reaction_abs_error": 11.491842455376172 }, "010246": { "activation_energy_pred": 79.60843478777679, "activation_energy_ref": 62.92466582969064, "activation_energy_abs_error": 16.683768958086148, "enthalpy_of_reaction_pred": 28.150083022541367, "enthalpy_of_reaction_ref": 31.05205581500195, "enthalpy_of_reaction_abs_error": 2.901972792460583 }, "006323": { "activation_energy_pred": 173.2018308211118, "activation_energy_ref": 161.24738063351833, "activation_energy_abs_error": 11.954450187593466, "enthalpy_of_reaction_pred": 150.86192493440467, "enthalpy_of_reaction_ref": 144.60921107424656, "enthalpy_of_reaction_abs_error": 6.25271386015811 }, "011394": { "activation_energy_pred": 122.84696231040289, "activation_energy_ref": 87.38659417146118, "activation_energy_abs_error": 35.4603681389417, "enthalpy_of_reaction_pred": -31.325412387464894, "enthalpy_of_reaction_ref": -32.89553042736952, "enthalpy_of_reaction_abs_error": 1.570118039904628 }, "003651": { "activation_energy_pred": 116.1472425510292, "activation_energy_ref": 81.86818161839619, "activation_energy_abs_error": 34.279060932633, "enthalpy_of_reaction_pred": 24.963493624381954, "enthalpy_of_reaction_ref": 28.784859399165725, "enthalpy_of_reaction_abs_error": 3.8213657747837715 }, "002783": { "activation_energy_pred": 111.80086973233847, "activation_energy_ref": 74.22759905701969, "activation_energy_abs_error": 37.57327067531878, "enthalpy_of_reaction_pred": 42.675525862170616, "enthalpy_of_reaction_ref": 44.9994207341515, "enthalpy_of_reaction_abs_error": 2.323894871980883 }, "001106": { "activation_energy_pred": 100.49579639048898, "activation_energy_ref": 89.09903031491558, "activation_energy_abs_error": 11.396766075573396, "enthalpy_of_reaction_pred": 78.60629183214041, "enthalpy_of_reaction_ref": 84.02726273663575, "enthalpy_of_reaction_abs_error": 5.420970904495334 }, "004474": { "activation_energy_pred": 93.9086769632122, "activation_energy_ref": 54.78067272173939, "activation_energy_abs_error": 39.12800424147281, "enthalpy_of_reaction_pred": 90.44058673482505, "enthalpy_of_reaction_ref": 54.3683030034008, "enthalpy_of_reaction_abs_error": 36.07228373142425 }, "000212": { "activation_energy_pred": 103.10812409498612, "activation_energy_ref": 73.69772091484629, "activation_energy_abs_error": 29.410403180139838, "enthalpy_of_reaction_pred": 87.61431839936995, "enthalpy_of_reaction_ref": 63.020752210344654, "enthalpy_of_reaction_abs_error": 24.593566189025296 }, "005760": { "activation_energy_pred": 98.31134994793683, "activation_energy_ref": 91.49240582922357, "activation_energy_abs_error": 6.818944118713262, "enthalpy_of_reaction_pred": 42.61922569613671, "enthalpy_of_reaction_ref": 43.515355360199464, "enthalpy_of_reaction_abs_error": 0.8961296640627552 }, "007037": { "activation_energy_pred": 151.650127259054, "activation_energy_ref": 132.86972240830073, "activation_energy_abs_error": 18.780404850753257, "enthalpy_of_reaction_pred": 81.04971903850674, "enthalpy_of_reaction_ref": 67.46862974928808, "enthalpy_of_reaction_abs_error": 13.581089289218653 }, "010080": { "activation_energy_pred": 110.1231247842079, "activation_energy_ref": 87.19895899362746, "activation_energy_abs_error": 22.924165790580446, "enthalpy_of_reaction_pred": 6.350658729905263, "enthalpy_of_reaction_ref": 5.987078277714318, "enthalpy_of_reaction_abs_error": 0.3635804521909449 }, "008843": { "activation_energy_pred": 82.2432825586875, "activation_energy_ref": 67.69934144287254, "activation_energy_abs_error": 14.54394111581496, "enthalpy_of_reaction_pred": -7.8820232463185675, "enthalpy_of_reaction_ref": -6.559780614159536, "enthalpy_of_reaction_abs_error": 1.322242632159032 }, "009991": { "activation_energy_pred": 82.15320229297504, "activation_energy_ref": 72.71789126234944, "activation_energy_abs_error": 9.435311030625599, "enthalpy_of_reaction_pred": 24.749552993424004, "enthalpy_of_reaction_ref": 27.74694100851775, "enthalpy_of_reaction_abs_error": 2.9973880150937475 }, "011152": { "activation_energy_pred": 108.74940073268954, "activation_energy_ref": 84.9512625594798, "activation_energy_abs_error": 23.798138173209736, "enthalpy_of_reaction_pred": 74.69906030863058, "enthalpy_of_reaction_ref": 51.335851470095804, "enthalpy_of_reaction_abs_error": 23.363208838534774 }, "003497": { "activation_energy_pred": 99.96657482965384, "activation_energy_ref": 80.35988722601905, "activation_energy_abs_error": 19.606687603634782, "enthalpy_of_reaction_pred": 49.63422638535849, "enthalpy_of_reaction_ref": 56.79704877815675, "enthalpy_of_reaction_abs_error": 7.162822392798262 }, "002545": { "activation_energy_pred": 133.48769369290676, "activation_energy_ref": 117.4595595402061, "activation_energy_abs_error": 16.02813415270066, "enthalpy_of_reaction_pred": 47.9677414704056, "enthalpy_of_reaction_ref": 47.693993945082184, "enthalpy_of_reaction_abs_error": 0.2737475253234152 }, "007205": { "activation_energy_pred": 60.87173952796729, "activation_energy_ref": 43.40534686660976, "activation_energy_abs_error": 17.46639266135753, "enthalpy_of_reaction_pred": 25.60531551731401, "enthalpy_of_reaction_ref": 19.892728251114022, "enthalpy_of_reaction_abs_error": 5.712587266199989 }, "011360": { "activation_energy_pred": 133.45391359328642, "activation_energy_ref": 113.63289163392619, "activation_energy_abs_error": 19.821021959360223, "enthalpy_of_reaction_pred": 40.55863961885916, "enthalpy_of_reaction_ref": 1.8712826308619697, "enthalpy_of_reaction_abs_error": 38.68735698799719 }, "002777": { "activation_energy_pred": 100.90115758599131, "activation_energy_ref": 95.96144010033458, "activation_energy_abs_error": 4.939717485656729, "enthalpy_of_reaction_pred": 24.26537156541599, "enthalpy_of_reaction_ref": 24.80874158302322, "enthalpy_of_reaction_abs_error": 0.5433700176072307 }, "000020": { "activation_energy_pred": 146.04263072097092, "activation_energy_ref": 107.17234028156963, "activation_energy_abs_error": 38.87029043940129, "enthalpy_of_reaction_pred": 81.13979930419009, "enthalpy_of_reaction_ref": 81.75574278071872, "enthalpy_of_reaction_abs_error": 0.6159434765286278 }, "005552": { "activation_energy_pred": 69.96984636085108, "activation_energy_ref": 92.75817716860911, "activation_energy_abs_error": 22.78833080775803, "enthalpy_of_reaction_pred": 43.44120812040637, "enthalpy_of_reaction_ref": 45.30246801493922, "enthalpy_of_reaction_abs_error": 1.86125989453285 }, "004480": { "activation_energy_pred": 101.62179971139994, "activation_energy_ref": 98.96203975591925, "activation_energy_abs_error": 2.6597599554806948, "enthalpy_of_reaction_pred": 90.09152570535662, "enthalpy_of_reaction_ref": 87.59039574972121, "enthalpy_of_reaction_abs_error": 2.501129955635406 }, "011704": { "activation_energy_pred": 89.055602650129, "activation_energy_ref": 72.96315138603677, "activation_energy_abs_error": 16.092451264092233, "enthalpy_of_reaction_pred": -2.758708136185305, "enthalpy_of_reaction_ref": -6.419907941744896, "enthalpy_of_reaction_abs_error": 3.6611998055595905 }, "007661": { "activation_energy_pred": 113.52365481332527, "activation_energy_ref": 107.30764794818242, "activation_energy_abs_error": 6.216006865142845, "enthalpy_of_reaction_pred": -0.022520066413562745, "enthalpy_of_reaction_ref": 2.2484138657164294, "enthalpy_of_reaction_abs_error": 2.270933932129992 }, "002313": { "activation_energy_pred": 89.23576318146661, "activation_energy_ref": 76.42713765482767, "activation_energy_abs_error": 12.808625526638934, "enthalpy_of_reaction_pred": 1.2723837526282296, "enthalpy_of_reaction_ref": 3.9077732517616823, "enthalpy_of_reaction_abs_error": 2.6353894991334528 }, "008629": { "activation_energy_pred": 124.01800576411188, "activation_energy_ref": 104.65980599354953, "activation_energy_abs_error": 19.35819977056235, "enthalpy_of_reaction_pred": 51.706072495813714, "enthalpy_of_reaction_ref": 54.11425021730247, "enthalpy_of_reaction_abs_error": 2.408177721488755 }, "000444": { "activation_energy_pred": 98.72797117667506, "activation_energy_ref": 84.12216274798266, "activation_energy_abs_error": 14.605808428692399, "enthalpy_of_reaction_pred": 79.15803345938912, "enthalpy_of_reaction_ref": 67.12166452532983, "enthalpy_of_reaction_abs_error": 12.036368934059283 }, "001596": { "activation_energy_pred": 75.82506362954155, "activation_energy_ref": 59.75034388486529, "activation_energy_abs_error": 16.07471974467626, "enthalpy_of_reaction_pred": 33.1044976345147, "enthalpy_of_reaction_ref": 21.090115869563306, "enthalpy_of_reaction_abs_error": 12.014381764951395 }, "005136": { "activation_energy_pred": 95.66524214381934, "activation_energy_ref": 78.53417483350495, "activation_energy_abs_error": 17.131067310314393, "enthalpy_of_reaction_pred": 22.092185156070627, "enthalpy_of_reaction_ref": 22.40487781300908, "enthalpy_of_reaction_abs_error": 0.3126926569384523 }, "000676": { "activation_energy_pred": 73.0888755597407, "activation_energy_ref": 72.10270182983368, "activation_energy_abs_error": 0.9861737299070228, "enthalpy_of_reaction_pred": 11.654134371317923, "enthalpy_of_reaction_ref": 12.86174294623197, "enthalpy_of_reaction_abs_error": 1.2076085749140475 }, "005304": { "activation_energy_pred": 80.68939797580242, "activation_energy_ref": 67.6181501284882, "activation_energy_abs_error": 13.071247847314226, "enthalpy_of_reaction_pred": 88.0084195616655, "enthalpy_of_reaction_ref": 62.74024425324751, "enthalpy_of_reaction_abs_error": 25.268175308417995 }, "011536": { "activation_energy_pred": 90.44058673482505, "activation_energy_ref": 82.12346708410769, "activation_energy_abs_error": 8.317119650717359, "enthalpy_of_reaction_pred": 86.88241624078364, "enthalpy_of_reaction_ref": 67.80195982044097, "enthalpy_of_reaction_abs_error": 19.08045642034267 }, "006581": { "activation_energy_pred": 83.66204674300388, "activation_energy_ref": 66.13592586733284, "activation_energy_abs_error": 17.52612087567104, "enthalpy_of_reaction_pred": -4.639133682096144, "enthalpy_of_reaction_ref": -1.601869417441776, "enthalpy_of_reaction_abs_error": 3.037264264654368 }, "007453": { "activation_energy_pred": 81.63524076537578, "activation_energy_ref": 79.35813603288261, "activation_energy_abs_error": 2.2771047324931715, "enthalpy_of_reaction_pred": 62.56074450930464, "enthalpy_of_reaction_ref": 68.76950898743235, "enthalpy_of_reaction_abs_error": 6.208764478127705 }, "002121": { "activation_energy_pred": 116.04590225213906, "activation_energy_ref": 91.457559350878, "activation_energy_abs_error": 24.588342901261058, "enthalpy_of_reaction_pred": 86.79233597510029, "enthalpy_of_reaction_ref": 64.41784991987515, "enthalpy_of_reaction_abs_error": 22.374486055225134 }, "002181": { "activation_energy_pred": 101.19391844945494, "activation_energy_ref": 90.48024500726024, "activation_energy_abs_error": 10.713673442194704, "enthalpy_of_reaction_pred": 82.32210279113497, "enthalpy_of_reaction_ref": 79.65127795151784, "enthalpy_of_reaction_abs_error": 2.6708248396171257 }, "009569": { "activation_energy_pred": 89.28080331429373, "activation_energy_ref": 77.85173872718588, "activation_energy_abs_error": 11.42906458710786, "enthalpy_of_reaction_pred": 80.824518374342, "enthalpy_of_reaction_ref": 61.78227703011362, "enthalpy_of_reaction_abs_error": 19.042241344228387 }, "003053": { "activation_energy_pred": 100.19177549384767, "activation_energy_ref": 76.79534206571407, "activation_energy_abs_error": 23.396433428133605, "enthalpy_of_reaction_pred": -7.375321751926094, "enthalpy_of_reaction_ref": -5.643809711968061, "enthalpy_of_reaction_abs_error": 1.7315120399580337 }, "006521": { "activation_energy_pred": 88.43630082363961, "activation_energy_ref": 58.958691578300204, "activation_energy_abs_error": 29.47760924533941, "enthalpy_of_reaction_pred": 59.745736207056325, "enthalpy_of_reaction_ref": 45.94078719484969, "enthalpy_of_reaction_abs_error": 13.804949012206635 }, "011596": { "activation_energy_pred": 124.44588702608598, "activation_energy_ref": 122.28442103747511, "activation_energy_abs_error": 2.161465988610871, "enthalpy_of_reaction_pred": 26.12327704494237, "enthalpy_of_reaction_ref": 25.16719299100805, "enthalpy_of_reaction_abs_error": 0.956084053934319 }, "010444": { "activation_energy_pred": 121.72095898949192, "activation_energy_ref": 91.29636867641238, "activation_energy_abs_error": 30.424590313079534, "enthalpy_of_reaction_pred": 91.04862852813676, "enthalpy_of_reaction_ref": 75.4853209561843, "enthalpy_of_reaction_abs_error": 15.563307571952464 }, "004276": { "activation_energy_pred": 131.97884924290702, "activation_energy_ref": 120.1823348456237, "activation_energy_abs_error": 11.796514397283318, "enthalpy_of_reaction_pred": 46.650317584950244, "enthalpy_of_reaction_ref": 47.943979152158136, "enthalpy_of_reaction_abs_error": 1.2936615672078915 }, "001704": { "activation_energy_pred": 97.7821283871017, "activation_energy_ref": 99.08215617178939, "activation_energy_abs_error": 1.3000277846876998, "enthalpy_of_reaction_pred": 102.29740170392324, "enthalpy_of_reaction_ref": 87.80224394441757, "enthalpy_of_reaction_abs_error": 14.495157759505673 }, "004044": { "activation_energy_pred": 55.0277822924545, "activation_energy_ref": 46.70132099391776, "activation_energy_abs_error": 8.326461298536742, "enthalpy_of_reaction_pred": 21.788164259429323, "enthalpy_of_reaction_ref": 22.804230224282946, "enthalpy_of_reaction_abs_error": 1.0160659648536239 }, "005196": { "activation_energy_pred": 74.28243907989236, "activation_energy_ref": 68.5729971237015, "activation_energy_abs_error": 5.709441956190858, "enthalpy_of_reaction_pred": 11.575314138870453, "enthalpy_of_reaction_ref": 13.120293218074949, "enthalpy_of_reaction_abs_error": 1.544979079204495 }, "004878": { "activation_energy_pred": 130.07590363058262, "activation_energy_ref": 129.15438528361847, "activation_energy_abs_error": 0.9215183469641488, "enthalpy_of_reaction_pred": 65.9049743723881, "enthalpy_of_reaction_ref": 47.46393768512644, "enthalpy_of_reaction_abs_error": 18.441036687261658 }, "001536": { "activation_energy_pred": 102.35370186998625, "activation_energy_ref": 97.06540191540262, "activation_energy_abs_error": 5.2882999545836356, "enthalpy_of_reaction_pred": 107.4544969136623, "enthalpy_of_reaction_ref": 88.14138305881352, "enthalpy_of_reaction_abs_error": 19.31311385484878 }, "003261": { "activation_energy_pred": 122.41908104845788, "activation_energy_ref": 121.13610992915346, "activation_energy_abs_error": 1.2829711193044204, "enthalpy_of_reaction_pred": 70.3864675895893, "enthalpy_of_reaction_ref": 73.59540763235418, "enthalpy_of_reaction_abs_error": 3.2089400427648798 }, "008689": { "activation_energy_pred": 144.78150700154947, "activation_energy_ref": 118.96676696062787, "activation_energy_abs_error": 25.814740040921606, "enthalpy_of_reaction_pred": 94.17891776023316, "enthalpy_of_reaction_ref": 99.5520072618674, "enthalpy_of_reaction_abs_error": 5.37308950163424 }, "006713": { "activation_energy_pred": 74.90174090638175, "activation_energy_ref": 65.23412990159704, "activation_energy_abs_error": 9.667611004784703, "enthalpy_of_reaction_pred": 91.04862852810766, "enthalpy_of_reaction_ref": 60.75509262783453, "enthalpy_of_reaction_abs_error": 30.293535900273127 }, "010676": { "activation_energy_pred": 100.19177549381857, "activation_energy_ref": 75.19190594545216, "activation_energy_abs_error": 24.999869548366405, "enthalpy_of_reaction_pred": 49.97202738162014, "enthalpy_of_reaction_ref": 45.54569758076104, "enthalpy_of_reaction_abs_error": 4.426329800859094 }, "004420": { "activation_energy_pred": 100.4169761580415, "activation_energy_ref": 79.41873976614443, "activation_energy_abs_error": 20.99823639189708, "enthalpy_of_reaction_pred": 21.82194435907877, "enthalpy_of_reaction_ref": 26.25623953389004, "enthalpy_of_reaction_abs_error": 4.434295174811268 }, "001152": { "activation_energy_pred": 99.58373370053596, "activation_energy_ref": 88.38454353585257, "activation_energy_abs_error": 11.199190164683387, "enthalpy_of_reaction_pred": 41.527002474846086, "enthalpy_of_reaction_ref": 2.6503661741444375, "enthalpy_of_reaction_abs_error": 38.87663630070165 }, "000080": { "activation_energy_pred": 129.49038190371357, "activation_energy_ref": 109.75952165049966, "activation_energy_abs_error": 19.730860253213905, "enthalpy_of_reaction_pred": 49.01492455883999, "enthalpy_of_reaction_ref": 46.79385962442029, "enthalpy_of_reaction_abs_error": 2.221064934419701 }, "003605": { "activation_energy_pred": 159.03670904415776, "activation_energy_ref": 129.31350743593066, "activation_energy_abs_error": 29.7232016082271, "enthalpy_of_reaction_pred": 86.36445471315528, "enthalpy_of_reaction_ref": 69.88860218890477, "enthalpy_of_reaction_abs_error": 16.475852524250513 }, "010212": { "activation_energy_pred": 111.20408797229175, "activation_energy_ref": 85.91793603706174, "activation_energy_abs_error": 25.28615193523001, "enthalpy_of_reaction_pred": 91.11618872737745, "enthalpy_of_reaction_ref": 54.708994199638255, "enthalpy_of_reaction_abs_error": 36.40719452773919 }, "006377": { "activation_energy_pred": 122.26144058353384, "activation_energy_ref": 111.13729884612258, "activation_energy_abs_error": 11.124141737411264, "enthalpy_of_reaction_pred": 56.16504564660136, "enthalpy_of_reaction_ref": 45.92706808116054, "enthalpy_of_reaction_abs_error": 10.237977565440815 }, "003437": { "activation_energy_pred": 63.472807199228555, "activation_energy_ref": 46.580136494216276, "activation_energy_abs_error": 16.89267070501228, "enthalpy_of_reaction_pred": 13.275579153443687, "enthalpy_of_reaction_ref": 14.492635742586572, "enthalpy_of_reaction_abs_error": 1.217056589142885 }, "006979": { "activation_energy_pred": 116.60890391259454, "activation_energy_ref": 100.6517242892005, "activation_energy_abs_error": 15.95717962339404, "enthalpy_of_reaction_pred": 66.83955712872557, "enthalpy_of_reaction_ref": 36.309063994995086, "enthalpy_of_reaction_abs_error": 30.530493133730488 }, "010020": { "activation_energy_pred": 88.84166201914195, "activation_energy_ref": 80.93515425632359, "activation_energy_abs_error": 7.906507762818364, "enthalpy_of_reaction_pred": 2.9276086343452334, "enthalpy_of_reaction_ref": 2.2491739679535385, "enthalpy_of_reaction_abs_error": 0.6784346663916949 }, "007097": { "activation_energy_pred": 72.87493492878275, "activation_energy_ref": 43.961720779538155, "activation_energy_abs_error": 28.913214149244595, "enthalpy_of_reaction_pred": -3.625730693282094, "enthalpy_of_reaction_ref": -3.836387964867754, "enthalpy_of_reaction_abs_error": 0.21065727158566006 }, "006145": { "activation_energy_pred": 121.90111952082952, "activation_energy_ref": 112.79074251235579, "activation_energy_abs_error": 9.110377008473733, "enthalpy_of_reaction_pred": 19.93025877996115, "enthalpy_of_reaction_ref": 19.99217776869773, "enthalpy_of_reaction_abs_error": 0.061918988736579195 }, "009931": { "activation_energy_pred": 127.30593546116143, "activation_energy_ref": 123.14412373190862, "activation_energy_abs_error": 4.161811729252804, "enthalpy_of_reaction_pred": 3.783371158206137, "enthalpy_of_reaction_ref": 4.0295960540825035, "enthalpy_of_reaction_abs_error": 0.24622489587636665 }, "004612": { "activation_energy_pred": 79.4170142232033, "activation_energy_ref": 28.312924475758336, "activation_energy_abs_error": 51.10408974744496, "enthalpy_of_reaction_pred": 13.951181145966984, "enthalpy_of_reaction_ref": 14.878318362432765, "enthalpy_of_reaction_abs_error": 0.9271372164657805 }, "001360": { "activation_energy_pred": 112.62285215657903, "activation_energy_ref": 107.4269596459053, "activation_energy_abs_error": 5.19589251067373, "enthalpy_of_reaction_pred": 88.48134095643763, "enthalpy_of_reaction_ref": 77.33179148682393, "enthalpy_of_reaction_abs_error": 11.149549469613703 }, "005506": { "activation_energy_pred": 89.37088357997709, "activation_energy_ref": 109.40346086525824, "activation_energy_abs_error": 20.03257728528115, "enthalpy_of_reaction_pred": 89.06686268333578, "enthalpy_of_reaction_ref": 73.24143827342778, "enthalpy_of_reaction_abs_error": 15.82542440990801 }, "000848": { "activation_energy_pred": 142.50698029334308, "activation_energy_ref": 121.46907861760701, "activation_energy_abs_error": 21.037901675736066, "enthalpy_of_reaction_pred": 86.16177411543322, "enthalpy_of_reaction_ref": 90.42551808827557, "enthalpy_of_reaction_abs_error": 4.263743972842349 }, "000074": { "activation_energy_pred": 107.21803621624713, "activation_energy_ref": 98.5402067558316, "activation_energy_abs_error": 8.677829460415523, "enthalpy_of_reaction_pred": 20.954921801981982, "enthalpy_of_reaction_ref": 22.590596827940317, "enthalpy_of_reaction_abs_error": 1.635675025958335 }, "008219": { "activation_energy_pred": 56.097485447331565, "activation_energy_ref": 124.22948748461204, "activation_energy_abs_error": 68.13200203728047, "enthalpy_of_reaction_pred": 63.10122610334656, "enthalpy_of_reaction_ref": 57.302093547565164, "enthalpy_of_reaction_abs_error": 5.799132555781398 }, "002723": { "activation_energy_pred": 77.64918900938937, "activation_energy_ref": 51.14973461421323, "activation_energy_abs_error": 26.499454395176144, "enthalpy_of_reaction_pred": 18.736695259809494, "enthalpy_of_reaction_ref": 18.19078569719568, "enthalpy_of_reaction_abs_error": 0.5459095626138151 }, "007251": { "activation_energy_pred": 84.54032933330745, "activation_energy_ref": 60.229554780351464, "activation_energy_abs_error": 24.31077455295599, "enthalpy_of_reaction_pred": 16.304528086679056, "enthalpy_of_reaction_ref": 12.444572968874127, "enthalpy_of_reaction_abs_error": 3.8599551178049296 }, "011334": { "activation_energy_pred": 122.76814207792631, "activation_energy_ref": 112.69855064357398, "activation_energy_abs_error": 10.069591434352333, "enthalpy_of_reaction_pred": 44.56721144131734, "enthalpy_of_reaction_ref": 47.63104677776573, "enthalpy_of_reaction_abs_error": 3.063835336448392 }, "006383": { "activation_energy_pred": 97.75960832071723, "activation_energy_ref": 74.37813298942638, "activation_energy_abs_error": 23.381475331290858, "enthalpy_of_reaction_pred": 57.763970362284454, "enthalpy_of_reaction_ref": 36.44907402922399, "enthalpy_of_reaction_abs_error": 21.31489633306046 }, "002511": { "activation_energy_pred": 124.0067457309342, "activation_energy_ref": 90.23041761881905, "activation_energy_abs_error": 33.77632811211515, "enthalpy_of_reaction_pred": 91.21752902626758, "enthalpy_of_reaction_ref": 77.63413589427364, "enthalpy_of_reaction_abs_error": 13.583393131993944 }, "008817": { "activation_energy_pred": 106.13707302819239, "activation_energy_ref": 99.21163628369686, "activation_energy_abs_error": 6.925436744495528, "enthalpy_of_reaction_pred": 32.69913643898326, "enthalpy_of_reaction_ref": 33.58790352239157, "enthalpy_of_reaction_abs_error": 0.888767083408311 }, "007063": { "activation_energy_pred": 96.34084413637174, "activation_energy_ref": 93.48168972987332, "activation_energy_abs_error": 2.859154406498419, "enthalpy_of_reaction_pred": 104.35798778117169, "enthalpy_of_reaction_ref": 78.73443267759285, "enthalpy_of_reaction_abs_error": 25.623555103578838 }, "011106": { "activation_energy_pred": 81.1960994702531, "activation_energy_ref": 75.81880865761195, "activation_energy_abs_error": 5.377290812641149, "enthalpy_of_reaction_pred": -13.208018954173895, "enthalpy_of_reaction_ref": -9.192985471570864, "enthalpy_of_reaction_abs_error": 4.01503348260303 }, "005734": { "activation_energy_pred": 101.81322027594433, "activation_energy_ref": 78.2588298986957, "activation_energy_abs_error": 23.554390377248637, "enthalpy_of_reaction_pred": 103.37836489200708, "enthalpy_of_reaction_ref": 72.7143130779441, "enthalpy_of_reaction_abs_error": 30.664051814062987 }, "001394": { "activation_energy_pred": 84.96821059525246, "activation_energy_ref": 68.59425946572446, "activation_energy_abs_error": 16.373951129527995, "enthalpy_of_reaction_pred": 28.814424981886987, "enthalpy_of_reaction_ref": 8.651050488348119, "enthalpy_of_reaction_abs_error": 20.163374493538868 }, "000246": { "activation_energy_pred": 128.7922598447476, "activation_energy_ref": 114.14856352683273, "activation_energy_abs_error": 14.643696317914873, "enthalpy_of_reaction_pred": 32.935597136383876, "enthalpy_of_reaction_ref": 35.3073507034278, "enthalpy_of_reaction_abs_error": 2.3717535670439247 }, "002175": { "activation_energy_pred": 114.40193740362884, "activation_energy_ref": 99.19394177215872, "activation_energy_abs_error": 15.207995631470112, "enthalpy_of_reaction_pred": 6.519559228006983, "enthalpy_of_reaction_ref": 4.885140306199901, "enthalpy_of_reaction_abs_error": 1.6344189218070824 }, "002949": { "activation_energy_pred": 100.81107732033706, "activation_energy_ref": 78.39403295953525, "activation_energy_abs_error": 22.41704436080181, "enthalpy_of_reaction_pred": -0.7093820921727456, "enthalpy_of_reaction_ref": -0.9184264721698128, "enthalpy_of_reaction_abs_error": 0.20904437999706715 }, "011562": { "activation_energy_pred": 109.37996259238571, "activation_energy_ref": 91.31719270301983, "activation_energy_abs_error": 18.06276988936588, "enthalpy_of_reaction_pred": -7.521702183643356, "enthalpy_of_reaction_ref": -8.427698853134643, "enthalpy_of_reaction_abs_error": 0.9059966694912873 }, "007407": { "activation_energy_pred": 129.7831427671481, "activation_energy_ref": 97.61130470363423, "activation_energy_abs_error": 32.17183806351386, "enthalpy_of_reaction_pred": 12.228396064980188, "enthalpy_of_reaction_ref": 13.561509985127486, "enthalpy_of_reaction_abs_error": 1.333113920147298 }, "004282": { "activation_energy_pred": 105.74297186589683, "activation_energy_ref": 99.77581252364325, "activation_energy_abs_error": 5.967159342253581, "enthalpy_of_reaction_pred": 124.58100742456736, "enthalpy_of_reaction_ref": 96.57518732789322, "enthalpy_of_reaction_abs_error": 28.005820096674142 }, "005350": { "activation_energy_pred": 101.93708064121893, "activation_energy_ref": 67.90895677069784, "activation_energy_abs_error": 34.028123870521085, "enthalpy_of_reaction_pred": 23.983870735188248, "enthalpy_of_reaction_ref": 19.297489289281657, "enthalpy_of_reaction_abs_error": 4.686381445906591 }, "000622": { "activation_energy_pred": 55.59078395293909, "activation_energy_ref": 51.48145951615879, "activation_energy_abs_error": 4.109324436780298, "enthalpy_of_reaction_pred": 10.832151947077364, "enthalpy_of_reaction_ref": 9.263387074664934, "enthalpy_of_reaction_abs_error": 1.5687648724124301 }, "005162": { "activation_energy_pred": 69.54196509890608, "activation_energy_ref": 56.2384080500633, "activation_energy_abs_error": 13.303557048842777, "enthalpy_of_reaction_pred": 20.020339045644505, "enthalpy_of_reaction_ref": 19.695557941653533, "enthalpy_of_reaction_abs_error": 0.32478110399097204 }, "000410": { "activation_energy_pred": 84.76552999750129, "activation_energy_ref": 70.20846189116128, "activation_energy_abs_error": 14.557068106340012, "enthalpy_of_reaction_pred": 21.24768266544561, "enthalpy_of_reaction_ref": 23.915597466635518, "enthalpy_of_reaction_abs_error": 2.6679148011899088 }, "002347": { "activation_energy_pred": 79.78859531908529, "activation_energy_ref": 66.69619962602155, "activation_energy_abs_error": 13.092395693063736, "enthalpy_of_reaction_pred": 30.784930793452077, "enthalpy_of_reaction_ref": 28.474188568798127, "enthalpy_of_reaction_abs_error": 2.31074222465395 }, "003295": { "activation_energy_pred": 129.19762104027905, "activation_energy_ref": 84.36035297365743, "activation_energy_abs_error": 44.83726806662162, "enthalpy_of_reaction_pred": 83.86472734075505, "enthalpy_of_reaction_ref": 45.04973914823495, "enthalpy_of_reaction_abs_error": 38.814988192520104 }, "011750": { "activation_energy_pred": 105.55155130132334, "activation_energy_ref": 87.06136894971132, "activation_energy_abs_error": 18.49018235161202, "enthalpy_of_reaction_pred": 66.00631467124913, "enthalpy_of_reaction_ref": 68.92210159022943, "enthalpy_of_reaction_abs_error": 2.9157869189803023 }, "007635": { "activation_energy_pred": 87.05131673891447, "activation_energy_ref": 72.80916941462783, "activation_energy_abs_error": 14.242147324286634, "enthalpy_of_reaction_pred": 37.91253181474167, "enthalpy_of_reaction_ref": 51.93548513157293, "enthalpy_of_reaction_abs_error": 14.022953316831263 }, "010682": { "activation_energy_pred": 100.9124176192272, "activation_energy_ref": 91.8876198156504, "activation_energy_abs_error": 9.024797803576803, "enthalpy_of_reaction_pred": 31.95597424719017, "enthalpy_of_reaction_ref": 32.926212564721936, "enthalpy_of_reaction_abs_error": 0.9702383175317664 }, "003408": { "activation_energy_pred": 96.29580400351551, "activation_energy_ref": 100.02553568276926, "activation_energy_abs_error": 3.729731679253746, "enthalpy_of_reaction_pred": 100.12421529460698, "enthalpy_of_reaction_ref": 88.46620974934194, "enthalpy_of_reaction_abs_error": 11.658005545265041 }, "010823": { "activation_energy_pred": 145.38954879486118, "activation_energy_ref": 126.04189510806464, "activation_energy_abs_error": 19.347653686796548, "enthalpy_of_reaction_pred": 29.58010724009364, "enthalpy_of_reaction_ref": 28.449524058843963, "enthalpy_of_reaction_abs_error": 1.1305831812496763 }, "007894": { "activation_energy_pred": 140.20993351869402, "activation_energy_ref": 111.46032897711848, "activation_energy_abs_error": 28.749604541575536, "enthalpy_of_reaction_pred": 78.66259199820342, "enthalpy_of_reaction_ref": 74.70340646675322, "enthalpy_of_reaction_abs_error": 3.9591855314502027 }, "006946": { "activation_energy_pred": 91.07114859455032, "activation_energy_ref": 66.77163504718919, "activation_energy_abs_error": 24.29951354736113, "enthalpy_of_reaction_pred": 32.09109464570065, "enthalpy_of_reaction_ref": 34.30743572846404, "enthalpy_of_reaction_abs_error": 2.2163410827633925 }, "009132": { "activation_energy_pred": 96.87006569717778, "activation_energy_ref": 94.74247305936296, "activation_energy_abs_error": 2.1275926378148142, "enthalpy_of_reaction_pred": -11.913115135132102, "enthalpy_of_reaction_ref": -9.101000178954564, "enthalpy_of_reaction_abs_error": 2.8121149561775383 }, "009300": { "activation_energy_pred": 98.8856116415991, "activation_energy_ref": 52.5243202339625, "activation_energy_abs_error": 46.3612914076366, "enthalpy_of_reaction_pred": 68.30336144589819, "enthalpy_of_reaction_ref": 28.33254839052097, "enthalpy_of_reaction_abs_error": 39.97081305537722 }, "006348": { "activation_energy_pred": 112.78049262153218, "activation_energy_ref": 96.94518503529252, "activation_energy_abs_error": 15.83530758623965, "enthalpy_of_reaction_pred": 101.25021861548885, "enthalpy_of_reaction_ref": 82.70172488712706, "enthalpy_of_reaction_abs_error": 18.54849372836179 }, "001951": { "activation_energy_pred": 117.87002763201599, "activation_energy_ref": 103.22359405114548, "activation_energy_abs_error": 14.646433580870507, "enthalpy_of_reaction_pred": 52.61813518573763, "enthalpy_of_reaction_ref": 47.64209163436317, "enthalpy_of_reaction_abs_error": 4.97604355137446 }, "000883": { "activation_energy_pred": 85.58751242174185, "activation_energy_ref": 85.90482654891093, "activation_energy_abs_error": 0.3173141271690838, "enthalpy_of_reaction_pred": 42.101264168537455, "enthalpy_of_reaction_ref": 43.577645148616284, "enthalpy_of_reaction_abs_error": 1.4763809800788295 }, "009764": { "activation_energy_pred": 80.32907691315631, "activation_energy_ref": 76.72782593936427, "activation_energy_abs_error": 3.601250973792048, "enthalpy_of_reaction_pred": 31.798333782266127, "enthalpy_of_reaction_ref": 32.10843308639596, "enthalpy_of_reaction_abs_error": 0.3100993041298352 }, "010649": { "activation_energy_pred": 135.88608076644596, "activation_energy_ref": 112.4941542490269, "activation_energy_abs_error": 23.39192651741905, "enthalpy_of_reaction_pred": 87.10761690497748, "enthalpy_of_reaction_ref": 77.30833129293751, "enthalpy_of_reaction_abs_error": 9.799285612039967 }, "004847": { "activation_energy_pred": 104.83090917594382, "activation_energy_ref": 88.24186595896026, "activation_energy_abs_error": 16.589043216983555, "enthalpy_of_reaction_pred": 10.280410319828661, "enthalpy_of_reaction_ref": 9.471980754344258, "enthalpy_of_reaction_abs_error": 0.8084295654844027 }, "005995": { "activation_energy_pred": 73.97841818325105, "activation_energy_ref": 50.30123917578021, "activation_energy_abs_error": 23.67717900747084, "enthalpy_of_reaction_pred": 29.36616660913569, "enthalpy_of_reaction_ref": 19.615279465389904, "enthalpy_of_reaction_abs_error": 9.750887143745786 }, "001509": { "activation_energy_pred": 161.39005598486983, "activation_energy_ref": 125.36370592290768, "activation_energy_abs_error": 36.02635006196215, "enthalpy_of_reaction_pred": 88.79662188631482, "enthalpy_of_reaction_ref": 63.0475174964522, "enthalpy_of_reaction_abs_error": 25.749104389862623 }, "004249": { "activation_energy_pred": 72.109252670547, "activation_energy_ref": 57.735195927118184, "activation_energy_abs_error": 14.37405674342881, "enthalpy_of_reaction_pred": 28.285203421051847, "enthalpy_of_reaction_ref": -5.92980310562416, "enthalpy_of_reaction_abs_error": 34.21500652667601 }, "009556": { "activation_energy_pred": 84.52906930010067, "activation_energy_ref": 69.37354192943894, "activation_energy_abs_error": 15.15552737066173, "enthalpy_of_reaction_pred": -29.906648203148507, "enthalpy_of_reaction_ref": -26.963602072675712, "enthalpy_of_reaction_abs_error": 2.943046130472794 }, "008484": { "activation_energy_pred": 136.44908242687234, "activation_energy_ref": 109.97733771108324, "activation_energy_abs_error": 26.4717447157891, "enthalpy_of_reaction_pred": 104.62822857819265, "enthalpy_of_reaction_ref": 59.82516855103313, "enthalpy_of_reaction_abs_error": 44.80306002715952 }, "002982": { "activation_energy_pred": 75.10442150416202, "activation_energy_ref": 69.88226340219262, "activation_energy_abs_error": 5.222158101969399, "enthalpy_of_reaction_pred": -7.273981453006854, "enthalpy_of_reaction_ref": -5.933350855833851, "enthalpy_of_reaction_abs_error": 1.3406305971730035 }, "003850": { "activation_energy_pred": 99.41483320241969, "activation_energy_ref": 64.28309446155617, "activation_energy_abs_error": 35.13173874086351, "enthalpy_of_reaction_pred": 22.97609776299214, "enthalpy_of_reaction_ref": 23.174240293592447, "enthalpy_of_reaction_abs_error": 0.1981425306003075 }, "002378": { "activation_energy_pred": 93.16551477141911, "activation_energy_ref": 67.6896872727084, "activation_energy_abs_error": 25.475827498710714, "enthalpy_of_reaction_pred": -13.03911845604307, "enthalpy_of_reaction_ref": -10.343866858544061, "enthalpy_of_reaction_abs_error": 2.695251597499009 }, "009790": { "activation_energy_pred": 89.02182255047956, "activation_energy_ref": 76.02847456271411, "activation_energy_abs_error": 12.993347987765446, "enthalpy_of_reaction_pred": 6.14797813212499, "enthalpy_of_reaction_ref": 4.701038822415285, "enthalpy_of_reaction_abs_error": 1.4469393097097054 }, "008642": { "activation_energy_pred": 111.45180870284094, "activation_energy_ref": 87.18771948368521, "activation_energy_abs_error": 24.26408921915572, "enthalpy_of_reaction_pred": 22.992987812816864, "enthalpy_of_reaction_ref": 24.326782258867752, "enthalpy_of_reaction_abs_error": 1.333794446050888 }, "005961": { "activation_energy_pred": 121.11291719620931, "activation_energy_ref": 108.04220423655352, "activation_energy_abs_error": 13.070712959655793, "enthalpy_of_reaction_pred": 14.547962906042812, "enthalpy_of_reaction_ref": 16.05974477599375, "enthalpy_of_reaction_abs_error": 1.511781869950937 }, "003098": { "activation_energy_pred": 90.28294626993011, "activation_energy_ref": 83.19718137482414, "activation_energy_abs_error": 7.085764895105967, "enthalpy_of_reaction_pred": 20.211759610188892, "enthalpy_of_reaction_ref": 17.858854909369256, "enthalpy_of_reaction_abs_error": 2.3529047008196358 }, "008470": { "activation_energy_pred": 74.60898004294722, "activation_energy_ref": 66.61757062096149, "activation_energy_abs_error": 7.991409421985736, "enthalpy_of_reaction_pred": 33.08197756810114, "enthalpy_of_reaction_ref": 23.555762525764294, "enthalpy_of_reaction_abs_error": 9.526215042336844 }, "002976": { "activation_energy_pred": 112.28505116034648, "activation_energy_ref": 97.43505304932478, "activation_energy_abs_error": 14.849998111021705, "enthalpy_of_reaction_pred": 20.020339045644505, "enthalpy_of_reaction_ref": 19.532248920819256, "enthalpy_of_reaction_abs_error": 0.4880901248252485 }, "007438": { "activation_energy_pred": 95.3837413135916, "activation_energy_ref": 93.59223650110653, "activation_energy_abs_error": 1.7915048124850728, "enthalpy_of_reaction_pred": 107.53331714612432, "enthalpy_of_reaction_ref": 71.51433083345182, "enthalpy_of_reaction_abs_error": 36.018986312672496 }, "000279": { "activation_energy_pred": 89.22450314825983, "activation_energy_ref": 68.34888921413221, "activation_energy_abs_error": 20.875613934127614, "enthalpy_of_reaction_pred": 85.81271308590658, "enthalpy_of_reaction_ref": 62.67771946260473, "enthalpy_of_reaction_abs_error": 23.134993623301852 }, "008014": { "activation_energy_pred": 87.80573896391434, "activation_energy_ref": 86.14766511364724, "activation_energy_abs_error": 1.658073850267101, "enthalpy_of_reaction_pred": 23.218188476981595, "enthalpy_of_reaction_ref": 21.454806101944996, "enthalpy_of_reaction_abs_error": 1.7633823750365991 }, "007860": { "activation_energy_pred": 105.55155130132334, "activation_energy_ref": 85.35122283917735, "activation_energy_abs_error": 20.20032846214599, "enthalpy_of_reaction_pred": 35.67178520615562, "enthalpy_of_reaction_ref": 33.40917107221321, "enthalpy_of_reaction_abs_error": 2.2626141339424066 }, "011905": { "activation_energy_pred": 88.23362022585934, "activation_energy_ref": 88.52311914623715, "activation_energy_abs_error": 0.28949892037780955, "enthalpy_of_reaction_pred": 99.44861330205458, "enthalpy_of_reaction_ref": 64.606222421251, "enthalpy_of_reaction_abs_error": 34.84239088080358 }, "008828": { "activation_energy_pred": 65.30819261228316, "activation_energy_ref": 52.8752558985143, "activation_energy_abs_error": 12.432936713768868, "enthalpy_of_reaction_pred": 5.044494877627585, "enthalpy_of_reaction_ref": 4.36279999584076, "enthalpy_of_reaction_abs_error": 0.6816948817868251 }, "011139": { "activation_energy_pred": 102.73654299910413, "activation_energy_ref": 82.56500287691597, "activation_energy_abs_error": 20.171540122188162, "enthalpy_of_reaction_pred": -5.224655408965191, "enthalpy_of_reaction_ref": -2.4935728975979146, "enthalpy_of_reaction_abs_error": 2.7310825113672763 }, "008226": { "activation_energy_pred": 80.93711870640982, "activation_energy_ref": 52.877578248182544, "activation_energy_abs_error": 28.059540458227275, "enthalpy_of_reaction_pred": 26.88895930311992, "enthalpy_of_reaction_ref": 25.649802289466606, "enthalpy_of_reaction_abs_error": 1.2391570136533119 }, "005539": { "activation_energy_pred": 75.35214223474031, "activation_energy_ref": 53.446554558962816, "activation_energy_abs_error": 21.905587675777497, "enthalpy_of_reaction_pred": 31.55061305165873, "enthalpy_of_reaction_ref": 25.302957986539695, "enthalpy_of_reaction_abs_error": 6.247655065119034 }, "000877": { "activation_energy_pred": 126.52899316974799, "activation_energy_ref": 92.43957631307421, "activation_energy_abs_error": 34.08941685667378, "enthalpy_of_reaction_pred": 95.48508161248174, "enthalpy_of_reaction_ref": 80.39469950512284, "enthalpy_of_reaction_abs_error": 15.090382107358892 }, "001199": { "activation_energy_pred": 67.26743839067058, "activation_energy_ref": 51.62543904964696, "activation_energy_abs_error": 15.64199934102362, "enthalpy_of_reaction_pred": 41.70716300618369, "enthalpy_of_reaction_ref": 38.850251243042294, "enthalpy_of_reaction_abs_error": 2.8569117631413974 }, "005165": { "activation_energy_pred": 63.31516673430451, "activation_energy_ref": 61.152676027209964, "activation_energy_abs_error": 2.1624907070945483, "enthalpy_of_reaction_pred": 10.978532378794625, "enthalpy_of_reaction_ref": 12.42323821230093, "enthalpy_of_reaction_abs_error": 1.4447058335063048 }, "000417": { "activation_energy_pred": 88.09849982734886, "activation_energy_ref": 82.56969451409532, "activation_energy_abs_error": 5.528805313253542, "enthalpy_of_reaction_pred": 65.12803208094556, "enthalpy_of_reaction_ref": 47.558829476096435, "enthalpy_of_reaction_abs_error": 17.569202604849124 }, "005959": { "activation_energy_pred": 111.58692910138052, "activation_energy_ref": 123.09021834828309, "activation_energy_abs_error": 11.503289246902568, "enthalpy_of_reaction_pred": 79.09047326014843, "enthalpy_of_reaction_ref": 87.09373883646913, "enthalpy_of_reaction_abs_error": 8.0032655763207 }, "002340": { "activation_energy_pred": 81.55642053292831, "activation_energy_ref": 71.22018069543992, "activation_energy_abs_error": 10.336239837488392, "enthalpy_of_reaction_pred": 15.516325762029737, "enthalpy_of_reaction_ref": 16.22919152956456, "enthalpy_of_reaction_abs_error": 0.7128657675348222 }, "003292": { "activation_energy_pred": 107.58961731215823, "activation_energy_ref": 86.2753817984485, "activation_energy_abs_error": 21.31423551370972, "enthalpy_of_reaction_pred": 18.297553964628605, "enthalpy_of_reaction_ref": 22.79290010186378, "enthalpy_of_reaction_abs_error": 4.495346137235174 }, "011757": { "activation_energy_pred": 100.9124176192272, "activation_energy_ref": 87.61633692772011, "activation_energy_abs_error": 13.296080691507086, "enthalpy_of_reaction_pred": 90.19286600424675, "enthalpy_of_reaction_ref": 83.19064002807136, "enthalpy_of_reaction_abs_error": 7.002225976175396 }, "010685": { "activation_energy_pred": 121.92363958724309, "activation_energy_ref": 124.37120020302245, "activation_energy_abs_error": 2.4475606157793663, "enthalpy_of_reaction_pred": 117.01426510812598, "enthalpy_of_reaction_ref": 102.4143967058335, "enthalpy_of_reaction_abs_error": 14.599868402292486 }, "007632": { "activation_energy_pred": 72.08673260413343, "activation_energy_ref": 60.27662689978024, "activation_energy_abs_error": 11.810105704353191, "enthalpy_of_reaction_pred": 5.449856073159026, "enthalpy_of_reaction_ref": -20.341847746662097, "enthalpy_of_reaction_abs_error": 25.791703819821123 }, "002172": { "activation_energy_pred": 98.34513004755718, "activation_energy_ref": 78.1822318280465, "activation_energy_abs_error": 20.16289821951068, "enthalpy_of_reaction_pred": -8.219824242580216, "enthalpy_of_reaction_ref": -12.150529821199598, "enthalpy_of_reaction_abs_error": 3.9307055786193814 }, "008448": { "activation_energy_pred": 120.5048754028976, "activation_energy_ref": 119.75069387277472, "activation_energy_abs_error": 0.754181530122878, "enthalpy_of_reaction_pred": 101.1601383498055, "enthalpy_of_reaction_ref": 108.02515662452788, "enthalpy_of_reaction_abs_error": 6.865018274722388 }, "011565": { "activation_energy_pred": 96.07060333935078, "activation_energy_ref": 75.93233402795158, "activation_energy_abs_error": 20.1382693113992, "enthalpy_of_reaction_pred": 77.53658867729246, "enthalpy_of_reaction_ref": 38.99104102054844, "enthalpy_of_reaction_abs_error": 38.54554765674402 }, "007400": { "activation_energy_pred": 113.9290160088276, "activation_energy_ref": 121.97431584418518, "activation_energy_abs_error": 8.045299835357582, "enthalpy_of_reaction_pred": 89.20198308184627, "enthalpy_of_reaction_ref": 97.06000370261609, "enthalpy_of_reaction_abs_error": 7.858020620769821 }, "004285": { "activation_energy_pred": 91.97195125126746, "activation_energy_ref": 90.86555074498756, "activation_energy_abs_error": 1.106400506279897, "enthalpy_of_reaction_pred": 98.55907067854423, "enthalpy_of_reaction_ref": 74.03702449947014, "enthalpy_of_reaction_abs_error": 24.522046179074096 }, "005357": { "activation_energy_pred": 96.16068360500503, "activation_energy_ref": 79.48673461953877, "activation_energy_abs_error": 16.673948985466268, "enthalpy_of_reaction_pred": 23.218188476981595, "enthalpy_of_reaction_ref": 22.34625299362233, "enthalpy_of_reaction_abs_error": 0.8719354833592661 }, "000625": { "activation_energy_pred": 104.4142879472347, "activation_energy_ref": 83.87710229781806, "activation_energy_abs_error": 20.537185649416642, "enthalpy_of_reaction_pred": 79.12425335976877, "enthalpy_of_reaction_ref": 57.56811708048917, "enthalpy_of_reaction_abs_error": 21.5561362792796 }, "007858": { "activation_energy_pred": 103.05182392892311, "activation_energy_ref": 84.25261769580538, "activation_energy_abs_error": 18.79920623311773, "enthalpy_of_reaction_pred": 74.87922083996818, "enthalpy_of_reaction_ref": 30.9274159973138, "enthalpy_of_reaction_abs_error": 43.95180484265438 }, "002516": { "activation_energy_pred": 79.24811372507247, "activation_energy_ref": 46.981139443581924, "activation_energy_abs_error": 32.26697428149055, "enthalpy_of_reaction_pred": 6.2830985306354705, "enthalpy_of_reaction_ref": -4.275293802871602, "enthalpy_of_reaction_abs_error": 10.558392333507072 }, "007064": { "activation_energy_pred": 109.8754040536005, "activation_energy_ref": 110.5143855252245, "activation_energy_abs_error": 0.6389814716239925, "enthalpy_of_reaction_pred": 48.823503994295606, "enthalpy_of_reaction_ref": 51.2806337759248, "enthalpy_of_reaction_abs_error": 2.4571297816291917 }, "008810": { "activation_energy_pred": 88.9317422848253, "activation_energy_ref": 60.35987299383851, "activation_energy_abs_error": 28.571869290986797, "enthalpy_of_reaction_pred": 79.51835452209343, "enthalpy_of_reaction_ref": 47.07215887372149, "enthalpy_of_reaction_abs_error": 32.44619564837194 }, "011101": { "activation_energy_pred": 93.70599636543193, "activation_energy_ref": 76.11229037254816, "activation_energy_abs_error": 17.59370599288377, "enthalpy_of_reaction_pred": 5.900257401517592, "enthalpy_of_reaction_ref": 7.886798256455222, "enthalpy_of_reaction_abs_error": 1.9865408549376298 }, "005733": { "activation_energy_pred": 149.02653952135006, "activation_energy_ref": 91.59442951602978, "activation_energy_abs_error": 57.43211000532028, "enthalpy_of_reaction_pred": 42.450325198005885, "enthalpy_of_reaction_ref": 6.453740364755504, "enthalpy_of_reaction_abs_error": 35.99658483325038 }, "001393": { "activation_energy_pred": 95.48508161248174, "activation_energy_ref": 90.01523941970663, "activation_energy_abs_error": 5.469842192775104, "enthalpy_of_reaction_pred": 60.3762980667525, "enthalpy_of_reaction_ref": 54.20227065429208, "enthalpy_of_reaction_abs_error": 6.174027412460418 }, "000241": { "activation_energy_pred": 102.39874200281338, "activation_energy_ref": 93.13205978699261, "activation_energy_abs_error": 9.266682215820765, "enthalpy_of_reaction_pred": 69.08030373731162, "enthalpy_of_reaction_ref": 58.401318544812966, "enthalpy_of_reaction_abs_error": 10.678985192498658 }, "005501": { "activation_energy_pred": 105.47273106887587, "activation_energy_ref": 85.73549099001684, "activation_energy_abs_error": 19.73724007885903, "enthalpy_of_reaction_pred": 58.9012337163731, "enthalpy_of_reaction_ref": 25.10877374361735, "enthalpy_of_reaction_abs_error": 33.79245997275575 }, "000073": { "activation_energy_pred": 93.14299470497645, "activation_energy_ref": 65.00620190275367, "activation_energy_abs_error": 28.13679280222277, "enthalpy_of_reaction_pred": 31.651953350548865, "enthalpy_of_reaction_ref": 34.998709740670165, "enthalpy_of_reaction_abs_error": 3.3467563901212998 }, "002724": { "activation_energy_pred": 130.27858422833378, "activation_energy_ref": 97.36048208523425, "activation_energy_abs_error": 32.91810214309953, "enthalpy_of_reaction_pred": 12.521156928443816, "enthalpy_of_reaction_ref": 9.37618572631618, "enthalpy_of_reaction_abs_error": 3.1449712021276355 }, "007256": { "activation_energy_pred": 107.82607800955884, "activation_energy_ref": 81.4090339570248, "activation_energy_abs_error": 26.417044052534038, "enthalpy_of_reaction_pred": 12.386036529933335, "enthalpy_of_reaction_ref": 15.90487619646592, "enthalpy_of_reaction_abs_error": 3.5188396665325854 }, "006384": { "activation_energy_pred": 72.40201353401062, "activation_energy_ref": 72.28163169446634, "activation_energy_abs_error": 0.1203818395442795, "enthalpy_of_reaction_pred": 52.04387349210447, "enthalpy_of_reaction_ref": 39.962947362160776, "enthalpy_of_reaction_abs_error": 12.080926129943691 }, "011333": { "activation_energy_pred": 96.49848460129579, "activation_energy_ref": 72.76289398118388, "activation_energy_abs_error": 23.735590620111907, "enthalpy_of_reaction_pred": 44.45461110922042, "enthalpy_of_reaction_ref": 47.03501533428789, "enthalpy_of_reaction_abs_error": 2.5804042250674684 }, "003430": { "activation_energy_pred": 137.01208408732782, "activation_energy_ref": 110.24034085276071, "activation_energy_abs_error": 26.77174323456711, "enthalpy_of_reaction_pred": 100.34941595877171, "enthalpy_of_reaction_ref": 57.976334882492665, "enthalpy_of_reaction_abs_error": 42.37308107627905 }, "007090": { "activation_energy_pred": 94.42663849084056, "activation_energy_ref": 68.46575644880068, "activation_energy_abs_error": 25.960882042039884, "enthalpy_of_reaction_pred": 22.857867414306384, "enthalpy_of_reaction_ref": 25.7026038839831, "enthalpy_of_reaction_abs_error": 2.844736469676718 }, "010027": { "activation_energy_pred": 163.3155216635787, "activation_energy_ref": 112.70837944958475, "activation_energy_abs_error": 50.60714221399394, "enthalpy_of_reaction_pred": 78.39235120118246, "enthalpy_of_reaction_ref": 49.57621030070004, "enthalpy_of_reaction_abs_error": 28.816140900482424 }, "009936": { "activation_energy_pred": 103.38962492518476, "activation_energy_ref": 81.39849713206058, "activation_energy_abs_error": 21.99112779312418, "enthalpy_of_reaction_pred": 100.59713668935001, "enthalpy_of_reaction_ref": 75.97982287645573, "enthalpy_of_reaction_abs_error": 24.61731381289428 }, "006142": { "activation_energy_pred": 70.80308881832752, "activation_energy_ref": 78.54045017904718, "activation_energy_abs_error": 7.73736136071966, "enthalpy_of_reaction_pred": 5.967817600787384, "enthalpy_of_reaction_ref": 6.687966613273602, "enthalpy_of_reaction_abs_error": 0.7201490124862175 }, "004615": { "activation_energy_pred": 71.33231037910446, "activation_energy_ref": 56.70175255741924, "activation_energy_abs_error": 14.630557821685215, "enthalpy_of_reaction_pred": 40.49107941961847, "enthalpy_of_reaction_ref": 37.95285794639494, "enthalpy_of_reaction_abs_error": 2.5382214732235298 }, "001367": { "activation_energy_pred": 75.73498336385819, "activation_energy_ref": 68.26718309096759, "activation_energy_abs_error": 7.4678002728905994, "enthalpy_of_reaction_pred": 28.84820508150733, "enthalpy_of_reaction_ref": 26.598150671256008, "enthalpy_of_reaction_abs_error": 2.250054410251323 }, "001969": { "activation_energy_pred": 53.64279820775846, "activation_energy_ref": 41.949196313362336, "activation_energy_abs_error": 11.693601894396124, "enthalpy_of_reaction_pred": -4.323852752277162, "enthalpy_of_reaction_ref": -4.432099315774394, "enthalpy_of_reaction_abs_error": 0.10824656349723227 }, "004427": { "activation_energy_pred": 104.13278711700696, "activation_energy_ref": 104.97923133373843, "activation_energy_abs_error": 0.8464442167314701, "enthalpy_of_reaction_pred": 92.53495291172294, "enthalpy_of_reaction_ref": 76.70967158887652, "enthalpy_of_reaction_abs_error": 15.825281322846422 }, "001155": { "activation_energy_pred": 128.7021795790788, "activation_energy_ref": 101.47082818897616, "activation_energy_abs_error": 27.231351390102645, "enthalpy_of_reaction_pred": 23.37582894192019, "enthalpy_of_reaction_ref": 23.137103154760553, "enthalpy_of_reaction_abs_error": 0.23872578715963755 }, "000087": { "activation_energy_pred": 59.27281481225509, "activation_energy_ref": 45.62258273700718, "activation_energy_abs_error": 13.650232075247914, "enthalpy_of_reaction_pred": 10.809631880663801, "enthalpy_of_reaction_ref": 9.48791861589416, "enthalpy_of_reaction_abs_error": 1.3217132647696417 }, "003602": { "activation_energy_pred": 111.87968996481504, "activation_energy_ref": 103.25820973148802, "activation_energy_abs_error": 8.62148023332702, "enthalpy_of_reaction_pred": 87.04005670573679, "enthalpy_of_reaction_ref": 70.0722991801158, "enthalpy_of_reaction_abs_error": 16.967757525620982 }, "009338": { "activation_energy_pred": 126.78797393353307, "activation_energy_ref": 104.71918256938807, "activation_energy_abs_error": 22.068791364145, "enthalpy_of_reaction_pred": 91.27382919230149, "enthalpy_of_reaction_ref": 98.35344469474512, "enthalpy_of_reaction_abs_error": 7.07961550244363 }, "010215": { "activation_energy_pred": 69.4068447003956, "activation_energy_ref": 61.941000149119645, "activation_energy_abs_error": 7.46584455127595, "enthalpy_of_reaction_pred": 32.789216704666615, "enthalpy_of_reaction_ref": 30.149929277366027, "enthalpy_of_reaction_abs_error": 2.6392874273005873 }, "006370": { "activation_energy_pred": 103.1193841281929, "activation_energy_ref": 97.05171863254509, "activation_energy_abs_error": 6.067665495647816, "enthalpy_of_reaction_pred": 109.0196415297105, "enthalpy_of_reaction_ref": 88.4799763027113, "enthalpy_of_reaction_abs_error": 20.539665226999205 }, "004043": { "activation_energy_pred": 104.02018678491004, "activation_energy_ref": 86.68341304193018, "activation_energy_abs_error": 17.336773742979858, "enthalpy_of_reaction_pred": 95.22610084866756, "enthalpy_of_reaction_ref": 71.4682834369305, "enthalpy_of_reaction_abs_error": 23.75781741173705 }, "005191": { "activation_energy_pred": 103.26576455991017, "activation_energy_ref": 71.19408358135843, "activation_energy_abs_error": 32.07168097855174, "enthalpy_of_reaction_pred": 9.323307497077622, "enthalpy_of_reaction_ref": 12.275543571799062, "enthalpy_of_reaction_abs_error": 2.9522360747214407 }, "001531": { "activation_energy_pred": 89.40466367959743, "activation_energy_ref": 64.36955836135894, "activation_energy_abs_error": 25.035105318238493, "enthalpy_of_reaction_pred": 60.45511829919997, "enthalpy_of_reaction_ref": 37.022293056885246, "enthalpy_of_reaction_abs_error": 23.43282524231472 }, "003266": { "activation_energy_pred": 108.53546010173159, "activation_energy_ref": 87.55499524329207, "activation_energy_abs_error": 20.980464858439518, "enthalpy_of_reaction_pred": 93.89741693000542, "enthalpy_of_reaction_ref": 69.1754596605897, "enthalpy_of_reaction_abs_error": 24.721957269415725 }, "006714": { "activation_energy_pred": 81.11727923774743, "activation_energy_ref": 56.836575096443994, "activation_energy_abs_error": 24.28070414130343, "enthalpy_of_reaction_pred": 52.78703568386845, "enthalpy_of_reaction_ref": 27.7612957264937, "enthalpy_of_reaction_abs_error": 25.025739957374753 }, "010671": { "activation_energy_pred": 99.8089343647298, "activation_energy_ref": 82.27132318276563, "activation_energy_abs_error": 17.537611181964166, "enthalpy_of_reaction_pred": -12.47611679561669, "enthalpy_of_reaction_ref": -12.231689446314704, "enthalpy_of_reaction_abs_error": 0.2444273493019864 }, "002186": { "activation_energy_pred": 94.65183915500529, "activation_energy_ref": 85.13288349847426, "activation_energy_abs_error": 9.518955656531034, "enthalpy_of_reaction_pred": 55.084082458517514, "enthalpy_of_reaction_ref": 46.605387913790764, "enthalpy_of_reaction_abs_error": 8.47869454472675 }, "003054": { "activation_energy_pred": 79.18055352580268, "activation_energy_ref": 68.28967472401564, "activation_energy_abs_error": 10.89087880178704, "enthalpy_of_reaction_pred": 65.8374141731183, "enthalpy_of_reaction_ref": 63.06618307880126, "enthalpy_of_reaction_abs_error": 2.771231094317045 }, "011591": { "activation_energy_pred": 68.9114032391808, "activation_energy_ref": 57.90504133750801, "activation_energy_abs_error": 11.00636190167279, "enthalpy_of_reaction_pred": 20.76350123740849, "enthalpy_of_reaction_ref": 13.13519092000206, "enthalpy_of_reaction_abs_error": 7.628310317406431 }, "006526": { "activation_energy_pred": 95.16980068263365, "activation_energy_ref": 98.9804092166305, "activation_energy_abs_error": 3.810608533996856, "enthalpy_of_reaction_pred": 1.6214447820966598, "enthalpy_of_reaction_ref": 1.4521604716719594, "enthalpy_of_reaction_abs_error": 0.16928431042470038 }, "003868": { "activation_energy_pred": 55.084082458517514, "activation_energy_ref": 54.766095112398034, "activation_energy_abs_error": 0.3179873461194802, "enthalpy_of_reaction_pred": -27.114159967313753, "enthalpy_of_reaction_ref": -36.49574504469638, "enthalpy_of_reaction_abs_error": 9.381585077382624 }, "010443": { "activation_energy_pred": 64.3623498227389, "activation_energy_ref": 48.58071355699212, "activation_energy_abs_error": 15.781636265746783, "enthalpy_of_reaction_pred": 12.29595626424998, "enthalpy_of_reaction_ref": 14.478348168137018, "enthalpy_of_reaction_abs_error": 2.182391903887037 }, "004271": { "activation_energy_pred": 77.06366728252033, "activation_energy_ref": 78.0598690538609, "activation_energy_abs_error": 0.9962017713405658, "enthalpy_of_reaction_pred": -6.373178796318825, "enthalpy_of_reaction_ref": -8.132775246951496, "enthalpy_of_reaction_abs_error": 1.759596450632671 }, "001703": { "activation_energy_pred": 97.17408659381908, "activation_energy_ref": 86.5552492565912, "activation_energy_abs_error": 10.618837337227887, "enthalpy_of_reaction_pred": 81.623980732169, "enthalpy_of_reaction_ref": 79.49974427097186, "enthalpy_of_reaction_abs_error": 2.1242364611971425 }, "008221": { "activation_energy_pred": 86.70225570944604, "activation_energy_ref": 87.45436732572853, "activation_energy_abs_error": 0.752111616282491, "enthalpy_of_reaction_pred": 63.52910736526246, "enthalpy_of_reaction_ref": 63.21617559614242, "enthalpy_of_reaction_abs_error": 0.3129317691200413 }, "007269": { "activation_energy_pred": 127.89145718803047, "activation_energy_ref": 117.35239742943668, "activation_energy_abs_error": 10.539059758593794, "enthalpy_of_reaction_pred": 88.30118042512913, "enthalpy_of_reaction_ref": 94.15974895784166, "enthalpy_of_reaction_abs_error": 5.858568532712525 }, "000870": { "activation_energy_pred": 116.65394404542167, "activation_energy_ref": 113.77239583281334, "activation_energy_abs_error": 2.8815482126083225, "enthalpy_of_reaction_pred": 38.892154703935375, "enthalpy_of_reaction_ref": 40.654270069120685, "enthalpy_of_reaction_abs_error": 1.7621153651853092 }, "007867": { "activation_energy_pred": 104.2228673826612, "activation_energy_ref": 86.84285629083752, "activation_energy_abs_error": 17.38001109182369, "enthalpy_of_reaction_pred": 20.2680597762228, "enthalpy_of_reaction_ref": 21.94631668474176, "enthalpy_of_reaction_abs_error": 1.6782569085189607 }, "008013": { "activation_energy_pred": 106.18211316104862, "activation_energy_ref": 90.70307995122857, "activation_energy_abs_error": 15.479033209820045, "enthalpy_of_reaction_pred": 86.52209517807933, "enthalpy_of_reaction_ref": 65.97627917982754, "enthalpy_of_reaction_abs_error": 20.545815998251783 }, "002529": { "activation_energy_pred": 107.58961731215823, "activation_energy_ref": 103.97798509741551, "activation_energy_abs_error": 3.6116322147427127, "enthalpy_of_reaction_pred": 13.52329988402198, "enthalpy_of_reaction_ref": 13.412199758808129, "enthalpy_of_reaction_abs_error": 0.11110012521385215 }, "011902": { "activation_energy_pred": 93.27811510348693, "activation_energy_ref": 75.95577533377218, "activation_energy_abs_error": 17.322339769714745, "enthalpy_of_reaction_pred": 73.48297672203626, "enthalpy_of_reaction_ref": 50.152924744208576, "enthalpy_of_reaction_abs_error": 23.33005197782768 }, "006189": { "activation_energy_pred": 93.09795457214932, "activation_energy_ref": 81.43512749430374, "activation_energy_abs_error": 11.662827077845577, "enthalpy_of_reaction_pred": 55.365583288745256, "enthalpy_of_reaction_ref": 71.21460326595115, "enthalpy_of_reaction_abs_error": 15.849019977205899 }, "005368": { "activation_energy_pred": 91.49902985649533, "activation_energy_ref": 81.68346825017943, "activation_energy_abs_error": 9.815561606315896, "enthalpy_of_reaction_pred": 12.115795732912375, "enthalpy_of_reaction_ref": 11.574211022409145, "enthalpy_of_reaction_abs_error": 0.5415847105032299 }, "008477": { "activation_energy_pred": 85.39609185719746, "activation_energy_ref": 73.38972647502669, "activation_energy_abs_error": 12.00636538217077, "enthalpy_of_reaction_pred": 24.839633259078255, "enthalpy_of_reaction_ref": 24.161795089399675, "enthalpy_of_reaction_abs_error": 0.67783816967858 }, "002971": { "activation_energy_pred": 117.6786070674425, "activation_energy_ref": 106.79399167836527, "activation_energy_abs_error": 10.884615389077226, "enthalpy_of_reaction_pred": 85.90279335158993, "enthalpy_of_reaction_ref": 68.47771414340241, "enthalpy_of_reaction_abs_error": 17.425079208187526 }, "010488": { "activation_energy_pred": 162.5723594718147, "activation_energy_ref": 165.88151038216893, "activation_energy_abs_error": 3.3091509103542194, "enthalpy_of_reaction_pred": 50.98543037043419, "enthalpy_of_reaction_ref": 48.72308271296788, "enthalpy_of_reaction_abs_error": 2.2623476574663073 }, "009797": { "activation_energy_pred": 94.84325971954968, "activation_energy_ref": 95.24971806514077, "activation_energy_abs_error": 0.4064583455910906, "enthalpy_of_reaction_pred": -13.253059087030124, "enthalpy_of_reaction_ref": -11.181992264057044, "enthalpy_of_reaction_abs_error": 2.07106682297308 }, "008645": { "activation_energy_pred": 95.4400414796255, "activation_energy_ref": 88.36503941265983, "activation_energy_abs_error": 7.075002066965681, "enthalpy_of_reaction_pred": 51.706072495813714, "enthalpy_of_reaction_ref": 50.705957420315826, "enthalpy_of_reaction_abs_error": 1.000115075497888 }, "011768": { "activation_energy_pred": 140.8404953784193, "activation_energy_ref": 128.15274020232027, "activation_energy_abs_error": 12.687755176099017, "enthalpy_of_reaction_pred": 50.4224287099787, "enthalpy_of_reaction_ref": 50.316280263563385, "enthalpy_of_reaction_abs_error": 0.10614844641531818 }, "004088": { "activation_energy_pred": 101.72314001026098, "activation_energy_ref": 90.68738619083888, "activation_energy_abs_error": 11.035753819422098, "enthalpy_of_reaction_pred": 23.083068078471115, "enthalpy_of_reaction_ref": 22.60789745178772, "enthalpy_of_reaction_abs_error": 0.4751706266833935 }, "000428": { "activation_energy_pred": 157.26888383037294, "activation_energy_ref": 128.91978742400534, "activation_energy_abs_error": 28.349096406367607, "enthalpy_of_reaction_pred": 55.5232237536693, "enthalpy_of_reaction_ref": 64.55144247773569, "enthalpy_of_reaction_abs_error": 9.028218724066392 }, "005966": { "activation_energy_pred": 64.81275115112658, "activation_energy_ref": 46.245646785595454, "activation_energy_abs_error": 18.567104365531122, "enthalpy_of_reaction_pred": 13.883620946726296, "enthalpy_of_reaction_ref": 15.61319901040406, "enthalpy_of_reaction_abs_error": 1.7295780636777636 }, "009551": { "activation_energy_pred": 84.22504840345937, "activation_energy_ref": 55.97284994093934, "activation_energy_abs_error": 28.252198462520028, "enthalpy_of_reaction_pred": -19.38977718591923, "enthalpy_of_reaction_ref": -16.377924258937128, "enthalpy_of_reaction_abs_error": 3.011852926982101 }, "008483": { "activation_energy_pred": 111.60944916779408, "activation_energy_ref": 106.80891360208625, "activation_energy_abs_error": 4.800535565707833, "enthalpy_of_reaction_pred": 43.30608772189589, "enthalpy_of_reaction_ref": 42.488462247885764, "enthalpy_of_reaction_abs_error": 0.8176254740101285 }, "002985": { "activation_energy_pred": 126.99065453131334, "activation_energy_ref": 99.85914816326112, "activation_energy_abs_error": 27.131506368052214, "enthalpy_of_reaction_pred": 26.798879037465667, "enthalpy_of_reaction_ref": 25.779848101112293, "enthalpy_of_reaction_abs_error": 1.0190309363533743 }, "006519": { "activation_energy_pred": 127.30593546116143, "activation_energy_ref": 92.23696097868378, "activation_energy_abs_error": 35.06897448247764, "enthalpy_of_reaction_pred": -2.972648767172359, "enthalpy_of_reaction_ref": -5.6352455257147085, "enthalpy_of_reaction_abs_error": 2.6625967585423496 }, "003857": { "activation_energy_pred": 83.0990450825484, "activation_energy_ref": 63.51870336185675, "activation_energy_abs_error": 19.58034172069165, "enthalpy_of_reaction_pred": 64.29478962349822, "enthalpy_of_reaction_ref": 42.05892951853457, "enthalpy_of_reaction_abs_error": 22.23586010496365 }, "009763": { "activation_energy_pred": 108.20891913867672, "activation_energy_ref": 74.0704998068395, "activation_energy_abs_error": 34.13841933183721, "enthalpy_of_reaction_pred": 77.2663478803006, "enthalpy_of_reaction_ref": 19.419291697529843, "enthalpy_of_reaction_abs_error": 57.84705618277076 }, "003259": { "activation_energy_pred": 91.24004909268115, "activation_energy_ref": 74.39814771717647, "activation_energy_abs_error": 16.841901375504676, "enthalpy_of_reaction_pred": -6.36191876308294, "enthalpy_of_reaction_ref": -3.437409737496637, "enthalpy_of_reaction_abs_error": 2.9245090255863033 }, "004840": { "activation_energy_pred": 125.86465121040237, "activation_energy_ref": 111.26410068487166, "activation_energy_abs_error": 14.600550525530707, "enthalpy_of_reaction_pred": 17.91471283553983, "enthalpy_of_reaction_ref": 19.418176926963497, "enthalpy_of_reaction_abs_error": 1.503464091423666 }, "005992": { "activation_energy_pred": 117.070565274189, "activation_energy_ref": 79.1837701072509, "activation_energy_abs_error": 37.8867951669381, "enthalpy_of_reaction_pred": 5.067014944070252, "enthalpy_of_reaction_ref": 5.446991372620687, "enthalpy_of_reaction_abs_error": 0.37997642855043523 }, "009307": { "activation_energy_pred": 154.55521582698566, "activation_energy_ref": 113.77708859939594, "activation_energy_abs_error": 40.77812722758972, "enthalpy_of_reaction_pred": 59.09265428094659, "enthalpy_of_reaction_ref": 45.04358202547883, "enthalpy_of_reaction_abs_error": 14.049072255467763 }, "001956": { "activation_energy_pred": 91.58911012214958, "activation_energy_ref": 71.91552856177441, "activation_energy_abs_error": 19.67358156037517, "enthalpy_of_reaction_pred": -11.034832544828532, "enthalpy_of_reaction_ref": -14.613195242825896, "enthalpy_of_reaction_abs_error": 3.5783626979973633 }, "004418": { "activation_energy_pred": 104.20034731627675, "activation_energy_ref": 55.663747005717596, "activation_energy_abs_error": 48.53660031055915, "enthalpy_of_reaction_pred": -7.656822582124732, "enthalpy_of_reaction_ref": -8.75712531345198, "enthalpy_of_reaction_abs_error": 1.1003027313272469 }, "000884": { "activation_energy_pred": 70.46528782203677, "activation_energy_ref": 63.23404116672464, "activation_energy_abs_error": 7.231246655312134, "enthalpy_of_reaction_pred": 22.047145023272606, "enthalpy_of_reaction_ref": 22.74129918392282, "enthalpy_of_reaction_abs_error": 0.6941541606502142 }, "001358": { "activation_energy_pred": 124.96384855368524, "activation_energy_ref": 123.49050957645522, "activation_energy_abs_error": 1.4733389772300143, "enthalpy_of_reaction_pred": 55.86102474993095, "enthalpy_of_reaction_ref": 53.590195300173946, "enthalpy_of_reaction_abs_error": 2.2708294497570023 }, "007893": { "activation_energy_pred": 88.45882089005318, "activation_energy_ref": 65.91386778006563, "activation_energy_abs_error": 22.544953109987546, "enthalpy_of_reaction_pred": -4.098652088083327, "enthalpy_of_reaction_ref": -0.0696874973073136, "enthalpy_of_reaction_abs_error": 4.028964590776013 }, "010824": { "activation_energy_pred": 127.86893712161691, "activation_energy_ref": 101.34182862387388, "activation_energy_abs_error": 26.52710849774303, "enthalpy_of_reaction_pred": 54.67872126298607, "enthalpy_of_reaction_ref": 57.86405605971231, "enthalpy_of_reaction_abs_error": 3.185334796726238 }, "009135": { "activation_energy_pred": 69.81220589589793, "activation_energy_ref": 50.80455892163445, "activation_energy_abs_error": 19.00764697426348, "enthalpy_of_reaction_pred": 30.976351357996464, "enthalpy_of_reaction_ref": 31.679655815736623, "enthalpy_of_reaction_abs_error": 0.7033044577401597 }, "006941": { "activation_energy_pred": 82.46848322285223, "activation_energy_ref": 66.41579244699096, "activation_energy_abs_error": 16.052690775861265, "enthalpy_of_reaction_pred": 45.04013283608947, "enthalpy_of_reaction_ref": 39.07114435901167, "enthalpy_of_reaction_abs_error": 5.968988477077801 }, "010018": { "activation_energy_pred": 51.36827149952296, "activation_energy_ref": 48.58732167078415, "activation_energy_abs_error": 2.7809498287388124, "enthalpy_of_reaction_pred": 1.8016053134342656, "enthalpy_of_reaction_ref": 1.875066763954237, "enthalpy_of_reaction_abs_error": 0.07346145051997155 }, "009909": { "activation_energy_pred": 132.57563100298285, "activation_energy_ref": 109.23035924570286, "activation_energy_abs_error": 23.34527175727999, "enthalpy_of_reaction_pred": 79.24811372507247, "enthalpy_of_reaction_ref": 67.55373986015911, "enthalpy_of_reaction_abs_error": 11.69437386491336 }, "005705": { "activation_energy_pred": 97.714568187861, "activation_energy_ref": 77.59166153657134, "activation_energy_abs_error": 20.122906651289668, "enthalpy_of_reaction_pred": 75.68994323103107, "enthalpy_of_reaction_ref": 59.6459019020549, "enthalpy_of_reaction_abs_error": 16.044041328976164 }, "000277": { "activation_energy_pred": 99.78641429831623, "activation_energy_ref": 92.4727917060809, "activation_energy_abs_error": 7.313622592235333, "enthalpy_of_reaction_pred": 54.58864099731727, "enthalpy_of_reaction_ref": 55.757219307517516, "enthalpy_of_reaction_abs_error": 1.168578310200246 }, "002520": { "activation_energy_pred": 95.66524214381934, "activation_energy_ref": 75.38421638234286, "activation_energy_abs_error": 20.281025761476485, "enthalpy_of_reaction_pred": 78.07707027133438, "enthalpy_of_reaction_ref": 36.245615510386415, "enthalpy_of_reaction_abs_error": 41.83145476094796 }, "011137": { "activation_energy_pred": 91.09366866096389, "activation_energy_ref": 103.80563134362455, "activation_energy_abs_error": 12.711962682660669, "enthalpy_of_reaction_pred": 15.989247156801866, "enthalpy_of_reaction_ref": 19.075748784583993, "enthalpy_of_reaction_abs_error": 3.086501627782127 }, "006180": { "activation_energy_pred": 92.56873301134328, "activation_energy_ref": 64.9219717484084, "activation_energy_abs_error": 27.646761262934888, "enthalpy_of_reaction_pred": 58.349492089124396, "enthalpy_of_reaction_ref": 42.095662415842526, "enthalpy_of_reaction_abs_error": 16.25382967328187 }, "007052": { "activation_energy_pred": 108.1638790058496, "activation_energy_ref": 90.84524152704398, "activation_energy_abs_error": 17.318637478805613, "enthalpy_of_reaction_pred": 16.574768883670913, "enthalpy_of_reaction_ref": 15.605494951363653, "enthalpy_of_reaction_abs_error": 0.9692739323072601 }, "008826": { "activation_energy_pred": 67.5601992541051, "activation_energy_ref": 52.27751003642334, "activation_energy_abs_error": 15.282689217681764, "enthalpy_of_reaction_pred": 29.501287007617066, "enthalpy_of_reaction_ref": 30.14335492363898, "enthalpy_of_reaction_abs_error": 0.6420679160219152 }, "002712": { "activation_energy_pred": 67.19987819140078, "activation_energy_ref": 54.29264550667722, "activation_energy_abs_error": 12.907232684723567, "enthalpy_of_reaction_pred": 35.998326169210486, "enthalpy_of_reaction_ref": 6.057160792290233, "enthalpy_of_reaction_abs_error": 29.941165376920253 }, "008228": { "activation_energy_pred": 75.78002349668532, "activation_energy_ref": 61.8409077480901, "activation_energy_abs_error": 13.939115748595214, "enthalpy_of_reaction_pred": 66.74947686304222, "enthalpy_of_reaction_ref": 50.03012202313403, "enthalpy_of_reaction_abs_error": 16.719354839908192 }, "011305": { "activation_energy_pred": 95.259880948317, "activation_energy_ref": 78.6555790870043, "activation_energy_abs_error": 16.604301861312706, "enthalpy_of_reaction_pred": 108.1638790058496, "enthalpy_of_reaction_ref": 70.85873349456233, "enthalpy_of_reaction_abs_error": 37.305145511287265 }, "007260": { "activation_energy_pred": 138.61100880301092, "activation_energy_ref": 141.1827478625637, "activation_energy_abs_error": 2.571739059552783, "enthalpy_of_reaction_pred": 75.01434123847866, "enthalpy_of_reaction_ref": 56.951935869205045, "enthalpy_of_reaction_abs_error": 18.06240536927362 }, "000879": { "activation_energy_pred": 98.31134994793683, "activation_energy_ref": 72.88798253092682, "activation_energy_abs_error": 25.423367417010013, "enthalpy_of_reaction_pred": 2.5785476048768032, "enthalpy_of_reaction_ref": 3.291140171029838, "enthalpy_of_reaction_abs_error": 0.7125925661530346 }, "005537": { "activation_energy_pred": 101.32903884793632, "activation_energy_ref": 73.17770094619482, "activation_energy_abs_error": 28.1513379017415, "enthalpy_of_reaction_pred": 49.39776568795787, "enthalpy_of_reaction_ref": 29.230093607213348, "enthalpy_of_reaction_abs_error": 20.167672080744524 }, "000045": { "activation_energy_pred": 129.9633032984857, "activation_energy_ref": 125.209015618806, "activation_energy_abs_error": 4.754287679679692, "enthalpy_of_reaction_pred": 88.05345969452173, "enthalpy_of_reaction_ref": 88.34352443530224, "enthalpy_of_reaction_abs_error": 0.29006474078050815 }, "001197": { "activation_energy_pred": 74.9918211720651, "activation_energy_ref": 69.37545275848242, "activation_energy_abs_error": 5.616368413582677, "enthalpy_of_reaction_pred": 18.736695259809494, "enthalpy_of_reaction_ref": 21.975858260906534, "enthalpy_of_reaction_abs_error": 3.2391630010970403 }, "002376": { "activation_energy_pred": 98.50277051251032, "activation_energy_ref": 79.33033259518561, "activation_energy_abs_error": 19.172437917324714, "enthalpy_of_reaction_pred": 80.32907691315631, "enthalpy_of_reaction_ref": 47.89940765785286, "enthalpy_of_reaction_abs_error": 32.42966925530345 }, "007604": { "activation_energy_pred": 104.76334897670313, "activation_energy_ref": 80.45745063849608, "activation_energy_abs_error": 24.305898338207044, "enthalpy_of_reaction_pred": 75.62238303176127, "enthalpy_of_reaction_ref": 55.46814515616279, "enthalpy_of_reaction_abs_error": 20.154237875598483 }, "011761": { "activation_energy_pred": 102.2636216043029, "activation_energy_ref": 80.02910126646748, "activation_energy_abs_error": 22.23452033783542, "enthalpy_of_reaction_pred": -9.773708825436188, "enthalpy_of_reaction_ref": -12.58454453680315, "enthalpy_of_reaction_abs_error": 2.8108357113669626 }, "005153": { "activation_energy_pred": 134.16329568545916, "activation_energy_ref": 95.48899632951361, "activation_energy_abs_error": 38.67429935594555, "enthalpy_of_reaction_pred": 26.48359810761758, "enthalpy_of_reaction_ref": 25.875485373311676, "enthalpy_of_reaction_abs_error": 0.6081127343059052 }, "004081": { "activation_energy_pred": 125.59441041338141, "activation_energy_ref": 129.94905572236166, "activation_energy_abs_error": 4.354645308980253, "enthalpy_of_reaction_pred": 95.29366104793735, "enthalpy_of_reaction_ref": 93.47015177630237, "enthalpy_of_reaction_abs_error": 1.8235092716349754 }, "000421": { "activation_energy_pred": 116.00086211931193, "activation_energy_ref": 99.92024574647075, "activation_energy_abs_error": 16.080616372841178, "enthalpy_of_reaction_pred": 76.35428519034758, "enthalpy_of_reaction_ref": 63.6025162851729, "enthalpy_of_reaction_abs_error": 12.751768905174686 }, "005361": { "activation_energy_pred": 86.79233597510029, "activation_energy_ref": 65.7933255363605, "activation_energy_abs_error": 20.999010438739788, "enthalpy_of_reaction_pred": -6.9361804567452054, "enthalpy_of_reaction_ref": -6.375147316022776, "enthalpy_of_reaction_abs_error": 0.5610331407224294 }, "000613": { "activation_energy_pred": 80.53175751087838, "activation_energy_ref": 85.02291334565962, "activation_energy_abs_error": 4.491155834781239, "enthalpy_of_reaction_pred": 65.02669178205542, "enthalpy_of_reaction_ref": 71.32291284049279, "enthalpy_of_reaction_abs_error": 6.296221058437368 }, "003096": { "activation_energy_pred": 45.31037363311043, "activation_energy_ref": 21.4370142010157, "activation_energy_abs_error": 23.87335943209473, "enthalpy_of_reaction_pred": -19.11953638889827, "enthalpy_of_reaction_ref": -20.78166711286758, "enthalpy_of_reaction_abs_error": 1.6621307239693124 }, "002144": { "activation_energy_pred": 90.38428656879114, "activation_energy_ref": 80.90859573459602, "activation_energy_abs_error": 9.47569083419512, "enthalpy_of_reaction_pred": 78.02077010530047, "enthalpy_of_reaction_ref": 69.5851644090144, "enthalpy_of_reaction_abs_error": 8.435605696286075 }, "007436": { "activation_energy_pred": 93.70599636546103, "activation_energy_ref": 69.60059536839253, "activation_energy_abs_error": 24.1054009970685, "enthalpy_of_reaction_pred": 69.10282380375429, "enthalpy_of_reaction_ref": 55.557715478760656, "enthalpy_of_reaction_abs_error": 13.545108324993635 }, "010481": { "activation_energy_pred": 173.89995288007776, "activation_energy_ref": 133.91935558465775, "activation_energy_abs_error": 39.98059729542001, "enthalpy_of_reaction_pred": 124.89628835444455, "enthalpy_of_reaction_ref": 79.30141852845554, "enthalpy_of_reaction_abs_error": 45.59486982598901 }, "011553": { "activation_energy_pred": 87.24273730348796, "activation_energy_ref": 60.988845922460314, "activation_energy_abs_error": 26.253891381027643, "enthalpy_of_reaction_pred": 66.29907553471276, "enthalpy_of_reaction_ref": 35.14565055404091, "enthalpy_of_reaction_abs_error": 31.153424980671844 }, "002978": { "activation_energy_pred": 119.71667307830648, "activation_energy_ref": 75.80135548627004, "activation_energy_abs_error": 43.915317592036445, "enthalpy_of_reaction_pred": 91.79179071992985, "enthalpy_of_reaction_ref": 68.13391978741856, "enthalpy_of_reaction_abs_error": 23.657870932511287 }, "003250": { "activation_energy_pred": 129.32148140555364, "activation_energy_ref": 94.08631642133696, "activation_energy_abs_error": 35.23516498421668, "enthalpy_of_reaction_pred": 20.00907901240862, "enthalpy_of_reaction_ref": 22.514000953553477, "enthalpy_of_reaction_abs_error": 2.5049219411448576 }, "002382": { "activation_energy_pred": 81.0722391049203, "activation_energy_ref": 57.77224477540585, "activation_energy_abs_error": 23.299994329514448, "enthalpy_of_reaction_pred": 55.73716438462725, "enthalpy_of_reaction_ref": 45.93391922939918, "enthalpy_of_reaction_abs_error": 9.803245155228069 }, "010647": { "activation_energy_pred": 84.56284939972102, "activation_energy_ref": 65.37077102583135, "activation_energy_abs_error": 19.19207837388967, "enthalpy_of_reaction_pred": 17.137770544126397, "enthalpy_of_reaction_ref": 18.02125492002233, "enthalpy_of_reaction_abs_error": 0.8834843758959323 }, "006722": { "activation_energy_pred": 95.95800300725386, "activation_energy_ref": 79.50380501008476, "activation_energy_abs_error": 16.454197997169103, "enthalpy_of_reaction_pred": 7.836983113462338, "enthalpy_of_reaction_ref": 7.241451535461238, "enthalpy_of_reaction_abs_error": 0.5955315780011006 }, "011795": { "activation_energy_pred": 121.99119978648378, "activation_energy_ref": 116.15730436201557, "activation_energy_abs_error": 5.83389542446821, "enthalpy_of_reaction_pred": 35.108783545700135, "enthalpy_of_reaction_ref": 32.13273018959444, "enthalpy_of_reaction_abs_error": 2.9760533561056945 }, "004075": { "activation_energy_pred": 89.22450314825983, "activation_energy_ref": 66.24893360509304, "activation_energy_abs_error": 22.975569543166785, "enthalpy_of_reaction_pred": 81.45508023403818, "enthalpy_of_reaction_ref": 61.18032346610562, "enthalpy_of_reaction_abs_error": 20.27475676793256 }, "001507": { "activation_energy_pred": 87.96337942886748, "activation_energy_ref": 69.0210511709738, "activation_energy_abs_error": 18.942328257893678, "enthalpy_of_reaction_pred": 93.99875722889556, "enthalpy_of_reaction_ref": 66.25963985759881, "enthalpy_of_reaction_abs_error": 27.739117371296743 }, "004849": { "activation_energy_pred": 95.47382157924585, "activation_energy_ref": 85.74321701185545, "activation_energy_abs_error": 9.730604567390401, "enthalpy_of_reaction_pred": 18.567794761649566, "enthalpy_of_reaction_ref": 18.27493063575821, "enthalpy_of_reaction_abs_error": 0.2928641258913558 }, "005395": { "activation_energy_pred": 68.24706127986428, "activation_energy_ref": 92.15609622024931, "activation_energy_abs_error": 23.909034940385027, "enthalpy_of_reaction_pred": 36.313607099087676, "enthalpy_of_reaction_ref": 37.354583595879376, "enthalpy_of_reaction_abs_error": 1.0409764967917 }, "004247": { "activation_energy_pred": 71.50121087726438, "activation_energy_ref": 60.18666256411234, "activation_energy_abs_error": 11.314548313152045, "enthalpy_of_reaction_pred": 61.55860155369737, "enthalpy_of_reaction_ref": 49.140544544992736, "enthalpy_of_reaction_abs_error": 12.418057008704636 }, "001735": { "activation_energy_pred": 113.54617487973883, "activation_energy_ref": 81.57489386660745, "activation_energy_abs_error": 31.971281013131374, "enthalpy_of_reaction_pred": 94.404118424427, "enthalpy_of_reaction_ref": 72.55266080750152, "enthalpy_of_reaction_abs_error": 21.851457616925472 }, "003062": { "activation_energy_pred": 103.13064416139969, "activation_energy_ref": 63.69161710521439, "activation_energy_abs_error": 39.439027056185296, "enthalpy_of_reaction_pred": 89.44970381242456, "enthalpy_of_reaction_ref": 56.1623439899995, "enthalpy_of_reaction_abs_error": 33.28735982242506 }, "009558": { "activation_energy_pred": 90.06900563894305, "activation_energy_ref": 68.71660203411011, "activation_energy_abs_error": 21.352403604832944, "enthalpy_of_reaction_pred": 94.71939935427508, "enthalpy_of_reaction_ref": 65.95800616737688, "enthalpy_of_reaction_abs_error": 28.761393186898204 }, "010475": { "activation_energy_pred": 76.72586628625868, "activation_energy_ref": 46.18042759486707, "activation_energy_abs_error": 30.54543869139161, "enthalpy_of_reaction_pred": 14.908283968747128, "enthalpy_of_reaction_ref": 12.464959307661047, "enthalpy_of_reaction_abs_error": 2.4433246610860806 }, "006510": { "activation_energy_pred": 88.70654162066057, "activation_energy_ref": 68.1329824765271, "activation_energy_abs_error": 20.57355914413347, "enthalpy_of_reaction_pred": 92.9853542400815, "enthalpy_of_reaction_ref": 65.88667660331703, "enthalpy_of_reaction_abs_error": 27.098677636764478 }, "004623": { "activation_energy_pred": 94.49419869008125, "activation_energy_ref": 85.98305765012628, "activation_energy_abs_error": 8.511141039954964, "enthalpy_of_reaction_pred": 65.98379460486467, "enthalpy_of_reaction_ref": 66.78527076478349, "enthalpy_of_reaction_abs_error": 0.8014761599188205 }, "000283": { "activation_energy_pred": 83.70708687583101, "activation_energy_ref": 71.3707099216117, "activation_energy_abs_error": 12.336376954219304, "enthalpy_of_reaction_pred": -5.956557567580603, "enthalpy_of_reaction_ref": -4.847208112856606, "enthalpy_of_reaction_abs_error": 1.109349454723997 }, "001351": { "activation_energy_pred": 106.14833306139917, "activation_energy_ref": 82.60885882223374, "activation_energy_abs_error": 23.53947423916543, "enthalpy_of_reaction_pred": 23.99513076839503, "enthalpy_of_reaction_ref": 23.496632373018656, "enthalpy_of_reaction_abs_error": 0.4984983953763731 }, "006948": { "activation_energy_pred": 118.25286876110476, "activation_energy_ref": 96.95107967086369, "activation_energy_abs_error": 21.301789090241073, "enthalpy_of_reaction_pred": 88.45882089005318, "enthalpy_of_reaction_ref": 74.08622594669578, "enthalpy_of_reaction_abs_error": 14.372594943357399 }, "003406": { "activation_energy_pred": 69.9585863276443, "activation_energy_ref": 64.0460961900535, "activation_energy_abs_error": 5.912490137590794, "enthalpy_of_reaction_pred": 5.517416272428818, "enthalpy_of_reaction_ref": 7.751641317590838, "enthalpy_of_reaction_abs_error": 2.2342250451620203 }, "009900": { "activation_energy_pred": 129.039980575355, "activation_energy_ref": 91.80502212714055, "activation_energy_abs_error": 37.234958448214456, "enthalpy_of_reaction_pred": 94.78695955351577, "enthalpy_of_reaction_ref": 79.89188026078045, "enthalpy_of_reaction_abs_error": 14.895079292735318 }, "006174": { "activation_energy_pred": 105.52903123493888, "activation_energy_ref": 76.01673335887608, "activation_energy_abs_error": 29.512297876062803, "enthalpy_of_reaction_pred": 83.30172568032867, "enthalpy_of_reaction_ref": 66.45195983271697, "enthalpy_of_reaction_abs_error": 16.849765847611707 }, "010011": { "activation_energy_pred": 118.41050922602881, "activation_energy_ref": 90.43893587187631, "activation_energy_abs_error": 27.971573354152497, "enthalpy_of_reaction_pred": 39.162395500956336, "enthalpy_of_reaction_ref": 39.81888336586417, "enthalpy_of_reaction_abs_error": 0.656487864907831 }, "003634": { "activation_energy_pred": 69.7108655970369, "activation_energy_ref": 57.09995725384215, "activation_energy_abs_error": 12.610908343194751, "enthalpy_of_reaction_pred": 18.770475359458942, "enthalpy_of_reaction_ref": 12.096126885298872, "enthalpy_of_reaction_abs_error": 6.67434847416007 }, "006346": { "activation_energy_pred": 105.84431216478697, "activation_energy_ref": 95.15768225793727, "activation_energy_abs_error": 10.686629906849703, "enthalpy_of_reaction_pred": 56.05244531450444, "enthalpy_of_reaction_ref": 17.219716955150943, "enthalpy_of_reaction_abs_error": 38.832728359353496 }, "010223": { "activation_energy_pred": 76.36554522355436, "activation_energy_ref": 58.297323787992354, "activation_energy_abs_error": 18.06822143556201, "enthalpy_of_reaction_pred": 18.51149459561566, "enthalpy_of_reaction_ref": 20.74290491285501, "enthalpy_of_reaction_abs_error": 2.2314103172393516 }, "007294": { "activation_energy_pred": 83.66204674300388, "activation_energy_ref": 81.56705338702886, "activation_energy_abs_error": 2.0949933559750207, "enthalpy_of_reaction_pred": 66.4567159996368, "enthalpy_of_reaction_ref": 58.91806159634143, "enthalpy_of_reaction_abs_error": 7.538654403295368 }, "004411": { "activation_energy_pred": 85.63255255459808, "activation_energy_ref": 47.36942177233868, "activation_energy_abs_error": 38.263130782259395, "enthalpy_of_reaction_pred": 36.71896829461912, "enthalpy_of_reaction_ref": -2.7719517151417676, "enthalpy_of_reaction_abs_error": 39.490920009760885 }, "001163": { "activation_energy_pred": 87.400377768412, "activation_energy_ref": 65.5016311564832, "activation_energy_abs_error": 21.8987466119288, "enthalpy_of_reaction_pred": 14.210161909781164, "enthalpy_of_reaction_ref": 17.073556198738515, "enthalpy_of_reaction_abs_error": 2.863394288957352 }, "008441": { "activation_energy_pred": 112.24001102749025, "activation_energy_ref": 79.13221725649782, "activation_energy_abs_error": 33.10779377099243, "enthalpy_of_reaction_pred": 89.65238441017573, "enthalpy_of_reaction_ref": 69.29674857782084, "enthalpy_of_reaction_abs_error": 20.355635832354892 }, "009593": { "activation_energy_pred": 78.27975086908555, "activation_energy_ref": 62.36777641766821, "activation_energy_abs_error": 15.911974451417336, "enthalpy_of_reaction_pred": -43.35112785472302, "enthalpy_of_reaction_ref": -43.6195490375394, "enthalpy_of_reaction_abs_error": 0.2684211828163825 }, "007409": { "activation_energy_pred": 118.59066975736641, "activation_energy_ref": 101.62057560111862, "activation_energy_abs_error": 16.970094156247796, "enthalpy_of_reaction_pred": 76.83846661832649, "enthalpy_of_reaction_ref": 72.86875005648471, "enthalpy_of_reaction_abs_error": 3.9697165618417785 }, "003895": { "activation_energy_pred": 146.25657135192887, "activation_energy_ref": 116.42417578570894, "activation_energy_abs_error": 29.83239556621993, "enthalpy_of_reaction_pred": 78.77519233027124, "enthalpy_of_reaction_ref": 77.74106350477086, "enthalpy_of_reaction_abs_error": 1.0341288255003747 }, "002947": { "activation_energy_pred": 107.4207168140274, "activation_energy_ref": 90.72919438453391, "activation_energy_abs_error": 16.69152242949349, "enthalpy_of_reaction_pred": 107.82607800955884, "enthalpy_of_reaction_ref": 65.99931737355655, "enthalpy_of_reaction_abs_error": 41.82676063600229 }, "005950": { "activation_energy_pred": 95.16980068263365, "activation_energy_ref": 91.82177405670518, "activation_energy_abs_error": 3.348026625928469, "enthalpy_of_reaction_pred": 19.074496256071143, "enthalpy_of_reaction_ref": 19.05100596146076, "enthalpy_of_reaction_abs_error": 0.02349029461038299 }, "004882": { "activation_energy_pred": 104.33546771475812, "activation_energy_ref": 103.3992583565996, "activation_energy_abs_error": 0.9362093581585214, "enthalpy_of_reaction_pred": 41.85354343790095, "enthalpy_of_reaction_ref": 42.96428365111933, "enthalpy_of_reaction_abs_error": 1.110740213218378 }, "008673": { "activation_energy_pred": 132.8458717999747, "activation_energy_ref": 120.0118826336402, "activation_energy_abs_error": 12.833989166334504, "enthalpy_of_reaction_pred": 34.207980888983, "enthalpy_of_reaction_ref": 36.457086509180954, "enthalpy_of_reaction_abs_error": 2.249105620197952 }, "002349": { "activation_energy_pred": 72.80737472951296, "activation_energy_ref": 50.33688227733364, "activation_energy_abs_error": 22.470492452179315, "enthalpy_of_reaction_pred": 15.966727090388304, "enthalpy_of_reaction_ref": 16.48907155665802, "enthalpy_of_reaction_abs_error": 0.5223444662697148 }, "000846": { "activation_energy_pred": 100.06791512857308, "activation_energy_ref": 70.81823177554179, "activation_energy_abs_error": 29.249683353031287, "enthalpy_of_reaction_pred": 82.76124408628675, "enthalpy_of_reaction_ref": 65.98955853481311, "enthalpy_of_reaction_abs_error": 16.771685551473638 }, "001994": { "activation_energy_pred": 103.46844515769044, "activation_energy_ref": 95.73945474147331, "activation_energy_abs_error": 7.72899041621713, "enthalpy_of_reaction_pred": 27.74472182703903, "enthalpy_of_reaction_ref": 28.321700195374433, "enthalpy_of_reaction_abs_error": 0.5769783683354035 }, "005508": { "activation_energy_pred": 114.28933707153192, "activation_energy_ref": 100.82922669537948, "activation_energy_abs_error": 13.460110376152443, "enthalpy_of_reaction_pred": -0.87828259030357, "enthalpy_of_reaction_ref": 0.35985351508134045, "enthalpy_of_reaction_abs_error": 1.2381361053849105 }, "008217": { "activation_energy_pred": 102.1960614050331, "activation_energy_ref": 86.49660090554971, "activation_energy_abs_error": 15.699460499483394, "enthalpy_of_reaction_pred": 90.5306670005084, "enthalpy_of_reaction_ref": 67.57021035172511, "enthalpy_of_reaction_abs_error": 22.960456648783293 }, "011934": { "activation_energy_pred": 179.23720862116897, "activation_energy_ref": 131.16657001621206, "activation_energy_abs_error": 48.07063860495691, "enthalpy_of_reaction_pred": 79.31567392434226, "enthalpy_of_reaction_ref": 49.49152488820255, "enthalpy_of_reaction_abs_error": 29.824149036139715 }, "006983": { "activation_energy_pred": 106.92527535284171, "activation_energy_ref": 88.9792471693363, "activation_energy_abs_error": 17.946028183505405, "enthalpy_of_reaction_pred": 55.93984498240752, "enthalpy_of_reaction_ref": 41.468708561587846, "enthalpy_of_reaction_abs_error": 14.471136420819676 }, "007851": { "activation_energy_pred": 109.56012312372332, "activation_energy_ref": 89.63359896474867, "activation_energy_abs_error": 19.926524158974644, "enthalpy_of_reaction_pred": 23.578509539656807, "enthalpy_of_reaction_ref": 27.42098844051361, "enthalpy_of_reaction_abs_error": 3.842478900856804 }, "008025": { "activation_energy_pred": 79.42827425641008, "activation_energy_ref": 43.99578927163384, "activation_energy_abs_error": 35.43248498477624, "enthalpy_of_reaction_pred": 11.55279407245689, "enthalpy_of_reaction_ref": 9.532078903226648, "enthalpy_of_reaction_abs_error": 2.020715169230243 }, "011108": { "activation_energy_pred": 87.828259030357, "activation_energy_ref": 77.70476936211344, "activation_energy_abs_error": 10.123489668243565, "enthalpy_of_reaction_pred": -12.329736363870325, "enthalpy_of_reaction_ref": -8.215895462635672, "enthalpy_of_reaction_abs_error": 4.113840901234653 }, "008819": { "activation_energy_pred": 56.12000551374513, "activation_energy_ref": 49.84486736523104, "activation_energy_abs_error": 6.275138148514088, "enthalpy_of_reaction_pred": 11.28255327543593, "enthalpy_of_reaction_ref": 10.4354491646518, "enthalpy_of_reaction_abs_error": 0.8471041107841302 }, "000248": { "activation_energy_pred": 111.28290820471011, "activation_energy_ref": 100.99118230392924, "activation_energy_abs_error": 10.291725900780875, "enthalpy_of_reaction_pred": 29.613887339713983, "enthalpy_of_reaction_ref": 28.147723137342837, "enthalpy_of_reaction_abs_error": 1.4661642023711465 }, "001960": { "activation_energy_pred": 96.80250549793709, "activation_energy_ref": 76.93473343842197, "activation_energy_abs_error": 19.86777205951512, "enthalpy_of_reaction_pred": 69.90228616158129, "enthalpy_of_reaction_ref": 26.307122267287923, "enthalpy_of_reaction_abs_error": 43.595163894293364 }, "009331": { "activation_energy_pred": 125.50433014772716, "activation_energy_ref": 111.8608061990235, "activation_energy_abs_error": 13.64352394870366, "enthalpy_of_reaction_pred": 59.49801547644893, "enthalpy_of_reaction_ref": 50.92317872750573, "enthalpy_of_reaction_abs_error": 8.574836748943198 }, "006379": { "activation_energy_pred": 83.05400494972127, "activation_energy_ref": 70.9604498273111, "activation_energy_abs_error": 12.09355512241018, "enthalpy_of_reaction_pred": 16.912569879961666, "enthalpy_of_reaction_ref": 19.67293679076829, "enthalpy_of_reaction_abs_error": 2.760366910806624 }, "009103": { "activation_energy_pred": 107.21803621627623, "activation_energy_ref": 71.13186595655861, "activation_energy_abs_error": 36.08617025971762, "enthalpy_of_reaction_pred": -9.143146965710912, "enthalpy_of_reaction_ref": -10.129386387212435, "enthalpy_of_reaction_abs_error": 0.9862394215015229 }, "006977": { "activation_energy_pred": 103.29954465953051, "activation_energy_ref": 104.57505695158034, "activation_energy_abs_error": 1.2755122920498252, "enthalpy_of_reaction_pred": 40.01815802484634, "enthalpy_of_reaction_ref": 36.39518226252403, "enthalpy_of_reaction_abs_error": 3.622975762322312 }, "010812": { "activation_energy_pred": 128.20673811790766, "activation_energy_ref": 106.4331391681917, "activation_energy_abs_error": 21.77359894971596, "enthalpy_of_reaction_pred": 81.36499996838393, "enthalpy_of_reaction_ref": 68.51203282352071, "enthalpy_of_reaction_abs_error": 12.852967144863214 }, "003439": { "activation_energy_pred": 85.99287361727329, "activation_energy_ref": 67.65243912747246, "activation_energy_abs_error": 18.340434489800828, "enthalpy_of_reaction_pred": 11.091132710891543, "enthalpy_of_reaction_ref": 14.041847511136439, "enthalpy_of_reaction_abs_error": 2.9507148002448957 }, "007099": { "activation_energy_pred": 139.89465258884593, "activation_energy_ref": 123.80746880447259, "activation_energy_abs_error": 16.087183784373337, "enthalpy_of_reaction_pred": 81.41004010121105, "enthalpy_of_reaction_ref": 75.82180652127136, "enthalpy_of_reaction_abs_error": 5.588233579939697 }, "009567": { "activation_energy_pred": 90.01270547288004, "activation_energy_ref": 69.10224844669574, "activation_energy_abs_error": 20.910457026184304, "enthalpy_of_reaction_pred": 96.99392606248148, "enthalpy_of_reaction_ref": 66.40120906458469, "enthalpy_of_reaction_abs_error": 30.592716997896787 }, "003861": { "activation_energy_pred": 82.01808189449366, "activation_energy_ref": 83.8420953025634, "activation_energy_abs_error": 1.8240134080697317, "enthalpy_of_reaction_pred": 17.813372536649695, "enthalpy_of_reaction_ref": 18.666369650803972, "enthalpy_of_reaction_abs_error": 0.8529971141542774 }, "011598": { "activation_energy_pred": 129.01746050894144, "activation_energy_ref": 101.14527879579691, "activation_energy_abs_error": 27.872181713144528, "enthalpy_of_reaction_pred": 22.812827281479258, "enthalpy_of_reaction_ref": 22.558799041522434, "enthalpy_of_reaction_abs_error": 0.2540282399568241 }, "004278": { "activation_energy_pred": 119.14241138461512, "activation_energy_ref": 119.17844365700148, "activation_energy_abs_error": 0.03603227238636464, "enthalpy_of_reaction_pred": 102.95048363006208, "enthalpy_of_reaction_ref": 93.21474005578784, "enthalpy_of_reaction_abs_error": 9.735743574274238 }, "005198": { "activation_energy_pred": 90.23790613707388, "activation_energy_ref": 83.56292576037231, "activation_energy_abs_error": 6.674980376701569, "enthalpy_of_reaction_pred": 77.0186271496932, "enthalpy_of_reaction_ref": 46.01422506509698, "enthalpy_of_reaction_abs_error": 31.004402084596222 }, "001538": { "activation_energy_pred": 105.2700504711247, "activation_energy_ref": 97.00859448882693, "activation_energy_abs_error": 8.261455982297775, "enthalpy_of_reaction_pred": 107.43197684724873, "enthalpy_of_reaction_ref": 90.92809931832016, "enthalpy_of_reaction_abs_error": 16.50387752892857 }, "004876": { "activation_energy_pred": 116.54134371332475, "activation_energy_ref": 116.86516821812256, "activation_energy_abs_error": 0.32382450479781255, "enthalpy_of_reaction_pred": 108.98586143009015, "enthalpy_of_reaction_ref": 92.86512172181392, "enthalpy_of_reaction_abs_error": 16.120739708276233 }, "008687": { "activation_energy_pred": 104.718308843876, "activation_energy_ref": 69.05028024746571, "activation_energy_abs_error": 35.668028596410295, "enthalpy_of_reaction_pred": 18.57905479488545, "enthalpy_of_reaction_ref": 19.102613970229868, "enthalpy_of_reaction_abs_error": 0.5235591753444169 }, "009755": { "activation_energy_pred": 78.88779266236816, "activation_energy_ref": 79.41071749711409, "activation_energy_abs_error": 0.5229248347459361, "enthalpy_of_reaction_pred": 53.1248366801301, "enthalpy_of_reaction_ref": 43.60324094534735, "enthalpy_of_reaction_abs_error": 9.52159573478275 }, "010678": { "activation_energy_pred": 64.6100705533463, "activation_energy_ref": 44.134085075580515, "activation_energy_abs_error": 20.47598547776579, "enthalpy_of_reaction_pred": -45.9409354928066, "enthalpy_of_reaction_ref": -42.288282842433546, "enthalpy_of_reaction_abs_error": 3.6526526503730565 }, "009309": { "activation_energy_pred": 108.3440395371872, "activation_energy_ref": 113.42339352480485, "activation_energy_abs_error": 5.079353987617651, "enthalpy_of_reaction_pred": 36.66266812858521, "enthalpy_of_reaction_ref": 34.897435111837694, "enthalpy_of_reaction_abs_error": 1.7652330167475156 }, "003633": { "activation_energy_pred": 98.50277051251032, "activation_energy_ref": 89.85255696697277, "activation_energy_abs_error": 8.650213545537554, "enthalpy_of_reaction_pred": 3.8396713242982514, "enthalpy_of_reaction_ref": 2.8941202751011588, "enthalpy_of_reaction_abs_error": 0.9455510491970927 }, "006341": { "activation_energy_pred": 103.23198446028982, "activation_energy_ref": 80.0489793853776, "activation_energy_abs_error": 23.183005074912217, "enthalpy_of_reaction_pred": 82.78376415270031, "enthalpy_of_reaction_ref": 76.26995915028965, "enthalpy_of_reaction_abs_error": 6.513805002410663 }, "007293": { "activation_energy_pred": 107.12795595062198, "activation_energy_ref": 107.31322349517723, "activation_energy_abs_error": 0.18526754455524497, "enthalpy_of_reaction_pred": 28.35276362032164, "enthalpy_of_reaction_ref": 31.2849033625389, "enthalpy_of_reaction_abs_error": 2.9321397422172595 }, "010224": { "activation_energy_pred": 107.26307634910336, "activation_energy_ref": 92.65264645690331, "activation_energy_abs_error": 14.610429892200045, "enthalpy_of_reaction_pred": -4.504013283614768, "enthalpy_of_reaction_ref": -6.268652185157407, "enthalpy_of_reaction_abs_error": 1.7646389015426394 }, "004416": { "activation_energy_pred": 89.57356417775736, "activation_energy_ref": 96.43392415728886, "activation_energy_abs_error": 6.860359979531495, "enthalpy_of_reaction_pred": 27.992442557617323, "enthalpy_of_reaction_ref": 28.110771176521666, "enthalpy_of_reaction_abs_error": 0.11832861890434287 }, "001958": { "activation_energy_pred": 43.4862482532335, "activation_energy_ref": 25.811110684735468, "activation_energy_abs_error": 17.67513756849803, "enthalpy_of_reaction_pred": -17.070210344856605, "enthalpy_of_reaction_ref": -18.08799557024031, "enthalpy_of_reaction_abs_error": 1.0177852253837045 }, "001164": { "activation_energy_pred": 75.80254356312798, "activation_energy_ref": 68.08666280363104, "activation_energy_abs_error": 7.71588075949694, "enthalpy_of_reaction_pred": 11.913115135132102, "enthalpy_of_reaction_ref": 12.389792837086134, "enthalpy_of_reaction_abs_error": 0.47667770195403136 }, "004624": { "activation_energy_pred": 133.38635339404573, "activation_energy_ref": 116.28688795020571, "activation_energy_abs_error": 17.099465443840018, "enthalpy_of_reaction_pred": 95.0797204169503, "enthalpy_of_reaction_ref": 91.78789852370392, "enthalpy_of_reaction_abs_error": 3.2918218932463787 }, "000284": { "activation_energy_pred": 110.5510060461238, "activation_energy_ref": 112.81098496320192, "activation_energy_abs_error": 2.259978917078115, "enthalpy_of_reaction_pred": 38.92593480355572, "enthalpy_of_reaction_ref": 41.51657548456569, "enthalpy_of_reaction_abs_error": 2.5906406810099725 }, "001356": { "activation_energy_pred": 98.00732905126642, "activation_energy_ref": 89.93283048606827, "activation_energy_abs_error": 8.074498565198155, "enthalpy_of_reaction_pred": 94.57301892252872, "enthalpy_of_reaction_ref": 66.64952685355092, "enthalpy_of_reaction_abs_error": 27.923492068977794 }, "003401": { "activation_energy_pred": 102.34244183677947, "activation_energy_ref": 107.83479221988819, "activation_energy_abs_error": 5.492350383108715, "enthalpy_of_reaction_pred": 94.76443948710221, "enthalpy_of_reaction_ref": 99.48956109810388, "enthalpy_of_reaction_abs_error": 4.7251216110016685 }, "006173": { "activation_energy_pred": 92.70385340985376, "activation_energy_ref": 64.05685622015153, "activation_energy_abs_error": 28.646997189702233, "enthalpy_of_reaction_pred": 22.171005388576305, "enthalpy_of_reaction_ref": 22.393554530484835, "enthalpy_of_reaction_abs_error": 0.22254914190853015 }, "009907": { "activation_energy_pred": 95.16980068263365, "activation_energy_ref": 94.9298982725013, "activation_energy_abs_error": 0.2399024101323448, "enthalpy_of_reaction_pred": -14.39032244111877, "enthalpy_of_reaction_ref": -10.920932958397316, "enthalpy_of_reaction_abs_error": 3.4693894827214535 }, "010016": { "activation_energy_pred": 41.909843603963964, "activation_energy_ref": 49.844205154513475, "activation_energy_abs_error": 7.934361550549511, "enthalpy_of_reaction_pred": -14.818203703063773, "enthalpy_of_reaction_ref": -11.543517966347281, "enthalpy_of_reaction_abs_error": 3.274685736716492 }, "005392": { "activation_energy_pred": 83.29046564712189, "activation_energy_ref": 77.57007414466352, "activation_energy_abs_error": 5.720391502458369, "enthalpy_of_reaction_pred": 39.950597825605655, "enthalpy_of_reaction_ref": 41.897423771588365, "enthalpy_of_reaction_abs_error": 1.9468259459827095 }, "004240": { "activation_energy_pred": 118.20782862827764, "activation_energy_ref": 63.329362425167346, "activation_energy_abs_error": 54.87846620311029, "enthalpy_of_reaction_pred": 28.84820508150733, "enthalpy_of_reaction_ref": 23.873223071132088, "enthalpy_of_reaction_abs_error": 4.974982010375243 }, "001732": { "activation_energy_pred": 91.38642952439841, "activation_energy_ref": 84.30230295285583, "activation_energy_abs_error": 7.084126571542583, "enthalpy_of_reaction_pred": 43.08088705770206, "enthalpy_of_reaction_ref": 43.957065286900615, "enthalpy_of_reaction_abs_error": 0.8761782291985583 }, "003065": { "activation_energy_pred": 96.03682323970133, "activation_energy_ref": 80.49273769123829, "activation_energy_abs_error": 15.544085548463045, "enthalpy_of_reaction_pred": 55.174162724171765, "enthalpy_of_reaction_ref": 56.65627506497549, "enthalpy_of_reaction_abs_error": 1.4821123408037238 }, "010472": { "activation_energy_pred": 89.11190281616291, "activation_energy_ref": 73.87519978941418, "activation_energy_abs_error": 15.236703026748728, "enthalpy_of_reaction_pred": 9.706148626166396, "enthalpy_of_reaction_ref": 12.057938228943385, "enthalpy_of_reaction_abs_error": 2.3517896027769893 }, "003859": { "activation_energy_pred": 79.27063379148603, "activation_energy_ref": 53.90048240844044, "activation_energy_abs_error": 25.370151383045595, "enthalpy_of_reaction_pred": 18.961895923974225, "enthalpy_of_reaction_ref": 19.285167827474652, "enthalpy_of_reaction_abs_error": 0.32327190350042656 }, "006517": { "activation_energy_pred": 59.7006960742292, "activation_energy_ref": 62.35208102577599, "activation_energy_abs_error": 2.651384951546788, "enthalpy_of_reaction_pred": -19.93025877996115, "enthalpy_of_reaction_ref": -18.75992246204987, "enthalpy_of_reaction_abs_error": 1.1703363179112785 }, "003257": { "activation_energy_pred": 92.23093201508163, "activation_energy_ref": 89.18643780064303, "activation_energy_abs_error": 3.0444942144386005, "enthalpy_of_reaction_pred": 108.94082129726303, "enthalpy_of_reaction_ref": 71.71787939991918, "enthalpy_of_reaction_abs_error": 37.222941897343844 }, "002385": { "activation_energy_pred": 85.23845139227342, "activation_energy_ref": 91.63454632079811, "activation_energy_abs_error": 6.39609492852469, "enthalpy_of_reaction_pred": 71.58003110971185, "enthalpy_of_reaction_ref": 67.43239766737679, "enthalpy_of_reaction_abs_error": 4.147633442335064 }, "010640": { "activation_energy_pred": 99.62877383339219, "activation_energy_ref": 86.47648395653232, "activation_energy_abs_error": 13.152289876859868, "enthalpy_of_reaction_pred": 80.12639631537604, "enthalpy_of_reaction_ref": 72.23549588181777, "enthalpy_of_reaction_abs_error": 7.890900433558272 }, "011792": { "activation_energy_pred": 113.70381534466287, "activation_energy_ref": 98.68472839478636, "activation_energy_abs_error": 15.01908694987651, "enthalpy_of_reaction_pred": 80.80199830789934, "enthalpy_of_reaction_ref": 74.50065728460322, "enthalpy_of_reaction_abs_error": 6.301341023296118 }, "006725": { "activation_energy_pred": 126.49521307009854, "activation_energy_ref": 136.66861762481858, "activation_energy_abs_error": 10.173404554720037, "enthalpy_of_reaction_pred": 98.84057150874287, "enthalpy_of_reaction_ref": 104.7430050871626, "enthalpy_of_reaction_abs_error": 5.902433578419732 }, "004072": { "activation_energy_pred": 97.11778642778518, "activation_energy_ref": 71.13521183692501, "activation_energy_abs_error": 25.982574590860168, "enthalpy_of_reaction_pred": -8.264864375407342, "enthalpy_of_reaction_ref": -6.675249130290467, "enthalpy_of_reaction_abs_error": 1.5896152451168746 }, "001500": { "activation_energy_pred": 88.48134095646674, "activation_energy_ref": 73.78042076190468, "activation_energy_abs_error": 14.700920194562059, "enthalpy_of_reaction_pred": 39.26373579984647, "enthalpy_of_reaction_ref": 42.30314653328969, "enthalpy_of_reaction_abs_error": 3.039410733443219 }, "005366": { "activation_energy_pred": 107.71347767746192, "activation_energy_ref": 96.9391275610833, "activation_energy_abs_error": 10.774350116378628, "enthalpy_of_reaction_pred": 46.053535824874416, "enthalpy_of_reaction_ref": 45.2809201561322, "enthalpy_of_reaction_abs_error": 0.772615668742219 }, "000614": { "activation_energy_pred": 66.44545596640091, "activation_energy_ref": 36.04708852560725, "activation_energy_abs_error": 30.398367440793663, "enthalpy_of_reaction_pred": -52.05513352531125, "enthalpy_of_reaction_ref": -45.68671188107692, "enthalpy_of_reaction_abs_error": 6.368421644234331 }, "008479": { "activation_energy_pred": 111.49684883569716, "activation_energy_ref": 94.87588577298447, "activation_energy_abs_error": 16.62096306271269, "enthalpy_of_reaction_pred": 54.431000532378675, "enthalpy_of_reaction_ref": 53.33283767270041, "enthalpy_of_reaction_abs_error": 1.0981628596782684 }, "003091": { "activation_energy_pred": 116.24858284991933, "activation_energy_ref": 130.87311038956977, "activation_energy_abs_error": 14.624527539650444, "enthalpy_of_reaction_pred": 67.70657968582236, "enthalpy_of_reaction_ref": 62.69421091294498, "enthalpy_of_reaction_abs_error": 5.01236877287738 }, "002143": { "activation_energy_pred": 67.65027951978846, "activation_energy_ref": 53.495189804496476, "activation_energy_abs_error": 14.155089715291979, "enthalpy_of_reaction_pred": -25.549015351251, "enthalpy_of_reaction_ref": -24.35659786837641, "enthalpy_of_reaction_abs_error": 1.192417482874589 }, "010486": { "activation_energy_pred": 90.37302653558436, "activation_energy_ref": 88.2363770082884, "activation_energy_abs_error": 2.1366495272959583, "enthalpy_of_reaction_pred": 68.14572098100325, "enthalpy_of_reaction_ref": 67.93092273903312, "enthalpy_of_reaction_abs_error": 0.2147982419701293 }, "007431": { "activation_energy_pred": 91.10492869417067, "activation_energy_ref": 85.94517954817275, "activation_energy_abs_error": 5.159749145997921, "enthalpy_of_reaction_pred": 95.27114098152379, "enthalpy_of_reaction_ref": 75.10885519508156, "enthalpy_of_reaction_abs_error": 20.162285786442226 }, "011554": { "activation_energy_pred": 92.57999304455006, "activation_energy_ref": 62.52732489997288, "activation_energy_abs_error": 30.052668144577183, "enthalpy_of_reaction_pred": 66.68191666380153, "enthalpy_of_reaction_ref": 34.76019835565239, "enthalpy_of_reaction_abs_error": 31.92171830814914 }, "009799": { "activation_energy_pred": 105.68667169983382, "activation_energy_ref": 77.44927236298099, "activation_energy_abs_error": 28.23739933685283, "enthalpy_of_reaction_pred": 75.68994323100196, "enthalpy_of_reaction_ref": 51.13378721449408, "enthalpy_of_reaction_abs_error": 24.556156016507884 }, "002371": { "activation_energy_pred": 121.09039712979575, "activation_energy_ref": 87.41629450756591, "activation_energy_abs_error": 33.67410262222984, "enthalpy_of_reaction_pred": 106.9928355521115, "enthalpy_of_reaction_ref": 86.41478352504782, "enthalpy_of_reaction_abs_error": 20.578052027063677 }, "007603": { "activation_energy_pred": 95.9354829408112, "activation_energy_ref": 79.71838726350688, "activation_energy_abs_error": 16.217095677304314, "enthalpy_of_reaction_pred": -3.1753293649526313, "enthalpy_of_reaction_ref": -2.1330291221674997, "enthalpy_of_reaction_abs_error": 1.0423002427851316 }, "011766": { "activation_energy_pred": 147.66407550306758, "activation_energy_ref": 121.2240944725927, "activation_energy_abs_error": 26.439981030474883, "enthalpy_of_reaction_pred": 17.475571540388046, "enthalpy_of_reaction_ref": 21.225987667188747, "enthalpy_of_reaction_abs_error": 3.750416126800701 }, "005154": { "activation_energy_pred": 111.75582959951134, "activation_energy_ref": 88.44297991428175, "activation_energy_abs_error": 23.312849685229594, "enthalpy_of_reaction_pred": 29.039625646051718, "enthalpy_of_reaction_ref": 27.6737796816451, "enthalpy_of_reaction_abs_error": 1.365845964406617 }, "004086": { "activation_energy_pred": 123.31988370514591, "activation_energy_ref": 99.59170777676627, "activation_energy_abs_error": 23.728175928379642, "enthalpy_of_reaction_pred": 47.76506087265443, "enthalpy_of_reaction_ref": 49.46238523183274, "enthalpy_of_reaction_abs_error": 1.6973243591783103 }, "005968": { "activation_energy_pred": 110.53974601294613, "activation_energy_ref": 77.96639185742242, "activation_energy_abs_error": 32.5733541555237, "enthalpy_of_reaction_pred": 17.137770544126397, "enthalpy_of_reaction_ref": 18.360890331619885, "enthalpy_of_reaction_abs_error": 1.2231197874934878 }, "000426": { "activation_energy_pred": 117.16064553984324, "activation_energy_ref": 90.13393226760672, "activation_energy_abs_error": 27.02671327223652, "enthalpy_of_reaction_pred": 92.14085174939828, "enthalpy_of_reaction_ref": 77.89492587282439, "enthalpy_of_reaction_abs_error": 14.245925876573892 }, "002715": { "activation_energy_pred": 104.49310817971127, "activation_energy_ref": 88.75980115294806, "activation_energy_abs_error": 15.733307026763214, "enthalpy_of_reaction_pred": 101.11509821700747, "enthalpy_of_reaction_ref": 62.77590473685996, "enthalpy_of_reaction_abs_error": 38.339193480147514 }, "011302": { "activation_energy_pred": 74.0684984489344, "activation_energy_ref": 60.10064764734125, "activation_energy_abs_error": 13.967850801593158, "enthalpy_of_reaction_pred": 52.04387349207536, "enthalpy_of_reaction_ref": 45.27461839246098, "enthalpy_of_reaction_abs_error": 6.769255099614384 }, "007267": { "activation_energy_pred": 103.54726539013791, "activation_energy_ref": 84.24244394782, "activation_energy_abs_error": 19.304821442317916, "enthalpy_of_reaction_pred": 80.95963877285249, "enthalpy_of_reaction_ref": 74.77091870261938, "enthalpy_of_reaction_abs_error": 6.188720070233103 }, "005530": { "activation_energy_pred": 88.44756085681729, "activation_energy_ref": 68.23065356959705, "activation_energy_abs_error": 20.216907287220238, "enthalpy_of_reaction_pred": 70.45402778880089, "enthalpy_of_reaction_ref": 53.525818980066106, "enthalpy_of_reaction_abs_error": 16.92820880873478 }, "000042": { "activation_energy_pred": 81.9280016288103, "activation_energy_ref": 55.687847823952325, "activation_energy_abs_error": 26.240153804857982, "enthalpy_of_reaction_pred": 21.01122196801589, "enthalpy_of_reaction_ref": 21.339059912919765, "enthalpy_of_reaction_abs_error": 0.32783794490387663 }, "001190": { "activation_energy_pred": 139.354170994804, "activation_energy_ref": 113.81824600306572, "activation_energy_abs_error": 25.535924991738284, "enthalpy_of_reaction_pred": 58.259411823470145, "enthalpy_of_reaction_ref": 28.85746249364456, "enthalpy_of_reaction_abs_error": 29.401949329825584 }, "005702": { "activation_energy_pred": 71.37735051196069, "activation_energy_ref": 61.67766718851635, "activation_energy_abs_error": 9.699683323444333, "enthalpy_of_reaction_pred": 57.60632989733131, "enthalpy_of_reaction_ref": 44.91520005516941, "enthalpy_of_reaction_abs_error": 12.6911298421619 }, "000270": { "activation_energy_pred": 92.0057313508878, "activation_energy_ref": 70.27706724844757, "activation_energy_abs_error": 21.728664102440234, "enthalpy_of_reaction_pred": -28.420323819562327, "enthalpy_of_reaction_ref": -28.6884709354199, "enthalpy_of_reaction_abs_error": 0.2681471158575732 }, "002527": { "activation_energy_pred": 78.48243146686582, "activation_energy_ref": 62.39500951208174, "activation_energy_abs_error": 16.087421954784077, "enthalpy_of_reaction_pred": 66.36663573395344, "enthalpy_of_reaction_ref": 50.56847022508737, "enthalpy_of_reaction_abs_error": 15.798165508866077 }, "007869": { "activation_energy_pred": 80.62183777656173, "activation_energy_ref": 61.696047003089916, "activation_energy_abs_error": 18.925790773471817, "enthalpy_of_reaction_pred": 50.06210764730349, "enthalpy_of_reaction_ref": 43.42747090457124, "enthalpy_of_reaction_abs_error": 6.634636742732255 }, "006187": { "activation_energy_pred": 105.61911150059314, "activation_energy_ref": 80.70315372108598, "activation_energy_abs_error": 24.915957779507153, "enthalpy_of_reaction_pred": 90.93602819603984, "enthalpy_of_reaction_ref": 77.9183778463339, "enthalpy_of_reaction_abs_error": 13.017650349705946 }, "011130": { "activation_energy_pred": 132.1139696414175, "activation_energy_ref": 121.07680645823712, "activation_energy_abs_error": 11.037163183180382, "enthalpy_of_reaction_pred": 109.45878282489139, "enthalpy_of_reaction_ref": 114.52192054330953, "enthalpy_of_reaction_abs_error": 5.063137718418147 }, "008821": { "activation_energy_pred": 110.75368664390408, "activation_energy_ref": 112.731382502825, "activation_energy_abs_error": 1.9776958589209244, "enthalpy_of_reaction_pred": 62.65082477495889, "enthalpy_of_reaction_ref": 63.865340335672954, "enthalpy_of_reaction_abs_error": 1.2145155607140623 }, "007055": { "activation_energy_pred": 130.2110240290931, "activation_energy_ref": 101.23371458123438, "activation_energy_abs_error": 28.977309447858715, "enthalpy_of_reaction_pred": 61.096940192132024, "enthalpy_of_reaction_ref": 56.03557785641169, "enthalpy_of_reaction_abs_error": 5.061362335720332 }, "004871": { "activation_energy_pred": 90.19286600424675, "activation_energy_ref": 84.24737083827495, "activation_energy_abs_error": 5.945495165971806, "enthalpy_of_reaction_pred": 21.056262100872118, "enthalpy_of_reaction_ref": 19.65915731069981, "enthalpy_of_reaction_abs_error": 1.3971047901723068 }, "008680": { "activation_energy_pred": 126.04481174173998, "activation_energy_ref": 126.5781372000638, "activation_energy_abs_error": 0.5333254583238158, "enthalpy_of_reaction_pred": 74.5639399101201, "enthalpy_of_reaction_ref": 73.14608620427316, "enthalpy_of_reaction_abs_error": 1.4178537058469374 }, "003268": { "activation_energy_pred": 116.89040474282228, "activation_energy_ref": 116.34567604764015, "activation_energy_abs_error": 0.5447286951821297, "enthalpy_of_reaction_pred": 2.319566841062624, "enthalpy_of_reaction_ref": 2.8805312442127615, "enthalpy_of_reaction_abs_error": 0.5609644031501375 }, "009752": { "activation_energy_pred": 89.20198308184627, "activation_energy_ref": 75.091099375888, "activation_energy_abs_error": 14.110883705958258, "enthalpy_of_reaction_pred": 14.277722109021852, "enthalpy_of_reaction_ref": 13.577294608869124, "enthalpy_of_reaction_abs_error": 0.7004275001527276 }, "009560": { "activation_energy_pred": 97.81590848675114, "activation_energy_ref": 107.648806450743, "activation_energy_abs_error": 9.832897963991854, "enthalpy_of_reaction_pred": 66.41167586678057, "enthalpy_of_reaction_ref": 66.05995580813033, "enthalpy_of_reaction_abs_error": 0.351720058650244 }, "002188": { "activation_energy_pred": 104.65074864460621, "activation_energy_ref": 91.50229493895313, "activation_energy_abs_error": 13.148453705653083, "enthalpy_of_reaction_pred": 26.64123857251252, "enthalpy_of_reaction_ref": 26.802094819722697, "enthalpy_of_reaction_abs_error": 0.16085624721017666 }, "003866": { "activation_energy_pred": 92.53495291169384, "activation_energy_ref": 63.96378847362939, "activation_energy_abs_error": 28.571164438064443, "enthalpy_of_reaction_pred": 81.3199598355277, "enthalpy_of_reaction_ref": 44.108959346136544, "enthalpy_of_reaction_abs_error": 37.211000489391154 }, "006528": { "activation_energy_pred": 90.9585482624534, "activation_energy_ref": 89.63198871273198, "activation_energy_abs_error": 1.3265595497214235, "enthalpy_of_reaction_pred": 90.75586766470224, "enthalpy_of_reaction_ref": 73.11285286446218, "enthalpy_of_reaction_abs_error": 17.643014800240053 }, "006970": { "activation_energy_pred": 98.02984911770909, "activation_energy_ref": 62.801425358018605, "activation_energy_abs_error": 35.228423759690486, "enthalpy_of_reaction_pred": 22.047145023243502, "enthalpy_of_reaction_ref": 21.59544715966331, "enthalpy_of_reaction_abs_error": 0.45169786358019337 }, "009104": { "activation_energy_pred": 96.97140599606792, "activation_energy_ref": 64.8029923796712, "activation_energy_abs_error": 32.16841361639672, "enthalpy_of_reaction_pred": 67.89800025039585, "enthalpy_of_reaction_ref": 36.08925665868446, "enthalpy_of_reaction_abs_error": 31.80874359171139 }, "010815": { "activation_energy_pred": 103.22072442708304, "activation_energy_ref": 71.4761791373603, "activation_energy_abs_error": 31.744545289722737, "enthalpy_of_reaction_pred": 85.72263282028143, "enthalpy_of_reaction_ref": 68.406505500403, "enthalpy_of_reaction_abs_error": 17.316127319878433 }, "009938": { "activation_energy_pred": 118.14026842900785, "activation_energy_ref": 84.57458884184598, "activation_energy_abs_error": 33.56567958716187, "enthalpy_of_reaction_pred": -0.4053611955314409, "enthalpy_of_reaction_ref": 0.33057687344262376, "enthalpy_of_reaction_abs_error": 0.7359380689740647 }, "010029": { "activation_energy_pred": 86.67973564300337, "activation_energy_ref": 80.2157638046483, "activation_energy_abs_error": 6.463971838355064, "enthalpy_of_reaction_pred": 63.97950869362103, "enthalpy_of_reaction_ref": 66.3341527771554, "enthalpy_of_reaction_abs_error": 2.3546440835343674 }, "001369": { "activation_energy_pred": 95.91296287439764, "activation_energy_ref": 98.92493330224534, "activation_energy_abs_error": 3.0119704278477, "enthalpy_of_reaction_pred": 21.95706475758925, "enthalpy_of_reaction_ref": 24.529080136184348, "enthalpy_of_reaction_abs_error": 2.572015378595097 }, "004429": { "activation_energy_pred": 119.04107108575408, "activation_energy_ref": 127.69461895813583, "activation_energy_abs_error": 8.65354787238175, "enthalpy_of_reaction_pred": 48.62082339654444, "enthalpy_of_reaction_ref": 49.48458701814525, "enthalpy_of_reaction_abs_error": 0.8637636216008104 }, "001967": { "activation_energy_pred": 114.01909627451096, "activation_energy_ref": 79.3548681519751, "activation_energy_abs_error": 34.66422812253586, "enthalpy_of_reaction_pred": 13.399439518718282, "enthalpy_of_reaction_ref": 10.362058859609533, "enthalpy_of_reaction_abs_error": 3.0373806591087487 }, "000089": { "activation_energy_pred": 165.78146893635858, "activation_energy_ref": 102.18402549889288, "activation_energy_abs_error": 63.5974434374657, "enthalpy_of_reaction_pred": 159.03670904415776, "enthalpy_of_reaction_ref": 97.62375856997096, "enthalpy_of_reaction_abs_error": 61.4129504741868 }, "009336": { "activation_energy_pred": 115.32526012675953, "activation_energy_ref": 104.93821813177783, "activation_energy_abs_error": 10.3870419949817, "enthalpy_of_reaction_pred": 49.296425389067736, "enthalpy_of_reaction_ref": 48.32099561553332, "enthalpy_of_reaction_abs_error": 0.9754297735344153 }, "006984": { "activation_energy_pred": 124.67108769025072, "activation_energy_ref": 99.03945911093615, "activation_energy_abs_error": 25.631628579314565, "enthalpy_of_reaction_pred": 43.553808452474186, "enthalpy_of_reaction_ref": 44.79868755154894, "enthalpy_of_reaction_abs_error": 1.2448790990747511 }, "011933": { "activation_energy_pred": 104.80838910955936, "activation_energy_ref": 92.79451046782196, "activation_energy_abs_error": 12.013878641737392, "enthalpy_of_reaction_pred": 89.76498474230175, "enthalpy_of_reaction_ref": 82.43743685708614, "enthalpy_of_reaction_abs_error": 7.327547885215608 }, "002518": { "activation_energy_pred": 124.60352749098092, "activation_energy_ref": 129.62282974849222, "activation_energy_abs_error": 5.019302257511299, "enthalpy_of_reaction_pred": 64.13714915857418, "enthalpy_of_reaction_ref": 62.95649656030582, "enthalpy_of_reaction_abs_error": 1.1806525982683524 }, "008022": { "activation_energy_pred": 73.77573758549988, "activation_energy_ref": 75.87202823616099, "activation_energy_abs_error": 2.0962906506611034, "enthalpy_of_reaction_pred": 43.98168971441919, "enthalpy_of_reaction_ref": 54.1532550752745, "enthalpy_of_reaction_abs_error": 10.171565360855311 }, "007856": { "activation_energy_pred": 63.7543080294563, "activation_energy_ref": 63.01011410536012, "activation_energy_abs_error": 0.7441939240961801, "enthalpy_of_reaction_pred": 42.38276499873609, "enthalpy_of_reaction_ref": 40.57704712453415, "enthalpy_of_reaction_abs_error": 1.805717874201946 }, "000841": { "activation_energy_pred": 88.3800006575766, "activation_energy_ref": 68.75648829183774, "activation_energy_abs_error": 19.62351236573886, "enthalpy_of_reaction_pred": 15.49380569558707, "enthalpy_of_reaction_ref": 16.349450201785658, "enthalpy_of_reaction_abs_error": 0.8556445061985869 }, "001993": { "activation_energy_pred": 92.08455158336437, "activation_energy_ref": 92.70853935123887, "activation_energy_abs_error": 0.6239877678744961, "enthalpy_of_reaction_pred": -10.26915028662188, "enthalpy_of_reaction_ref": -7.274717443011468, "enthalpy_of_reaction_abs_error": 2.9944328436104115 }, "008210": { "activation_energy_pred": 102.80410319834482, "activation_energy_ref": 91.60221308059408, "activation_energy_abs_error": 11.201890117750736, "enthalpy_of_reaction_pred": 92.69259337664698, "enthalpy_of_reaction_ref": 78.14932510693325, "enthalpy_of_reaction_abs_error": 14.543268269713735 }, "007258": { "activation_energy_pred": 91.22878905947437, "activation_energy_ref": 71.60195895144716, "activation_energy_abs_error": 19.626830108027207, "enthalpy_of_reaction_pred": 64.02454882647726, "enthalpy_of_reaction_ref": 25.63883618527325, "enthalpy_of_reaction_abs_error": 38.38571264120401 }, "005957": { "activation_energy_pred": 100.21429556026123, "activation_energy_ref": 74.71916755891289, "activation_energy_abs_error": 25.49512800134835, "enthalpy_of_reaction_pred": 20.358140041906154, "enthalpy_of_reaction_ref": 20.18769703793805, "enthalpy_of_reaction_abs_error": 0.17044300396810286 }, "000419": { "activation_energy_pred": 121.00031686411239, "activation_energy_ref": 102.32844064949313, "activation_energy_abs_error": 18.67187621461926, "enthalpy_of_reaction_pred": 106.72259475506144, "enthalpy_of_reaction_ref": 98.33226631351863, "enthalpy_of_reaction_abs_error": 8.390328441542806 }, "004885": { "activation_energy_pred": 97.57944778935052, "activation_energy_ref": 85.10553958587116, "activation_energy_abs_error": 12.473908203479368, "enthalpy_of_reaction_pred": 73.10013559294748, "enthalpy_of_reaction_ref": 49.205007963377284, "enthalpy_of_reaction_abs_error": 23.895127629570197 }, "008674": { "activation_energy_pred": 147.75415576872183, "activation_energy_ref": 120.7444179650629, "activation_energy_abs_error": 27.009737803658936, "enthalpy_of_reaction_pred": 31.888414047920378, "enthalpy_of_reaction_ref": 33.959104479145026, "enthalpy_of_reaction_abs_error": 2.070690431224648 }, "011759": { "activation_energy_pred": 88.30118042512913, "activation_energy_ref": 83.27407883026171, "activation_energy_abs_error": 5.027101594867418, "enthalpy_of_reaction_pred": 83.50440627807984, "enthalpy_of_reaction_ref": 58.15299906153814, "enthalpy_of_reaction_abs_error": 25.351407216541702 }, "008446": { "activation_energy_pred": 136.76436335672042, "activation_energy_ref": 92.57421304660966, "activation_energy_abs_error": 44.190150310110766, "enthalpy_of_reaction_pred": 18.061093267257093, "enthalpy_of_reaction_ref": 18.177043240197236, "enthalpy_of_reaction_abs_error": 0.1159499729401432 }, "009594": { "activation_energy_pred": 86.34193464674172, "activation_energy_ref": 91.91777183301747, "activation_energy_abs_error": 5.5758371862757485, "enthalpy_of_reaction_pred": 68.32588151231175, "enthalpy_of_reaction_ref": 72.75648271711543, "enthalpy_of_reaction_abs_error": 4.430601204803679 }, "003892": { "activation_energy_pred": 73.68565731981653, "activation_energy_ref": 67.01001026266022, "activation_energy_abs_error": 6.675647057156311, "enthalpy_of_reaction_pred": 23.274488643015502, "enthalpy_of_reaction_ref": 26.03113871612004, "enthalpy_of_reaction_abs_error": 2.756650073104538 }, "002940": { "activation_energy_pred": 93.39071543558384, "activation_energy_ref": 67.41639084249618, "activation_energy_abs_error": 25.97432459308766, "enthalpy_of_reaction_pred": 91.10492869417067, "enthalpy_of_reaction_ref": 56.05683712364407, "enthalpy_of_reaction_abs_error": 35.048091570526594 }, "005359": { "activation_energy_pred": 74.27117904668557, "activation_energy_ref": 63.74289460477303, "activation_energy_abs_error": 10.528284441912547, "enthalpy_of_reaction_pred": -13.084158588870196, "enthalpy_of_reaction_ref": -11.727318120043492, "enthalpy_of_reaction_abs_error": 1.3568404688267037 }, "005108": { "activation_energy_pred": 66.65939659738797, "activation_energy_ref": 52.63511863647727, "activation_energy_abs_error": 14.024277960910695, "enthalpy_of_reaction_pred": 3.9410116231592838, "enthalpy_of_reaction_ref": 4.465120306354947, "enthalpy_of_reaction_abs_error": 0.5241086831956636 }, "005934": { "activation_energy_pred": 79.09047326014843, "activation_energy_ref": 75.10046194237657, "activation_energy_abs_error": 3.9900113177718595, "enthalpy_of_reaction_pred": 25.898076380748535, "enthalpy_of_reaction_ref": 26.434099808713654, "enthalpy_of_reaction_abs_error": 0.5360234279651195 }, "008617": { "activation_energy_pred": 101.56549954533693, "activation_energy_ref": 120.56169399002101, "activation_energy_abs_error": 18.99619444468408, "enthalpy_of_reaction_pred": 38.44175337557681, "enthalpy_of_reaction_ref": 38.138795522856526, "enthalpy_of_reaction_abs_error": 0.30295785272028297 }, "008425": { "activation_energy_pred": 110.84376690958743, "activation_energy_ref": 123.85521957543097, "activation_energy_abs_error": 13.011452665843535, "enthalpy_of_reaction_pred": 108.70436059986241, "enthalpy_of_reaction_ref": 98.6405181576556, "enthalpy_of_reaction_abs_error": 10.063842442206806 }, "011508": { "activation_energy_pred": 68.10068084814702, "activation_energy_ref": 75.39145087604993, "activation_energy_abs_error": 7.290770027902909, "enthalpy_of_reaction_pred": 33.59993909570039, "enthalpy_of_reaction_ref": 27.485479469323764, "enthalpy_of_reaction_abs_error": 6.114459626376629 }, "002923": { "activation_energy_pred": 123.22980343952077, "activation_energy_ref": 87.10151066651451, "activation_energy_abs_error": 36.12829277300625, "enthalpy_of_reaction_pred": 17.261630909430096, "enthalpy_of_reaction_ref": 18.274122842849465, "enthalpy_of_reaction_abs_error": 1.0124919334193692 }, "000648": { "activation_energy_pred": 85.56499235535739, "activation_energy_ref": 81.80214792035986, "activation_energy_abs_error": 3.7628444349975325, "enthalpy_of_reaction_pred": 78.22345070305164, "enthalpy_of_reaction_ref": 74.63801778567722, "enthalpy_of_reaction_abs_error": 3.585432917374419 }, "008041": { "activation_energy_pred": 80.44167724522413, "activation_energy_ref": 53.107200836384436, "activation_energy_abs_error": 27.33447640883969, "enthalpy_of_reaction_pred": 18.984415990387788, "enthalpy_of_reaction_ref": 17.638071168330498, "enthalpy_of_reaction_abs_error": 1.34634482205729 }, "010882": { "activation_energy_pred": 84.08992800494889, "activation_energy_ref": 66.823043194192, "activation_energy_abs_error": 17.266884810756892, "enthalpy_of_reaction_pred": -8.354944641090697, "enthalpy_of_reaction_ref": -6.40560562085011, "enthalpy_of_reaction_abs_error": 1.9493390202405863 }, "007835": { "activation_energy_pred": 136.76436335672042, "activation_energy_ref": 109.62687343169819, "activation_energy_abs_error": 27.137489925022237, "enthalpy_of_reaction_pred": 11.034832544828532, "enthalpy_of_reaction_ref": 9.744317659846274, "enthalpy_of_reaction_abs_error": 1.290514884982258 }, "011950": { "activation_energy_pred": 103.97514665208291, "activation_energy_ref": 91.17699134119903, "activation_energy_abs_error": 12.798155310883885, "enthalpy_of_reaction_pred": 8.03966371124261, "enthalpy_of_reaction_ref": 9.083778307569446, "enthalpy_of_reaction_abs_error": 1.0441145963268355 }, "009193": { "activation_energy_pred": 134.0844754529826, "activation_energy_ref": 93.58125747030135, "activation_energy_abs_error": 40.503217982681235, "enthalpy_of_reaction_pred": 48.50822306444752, "enthalpy_of_reaction_ref": 40.19678072701208, "enthalpy_of_reaction_abs_error": 8.311442337435437 }, "007009": { "activation_energy_pred": 74.63150010936079, "activation_energy_ref": 55.05345227237558, "activation_energy_abs_error": 19.578047836985206, "enthalpy_of_reaction_pred": 13.151718788139988, "enthalpy_of_reaction_ref": 14.494283331354382, "enthalpy_of_reaction_abs_error": 1.3425645432143938 }, "000822": { "activation_energy_pred": 130.12094376343885, "activation_energy_ref": 118.21328806201927, "activation_energy_abs_error": 11.907655701419571, "enthalpy_of_reaction_pred": 51.64977232977981, "enthalpy_of_reaction_ref": 56.704821894381894, "enthalpy_of_reaction_abs_error": 5.055049564602086 }, "008273": { "activation_energy_pred": 92.1295917161915, "activation_energy_ref": 98.5585189248959, "activation_energy_abs_error": 6.428927208704408, "enthalpy_of_reaction_pred": 4.323852752248058, "enthalpy_of_reaction_ref": 3.9562754025973845, "enthalpy_of_reaction_abs_error": 0.36757734965067357 }, "002749": { "activation_energy_pred": 71.65885134221753, "activation_energy_ref": 68.33454943090328, "activation_energy_abs_error": 3.324301911314251, "enthalpy_of_reaction_pred": 62.256723612663336, "enthalpy_of_reaction_ref": 55.83592493145261, "enthalpy_of_reaction_abs_error": 6.4207986812107265 }, "010876": { "activation_energy_pred": 84.74300993108773, "activation_energy_ref": 58.74220790847903, "activation_energy_abs_error": 26.000802022608696, "enthalpy_of_reaction_pred": 42.06748406888801, "enthalpy_of_reaction_ref": 10.387688918330241, "enthalpy_of_reaction_abs_error": 31.679795150557766 }, "006913": { "activation_energy_pred": 141.8764184336178, "activation_energy_ref": 123.88599690599949, "activation_energy_abs_error": 17.99042152761831, "enthalpy_of_reaction_pred": 101.29525874831597, "enthalpy_of_reaction_ref": 72.66021009164979, "enthalpy_of_reaction_abs_error": 28.635048656666186 }, "009167": { "activation_energy_pred": 110.01052445211099, "activation_energy_ref": 81.64937095536152, "activation_energy_abs_error": 28.361153496749466, "enthalpy_of_reaction_pred": 41.909843603963964, "enthalpy_of_reaction_ref": 44.4445687198895, "enthalpy_of_reaction_abs_error": 2.5347251159255393 }, "008889": { "activation_energy_pred": 65.73607387425727, "activation_energy_ref": 77.8743579328293, "activation_energy_abs_error": 12.138284058572026, "enthalpy_of_reaction_pred": 79.540874588507, "enthalpy_of_reaction_ref": 54.91236875773757, "enthalpy_of_reaction_abs_error": 24.628505830769427 }, "011198": { "activation_energy_pred": 82.53604342212202, "activation_energy_ref": 51.96329095389228, "activation_energy_abs_error": 30.572752468229737, "enthalpy_of_reaction_pred": 62.89854550559539, "enthalpy_of_reaction_ref": 29.754950669710524, "enthalpy_of_reaction_abs_error": 33.14359483588487 }, "004678": { "activation_energy_pred": 99.04325210652314, "activation_energy_ref": 75.98565363156376, "activation_energy_abs_error": 23.057598474959377, "enthalpy_of_reaction_pred": 17.002650145615917, "enthalpy_of_reaction_ref": 17.05250501370756, "enthalpy_of_reaction_abs_error": 0.04985486809164286 }, "005598": { "activation_energy_pred": 72.39075350077474, "activation_energy_ref": 45.87738232212723, "activation_energy_abs_error": 26.513371178647503, "enthalpy_of_reaction_pred": 3.0514689996198285, "enthalpy_of_reaction_ref": 3.426870151539333, "enthalpy_of_reaction_abs_error": 0.3754011519195046 }, "001904": { "activation_energy_pred": 97.89472871919861, "activation_energy_ref": 95.53032033683849, "activation_energy_abs_error": 2.364408382360125, "enthalpy_of_reaction_pred": 3.884711457125377, "enthalpy_of_reaction_ref": 3.201574241044, "enthalpy_of_reaction_abs_error": 0.6831372160813771 }, "001138": { "activation_energy_pred": 107.2968564487237, "activation_energy_ref": 93.96204200232751, "activation_energy_abs_error": 13.334814446396194, "enthalpy_of_reaction_pred": 110.31454534875229, "enthalpy_of_reaction_ref": 65.74319198651938, "enthalpy_of_reaction_abs_error": 44.57135336223291 }, "008287": { "activation_energy_pred": 145.47962906051544, "activation_energy_ref": 122.68415397050558, "activation_energy_abs_error": 22.79547509000986, "enthalpy_of_reaction_pred": 34.275541088252794, "enthalpy_of_reaction_ref": 36.39042523896205, "enthalpy_of_reaction_abs_error": 2.1148841507092584 }, "009355": { "activation_energy_pred": 61.54734152049059, "activation_energy_ref": 48.04736353052431, "activation_energy_abs_error": 13.499977989966283, "enthalpy_of_reaction_pred": 27.271800432237796, "enthalpy_of_reaction_ref": 24.25355203138315, "enthalpy_of_reaction_abs_error": 3.0182484008546453 }, "010278": { "activation_energy_pred": 75.01434123847866, "activation_energy_ref": 67.92886908887886, "activation_energy_abs_error": 7.085472149599809, "enthalpy_of_reaction_pred": -6.643419593339786, "enthalpy_of_reaction_ref": -6.494865702668903, "enthalpy_of_reaction_abs_error": 0.14855389067088254 }, "004812": { "activation_energy_pred": 104.290427581931, "activation_energy_ref": 119.24409921787446, "activation_energy_abs_error": 14.953671635943465, "enthalpy_of_reaction_pred": -9.773708825436188, "enthalpy_of_reaction_ref": -3.110042512184009, "enthalpy_of_reaction_abs_error": 6.663666313252179 }, "009731": { "activation_energy_pred": 63.28138663468417, "activation_energy_ref": 60.26558938506059, "activation_energy_abs_error": 3.0157972496235743, "enthalpy_of_reaction_pred": -20.493260440416634, "enthalpy_of_reaction_ref": -24.102431314822752, "enthalpy_of_reaction_abs_error": 3.609170874406118 }, "006779": { "activation_energy_pred": 91.16122886023368, "activation_energy_ref": 68.8093628656934, "activation_energy_abs_error": 22.351865994540276, "enthalpy_of_reaction_pred": 111.85716989840148, "enthalpy_of_reaction_ref": 58.32734471865115, "enthalpy_of_reaction_abs_error": 53.52982517975033 }, "009503": { "activation_energy_pred": 105.97943256329745, "activation_energy_ref": 84.70982672949322, "activation_energy_abs_error": 21.269605833804235, "enthalpy_of_reaction_pred": 83.93228754002484, "enthalpy_of_reaction_ref": 64.1922206764284, "enthalpy_of_reaction_abs_error": 19.74006686359644 }, "003039": { "activation_energy_pred": 123.95044556487119, "activation_energy_ref": 134.67592697538203, "activation_energy_abs_error": 10.725481410510838, "enthalpy_of_reaction_pred": 94.35907829157077, "enthalpy_of_reaction_ref": 95.91879004001385, "enthalpy_of_reaction_abs_error": 1.5597117484430782 }, "003805": { "activation_energy_pred": 101.10383818377159, "activation_energy_ref": 69.36843017471256, "activation_energy_abs_error": 31.73540800905903, "enthalpy_of_reaction_pred": 85.11459102696972, "enthalpy_of_reaction_ref": 60.941227807081304, "enthalpy_of_reaction_abs_error": 24.173363219888415 }, "007499": { "activation_energy_pred": 105.01106970731053, "activation_energy_ref": 78.24393458140548, "activation_energy_abs_error": 26.767135125905043, "enthalpy_of_reaction_pred": 47.56238027487416, "enthalpy_of_reaction_ref": 32.8481036395533, "enthalpy_of_reaction_abs_error": 14.714276635320857 }, "002776": { "activation_energy_pred": 69.5870052317332, "activation_energy_ref": 48.87582616900909, "activation_energy_abs_error": 20.711179062724113, "enthalpy_of_reaction_pred": 38.498053541610716, "enthalpy_of_reaction_ref": 40.630071108433185, "enthalpy_of_reaction_abs_error": 2.1320175668224692 }, "007204": { "activation_energy_pred": 51.68355242940015, "activation_energy_ref": 53.35738621899509, "activation_energy_abs_error": 1.6738337895949371, "enthalpy_of_reaction_pred": -4.751734014193062, "enthalpy_of_reaction_ref": -2.538852975645568, "enthalpy_of_reaction_abs_error": 2.2128810385474935 }, "011361": { "activation_energy_pred": 102.89418346399907, "activation_energy_ref": 122.690041640657, "activation_energy_abs_error": 19.79585817665793, "enthalpy_of_reaction_pred": 37.5859908516868, "enthalpy_of_reaction_ref": 39.95497774114483, "enthalpy_of_reaction_abs_error": 2.3689868894580286 }, "005553": { "activation_energy_pred": 85.03577079452225, "activation_energy_ref": 80.75998354979674, "activation_energy_abs_error": 4.275787244725507, "enthalpy_of_reaction_pred": 29.929168269591173, "enthalpy_of_reaction_ref": 25.1735529875441, "enthalpy_of_reaction_abs_error": 4.755615282047074 }, "004481": { "activation_energy_pred": 66.09639493693248, "activation_energy_ref": 132.1476920871355, "activation_energy_abs_error": 66.05129715020303, "enthalpy_of_reaction_pred": 73.392896456382, "enthalpy_of_reaction_ref": 76.08533206454013, "enthalpy_of_reaction_abs_error": 2.692435608158121 }, "000021": { "activation_energy_pred": 72.42453360039508, "activation_energy_ref": 81.71778504774556, "activation_energy_abs_error": 9.293251447350485, "enthalpy_of_reaction_pred": 46.48141708681942, "enthalpy_of_reaction_ref": 71.54732672369573, "enthalpy_of_reaction_abs_error": 25.065909636876313 }, "005761": { "activation_energy_pred": 112.71293242226238, "activation_energy_ref": 98.04291907005245, "activation_energy_abs_error": 14.670013352209935, "enthalpy_of_reaction_pred": 72.51461386607843, "enthalpy_of_reaction_ref": 69.97746919890051, "enthalpy_of_reaction_abs_error": 2.5371446671779267 }, "000213": { "activation_energy_pred": 78.21219066984486, "activation_energy_ref": 44.15987822401803, "activation_energy_abs_error": 34.05231244582683, "enthalpy_of_reaction_pred": 11.372633541119285, "enthalpy_of_reaction_ref": 11.47438750913716, "enthalpy_of_reaction_abs_error": 0.10175396801787429 }, "003496": { "activation_energy_pred": 94.8319996863429, "activation_energy_ref": 78.75709430294228, "activation_energy_abs_error": 16.07490538340062, "enthalpy_of_reaction_pred": -12.453596729174023, "enthalpy_of_reaction_ref": -12.729014155193, "enthalpy_of_reaction_abs_error": 0.2754174260189757 }, "002544": { "activation_energy_pred": 73.87707788436092, "activation_energy_ref": 66.74833844506065, "activation_energy_abs_error": 7.128739439300261, "enthalpy_of_reaction_pred": 26.359737742313882, "enthalpy_of_reaction_ref": 28.435281351354206, "enthalpy_of_reaction_abs_error": 2.0755436090403236 }, "010081": { "activation_energy_pred": 94.04379736172268, "activation_energy_ref": 77.22092644279473, "activation_energy_abs_error": 16.822870918927947, "enthalpy_of_reaction_pred": -7.071300855255686, "enthalpy_of_reaction_ref": -6.748887489869958, "enthalpy_of_reaction_abs_error": 0.32241336538572796 }, "008842": { "activation_energy_pred": 103.02930386250955, "activation_energy_ref": 75.24920966924401, "activation_energy_abs_error": 27.78009419326554, "enthalpy_of_reaction_pred": 52.40419455477968, "enthalpy_of_reaction_ref": 31.534246878465638, "enthalpy_of_reaction_abs_error": 20.86994767631404 }, "007036": { "activation_energy_pred": 103.59230552296503, "activation_energy_ref": 95.99889431966585, "activation_energy_abs_error": 7.593411203299183, "enthalpy_of_reaction_pred": -3.1528092985390685, "enthalpy_of_reaction_ref": -1.9599545481905807, "enthalpy_of_reaction_abs_error": 1.1928547503484879 }, "009990": { "activation_energy_pred": 115.19013972824905, "activation_energy_ref": 91.00871332391398, "activation_energy_abs_error": 24.18142640433507, "enthalpy_of_reaction_pred": 84.2700885362865, "enthalpy_of_reaction_ref": 67.72138710485888, "enthalpy_of_reaction_abs_error": 16.548701431427617 }, "011153": { "activation_energy_pred": 104.78586904311669, "activation_energy_ref": 74.6526235701458, "activation_energy_abs_error": 30.133245472970884, "enthalpy_of_reaction_pred": 12.363516463490669, "enthalpy_of_reaction_ref": 8.040891799057135, "enthalpy_of_reaction_abs_error": 4.322624664433533 }, "005305": { "activation_energy_pred": 94.80947961992933, "activation_energy_ref": 95.67831059699529, "activation_energy_abs_error": 0.8688309770659544, "enthalpy_of_reaction_pred": 83.70708687583101, "enthalpy_of_reaction_ref": 71.2564279003418, "enthalpy_of_reaction_abs_error": 12.450658975489205 }, "000677": { "activation_energy_pred": 128.51075901451986, "activation_energy_ref": 116.95462960505392, "activation_energy_abs_error": 11.556129409465939, "enthalpy_of_reaction_pred": 99.1333323722065, "enthalpy_of_reaction_ref": 67.44008823490003, "enthalpy_of_reaction_abs_error": 31.693244137306465 }, "002120": { "activation_energy_pred": 103.09686406177934, "activation_energy_ref": 107.96094753569923, "activation_energy_abs_error": 4.864083473919891, "enthalpy_of_reaction_pred": 23.98387073521735, "enthalpy_of_reaction_ref": 26.32406370464014, "enthalpy_of_reaction_abs_error": 2.3401929694227874 }, "006580": { "activation_energy_pred": 123.77028503353358, "activation_energy_ref": 128.41335968658677, "activation_energy_abs_error": 4.643074653053191, "enthalpy_of_reaction_pred": 97.33172705877223, "enthalpy_of_reaction_ref": 87.36715643870411, "enthalpy_of_reaction_abs_error": 9.964570620068116 }, "011537": { "activation_energy_pred": 91.14996882699779, "activation_energy_ref": 84.454563728621, "activation_energy_abs_error": 6.695405098376796, "enthalpy_of_reaction_pred": 90.4068066352047, "enthalpy_of_reaction_ref": 71.48692467197543, "enthalpy_of_reaction_abs_error": 18.919881963229273 }, "007452": { "activation_energy_pred": 111.0464475073386, "activation_energy_ref": 103.06545294701937, "activation_energy_abs_error": 7.980994560319232, "enthalpy_of_reaction_pred": 37.09054939050111, "enthalpy_of_reaction_ref": 38.51544533242122, "enthalpy_of_reaction_abs_error": 1.4248959419201128 }, "002312": { "activation_energy_pred": 71.20845001382986, "activation_energy_ref": 47.921173827169696, "activation_energy_abs_error": 23.287276186660165, "enthalpy_of_reaction_pred": 12.678797393338755, "enthalpy_of_reaction_ref": 14.21648941541207, "enthalpy_of_reaction_abs_error": 1.5376920220733155 }, "008628": { "activation_energy_pred": 60.60149873094633, "activation_energy_ref": 56.69364356648293, "activation_energy_abs_error": 3.907855164463399, "enthalpy_of_reaction_pred": 20.358140041906154, "enthalpy_of_reaction_ref": 23.07052841805853, "enthalpy_of_reaction_abs_error": 2.7123883761523757 }, "011705": { "activation_energy_pred": 126.12363197421655, "activation_energy_ref": 121.29791443340946, "activation_energy_abs_error": 4.825717540807091, "enthalpy_of_reaction_pred": 41.4594422756054, "enthalpy_of_reaction_ref": 41.01273496856447, "enthalpy_of_reaction_abs_error": 0.4467073070409242 }, "007660": { "activation_energy_pred": 126.22497227310669, "activation_energy_ref": 106.91611587349325, "activation_energy_abs_error": 19.308856399613433, "enthalpy_of_reaction_pred": 15.741526426223572, "enthalpy_of_reaction_ref": 14.271540129353525, "enthalpy_of_reaction_abs_error": 1.4699862968700472 }, "005137": { "activation_energy_pred": 77.35642814595485, "activation_energy_ref": 60.34744447891717, "activation_energy_abs_error": 17.008983667037683, "enthalpy_of_reaction_pred": 63.19130636900081, "enthalpy_of_reaction_ref": 33.02075615065405, "enthalpy_of_reaction_abs_error": 30.17055021834676 }, "000445": { "activation_energy_pred": 90.21538607066032, "activation_energy_ref": 76.07266371554579, "activation_energy_abs_error": 14.142722355114529, "enthalpy_of_reaction_pred": 32.54149597405922, "enthalpy_of_reaction_ref": 24.75990653852932, "enthalpy_of_reaction_abs_error": 7.781589435529895 }, "001597": { "activation_energy_pred": 70.0824466929189, "activation_energy_ref": 52.2745065879426, "activation_energy_abs_error": 17.807940104976296, "enthalpy_of_reaction_pred": 51.86371296073776, "enthalpy_of_reaction_ref": 44.49074870912591, "enthalpy_of_reaction_abs_error": 7.372964251611847 }, "004223": { "activation_energy_pred": 100.1129552613711, "activation_energy_ref": 98.1899436559761, "activation_energy_abs_error": 1.9230116053950042, "enthalpy_of_reaction_pred": 74.45133957802318, "enthalpy_of_reaction_ref": 74.8958157991874, "enthalpy_of_reaction_abs_error": 0.4444762211642228 }, "000683": { "activation_energy_pred": 154.38631532885483, "activation_energy_ref": 123.50613324402366, "activation_energy_abs_error": 30.880182084831176, "enthalpy_of_reaction_pred": 75.20576180302305, "enthalpy_of_reaction_ref": 47.90122436048114, "enthalpy_of_reaction_abs_error": 27.304537442541914 }, "001751": { "activation_energy_pred": 104.49310817968217, "activation_energy_ref": 99.70063243608456, "activation_energy_abs_error": 4.792475743597606, "enthalpy_of_reaction_pred": 27.801021993072936, "enthalpy_of_reaction_ref": 26.967441991291707, "enthalpy_of_reaction_abs_error": 0.8335800017812289 }, "003006": { "activation_energy_pred": 77.0186271496641, "activation_energy_ref": 36.68822697998257, "activation_energy_abs_error": 40.330400169681525, "enthalpy_of_reaction_pred": 24.490572229609825, "enthalpy_of_reaction_ref": 27.169170592125738, "enthalpy_of_reaction_abs_error": 2.6785983625159133 }, "006574": { "activation_energy_pred": 162.7074798703252, "activation_energy_ref": 129.62819319727714, "activation_energy_abs_error": 33.079286673048045, "enthalpy_of_reaction_pred": 21.529183495644247, "enthalpy_of_reaction_ref": 22.58276977701462, "enthalpy_of_reaction_abs_error": 1.0535862813703716 }, "010411": { "activation_energy_pred": 118.7257901558769, "activation_energy_ref": 103.77036951677292, "activation_energy_abs_error": 14.955420639103977, "enthalpy_of_reaction_pred": 47.134499012929155, "enthalpy_of_reaction_ref": 48.58609846653417, "enthalpy_of_reaction_abs_error": 1.451599453605013 }, "003234": { "activation_energy_pred": 111.74456956630456, "activation_energy_ref": 101.5748893362761, "activation_energy_abs_error": 10.169680230028462, "enthalpy_of_reaction_pred": -3.0176889000285883, "enthalpy_of_reaction_ref": -0.8034272703516763, "enthalpy_of_reaction_abs_error": 2.214261629676912 }, "006746": { "activation_energy_pred": 78.7977123967139, "activation_energy_ref": 73.42054133064812, "activation_energy_abs_error": 5.3771710660657845, "enthalpy_of_reaction_pred": -31.145251856156392, "enthalpy_of_reaction_ref": -30.01713873934932, "enthalpy_of_reaction_abs_error": 1.1281131168070715 }, "007694": { "activation_energy_pred": 116.85662464320194, "activation_energy_ref": 75.55132785954629, "activation_energy_abs_error": 41.30529678365565, "enthalpy_of_reaction_pred": 100.28185575953103, "enthalpy_of_reaction_ref": 68.67374175810255, "enthalpy_of_reaction_abs_error": 31.608114001428476 }, "010623": { "activation_energy_pred": 100.14673536102055, "activation_energy_ref": 103.80450163828209, "activation_energy_abs_error": 3.657766277261544, "enthalpy_of_reaction_pred": 25.875556314334972, "enthalpy_of_reaction_ref": 26.826917273778236, "enthalpy_of_reaction_abs_error": 0.9513609594432637 }, "004011": { "activation_energy_pred": 105.79927203193074, "activation_energy_ref": 80.89940799216856, "activation_energy_abs_error": 24.89986403976218, "enthalpy_of_reaction_pred": -4.695433848159155, "enthalpy_of_reaction_ref": -1.943547686067177, "enthalpy_of_reaction_abs_error": 2.751886162091978 }, "001563": { "activation_energy_pred": 123.47752417009906, "activation_energy_ref": 79.55271441448713, "activation_energy_abs_error": 43.92480975561193, "enthalpy_of_reaction_pred": 75.07064140451257, "enthalpy_of_reaction_ref": 39.62724768984481, "enthalpy_of_reaction_abs_error": 35.443393714667764 }, "003650": { "activation_energy_pred": 88.81914195272839, "activation_energy_ref": 66.99697839736473, "activation_energy_abs_error": 21.82216355536366, "enthalpy_of_reaction_pred": 72.67225433100248, "enthalpy_of_reaction_ref": 51.04499261913588, "enthalpy_of_reaction_abs_error": 21.627261711866595 }, "002782": { "activation_energy_pred": 89.04434261689312, "activation_energy_ref": 100.39403163455427, "activation_energy_abs_error": 11.349689017661149, "enthalpy_of_reaction_pred": 45.693214762199204, "enthalpy_of_reaction_ref": 41.10792928180308, "enthalpy_of_reaction_abs_error": 4.585285480396124 }, "010247": { "activation_energy_pred": 126.99065453131334, "activation_energy_ref": 121.36428535505547, "activation_energy_abs_error": 5.626369176257867, "enthalpy_of_reaction_pred": 55.78220451748348, "enthalpy_of_reaction_ref": 54.30417116099852, "enthalpy_of_reaction_abs_error": 1.478033356484957 }, "011395": { "activation_energy_pred": 75.17198170340271, "activation_energy_ref": 62.66980819994933, "activation_energy_abs_error": 12.502173503453378, "enthalpy_of_reaction_pred": 48.01278160326183, "enthalpy_of_reaction_ref": 40.07434076917707, "enthalpy_of_reaction_abs_error": 7.9384408340847585 }, "006322": { "activation_energy_pred": 92.03951145050814, "activation_energy_ref": 57.1324529563135, "activation_energy_abs_error": 34.907058494194644, "enthalpy_of_reaction_pred": 67.5601992541051, "enthalpy_of_reaction_ref": 32.86029777972726, "enthalpy_of_reaction_abs_error": 34.69990147437784 }, "004475": { "activation_energy_pred": 150.4115236060461, "activation_energy_ref": 142.51708301808685, "activation_energy_abs_error": 7.894440587959252, "enthalpy_of_reaction_pred": 109.28988232673146, "enthalpy_of_reaction_ref": 100.85437884298153, "enthalpy_of_reaction_abs_error": 8.435503483749926 }, "001107": { "activation_energy_pred": 127.05821473055403, "activation_energy_ref": 93.51175207618508, "activation_energy_abs_error": 33.54646265436895, "enthalpy_of_reaction_pred": 17.723292270995444, "enthalpy_of_reaction_ref": 15.52639751060633, "enthalpy_of_reaction_abs_error": 2.196894760389114 }, "005795": { "activation_energy_pred": 95.36122124717804, "activation_energy_ref": 86.18733199403505, "activation_energy_abs_error": 9.173889253142988, "enthalpy_of_reaction_pred": 92.52369287848705, "enthalpy_of_reaction_ref": 78.6179732613673, "enthalpy_of_reaction_abs_error": 13.905719617119757 }, "004647": { "activation_energy_pred": 47.40473980997922, "activation_energy_ref": 68.82255167106632, "activation_energy_abs_error": 21.417811861087102, "enthalpy_of_reaction_pred": 59.520535542891594, "enthalpy_of_reaction_ref": 53.75916194624733, "enthalpy_of_reaction_abs_error": 5.761373596644262 }, "001335": { "activation_energy_pred": 114.80729859916028, "activation_energy_ref": 110.43283031819738, "activation_energy_abs_error": 4.374468280962901, "enthalpy_of_reaction_pred": 4.211252420180244, "enthalpy_of_reaction_ref": 3.341200490540359, "enthalpy_of_reaction_abs_error": 0.8700519296398852 }, "010849": { "activation_energy_pred": 71.59129114294774, "activation_energy_ref": 61.49163655238226, "activation_energy_abs_error": 10.099654590565478, "enthalpy_of_reaction_pred": -30.379569597920636, "enthalpy_of_reaction_ref": -30.82985176911461, "enthalpy_of_reaction_abs_error": 0.45028217119397596 }, "003462": { "activation_energy_pred": 89.78750480871531, "activation_energy_ref": 76.97595346751041, "activation_energy_abs_error": 12.811551341204904, "enthalpy_of_reaction_pred": 15.899166891118512, "enthalpy_of_reaction_ref": 18.127732041524723, "enthalpy_of_reaction_abs_error": 2.2285651504062116 }, "009158": { "activation_energy_pred": 90.62074726619176, "activation_energy_ref": 77.82522620185046, "activation_energy_abs_error": 12.795521064341301, "enthalpy_of_reaction_pred": 71.95161220562295, "enthalpy_of_reaction_ref": 70.51385398654384, "enthalpy_of_reaction_abs_error": 1.4377582190791145 }, "010075": { "activation_energy_pred": 76.02774422729271, "activation_energy_ref": 63.958929416985484, "activation_energy_abs_error": 12.06881481030723, "enthalpy_of_reaction_pred": 28.127562956127804, "enthalpy_of_reaction_ref": 29.296579802321503, "enthalpy_of_reaction_abs_error": 1.1690168461936992 }, "006110": { "activation_energy_pred": 116.99174504168332, "activation_energy_ref": 93.45397138240514, "activation_energy_abs_error": 23.537773659278173, "enthalpy_of_reaction_pred": 84.46150910083088, "enthalpy_of_reaction_ref": 78.0332827961829, "enthalpy_of_reaction_abs_error": 6.428226304647978 }, "009964": { "activation_energy_pred": 94.04379736172268, "activation_energy_ref": 86.36897050327389, "activation_energy_abs_error": 7.674826858448796, "enthalpy_of_reaction_pred": 66.95215746082249, "enthalpy_of_reaction_ref": 56.146790352475364, "enthalpy_of_reaction_abs_error": 10.805367108347127 }, "009504": { "activation_energy_pred": 142.03405889857095, "activation_energy_ref": 129.56458162298077, "activation_energy_abs_error": 12.46947727559018, "enthalpy_of_reaction_pred": 111.56440903496696, "enthalpy_of_reaction_ref": 95.55653636399074, "enthalpy_of_reaction_abs_error": 16.007872670976212 }, "010429": { "activation_energy_pred": 89.4271837460401, "activation_energy_ref": 96.15397355414461, "activation_energy_abs_error": 6.726789808104513, "enthalpy_of_reaction_pred": 29.771527804638026, "enthalpy_of_reaction_ref": 30.16544162473292, "enthalpy_of_reaction_abs_error": 0.3939138200948946 }, "003802": { "activation_energy_pred": 109.72902362188324, "activation_energy_ref": 98.88826441104175, "activation_energy_abs_error": 10.840759210841497, "enthalpy_of_reaction_pred": -29.512547040823847, "enthalpy_of_reaction_ref": -29.94262738863472, "enthalpy_of_reaction_abs_error": 0.4300803478108719 }, "001769": { "activation_energy_pred": 96.40840433561243, "activation_energy_ref": 75.42081863214844, "activation_energy_abs_error": 20.987585703463992, "enthalpy_of_reaction_pred": 76.56822582133464, "enthalpy_of_reaction_ref": 61.98139029694721, "enthalpy_of_reaction_abs_error": 14.586835524387425 }, "004029": { "activation_energy_pred": 99.94405476324027, "activation_energy_ref": 64.03782724699704, "activation_energy_abs_error": 35.906227516243234, "enthalpy_of_reaction_pred": 58.946273849200225, "enthalpy_of_reaction_ref": 46.20566709173727, "enthalpy_of_reaction_abs_error": 12.740606757462956 }, "004815": { "activation_energy_pred": 81.34247990194126, "activation_energy_ref": 65.04690586807556, "activation_energy_abs_error": 16.295574033865705, "enthalpy_of_reaction_pred": 29.095925812085625, "enthalpy_of_reaction_ref": -2.425648827338591, "enthalpy_of_reaction_abs_error": 31.521574639424216 }, "000489": { "activation_energy_pred": 111.69952943347744, "activation_energy_ref": 115.83651004717103, "activation_energy_abs_error": 4.136980613693595, "enthalpy_of_reaction_pred": 39.691617061791476, "enthalpy_of_reaction_ref": 37.31081656864262, "enthalpy_of_reaction_abs_error": 2.380800493148854 }, "009736": { "activation_energy_pred": 71.41113061161013, "activation_energy_ref": 99.76752532005776, "activation_energy_abs_error": 28.356394708447624, "enthalpy_of_reaction_pred": 26.933999435976148, "enthalpy_of_reaction_ref": 26.848211618780624, "enthalpy_of_reaction_abs_error": 0.08578781719552353 }, "001903": { "activation_energy_pred": 76.41058535641059, "activation_energy_ref": 72.65977227824624, "activation_energy_abs_error": 3.750813078164356, "enthalpy_of_reaction_pred": 19.828918481071014, "enthalpy_of_reaction_ref": 19.06656505825231, "enthalpy_of_reaction_abs_error": 0.7623534228187054 }, "008280": { "activation_energy_pred": 95.12476054977742, "activation_energy_ref": 99.81630595956813, "activation_energy_abs_error": 4.691545409790706, "enthalpy_of_reaction_pred": 72.58217406531912, "enthalpy_of_reaction_ref": 38.890306677349145, "enthalpy_of_reaction_abs_error": 33.69186738796998 }, "003668": { "activation_energy_pred": 101.01375791811734, "activation_energy_ref": 79.16714311481337, "activation_energy_abs_error": 21.846614803303964, "enthalpy_of_reaction_pred": 22.159745355369523, "enthalpy_of_reaction_ref": 24.533512235444505, "enthalpy_of_reaction_abs_error": 2.3737668800749816 }, "009352": { "activation_energy_pred": 90.3505064691708, "activation_energy_ref": 72.31311196112074, "activation_energy_abs_error": 18.037394508050056, "enthalpy_of_reaction_pred": -28.938285347190686, "enthalpy_of_reaction_ref": -29.410770207177848, "enthalpy_of_reaction_abs_error": 0.47248485998716205 }, "010871": { "activation_energy_pred": 91.25130912588793, "activation_energy_ref": 69.53826636061422, "activation_energy_abs_error": 21.713042765273713, "enthalpy_of_reaction_pred": -28.285203421051847, "enthalpy_of_reaction_ref": -27.918154703220353, "enthalpy_of_reaction_abs_error": 0.3670487178314943 }, "009160": { "activation_energy_pred": 66.8845972615818, "activation_energy_ref": 65.54010087446659, "activation_energy_abs_error": 1.344496387115214, "enthalpy_of_reaction_pred": 51.81867282791063, "enthalpy_of_reaction_ref": 25.885590095247608, "enthalpy_of_reaction_abs_error": 25.933082732663024 }, "002588": { "activation_energy_pred": 139.9171726552595, "activation_energy_ref": 117.70476845902158, "activation_energy_abs_error": 22.212404196237912, "enthalpy_of_reaction_pred": 29.017105579638155, "enthalpy_of_reaction_ref": 30.161668724147603, "enthalpy_of_reaction_abs_error": 1.1445631445094477 }, "006914": { "activation_energy_pred": 99.89901463041315, "activation_energy_ref": 89.86972468430758, "activation_energy_abs_error": 10.029289946105564, "enthalpy_of_reaction_pred": 85.53121225570794, "enthalpy_of_reaction_ref": 81.93801632945542, "enthalpy_of_reaction_abs_error": 3.5931959262525197 }, "006128": { "activation_energy_pred": 97.97354895167518, "activation_energy_ref": 89.92465083757997, "activation_energy_abs_error": 8.04889811409521, "enthalpy_of_reaction_pred": 77.67170907580294, "enthalpy_of_reaction_ref": 52.82586977517349, "enthalpy_of_reaction_abs_error": 24.84583930062945 }, "000825": { "activation_energy_pred": 101.29525874834508, "activation_energy_ref": 112.45783343727817, "activation_energy_abs_error": 11.162574688933091, "enthalpy_of_reaction_pred": 38.41923330919235, "enthalpy_of_reaction_ref": 38.5902871924045, "enthalpy_of_reaction_abs_error": 0.17105388321215287 }, "000019": { "activation_energy_pred": 140.36757398361806, "activation_energy_ref": 127.19928420733777, "activation_energy_abs_error": 13.16828977628029, "enthalpy_of_reaction_pred": 129.039980575355, "enthalpy_of_reaction_ref": 121.18603891096427, "enthalpy_of_reaction_abs_error": 7.853941664390732 }, "008274": { "activation_energy_pred": 113.0732534849667, "activation_energy_ref": 92.70257826248417, "activation_energy_abs_error": 20.370675222482532, "enthalpy_of_reaction_pred": 39.770437294238945, "enthalpy_of_reaction_ref": 37.36789087505895, "enthalpy_of_reaction_abs_error": 2.4025464191799983 }, "011359": { "activation_energy_pred": 91.99447131768102, "activation_energy_ref": 62.740442797279684, "activation_energy_abs_error": 29.254028520401334, "enthalpy_of_reaction_pred": 31.190291988954414, "enthalpy_of_reaction_ref": 34.10262611901271, "enthalpy_of_reaction_abs_error": 2.912334130058298 }, "007832": { "activation_energy_pred": 112.01481036329642, "activation_energy_ref": 84.70050262924633, "activation_energy_abs_error": 27.31430773405009, "enthalpy_of_reaction_pred": 92.62503317737719, "enthalpy_of_reaction_ref": 79.48409864059067, "enthalpy_of_reaction_abs_error": 13.140934536786517 }, "010885": { "activation_energy_pred": 126.65285353505169, "activation_energy_ref": 127.5488106738485, "activation_energy_abs_error": 0.8959571387968026, "enthalpy_of_reaction_pred": 75.46474256683723, "enthalpy_of_reaction_ref": 71.33620989121846, "enthalpy_of_reaction_abs_error": 4.1285326756187715 }, "008046": { "activation_energy_pred": 139.6018917254114, "activation_energy_ref": 110.1298644253402, "activation_energy_abs_error": 29.472027300071204, "enthalpy_of_reaction_pred": 64.83527121754014, "enthalpy_of_reaction_ref": 30.756598072795896, "enthalpy_of_reaction_abs_error": 34.07867314474424 }, "009194": { "activation_energy_pred": 96.430924402026, "activation_energy_ref": 77.01889569626655, "activation_energy_abs_error": 19.41202870575944, "enthalpy_of_reaction_pred": 32.001014380017295, "enthalpy_of_reaction_ref": 30.537467568181455, "enthalpy_of_reaction_abs_error": 1.4635468118358403 }, "011957": { "activation_energy_pred": 52.89963601596537, "activation_energy_ref": 46.27916382244439, "activation_energy_abs_error": 6.620472193520982, "enthalpy_of_reaction_pred": 7.138861054525478, "enthalpy_of_reaction_ref": 5.6015100529184565, "enthalpy_of_reaction_abs_error": 1.5373510016070213 }, "005759": { "activation_energy_pred": 148.53109806016437, "activation_energy_ref": 121.49500435887603, "activation_energy_abs_error": 27.036093701288337, "enthalpy_of_reaction_pred": 0.41662122873822227, "enthalpy_of_reaction_ref": 0.12704587721964344, "enthalpy_of_reaction_abs_error": 0.2895753515185788 }, "002118": { "activation_energy_pred": 137.214764685079, "activation_energy_ref": 125.32557010275195, "activation_energy_abs_error": 11.889194582327036, "enthalpy_of_reaction_pred": 75.75750343027175, "enthalpy_of_reaction_ref": 82.72453071406926, "enthalpy_of_reaction_abs_error": 6.967027283797506 }, "008422": { "activation_energy_pred": 45.558094363688724, "activation_energy_ref": 92.40559880979708, "activation_energy_abs_error": 46.84750444610836, "enthalpy_of_reaction_pred": 16.75492941500852, "enthalpy_of_reaction_ref": 16.383763359859586, "enthalpy_of_reaction_abs_error": 0.3711660551489331 }, "002924": { "activation_energy_pred": 99.04325210652314, "activation_energy_ref": 93.23448037359049, "activation_energy_abs_error": 5.808771732932655, "enthalpy_of_reaction_pred": 111.55314900176018, "enthalpy_of_reaction_ref": 76.0108933794254, "enthalpy_of_reaction_abs_error": 35.54225562233478 }, "005933": { "activation_energy_pred": 101.29525874831597, "activation_energy_ref": 62.39316363027319, "activation_energy_abs_error": 38.90209511804278, "enthalpy_of_reaction_pred": 60.87173952793819, "enthalpy_of_reaction_ref": 25.108633306983393, "enthalpy_of_reaction_abs_error": 35.763106220954796 }, "008610": { "activation_energy_pred": 88.77410181990126, "activation_energy_ref": 91.89563668816118, "activation_energy_abs_error": 3.121534868259914, "enthalpy_of_reaction_pred": -11.462713806773536, "enthalpy_of_reaction_ref": -8.972819952847203, "enthalpy_of_reaction_abs_error": 2.4898938539263327 }, "007658": { "activation_energy_pred": 143.00242175452877, "activation_energy_ref": 127.23510100349085, "activation_energy_abs_error": 15.767320751037914, "enthalpy_of_reaction_pred": 56.79560750629753, "enthalpy_of_reaction_ref": 59.005636940855766, "enthalpy_of_reaction_abs_error": 2.210029434558237 }, "005792": { "activation_energy_pred": 139.20779056308675, "activation_energy_ref": 110.28373099782038, "activation_energy_abs_error": 28.92405956526636, "enthalpy_of_reaction_pred": 103.38962492521387, "enthalpy_of_reaction_ref": 70.61434604829992, "enthalpy_of_reaction_abs_error": 32.775278876913944 }, "004640": { "activation_energy_pred": 97.08400632816483, "activation_energy_ref": 101.00215405563358, "activation_energy_abs_error": 3.9181477274687495, "enthalpy_of_reaction_pred": 110.3708455147862, "enthalpy_of_reaction_ref": 76.17312760211644, "enthalpy_of_reaction_abs_error": 34.19771791266976 }, "001332": { "activation_energy_pred": 89.26954328108695, "activation_energy_ref": 84.38362598142703, "activation_energy_abs_error": 4.885917299659923, "enthalpy_of_reaction_pred": 33.62245916214306, "enthalpy_of_reaction_ref": 30.204201252025086, "enthalpy_of_reaction_abs_error": 3.4182579101179726 }, "003465": { "activation_energy_pred": 127.30593546116143, "activation_energy_ref": 119.68845616767067, "activation_energy_abs_error": 7.61747929349076, "enthalpy_of_reaction_pred": 31.100211723300163, "enthalpy_of_reaction_ref": 33.267022925050696, "enthalpy_of_reaction_abs_error": 2.1668112017505337 }, "010072": { "activation_energy_pred": 76.79342648549937, "activation_energy_ref": 58.06414730005781, "activation_energy_abs_error": 18.729279185441555, "enthalpy_of_reaction_pred": 58.79989341748296, "enthalpy_of_reaction_ref": 49.507132240512874, "enthalpy_of_reaction_abs_error": 9.292761176970089 }, "009963": { "activation_energy_pred": 123.73650493391324, "activation_energy_ref": 87.49462312378455, "activation_energy_abs_error": 36.24188181012869, "enthalpy_of_reaction_pred": 62.391844011173816, "enthalpy_of_reaction_ref": 42.8888001627347, "enthalpy_of_reaction_abs_error": 19.50304384843912 }, "006117": { "activation_energy_pred": 115.03249926332501, "activation_energy_ref": 110.29665053886129, "activation_energy_abs_error": 4.735848724463722, "enthalpy_of_reaction_pred": 7.9833635451796, "enthalpy_of_reaction_ref": 8.126337941241218, "enthalpy_of_reaction_abs_error": 0.14297439606161788 }, "003657": { "activation_energy_pred": 68.43848184440867, "activation_energy_ref": 56.931943543604575, "activation_energy_abs_error": 11.506538300804095, "enthalpy_of_reaction_pred": 59.11517434736015, "enthalpy_of_reaction_ref": 49.6086980336986, "enthalpy_of_reaction_abs_error": 9.506476313661551 }, "002785": { "activation_energy_pred": 80.95963877282338, "activation_energy_ref": 68.9673347932403, "activation_energy_abs_error": 11.992303979583085, "enthalpy_of_reaction_pred": 50.28730831146822, "enthalpy_of_reaction_ref": 36.47815137397265, "enthalpy_of_reaction_abs_error": 13.809156937495572 }, "010240": { "activation_energy_pred": 108.41159973642789, "activation_energy_ref": 105.53010223980527, "activation_energy_abs_error": 2.8814974966226146, "enthalpy_of_reaction_pred": 77.91942980641034, "enthalpy_of_reaction_ref": 76.53765543512418, "enthalpy_of_reaction_abs_error": 1.3817743712861557 }, "006325": { "activation_energy_pred": 108.01749857410323, "activation_energy_ref": 84.6049905452237, "activation_energy_abs_error": 23.41250802887953, "enthalpy_of_reaction_pred": 76.87224671797594, "enthalpy_of_reaction_ref": 40.194643429800635, "enthalpy_of_reaction_abs_error": 36.677603288175305 }, "011392": { "activation_energy_pred": 102.0159008737246, "activation_energy_ref": 95.28740396100329, "activation_energy_abs_error": 6.728496912721312, "enthalpy_of_reaction_pred": 61.18702045781538, "enthalpy_of_reaction_ref": 46.1836647905875, "enthalpy_of_reaction_abs_error": 15.00335566722788 }, "004472": { "activation_energy_pred": 136.2914419619483, "activation_energy_ref": 63.356327447487274, "activation_energy_abs_error": 72.93511451446102, "enthalpy_of_reaction_pred": 132.32791027237545, "enthalpy_of_reaction_ref": 49.465291981061455, "enthalpy_of_reaction_abs_error": 82.86261829131399 }, "001100": { "activation_energy_pred": 120.53865550251794, "activation_energy_ref": 94.41601998981787, "activation_energy_abs_error": 26.12263551270007, "enthalpy_of_reaction_pred": 16.676109182531945, "enthalpy_of_reaction_ref": 19.790026477508945, "enthalpy_of_reaction_abs_error": 3.113917294977 }, "009709": { "activation_energy_pred": 89.59608424417092, "activation_energy_ref": 97.21900261205155, "activation_energy_abs_error": 7.622918367880629, "enthalpy_of_reaction_pred": -3.828411291062366, "enthalpy_of_reaction_ref": -1.5646077807759866, "enthalpy_of_reaction_abs_error": 2.2638035102863796 }, "003233": { "activation_energy_pred": 105.10114997296478, "activation_energy_ref": 102.44011097637122, "activation_energy_abs_error": 2.661038996593561, "enthalpy_of_reaction_pred": 83.3467658131558, "enthalpy_of_reaction_ref": 74.29900053367601, "enthalpy_of_reaction_abs_error": 9.04776527947979 }, "006741": { "activation_energy_pred": 155.65869908145396, "activation_energy_ref": 134.3709571310901, "activation_energy_abs_error": 21.287741950363852, "enthalpy_of_reaction_pred": 24.164031266554957, "enthalpy_of_reaction_ref": 23.259445660369238, "enthalpy_of_reaction_abs_error": 0.9045856061857194 }, "010624": { "activation_energy_pred": 129.039980575355, "activation_energy_ref": 107.86874706999515, "activation_energy_abs_error": 21.17123350535985, "enthalpy_of_reaction_pred": 22.655186816555215, "enthalpy_of_reaction_ref": 23.628803872852586, "enthalpy_of_reaction_abs_error": 0.9736170562973712 }, "007693": { "activation_energy_pred": 101.20517848266172, "activation_energy_ref": 79.98572047139169, "activation_energy_abs_error": 21.219458011270035, "enthalpy_of_reaction_pred": 70.938209216838, "enthalpy_of_reaction_ref": 39.07625636472949, "enthalpy_of_reaction_abs_error": 31.861952852108516 }, "004016": { "activation_energy_pred": 94.93333998523303, "activation_energy_ref": 71.11154707500827, "activation_energy_abs_error": 23.821792910224758, "enthalpy_of_reaction_pred": 98.89687167480588, "enthalpy_of_reaction_ref": 70.42068728175946, "enthalpy_of_reaction_abs_error": 28.476184393046424 }, "001564": { "activation_energy_pred": 109.27862229352468, "activation_energy_ref": 80.24531397767714, "activation_energy_abs_error": 29.033308315847535, "enthalpy_of_reaction_pred": 93.5370958673011, "enthalpy_of_reaction_ref": 44.80426711461041, "enthalpy_of_reaction_abs_error": 48.73282875269069 }, "004224": { "activation_energy_pred": 71.71515150822233, "activation_energy_ref": 63.43485755709116, "activation_energy_abs_error": 8.28029395113117, "enthalpy_of_reaction_pred": -7.364061718690209, "enthalpy_of_reaction_ref": -9.382740313507384, "enthalpy_of_reaction_abs_error": 2.0186785948171746 }, "000684": { "activation_energy_pred": 122.9032624764368, "activation_energy_ref": 133.0532361040532, "activation_energy_abs_error": 10.149973627616419, "enthalpy_of_reaction_pred": 65.56717337612645, "enthalpy_of_reaction_ref": 70.10242634813767, "enthalpy_of_reaction_abs_error": 4.535252972011222 }, "001756": { "activation_energy_pred": 98.69419107705471, "activation_energy_ref": 76.74167965369998, "activation_energy_abs_error": 21.952511423354736, "enthalpy_of_reaction_pred": 57.30230900069, "enthalpy_of_reaction_ref": 57.395548028085614, "enthalpy_of_reaction_abs_error": 0.09323902739561163 }, "003001": { "activation_energy_pred": 119.06359115213854, "activation_energy_ref": 107.10278048238251, "activation_energy_abs_error": 11.960810669756029, "enthalpy_of_reaction_pred": 29.602627306507202, "enthalpy_of_reaction_ref": 29.84110388957197, "enthalpy_of_reaction_abs_error": 0.2384765830647666 }, "006573": { "activation_energy_pred": 116.65394404545077, "activation_energy_ref": 104.60297158404137, "activation_energy_abs_error": 12.050972461409401, "enthalpy_of_reaction_pred": -1.4863243835861795, "enthalpy_of_reaction_ref": -0.463771151000401, "enthalpy_of_reaction_abs_error": 1.0225532325857785 }, "010416": { "activation_energy_pred": 107.82607800955884, "activation_energy_ref": 82.96255828934954, "activation_energy_abs_error": 24.863519720209297, "enthalpy_of_reaction_pred": 107.10543588417931, "enthalpy_of_reaction_ref": 71.06190423757653, "enthalpy_of_reaction_abs_error": 36.04353164660279 }, "002315": { "activation_energy_pred": 82.2995827247214, "activation_energy_ref": 60.944859078736044, "activation_energy_abs_error": 21.35472364598536, "enthalpy_of_reaction_pred": 64.58755048693274, "enthalpy_of_reaction_ref": 31.75027409780887, "enthalpy_of_reaction_abs_error": 32.83727638912387 }, "011702": { "activation_energy_pred": 86.90493630722631, "activation_energy_ref": 115.23482693984988, "activation_energy_abs_error": 28.329890632623574, "enthalpy_of_reaction_pred": 31.59565318451496, "enthalpy_of_reaction_ref": 32.43381706811488, "enthalpy_of_reaction_abs_error": 0.8381638835999183 }, "007667": { "activation_energy_pred": 115.70810125587741, "activation_energy_ref": 87.6647942115087, "activation_energy_abs_error": 28.043307044368703, "enthalpy_of_reaction_pred": 96.1832036714477, "enthalpy_of_reaction_ref": 83.95121919608209, "enthalpy_of_reaction_abs_error": 12.231984475365607 }, "005130": { "activation_energy_pred": 71.92909213920939, "activation_energy_ref": 51.24390087870415, "activation_energy_abs_error": 20.685191260505235, "enthalpy_of_reaction_pred": 47.9677414704056, "enthalpy_of_reaction_ref": 46.22856403308106, "enthalpy_of_reaction_abs_error": 1.7391774373245426 }, "000442": { "activation_energy_pred": 66.86207719513914, "activation_energy_ref": 96.45189885175205, "activation_energy_abs_error": 29.589821656612912, "enthalpy_of_reaction_pred": 30.42460973074776, "enthalpy_of_reaction_ref": 32.96967135925661, "enthalpy_of_reaction_abs_error": 2.545061628508847 }, "001590": { "activation_energy_pred": 104.290427581931, "activation_energy_ref": 60.65568101184908, "activation_energy_abs_error": 43.634746570081916, "enthalpy_of_reaction_pred": 19.27717685382231, "enthalpy_of_reaction_ref": 19.580867537326412, "enthalpy_of_reaction_abs_error": 0.3036906835041009 }, "005302": { "activation_energy_pred": 79.36071405714029, "activation_energy_ref": 56.87414289507433, "activation_energy_abs_error": 22.486571162065957, "enthalpy_of_reaction_pred": 49.72430665101274, "enthalpy_of_reaction_ref": 31.550208961823955, "enthalpy_of_reaction_abs_error": 18.174097689188784 }, "000670": { "activation_energy_pred": 112.20623092786991, "activation_energy_ref": 85.2403237214312, "activation_energy_abs_error": 26.965907206438715, "enthalpy_of_reaction_pred": 27.508261129638413, "enthalpy_of_reaction_ref": 28.828763097902993, "enthalpy_of_reaction_abs_error": 1.3205019682645798 }, "002127": { "activation_energy_pred": 96.72368526546052, "activation_energy_ref": 85.92158387505333, "activation_energy_abs_error": 10.802101390407188, "enthalpy_of_reaction_pred": 73.28029612428509, "enthalpy_of_reaction_ref": 49.489984728978015, "enthalpy_of_reaction_abs_error": 23.79031139530707 }, "011530": { "activation_energy_pred": 87.4003777683829, "activation_energy_ref": 76.6860203811957, "activation_energy_abs_error": 10.714357387187192, "enthalpy_of_reaction_pred": 46.63905755174346, "enthalpy_of_reaction_ref": 21.99446529665147, "enthalpy_of_reaction_abs_error": 24.644592255091993 }, "006587": { "activation_energy_pred": 101.61053967816406, "activation_energy_ref": 61.24372909186059, "activation_energy_abs_error": 40.36681058630347, "enthalpy_of_reaction_pred": 22.182265421753982, "enthalpy_of_reaction_ref": 21.526151102763833, "enthalpy_of_reaction_abs_error": 0.6561143189901486 }, "007455": { "activation_energy_pred": 197.43342228690744, "activation_energy_ref": 163.19415691847098, "activation_energy_abs_error": 34.23926536843646, "enthalpy_of_reaction_pred": 93.14299470500555, "enthalpy_of_reaction_ref": 86.90933595984825, "enthalpy_of_reaction_abs_error": 6.2336587451573 }, "005766": { "activation_energy_pred": 95.37248128038482, "activation_energy_ref": 74.95059762525489, "activation_energy_abs_error": 20.421883655129932, "enthalpy_of_reaction_pred": 67.53767918769154, "enthalpy_of_reaction_ref": 29.71030883162166, "enthalpy_of_reaction_abs_error": 37.82737035606988 }, "000214": { "activation_energy_pred": 60.1285773361742, "activation_energy_ref": 47.95384485574323, "activation_energy_abs_error": 12.174732480430976, "enthalpy_of_reaction_pred": 0.6756019925524015, "enthalpy_of_reaction_ref": 0.7233323405380361, "enthalpy_of_reaction_abs_error": 0.04773034798563458 }, "008079": { "activation_energy_pred": 124.73864788952051, "activation_energy_ref": 119.81387459914549, "activation_energy_abs_error": 4.924773290375015, "enthalpy_of_reaction_pred": 85.71137278704555, "enthalpy_of_reaction_ref": 88.623790236481, "enthalpy_of_reaction_abs_error": 2.912417449435452 }, "003491": { "activation_energy_pred": 75.84758369595511, "activation_energy_ref": 74.27545650454704, "activation_energy_abs_error": 1.5721271914080717, "enthalpy_of_reaction_pred": -30.886271092342213, "enthalpy_of_reaction_ref": -26.323664483148605, "enthalpy_of_reaction_abs_error": 4.562606609193608 }, "002543": { "activation_energy_pred": 128.53327908093343, "activation_energy_ref": 95.54254779778421, "activation_energy_abs_error": 32.990731283149216, "enthalpy_of_reaction_pred": 18.365114163898397, "enthalpy_of_reaction_ref": 17.37226481648395, "enthalpy_of_reaction_abs_error": 0.9928493474144489 }, "007031": { "activation_energy_pred": 69.49692496604985, "activation_energy_ref": 62.52535941480892, "activation_energy_abs_error": 6.9715655512409285, "enthalpy_of_reaction_pred": -0.3152809298480861, "enthalpy_of_reaction_ref": -1.8269939550955314, "enthalpy_of_reaction_abs_error": 1.5117130252474453 }, "008845": { "activation_energy_pred": 89.99018540646648, "activation_energy_ref": 69.15939635990071, "activation_energy_abs_error": 20.83078904656577, "enthalpy_of_reaction_pred": 70.82560888474109, "enthalpy_of_reaction_ref": 54.241582301590824, "enthalpy_of_reaction_abs_error": 16.584026583150262 }, "010086": { "activation_energy_pred": 105.59659143417957, "activation_energy_ref": 79.32917584423558, "activation_energy_abs_error": 26.267415589943994, "enthalpy_of_reaction_pred": 33.98278022481827, "enthalpy_of_reaction_ref": 37.48846549828886, "enthalpy_of_reaction_abs_error": 3.50568527347059 }, "011154": { "activation_energy_pred": 110.25824518271838, "activation_energy_ref": 91.23051419504918, "activation_energy_abs_error": 19.0277309876692, "enthalpy_of_reaction_pred": 60.78165926228394, "enthalpy_of_reaction_ref": 56.91861725089257, "enthalpy_of_reaction_abs_error": 3.8630420113913715 }, "009997": { "activation_energy_pred": 136.9670439545007, "activation_energy_ref": 107.96071830650908, "activation_energy_abs_error": 29.006325647991616, "enthalpy_of_reaction_pred": 56.88568777195178, "enthalpy_of_reaction_ref": 62.039907561353175, "enthalpy_of_reaction_abs_error": 5.154219789401395 }, "009399": { "activation_energy_pred": 114.06413640736719, "activation_energy_ref": 95.59752848159405, "activation_energy_abs_error": 18.466607925773133, "enthalpy_of_reaction_pred": 20.358140041906154, "enthalpy_of_reaction_ref": 18.39615717859124, "enthalpy_of_reaction_abs_error": 1.9619828633149154 }, "002771": { "activation_energy_pred": 84.11244807139155, "activation_energy_ref": 61.84199854783947, "activation_energy_abs_error": 22.270449523552088, "enthalpy_of_reaction_pred": 19.085756289307028, "enthalpy_of_reaction_ref": 21.59733056658297, "enthalpy_of_reaction_abs_error": 2.5115742772759404 }, "007203": { "activation_energy_pred": 105.91187236402766, "activation_energy_ref": 88.61603873773129, "activation_energy_abs_error": 17.29583362629637, "enthalpy_of_reaction_pred": 82.73872401987319, "enthalpy_of_reaction_ref": 68.14037541637663, "enthalpy_of_reaction_abs_error": 14.59834860349656 }, "011366": { "activation_energy_pred": 139.51181145972805, "activation_energy_ref": 111.34779626392992, "activation_energy_abs_error": 28.16401519579813, "enthalpy_of_reaction_pred": 34.47822168600396, "enthalpy_of_reaction_ref": 35.87689792230958, "enthalpy_of_reaction_abs_error": 1.3986762363056187 }, "005554": { "activation_energy_pred": 105.2137503050908, "activation_energy_ref": 86.58028487573029, "activation_energy_abs_error": 18.633465429360513, "enthalpy_of_reaction_pred": 85.28349152512965, "enthalpy_of_reaction_ref": 66.74693257288891, "enthalpy_of_reaction_abs_error": 18.53655895224074 }, "004486": { "activation_energy_pred": 90.23790613707388, "activation_energy_ref": 61.623057802033145, "activation_energy_abs_error": 28.614848335040733, "enthalpy_of_reaction_pred": 10.1340298881114, "enthalpy_of_reaction_ref": 9.65558481143671, "enthalpy_of_reaction_abs_error": 0.4784450766746886 }, "000026": { "activation_energy_pred": 149.99490237733698, "activation_energy_ref": 118.22687746942393, "activation_energy_abs_error": 31.76802490791306, "enthalpy_of_reaction_pred": 32.15865484497044, "enthalpy_of_reaction_ref": 34.90628581889905, "enthalpy_of_reaction_abs_error": 2.747630973928608 }, "009364": { "activation_energy_pred": 126.24749233952025, "activation_energy_ref": 92.7762583514268, "activation_energy_abs_error": 33.471233988093445, "enthalpy_of_reaction_pred": 66.07387487054802, "enthalpy_of_reaction_ref": 62.8171658050851, "enthalpy_of_reaction_abs_error": 3.2567090654629283 }, "010249": { "activation_energy_pred": 130.8190658223757, "activation_energy_ref": 106.29423932370264, "activation_energy_abs_error": 24.524826498673065, "enthalpy_of_reaction_pred": 54.50982076485525, "enthalpy_of_reaction_ref": 57.86812558397651, "enthalpy_of_reaction_abs_error": 3.3583048191212583 }, "001935": { "activation_energy_pred": 54.18327980180038, "activation_energy_ref": 46.950396375061246, "activation_energy_abs_error": 7.232883426739136, "enthalpy_of_reaction_pred": 7.9721035119728185, "enthalpy_of_reaction_ref": 6.707972618605709, "enthalpy_of_reaction_abs_error": 1.2641308933671098 }, "001109": { "activation_energy_pred": 79.38323412358295, "activation_energy_ref": 68.83026959808194, "activation_energy_abs_error": 10.552964525501011, "enthalpy_of_reaction_pred": 10.1340298881114, "enthalpy_of_reaction_ref": 9.345409337052843, "enthalpy_of_reaction_abs_error": 0.7886205510585569 }, "004649": { "activation_energy_pred": 64.49747022127849, "activation_energy_ref": 38.988988625322236, "activation_energy_abs_error": 25.508481595956255, "enthalpy_of_reaction_pred": 42.60796566292993, "enthalpy_of_reaction_ref": -2.913021048065275, "enthalpy_of_reaction_abs_error": 45.5209867109952 }, "009156": { "activation_energy_pred": 100.68721695503336, "activation_energy_ref": 72.76332156613353, "activation_energy_abs_error": 27.923895388899837, "enthalpy_of_reaction_pred": 76.90602681759628, "enthalpy_of_reaction_ref": 64.77101286652032, "enthalpy_of_reaction_abs_error": 12.135013951075962 }, "006922": { "activation_energy_pred": 97.286686925916, "activation_energy_ref": 76.19045364006888, "activation_energy_abs_error": 21.09623328584712, "enthalpy_of_reaction_pred": 76.3430251571699, "enthalpy_of_reaction_ref": 65.60217228953843, "enthalpy_of_reaction_abs_error": 10.740852867631475 }, "010847": { "activation_energy_pred": 160.4329531620897, "activation_energy_ref": 129.11411869246513, "activation_energy_abs_error": 31.318834469624562, "enthalpy_of_reaction_pred": 63.731787963042734, "enthalpy_of_reaction_ref": 54.180448009079555, "enthalpy_of_reaction_abs_error": 9.55133995396318 }, "008084": { "activation_energy_pred": 130.07590363058262, "activation_energy_ref": 83.57910069500213, "activation_energy_abs_error": 46.49680293558049, "enthalpy_of_reaction_pred": 11.507753939629765, "enthalpy_of_reaction_ref": 10.179552630288526, "enthalpy_of_reaction_abs_error": 1.3282013093412388 }, "003008": { "activation_energy_pred": 124.51344722532667, "activation_energy_ref": 71.8081893051276, "activation_energy_abs_error": 52.705257920199074, "enthalpy_of_reaction_pred": 36.68518819496967, "enthalpy_of_reaction_ref": 38.40859603518038, "enthalpy_of_reaction_abs_error": 1.7234078402107116 }, "009532": { "activation_energy_pred": 87.76069883108721, "activation_energy_ref": 67.93022883907543, "activation_energy_abs_error": 19.830469992011786, "enthalpy_of_reaction_pred": 55.59078395293909, "enthalpy_of_reaction_ref": 58.55690273610526, "enthalpy_of_reaction_abs_error": 2.9661187831661664 }, "003834": { "activation_energy_pred": 100.19177549384767, "activation_energy_ref": 72.37224857727415, "activation_energy_abs_error": 27.819526916573523, "enthalpy_of_reaction_pred": 58.27067185664782, "enthalpy_of_reaction_ref": 27.035405720147537, "enthalpy_of_reaction_abs_error": 31.235266136500286 }, "009700": { "activation_energy_pred": 70.66796841981704, "activation_energy_ref": 42.54046452083276, "activation_energy_abs_error": 28.127503898984287, "enthalpy_of_reaction_pred": -48.71090366219869, "enthalpy_of_reaction_ref": -51.50704765730188, "enthalpy_of_reaction_abs_error": 2.7961439951031934 }, "006748": { "activation_energy_pred": 95.28240101470146, "activation_energy_ref": 75.0514665064984, "activation_energy_abs_error": 20.230934508203063, "enthalpy_of_reaction_pred": -7.679342648567399, "enthalpy_of_reaction_ref": -6.046013149636565, "enthalpy_of_reaction_abs_error": 1.6333294989308342 }, "004823": { "activation_energy_pred": 100.27059572629514, "activation_energy_ref": 103.78580198221607, "activation_energy_abs_error": 3.51520625592093, "enthalpy_of_reaction_pred": 47.179539145785384, "enthalpy_of_reaction_ref": 34.811352110351436, "enthalpy_of_reaction_abs_error": 12.368187035433948 }, "000679": { "activation_energy_pred": 105.92313239723444, "activation_energy_ref": 92.04280158516485, "activation_energy_abs_error": 13.880330812069587, "enthalpy_of_reaction_pred": 108.00623854089645, "enthalpy_of_reaction_ref": 86.0466150076536, "enthalpy_of_reaction_abs_error": 21.959623533242848 }, "008414": { "activation_energy_pred": 124.69360775666428, "activation_energy_ref": 119.08276158064837, "activation_energy_abs_error": 5.610846176015912, "enthalpy_of_reaction_pred": 24.209071399382083, "enthalpy_of_reaction_ref": 25.814094241155544, "enthalpy_of_reaction_abs_error": 1.6050228417734616 }, "002912": { "activation_energy_pred": 101.57675957857282, "activation_energy_ref": 86.49938616898726, "activation_energy_abs_error": 15.077373409585562, "enthalpy_of_reaction_pred": 70.71300855264417, "enthalpy_of_reaction_ref": 61.760265316290315, "enthalpy_of_reaction_abs_error": 8.952743236353854 }, "011539": { "activation_energy_pred": 119.16493145102868, "activation_energy_ref": 105.61473324726103, "activation_energy_abs_error": 13.55019820376765, "enthalpy_of_reaction_pred": 19.5924577836995, "enthalpy_of_reaction_ref": 21.157713070133468, "enthalpy_of_reaction_abs_error": 1.5652552864339668 }, "008626": { "activation_energy_pred": 102.82662326475838, "activation_energy_ref": 90.96709840313997, "activation_energy_abs_error": 11.85952486161841, "enthalpy_of_reaction_pred": 9.435907829145435, "enthalpy_of_reaction_ref": 10.213992733479245, "enthalpy_of_reaction_abs_error": 0.7780849043338094 }, "005139": { "activation_energy_pred": 94.60679902214906, "activation_energy_ref": 89.78482422436355, "activation_energy_abs_error": 4.821974797785515, "enthalpy_of_reaction_pred": 21.112562266906025, "enthalpy_of_reaction_ref": 19.618011829763418, "enthalpy_of_reaction_abs_error": 1.4945504371426068 }, "001599": { "activation_energy_pred": 102.4437821356405, "activation_energy_ref": 69.04549799795495, "activation_energy_abs_error": 33.39828413768555, "enthalpy_of_reaction_pred": -9.12062689929735, "enthalpy_of_reaction_ref": -8.753153178578941, "enthalpy_of_reaction_abs_error": 0.367473720718408 }, "005905": { "activation_energy_pred": 100.8448574199574, "activation_energy_ref": 123.06764990816009, "activation_energy_abs_error": 22.222792488202685, "enthalpy_of_reaction_pred": 36.842828659922816, "enthalpy_of_reaction_ref": 38.917400841164635, "enthalpy_of_reaction_abs_error": 2.0745721812418196 }, "002778": { "activation_energy_pred": 94.91081991881947, "activation_energy_ref": 71.90128748578718, "activation_energy_abs_error": 23.00953243303229, "enthalpy_of_reaction_pred": 71.19718998062308, "enthalpy_of_reaction_ref": 55.14925024978584, "enthalpy_of_reaction_abs_error": 16.047939730837243 }, "009390": { "activation_energy_pred": 115.70810125587741, "activation_energy_ref": 76.27604028163478, "activation_energy_abs_error": 39.43206097424263, "enthalpy_of_reaction_pred": 21.394063097133767, "enthalpy_of_reaction_ref": 20.952898691612063, "enthalpy_of_reaction_abs_error": 0.4411644055217039 }, "008242": { "activation_energy_pred": 82.28832269151462, "activation_energy_ref": 66.85166954781744, "activation_energy_abs_error": 15.436653143697185, "enthalpy_of_reaction_pred": 28.014962624030886, "enthalpy_of_reaction_ref": 31.500544663576875, "enthalpy_of_reaction_abs_error": 3.4855820395459887 }, "000813": { "activation_energy_pred": 68.46100191082223, "activation_energy_ref": 52.521562016161624, "activation_energy_abs_error": 15.939439894660609, "enthalpy_of_reaction_pred": 20.786021303822054, "enthalpy_of_reaction_ref": 21.475097686809022, "enthalpy_of_reaction_abs_error": 0.6890763829869684 }, "007804": { "activation_energy_pred": 107.2405562826898, "activation_energy_ref": 92.25430854019942, "activation_energy_abs_error": 14.986247742490377, "enthalpy_of_reaction_pred": 37.878751715121325, "enthalpy_of_reaction_ref": 35.429857365525095, "enthalpy_of_reaction_abs_error": 2.4488943495962303 }, "003498": { "activation_energy_pred": 103.74994598788908, "activation_energy_ref": 90.70943411192275, "activation_energy_abs_error": 13.040511875966331, "enthalpy_of_reaction_pred": 22.15974535534042, "enthalpy_of_reaction_ref": 22.40635415451834, "enthalpy_of_reaction_abs_error": 0.24660879917792045 }, "008070": { "activation_energy_pred": 130.09842369699618, "activation_energy_ref": 103.97755569277797, "activation_energy_abs_error": 26.12086800421821, "enthalpy_of_reaction_pred": 56.25512591225561, "enthalpy_of_reaction_ref": 57.91654797826777, "enthalpy_of_reaction_abs_error": 1.6614220660121646 }, "007038": { "activation_energy_pred": 122.93704257605714, "activation_energy_ref": 131.8284785313881, "activation_energy_abs_error": 8.891435955330962, "enthalpy_of_reaction_pred": 76.18538469221676, "enthalpy_of_reaction_ref": 72.36999180229031, "enthalpy_of_reaction_abs_error": 3.815392889926443 }, "004020": { "activation_energy_pred": 134.78259751194855, "activation_energy_ref": 118.17919559903385, "activation_energy_abs_error": 16.603401912914705, "enthalpy_of_reaction_pred": 21.34902296429209, "enthalpy_of_reaction_ref": 22.441067977328203, "enthalpy_of_reaction_abs_error": 1.0920450130361132 }, "001552": { "activation_energy_pred": 116.09094238499529, "activation_energy_ref": 101.45985944929998, "activation_energy_abs_error": 14.631082935695304, "enthalpy_of_reaction_pred": 55.92858494920074, "enthalpy_of_reaction_ref": 57.6011280308885, "enthalpy_of_reaction_abs_error": 1.6725430816877633 }, "000480": { "activation_energy_pred": 62.718384974228684, "activation_energy_ref": 123.46296793562942, "activation_energy_abs_error": 60.74458296140074, "enthalpy_of_reaction_pred": 103.6711257554125, "enthalpy_of_reaction_ref": 101.09101541803102, "enthalpy_of_reaction_abs_error": 2.580110337381484 }, "003205": { "activation_energy_pred": 125.42550991527969, "activation_energy_ref": 114.88411291164812, "activation_energy_abs_error": 10.541397003631573, "enthalpy_of_reaction_pred": 38.48679350843304, "enthalpy_of_reaction_ref": 41.189063241821714, "enthalpy_of_reaction_abs_error": 2.7022697333886754 }, "010612": { "activation_energy_pred": 148.3171574291773, "activation_energy_ref": 135.0129402759194, "activation_energy_abs_error": 13.304217153257923, "enthalpy_of_reaction_pred": 81.41004010121105, "enthalpy_of_reaction_ref": 84.83209719698061, "enthalpy_of_reaction_abs_error": 3.42205709576956 }, "006777": { "activation_energy_pred": 65.71355380784371, "activation_energy_ref": 61.137625087518245, "activation_energy_abs_error": 4.575928720325464, "enthalpy_of_reaction_pred": -3.2654096306068823, "enthalpy_of_reaction_ref": 2.188459039956797, "enthalpy_of_reaction_abs_error": 5.453868670563679 }, "003037": { "activation_energy_pred": 91.09366866096389, "activation_energy_ref": 76.03586869480205, "activation_energy_abs_error": 15.057799966161838, "enthalpy_of_reaction_pred": 11.260033209022367, "enthalpy_of_reaction_ref": 10.111818632605718, "enthalpy_of_reaction_abs_error": 1.148214576416649 }, "007497": { "activation_energy_pred": 85.08081092734938, "activation_energy_ref": 73.90732118242886, "activation_energy_abs_error": 11.173489744920516, "enthalpy_of_reaction_pred": 22.339905886678025, "enthalpy_of_reaction_ref": 25.861513185111107, "enthalpy_of_reaction_abs_error": 3.521607298433082 }, "010420": { "activation_energy_pred": 53.39507747715106, "activation_energy_ref": 50.5319486730441, "activation_energy_abs_error": 2.863128804106964, "enthalpy_of_reaction_pred": 10.201590087352088, "enthalpy_of_reaction_ref": 10.136621884943452, "enthalpy_of_reaction_abs_error": 0.06496820240863599 }, "006545": { "activation_energy_pred": 89.51726401169435, "activation_energy_ref": 89.32447030162439, "activation_energy_abs_error": 0.1927937100699637, "enthalpy_of_reaction_pred": 72.87493492875365, "enthalpy_of_reaction_ref": 70.03618795648799, "enthalpy_of_reaction_abs_error": 2.8387469722656533 }, "004212": { "activation_energy_pred": 88.88670215199818, "activation_energy_ref": 60.32199043655419, "activation_energy_abs_error": 28.56471171544399, "enthalpy_of_reaction_pred": 78.43739133400959, "enthalpy_of_reaction_ref": 47.024588762782514, "enthalpy_of_reaction_abs_error": 31.412802571227076 }, "001760": { "activation_energy_pred": 137.99170697652153, "activation_energy_ref": 148.94280784696457, "activation_energy_abs_error": 10.951100870443042, "enthalpy_of_reaction_pred": 59.486755443242146, "enthalpy_of_reaction_ref": 62.66719311702764, "enthalpy_of_reaction_abs_error": 3.180437673785491 }, "002581": { "activation_energy_pred": 86.03791375012952, "activation_energy_ref": 70.3796039870067, "activation_energy_abs_error": 15.658309763122816, "enthalpy_of_reaction_pred": -8.715265703765908, "enthalpy_of_reaction_ref": -5.844705544965109, "enthalpy_of_reaction_abs_error": 2.8705601588007994 }, "009169": { "activation_energy_pred": 111.36172843718668, "activation_energy_ref": 102.59635970016825, "activation_energy_abs_error": 8.765368737018434, "enthalpy_of_reaction_pred": -1.75656518060714, "enthalpy_of_reaction_ref": -0.7780396812304389, "enthalpy_of_reaction_abs_error": 0.9785254993767012 }, "003453": { "activation_energy_pred": 89.38214361321297, "activation_energy_ref": 73.25326212021173, "activation_energy_abs_error": 16.128881493001245, "enthalpy_of_reaction_pred": -8.152264043310424, "enthalpy_of_reaction_ref": -8.167214785382384, "enthalpy_of_reaction_abs_error": 0.014950742071960121 }, "010878": { "activation_energy_pred": 111.722049499891, "activation_energy_ref": 75.360885329952, "activation_energy_abs_error": 36.361164169939, "enthalpy_of_reaction_pred": 81.9280016288103, "enthalpy_of_reaction_ref": 64.62692684459034, "enthalpy_of_reaction_abs_error": 17.301074784219963 }, "011196": { "activation_energy_pred": 86.58965537734912, "activation_energy_ref": 62.3828847745026, "activation_energy_abs_error": 24.206770602846518, "enthalpy_of_reaction_pred": -32.31629530986538, "enthalpy_of_reaction_ref": -31.236673739156686, "enthalpy_of_reaction_abs_error": 1.0796215707086958 }, "009955": { "activation_energy_pred": 121.90111952082952, "activation_energy_ref": 86.29389420579537, "activation_energy_abs_error": 35.60722531503416, "enthalpy_of_reaction_pred": 85.45239202323137, "enthalpy_of_reaction_ref": 72.52375784772448, "enthalpy_of_reaction_abs_error": 12.928634175506886 }, "006121": { "activation_energy_pred": 85.09207096055616, "activation_energy_ref": 86.23362568803714, "activation_energy_abs_error": 1.1415547274809796, "enthalpy_of_reaction_pred": 50.27604827826144, "enthalpy_of_reaction_ref": 55.270045191573445, "enthalpy_of_reaction_abs_error": 4.993996913312003 }, "008887": { "activation_energy_pred": 95.32744114755769, "activation_energy_ref": 71.50623922451632, "activation_energy_abs_error": 23.82120192304137, "enthalpy_of_reaction_pred": 70.62292828696081, "enthalpy_of_reaction_ref": 61.55622779444093, "enthalpy_of_reaction_abs_error": 9.066700492519885 }, "010044": { "activation_energy_pred": 107.73599774387549, "activation_energy_ref": 82.08119917695876, "activation_energy_abs_error": 25.654798566916725, "enthalpy_of_reaction_pred": 24.79459312625113, "enthalpy_of_reaction_ref": 25.22333726560464, "enthalpy_of_reaction_abs_error": 0.42874413935351186 }, "004676": { "activation_energy_pred": 134.1407756190456, "activation_energy_ref": 95.01142837919178, "activation_energy_abs_error": 39.129347239853814, "enthalpy_of_reaction_pred": 92.89527397439815, "enthalpy_of_reaction_ref": 57.17696126041119, "enthalpy_of_reaction_abs_error": 35.71831271398696 }, "001304": { "activation_energy_pred": 113.39979444802157, "activation_energy_ref": 89.42253521960811, "activation_energy_abs_error": 23.97725922841346, "enthalpy_of_reaction_pred": 76.08404439335573, "enthalpy_of_reaction_ref": 59.01919685531175, "enthalpy_of_reaction_abs_error": 17.064847538043978 }, "004444": { "activation_energy_pred": 71.737671574665, "activation_energy_ref": 58.11551045466331, "activation_energy_abs_error": 13.622161120001692, "enthalpy_of_reaction_pred": 51.897493060387205, "enthalpy_of_reaction_ref": 41.92810823075706, "enthalpy_of_reaction_abs_error": 9.969384829630144 }, "005596": { "activation_energy_pred": 104.11026705056429, "activation_energy_ref": 102.88549804571085, "activation_energy_abs_error": 1.2247690048534423, "enthalpy_of_reaction_pred": 41.921103637170745, "enthalpy_of_reaction_ref": 41.62284170006751, "enthalpy_of_reaction_abs_error": 0.29826193710323423 }, "001136": { "activation_energy_pred": 70.91568915042444, "activation_energy_ref": 56.72531635305495, "activation_energy_abs_error": 14.190372797369491, "enthalpy_of_reaction_pred": -10.606951282883529, "enthalpy_of_reaction_ref": -7.435661882802378, "enthalpy_of_reaction_abs_error": 3.1712894000811502 }, "003661": { "activation_energy_pred": 87.6480984990194, "activation_energy_ref": 83.95169020467438, "activation_energy_abs_error": 3.6964082943450194, "enthalpy_of_reaction_pred": 18.894335724733537, "enthalpy_of_reaction_ref": 17.991702676197747, "enthalpy_of_reaction_abs_error": 0.9026330485357903 }, "008289": { "activation_energy_pred": 84.58536946613458, "activation_energy_ref": 71.2281286046491, "activation_energy_abs_error": 13.35724086148548, "enthalpy_of_reaction_pred": 79.9011956511822, "enthalpy_of_reaction_ref": 63.69960134717985, "enthalpy_of_reaction_abs_error": 16.201594304002356 }, "006313": { "activation_energy_pred": 110.15690488382825, "activation_energy_ref": 95.13242732433719, "activation_energy_abs_error": 15.02447755949106, "enthalpy_of_reaction_pred": 96.96014596286113, "enthalpy_of_reaction_ref": 80.26698514207965, "enthalpy_of_reaction_abs_error": 16.693160820781486 }, "010276": { "activation_energy_pred": 103.88506638639956, "activation_energy_ref": 111.37773455164279, "activation_energy_abs_error": 7.492668165243231, "enthalpy_of_reaction_pred": 43.77900911666802, "enthalpy_of_reaction_ref": 23.55334284939454, "enthalpy_of_reaction_abs_error": 20.225666267273482 }, "002575": { "activation_energy_pred": 47.044418747274904, "activation_energy_ref": 50.606188061181456, "activation_energy_abs_error": 3.5617693139065523, "enthalpy_of_reaction_pred": -65.45457304402953, "enthalpy_of_reaction_ref": -57.9241442939383, "enthalpy_of_reaction_abs_error": 7.530428750091232 }, "011162": { "activation_energy_pred": 86.76981590868672, "activation_energy_ref": 72.9562101275078, "activation_energy_abs_error": 13.813605781178921, "enthalpy_of_reaction_pred": 87.25399733666563, "enthalpy_of_reaction_ref": 63.99747594201472, "enthalpy_of_reaction_abs_error": 23.256521394650918 }, "007007": { "activation_energy_pred": 103.74994598788908, "activation_energy_ref": 98.02146910273586, "activation_energy_abs_error": 5.7284768851532135, "enthalpy_of_reaction_pred": 46.233696356241126, "enthalpy_of_reaction_ref": 49.345461897784844, "enthalpy_of_reaction_abs_error": 3.1117655415437184 }, "008873": { "activation_energy_pred": 140.61529471422546, "activation_energy_ref": 98.68310829083202, "activation_energy_abs_error": 41.93218642339343, "enthalpy_of_reaction_pred": 106.11455296180793, "enthalpy_of_reaction_ref": 91.97683214402059, "enthalpy_of_reaction_abs_error": 14.13772081778734 }, "004682": { "activation_energy_pred": 115.50542065809714, "activation_energy_ref": 121.4096742431866, "activation_energy_abs_error": 5.904253585089464, "enthalpy_of_reaction_pred": 111.78960969913169, "enthalpy_of_reaction_ref": 89.21495829350897, "enthalpy_of_reaction_abs_error": 22.574651405622717 }, "005750": { "activation_energy_pred": 62.718384974228684, "activation_energy_ref": 54.507762398105115, "activation_energy_abs_error": 8.21062257612357, "enthalpy_of_reaction_pred": -4.39141295151785, "enthalpy_of_reaction_ref": -2.9719505860703066, "enthalpy_of_reaction_abs_error": 1.4194623654475436 }, "000222": { "activation_energy_pred": 124.05178586376132, "activation_energy_ref": 104.99676896788878, "activation_energy_abs_error": 19.05501689587254, "enthalpy_of_reaction_pred": 41.18920147858444, "enthalpy_of_reaction_ref": 41.44079097986105, "enthalpy_of_reaction_abs_error": 0.2515895012766123 }, "005562": { "activation_energy_pred": 95.82288260874338, "activation_energy_ref": 74.69801496830769, "activation_energy_abs_error": 21.124867640435696, "enthalpy_of_reaction_pred": -0.7656822582357563, "enthalpy_of_reaction_ref": -3.792188646417344, "enthalpy_of_reaction_abs_error": 3.0265063881815877 }, "000010": { "activation_energy_pred": 130.87536598843872, "activation_energy_ref": 122.00038685378968, "activation_energy_abs_error": 8.874979134649038, "enthalpy_of_reaction_pred": 28.75812481585308, "enthalpy_of_reaction_ref": 30.659096407325706, "enthalpy_of_reaction_abs_error": 1.9009715914726257 }, "002747": { "activation_energy_pred": 93.3569353359926, "activation_energy_ref": 115.45343585862429, "activation_energy_abs_error": 22.096500522631686, "enthalpy_of_reaction_pred": 10.302930386271328, "enthalpy_of_reaction_ref": 11.394666763168061, "enthalpy_of_reaction_abs_error": 1.0917363768967334 }, "003695": { "activation_energy_pred": 46.66157761818613, "activation_energy_ref": 61.82533302629599, "activation_energy_abs_error": 15.163755408109864, "enthalpy_of_reaction_pred": -36.27982699943823, "enthalpy_of_reaction_ref": -33.64997506301734, "enthalpy_of_reaction_abs_error": 2.6298519364208914 }, "011350": { "activation_energy_pred": 99.07703220617259, "activation_energy_ref": 98.14691062655766, "activation_energy_abs_error": 0.9301215796149336, "enthalpy_of_reaction_pred": 22.57636658407864, "enthalpy_of_reaction_ref": 23.513132608524757, "enthalpy_of_reaction_abs_error": 0.9367660244461149 }, "010282": { "activation_energy_pred": 72.42453360042418, "activation_energy_ref": 92.35888079396682, "activation_energy_abs_error": 19.934347193542635, "enthalpy_of_reaction_pred": 11.823034869477851, "enthalpy_of_reaction_ref": 49.65769629343413, "enthalpy_of_reaction_abs_error": 37.83466142395628 }, "007235": { "activation_energy_pred": 125.75205087833456, "activation_energy_ref": 113.42131784910453, "activation_energy_abs_error": 12.330733029230032, "enthalpy_of_reaction_pred": 84.42772900123964, "enthalpy_of_reaction_ref": 89.66211782599567, "enthalpy_of_reaction_abs_error": 5.234388824756024 }, "005106": { "activation_energy_pred": 92.03951145050814, "activation_energy_ref": 93.31837593991077, "activation_energy_abs_error": 1.278864489402622, "enthalpy_of_reaction_pred": 78.82023246312747, "enthalpy_of_reaction_ref": 68.74102432539803, "enthalpy_of_reaction_abs_error": 10.079208137729438 }, "000474": { "activation_energy_pred": 92.6813333434402, "activation_energy_ref": 71.0524418343266, "activation_energy_abs_error": 21.6288915091136, "enthalpy_of_reaction_pred": 68.30336144589819, "enthalpy_of_reaction_ref": 51.27491164277308, "enthalpy_of_reaction_abs_error": 17.028449803125113 }, "008619": { "activation_energy_pred": 94.3365582251572, "activation_energy_ref": 84.40083875396522, "activation_energy_abs_error": 9.935719471191987, "enthalpy_of_reaction_pred": 59.0250940816768, "enthalpy_of_reaction_ref": 41.50131577247521, "enthalpy_of_reaction_abs_error": 17.52377830920159 }, "002323": { "activation_energy_pred": 81.03845900529996, "activation_energy_ref": 76.21144100741367, "activation_energy_abs_error": 4.827017997886287, "enthalpy_of_reaction_pred": 50.14092787975096, "enthalpy_of_reaction_ref": 45.17805246901116, "enthalpy_of_reaction_abs_error": 4.962875410739798 }, "007651": { "activation_energy_pred": 155.50105861655902, "activation_energy_ref": 115.79323868977372, "activation_energy_abs_error": 39.707819926785305, "enthalpy_of_reaction_pred": 119.73919314469094, "enthalpy_of_reaction_ref": 100.73293104031472, "enthalpy_of_reaction_abs_error": 19.00626210437622 }, "006783": { "activation_energy_pred": 118.77083028873312, "activation_energy_ref": 105.94215920742135, "activation_energy_abs_error": 12.828671081311768, "enthalpy_of_reaction_pred": 58.642252952588024, "enthalpy_of_reaction_ref": 59.11542091157753, "enthalpy_of_reaction_abs_error": 0.4731679589895066 }, "011734": { "activation_energy_pred": 57.04332823687582, "activation_energy_ref": 58.62199309916468, "activation_energy_abs_error": 1.5786648622888606, "enthalpy_of_reaction_pred": -16.845009680691874, "enthalpy_of_reaction_ref": -25.23245422495529, "enthalpy_of_reaction_abs_error": 8.387444544263417 }, "002111": { "activation_energy_pred": 91.4539897236391, "activation_energy_ref": 90.18530910191475, "activation_energy_abs_error": 1.268680621724343, "enthalpy_of_reaction_pred": 75.30710210191319, "enthalpy_of_reaction_ref": 70.9579040214303, "enthalpy_of_reaction_abs_error": 4.349198080482893 }, "007463": { "activation_energy_pred": 99.96657482965384, "activation_energy_ref": 88.33938525751, "activation_energy_abs_error": 11.627189572143834, "enthalpy_of_reaction_pred": 77.31138801312773, "enthalpy_of_reaction_ref": 69.36092340468895, "enthalpy_of_reaction_abs_error": 7.950464608438779 }, "011506": { "activation_energy_pred": 130.30110429477645, "activation_energy_ref": 100.75960609054891, "activation_energy_abs_error": 29.541498204227537, "enthalpy_of_reaction_pred": -27.15920010014088, "enthalpy_of_reaction_ref": -27.51752625152585, "enthalpy_of_reaction_abs_error": 0.35832615138497204 }, "005334": { "activation_energy_pred": 79.42827425641008, "activation_energy_ref": 42.1814834321558, "activation_energy_abs_error": 37.246790824254276, "enthalpy_of_reaction_pred": 2.49972737240023, "enthalpy_of_reaction_ref": -6.186806378449546, "enthalpy_of_reaction_abs_error": 8.686533750849776 }, "001794": { "activation_energy_pred": 63.68674783021561, "activation_energy_ref": 91.9248794443265, "activation_energy_abs_error": 28.2381316141109, "enthalpy_of_reaction_pred": 35.694305272598285, "enthalpy_of_reaction_ref": 37.0790220448107, "enthalpy_of_reaction_abs_error": 1.384716772212414 }, "000646": { "activation_energy_pred": 91.25130912588793, "activation_energy_ref": 75.6897024786158, "activation_energy_abs_error": 15.561606647272129, "enthalpy_of_reaction_pred": -17.65573207172565, "enthalpy_of_reaction_ref": -18.198973628750537, "enthalpy_of_reaction_abs_error": 0.543241557024885 }, "005768": { "activation_energy_pred": 102.92796356364852, "activation_energy_ref": 97.49395729872049, "activation_energy_abs_error": 5.43400626492803, "enthalpy_of_reaction_pred": 30.953831291612005, "enthalpy_of_reaction_ref": 33.94885768904351, "enthalpy_of_reaction_abs_error": 2.995026397431502 }, "008077": { "activation_energy_pred": 95.55264181172242, "activation_energy_ref": 70.63430988494656, "activation_energy_abs_error": 24.918331926775863, "enthalpy_of_reaction_pred": -7.431621917960001, "enthalpy_of_reaction_ref": -7.030035945819691, "enthalpy_of_reaction_abs_error": 0.40158597214031033 }, "007803": { "activation_energy_pred": 121.02283693052595, "activation_energy_ref": 116.51024309944478, "activation_energy_abs_error": 4.512593831081176, "enthalpy_of_reaction_pred": 33.1044976345147, "enthalpy_of_reaction_ref": 35.498912207840476, "enthalpy_of_reaction_abs_error": 2.3944145733257756 }, "009999": { "activation_energy_pred": 59.81329640629701, "activation_energy_ref": 55.46006151672918, "activation_energy_abs_error": 4.35323488956783, "enthalpy_of_reaction_pred": 57.80901049511158, "enthalpy_of_reaction_ref": 48.41357045332552, "enthalpy_of_reaction_abs_error": 9.39544004178606 }, "010088": { "activation_energy_pred": 124.1306060962379, "activation_energy_ref": 93.35393715146347, "activation_energy_abs_error": 30.77666894477443, "enthalpy_of_reaction_pred": 70.42024768920965, "enthalpy_of_reaction_ref": 65.06703994801501, "enthalpy_of_reaction_abs_error": 5.3532077411946375 }, "009397": { "activation_energy_pred": 81.3199598355568, "activation_energy_ref": 71.95049539639149, "activation_energy_abs_error": 9.369464439165313, "enthalpy_of_reaction_pred": -10.1340298881114, "enthalpy_of_reaction_ref": -11.571858112933114, "enthalpy_of_reaction_abs_error": 1.4378282248217147 }, "008245": { "activation_energy_pred": 120.2571546723193, "activation_energy_ref": 81.86727775377221, "activation_energy_abs_error": 38.38987691854709, "enthalpy_of_reaction_pred": 24.772073059837567, "enthalpy_of_reaction_ref": 29.911066361528356, "enthalpy_of_reaction_abs_error": 5.138993301690789 }, "011368": { "activation_energy_pred": 119.0861112185521, "activation_energy_ref": 95.82658304824145, "activation_energy_abs_error": 23.25952817031066, "enthalpy_of_reaction_pred": 55.827244650310604, "enthalpy_of_reaction_ref": 58.538646227127174, "enthalpy_of_reaction_abs_error": 2.71140157681657 }, "000814": { "activation_energy_pred": 106.29471349311643, "activation_energy_ref": 92.14563312765677, "activation_energy_abs_error": 14.149080365459668, "enthalpy_of_reaction_pred": 18.51149459561566, "enthalpy_of_reaction_ref": 19.59392713851412, "enthalpy_of_reaction_abs_error": 1.0824325428984594 }, "004488": { "activation_energy_pred": 103.47970519086812, "activation_energy_ref": 75.29847229871666, "activation_energy_abs_error": 28.181232892151456, "enthalpy_of_reaction_pred": 11.260033209022367, "enthalpy_of_reaction_ref": 11.759070098341908, "enthalpy_of_reaction_abs_error": 0.49903688931954093 }, "000028": { "activation_energy_pred": 137.28232488434878, "activation_energy_ref": 121.11938008797006, "activation_energy_abs_error": 16.162944796378724, "enthalpy_of_reaction_pred": 34.92862301436253, "enthalpy_of_reaction_ref": 37.66960532576195, "enthalpy_of_reaction_abs_error": 2.7409823113994207 }, "008621": { "activation_energy_pred": 90.21538607066032, "activation_energy_ref": 86.72493251852575, "activation_energy_abs_error": 3.490453552134568, "enthalpy_of_reaction_pred": 82.06312202732079, "enthalpy_of_reaction_ref": 64.1945464774326, "enthalpy_of_reaction_abs_error": 17.86857554988819 }, "007669": { "activation_energy_pred": 94.56175888935104, "activation_energy_ref": 65.87115252151852, "activation_energy_abs_error": 28.690606367832515, "enthalpy_of_reaction_pred": 14.300242175464518, "enthalpy_of_reaction_ref": 15.73342982129543, "enthalpy_of_reaction_abs_error": 1.4331876458309125 }, "005902": { "activation_energy_pred": 98.59285077816457, "activation_energy_ref": 78.40733427737723, "activation_energy_abs_error": 20.185516500787344, "enthalpy_of_reaction_pred": 78.52747159969294, "enthalpy_of_reaction_ref": 47.903313213959336, "enthalpy_of_reaction_abs_error": 30.624158385733608 }, "008413": { "activation_energy_pred": 130.84158588878927, "activation_energy_ref": 110.45234674058156, "activation_energy_abs_error": 20.389239148207707, "enthalpy_of_reaction_pred": 28.668044550169725, "enthalpy_of_reaction_ref": 29.381700957310386, "enthalpy_of_reaction_abs_error": 0.713656407140661 }, "002129": { "activation_energy_pred": 99.86523453077825, "activation_energy_ref": 104.6471519517072, "activation_energy_abs_error": 4.781917420928949, "enthalpy_of_reaction_pred": 84.45024906763865, "enthalpy_of_reaction_ref": 93.23497077221691, "enthalpy_of_reaction_abs_error": 8.78472170457826 }, "006589": { "activation_energy_pred": 126.84427409959608, "activation_energy_ref": 87.45382854610216, "activation_energy_abs_error": 39.39044555349392, "enthalpy_of_reaction_pred": 35.22138387779705, "enthalpy_of_reaction_ref": 16.67138401104603, "enthalpy_of_reaction_abs_error": 18.549999866751023 }, "002915": { "activation_energy_pred": 115.4716405585059, "activation_energy_ref": 85.80877028868417, "activation_energy_abs_error": 29.662870269821724, "enthalpy_of_reaction_pred": 6.7222398257872555, "enthalpy_of_reaction_ref": 9.806450194388162, "enthalpy_of_reaction_abs_error": 3.084210368600907 }, "009707": { "activation_energy_pred": 127.92523728765082, "activation_energy_ref": 100.75801278129802, "activation_energy_abs_error": 27.167224506352795, "enthalpy_of_reaction_pred": 12.69005742657464, "enthalpy_of_reaction_ref": 17.40230130928103, "enthalpy_of_reaction_abs_error": 4.712243882706389 }, "004018": { "activation_energy_pred": 109.68398348905612, "activation_energy_ref": 85.21393023463315, "activation_energy_abs_error": 24.470053254422965, "enthalpy_of_reaction_pred": 58.57469275331823, "enthalpy_of_reaction_ref": 44.81791858267388, "enthalpy_of_reaction_abs_error": 13.756774170644348 }, "004824": { "activation_energy_pred": 109.7515436882968, "activation_energy_ref": 90.57894879265223, "activation_energy_abs_error": 19.17259489564458, "enthalpy_of_reaction_pred": 82.07438206052757, "enthalpy_of_reaction_ref": 78.66935900630779, "enthalpy_of_reaction_abs_error": 3.4050230542197824 }, "001758": { "activation_energy_pred": 104.94350950804073, "activation_energy_ref": 89.27336216683034, "activation_energy_abs_error": 15.670147341210395, "enthalpy_of_reaction_pred": 58.16933155778679, "enthalpy_of_reaction_ref": 42.09929513078532, "enthalpy_of_reaction_abs_error": 16.07003642700147 }, "009535": { "activation_energy_pred": 108.7719207991322, "activation_energy_ref": 105.41592607941129, "activation_energy_abs_error": 3.3559947197209112, "enthalpy_of_reaction_pred": 40.37847908755066, "enthalpy_of_reaction_ref": 37.97506663540844, "enthalpy_of_reaction_abs_error": 2.40341245214222 }, "003833": { "activation_energy_pred": 82.87384441835457, "activation_energy_ref": 114.43882624382968, "activation_energy_abs_error": 31.564981825475115, "enthalpy_of_reaction_pred": 37.94631191439112, "enthalpy_of_reaction_ref": 34.26256114707212, "enthalpy_of_reaction_abs_error": 3.6837507673189975 }, "010418": { "activation_energy_pred": 108.88452113120002, "activation_energy_ref": 125.75697826960823, "activation_energy_abs_error": 16.87245713840821, "enthalpy_of_reaction_pred": 35.76186547183897, "enthalpy_of_reaction_ref": 37.32319067858043, "enthalpy_of_reaction_abs_error": 1.5613252067414578 }, "006925": { "activation_energy_pred": 88.16606002661865, "activation_energy_ref": 82.50968773051864, "activation_energy_abs_error": 5.656372296100017, "enthalpy_of_reaction_pred": 67.42507885562372, "enthalpy_of_reaction_ref": 63.94781252229586, "enthalpy_of_reaction_abs_error": 3.4772663333278615 }, "009151": { "activation_energy_pred": 89.62986434379127, "activation_energy_ref": 81.64680130413035, "activation_energy_abs_error": 7.9830630396609195, "enthalpy_of_reaction_pred": 64.88031135036726, "enthalpy_of_reaction_ref": 67.5186974106764, "enthalpy_of_reaction_abs_error": 2.6383860603091307 }, "008083": { "activation_energy_pred": 96.54352473412291, "activation_energy_ref": 71.89887628072756, "activation_energy_abs_error": 24.644648453395348, "enthalpy_of_reaction_pred": 17.633212005341193, "enthalpy_of_reaction_ref": 16.753959862224292, "enthalpy_of_reaction_abs_error": 0.8792521431169007 }, "010840": { "activation_energy_pred": 121.09039712979575, "activation_energy_ref": 108.93747222141246, "activation_energy_abs_error": 12.152924908383284, "enthalpy_of_reaction_pred": 44.27445057785371, "enthalpy_of_reaction_ref": 35.517416583083104, "enthalpy_of_reaction_abs_error": 8.757033994770609 }, "006119": { "activation_energy_pred": 110.95636724165524, "activation_energy_ref": 90.83909538577427, "activation_energy_abs_error": 20.117271855880972, "enthalpy_of_reaction_pred": 104.89846937521361, "enthalpy_of_reaction_ref": 81.53587407391751, "enthalpy_of_reaction_abs_error": 23.362595301296096 }, "009363": { "activation_energy_pred": 158.24850671956665, "activation_energy_ref": 136.37527170288377, "activation_energy_abs_error": 21.873235016682884, "enthalpy_of_reaction_pred": 81.68028089823201, "enthalpy_of_reaction_ref": 104.29022225414519, "enthalpy_of_reaction_abs_error": 22.60994135591318 }, "003659": { "activation_energy_pred": 68.40470174478833, "activation_energy_ref": 55.17916124072508, "activation_energy_abs_error": 13.225540504063247, "enthalpy_of_reaction_pred": 16.236967887409264, "enthalpy_of_reaction_ref": 9.496734872664092, "enthalpy_of_reaction_abs_error": 6.740233014745172 }, "001932": { "activation_energy_pred": 76.68082615340245, "activation_energy_ref": 56.478178909339476, "activation_energy_abs_error": 20.202647244062973, "enthalpy_of_reaction_pred": 3.918491556745721, "enthalpy_of_reaction_ref": 6.434844109986443, "enthalpy_of_reaction_abs_error": 2.516352553240722 }, "002116": { "activation_energy_pred": 108.47915993566858, "activation_energy_ref": 107.33560669448343, "activation_energy_abs_error": 1.1435532411851455, "enthalpy_of_reaction_pred": 36.75274839423946, "enthalpy_of_reaction_ref": 38.21942402393324, "enthalpy_of_reaction_abs_error": 1.466675629693782 }, "007464": { "activation_energy_pred": 182.7278189159406, "activation_energy_ref": 144.08471012336668, "activation_energy_abs_error": 38.64310879257391, "enthalpy_of_reaction_pred": 105.57407136776601, "enthalpy_of_reaction_ref": 63.84569583856501, "enthalpy_of_reaction_abs_error": 41.728375529201 }, "011501": { "activation_energy_pred": 121.81103925514617, "activation_energy_ref": 130.66088581475196, "activation_energy_abs_error": 8.849846559605794, "enthalpy_of_reaction_pred": 88.7515817534877, "enthalpy_of_reaction_ref": 54.89068253317964, "enthalpy_of_reaction_abs_error": 33.860899220308056 }, "005333": { "activation_energy_pred": 114.13169660663698, "activation_energy_ref": 76.31216681649676, "activation_energy_abs_error": 37.81952979014022, "enthalpy_of_reaction_pred": 103.20946439387626, "enthalpy_of_reaction_ref": 69.75026409089332, "enthalpy_of_reaction_abs_error": 33.459200302982936 }, "001793": { "activation_energy_pred": 185.81306801520986, "activation_energy_ref": 151.8100939982396, "activation_energy_abs_error": 34.002974016970256, "enthalpy_of_reaction_pred": 149.66836141428212, "enthalpy_of_reaction_ref": 116.38972714837291, "enthalpy_of_reaction_abs_error": 33.278634265909204 }, "000641": { "activation_energy_pred": 113.73759544428322, "activation_energy_ref": 93.38023230756517, "activation_energy_abs_error": 20.35736313671805, "enthalpy_of_reaction_pred": 38.5093135748466, "enthalpy_of_reaction_ref": 40.375560867920285, "enthalpy_of_reaction_abs_error": 1.866247293073684 }, "005101": { "activation_energy_pred": 86.2968945139146, "activation_energy_ref": 111.31323956948472, "activation_energy_abs_error": 25.016345055570127, "enthalpy_of_reaction_pred": 78.32479100191267, "enthalpy_of_reaction_ref": 79.90837848820956, "enthalpy_of_reaction_abs_error": 1.5835874862968922 }, "000473": { "activation_energy_pred": 85.38483182399068, "activation_energy_ref": 68.03976971266093, "activation_energy_abs_error": 17.345062111329753, "enthalpy_of_reaction_pred": 69.75590572986403, "enthalpy_of_reaction_ref": 31.16035823596758, "enthalpy_of_reaction_abs_error": 38.59554749389645 }, "002324": { "activation_energy_pred": 90.64326733260532, "activation_energy_ref": 94.76728804613231, "activation_energy_abs_error": 4.124020713526988, "enthalpy_of_reaction_pred": 17.74581233743811, "enthalpy_of_reaction_ref": 20.97860411426518, "enthalpy_of_reaction_abs_error": 3.232791776827071 }, "007656": { "activation_energy_pred": 100.70973702147603, "activation_energy_ref": 97.62864266426186, "activation_energy_abs_error": 3.0810943572141696, "enthalpy_of_reaction_pred": 42.94576665919158, "enthalpy_of_reaction_ref": 45.896647866262356, "enthalpy_of_reaction_abs_error": 2.950881207070779 }, "011733": { "activation_energy_pred": 48.92484429318574, "activation_energy_ref": 56.415317585284356, "activation_energy_abs_error": 7.4904732920986135, "enthalpy_of_reaction_pred": -115.07753939618124, "enthalpy_of_reaction_ref": -108.92614831138053, "enthalpy_of_reaction_abs_error": 6.151391084800707 }, "006784": { "activation_energy_pred": 106.47487402448314, "activation_energy_ref": 86.94962244314956, "activation_energy_abs_error": 19.525251581333578, "enthalpy_of_reaction_pred": 37.180629656184465, "enthalpy_of_reaction_ref": 42.512962224922376, "enthalpy_of_reaction_abs_error": 5.332332568737911 }, "005565": { "activation_energy_pred": 112.96065315286978, "activation_energy_ref": 74.66645776905352, "activation_energy_abs_error": 38.29419538381626, "enthalpy_of_reaction_pred": 101.97086074086837, "enthalpy_of_reaction_ref": 68.44821774793672, "enthalpy_of_reaction_abs_error": 33.52264299293165 }, "000017": { "activation_energy_pred": 60.10605726973154, "activation_energy_ref": 46.446044815384084, "activation_energy_abs_error": 13.660012454347452, "enthalpy_of_reaction_pred": -6.575859394069994, "enthalpy_of_reaction_ref": -8.071118678315543, "enthalpy_of_reaction_abs_error": 1.4952592842455488 }, "002740": { "activation_energy_pred": 91.97195125126746, "activation_energy_ref": 77.0956567938556, "activation_energy_abs_error": 14.87629445741186, "enthalpy_of_reaction_pred": 40.040678091259906, "enthalpy_of_reaction_ref": 34.33255311200628, "enthalpy_of_reaction_abs_error": 5.7081249792536255 }, "003692": { "activation_energy_pred": 87.50171806730214, "activation_energy_ref": 61.54668770552962, "activation_energy_abs_error": 25.955030361772515, "enthalpy_of_reaction_pred": 13.793540681042941, "enthalpy_of_reaction_ref": 32.8742637555697, "enthalpy_of_reaction_abs_error": 19.08072307452676 }, "011357": { "activation_energy_pred": 82.423443089996, "activation_energy_ref": 87.54967904597288, "activation_energy_abs_error": 5.126235955976881, "enthalpy_of_reaction_pred": 0.33780099626164883, "enthalpy_of_reaction_ref": 0.6502615005010739, "enthalpy_of_reaction_abs_error": 0.31246050423942506 }, "007232": { "activation_energy_pred": 105.66415163344936, "activation_energy_ref": 126.11095955123892, "activation_energy_abs_error": 20.446807917789556, "enthalpy_of_reaction_pred": 83.57196647734963, "enthalpy_of_reaction_ref": 86.75180956406984, "enthalpy_of_reaction_abs_error": 3.1798430867202114 }, "010285": { "activation_energy_pred": 108.5917602677946, "activation_energy_ref": 107.4531484391191, "activation_energy_abs_error": 1.1386118286754936, "enthalpy_of_reaction_pred": 50.557549108489184, "enthalpy_of_reaction_ref": 89.3062795556616, "enthalpy_of_reaction_abs_error": 38.74873044717242 }, "002572": { "activation_energy_pred": 65.36449277834618, "activation_energy_ref": 53.48087286259397, "activation_energy_abs_error": 11.883619915752206, "enthalpy_of_reaction_pred": -53.732878473441815, "enthalpy_of_reaction_ref": -50.13949403393781, "enthalpy_of_reaction_abs_error": 3.593384439504007 }, "011959": { "activation_energy_pred": 84.99073066166602, "activation_energy_ref": 71.67153186560608, "activation_energy_abs_error": 13.319198796059936, "enthalpy_of_reaction_pred": 12.566197061270941, "enthalpy_of_reaction_ref": 16.20995861585834, "enthalpy_of_reaction_abs_error": 3.6437615545873996 }, "008048": { "activation_energy_pred": 90.57570713336463, "activation_energy_ref": 82.92275925542344, "activation_energy_abs_error": 7.6529478779411875, "enthalpy_of_reaction_pred": 89.83254494157154, "enthalpy_of_reaction_ref": 63.84817807766376, "enthalpy_of_reaction_abs_error": 25.98436686390778 }, "011165": { "activation_energy_pred": 112.91561302004266, "activation_energy_ref": 115.80885012084036, "activation_energy_abs_error": 2.8932371007977054, "enthalpy_of_reaction_pred": 15.369945330312476, "enthalpy_of_reaction_ref": 16.706171126978006, "enthalpy_of_reaction_abs_error": 1.3362257966655307 }, "008874": { "activation_energy_pred": 117.48718650289811, "activation_energy_ref": 123.77262640497065, "activation_energy_abs_error": 6.2854399020725396, "enthalpy_of_reaction_pred": 107.69095761104836, "enthalpy_of_reaction_ref": 97.15471288823755, "enthalpy_of_reaction_abs_error": 10.536244722810807 }, "007000": { "activation_energy_pred": 94.8319996863429, "activation_energy_ref": 101.26422434180859, "activation_energy_abs_error": 6.432224655465689, "enthalpy_of_reaction_pred": 65.39827287796652, "enthalpy_of_reaction_ref": 58.568861246458255, "enthalpy_of_reaction_abs_error": 6.829411631508265 }, "004685": { "activation_energy_pred": 90.30546633631457, "activation_energy_ref": 71.59923794504721, "activation_energy_abs_error": 18.70622839126736, "enthalpy_of_reaction_pred": 12.070755600056145, "enthalpy_of_reaction_ref": 15.006320062064333, "enthalpy_of_reaction_abs_error": 2.9355644620081875 }, "005757": { "activation_energy_pred": 135.7284403014928, "activation_energy_ref": 96.48635338770691, "activation_energy_abs_error": 39.2420869137859, "enthalpy_of_reaction_pred": 27.18172016655444, "enthalpy_of_reaction_ref": 28.093035123922164, "enthalpy_of_reaction_abs_error": 0.911314957367722 }, "000225": { "activation_energy_pred": 78.95535286163795, "activation_energy_ref": 64.37400307352073, "activation_energy_abs_error": 14.581349788117222, "enthalpy_of_reaction_pred": 28.386543719941983, "enthalpy_of_reaction_ref": 30.095307717187097, "enthalpy_of_reaction_abs_error": 1.7087639972451143 }, "004443": { "activation_energy_pred": 143.64424364746083, "activation_energy_ref": 135.55063925663126, "activation_energy_abs_error": 8.093604390829569, "enthalpy_of_reaction_pred": 80.19395651464583, "enthalpy_of_reaction_ref": 87.05920153204352, "enthalpy_of_reaction_abs_error": 6.865245017397683 }, "005591": { "activation_energy_pred": 46.80795804987429, "activation_energy_ref": 44.22149626357714, "activation_energy_abs_error": 2.58646178629715, "enthalpy_of_reaction_pred": 20.527040540036978, "enthalpy_of_reaction_ref": 23.47006167753716, "enthalpy_of_reaction_abs_error": 2.943021137500182 }, "001131": { "activation_energy_pred": 105.61911150059314, "activation_energy_ref": 84.42846335150534, "activation_energy_abs_error": 21.190648149087792, "enthalpy_of_reaction_pred": 90.66578739901888, "enthalpy_of_reaction_ref": 51.92359476874117, "enthalpy_of_reaction_abs_error": 38.742192630277714 }, "003666": { "activation_energy_pred": 124.41210692646564, "activation_energy_ref": 95.4286028118513, "activation_energy_abs_error": 28.983504114614334, "enthalpy_of_reaction_pred": 72.79611469630618, "enthalpy_of_reaction_ref": 36.73226044763578, "enthalpy_of_reaction_abs_error": 36.063854248670395 }, "006314": { "activation_energy_pred": 69.31676443471224, "activation_energy_ref": 71.34544639108935, "activation_energy_abs_error": 2.0286819563771132, "enthalpy_of_reaction_pred": 13.534559917228762, "enthalpy_of_reaction_ref": 9.472287041717209, "enthalpy_of_reaction_abs_error": 4.062272875511553 }, "010271": { "activation_energy_pred": 104.58318844536552, "activation_energy_ref": 99.3093748340325, "activation_energy_abs_error": 5.273813611333026, "enthalpy_of_reaction_pred": 56.21008577939938, "enthalpy_of_reaction_ref": 53.86542998152436, "enthalpy_of_reaction_abs_error": 2.3446557978750207 }, "002586": { "activation_energy_pred": 94.85451975278556, "activation_energy_ref": 72.1374415687751, "activation_energy_abs_error": 22.71707818401046, "enthalpy_of_reaction_pred": 75.84758369595511, "enthalpy_of_reaction_ref": 46.76414786762325, "enthalpy_of_reaction_abs_error": 29.083435828331858 }, "003454": { "activation_energy_pred": 63.911948494409444, "activation_energy_ref": 49.66106670946465, "activation_energy_abs_error": 14.250881784944795, "enthalpy_of_reaction_pred": 15.336165230692131, "enthalpy_of_reaction_ref": 17.043640438700095, "enthalpy_of_reaction_abs_error": 1.7074752080079634 }, "006126": { "activation_energy_pred": 99.50491346811759, "activation_energy_ref": 93.59235547689605, "activation_energy_abs_error": 5.912557991221547, "enthalpy_of_reaction_pred": 107.33063654837315, "enthalpy_of_reaction_ref": 77.61615561496001, "enthalpy_of_reaction_abs_error": 29.714480933413142 }, "009952": { "activation_energy_pred": 74.81166064069839, "activation_energy_ref": 62.92360872720019, "activation_energy_abs_error": 11.888051913498202, "enthalpy_of_reaction_pred": 39.70287709499826, "enthalpy_of_reaction_ref": 35.569364074472105, "enthalpy_of_reaction_abs_error": 4.133513020526152 }, "011191": { "activation_energy_pred": 70.19504702504491, "activation_energy_ref": 46.22851144775632, "activation_energy_abs_error": 23.966535577288596, "enthalpy_of_reaction_pred": -34.11790062329965, "enthalpy_of_reaction_ref": -32.879840494832024, "enthalpy_of_reaction_abs_error": 1.2380601284676231 }, "010043": { "activation_energy_pred": 61.99774284884916, "activation_energy_ref": 57.46112979380996, "activation_energy_abs_error": 4.536613055039197, "enthalpy_of_reaction_pred": 21.664303894125624, "enthalpy_of_reaction_ref": 23.433613544038963, "enthalpy_of_reaction_abs_error": 1.769309649913339 }, "008880": { "activation_energy_pred": 103.72742592147551, "activation_energy_ref": 89.2641217764176, "activation_energy_abs_error": 14.463304145057919, "enthalpy_of_reaction_pred": 56.59292690854636, "enthalpy_of_reaction_ref": 55.48133327130927, "enthalpy_of_reaction_abs_error": 1.1115936372370925 }, "004671": { "activation_energy_pred": 118.88343062083004, "activation_energy_ref": 81.17791118202149, "activation_energy_abs_error": 37.70551943880855, "enthalpy_of_reaction_pred": 27.62086146173533, "enthalpy_of_reaction_ref": 28.661383109458257, "enthalpy_of_reaction_abs_error": 1.040521647722926 }, "001303": { "activation_energy_pred": 111.27164817153243, "activation_energy_ref": 97.26462600045488, "activation_energy_abs_error": 14.007022171077551, "enthalpy_of_reaction_pred": 10.26915028662188, "enthalpy_of_reaction_ref": 16.783526601531776, "enthalpy_of_reaction_abs_error": 6.514376314909896 }, "003030": { "activation_energy_pred": 68.95644337203703, "activation_energy_ref": 46.59773104346823, "activation_energy_abs_error": 22.3587123285688, "enthalpy_of_reaction_pred": 5.021974811243126, "enthalpy_of_reaction_ref": 5.831291149894241, "enthalpy_of_reaction_abs_error": 0.8093163386511151 }, "010427": { "activation_energy_pred": 91.90439105199766, "activation_energy_ref": 81.02487530658254, "activation_energy_abs_error": 10.87951574541512, "enthalpy_of_reaction_pred": 24.434272063575918, "enthalpy_of_reaction_ref": 22.12715882170596, "enthalpy_of_reaction_abs_error": 2.3071132418699563 }, "007490": { "activation_energy_pred": 86.85989617437008, "activation_energy_ref": 60.045840218896046, "activation_energy_abs_error": 26.814055955474032, "enthalpy_of_reaction_pred": 39.365076098707505, "enthalpy_of_reaction_ref": 35.94278528512223, "enthalpy_of_reaction_abs_error": 3.4222908135852776 }, "006542": { "activation_energy_pred": 71.95161220562295, "activation_energy_ref": 67.93441043654457, "activation_energy_abs_error": 4.017201769078383, "enthalpy_of_reaction_pred": 5.359775807475671, "enthalpy_of_reaction_ref": 7.607712486817036, "enthalpy_of_reaction_abs_error": 2.2479366793413647 }, "004215": { "activation_energy_pred": 90.59822719974909, "activation_energy_ref": 83.1945563145564, "activation_energy_abs_error": 7.403670885192696, "enthalpy_of_reaction_pred": 67.63901948655257, "enthalpy_of_reaction_ref": 70.21032967304927, "enthalpy_of_reaction_abs_error": 2.571310186496703 }, "001767": { "activation_energy_pred": 166.43455086249742, "activation_energy_ref": 122.76206466535223, "activation_energy_abs_error": 43.67248619714519, "enthalpy_of_reaction_pred": 109.70650355546968, "enthalpy_of_reaction_ref": 106.14476870596991, "enthalpy_of_reaction_abs_error": 3.5617348494997714 }, "004027": { "activation_energy_pred": 142.77722109036404, "activation_energy_ref": 135.16273707308574, "activation_energy_abs_error": 7.614484017278301, "enthalpy_of_reaction_pred": 82.10816216014791, "enthalpy_of_reaction_ref": 85.6122430509713, "enthalpy_of_reaction_abs_error": 3.5040808908233885 }, "001555": { "activation_energy_pred": 118.63570989022264, "activation_energy_ref": 94.23771794838831, "activation_energy_abs_error": 24.397991941834334, "enthalpy_of_reaction_pred": 102.09472110617207, "enthalpy_of_reaction_ref": 79.00089019609732, "enthalpy_of_reaction_abs_error": 23.093830910074757 }, "000487": { "activation_energy_pred": 85.99287361727329, "activation_energy_ref": 91.9891549863678, "activation_energy_abs_error": 5.996281369094504, "enthalpy_of_reaction_pred": 68.79880290711299, "enthalpy_of_reaction_ref": 88.9892748958664, "enthalpy_of_reaction_abs_error": 20.190471988753416 }, "003202": { "activation_energy_pred": 80.98215883926605, "activation_energy_ref": 52.181011382024735, "activation_energy_abs_error": 28.801147457241314, "enthalpy_of_reaction_pred": 34.07286049047252, "enthalpy_of_reaction_ref": 33.35828451102134, "enthalpy_of_reaction_abs_error": 0.7145759794511832 }, "009738": { "activation_energy_pred": 95.21484081546078, "activation_energy_ref": 74.11836811035755, "activation_energy_abs_error": 21.096472705103224, "enthalpy_of_reaction_pred": 11.237513142608805, "enthalpy_of_reaction_ref": 12.655964148434578, "enthalpy_of_reaction_abs_error": 1.4184510058257729 }, "010615": { "activation_energy_pred": 97.57944778935052, "activation_energy_ref": 71.78288994377363, "activation_energy_abs_error": 25.7965578455769, "enthalpy_of_reaction_pred": 79.67599498701748, "enthalpy_of_reaction_ref": 66.88846331342938, "enthalpy_of_reaction_abs_error": 12.787531673588092 }, "006770": { "activation_energy_pred": 118.27538882751833, "activation_energy_ref": 114.13214198101196, "activation_energy_abs_error": 4.143246846506372, "enthalpy_of_reaction_pred": 18.128653466526885, "enthalpy_of_reaction_ref": 19.979670250293566, "enthalpy_of_reaction_abs_error": 1.8510167837666813 }, "007602": { "activation_energy_pred": 87.71565869823098, "activation_energy_ref": 71.12602183551644, "activation_energy_abs_error": 16.589636862714542, "enthalpy_of_reaction_pred": -12.521156928443816, "enthalpy_of_reaction_ref": -10.181373411731329, "enthalpy_of_reaction_abs_error": 2.3397835167124867 }, "011767": { "activation_energy_pred": 108.36655960360076, "activation_energy_ref": 114.0433038365154, "activation_energy_abs_error": 5.676744232914643, "enthalpy_of_reaction_pred": 98.09740931697888, "enthalpy_of_reaction_ref": 92.55170886343694, "enthalpy_of_reaction_abs_error": 5.54570045354194 }, "002370": { "activation_energy_pred": 93.85237679716374, "activation_energy_ref": 85.2276561253675, "activation_energy_abs_error": 8.62472067179624, "enthalpy_of_reaction_pred": 80.0250560164859, "enthalpy_of_reaction_ref": 64.16103835124522, "enthalpy_of_reaction_abs_error": 15.86401766524068 }, "009798": { "activation_energy_pred": 127.42979582646512, "activation_energy_ref": 98.76266651184415, "activation_energy_abs_error": 28.66712931462098, "enthalpy_of_reaction_pred": 60.837959428317845, "enthalpy_of_reaction_ref": 63.930425553175155, "enthalpy_of_reaction_abs_error": 3.09246612485731 }, "005969": { "activation_energy_pred": 122.63302167941583, "activation_energy_ref": 105.7287736145372, "activation_energy_abs_error": 16.90424806487863, "enthalpy_of_reaction_pred": 36.34738719870802, "enthalpy_of_reaction_ref": 37.78744407053455, "enthalpy_of_reaction_abs_error": 1.4400568718265276 }, "000427": { "activation_energy_pred": 115.16761966183549, "activation_energy_ref": 99.6273511921172, "activation_energy_abs_error": 15.540268469718285, "enthalpy_of_reaction_pred": 76.91728685080307, "enthalpy_of_reaction_ref": 62.94965325598605, "enthalpy_of_reaction_abs_error": 13.967633594817016 }, "005155": { "activation_energy_pred": 115.96708201969159, "activation_energy_ref": 103.14474340979359, "activation_energy_abs_error": 12.822338609897997, "enthalpy_of_reaction_pred": 22.56510655087186, "enthalpy_of_reaction_ref": 23.0508819129318, "enthalpy_of_reaction_abs_error": 0.48577536205993965 }, "004087": { "activation_energy_pred": 109.6952435222338, "activation_energy_ref": 130.08205578578054, "activation_energy_abs_error": 20.386812263546744, "enthalpy_of_reaction_pred": 81.995561828051, "enthalpy_of_reaction_ref": 92.75573000722216, "enthalpy_of_reaction_abs_error": 10.76016817917116 }, "000615": { "activation_energy_pred": 95.0797204169503, "activation_energy_ref": 90.87309209082741, "activation_energy_abs_error": 4.206628326122882, "enthalpy_of_reaction_pred": 70.29638732387684, "enthalpy_of_reaction_ref": 79.61460661294404, "enthalpy_of_reaction_abs_error": 9.318219289067201 }, "005367": { "activation_energy_pred": 47.69750067341374, "activation_energy_ref": 51.38057319019572, "activation_energy_abs_error": 3.6830725167819764, "enthalpy_of_reaction_pred": -14.05252144485712, "enthalpy_of_reaction_ref": -14.147065346565796, "enthalpy_of_reaction_abs_error": 0.09454390170867555 }, "007430": { "activation_energy_pred": 90.6545273658121, "activation_energy_ref": 110.94413298825384, "activation_energy_abs_error": 20.28960562244174, "enthalpy_of_reaction_pred": -10.460570851166267, "enthalpy_of_reaction_ref": -7.2716722024197225, "enthalpy_of_reaction_abs_error": 3.1888986487465445 }, "010487": { "activation_energy_pred": 197.3433420212532, "activation_energy_ref": 139.74896425625775, "activation_energy_abs_error": 57.59437776499544, "enthalpy_of_reaction_pred": 115.91078185365768, "enthalpy_of_reaction_ref": 68.22554350915016, "enthalpy_of_reaction_abs_error": 47.685238344507525 }, "011555": { "activation_energy_pred": 117.84750756560243, "activation_energy_ref": 120.87115109156002, "activation_energy_abs_error": 3.0236435259575956, "enthalpy_of_reaction_pred": 60.24117766824202, "enthalpy_of_reaction_ref": 57.6480492343544, "enthalpy_of_reaction_abs_error": 2.593128433887614 }, "003090": { "activation_energy_pred": 84.64166963219759, "activation_energy_ref": 72.52770036406582, "activation_energy_abs_error": 12.113969268131768, "enthalpy_of_reaction_pred": 67.3124785234977, "enthalpy_of_reaction_ref": 43.341071763745276, "enthalpy_of_reaction_abs_error": 23.971406759752426 }, "008478": { "activation_energy_pred": 81.95052169522387, "activation_energy_ref": 83.02355296100723, "activation_energy_abs_error": 1.0730312657833565, "enthalpy_of_reaction_pred": 48.30554246666725, "enthalpy_of_reaction_ref": 53.72777787677478, "enthalpy_of_reaction_abs_error": 5.4222354101075325 }, "002142": { "activation_energy_pred": 125.5381102473475, "activation_energy_ref": 100.37995364828384, "activation_energy_abs_error": 25.15815659906366, "enthalpy_of_reaction_pred": 105.6416315670067, "enthalpy_of_reaction_ref": 75.10050072250306, "enthalpy_of_reaction_abs_error": 30.54113084450364 }, "000271": { "activation_energy_pred": 130.96544625409297, "activation_energy_ref": 109.95206457973109, "activation_energy_abs_error": 21.01338167436188, "enthalpy_of_reaction_pred": 38.813334471487906, "enthalpy_of_reaction_ref": 36.47816041010083, "enthalpy_of_reaction_abs_error": 2.335174061387079 }, "005703": { "activation_energy_pred": 130.8866260216455, "activation_energy_ref": 63.101865274307784, "activation_energy_abs_error": 67.78476074733771, "enthalpy_of_reaction_pred": 132.35043033881811, "enthalpy_of_reaction_ref": 40.97644992481219, "enthalpy_of_reaction_abs_error": 91.37398041400593 }, "011131": { "activation_energy_pred": 132.5418509033625, "activation_energy_ref": 114.01044367655413, "activation_energy_abs_error": 18.53140722680837, "enthalpy_of_reaction_pred": 40.15327842338593, "enthalpy_of_reaction_ref": 33.39626426954055, "enthalpy_of_reaction_abs_error": 6.757014153845375 }, "006186": { "activation_energy_pred": 94.92207995202625, "activation_energy_ref": 87.57518146935035, "activation_energy_abs_error": 7.346898482675897, "enthalpy_of_reaction_pred": 97.11778642778518, "enthalpy_of_reaction_ref": 79.25663161012926, "enthalpy_of_reaction_abs_error": 17.861154817655915 }, "007054": { "activation_energy_pred": 100.9124176192272, "activation_energy_ref": 90.7512686609698, "activation_energy_abs_error": 10.1611489582574, "enthalpy_of_reaction_pred": 22.857867414306384, "enthalpy_of_reaction_ref": 22.87235001474619, "enthalpy_of_reaction_abs_error": 0.014482600439805537 }, "008820": { "activation_energy_pred": 83.57196647732053, "activation_energy_ref": 79.54821090472979, "activation_energy_abs_error": 4.023755572590744, "enthalpy_of_reaction_pred": 13.084158588870196, "enthalpy_of_reaction_ref": 11.774570836831117, "enthalpy_of_reaction_abs_error": 1.3095877520390786 }, "002526": { "activation_energy_pred": 74.63150010936079, "activation_energy_ref": 46.09342516644392, "activation_energy_abs_error": 28.538074942916865, "enthalpy_of_reaction_pred": 0.3040208966413047, "enthalpy_of_reaction_ref": -0.7078524981916416, "enthalpy_of_reaction_abs_error": 1.0118733948329464 }, "007868": { "activation_energy_pred": 98.4577303796541, "activation_energy_ref": 83.83111100058886, "activation_energy_abs_error": 14.626619379065232, "enthalpy_of_reaction_pred": 55.827244650310604, "enthalpy_of_reaction_ref": 50.3561674625671, "enthalpy_of_reaction_abs_error": 5.471077187743504 }, "011303": { "activation_energy_pred": 80.396637112397, "activation_energy_ref": 71.77211962259025, "activation_energy_abs_error": 8.624517489806749, "enthalpy_of_reaction_pred": 54.76880152866943, "enthalpy_of_reaction_ref": 44.49944774710457, "enthalpy_of_reaction_abs_error": 10.26935378156486 }, "007266": { "activation_energy_pred": 140.2774937179638, "activation_energy_ref": 134.62825891014654, "activation_energy_abs_error": 5.649234807817265, "enthalpy_of_reaction_pred": 90.23790613707388, "enthalpy_of_reaction_ref": 62.66836574397166, "enthalpy_of_reaction_abs_error": 27.569540393102216 }, "002714": { "activation_energy_pred": 130.09842369699618, "activation_energy_ref": 119.9456114860368, "activation_energy_abs_error": 10.152812210959382, "enthalpy_of_reaction_pred": 88.90922221841174, "enthalpy_of_reaction_ref": 62.326455673377495, "enthalpy_of_reaction_abs_error": 26.582766545034247 }, "000043": { "activation_energy_pred": 72.19933293623035, "activation_energy_ref": 47.94740836578421, "activation_energy_abs_error": 24.251924570446135, "enthalpy_of_reaction_pred": 50.51250897566206, "enthalpy_of_reaction_ref": 13.335891032736981, "enthalpy_of_reaction_abs_error": 37.17661794292508 }, "001191": { "activation_energy_pred": 95.90170284121996, "activation_energy_ref": 78.76074383515515, "activation_energy_abs_error": 17.140959006064804, "enthalpy_of_reaction_pred": -17.723292270995444, "enthalpy_of_reaction_ref": -8.579023322032299, "enthalpy_of_reaction_abs_error": 9.144268948963145 }, "005531": { "activation_energy_pred": 109.22232212746167, "activation_energy_ref": 99.77874042000622, "activation_energy_abs_error": 9.44358170745545, "enthalpy_of_reaction_pred": -32.90181703676353, "enthalpy_of_reaction_ref": -30.550437372759916, "enthalpy_of_reaction_abs_error": 2.351379664003616 }, "000285": { "activation_energy_pred": 104.33546771475812, "activation_energy_ref": 86.82211239720345, "activation_energy_abs_error": 17.51335531755467, "enthalpy_of_reaction_pred": 97.82716851995792, "enthalpy_of_reaction_ref": 80.09235616447404, "enthalpy_of_reaction_abs_error": 17.734812355483882 }, "001357": { "activation_energy_pred": 71.1183697481465, "activation_energy_ref": 48.323337982816156, "activation_energy_abs_error": 22.79503176533035, "enthalpy_of_reaction_pred": 11.913115135132102, "enthalpy_of_reaction_ref": 13.612837308930466, "enthalpy_of_reaction_abs_error": 1.6997221737983637 }, "004625": { "activation_energy_pred": 81.25239963628701, "activation_energy_ref": 60.9560384733777, "activation_energy_abs_error": 20.296361162909307, "enthalpy_of_reaction_pred": 13.579600050084991, "enthalpy_of_reaction_ref": 15.875999403797323, "enthalpy_of_reaction_abs_error": 2.2963993537123315 }, "009906": { "activation_energy_pred": 94.94460001846892, "activation_energy_ref": 93.460261788161, "activation_energy_abs_error": 1.4843382303079125, "enthalpy_of_reaction_pred": 38.89215470396448, "enthalpy_of_reaction_ref": 38.12456555382232, "enthalpy_of_reaction_abs_error": 0.7675891501421575 }, "006172": { "activation_energy_pred": 90.91350812962628, "activation_energy_ref": 86.75014314995497, "activation_energy_abs_error": 4.163364979671314, "enthalpy_of_reaction_pred": 21.776904226251645, "enthalpy_of_reaction_ref": 25.801703878794797, "enthalpy_of_reaction_abs_error": 4.024799652543152 }, "010017": { "activation_energy_pred": 49.026184592046775, "activation_energy_ref": 54.91450147412252, "activation_energy_abs_error": 5.888316882075742, "enthalpy_of_reaction_pred": -10.066469688870711, "enthalpy_of_reaction_ref": -10.53848665577243, "enthalpy_of_reaction_abs_error": 0.47201696690171957 }, "003400": { "activation_energy_pred": 85.4974321560876, "activation_energy_ref": 76.9511419319897, "activation_energy_abs_error": 8.546290224097902, "enthalpy_of_reaction_pred": 44.18437031219946, "enthalpy_of_reaction_ref": 39.074716582050314, "enthalpy_of_reaction_abs_error": 5.109653730149148 }, "006340": { "activation_energy_pred": 91.92691111844033, "activation_energy_ref": 74.2366284787422, "activation_energy_abs_error": 17.690282639698125, "enthalpy_of_reaction_pred": 55.53448378687608, "enthalpy_of_reaction_ref": 58.55179255013354, "enthalpy_of_reaction_abs_error": 3.0173087632574607 }, "010225": { "activation_energy_pred": 69.11408383696107, "activation_energy_ref": 76.31232582734083, "activation_energy_abs_error": 7.198241990379756, "enthalpy_of_reaction_pred": 79.60843478774768, "enthalpy_of_reaction_ref": 32.642832120356616, "enthalpy_of_reaction_abs_error": 46.96560266739107 }, "007292": { "activation_energy_pred": 79.99127591686556, "activation_energy_ref": 54.48664475980331, "activation_energy_abs_error": 25.50463115706225, "enthalpy_of_reaction_pred": 19.817658447893336, "enthalpy_of_reaction_ref": 19.49087609318667, "enthalpy_of_reaction_abs_error": 0.3267823547066655 }, "009308": { "activation_energy_pred": 71.50121087726438, "activation_energy_ref": 61.911728966777446, "activation_energy_abs_error": 9.589481910486938, "enthalpy_of_reaction_pred": 58.28193188988371, "enthalpy_of_reaction_ref": 45.09554187883623, "enthalpy_of_reaction_abs_error": 13.186390011047479 }, "003632": { "activation_energy_pred": 134.05069535339135, "activation_energy_ref": 114.77785071218386, "activation_energy_abs_error": 19.272844641207485, "enthalpy_of_reaction_pred": 73.78699761870666, "enthalpy_of_reaction_ref": 67.19119150569895, "enthalpy_of_reaction_abs_error": 6.595806113007711 }, "001165": { "activation_energy_pred": 92.28723218111554, "activation_energy_ref": 74.92347497254377, "activation_energy_abs_error": 17.36375720857177, "enthalpy_of_reaction_pred": 8.737785770179471, "enthalpy_of_reaction_ref": 10.168088785634609, "enthalpy_of_reaction_abs_error": 1.430303015455138 }, "004417": { "activation_energy_pred": 73.04383542691357, "activation_energy_ref": 72.3063651677221, "activation_energy_abs_error": 0.7374702591914684, "enthalpy_of_reaction_pred": -8.7828259030357, "enthalpy_of_reaction_ref": -9.920665887882933, "enthalpy_of_reaction_abs_error": 1.1378399848472327 }, "001959": { "activation_energy_pred": 114.26681700511836, "activation_energy_ref": 82.75175539992051, "activation_energy_abs_error": 31.515061605197843, "enthalpy_of_reaction_pred": 98.87435160839232, "enthalpy_of_reaction_ref": 47.075621847383445, "enthalpy_of_reaction_abs_error": 51.79872976100887 }, "010641": { "activation_energy_pred": 108.63680040062172, "activation_energy_ref": 112.83023174476693, "activation_energy_abs_error": 4.1934313441452105, "enthalpy_of_reaction_pred": 95.71028227664647, "enthalpy_of_reaction_ref": 91.56620458015823, "enthalpy_of_reaction_abs_error": 4.144077696488239 }, "006724": { "activation_energy_pred": 107.37567668120028, "activation_energy_ref": 88.03405403054785, "activation_energy_abs_error": 19.341622650652425, "enthalpy_of_reaction_pred": 7.521702183614252, "enthalpy_of_reaction_ref": 10.189823391236132, "enthalpy_of_reaction_abs_error": 2.66812120762188 }, "011793": { "activation_energy_pred": 147.61903537021135, "activation_energy_ref": 130.66966486015008, "activation_energy_abs_error": 16.94937051006127, "enthalpy_of_reaction_pred": 149.75844167993637, "enthalpy_of_reaction_ref": 130.3070463501499, "enthalpy_of_reaction_abs_error": 19.451395329786465 }, "003256": { "activation_energy_pred": 76.42184538958827, "activation_energy_ref": 114.48442635161337, "activation_energy_abs_error": 38.062580962025095, "enthalpy_of_reaction_pred": 30.627290328528034, "enthalpy_of_reaction_ref": 31.912492632807698, "enthalpy_of_reaction_abs_error": 1.2852023042796645 }, "002384": { "activation_energy_pred": 91.44272969043232, "activation_energy_ref": 85.03193435881985, "activation_energy_abs_error": 6.410795331612462, "enthalpy_of_reaction_pred": -16.05680735607166, "enthalpy_of_reaction_ref": -18.17912180244457, "enthalpy_of_reaction_abs_error": 2.1223144463729113 }, "001501": { "activation_energy_pred": 111.91347006443539, "activation_energy_ref": 103.2809683069936, "activation_energy_abs_error": 8.632501757441787, "enthalpy_of_reaction_pred": 68.93392330562347, "enthalpy_of_reaction_ref": 67.74834302836098, "enthalpy_of_reaction_abs_error": 1.1855802772624884 }, "004073": { "activation_energy_pred": 89.20198308184627, "activation_energy_ref": 66.25220838867244, "activation_energy_abs_error": 22.949774693173822, "enthalpy_of_reaction_pred": -10.629471349326195, "enthalpy_of_reaction_ref": -9.344529004039941, "enthalpy_of_reaction_abs_error": 1.2849423452862538 }, "001733": { "activation_energy_pred": 91.00358839530963, "activation_energy_ref": 91.61446652037557, "activation_energy_abs_error": 0.6108781250659376, "enthalpy_of_reaction_pred": 18.398894263547845, "enthalpy_of_reaction_ref": 20.592565508239204, "enthalpy_of_reaction_abs_error": 2.193671244691359 }, "005393": { "activation_energy_pred": 98.67167101064115, "activation_energy_ref": 77.87388303366606, "activation_energy_abs_error": 20.797787976975087, "enthalpy_of_reaction_pred": 76.66956612019567, "enthalpy_of_reaction_ref": 46.311599597742315, "enthalpy_of_reaction_abs_error": 30.357966522453353 }, "004241": { "activation_energy_pred": 100.07917516175075, "activation_energy_ref": 51.3280741807248, "activation_energy_abs_error": 48.75110098102596, "enthalpy_of_reaction_pred": 17.115250477712834, "enthalpy_of_reaction_ref": 17.327072276064428, "enthalpy_of_reaction_abs_error": 0.21182179835159332 }, "010473": { "activation_energy_pred": 107.15047601703554, "activation_energy_ref": 87.90137085941387, "activation_energy_abs_error": 19.24910515762167, "enthalpy_of_reaction_pred": 96.72368526546052, "enthalpy_of_reaction_ref": 74.30027971166419, "enthalpy_of_reaction_abs_error": 22.42340555379633 }, "003858": { "activation_energy_pred": 123.79280509994715, "activation_energy_ref": 107.66944617780973, "activation_energy_abs_error": 16.123358922137413, "enthalpy_of_reaction_pred": 23.938830602361122, "enthalpy_of_reaction_ref": 25.43960130706546, "enthalpy_of_reaction_abs_error": 1.5007707047043368 }, "006516": { "activation_energy_pred": 77.80682947431342, "activation_energy_ref": 69.86518635999528, "activation_energy_abs_error": 7.94164311431814, "enthalpy_of_reaction_pred": 64.99291168246418, "enthalpy_of_reaction_ref": 56.502581685141195, "enthalpy_of_reaction_abs_error": 8.490329997322988 }, "003064": { "activation_energy_pred": 128.93864027646487, "activation_energy_ref": 98.06345230885199, "activation_energy_abs_error": 30.875187967612874, "enthalpy_of_reaction_pred": 9.807488925056532, "enthalpy_of_reaction_ref": 8.549950495391386, "enthalpy_of_reaction_abs_error": 1.2575384296651464 }, "000840": { "activation_energy_pred": 74.02345831607818, "activation_energy_ref": 55.892388043605024, "activation_energy_abs_error": 18.131070272473153, "enthalpy_of_reaction_pred": 12.363516463490669, "enthalpy_of_reaction_ref": 13.43422257952625, "enthalpy_of_reaction_abs_error": 1.0707061160355806 }, "001992": { "activation_energy_pred": 83.99984773926553, "activation_energy_ref": 67.22646236870787, "activation_energy_abs_error": 16.773385370557662, "enthalpy_of_reaction_pred": 71.87279197314638, "enthalpy_of_reaction_ref": 52.81785760898492, "enthalpy_of_reaction_abs_error": 19.054934364161454 }, "007259": { "activation_energy_pred": 101.8357403423579, "activation_energy_ref": 94.68132954245084, "activation_energy_abs_error": 7.154410799907055, "enthalpy_of_reaction_pred": 109.13224186180742, "enthalpy_of_reaction_ref": 78.4061102574342, "enthalpy_of_reaction_abs_error": 30.726131604373222 }, "008211": { "activation_energy_pred": 104.92098944162717, "activation_energy_ref": 104.49982371399528, "activation_energy_abs_error": 0.4211657276318874, "enthalpy_of_reaction_pred": -11.440193740359973, "enthalpy_of_reaction_ref": -9.359659888403257, "enthalpy_of_reaction_abs_error": 2.080533851956716 }, "011932": { "activation_energy_pred": 107.26307634910336, "activation_energy_ref": 92.72123154564179, "activation_energy_abs_error": 14.541844803461572, "enthalpy_of_reaction_pred": 24.27663159862277, "enthalpy_of_reaction_ref": 25.552564366196748, "enthalpy_of_reaction_abs_error": 1.275932767573977 }, "002519": { "activation_energy_pred": 69.65456543097389, "activation_energy_ref": 44.53929974287166, "activation_energy_abs_error": 25.115265688102227, "enthalpy_of_reaction_pred": 47.044418747274904, "enthalpy_of_reaction_ref": 10.923598555789795, "enthalpy_of_reaction_abs_error": 36.12082019148511 }, "006985": { "activation_energy_pred": 97.42180732442648, "activation_energy_ref": 76.05805328741553, "activation_energy_abs_error": 21.36375403701095, "enthalpy_of_reaction_pred": 75.44222250042367, "enthalpy_of_reaction_ref": 59.68052021792391, "enthalpy_of_reaction_abs_error": 15.761702282499755 }, "007857": { "activation_energy_pred": 122.84696231040289, "activation_energy_ref": 105.52689510176424, "activation_energy_abs_error": 17.320067208638648, "enthalpy_of_reaction_pred": 75.32962216832675, "enthalpy_of_reaction_ref": 73.62002376141027, "enthalpy_of_reaction_abs_error": 1.7095984069164842 }, "008023": { "activation_energy_pred": 79.968755850452, "activation_energy_ref": 78.8578002199938, "activation_energy_abs_error": 1.110955630458193, "enthalpy_of_reaction_pred": -0.7882023246202152, "enthalpy_of_reaction_ref": -5.195089877175633, "enthalpy_of_reaction_abs_error": 4.406887552555418 }, "003893": { "activation_energy_pred": 98.41269024679787, "activation_energy_ref": 85.81131483952049, "activation_energy_abs_error": 12.601375407277374, "enthalpy_of_reaction_pred": 13.838580813870067, "enthalpy_of_reaction_ref": 13.516112625657115, "enthalpy_of_reaction_abs_error": 0.32246818821295165 }, "002941": { "activation_energy_pred": 113.20837388347718, "activation_energy_ref": 108.14159759200993, "activation_energy_abs_error": 5.066776291467249, "enthalpy_of_reaction_pred": 68.74250274104998, "enthalpy_of_reaction_ref": 65.51759142015362, "enthalpy_of_reaction_abs_error": 3.2249113208963536 }, "008447": { "activation_energy_pred": 82.06312202732079, "activation_energy_ref": 81.84839618261321, "activation_energy_abs_error": 0.21472584470757283, "enthalpy_of_reaction_pred": -12.093275666498812, "enthalpy_of_reaction_ref": -10.245908868237166, "enthalpy_of_reaction_abs_error": 1.8473667982616462 }, "009595": { "activation_energy_pred": 92.35479238035623, "activation_energy_ref": 68.38457925341208, "activation_energy_abs_error": 23.970213126944145, "enthalpy_of_reaction_pred": 95.30492108114413, "enthalpy_of_reaction_ref": 64.3403700729832, "enthalpy_of_reaction_abs_error": 30.964551008160925 }, "005358": { "activation_energy_pred": 42.51788539724657, "activation_energy_ref": 39.267649947607424, "activation_energy_abs_error": 3.250235449639149, "enthalpy_of_reaction_pred": -12.205875998566626, "enthalpy_of_reaction_ref": -12.533901888527907, "enthalpy_of_reaction_abs_error": 0.3280258899612818 }, "005956": { "activation_energy_pred": 108.74940073268954, "activation_energy_ref": 82.31101196326199, "activation_energy_abs_error": 26.438388769427547, "enthalpy_of_reaction_pred": 20.898621635948075, "enthalpy_of_reaction_ref": 20.67325148929376, "enthalpy_of_reaction_abs_error": 0.22537014665431343 }, "004884": { "activation_energy_pred": 106.50865412410349, "activation_energy_ref": 89.88480223040096, "activation_energy_abs_error": 16.623851893702522, "enthalpy_of_reaction_pred": 21.157602399762254, "enthalpy_of_reaction_ref": 20.517736261244863, "enthalpy_of_reaction_abs_error": 0.6398661385173909 }, "000418": { "activation_energy_pred": 107.53331714612432, "activation_energy_ref": 75.17306911572814, "activation_energy_abs_error": 32.36024803039618, "enthalpy_of_reaction_pred": 9.323307497048518, "enthalpy_of_reaction_ref": 6.469544315856183, "enthalpy_of_reaction_abs_error": 2.8537631811923347 }, "011758": { "activation_energy_pred": 76.7709064190858, "activation_energy_ref": 100.12674649391556, "activation_energy_abs_error": 23.355840074829757, "enthalpy_of_reaction_pred": 47.539860208460595, "enthalpy_of_reaction_ref": 49.56258267792873, "enthalpy_of_reaction_abs_error": 2.0227224694681354 }, "008675": { "activation_energy_pred": 145.77238992394996, "activation_energy_ref": 136.0100802158995, "activation_energy_abs_error": 9.762309708050452, "enthalpy_of_reaction_pred": 46.03101575846085, "enthalpy_of_reaction_ref": 47.8647762897599, "enthalpy_of_reaction_abs_error": 1.833760531299049 }, "003867": { "activation_energy_pred": 63.55162743170513, "activation_energy_ref": 53.54939877716242, "activation_energy_abs_error": 10.002228654542705, "enthalpy_of_reaction_pred": 39.97311789201922, "enthalpy_of_reaction_ref": 3.935005593171809, "enthalpy_of_reaction_abs_error": 36.03811229884741 }, "006529": { "activation_energy_pred": 78.25723080267198, "activation_energy_ref": 49.59922998287948, "activation_energy_abs_error": 28.658000819792505, "enthalpy_of_reaction_pred": 0.6756019925524015, "enthalpy_of_reaction_ref": 0.4003225408960134, "enthalpy_of_reaction_abs_error": 0.2752794516563881 }, "002189": { "activation_energy_pred": 111.40676857001381, "activation_energy_ref": 78.93083648424363, "activation_energy_abs_error": 32.47593208577018, "enthalpy_of_reaction_pred": 17.971013001573738, "enthalpy_of_reaction_ref": 19.11195896647405, "enthalpy_of_reaction_abs_error": 1.140945964900311 }, "009561": { "activation_energy_pred": 111.93599013084895, "activation_energy_ref": 118.95716255198931, "activation_energy_abs_error": 7.021172421140363, "enthalpy_of_reaction_pred": 22.148485322133638, "enthalpy_of_reaction_ref": 22.854034080635756, "enthalpy_of_reaction_abs_error": 0.7055487585021183 }, "004870": { "activation_energy_pred": 61.75002211827086, "activation_energy_ref": 37.630962540744804, "activation_energy_abs_error": 24.11905957752606, "enthalpy_of_reaction_pred": 20.695941038167803, "enthalpy_of_reaction_ref": 21.454757030733163, "enthalpy_of_reaction_abs_error": 0.7588159925653599 }, "003269": { "activation_energy_pred": 94.25773799268063, "activation_energy_ref": 72.880154601502, "activation_energy_abs_error": 21.377583391178632, "enthalpy_of_reaction_pred": 8.51258510601474, "enthalpy_of_reaction_ref": 11.56942607453675, "enthalpy_of_reaction_abs_error": 3.0568409685220104 }, "008681": { "activation_energy_pred": 61.75002211827086, "activation_energy_ref": 65.07122556155082, "activation_energy_abs_error": 3.3212034432799555, "enthalpy_of_reaction_pred": 40.71628008381231, "enthalpy_of_reaction_ref": 33.08916365422192, "enthalpy_of_reaction_abs_error": 7.627116429590387 }, "009753": { "activation_energy_pred": 76.50066562206484, "activation_energy_ref": 60.91113119875081, "activation_energy_abs_error": 15.589534423314035, "enthalpy_of_reaction_pred": 7.454141984373564, "enthalpy_of_reaction_ref": 4.998707531398395, "enthalpy_of_reaction_abs_error": 2.455434452975169 }, "000088": { "activation_energy_pred": 72.0416924713063, "activation_energy_ref": 64.45005144592142, "activation_energy_abs_error": 7.591641025384888, "enthalpy_of_reaction_pred": 29.737747705017682, "enthalpy_of_reaction_ref": 31.737432116933633, "enthalpy_of_reaction_abs_error": 1.9996844119159505 }, "004428": { "activation_energy_pred": 66.72695679665776, "activation_energy_ref": 67.81911279121414, "activation_energy_abs_error": 1.0921559945563786, "enthalpy_of_reaction_pred": -19.41229725233279, "enthalpy_of_reaction_ref": -18.548890531732468, "enthalpy_of_reaction_abs_error": 0.8634067206003238 }, "001966": { "activation_energy_pred": 132.350430338789, "activation_energy_ref": 104.17374602064956, "activation_energy_abs_error": 28.17668431813945, "enthalpy_of_reaction_pred": -12.858957924705464, "enthalpy_of_reaction_ref": -18.14919600225403, "enthalpy_of_reaction_abs_error": 5.290238077548565 }, "009337": { "activation_energy_pred": 58.50713255404844, "activation_energy_ref": 136.611191599397, "activation_energy_abs_error": 78.10405904534855, "enthalpy_of_reaction_pred": 77.08618734893389, "enthalpy_of_reaction_ref": 78.81071680533933, "enthalpy_of_reaction_abs_error": 1.7245294564054348 }, "009939": { "activation_energy_pred": 92.35479238035623, "activation_energy_ref": 61.919875231717015, "activation_energy_abs_error": 30.434917148639215, "enthalpy_of_reaction_pred": 75.21702183622983, "enthalpy_of_reaction_ref": 48.81930909099174, "enthalpy_of_reaction_abs_error": 26.397712745238096 }, "010028": { "activation_energy_pred": 115.3477801931731, "activation_energy_ref": 95.29949769965606, "activation_energy_abs_error": 20.048282493517036, "enthalpy_of_reaction_pred": 5.427336006745463, "enthalpy_of_reaction_ref": 4.747408319526585, "enthalpy_of_reaction_abs_error": 0.6799276872188784 }, "009105": { "activation_energy_pred": 140.20993351869402, "activation_energy_ref": 114.36256740477984, "activation_energy_abs_error": 25.847366113914177, "enthalpy_of_reaction_pred": 56.39024631076609, "enthalpy_of_reaction_ref": 59.35793310860754, "enthalpy_of_reaction_abs_error": 2.967686797841452 }, "006971": { "activation_energy_pred": 112.89309295359999, "activation_energy_ref": 97.69662327310652, "activation_energy_abs_error": 15.196469680493465, "enthalpy_of_reaction_pred": 25.94311651357566, "enthalpy_of_reaction_ref": 25.986580650525866, "enthalpy_of_reaction_abs_error": 0.04346413695020601 }, "010814": { "activation_energy_pred": 140.18741345228045, "activation_energy_ref": 127.28883451229194, "activation_energy_abs_error": 12.89857893998851, "enthalpy_of_reaction_pred": 44.92753250399255, "enthalpy_of_reaction_ref": 47.57092923883465, "enthalpy_of_reaction_abs_error": 2.6433967348420992 }, "001368": { "activation_energy_pred": 79.15803345938912, "activation_energy_ref": 44.95956817356637, "activation_energy_abs_error": 34.19846528582275, "enthalpy_of_reaction_pred": 3.2428895641933195, "enthalpy_of_reaction_ref": 1.841722794168163, "enthalpy_of_reaction_abs_error": 1.4011667700251564 }, "001734": { "activation_energy_pred": 135.18795870748, "activation_energy_ref": 126.83095893808058, "activation_energy_abs_error": 8.356999769399408, "enthalpy_of_reaction_pred": 99.17837250503362, "enthalpy_of_reaction_ref": 94.3950589778251, "enthalpy_of_reaction_abs_error": 4.78331352720852 }, "005394": { "activation_energy_pred": 186.30850947642466, "activation_energy_ref": 151.8517325760913, "activation_energy_abs_error": 34.45677690033335, "enthalpy_of_reaction_pred": 154.99435712213744, "enthalpy_of_reaction_ref": 115.81384842193802, "enthalpy_of_reaction_abs_error": 39.180508700199425 }, "004246": { "activation_energy_pred": 59.38541514435201, "activation_energy_ref": 47.238208416616544, "activation_energy_abs_error": 12.147206727735465, "enthalpy_of_reaction_pred": -0.6756019925524015, "enthalpy_of_reaction_ref": -0.7320883564534597, "enthalpy_of_reaction_abs_error": 0.05648636390105821 }, "010474": { "activation_energy_pred": 106.20463322746218, "activation_energy_ref": 66.4864505759324, "activation_energy_abs_error": 39.71818265152979, "enthalpy_of_reaction_pred": 61.95270271602203, "enthalpy_of_reaction_ref": 46.435612533503445, "enthalpy_of_reaction_abs_error": 15.517090182518587 }, "006511": { "activation_energy_pred": 98.2100096490758, "activation_energy_ref": 67.24236176389968, "activation_energy_abs_error": 30.96764788517612, "enthalpy_of_reaction_pred": 44.79241210548207, "enthalpy_of_reaction_ref": 37.0976755162701, "enthalpy_of_reaction_abs_error": 7.694736589211971 }, "003063": { "activation_energy_pred": 67.14357802536688, "activation_energy_ref": 55.428306714689825, "activation_energy_abs_error": 11.715271310677053, "enthalpy_of_reaction_pred": 13.376919452304719, "enthalpy_of_reaction_ref": 6.415297190571437, "enthalpy_of_reaction_abs_error": 6.961622261733282 }, "009559": { "activation_energy_pred": 94.22395789306029, "activation_energy_ref": 82.95130829993286, "activation_energy_abs_error": 11.272649593127426, "enthalpy_of_reaction_pred": 52.61813518573763, "enthalpy_of_reaction_ref": 67.2263427026337, "enthalpy_of_reaction_abs_error": 14.608207516896073 }, "010646": { "activation_energy_pred": 102.78158313193126, "activation_energy_ref": 102.60209356775158, "activation_energy_abs_error": 0.17948956417967565, "enthalpy_of_reaction_pred": 41.36936200992204, "enthalpy_of_reaction_ref": 42.15907757965033, "enthalpy_of_reaction_abs_error": 0.7897155697282869 }, "011794": { "activation_energy_pred": 71.1183697481465, "activation_energy_ref": 65.25701084148022, "activation_energy_abs_error": 5.861358906666283, "enthalpy_of_reaction_pred": 19.52489758442971, "enthalpy_of_reaction_ref": 21.730905930657173, "enthalpy_of_reaction_abs_error": 2.2060083462274633 }, "006723": { "activation_energy_pred": 98.79553137591574, "activation_energy_ref": 69.1612351508229, "activation_energy_abs_error": 29.63429622509284, "enthalpy_of_reaction_pred": 101.47541927965358, "enthalpy_of_reaction_ref": 66.59654152428266, "enthalpy_of_reaction_abs_error": 34.87887775537092 }, "003251": { "activation_energy_pred": 154.26245496355114, "activation_energy_ref": 148.05183334453613, "activation_energy_abs_error": 6.210621619015001, "enthalpy_of_reaction_pred": 130.54882502535474, "enthalpy_of_reaction_ref": 121.45565863774391, "enthalpy_of_reaction_abs_error": 9.093166387610836 }, "002383": { "activation_energy_pred": 79.20307359221624, "activation_energy_ref": 70.86860942660132, "activation_energy_abs_error": 8.334464165614918, "enthalpy_of_reaction_pred": 46.35755672151572, "enthalpy_of_reaction_ref": 46.04008629836608, "enthalpy_of_reaction_abs_error": 0.31747042314964347 }, "001506": { "activation_energy_pred": 89.90010514081223, "activation_energy_ref": 69.89378585625673, "activation_energy_abs_error": 20.006319284555502, "enthalpy_of_reaction_pred": 92.9290540740185, "enthalpy_of_reaction_ref": 68.28021596031613, "enthalpy_of_reaction_abs_error": 24.648838113702368 }, "004848": { "activation_energy_pred": 135.00779817611328, "activation_energy_ref": 115.20254710066365, "activation_energy_abs_error": 19.805251075449632, "enthalpy_of_reaction_pred": 18.2412537985947, "enthalpy_of_reaction_ref": 19.170132543862564, "enthalpy_of_reaction_abs_error": 0.9288787452678662 }, "004074": { "activation_energy_pred": 110.28076524913195, "activation_energy_ref": 96.06114739875193, "activation_energy_abs_error": 14.219617850380018, "enthalpy_of_reaction_pred": 17.49809160680161, "enthalpy_of_reaction_ref": 20.35980844765436, "enthalpy_of_reaction_abs_error": 2.8617168408527505 }, "006347": { "activation_energy_pred": 128.81477991116117, "activation_energy_ref": 101.74353808612796, "activation_energy_abs_error": 27.071241825033212, "enthalpy_of_reaction_pred": 99.8089343647298, "enthalpy_of_reaction_ref": 53.115194365527714, "enthalpy_of_reaction_abs_error": 46.69373999920208 }, "007295": { "activation_energy_pred": 91.34138939157128, "activation_energy_ref": 113.9268675125495, "activation_energy_abs_error": 22.585478120978223, "enthalpy_of_reaction_pred": 21.866984491935, "enthalpy_of_reaction_ref": 18.198837835690938, "enthalpy_of_reaction_abs_error": 3.668146656244062 }, "010222": { "activation_energy_pred": 76.63578602057532, "activation_energy_ref": 48.51571681824862, "activation_energy_abs_error": 28.120069202326704, "enthalpy_of_reaction_pred": 1.373724051489262, "enthalpy_of_reaction_ref": 0.7660791628586594, "enthalpy_of_reaction_abs_error": 0.6076448886306025 }, "003635": { "activation_energy_pred": 85.39609185719746, "activation_energy_ref": 79.34858747260296, "activation_energy_abs_error": 6.047504384594504, "enthalpy_of_reaction_pred": 16.59728895011358, "enthalpy_of_reaction_ref": 15.259942251141183, "enthalpy_of_reaction_abs_error": 1.3373466989723966 }, "001162": { "activation_energy_pred": 74.51889977729297, "activation_energy_ref": 68.40424853711738, "activation_energy_abs_error": 6.11465124017559, "enthalpy_of_reaction_pred": 11.14743287692545, "enthalpy_of_reaction_ref": 13.126791141199647, "enthalpy_of_reaction_abs_error": 1.9793582642741967 }, "004410": { "activation_energy_pred": 66.36663573395344, "activation_energy_ref": 54.59085412483546, "activation_energy_abs_error": 11.775781609117985, "enthalpy_of_reaction_pred": -33.58867906249361, "enthalpy_of_reaction_ref": -36.49063655297505, "enthalpy_of_reaction_abs_error": 2.9019574904814363 }, "000282": { "activation_energy_pred": 123.52256430292618, "activation_energy_ref": 113.93007427410339, "activation_energy_abs_error": 9.592490028822795, "enthalpy_of_reaction_pred": 29.46750690799672, "enthalpy_of_reaction_ref": 31.749676771607483, "enthalpy_of_reaction_abs_error": 2.2821698636107612 }, "001350": { "activation_energy_pred": 110.01052445211099, "activation_energy_ref": 103.45549161208328, "activation_energy_abs_error": 6.555032840027707, "enthalpy_of_reaction_pred": 17.17155064374674, "enthalpy_of_reaction_ref": 16.787231919384794, "enthalpy_of_reaction_abs_error": 0.3843187243619468 }, "004622": { "activation_energy_pred": 82.78376415270031, "activation_energy_ref": 61.79080419326783, "activation_energy_abs_error": 20.992959959432483, "enthalpy_of_reaction_pred": 52.80955575031112, "enthalpy_of_reaction_ref": 45.84664803871419, "enthalpy_of_reaction_abs_error": 6.962907711596927 }, "006175": { "activation_energy_pred": 129.09628074140346, "activation_energy_ref": 97.51677398163883, "activation_energy_abs_error": 31.579506759764627, "enthalpy_of_reaction_pred": 79.37197409037617, "enthalpy_of_reaction_ref": 78.57024395126791, "enthalpy_of_reaction_abs_error": 0.8017301391082583 }, "009901": { "activation_energy_pred": 79.74355518628727, "activation_energy_ref": 85.902717928926, "activation_energy_abs_error": 6.159162742638728, "enthalpy_of_reaction_pred": 32.181174911384005, "enthalpy_of_reaction_ref": 27.8925717077218, "enthalpy_of_reaction_abs_error": 4.2886032036622055 }, "010010": { "activation_energy_pred": 104.06522691773716, "activation_energy_ref": 96.89205895565101, "activation_energy_abs_error": 7.173167962086154, "enthalpy_of_reaction_pred": 76.47814555565128, "enthalpy_of_reaction_ref": 67.9989791510161, "enthalpy_of_reaction_abs_error": 8.47916640463518 }, "006949": { "activation_energy_pred": 89.08938274974935, "activation_energy_ref": 87.29571888031205, "activation_energy_abs_error": 1.793663869437296, "enthalpy_of_reaction_pred": 28.645524483756162, "enthalpy_of_reaction_ref": 27.026583564816974, "enthalpy_of_reaction_abs_error": 1.6189409189391881 }, "003407": { "activation_energy_pred": 84.88939036280499, "activation_energy_ref": 79.04105770358001, "activation_energy_abs_error": 5.84833265922498, "enthalpy_of_reaction_pred": -16.946349979552906, "enthalpy_of_reaction_ref": -15.153231005970156, "enthalpy_of_reaction_abs_error": 1.7931189735827502 }, "011304": { "activation_energy_pred": 50.625109307758976, "activation_energy_ref": 52.36486010500812, "activation_energy_abs_error": 1.739750797249144, "enthalpy_of_reaction_pred": 18.061093267286196, "enthalpy_of_reaction_ref": 13.520795289368834, "enthalpy_of_reaction_abs_error": 4.540297977917362 }, "007261": { "activation_energy_pred": 94.89955988561269, "activation_energy_ref": 85.33217899411102, "activation_energy_abs_error": 9.56738089150167, "enthalpy_of_reaction_pred": 58.61973288614536, "enthalpy_of_reaction_ref": 62.6230806458625, "enthalpy_of_reaction_abs_error": 4.003347759717144 }, "002713": { "activation_energy_pred": 94.78695955351577, "activation_energy_ref": 70.45910453991382, "activation_energy_abs_error": 24.327855013601948, "enthalpy_of_reaction_pred": 12.611237194098067, "enthalpy_of_reaction_ref": 15.831243986467598, "enthalpy_of_reaction_abs_error": 3.2200067923695315 }, "008229": { "activation_energy_pred": 105.03358977372409, "activation_energy_ref": 75.2103507699212, "activation_energy_abs_error": 29.823239003802883, "enthalpy_of_reaction_pred": 17.20533074339619, "enthalpy_of_reaction_ref": 18.240532010880997, "enthalpy_of_reaction_abs_error": 1.0352012674848083 }, "000044": { "activation_energy_pred": 112.48773175809765, "activation_energy_ref": 108.95737129909685, "activation_energy_abs_error": 3.5303604590008035, "enthalpy_of_reaction_pred": 8.309904508234467, "enthalpy_of_reaction_ref": 9.845298488711705, "enthalpy_of_reaction_abs_error": 1.535393980477238 }, "001196": { "activation_energy_pred": 102.15102127220598, "activation_energy_ref": 91.64019773367909, "activation_energy_abs_error": 10.510823538526893, "enthalpy_of_reaction_pred": 38.11521241252194, "enthalpy_of_reaction_ref": 41.6837069792673, "enthalpy_of_reaction_abs_error": 3.5684945667453576 }, "000878": { "activation_energy_pred": 79.05669316052808, "activation_energy_ref": 52.4642248461023, "activation_energy_abs_error": 26.592468314425787, "enthalpy_of_reaction_pred": 33.273398132645525, "enthalpy_of_reaction_ref": 25.952355532033835, "enthalpy_of_reaction_abs_error": 7.32104260061169 }, "005536": { "activation_energy_pred": 87.34407760234899, "activation_energy_ref": 70.49666462012101, "activation_energy_abs_error": 16.84741298222798, "enthalpy_of_reaction_pred": -9.053066700056661, "enthalpy_of_reaction_ref": -6.6931357223948, "enthalpy_of_reaction_abs_error": 2.359930977661861 }, "000276": { "activation_energy_pred": 82.01808189449366, "activation_energy_ref": 82.00995181663893, "activation_energy_abs_error": 0.008130077854730189, "enthalpy_of_reaction_pred": -3.5018703280074988, "enthalpy_of_reaction_ref": -4.8254591373115545, "enthalpy_of_reaction_abs_error": 1.3235888093040558 }, "005704": { "activation_energy_pred": 95.84540267518605, "activation_energy_ref": 58.103783871774795, "activation_energy_abs_error": 37.74161880341126, "enthalpy_of_reaction_pred": 88.88670215199818, "enthalpy_of_reaction_ref": 38.79017618650687, "enthalpy_of_reaction_abs_error": 50.09652596549131 }, "006181": { "activation_energy_pred": 77.30012797992094, "activation_energy_ref": 72.60166270678747, "activation_energy_abs_error": 4.698465273133479, "enthalpy_of_reaction_pred": -11.136172843718668, "enthalpy_of_reaction_ref": -10.35311866964912, "enthalpy_of_reaction_abs_error": 0.783054174069548 }, "011136": { "activation_energy_pred": 88.14353996020509, "activation_energy_ref": 72.04126382278628, "activation_energy_abs_error": 16.102276137418812, "enthalpy_of_reaction_pred": 15.06592443367117, "enthalpy_of_reaction_ref": 17.9213277422823, "enthalpy_of_reaction_abs_error": 2.8554033086111303 }, "008827": { "activation_energy_pred": 113.74885547749, "activation_energy_ref": 99.8670089742227, "activation_energy_abs_error": 13.881846503267298, "enthalpy_of_reaction_pred": 58.28193188988371, "enthalpy_of_reaction_ref": 55.74565305336728, "enthalpy_of_reaction_abs_error": 2.5362788365164306 }, "007053": { "activation_energy_pred": 147.68659556948114, "activation_energy_ref": 127.8608793442836, "activation_energy_abs_error": 19.82571622519754, "enthalpy_of_reaction_pred": 78.54999166610651, "enthalpy_of_reaction_ref": 54.74363372538937, "enthalpy_of_reaction_abs_error": 23.806357940717135 }, "002521": { "activation_energy_pred": 98.2100096490467, "activation_energy_ref": 99.53279455399024, "activation_energy_abs_error": 1.3227849049435463, "enthalpy_of_reaction_pred": 28.3752836867352, "enthalpy_of_reaction_ref": 26.518412982608424, "enthalpy_of_reaction_abs_error": 1.8568707041267771 }, "000612": { "activation_energy_pred": 79.48457442244398, "activation_energy_ref": 61.73698239386431, "activation_energy_abs_error": 17.747592028579675, "enthalpy_of_reaction_pred": 27.981182524410542, "enthalpy_of_reaction_ref": 8.349346203292953, "enthalpy_of_reaction_abs_error": 19.63183632111759 }, "005360": { "activation_energy_pred": 91.29634925871505, "activation_energy_ref": 67.59604008405586, "activation_energy_abs_error": 23.700309174659196, "enthalpy_of_reaction_pred": 75.6674231645884, "enthalpy_of_reaction_ref": 38.66774482556502, "enthalpy_of_reaction_abs_error": 36.999678339023376 }, "010480": { "activation_energy_pred": 115.19013972827815, "activation_energy_ref": 103.77056680576061, "activation_energy_abs_error": 11.419572922517546, "enthalpy_of_reaction_pred": 35.356504276336636, "enthalpy_of_reaction_ref": 36.906226398801664, "enthalpy_of_reaction_abs_error": 1.5497221224650275 }, "007437": { "activation_energy_pred": 105.87809226440731, "activation_energy_ref": 78.13648940107669, "activation_energy_abs_error": 27.741602863330627, "enthalpy_of_reaction_pred": 98.0861492837721, "enthalpy_of_reaction_ref": 76.0463063105417, "enthalpy_of_reaction_abs_error": 22.039842973230407 }, "011552": { "activation_energy_pred": 81.97304176166654, "activation_energy_ref": 67.19685603355174, "activation_energy_abs_error": 14.776185728114797, "enthalpy_of_reaction_pred": -12.791397725435672, "enthalpy_of_reaction_ref": -11.745556054811459, "enthalpy_of_reaction_abs_error": 1.0458416706242133 }, "002979": { "activation_energy_pred": 74.83418070714106, "activation_energy_ref": 60.64158758879057, "activation_energy_abs_error": 14.192593118350487, "enthalpy_of_reaction_pred": -7.882023246289464, "enthalpy_of_reaction_ref": -4.403879211808089, "enthalpy_of_reaction_abs_error": 3.4781440344813745 }, "003097": { "activation_energy_pred": 112.83679278759519, "activation_energy_ref": 103.15102051233407, "activation_energy_abs_error": 9.685772275261115, "enthalpy_of_reaction_pred": 49.55540615291102, "enthalpy_of_reaction_ref": 25.607247673295205, "enthalpy_of_reaction_abs_error": 23.948158479615813 }, "002145": { "activation_energy_pred": 89.35962354677031, "activation_energy_ref": 77.98873044093489, "activation_energy_abs_error": 11.370893105835421, "enthalpy_of_reaction_pred": 78.26849083587877, "enthalpy_of_reaction_ref": 59.07243381589069, "enthalpy_of_reaction_abs_error": 19.196057019988075 }, "007605": { "activation_energy_pred": 85.21593132583075, "activation_energy_ref": 70.52447747049155, "activation_energy_abs_error": 14.691453855339205, "enthalpy_of_reaction_pred": -5.787657069449779, "enthalpy_of_reaction_ref": -3.741896273975726, "enthalpy_of_reaction_abs_error": 2.0457607954740524 }, "011760": { "activation_energy_pred": 144.1509451418533, "activation_energy_ref": 145.3705623927235, "activation_energy_abs_error": 1.2196172508702148, "enthalpy_of_reaction_pred": 52.314114289096324, "enthalpy_of_reaction_ref": 58.68868511740584, "enthalpy_of_reaction_abs_error": 6.3745708283095155 }, "002377": { "activation_energy_pred": 106.20463322746218, "activation_energy_ref": 80.15495920559624, "activation_energy_abs_error": 26.04967402186594, "enthalpy_of_reaction_pred": 72.67225433103158, "enthalpy_of_reaction_ref": 49.233332108473405, "enthalpy_of_reaction_abs_error": 23.438922222558176 }, "000420": { "activation_energy_pred": 69.51944503246341, "activation_energy_ref": 58.68704468218493, "activation_energy_abs_error": 10.832400350278476, "enthalpy_of_reaction_pred": 21.799424292665208, "enthalpy_of_reaction_ref": 14.058142990310444, "enthalpy_of_reaction_abs_error": 7.741281302354764 }, "005152": { "activation_energy_pred": 99.6850739994261, "activation_energy_ref": 102.62773379223654, "activation_energy_abs_error": 2.9426597928104457, "enthalpy_of_reaction_pred": 1.035923055227613, "enthalpy_of_reaction_ref": 1.445010879979236, "enthalpy_of_reaction_abs_error": 0.409087824751623 }, "004080": { "activation_energy_pred": 99.08829223935027, "activation_energy_ref": 84.19183192198398, "activation_energy_abs_error": 14.89646031736629, "enthalpy_of_reaction_pred": 30.05302863486577, "enthalpy_of_reaction_ref": 32.01054493783158, "enthalpy_of_reaction_abs_error": 1.9575163029658142 }, "007098": { "activation_energy_pred": 99.04325210652314, "activation_energy_ref": 94.50592100986978, "activation_energy_abs_error": 4.537331096653361, "enthalpy_of_reaction_pred": 21.101302233699244, "enthalpy_of_reaction_ref": 21.678926687280182, "enthalpy_of_reaction_abs_error": 0.5776244535809383 }, "006976": { "activation_energy_pred": 120.73007606709143, "activation_energy_ref": 93.36901576435775, "activation_energy_abs_error": 27.361060302733677, "enthalpy_of_reaction_pred": 53.6202781413449, "enthalpy_of_reaction_ref": 54.90543502930086, "enthalpy_of_reaction_abs_error": 1.2851568879559636 }, "009102": { "activation_energy_pred": 93.77355656470172, "activation_energy_ref": 79.3064325171581, "activation_energy_abs_error": 14.46712404754362, "enthalpy_of_reaction_pred": -6.260578464221908, "enthalpy_of_reaction_ref": -4.662648484430974, "enthalpy_of_reaction_abs_error": 1.5979299797909334 }, "010813": { "activation_energy_pred": 100.76603718750994, "activation_energy_ref": 98.08593628619565, "activation_energy_abs_error": 2.6801009013142902, "enthalpy_of_reaction_pred": 18.16243356614723, "enthalpy_of_reaction_ref": 21.46593805687735, "enthalpy_of_reaction_abs_error": 3.30350449073012 }, "003438": { "activation_energy_pred": 98.09740931697888, "activation_energy_ref": 76.29508732701652, "activation_energy_abs_error": 21.802321989962365, "enthalpy_of_reaction_pred": 35.649265139742056, "enthalpy_of_reaction_ref": 33.35149950234336, "enthalpy_of_reaction_abs_error": 2.2977656373986974 }, "001961": { "activation_energy_pred": 61.77254218465532, "activation_energy_ref": 63.367529746261425, "activation_energy_abs_error": 1.5949875616061036, "enthalpy_of_reaction_pred": 36.167226667370414, "enthalpy_of_reaction_ref": 44.61918828485068, "enthalpy_of_reaction_abs_error": 8.451961617480265 }, "006378": { "activation_energy_pred": 75.75750343027175, "activation_energy_ref": 39.94167937259772, "activation_energy_abs_error": 35.815824057674035, "enthalpy_of_reaction_pred": 27.519521162845194, "enthalpy_of_reaction_ref": 29.889180024154484, "enthalpy_of_reaction_abs_error": 2.36965886130929 }, "009330": { "activation_energy_pred": 101.61053967816406, "activation_energy_ref": 104.67537356179673, "activation_energy_abs_error": 3.064833883632673, "enthalpy_of_reaction_pred": 28.758124815823976, "enthalpy_of_reaction_ref": 30.049150820297655, "enthalpy_of_reaction_abs_error": 1.2910260044736788 }, "001539": { "activation_energy_pred": 100.18051546064089, "activation_energy_ref": 82.14453891417361, "activation_energy_abs_error": 18.035976546467282, "enthalpy_of_reaction_pred": 36.718968294604565, "enthalpy_of_reaction_ref": 36.428517007880146, "enthalpy_of_reaction_abs_error": 0.29045128672441933 }, "004877": { "activation_energy_pred": 137.19224461866543, "activation_energy_ref": 113.04531958256848, "activation_energy_abs_error": 24.146925036096945, "enthalpy_of_reaction_pred": 86.94997644002433, "enthalpy_of_reaction_ref": 78.15131450013723, "enthalpy_of_reaction_abs_error": 8.798661939887097 }, "005199": { "activation_energy_pred": 110.77620671034674, "activation_energy_ref": 65.75064190418925, "activation_energy_abs_error": 45.02556480615749, "enthalpy_of_reaction_pred": 61.277100723498734, "enthalpy_of_reaction_ref": 48.65410128925578, "enthalpy_of_reaction_abs_error": 12.622999434242956 }, "010679": { "activation_energy_pred": 142.16917929705232, "activation_energy_ref": 96.50633341411594, "activation_energy_abs_error": 45.66284588293638, "enthalpy_of_reaction_pred": 124.44588702605688, "enthalpy_of_reaction_ref": 83.38050644114264, "enthalpy_of_reaction_abs_error": 41.06538058491424 }, "008686": { "activation_energy_pred": 85.28349152510054, "activation_energy_ref": 82.402258489019, "activation_energy_abs_error": 2.8812330360815395, "enthalpy_of_reaction_pred": 24.501832262816606, "enthalpy_of_reaction_ref": 25.593412658636225, "enthalpy_of_reaction_abs_error": 1.0915803958196193 }, "009754": { "activation_energy_pred": 115.37030025958666, "activation_energy_ref": 102.78991216653958, "activation_energy_abs_error": 12.580388093047077, "enthalpy_of_reaction_pred": 112.91561302004266, "enthalpy_of_reaction_ref": 97.19426982908044, "enthalpy_of_reaction_abs_error": 15.721343190962216 }, "003860": { "activation_energy_pred": 96.11564347217791, "activation_energy_ref": 81.85788801609306, "activation_energy_abs_error": 14.257755456084851, "enthalpy_of_reaction_pred": 15.80908662546426, "enthalpy_of_reaction_ref": 16.317259657225804, "enthalpy_of_reaction_abs_error": 0.5081730317615438 }, "011599": { "activation_energy_pred": 137.2147646851081, "activation_energy_ref": 121.98017602940672, "activation_energy_abs_error": 15.234588655701373, "enthalpy_of_reaction_pred": 20.38066010834882, "enthalpy_of_reaction_ref": 21.671431400667643, "enthalpy_of_reaction_abs_error": 1.2907712923188228 }, "009566": { "activation_energy_pred": 93.00787430649507, "activation_energy_ref": 66.05518246925203, "activation_energy_abs_error": 26.952691837243037, "enthalpy_of_reaction_pred": 60.53393853167654, "enthalpy_of_reaction_ref": 55.468723155150656, "enthalpy_of_reaction_abs_error": 5.0652153765258845 }, "004279": { "activation_energy_pred": 85.36231175757712, "activation_energy_ref": 96.59226179731195, "activation_energy_abs_error": 11.229950039734831, "enthalpy_of_reaction_pred": -9.143146965740016, "enthalpy_of_reaction_ref": -6.960598385456251, "enthalpy_of_reaction_abs_error": 2.1825485802837647 }, "005951": { "activation_energy_pred": 102.35370186998625, "activation_energy_ref": 77.85974035118124, "activation_energy_abs_error": 24.49396151880501, "enthalpy_of_reaction_pred": 78.73015219747322, "enthalpy_of_reaction_ref": 52.494902088918025, "enthalpy_of_reaction_abs_error": 26.235250108555192 }, "004883": { "activation_energy_pred": 100.2931157927087, "activation_energy_ref": 84.81445495702792, "activation_energy_abs_error": 15.478660835680785, "enthalpy_of_reaction_pred": 109.53760305730975, "enthalpy_of_reaction_ref": 76.8899901319819, "enthalpy_of_reaction_abs_error": 32.64761292532785 }, "008672": { "activation_energy_pred": 90.21538607063121, "activation_energy_ref": 113.73455268304679, "activation_energy_abs_error": 23.519166612415574, "enthalpy_of_reaction_pred": 18.939375857560663, "enthalpy_of_reaction_ref": 20.637450380803784, "enthalpy_of_reaction_abs_error": 1.6980745232431218 }, "002348": { "activation_energy_pred": 91.67919038783293, "activation_energy_ref": 88.30128828019951, "activation_energy_abs_error": 3.3779021076334175, "enthalpy_of_reaction_pred": 31.235332121810643, "enthalpy_of_reaction_ref": 27.479828495736, "enthalpy_of_reaction_abs_error": 3.755503626074642 }, "003894": { "activation_energy_pred": 134.72629734588554, "activation_energy_ref": 108.02923744398868, "activation_energy_abs_error": 26.697059901896864, "enthalpy_of_reaction_pred": 98.68293104381883, "enthalpy_of_reaction_ref": 53.85212081982172, "enthalpy_of_reaction_abs_error": 44.830810223997105 }, "007408": { "activation_energy_pred": 101.07005808415124, "activation_energy_ref": 89.14162176591344, "activation_energy_abs_error": 11.9284363182378, "enthalpy_of_reaction_pred": 19.93025877996115, "enthalpy_of_reaction_ref": 20.339697522780625, "enthalpy_of_reaction_abs_error": 0.409438742819475 }, "002946": { "activation_energy_pred": 97.37676719159936, "activation_energy_ref": 91.69260889175348, "activation_energy_abs_error": 5.684158299845876, "enthalpy_of_reaction_pred": 32.935597136383876, "enthalpy_of_reaction_ref": 34.842063175863586, "enthalpy_of_reaction_abs_error": 1.9064660394797102 }, "008440": { "activation_energy_pred": 81.5001203668653, "activation_energy_ref": 63.09566905765678, "activation_energy_abs_error": 18.404451309208525, "enthalpy_of_reaction_pred": 60.849219461524626, "enthalpy_of_reaction_ref": 49.59933960874332, "enthalpy_of_reaction_abs_error": 11.249879852781305 }, "009592": { "activation_energy_pred": 96.07060333935078, "activation_energy_ref": 90.223051410896, "activation_energy_abs_error": 5.847551928454777, "enthalpy_of_reaction_pred": -0.33780099626164883, "enthalpy_of_reaction_ref": 0.5946017259848304, "enthalpy_of_reaction_abs_error": 0.9324027222464792 }, "011109": { "activation_energy_pred": 89.62986434379127, "activation_energy_ref": 63.144105445448076, "activation_energy_abs_error": 26.485758898343192, "enthalpy_of_reaction_pred": 86.31941458035726, "enthalpy_of_reaction_ref": 55.828464220569, "enthalpy_of_reaction_abs_error": 30.490950359788258 }, "008818": { "activation_energy_pred": 54.9714821264206, "activation_energy_ref": 49.839788052719086, "activation_energy_abs_error": 5.13169407370151, "enthalpy_of_reaction_pred": 12.183355932153063, "enthalpy_of_reaction_ref": 11.975242774438811, "enthalpy_of_reaction_abs_error": 0.20811315771425143 }, "006982": { "activation_energy_pred": 125.0539288193686, "activation_energy_ref": 96.42777305858908, "activation_energy_abs_error": 28.62615576077951, "enthalpy_of_reaction_pred": 68.84384303994011, "enthalpy_of_reaction_ref": 57.25863676099107, "enthalpy_of_reaction_abs_error": 11.585206278949045 }, "011935": { "activation_energy_pred": 85.71137278704555, "activation_energy_ref": 71.91762293729698, "activation_energy_abs_error": 13.793749849748565, "enthalpy_of_reaction_pred": 2.9276086343452334, "enthalpy_of_reaction_ref": 1.4008086749527138, "enthalpy_of_reaction_abs_error": 1.5267999593925197 }, "008024": { "activation_energy_pred": 85.50869218929438, "activation_energy_ref": 81.66944485713611, "activation_energy_abs_error": 3.8392473321582656, "enthalpy_of_reaction_pred": 46.00849569204729, "enthalpy_of_reaction_ref": 53.36130620772019, "enthalpy_of_reaction_abs_error": 7.3528105156729 }, "007850": { "activation_energy_pred": 69.42936476678005, "activation_energy_ref": 48.49363011709647, "activation_energy_abs_error": 20.93573464968358, "enthalpy_of_reaction_pred": -30.942571258405223, "enthalpy_of_reaction_ref": -29.37050794577226, "enthalpy_of_reaction_abs_error": 1.572063312632963 }, "000249": { "activation_energy_pred": 144.90536736685317, "activation_energy_ref": 124.3567556257185, "activation_energy_abs_error": 20.548611741134664, "enthalpy_of_reaction_pred": 36.15596663416363, "enthalpy_of_reaction_ref": 37.99454377574148, "enthalpy_of_reaction_abs_error": 1.8385771415778436 }, "000847": { "activation_energy_pred": 96.1269035054138, "activation_energy_ref": 72.91764596942812, "activation_energy_abs_error": 23.20925753598567, "enthalpy_of_reaction_pred": 83.3467658131558, "enthalpy_of_reaction_ref": 67.64158026463701, "enthalpy_of_reaction_abs_error": 15.705185548518784 }, "005509": { "activation_energy_pred": 122.82444224396022, "activation_energy_ref": 120.4839696653653, "activation_energy_abs_error": 2.3404725785949267, "enthalpy_of_reaction_pred": 87.6480984989903, "enthalpy_of_reaction_ref": 49.73259801781387, "enthalpy_of_reaction_abs_error": 37.91550048117642 }, "001995": { "activation_energy_pred": 95.86792274159961, "activation_energy_ref": 92.9800975175167, "activation_energy_abs_error": 2.887825224082917, "enthalpy_of_reaction_pred": -15.26860503142234, "enthalpy_of_reaction_ref": -11.796171343623428, "enthalpy_of_reaction_abs_error": 3.4724336877989117 }, "008216": { "activation_energy_pred": 78.07707027133438, "activation_energy_ref": 72.46117250234238, "activation_energy_abs_error": 5.615897768991999, "enthalpy_of_reaction_pred": 37.540950718859676, "enthalpy_of_reaction_ref": 36.300248051964445, "enthalpy_of_reaction_abs_error": 1.2407026668952312 }, "001154": { "activation_energy_pred": 109.97674435246154, "activation_energy_ref": 100.88298743808991, "activation_energy_abs_error": 9.093756914371625, "enthalpy_of_reaction_pred": 19.727578182180878, "enthalpy_of_reaction_ref": 19.516973458230495, "enthalpy_of_reaction_abs_error": 0.21060472395038232 }, "000086": { "activation_energy_pred": 71.53499097688473, "activation_energy_ref": 134.0799975648988, "activation_energy_abs_error": 62.545006588014076, "enthalpy_of_reaction_pred": 74.57519994332688, "enthalpy_of_reaction_ref": 75.52322133473353, "enthalpy_of_reaction_abs_error": 0.9480213914066553 }, "001968": { "activation_energy_pred": 108.02875860731001, "activation_energy_ref": 85.0592867427622, "activation_energy_abs_error": 22.969471864547813, "enthalpy_of_reaction_pred": 90.12530580497696, "enthalpy_of_reaction_ref": 52.976155464944895, "enthalpy_of_reaction_abs_error": 37.149150340032065 }, "004426": { "activation_energy_pred": 102.4437821356405, "activation_energy_ref": 69.28118169985828, "activation_energy_abs_error": 33.162600435782224, "enthalpy_of_reaction_pred": -11.485233873187099, "enthalpy_of_reaction_ref": -9.08688259680639, "enthalpy_of_reaction_abs_error": 2.3983512763807084 }, "010214": { "activation_energy_pred": 102.55638246776653, "activation_energy_ref": 67.98628858811571, "activation_energy_abs_error": 34.57009387965081, "enthalpy_of_reaction_pred": 62.87602543918183, "enthalpy_of_reaction_ref": 56.69854027373367, "enthalpy_of_reaction_abs_error": 6.177485165448161 }, "006371": { "activation_energy_pred": 92.97409420687472, "activation_energy_ref": 107.40582393534714, "activation_energy_abs_error": 14.431729728472419, "enthalpy_of_reaction_pred": 19.412297252361896, "enthalpy_of_reaction_ref": 22.67236011713976, "enthalpy_of_reaction_abs_error": 3.260062864777865 }, "003603": { "activation_energy_pred": 92.44487264606869, "activation_energy_ref": 89.50582781207049, "activation_energy_abs_error": 2.939044833998196, "enthalpy_of_reaction_pred": -4.290072652627714, "enthalpy_of_reaction_ref": -2.676648089720402, "enthalpy_of_reaction_abs_error": 1.613424562907312 }, "009339": { "activation_energy_pred": 115.59550092378049, "activation_energy_ref": 119.37887889804551, "activation_energy_abs_error": 3.783377974265022, "enthalpy_of_reaction_pred": 87.31029750272864, "enthalpy_of_reaction_ref": 85.19771520220092, "enthalpy_of_reaction_abs_error": 2.11258230052772 }, "010026": { "activation_energy_pred": 88.39126069078338, "activation_energy_ref": 71.24778985627927, "activation_energy_abs_error": 17.143470834504114, "enthalpy_of_reaction_pred": 48.755943795025814, "enthalpy_of_reaction_ref": 45.07776095927693, "enthalpy_of_reaction_abs_error": 3.678182835748885 }, "007091": { "activation_energy_pred": 91.90439105202677, "activation_energy_ref": 93.93855689634802, "activation_energy_abs_error": 2.034165844321251, "enthalpy_of_reaction_pred": 37.56347078530234, "enthalpy_of_reaction_ref": 38.76697113798582, "enthalpy_of_reaction_abs_error": 1.203500352683477 }, "006143": { "activation_energy_pred": 100.97997781849699, "activation_energy_ref": 91.03248187594, "activation_energy_abs_error": 9.947495942556998, "enthalpy_of_reaction_pred": 24.321671731479, "enthalpy_of_reaction_ref": 24.366155966883525, "enthalpy_of_reaction_abs_error": 0.04448423540452495 }, "009937": { "activation_energy_pred": 89.58482421093504, "activation_energy_ref": 83.61770934349624, "activation_energy_abs_error": 5.967114867438795, "enthalpy_of_reaction_pred": 77.46902847802266, "enthalpy_of_reaction_ref": 46.31075766828144, "enthalpy_of_reaction_abs_error": 31.158270809741225 }, "003431": { "activation_energy_pred": 68.14572098097415, "activation_energy_ref": 47.549230777745834, "activation_energy_abs_error": 20.596490203228313, "enthalpy_of_reaction_pred": 13.624640182912117, "enthalpy_of_reaction_ref": 15.13597393129021, "enthalpy_of_reaction_abs_error": 1.5113337483780924 }, "001366": { "activation_energy_pred": 88.34622055795626, "activation_energy_ref": 56.49566031858558, "activation_energy_abs_error": 31.85056023937068, "enthalpy_of_reaction_pred": -36.099666468129726, "enthalpy_of_reaction_ref": -37.10391496826196, "enthalpy_of_reaction_abs_error": 1.0042485001322348 }, "004614": { "activation_energy_pred": 125.99977160891285, "activation_energy_ref": 118.59582140023122, "activation_energy_abs_error": 7.403950208681636, "enthalpy_of_reaction_pred": 21.54044352885103, "enthalpy_of_reaction_ref": 20.461336527543608, "enthalpy_of_reaction_abs_error": 1.0791070013074204 }, "006527": { "activation_energy_pred": 73.32533625714132, "activation_energy_ref": 68.36530517513165, "activation_energy_abs_error": 4.960031082009664, "enthalpy_of_reaction_pred": 42.60796566292993, "enthalpy_of_reaction_ref": 40.27607369978796, "enthalpy_of_reaction_abs_error": 2.3318919631419703 }, "011590": { "activation_energy_pred": 69.94732629440841, "activation_energy_ref": 73.72030623504543, "activation_energy_abs_error": 3.772979940637015, "enthalpy_of_reaction_pred": 54.74628146222676, "enthalpy_of_reaction_ref": 33.12624732925906, "enthalpy_of_reaction_abs_error": 21.620034132967703 }, "003869": { "activation_energy_pred": 91.03736849490087, "activation_energy_ref": 70.84885718603618, "activation_energy_abs_error": 20.18851130886469, "enthalpy_of_reaction_pred": 58.732333218242275, "enthalpy_of_reaction_ref": 53.511573699710425, "enthalpy_of_reaction_abs_error": 5.22075951853185 }, "010442": { "activation_energy_pred": 79.63095485419035, "activation_energy_ref": 53.26869905323838, "activation_energy_abs_error": 26.36225580095197, "enthalpy_of_reaction_pred": 34.072860490501625, "enthalpy_of_reaction_ref": 27.704451088618953, "enthalpy_of_reaction_abs_error": 6.368409401882673 }, "002187": { "activation_energy_pred": 120.54991553572472, "activation_energy_ref": 94.78113780720741, "activation_energy_abs_error": 25.768777728517307, "enthalpy_of_reaction_pred": 73.6406171869603, "enthalpy_of_reaction_ref": 69.42237214214401, "enthalpy_of_reaction_abs_error": 4.218245044816285 }, "003055": { "activation_energy_pred": 90.94728822921752, "activation_energy_ref": 63.70733602865948, "activation_energy_abs_error": 27.239952200558037, "enthalpy_of_reaction_pred": 22.03588499003672, "enthalpy_of_reaction_ref": 22.813770375942113, "enthalpy_of_reaction_abs_error": 0.7778853859053925 }, "001702": { "activation_energy_pred": 109.27862229352468, "activation_energy_ref": 125.47417977752048, "activation_energy_abs_error": 16.1955574839958, "enthalpy_of_reaction_pred": 36.59510792931542, "enthalpy_of_reaction_ref": 31.825730352313258, "enthalpy_of_reaction_abs_error": 4.76937757700216 }, "004270": { "activation_energy_pred": 107.33063654834405, "activation_energy_ref": 92.53068095899653, "activation_energy_abs_error": 14.799955589347519, "enthalpy_of_reaction_pred": -6.170498198567657, "enthalpy_of_reaction_ref": -8.00737626827322, "enthalpy_of_reaction_abs_error": 1.8368780697055627 }, "001530": { "activation_energy_pred": 38.10395237931516, "activation_energy_ref": 39.746112663589884, "activation_energy_abs_error": 1.6421602842747234, "enthalpy_of_reaction_pred": -31.415492653177353, "enthalpy_of_reaction_ref": -30.499792402755702, "enthalpy_of_reaction_abs_error": 0.9157002504216507 }, "004042": { "activation_energy_pred": 124.53596729174023, "activation_energy_ref": 107.68102322518826, "activation_energy_abs_error": 16.85494406655198, "enthalpy_of_reaction_pred": 105.17997020544135, "enthalpy_of_reaction_ref": 105.93331797578139, "enthalpy_of_reaction_abs_error": 0.7533477703400422 }, "005190": { "activation_energy_pred": 105.517771201703, "activation_energy_ref": 88.45962522993796, "activation_energy_abs_error": 17.058145971765043, "enthalpy_of_reaction_pred": 106.00195262971101, "enthalpy_of_reaction_ref": 65.14987144657061, "enthalpy_of_reaction_abs_error": 40.8520811831404 }, "006715": { "activation_energy_pred": 101.70061994384741, "activation_energy_ref": 92.97939715415123, "activation_energy_abs_error": 8.721222789696185, "enthalpy_of_reaction_pred": 28.623004417313496, "enthalpy_of_reaction_ref": 28.37853178108344, "enthalpy_of_reaction_abs_error": 0.2444726362300571 }, "010670": { "activation_energy_pred": 98.57033071172191, "activation_energy_ref": 79.60045018800884, "activation_energy_abs_error": 18.969880523713073, "enthalpy_of_reaction_pred": 13.714720448566368, "enthalpy_of_reaction_ref": 10.62336734920973, "enthalpy_of_reaction_abs_error": 3.0913530993566383 }, "003267": { "activation_energy_pred": 135.13165854141698, "activation_energy_ref": 112.12140949355671, "activation_energy_abs_error": 23.01024904786027, "enthalpy_of_reaction_pred": 102.8153632315516, "enthalpy_of_reaction_ref": 97.9878195359488, "enthalpy_of_reaction_abs_error": 4.827543695602799 }, "011564": { "activation_energy_pred": 93.36819536917028, "activation_energy_ref": 71.95470272176317, "activation_energy_abs_error": 21.41349264740711, "enthalpy_of_reaction_pred": 17.745812337409006, "enthalpy_of_reaction_ref": 18.63763342029415, "enthalpy_of_reaction_abs_error": 0.8918210828851443 }, "007401": { "activation_energy_pred": 110.93384717524168, "activation_energy_ref": 83.67046280804789, "activation_energy_abs_error": 27.263384367193794, "enthalpy_of_reaction_pred": 85.48617212285171, "enthalpy_of_reaction_ref": 77.96799834445119, "enthalpy_of_reaction_abs_error": 7.518173778400524 }, "002173": { "activation_energy_pred": 84.18000827063224, "activation_energy_ref": 80.25795578307589, "activation_energy_abs_error": 3.922052487556357, "enthalpy_of_reaction_pred": 3.423050095560029, "enthalpy_of_reaction_ref": -0.8483271403820254, "enthalpy_of_reaction_abs_error": 4.2713772359420545 }, "008449": { "activation_energy_pred": 91.65667032139027, "activation_energy_ref": 88.62160625259276, "activation_energy_abs_error": 3.03506406879751, "enthalpy_of_reaction_pred": 94.7644394870731, "enthalpy_of_reaction_ref": 73.14200632603024, "enthalpy_of_reaction_abs_error": 21.622433161042864 }, "000624": { "activation_energy_pred": 76.29798502431368, "activation_energy_ref": 69.62622266614926, "activation_energy_abs_error": 6.671762358164415, "enthalpy_of_reaction_pred": 9.064326733263442, "enthalpy_of_reaction_ref": 10.601557693473296, "enthalpy_of_reaction_abs_error": 1.537230960209854 }, "004284": { "activation_energy_pred": 103.63734565579216, "activation_energy_ref": 81.5950798416161, "activation_energy_abs_error": 22.042265814176062, "enthalpy_of_reaction_pred": 95.22610084866756, "enthalpy_of_reaction_ref": 76.32564007188194, "enthalpy_of_reaction_abs_error": 18.90046077678562 }, "005356": { "activation_energy_pred": 82.44596315643867, "activation_energy_ref": 73.38672095583752, "activation_energy_abs_error": 9.059242200601147, "enthalpy_of_reaction_pred": 22.56510655087186, "enthalpy_of_reaction_ref": 20.662226085492875, "enthalpy_of_reaction_abs_error": 1.9028804653789848 }, "000416": { "activation_energy_pred": 69.87976609516772, "activation_energy_ref": 84.04561738812481, "activation_energy_abs_error": 14.165851292957086, "enthalpy_of_reaction_pred": 35.06374341287301, "enthalpy_of_reaction_ref": 34.05535074925865, "enthalpy_of_reaction_abs_error": 1.0083926636143588 }, "005958": { "activation_energy_pred": 119.01855101931142, "activation_energy_ref": 101.32696932557155, "activation_energy_abs_error": 17.691581693739863, "enthalpy_of_reaction_pred": 42.76560612785397, "enthalpy_of_reaction_ref": 42.04374868443119, "enthalpy_of_reaction_abs_error": 0.7218574434227776 }, "005164": { "activation_energy_pred": 90.46310680123861, "activation_energy_ref": 95.88213018482202, "activation_energy_abs_error": 5.419023383583408, "enthalpy_of_reaction_pred": -3.1077691656828392, "enthalpy_of_reaction_ref": -1.1437466673087329, "enthalpy_of_reaction_abs_error": 1.9640224983741064 }, "011756": { "activation_energy_pred": 110.07808465135167, "activation_energy_ref": 119.05440486781299, "activation_energy_abs_error": 8.976320216461318, "enthalpy_of_reaction_pred": 92.19715191543219, "enthalpy_of_reaction_ref": 77.88776718228473, "enthalpy_of_reaction_abs_error": 14.309384733147454 }, "007633": { "activation_energy_pred": 66.69317669700831, "activation_energy_ref": 61.65186155261472, "activation_energy_abs_error": 5.041315144393593, "enthalpy_of_reaction_pred": -61.11946025857469, "enthalpy_of_reaction_ref": -58.178810847050045, "enthalpy_of_reaction_abs_error": 2.940649411524646 }, "010684": { "activation_energy_pred": 56.592926908517256, "activation_energy_ref": 53.809539032459725, "activation_energy_abs_error": 2.7833878760575317, "enthalpy_of_reaction_pred": 67.67279958620202, "enthalpy_of_reaction_ref": 46.91036886491929, "enthalpy_of_reaction_abs_error": 20.762430721282726 }, "002341": { "activation_energy_pred": 100.4845363572822, "activation_energy_ref": 66.90183792446624, "activation_energy_abs_error": 33.58269843281596, "enthalpy_of_reaction_pred": 78.313530968735, "enthalpy_of_reaction_ref": 35.92482401939924, "enthalpy_of_reaction_abs_error": 42.388706949335756 }, "003293": { "activation_energy_pred": 97.0389661953086, "activation_energy_ref": 88.58285415542196, "activation_energy_abs_error": 8.456112039886648, "enthalpy_of_reaction_pred": 84.68670976502472, "enthalpy_of_reaction_ref": 80.3532307940477, "enthalpy_of_reaction_abs_error": 4.333478970977012 }, "000072": { "activation_energy_pred": 112.81427272115252, "activation_energy_ref": 77.92938379733823, "activation_energy_abs_error": 34.88488892381429, "enthalpy_of_reaction_pred": 30.233189166203374, "enthalpy_of_reaction_ref": 31.700126052543055, "enthalpy_of_reaction_abs_error": 1.4669368863396812 }, "005500": { "activation_energy_pred": 100.68721695503336, "activation_energy_ref": 53.452985024807276, "activation_energy_abs_error": 47.23423193022609, "enthalpy_of_reaction_pred": 17.317931075464003, "enthalpy_of_reaction_ref": 17.295621627854416, "enthalpy_of_reaction_abs_error": 0.02230944760958664 }, "007257": { "activation_energy_pred": 115.32526012675953, "activation_energy_ref": 105.354005768575, "activation_energy_abs_error": 9.971254358184524, "enthalpy_of_reaction_pred": 18.759215326223057, "enthalpy_of_reaction_ref": 19.725384783669142, "enthalpy_of_reaction_abs_error": 0.9661694574460853 }, "011332": { "activation_energy_pred": 99.3810531028139, "activation_energy_ref": 98.15292712446535, "activation_energy_abs_error": 1.2281259783485439, "enthalpy_of_reaction_pred": 54.52108079806203, "enthalpy_of_reaction_ref": 54.85144970100373, "enthalpy_of_reaction_abs_error": 0.33036890294170007 }, "006385": { "activation_energy_pred": 91.04862852813676, "activation_energy_ref": 78.86654199135955, "activation_energy_abs_error": 12.182086536777206, "enthalpy_of_reaction_pred": 43.44120812040637, "enthalpy_of_reaction_ref": 15.752901000261772, "enthalpy_of_reaction_abs_error": 27.6883071201446 }, "002725": { "activation_energy_pred": 112.91561302004266, "activation_energy_ref": 90.29618638244574, "activation_energy_abs_error": 22.619426637596916, "enthalpy_of_reaction_pred": 57.06584830331849, "enthalpy_of_reaction_ref": 28.001487268105848, "enthalpy_of_reaction_abs_error": 29.06436103521264 }, "008811": { "activation_energy_pred": 95.98052307366743, "activation_energy_ref": 90.67892905772896, "activation_energy_abs_error": 5.301594015938463, "enthalpy_of_reaction_pred": 48.936104326392524, "enthalpy_of_reaction_ref": 48.257371240033535, "enthalpy_of_reaction_abs_error": 0.6787330863589887 }, "007065": { "activation_energy_pred": 180.67849287189892, "activation_energy_ref": 143.4172877453675, "activation_energy_abs_error": 37.26120512653142, "enthalpy_of_reaction_pred": 88.30118042512913, "enthalpy_of_reaction_ref": 75.80770512891468, "enthalpy_of_reaction_abs_error": 12.493475296214456 }, "011100": { "activation_energy_pred": 116.18102265064954, "activation_energy_ref": 91.4228583292861, "activation_energy_abs_error": 24.758164321363438, "enthalpy_of_reaction_pred": 96.54352473412291, "enthalpy_of_reaction_ref": 79.39529896239401, "enthalpy_of_reaction_abs_error": 17.148225771728903 }, "007859": { "activation_energy_pred": 81.65776083178935, "activation_energy_ref": 51.17934948351467, "activation_energy_abs_error": 30.478411348274676, "enthalpy_of_reaction_pred": 1.7115250477800146, "enthalpy_of_reaction_ref": 2.408527859544847, "enthalpy_of_reaction_abs_error": 0.6970028117648326 }, "002517": { "activation_energy_pred": 73.70817738623009, "activation_energy_ref": 59.90198273595888, "activation_energy_abs_error": 13.806194650271209, "enthalpy_of_reaction_pred": 20.628380838927114, "enthalpy_of_reaction_ref": 21.75874356768327, "enthalpy_of_reaction_abs_error": 1.130362728756154 }, "001392": { "activation_energy_pred": 72.31193326829816, "activation_energy_ref": 73.45334300672403, "activation_energy_abs_error": 1.141409738425864, "enthalpy_of_reaction_pred": -32.09109464570065, "enthalpy_of_reaction_ref": -27.557568947348045, "enthalpy_of_reaction_abs_error": 4.533525698352605 }, "000240": { "activation_energy_pred": 146.1214509534184, "activation_energy_ref": 112.89996505036834, "activation_energy_abs_error": 33.22148590305005, "enthalpy_of_reaction_pred": 104.89846937521361, "enthalpy_of_reaction_ref": 97.39633370816591, "enthalpy_of_reaction_abs_error": 7.502135667047696 }, "005732": { "activation_energy_pred": 97.26416685950244, "activation_energy_ref": 82.19216167318518, "activation_energy_abs_error": 15.072005186317256, "enthalpy_of_reaction_pred": 18.18495363256079, "enthalpy_of_reaction_ref": 17.11325740395114, "enthalpy_of_reaction_abs_error": 1.0716962286096532 }, "009762": { "activation_energy_pred": 101.0925781505648, "activation_energy_ref": 78.62686563504394, "activation_energy_abs_error": 22.465712515520863, "enthalpy_of_reaction_pred": -0.8557625238609035, "enthalpy_of_reaction_ref": -1.1713713275967166, "enthalpy_of_reaction_abs_error": 0.3156088037358131 }, "003258": { "activation_energy_pred": 151.44744666130282, "activation_energy_ref": 140.88085281464737, "activation_energy_abs_error": 10.56659384665545, "enthalpy_of_reaction_pred": 15.606406027713092, "enthalpy_of_reaction_ref": 17.587787643744377, "enthalpy_of_reaction_abs_error": 1.9813816160312854 }, "004841": { "activation_energy_pred": 136.73058325710008, "activation_energy_ref": 128.25191813378478, "activation_energy_abs_error": 8.478665123315295, "enthalpy_of_reaction_pred": 30.9538312915829, "enthalpy_of_reaction_ref": 32.495655928214546, "enthalpy_of_reaction_abs_error": 1.5418246366316453 }, "005993": { "activation_energy_pred": 106.8689751868078, "activation_energy_ref": 73.0534667505708, "activation_energy_abs_error": 33.815508436236996, "enthalpy_of_reaction_pred": 7.375321751926094, "enthalpy_of_reaction_ref": 2.122601734852651, "enthalpy_of_reaction_abs_error": 5.252720017073443 }, "006518": { "activation_energy_pred": 72.01917240489274, "activation_energy_ref": 71.62626195329358, "activation_energy_abs_error": 0.39291045159916393, "enthalpy_of_reaction_pred": -4.549053416441893, "enthalpy_of_reaction_ref": -5.700175497389864, "enthalpy_of_reaction_abs_error": 1.151122080947971 }, "002984": { "activation_energy_pred": 81.88296149598318, "activation_energy_ref": 67.58684054447804, "activation_energy_abs_error": 14.296120951505145, "enthalpy_of_reaction_pred": 67.08727785933297, "enthalpy_of_reaction_ref": 54.93589226726908, "enthalpy_of_reaction_abs_error": 12.151385592063889 }, "003856": { "activation_energy_pred": 99.3134929035441, "activation_energy_ref": 77.56901766973897, "activation_energy_abs_error": 21.744475233805133, "enthalpy_of_reaction_pred": 98.75049124308862, "enthalpy_of_reaction_ref": 72.32848418565118, "enthalpy_of_reaction_abs_error": 26.42200705743744 }, "009550": { "activation_energy_pred": 134.17455571866594, "activation_energy_ref": 98.74894074659096, "activation_energy_abs_error": 35.42561497207498, "enthalpy_of_reaction_pred": 128.92738024325809, "enthalpy_of_reaction_ref": 98.67242795450147, "enthalpy_of_reaction_abs_error": 30.254952288756613 }, "008482": { "activation_energy_pred": 90.62074726619176, "activation_energy_ref": 91.38047295238357, "activation_energy_abs_error": 0.759725686191814, "enthalpy_of_reaction_pred": 33.149537767341826, "enthalpy_of_reaction_ref": 32.50186224767822, "enthalpy_of_reaction_abs_error": 0.6476755196636077 }, "001359": { "activation_energy_pred": 132.26035007310566, "activation_energy_ref": 117.44684619866894, "activation_energy_abs_error": 14.81350387443672, "enthalpy_of_reaction_pred": 19.310956953442656, "enthalpy_of_reaction_ref": 20.380097334244056, "enthalpy_of_reaction_abs_error": 1.0691403808014002 }, "010019": { "activation_energy_pred": 55.98488511523465, "activation_energy_ref": 48.988038601353765, "activation_energy_abs_error": 6.996846513880882, "enthalpy_of_reaction_pred": 9.661108493310167, "enthalpy_of_reaction_ref": 9.482991348952055, "enthalpy_of_reaction_abs_error": 0.17811714435811155 }, "009908": { "activation_energy_pred": 81.8154012967425, "activation_energy_ref": 91.74134472711012, "activation_energy_abs_error": 9.925943430367624, "enthalpy_of_reaction_pred": 35.086263479315676, "enthalpy_of_reaction_ref": 33.58545046244399, "enthalpy_of_reaction_abs_error": 1.5008130168716889 }, "010825": { "activation_energy_pred": 90.50814693409484, "activation_energy_ref": 73.34228117571911, "activation_energy_abs_error": 17.16586575837573, "enthalpy_of_reaction_pred": 11.710434537380934, "enthalpy_of_reaction_ref": 15.226926029688912, "enthalpy_of_reaction_abs_error": 3.5164914923079778 }, "007892": { "activation_energy_pred": 96.31832406992908, "activation_energy_ref": 80.3612470390508, "activation_energy_abs_error": 15.957077030878281, "enthalpy_of_reaction_pred": 53.822958739096066, "enthalpy_of_reaction_ref": 56.009345325874165, "enthalpy_of_reaction_abs_error": 2.1863865867780987 }, "006940": { "activation_energy_pred": 91.04862852813676, "activation_energy_ref": 61.64892462012358, "activation_energy_abs_error": 29.39970390801318, "enthalpy_of_reaction_pred": 34.545781885273755, "enthalpy_of_reaction_ref": 33.13534502402763, "enthalpy_of_reaction_abs_error": 1.4104368612461258 }, "009134": { "activation_energy_pred": 124.67108769025072, "activation_energy_ref": 88.75762959374697, "activation_energy_abs_error": 35.913458096503746, "enthalpy_of_reaction_pred": 89.71994460944552, "enthalpy_of_reaction_ref": 74.61296842410229, "enthalpy_of_reaction_abs_error": 15.106976185343228 }, "009306": { "activation_energy_pred": 70.87064901756821, "activation_energy_ref": 54.95650450949324, "activation_energy_abs_error": 15.914144508074969, "enthalpy_of_reaction_pred": 24.704512860567775, "enthalpy_of_reaction_ref": 23.30389171553543, "enthalpy_of_reaction_abs_error": 1.4006211450323462 }, "001957": { "activation_energy_pred": 56.446546476799995, "activation_energy_ref": 32.804779822326964, "activation_energy_abs_error": 23.64176665447303, "enthalpy_of_reaction_pred": 28.769384849030757, "enthalpy_of_reaction_ref": -10.515552879602183, "enthalpy_of_reaction_abs_error": 39.28493772863294 }, "000885": { "activation_energy_pred": 103.44592509124777, "activation_energy_ref": 100.43163043208187, "activation_energy_abs_error": 3.0142946591658983, "enthalpy_of_reaction_pred": 99.30223287033732, "enthalpy_of_reaction_ref": 92.84564947601757, "enthalpy_of_reaction_abs_error": 6.45658339431975 }, "004419": { "activation_energy_pred": 82.37840295716887, "activation_energy_ref": 59.544951821066206, "activation_energy_abs_error": 22.833451136102667, "enthalpy_of_reaction_pred": 64.33982975632534, "enthalpy_of_reaction_ref": 35.560894579364685, "enthalpy_of_reaction_abs_error": 28.77893517696066 }, "006188": { "activation_energy_pred": 173.67475221591303, "activation_energy_ref": 111.18870084354421, "activation_energy_abs_error": 62.48605137236882, "enthalpy_of_reaction_pred": 74.83418070714106, "enthalpy_of_reaction_ref": 37.180957315606065, "enthalpy_of_reaction_abs_error": 37.65322339153499 }, "008012": { "activation_energy_pred": 118.99603095289785, "activation_energy_ref": 130.8463198147947, "activation_energy_abs_error": 11.850288861896843, "enthalpy_of_reaction_pred": 107.4207168140274, "enthalpy_of_reaction_ref": 96.98877993662609, "enthalpy_of_reaction_abs_error": 10.431936877401313 }, "007866": { "activation_energy_pred": 71.99665233845008, "activation_energy_ref": 64.6772608209867, "activation_energy_abs_error": 7.319391517463373, "enthalpy_of_reaction_pred": 8.535105172428302, "enthalpy_of_reaction_ref": 7.857226748106768, "enthalpy_of_reaction_abs_error": 0.6778784243215341 }, "002528": { "activation_energy_pred": 75.2395419026434, "activation_energy_ref": 73.57694410803379, "activation_energy_abs_error": 1.66259779460961, "enthalpy_of_reaction_pred": 48.22672223421978, "enthalpy_of_reaction_ref": 31.646417142095743, "enthalpy_of_reaction_abs_error": 16.580305092124036 }, "011903": { "activation_energy_pred": 98.32260998114361, "activation_energy_ref": 91.41623666128726, "activation_energy_abs_error": 6.906373319856357, "enthalpy_of_reaction_pred": -20.515780506830197, "enthalpy_of_reaction_ref": -18.2106673301314, "enthalpy_of_reaction_abs_error": 2.3051131766987965 }, "007268": { "activation_energy_pred": 215.78727641762816, "activation_energy_ref": 201.44273628661176, "activation_energy_abs_error": 14.344540131016402, "enthalpy_of_reaction_pred": 116.22606278350577, "enthalpy_of_reaction_ref": 122.72132041395525, "enthalpy_of_reaction_abs_error": 6.495257630449487 }, "008220": { "activation_energy_pred": 102.57890253415098, "activation_energy_ref": 80.49931417850894, "activation_energy_abs_error": 22.079588355642045, "enthalpy_of_reaction_pred": 90.93602819603984, "enthalpy_of_reaction_ref": 73.94048367641517, "enthalpy_of_reaction_abs_error": 16.995544519624673 }, "000871": { "activation_energy_pred": 102.71402293266146, "activation_energy_ref": 99.69744217806146, "activation_energy_abs_error": 3.0165807545999996, "enthalpy_of_reaction_pred": -22.317385820293566, "enthalpy_of_reaction_ref": -23.24002907468821, "enthalpy_of_reaction_abs_error": 0.922643254394643 }, "011769": { "activation_energy_pred": 97.3542471251858, "activation_energy_ref": 85.4005190404132, "activation_energy_abs_error": 11.953728084772592, "enthalpy_of_reaction_pred": 74.69906030863058, "enthalpy_of_reaction_ref": 69.9077421684633, "enthalpy_of_reaction_abs_error": 4.791318140167277 }, "009796": { "activation_energy_pred": 121.03409696373274, "activation_energy_ref": 113.47990413947264, "activation_energy_abs_error": 7.554192824260099, "enthalpy_of_reaction_pred": 74.93552100600209, "enthalpy_of_reaction_ref": 57.88228941356647, "enthalpy_of_reaction_abs_error": 17.053231592435623 }, "008644": { "activation_energy_pred": 63.88942842796678, "activation_energy_ref": 60.56382605290855, "activation_energy_abs_error": 3.3256023750582244, "enthalpy_of_reaction_pred": 52.201513956999406, "enthalpy_of_reaction_ref": 48.63919906935189, "enthalpy_of_reaction_abs_error": 3.562314887647517 }, "000429": { "activation_energy_pred": 74.53015981049975, "activation_energy_ref": 50.79242954045185, "activation_energy_abs_error": 23.737730270047905, "enthalpy_of_reaction_pred": 31.12273178974283, "enthalpy_of_reaction_ref": 30.736683495604666, "enthalpy_of_reaction_abs_error": 0.38604829413816333 }, "005967": { "activation_energy_pred": 115.00997919691144, "activation_energy_ref": 112.07231578961364, "activation_energy_abs_error": 2.937663407297805, "enthalpy_of_reaction_pred": -0.2139406309579499, "enthalpy_of_reaction_ref": 0.31903446454089135, "enthalpy_of_reaction_abs_error": 0.5329750954988413 }, "004089": { "activation_energy_pred": 110.46092578046955, "activation_energy_ref": 97.48910639970563, "activation_energy_abs_error": 12.971819380763918, "enthalpy_of_reaction_pred": 2.0493260440416634, "enthalpy_of_reaction_ref": 4.151502189633902, "enthalpy_of_reaction_abs_error": 2.1021761455922388 }, "005369": { "activation_energy_pred": 127.80137692234712, "activation_energy_ref": 87.20447235452593, "activation_energy_abs_error": 40.596904567821184, "enthalpy_of_reaction_pred": 89.26954328108695, "enthalpy_of_reaction_ref": 78.8919147712877, "enthalpy_of_reaction_abs_error": 10.377628509799251 }, "002970": { "activation_energy_pred": 112.28505116034648, "activation_energy_ref": 105.33002223187941, "activation_energy_abs_error": 6.9550289284670725, "enthalpy_of_reaction_pred": 87.41163780161878, "enthalpy_of_reaction_ref": 69.79585334274452, "enthalpy_of_reaction_abs_error": 17.61578445887426 }, "010489": { "activation_energy_pred": 119.24375168350525, "activation_energy_ref": 132.15057982289, "activation_energy_abs_error": 12.906828139384743, "enthalpy_of_reaction_pred": 100.57461662296555, "enthalpy_of_reaction_ref": 109.18130306684179, "enthalpy_of_reaction_abs_error": 8.606686443876242 }, "008476": { "activation_energy_pred": 152.12304865382612, "activation_energy_ref": 137.95532362067024, "activation_energy_abs_error": 14.167725033155875, "enthalpy_of_reaction_pred": 94.60679902217817, "enthalpy_of_reaction_ref": 72.18779518615338, "enthalpy_of_reaction_abs_error": 22.419003836024785 }, "007062": { "activation_energy_pred": 124.78368802234763, "activation_energy_ref": 106.91792441843427, "activation_energy_abs_error": 17.865763603913365, "enthalpy_of_reaction_pred": 31.910934114363045, "enthalpy_of_reaction_ref": 34.45010351619567, "enthalpy_of_reaction_abs_error": 2.5391694018326234 }, "008816": { "activation_energy_pred": 30.176889000169467, "activation_energy_ref": 28.286775905900868, "activation_energy_abs_error": 1.8901130942685995, "enthalpy_of_reaction_pred": -0.6080417932826094, "enthalpy_of_reaction_ref": -1.8670992764236871, "enthalpy_of_reaction_abs_error": 1.2590574831410777 }, "011107": { "activation_energy_pred": 74.59772000976955, "activation_energy_ref": 80.43202935211593, "activation_energy_abs_error": 5.834309342346387, "enthalpy_of_reaction_pred": 45.68195472899242, "enthalpy_of_reaction_ref": 69.6842152698664, "enthalpy_of_reaction_abs_error": 24.002260540873976 }, "002510": { "activation_energy_pred": 76.60200592095498, "activation_energy_ref": 53.58190364125767, "activation_energy_abs_error": 23.020102279697312, "enthalpy_of_reaction_pred": 29.084665778907947, "enthalpy_of_reaction_ref": 27.830292524158722, "enthalpy_of_reaction_abs_error": 1.2543732547492255 }, "001395": { "activation_energy_pred": 94.68561925465474, "activation_energy_ref": 90.77223996410612, "activation_energy_abs_error": 3.913379290548619, "enthalpy_of_reaction_pred": 64.1258891253674, "enthalpy_of_reaction_ref": 65.95027926701005, "enthalpy_of_reaction_abs_error": 1.8243901416426525 }, "000247": { "activation_energy_pred": 109.50382295768941, "activation_energy_ref": 97.82080049091019, "activation_energy_abs_error": 11.68302246677922, "enthalpy_of_reaction_pred": 25.05357389006531, "enthalpy_of_reaction_ref": 25.17028880887665, "enthalpy_of_reaction_abs_error": 0.11671491881133988 }, "005735": { "activation_energy_pred": 90.72208756505279, "activation_energy_ref": 91.54568062859471, "activation_energy_abs_error": 0.8235930635419209, "enthalpy_of_reaction_pred": 2.5560275384632405, "enthalpy_of_reaction_ref": 2.71121802466223, "enthalpy_of_reaction_abs_error": 0.15519048619898967 }, "000075": { "activation_energy_pred": 102.2636216043029, "activation_energy_ref": 90.18941696707043, "activation_energy_abs_error": 12.07420463723247, "enthalpy_of_reaction_pred": 40.82888041588012, "enthalpy_of_reaction_ref": 2.262300775386393, "enthalpy_of_reaction_abs_error": 38.56657964049373 }, "005507": { "activation_energy_pred": 96.858805663971, "activation_energy_ref": 78.80429957990418, "activation_energy_abs_error": 18.054506084066816, "enthalpy_of_reaction_pred": -11.642874338140246, "enthalpy_of_reaction_ref": -12.265529650496319, "enthalpy_of_reaction_abs_error": 0.6226553123560734 }, "000849": { "activation_energy_pred": 130.30110429477645, "activation_energy_ref": 131.89233314010198, "activation_energy_abs_error": 1.5912288453255314, "enthalpy_of_reaction_pred": 71.21971004706575, "enthalpy_of_reaction_ref": 74.99532806771458, "enthalpy_of_reaction_abs_error": 3.7756180206488352 }, "007250": { "activation_energy_pred": 116.85662464320194, "activation_energy_ref": 89.84189074957976, "activation_energy_abs_error": 27.01473389362218, "enthalpy_of_reaction_pred": 106.92527535284171, "enthalpy_of_reaction_ref": 83.19928717100993, "enthalpy_of_reaction_abs_error": 23.72598818183178 }, "006382": { "activation_energy_pred": 151.31232626279234, "activation_energy_ref": 97.47677703126101, "activation_energy_abs_error": 53.83554923153133, "enthalpy_of_reaction_pred": 68.88888317279634, "enthalpy_of_reaction_ref": 71.11191592511022, "enthalpy_of_reaction_abs_error": 2.223032752313884 }, "011335": { "activation_energy_pred": 122.36278088242398, "activation_energy_ref": 121.79007982232724, "activation_energy_abs_error": 0.5727010600967333, "enthalpy_of_reaction_pred": 49.97202738162014, "enthalpy_of_reaction_ref": 51.99920150003163, "enthalpy_of_reaction_abs_error": 2.0271741184114944 }, "008218": { "activation_energy_pred": 91.6341502549767, "activation_energy_ref": 92.28814617163152, "activation_energy_abs_error": 0.6539959166548215, "enthalpy_of_reaction_pred": 100.55209655652288, "enthalpy_of_reaction_ref": 74.84486554580508, "enthalpy_of_reaction_abs_error": 25.707231010717805 }, "002722": { "activation_energy_pred": 84.83309019674198, "activation_energy_ref": 64.01422768336488, "activation_energy_abs_error": 20.8188625133771, "enthalpy_of_reaction_pred": 20.560820639686426, "enthalpy_of_reaction_ref": 21.289705290604616, "enthalpy_of_reaction_abs_error": 0.7288846509181894 }, "000411": { "activation_energy_pred": 105.78801199875306, "activation_energy_ref": 61.690438700141385, "activation_energy_abs_error": 44.09757329861168, "enthalpy_of_reaction_pred": 28.08252282330068, "enthalpy_of_reaction_ref": 31.48720619722735, "enthalpy_of_reaction_abs_error": 3.404683373926673 }, "005163": { "activation_energy_pred": 60.894259594380856, "activation_energy_ref": 45.42744681323529, "activation_energy_abs_error": 15.466812781145563, "enthalpy_of_reaction_pred": 5.13457514331094, "enthalpy_of_reaction_ref": 5.085544861998642, "enthalpy_of_reaction_abs_error": 0.04903028131229803 }, "011751": { "activation_energy_pred": 105.57407136776601, "activation_energy_ref": 87.04463189208764, "activation_energy_abs_error": 18.529439475678373, "enthalpy_of_reaction_pred": 95.10224048336386, "enthalpy_of_reaction_ref": 85.30328299969551, "enthalpy_of_reaction_abs_error": 9.798957483668346 }, "010683": { "activation_energy_pred": 98.86309157518554, "activation_energy_ref": 73.67770330057829, "activation_energy_abs_error": 25.18538827460725, "enthalpy_of_reaction_pred": 29.99672846883186, "enthalpy_of_reaction_ref": 31.76748241498717, "enthalpy_of_reaction_abs_error": 1.7707539461553097 }, "007634": { "activation_energy_pred": 146.33539158437634, "activation_energy_ref": 100.68774433570798, "activation_energy_abs_error": 45.64764724866836, "enthalpy_of_reaction_pred": 100.56335658972966, "enthalpy_of_reaction_ref": 63.84709392959485, "enthalpy_of_reaction_abs_error": 36.71626266013482 }, "002346": { "activation_energy_pred": 114.15421667302144, "activation_energy_ref": 80.19395132508362, "activation_energy_abs_error": 33.96026534793782, "enthalpy_of_reaction_pred": 19.907738713547587, "enthalpy_of_reaction_ref": 20.687095728237182, "enthalpy_of_reaction_abs_error": 0.7793570146895945 }, "003294": { "activation_energy_pred": 77.6379289761826, "activation_energy_ref": 69.78015293079079, "activation_energy_abs_error": 7.857776045391802, "enthalpy_of_reaction_pred": 7.060040822048904, "enthalpy_of_reaction_ref": 8.518478135403711, "enthalpy_of_reaction_abs_error": 1.458437313354807 }, "002948": { "activation_energy_pred": 61.77254218465532, "activation_energy_ref": 57.395412925310666, "activation_energy_abs_error": 4.377129259344656, "enthalpy_of_reaction_pred": 72.61595416493947, "enthalpy_of_reaction_ref": 51.401052588626044, "enthalpy_of_reaction_abs_error": 21.214901576313423 }, "011563": { "activation_energy_pred": 123.07216297456762, "activation_energy_ref": 108.6072094164847, "activation_energy_abs_error": 14.464953558082925, "enthalpy_of_reaction_pred": 46.25621642265469, "enthalpy_of_reaction_ref": 48.80115160305286, "enthalpy_of_reaction_abs_error": 2.54493518039817 }, "007406": { "activation_energy_pred": 60.82669939511106, "activation_energy_ref": 133.61491931171622, "activation_energy_abs_error": 72.78821991660516, "enthalpy_of_reaction_pred": 33.622459162113955, "enthalpy_of_reaction_ref": 35.063616871018894, "enthalpy_of_reaction_abs_error": 1.4411577089049388 }, "002174": { "activation_energy_pred": 88.03093962810817, "activation_energy_ref": 59.337466009368654, "activation_energy_abs_error": 28.693473618739517, "enthalpy_of_reaction_pred": 100.13547532781377, "enthalpy_of_reaction_ref": 46.23425805385341, "enthalpy_of_reaction_abs_error": 53.901217273960356 }, "000623": { "activation_energy_pred": 127.32845552757499, "activation_energy_ref": 116.15676420190721, "activation_energy_abs_error": 11.17169132566778, "enthalpy_of_reaction_pred": 38.52057360805338, "enthalpy_of_reaction_ref": -0.16329364691046067, "enthalpy_of_reaction_abs_error": 38.68386725496384 }, "004283": { "activation_energy_pred": 97.50062755687395, "activation_energy_ref": 87.24163948826026, "activation_energy_abs_error": 10.25898806861369, "enthalpy_of_reaction_pred": 74.07975848214119, "enthalpy_of_reaction_ref": 50.90656585400575, "enthalpy_of_reaction_abs_error": 23.17319262813544 }, "005351": { "activation_energy_pred": 91.66793035459705, "activation_energy_ref": 74.51409106966457, "activation_energy_abs_error": 17.153839284932474, "enthalpy_of_reaction_pred": 47.50608010884025, "enthalpy_of_reaction_ref": 46.50772259381483, "enthalpy_of_reaction_abs_error": 0.9983575150254183 }, "004879": { "activation_energy_pred": 101.38533901399933, "activation_energy_ref": 86.00310695363441, "activation_energy_abs_error": 15.382232060364913, "enthalpy_of_reaction_pred": 81.96178172843065, "enthalpy_of_reaction_ref": 71.39074868292664, "enthalpy_of_reaction_abs_error": 10.57103304550401 }, "001537": { "activation_energy_pred": 128.06035768617585, "activation_energy_ref": 104.24805399554316, "activation_energy_abs_error": 23.81230369063269, "enthalpy_of_reaction_pred": 62.33554384512536, "enthalpy_of_reaction_ref": 65.42683272025897, "enthalpy_of_reaction_abs_error": 3.091288875133614 }, "004045": { "activation_energy_pred": 111.5981891345873, "activation_energy_ref": 105.14346442508395, "activation_energy_abs_error": 6.454724709503353, "enthalpy_of_reaction_pred": 61.69372195220785, "enthalpy_of_reaction_ref": 61.227599526173435, "enthalpy_of_reaction_abs_error": 0.466122426034417 }, "005197": { "activation_energy_pred": 111.45180870287004, "activation_energy_ref": 83.95551644358784, "activation_energy_abs_error": 27.4962922592822, "enthalpy_of_reaction_pred": 93.68347629904747, "enthalpy_of_reaction_ref": 70.15494204929564, "enthalpy_of_reaction_abs_error": 23.52853424975183 }, "006712": { "activation_energy_pred": 135.27803897313424, "activation_energy_ref": 106.68437224056106, "activation_energy_abs_error": 28.593666732573183, "enthalpy_of_reaction_pred": 115.41534039241378, "enthalpy_of_reaction_ref": 76.18007369246334, "enthalpy_of_reaction_abs_error": 39.235266699950444 }, "010677": { "activation_energy_pred": 137.98044694328564, "activation_energy_ref": 114.29098100107512, "activation_energy_abs_error": 23.689465942210518, "enthalpy_of_reaction_pred": 55.714644318213686, "enthalpy_of_reaction_ref": 55.22754981229082, "enthalpy_of_reaction_abs_error": 0.48709450592286885 }, "008688": { "activation_energy_pred": 105.2137503050617, "activation_energy_ref": 87.34246808339958, "activation_energy_abs_error": 17.871282221662113, "enthalpy_of_reaction_pred": 22.407466085947817, "enthalpy_of_reaction_ref": 20.325752066477435, "enthalpy_of_reaction_abs_error": 2.0817140194703825 }, "003260": { "activation_energy_pred": 104.67326871104888, "activation_energy_ref": 93.47572004419635, "activation_energy_abs_error": 11.197548666852526, "enthalpy_of_reaction_pred": 21.641783827741165, "enthalpy_of_reaction_ref": 26.24406221101526, "enthalpy_of_reaction_abs_error": 4.602278383274097 }, "011597": { "activation_energy_pred": 93.88615689679864, "activation_energy_ref": 72.78924799759989, "activation_energy_abs_error": 21.096908899198752, "enthalpy_of_reaction_pred": 8.399984773946926, "enthalpy_of_reaction_ref": 11.39065151847899, "enthalpy_of_reaction_abs_error": 2.9906667445320636 }, "006520": { "activation_energy_pred": 79.60843478777679, "activation_energy_ref": 63.05243949237047, "activation_energy_abs_error": 16.55599529540632, "enthalpy_of_reaction_pred": 9.773708825436188, "enthalpy_of_reaction_ref": 5.920543011452537, "enthalpy_of_reaction_abs_error": 3.853165813983651 }, "010445": { "activation_energy_pred": 110.97888730809791, "activation_energy_ref": 92.93599006644217, "activation_energy_abs_error": 18.042897241655737, "enthalpy_of_reaction_pred": 75.19450176981627, "enthalpy_of_reaction_ref": 70.99526091408916, "enthalpy_of_reaction_abs_error": 4.199240855727112 }, "009568": { "activation_energy_pred": 94.17891776023316, "activation_energy_ref": 82.12159936496755, "activation_energy_abs_error": 12.057318395265611, "enthalpy_of_reaction_pred": 53.00097631485551, "enthalpy_of_reaction_ref": 66.58057122051832, "enthalpy_of_reaction_abs_error": 13.579594905662816 }, "002180": { "activation_energy_pred": 94.08883749454981, "activation_energy_ref": 66.4620685079426, "activation_energy_abs_error": 27.626768986607203, "enthalpy_of_reaction_pred": 11.699174504174152, "enthalpy_of_reaction_ref": 12.066525884001749, "enthalpy_of_reaction_abs_error": 0.36735137982759625 }, "003052": { "activation_energy_pred": 62.90980553877307, "activation_energy_ref": 68.27318791719154, "activation_energy_abs_error": 5.363382378418464, "enthalpy_of_reaction_pred": -5.4048159403319005, "enthalpy_of_reaction_ref": -3.0196427476766985, "enthalpy_of_reaction_abs_error": 2.385173192655202 }, "001705": { "activation_energy_pred": 121.94615965365665, "activation_energy_ref": 103.25758887361735, "activation_energy_abs_error": 18.6885707800393, "enthalpy_of_reaction_pred": 22.047145023243502, "enthalpy_of_reaction_ref": 24.650695797638036, "enthalpy_of_reaction_abs_error": 2.6035507743945345 }, "004277": { "activation_energy_pred": 72.45831370001542, "activation_energy_ref": 66.12613640615018, "activation_energy_abs_error": 6.332177293865243, "enthalpy_of_reaction_pred": 10.235370187001536, "enthalpy_of_reaction_ref": 11.58755657961592, "enthalpy_of_reaction_abs_error": 1.3521863926143851 }, "007096": { "activation_energy_pred": 42.51788539727568, "activation_energy_ref": 36.73511894146213, "activation_energy_abs_error": 5.782766455813544, "enthalpy_of_reaction_pred": -3.9860517559864093, "enthalpy_of_reaction_ref": -5.139969321520766, "enthalpy_of_reaction_abs_error": 1.153917565534357 }, "010021": { "activation_energy_pred": 109.78532378791715, "activation_energy_ref": 99.23707445006585, "activation_energy_abs_error": 10.548249337851303, "enthalpy_of_reaction_pred": 71.3660904787539, "enthalpy_of_reaction_ref": 76.60967067879392, "enthalpy_of_reaction_abs_error": 5.2435802000400145 }, "009930": { "activation_energy_pred": 138.36328807240352, "activation_energy_ref": 107.74691052522394, "activation_energy_abs_error": 30.61637754717958, "enthalpy_of_reaction_pred": 66.8845972615527, "enthalpy_of_reaction_ref": 64.461059593159, "enthalpy_of_reaction_abs_error": 2.423537668393692 }, "006144": { "activation_energy_pred": 89.6073442773777, "activation_energy_ref": 81.7675137911865, "activation_energy_abs_error": 7.839830486191204, "enthalpy_of_reaction_pred": 10.899712146318052, "enthalpy_of_reaction_ref": 11.094400918082101, "enthalpy_of_reaction_abs_error": 0.1946887717640493 }, "003436": { "activation_energy_pred": 108.24269923829706, "activation_energy_ref": 102.622766741144, "activation_energy_abs_error": 5.619932497153059, "enthalpy_of_reaction_pred": 73.50549678847892, "enthalpy_of_reaction_ref": 83.28111220721621, "enthalpy_of_reaction_abs_error": 9.775615418737289 }, "006978": { "activation_energy_pred": 89.49474394525168, "activation_energy_ref": 78.15265705660568, "activation_energy_abs_error": 11.342086888646008, "enthalpy_of_reaction_pred": 11.665394404524704, "enthalpy_of_reaction_ref": 6.8184370606031734, "enthalpy_of_reaction_abs_error": 4.846957343921531 }, "001361": { "activation_energy_pred": 95.16980068260455, "activation_energy_ref": 72.8691389868327, "activation_energy_abs_error": 22.30066169577185, "enthalpy_of_reaction_pred": 17.802112503442913, "enthalpy_of_reaction_ref": 18.787342177820392, "enthalpy_of_reaction_abs_error": 0.9852296743774787 }, "004613": { "activation_energy_pred": 109.77406375471037, "activation_energy_ref": 86.66298698176979, "activation_energy_abs_error": 23.111076772940578, "enthalpy_of_reaction_pred": 90.46310680123861, "enthalpy_of_reaction_ref": 83.80413098074496, "enthalpy_of_reaction_abs_error": 6.6589758204936516 }, "001153": { "activation_energy_pred": 115.57298085733783, "activation_energy_ref": 112.85826679633465, "activation_energy_abs_error": 2.7147140610031784, "enthalpy_of_reaction_pred": 91.76927065348718, "enthalpy_of_reaction_ref": 74.5008103341388, "enthalpy_of_reaction_abs_error": 17.268460319348378 }, "000081": { "activation_energy_pred": 91.69045042103971, "activation_energy_ref": 78.8054526913038, "activation_energy_abs_error": 12.884997729735915, "enthalpy_of_reaction_pred": 11.609094238490798, "enthalpy_of_reaction_ref": 9.93287132322439, "enthalpy_of_reaction_abs_error": 1.6762229152664077 }, "004421": { "activation_energy_pred": 83.03148488330771, "activation_energy_ref": 82.50869482231792, "activation_energy_abs_error": 0.5227900609897915, "enthalpy_of_reaction_pred": 30.537210062873783, "enthalpy_of_reaction_ref": 34.91626503891894, "enthalpy_of_reaction_abs_error": 4.379054976045154 }, "010213": { "activation_energy_pred": 64.24974949067109, "activation_energy_ref": 58.01432424187078, "activation_energy_abs_error": 6.235425248800311, "enthalpy_of_reaction_pred": 18.151173532940447, "enthalpy_of_reaction_ref": 18.250122928089695, "enthalpy_of_reaction_abs_error": 0.09894939514924772 }, "006376": { "activation_energy_pred": 114.94241899767076, "activation_energy_ref": 108.46998477121815, "activation_energy_abs_error": 6.472434226452606, "enthalpy_of_reaction_pred": 53.98059920404921, "enthalpy_of_reaction_ref": 50.473026225867216, "enthalpy_of_reaction_abs_error": 3.5075729781819973 }, "003604": { "activation_energy_pred": 158.23724668633076, "activation_energy_ref": 143.30371524905786, "activation_energy_abs_error": 14.933531437272904, "enthalpy_of_reaction_pred": 85.71137278704555, "enthalpy_of_reaction_ref": 86.78158451098716, "enthalpy_of_reaction_abs_error": 1.0702117239416111 }, "002977": { "activation_energy_pred": 97.5344076565234, "activation_energy_ref": 84.00602605979657, "activation_energy_abs_error": 13.528381596726831, "enthalpy_of_reaction_pred": 19.23213672102429, "enthalpy_of_reaction_ref": 14.500645210442599, "enthalpy_of_reaction_abs_error": 4.731491510581691 }, "007439": { "activation_energy_pred": 90.15908590462641, "activation_energy_ref": 69.10475045233034, "activation_energy_abs_error": 21.054335452296073, "enthalpy_of_reaction_pred": 97.62448792220675, "enthalpy_of_reaction_ref": 66.52537260262761, "enthalpy_of_reaction_abs_error": 31.09911531957914 }, "008471": { "activation_energy_pred": 92.24219204825931, "activation_energy_ref": 58.286708085099235, "activation_energy_abs_error": 33.95548396316008, "enthalpy_of_reaction_pred": 80.71191804224509, "enthalpy_of_reaction_ref": 50.84356534833205, "enthalpy_of_reaction_abs_error": 29.86835269391304 }, "003099": { "activation_energy_pred": 106.7451148215041, "activation_energy_ref": 105.03270417512977, "activation_energy_abs_error": 1.7124106463743374, "enthalpy_of_reaction_pred": 14.761903537029866, "enthalpy_of_reaction_ref": 16.851304336625617, "enthalpy_of_reaction_abs_error": 2.089400799595751 }, "009791": { "activation_energy_pred": 75.03686130489223, "activation_energy_ref": 69.941654849943, "activation_energy_abs_error": 5.095206454949221, "enthalpy_of_reaction_pred": 28.893245214334456, "enthalpy_of_reaction_ref": 25.002603725297377, "enthalpy_of_reaction_abs_error": 3.8906414890370797 }, "002379": { "activation_energy_pred": 164.14876412108424, "activation_energy_ref": 129.79975654027658, "activation_energy_abs_error": 34.349007580807665, "enthalpy_of_reaction_pred": 107.82607800955884, "enthalpy_of_reaction_ref": 77.45500698365504, "enthalpy_of_reaction_abs_error": 30.371071025903802 }, "008643": { "activation_energy_pred": 112.3300912931445, "activation_energy_ref": 119.8839800177957, "activation_energy_abs_error": 7.553888724651188, "enthalpy_of_reaction_pred": 57.83153056149604, "enthalpy_of_reaction_ref": 49.15322475400171, "enthalpy_of_reaction_abs_error": 8.678305807494326 }, "005960": { "activation_energy_pred": 96.04808327290812, "activation_energy_ref": 78.39241103586392, "activation_energy_abs_error": 17.6556722370442, "enthalpy_of_reaction_pred": 3.2654096306068823, "enthalpy_of_reaction_ref": 5.978537560411496, "enthalpy_of_reaction_abs_error": 2.713127929804614 }, "008227": { "activation_energy_pred": 60.083537203317974, "activation_energy_ref": 45.44942533172434, "activation_energy_abs_error": 14.634111871593632, "enthalpy_of_reaction_pred": 25.447675052360864, "enthalpy_of_reaction_ref": 24.94742192470585, "enthalpy_of_reaction_abs_error": 0.5002531276550144 }, "001198": { "activation_energy_pred": 87.85077909674146, "activation_energy_ref": 94.59679749331553, "activation_energy_abs_error": 6.7460183965740725, "enthalpy_of_reaction_pred": -12.633757260540733, "enthalpy_of_reaction_ref": -13.957410090370104, "enthalpy_of_reaction_abs_error": 1.3236528298293706 }, "005538": { "activation_energy_pred": 90.9585482624243, "activation_energy_ref": 89.33406008931343, "activation_energy_abs_error": 1.6244881731108762, "enthalpy_of_reaction_pred": 6.71097979255137, "enthalpy_of_reaction_ref": 10.81524562035338, "enthalpy_of_reaction_abs_error": 4.10426582780201 }, "000876": { "activation_energy_pred": 123.25232350590522, "activation_energy_ref": 109.13820414894144, "activation_energy_abs_error": 14.114119356963784, "enthalpy_of_reaction_pred": 11.136172843718668, "enthalpy_of_reaction_ref": 16.849727656372124, "enthalpy_of_reaction_abs_error": 5.713554812653456 }, "000278": { "activation_energy_pred": 85.53121225570794, "activation_energy_ref": 68.69978722810629, "activation_energy_abs_error": 16.831425027601654, "enthalpy_of_reaction_pred": 88.94300231803209, "enthalpy_of_reaction_ref": 63.32373937574448, "enthalpy_of_reaction_abs_error": 25.619262942287605 }, "008829": { "activation_energy_pred": 107.06039575132309, "activation_energy_ref": 114.17328043389716, "activation_energy_abs_error": 7.112884682574077, "enthalpy_of_reaction_pred": 69.13660390337463, "enthalpy_of_reaction_ref": 69.93645110237412, "enthalpy_of_reaction_abs_error": 0.7998471989994869 }, "011138": { "activation_energy_pred": 91.76927065351629, "activation_energy_ref": 85.5843636218342, "activation_energy_abs_error": 6.184907031682087, "enthalpy_of_reaction_pred": -3.3329698298475705, "enthalpy_of_reaction_ref": -1.1311021635774523, "enthalpy_of_reaction_abs_error": 2.201867666270118 }, "007861": { "activation_energy_pred": 173.29191108679515, "activation_energy_ref": 134.07740193480277, "activation_energy_abs_error": 39.21450915199239, "enthalpy_of_reaction_pred": 154.42009542847518, "enthalpy_of_reaction_ref": 112.09215381069225, "enthalpy_of_reaction_abs_error": 42.327941617782926 }, "008015": { "activation_energy_pred": 93.95371709603933, "activation_energy_ref": 74.66633584391093, "activation_energy_abs_error": 19.287381252128398, "enthalpy_of_reaction_pred": 13.03911845604307, "enthalpy_of_reaction_ref": 16.453321150969714, "enthalpy_of_reaction_abs_error": 3.4142026949266437 }, "011904": { "activation_energy_pred": 115.64054105660762, "activation_energy_ref": 109.63739538463415, "activation_energy_abs_error": 6.003145671973471, "enthalpy_of_reaction_pred": 95.12476054977742, "enthalpy_of_reaction_ref": 83.2266495951626, "enthalpy_of_reaction_abs_error": 11.898110954614822 }, "006349": { "activation_energy_pred": 70.62292828696081, "activation_energy_ref": 57.515093033900484, "activation_energy_abs_error": 13.10783525306033, "enthalpy_of_reaction_pred": 36.70770826138323, "enthalpy_of_reaction_ref": 34.0105799579469, "enthalpy_of_reaction_abs_error": 2.6971283034363296 }, "009301": { "activation_energy_pred": 105.86683223117143, "activation_energy_ref": 84.84805633110227, "activation_energy_abs_error": 21.01877590006916, "enthalpy_of_reaction_pred": 89.26954328108695, "enthalpy_of_reaction_ref": 51.71415370030445, "enthalpy_of_reaction_abs_error": 37.5553895807825 }, "001950": { "activation_energy_pred": 130.53756499214796, "activation_energy_ref": 108.24632182857022, "activation_energy_abs_error": 22.291243163577747, "enthalpy_of_reaction_pred": 44.150590212550014, "enthalpy_of_reaction_ref": 44.018392162106466, "enthalpy_of_reaction_abs_error": 0.1321980504435487 }, "000882": { "activation_energy_pred": 98.94191180766211, "activation_energy_ref": 107.13943249359727, "activation_energy_abs_error": 8.19752068593516, "enthalpy_of_reaction_pred": 21.630523794534383, "enthalpy_of_reaction_ref": 22.43478434867575, "enthalpy_of_reaction_abs_error": 0.804260554141365 }, "007895": { "activation_energy_pred": 75.03686130489223, "activation_energy_ref": 58.84141332493164, "activation_energy_abs_error": 16.19544797996059, "enthalpy_of_reaction_pred": -7.544222250056919, "enthalpy_of_reaction_ref": -6.7497285407444, "enthalpy_of_reaction_abs_error": 0.7944937093125191 }, "003409": { "activation_energy_pred": 96.94888592965435, "activation_energy_ref": 86.71527521076496, "activation_energy_abs_error": 10.233610718889395, "enthalpy_of_reaction_pred": 83.15534524861141, "enthalpy_of_reaction_ref": 79.94638535517151, "enthalpy_of_reaction_abs_error": 3.2089598934398964 }, "010822": { "activation_energy_pred": 140.8292353452125, "activation_energy_ref": 119.53118736454053, "activation_energy_abs_error": 21.29804798067198, "enthalpy_of_reaction_pred": 84.88939036280499, "enthalpy_of_reaction_ref": 86.39556943660136, "enthalpy_of_reaction_abs_error": 1.5061790737963747 }, "009133": { "activation_energy_pred": 150.92948513367446, "activation_energy_ref": 123.07824885650189, "activation_energy_abs_error": 27.851236277172575, "enthalpy_of_reaction_pred": 35.165083711763145, "enthalpy_of_reaction_ref": 27.64527305678348, "enthalpy_of_reaction_abs_error": 7.519810654979665 }, "006947": { "activation_energy_pred": 102.60142260056455, "activation_energy_ref": 109.99339561519446, "activation_energy_abs_error": 7.391973014629912, "enthalpy_of_reaction_pred": 29.546327140473295, "enthalpy_of_reaction_ref": 30.84780010819668, "enthalpy_of_reaction_abs_error": 1.3014729677233845 }, "004248": { "activation_energy_pred": 72.965015194437, "activation_energy_ref": 55.8885132354917, "activation_energy_abs_error": 17.0765019589453, "enthalpy_of_reaction_pred": 36.96668902519741, "enthalpy_of_reaction_ref": 24.49507991716382, "enthalpy_of_reaction_abs_error": 12.47160910803359 }, "002983": { "activation_energy_pred": 96.22824380427483, "activation_energy_ref": 80.3387936213694, "activation_energy_abs_error": 15.88945018290542, "enthalpy_of_reaction_pred": 71.36609047878301, "enthalpy_of_reaction_ref": 38.776073601824464, "enthalpy_of_reaction_abs_error": 32.59001687695854 }, "003851": { "activation_energy_pred": 117.64482696782215, "activation_energy_ref": 98.26108528091572, "activation_energy_abs_error": 19.383741686906433, "enthalpy_of_reaction_pred": 25.526495284837438, "enthalpy_of_reaction_ref": 25.581062707904493, "enthalpy_of_reaction_abs_error": 0.05456742306705564 }, "009557": { "activation_energy_pred": 91.73549055386684, "activation_energy_ref": 69.29910104806186, "activation_energy_abs_error": 22.436389505804982, "enthalpy_of_reaction_pred": 57.49372956523439, "enthalpy_of_reaction_ref": 62.64477967171115, "enthalpy_of_reaction_abs_error": 5.1510501064767595 }, "008485": { "activation_energy_pred": 107.2405562826898, "activation_energy_ref": 86.35581514411024, "activation_energy_abs_error": 20.884741138579557, "enthalpy_of_reaction_pred": 93.00787430649507, "enthalpy_of_reaction_ref": 66.39732936190558, "enthalpy_of_reaction_abs_error": 26.610544944589492 }, "010648": { "activation_energy_pred": 92.35479238035623, "activation_energy_ref": 78.99669303631526, "activation_energy_abs_error": 13.358099344040966, "enthalpy_of_reaction_pred": 96.13816353859147, "enthalpy_of_reaction_ref": 70.80597852397477, "enthalpy_of_reaction_abs_error": 25.332185014616698 }, "009765": { "activation_energy_pred": 63.14626623617369, "activation_energy_ref": 54.25303692187299, "activation_energy_abs_error": 8.893229314300697, "enthalpy_of_reaction_pred": -33.69001936138375, "enthalpy_of_reaction_ref": -35.12937797894119, "enthalpy_of_reaction_abs_error": 1.4393586175574455 }, "004846": { "activation_energy_pred": 121.27055766110425, "activation_energy_ref": 132.52498201909475, "activation_energy_abs_error": 11.254424357990501, "enthalpy_of_reaction_pred": 121.4281981260574, "enthalpy_of_reaction_ref": 98.70390364032937, "enthalpy_of_reaction_abs_error": 22.724294485728024 }, "001508": { "activation_energy_pred": 111.98103026370518, "activation_energy_ref": 79.85044424294028, "activation_energy_abs_error": 32.130586020764895, "enthalpy_of_reaction_pred": 85.35105172437034, "enthalpy_of_reaction_ref": 68.23561629082542, "enthalpy_of_reaction_abs_error": 17.115435433544917 }, "005994": { "activation_energy_pred": 90.56444710015785, "activation_energy_ref": 104.39728528115666, "activation_energy_abs_error": 13.832838180998806, "enthalpy_of_reaction_pred": 11.383893574326066, "enthalpy_of_reaction_ref": 15.51141641268623, "enthalpy_of_reaction_abs_error": 4.127522838360164 }, "001648": { "activation_energy_pred": 71.27601021307055, "activation_energy_ref": 58.77865629296866, "activation_energy_abs_error": 12.497353920101887, "enthalpy_of_reaction_pred": 53.84547880550963, "enthalpy_of_reaction_ref": 45.767312646319624, "enthalpy_of_reaction_abs_error": 8.078166159190005 }, "009425": { "activation_energy_pred": 81.43256016762462, "activation_energy_ref": 85.0678633536736, "activation_energy_abs_error": 3.6353031860489864, "enthalpy_of_reaction_pred": 38.17151257858495, "enthalpy_of_reaction_ref": 41.67646696345764, "enthalpy_of_reaction_abs_error": 3.50495438487269 }, "003923": { "activation_energy_pred": 111.15904783943552, "activation_energy_ref": 98.89264668602846, "activation_energy_abs_error": 12.26640115340706, "enthalpy_of_reaction_pred": 20.85358150312095, "enthalpy_of_reaction_ref": 22.755499158083694, "enthalpy_of_reaction_abs_error": 1.9019176549627446 }, "010508": { "activation_energy_pred": 107.4207168140565, "activation_energy_ref": 73.09193000514642, "activation_energy_abs_error": 34.32878680891008, "enthalpy_of_reaction_pred": 43.936649581592064, "enthalpy_of_reaction_ref": 42.58872451575007, "enthalpy_of_reaction_abs_error": 1.3479250658419915 }, "009617": { "activation_energy_pred": 114.78477853271761, "activation_energy_ref": 112.9395349806291, "activation_energy_abs_error": 1.8452435520885047, "enthalpy_of_reaction_pred": 61.502301387663465, "enthalpy_of_reaction_ref": 61.6688543203054, "enthalpy_of_reaction_abs_error": 0.1665529326419346 }, "004108": { "activation_energy_pred": 150.89570503405412, "activation_energy_ref": 94.0932560483634, "activation_energy_abs_error": 56.80244898569072, "enthalpy_of_reaction_pred": 64.06958895933349, "enthalpy_of_reaction_ref": 65.30529060290428, "enthalpy_of_reaction_abs_error": 1.235701643570792 }, "004934": { "activation_energy_pred": 176.80504144800943, "activation_energy_ref": 161.8122285596619, "activation_energy_abs_error": 14.992812888347544, "enthalpy_of_reaction_pred": 98.04110915091587, "enthalpy_of_reaction_ref": 98.99668367422419, "enthalpy_of_reaction_abs_error": 0.9555745233083144 }, "003749": { "activation_energy_pred": 38.757034305424895, "activation_energy_ref": 45.76982494315598, "activation_energy_abs_error": 7.0127906377310865, "enthalpy_of_reaction_pred": -27.913622325169854, "enthalpy_of_reaction_ref": -26.73280240231543, "enthalpy_of_reaction_abs_error": 1.1808199228544254 }, "009273": { "activation_energy_pred": 107.55583721256698, "activation_energy_ref": 91.31558646709891, "activation_energy_abs_error": 16.240250745468074, "enthalpy_of_reaction_pred": 88.86418208558462, "enthalpy_of_reaction_ref": 67.1721521159634, "enthalpy_of_reaction_abs_error": 21.692029969621217 }, "001822": { "activation_energy_pred": 97.658268021798, "activation_energy_ref": 82.06374769983813, "activation_energy_abs_error": 15.594520321959862, "enthalpy_of_reaction_pred": 62.065303048089845, "enthalpy_of_reaction_ref": 39.842384410556406, "enthalpy_of_reaction_abs_error": 22.22291863753344 }, "008193": { "activation_energy_pred": 95.12476054977742, "activation_energy_ref": 60.67566587013425, "activation_energy_abs_error": 34.44909467964317, "enthalpy_of_reaction_pred": 21.48414336281712, "enthalpy_of_reaction_ref": 20.826112728827866, "enthalpy_of_reaction_abs_error": 0.6580306339892559 }, "010950": { "activation_energy_pred": 101.36281894758577, "activation_energy_ref": 83.4727286186826, "activation_energy_abs_error": 17.89009032890317, "enthalpy_of_reaction_pred": 80.57679764376371, "enthalpy_of_reaction_ref": 76.01937260088744, "enthalpy_of_reaction_abs_error": 4.557425042876275 }, "006835": { "activation_energy_pred": 68.01060058246367, "activation_energy_ref": 59.64505733709666, "activation_energy_abs_error": 8.365543245367007, "enthalpy_of_reaction_pred": -9.25574729780783, "enthalpy_of_reaction_ref": -11.308801507460885, "enthalpy_of_reaction_abs_error": 2.0530542096530553 }, "011882": { "activation_energy_pred": 97.57944778935052, "activation_energy_ref": 87.72887146056746, "activation_energy_abs_error": 9.850576328783063, "enthalpy_of_reaction_pred": 50.827789905510144, "enthalpy_of_reaction_ref": 45.65062983662938, "enthalpy_of_reaction_abs_error": 5.177160068880767 }, "009041": { "activation_energy_pred": 122.41908104845788, "activation_energy_ref": 115.15182977882796, "activation_energy_abs_error": 7.267251269629924, "enthalpy_of_reaction_pred": 105.79927203195984, "enthalpy_of_reaction_ref": 101.11278993324959, "enthalpy_of_reaction_abs_error": 4.686482098710258 }, "006009": { "activation_energy_pred": 85.17089119300363, "activation_energy_ref": 65.71833878444158, "activation_energy_abs_error": 19.452552408562042, "enthalpy_of_reaction_pred": 5.945297534344718, "enthalpy_of_reaction_ref": 7.542338050203398, "enthalpy_of_reaction_abs_error": 1.59704051585868 }, "008355": { "activation_energy_pred": 132.8458718000038, "activation_energy_ref": 111.78362711740192, "activation_energy_abs_error": 21.062244682601886, "enthalpy_of_reaction_pred": 33.194577900198055, "enthalpy_of_reaction_ref": 34.79831516224658, "enthalpy_of_reaction_abs_error": 1.6037372620485257 }, "009287": { "activation_energy_pred": 81.43256016762462, "activation_energy_ref": 78.73972929664887, "activation_energy_abs_error": 2.6928308709757403, "enthalpy_of_reaction_pred": 1.914205645531183, "enthalpy_of_reaction_ref": 2.666884921171004, "enthalpy_of_reaction_abs_error": 0.7526792756398208 }, "011278": { "activation_energy_pred": 107.15047601700644, "activation_energy_ref": 73.63364071640535, "activation_energy_abs_error": 33.51683530060109, "enthalpy_of_reaction_pred": 29.433726808376377, "enthalpy_of_reaction_ref": 31.660751089511905, "enthalpy_of_reaction_abs_error": 2.2270242811355274 }, "000904": { "activation_energy_pred": 104.83090917594382, "activation_energy_ref": 84.83134713492473, "activation_energy_abs_error": 19.99956204101909, "enthalpy_of_reaction_pred": 83.67330677621067, "enthalpy_of_reaction_ref": 63.982315752946306, "enthalpy_of_reaction_abs_error": 19.69099102326436 }, "004598": { "activation_energy_pred": 95.27114098149468, "activation_energy_ref": 87.16782894008793, "activation_energy_abs_error": 8.103312041406753, "enthalpy_of_reaction_pred": 4.639133682096144, "enthalpy_of_reaction_ref": 9.814399986120407, "enthalpy_of_reaction_abs_error": 5.175266304024262 }, "000138": { "activation_energy_pred": 80.66687790938886, "activation_energy_ref": 67.43896248296369, "activation_energy_abs_error": 13.22791542642517, "enthalpy_of_reaction_pred": 40.69376001736964, "enthalpy_of_reaction_ref": 18.834016644541407, "enthalpy_of_reaction_abs_error": 21.859743372828234 }, "005678": { "activation_energy_pred": 83.21164541464532, "activation_energy_ref": 68.22404878161615, "activation_energy_abs_error": 14.98759663302917, "enthalpy_of_reaction_pred": 4.920634512323886, "enthalpy_of_reaction_ref": 8.082102352782385, "enthalpy_of_reaction_abs_error": 3.1614678404584993 }, "008167": { "activation_energy_pred": 95.259880948317, "activation_energy_ref": 79.48235460353317, "activation_energy_abs_error": 15.777526344783837, "enthalpy_of_reaction_pred": -10.629471349297091, "enthalpy_of_reaction_ref": -10.086818405106897, "enthalpy_of_reaction_abs_error": 0.5426529441901948 }, "007913": { "activation_energy_pred": 116.67646411186433, "activation_energy_ref": 94.33480219458579, "activation_energy_abs_error": 22.341661917278543, "enthalpy_of_reaction_pred": 58.326972022710834, "enthalpy_of_reaction_ref": 58.44317775501986, "enthalpy_of_reaction_abs_error": 0.11620573230902664 }, "011876": { "activation_energy_pred": 113.90649594244314, "activation_energy_ref": 100.93113818354323, "activation_energy_abs_error": 12.975357758899918, "enthalpy_of_reaction_pred": 32.63157623974257, "enthalpy_of_reaction_ref": 33.47119874993223, "enthalpy_of_reaction_abs_error": 0.8396225101896562 }, "010198": { "activation_energy_pred": 133.31879319480504, "activation_energy_ref": 117.71169007653953, "activation_energy_abs_error": 15.607103118265513, "enthalpy_of_reaction_pred": 100.03413502892363, "enthalpy_of_reaction_ref": 69.36965450836578, "enthalpy_of_reaction_abs_error": 30.664480520557845 }, "009889": { "activation_energy_pred": 123.4550041036855, "activation_energy_ref": 114.4396681105136, "activation_energy_abs_error": 9.015335993171902, "enthalpy_of_reaction_pred": 118.77083028873312, "enthalpy_of_reaction_ref": 100.08614236535504, "enthalpy_of_reaction_abs_error": 18.68468792337808 }, "002039": { "activation_energy_pred": 102.52260236811708, "activation_energy_ref": 108.87554281170014, "activation_energy_abs_error": 6.352940443583066, "enthalpy_of_reaction_pred": 29.118445878499188, "enthalpy_of_reaction_ref": 33.01418248718255, "enthalpy_of_reaction_abs_error": 3.8957366086833645 }, "008503": { "activation_energy_pred": 86.11673398257699, "activation_energy_ref": 74.58907562535023, "activation_energy_abs_error": 11.527658357226755, "enthalpy_of_reaction_pred": 53.822958739096066, "enthalpy_of_reaction_ref": 20.627657468314283, "enthalpy_of_reaction_abs_error": 33.19530127078178 }, "006499": { "activation_energy_pred": 65.37575281155296, "activation_energy_ref": 46.693002477666596, "activation_energy_abs_error": 18.68275033388636, "enthalpy_of_reaction_pred": 14.705603370966855, "enthalpy_of_reaction_ref": 16.317427076748572, "enthalpy_of_reaction_abs_error": 1.6118237057817169 }, "002805": { "activation_energy_pred": 68.25832131307106, "activation_energy_ref": 57.17351861807401, "activation_energy_abs_error": 11.084802694997052, "enthalpy_of_reaction_pred": 2.409647106745979, "enthalpy_of_reaction_ref": 2.3781710857874714, "enthalpy_of_reaction_abs_error": 0.031476020958507434 }, "008731": { "activation_energy_pred": 103.84002625354333, "activation_energy_ref": 88.01831941926503, "activation_energy_abs_error": 15.821706834278302, "enthalpy_of_reaction_pred": 12.90399805753259, "enthalpy_of_reaction_ref": 10.304525341809494, "enthalpy_of_reaction_abs_error": 2.5994727157230955 }, "007779": { "activation_energy_pred": 125.39172981563024, "activation_energy_ref": 127.39454124038457, "activation_energy_abs_error": 2.002811424754327, "enthalpy_of_reaction_pred": 53.91303900477942, "enthalpy_of_reaction_ref": 56.22071416612016, "enthalpy_of_reaction_abs_error": 2.3076751613407396 }, "005812": { "activation_energy_pred": 82.5473034553288, "activation_energy_ref": 63.13528460782254, "activation_energy_abs_error": 19.41201884750626, "enthalpy_of_reaction_pred": 44.88249237116543, "enthalpy_of_reaction_ref": 11.682622316177003, "enthalpy_of_reaction_abs_error": 33.19987005498842 }, "003544": { "activation_energy_pred": 101.93708064124803, "activation_energy_ref": 74.81141740953899, "activation_energy_abs_error": 27.12566323170904, "enthalpy_of_reaction_pred": 2.9050885679316707, "enthalpy_of_reaction_ref": 4.9008445459767245, "enthalpy_of_reaction_abs_error": 1.9957559780450538 }, "002496": { "activation_energy_pred": 99.83145443114336, "activation_energy_ref": 73.61330840623123, "activation_energy_abs_error": 26.21814602491213, "enthalpy_of_reaction_pred": 16.113107522105565, "enthalpy_of_reaction_ref": 7.014348209515447, "enthalpy_of_reaction_abs_error": 9.098759312590118 }, "010153": { "activation_energy_pred": 98.25504978190293, "activation_energy_ref": 92.52352822970715, "activation_energy_abs_error": 5.7315215521957725, "enthalpy_of_reaction_pred": -23.083068078471115, "enthalpy_of_reaction_ref": -22.302581724332413, "enthalpy_of_reaction_abs_error": 0.7804863541387022 }, "008990": { "activation_energy_pred": 63.57414749811869, "activation_energy_ref": 55.84904766007094, "activation_energy_abs_error": 7.725099838047754, "enthalpy_of_reaction_pred": 20.560820639686426, "enthalpy_of_reaction_ref": 20.843514130625408, "enthalpy_of_reaction_abs_error": 0.282693490938982 }, "006036": { "activation_energy_pred": 120.54991553575383, "activation_energy_ref": 129.1913196114183, "activation_energy_abs_error": 8.641404075664468, "enthalpy_of_reaction_pred": 85.47491208964493, "enthalpy_of_reaction_ref": 96.49696909060003, "enthalpy_of_reaction_abs_error": 11.022057000955101 }, "009842": { "activation_energy_pred": 56.074965380918, "activation_energy_ref": 38.295818405080354, "activation_energy_abs_error": 17.779146975837648, "enthalpy_of_reaction_pred": -21.123822300112806, "enthalpy_of_reaction_ref": -23.826109975314466, "enthalpy_of_reaction_abs_error": 2.70228767520166 }, "011081": { "activation_energy_pred": 112.53277189092478, "activation_energy_ref": 91.67462221192545, "activation_energy_abs_error": 20.858149678999325, "enthalpy_of_reaction_pred": 14.998364234430483, "enthalpy_of_reaction_ref": 15.080411734466907, "enthalpy_of_reaction_abs_error": 0.08204750003642403 }, "004761": { "activation_energy_pred": 55.962365048821084, "activation_energy_ref": 48.40714676459902, "activation_energy_abs_error": 7.5552182842220645, "enthalpy_of_reaction_pred": 7.746902847808087, "enthalpy_of_reaction_ref": 7.445758823625511, "enthalpy_of_reaction_abs_error": 0.3011440241825767 }, "001213": { "activation_energy_pred": 81.63524076537578, "activation_energy_ref": 78.52828233150649, "activation_energy_abs_error": 3.106958433869295, "enthalpy_of_reaction_pred": 18.477714495995315, "enthalpy_of_reaction_ref": 17.33668728961493, "enthalpy_of_reaction_abs_error": 1.141027206380386 }, "005481": { "activation_energy_pred": 119.31131188274594, "activation_energy_ref": 93.29339196486399, "activation_energy_abs_error": 26.017919917881954, "enthalpy_of_reaction_pred": 24.344191797892563, "enthalpy_of_reaction_ref": -8.897616710222792, "enthalpy_of_reaction_abs_error": 33.241808508115355 }, "004553": { "activation_energy_pred": 99.95531479647616, "activation_energy_ref": 87.15782041536295, "activation_energy_abs_error": 12.79749438111321, "enthalpy_of_reaction_pred": 84.25882850307971, "enthalpy_of_reaction_ref": 70.4880201126507, "enthalpy_of_reaction_abs_error": 13.77080839042901 }, "001021": { "activation_energy_pred": 75.90388386198902, "activation_energy_ref": 73.07898379486869, "activation_energy_abs_error": 2.824900067120325, "enthalpy_of_reaction_pred": 46.830478116316954, "enthalpy_of_reaction_ref": 42.43476632691454, "enthalpy_of_reaction_abs_error": 4.395711789402412 }, "003776": { "activation_energy_pred": 94.30277812553686, "activation_energy_ref": 87.7287450801814, "activation_energy_abs_error": 6.574033045355463, "enthalpy_of_reaction_pred": 16.619809016527142, "enthalpy_of_reaction_ref": 18.63205831256346, "enthalpy_of_reaction_abs_error": 2.012249296036316 }, "010361": { "activation_energy_pred": 121.83355932158884, "activation_energy_ref": 121.39634399715578, "activation_energy_abs_error": 0.4372153244330548, "enthalpy_of_reaction_pred": 28.690564616583288, "enthalpy_of_reaction_ref": 25.406192013644613, "enthalpy_of_reaction_abs_error": 3.2843726029386744 }, "006204": { "activation_energy_pred": 98.00732905129553, "activation_energy_ref": 96.79838992963778, "activation_energy_abs_error": 1.2089391216577496, "enthalpy_of_reaction_pred": 21.67556392736151, "enthalpy_of_reaction_ref": 24.458321166515816, "enthalpy_of_reaction_abs_error": 2.782757239154307 }, "004137": { "activation_energy_pred": 101.07005808415124, "activation_energy_ref": 101.92346650653053, "activation_energy_abs_error": 0.8534084223792888, "enthalpy_of_reaction_pred": 30.942571258405223, "enthalpy_of_reaction_ref": 29.31233505863929, "enthalpy_of_reaction_abs_error": 1.6302361997659318 }, "000597": { "activation_energy_pred": 76.97358701683697, "activation_energy_ref": 59.71271954764961, "activation_energy_abs_error": 17.26086746918736, "enthalpy_of_reaction_pred": 9.210707164980704, "enthalpy_of_reaction_ref": 11.042227335012285, "enthalpy_of_reaction_abs_error": 1.831520170031581 }, "001445": { "activation_energy_pred": 100.52957649010932, "activation_energy_ref": 96.80204674092238, "activation_energy_abs_error": 3.7275297491869424, "enthalpy_of_reaction_pred": 93.39071543558384, "enthalpy_of_reaction_ref": 81.35025288769975, "enthalpy_of_reaction_abs_error": 12.04046254788409 }, "009628": { "activation_energy_pred": 85.1258510602056, "activation_energy_ref": 72.71022836794145, "activation_energy_abs_error": 12.41562269226415, "enthalpy_of_reaction_pred": -11.935635201545665, "enthalpy_of_reaction_ref": -8.119419147551525, "enthalpy_of_reaction_abs_error": 3.8162160539941397 }, "003312": { "activation_energy_pred": 111.94725016405573, "activation_energy_ref": 89.86036324733868, "activation_energy_abs_error": 22.08688691671705, "enthalpy_of_reaction_pred": 18.84929559190641, "enthalpy_of_reaction_ref": 10.105117333703674, "enthalpy_of_reaction_abs_error": 8.744178258202737 }, "006660": { "activation_energy_pred": 116.02338218569639, "activation_energy_ref": 92.21059391004383, "activation_energy_abs_error": 23.812788275652565, "enthalpy_of_reaction_pred": 107.73599774387549, "enthalpy_of_reaction_ref": 91.99472287777462, "enthalpy_of_reaction_abs_error": 15.741274866100866 }, "010705": { "activation_energy_pred": 102.62394266700721, "activation_energy_ref": 82.98355996390455, "activation_energy_abs_error": 19.64038270310266, "enthalpy_of_reaction_pred": 32.63157623974257, "enthalpy_of_reaction_ref": 34.49607178376755, "enthalpy_of_reaction_abs_error": 1.864495544024976 }, "003120": { "activation_energy_pred": 95.5639018449292, "activation_energy_ref": 92.2937353354937, "activation_energy_abs_error": 3.270166509435512, "enthalpy_of_reaction_pred": 54.31840020031086, "enthalpy_of_reaction_ref": 49.35188859858317, "enthalpy_of_reaction_abs_error": 4.966511601727689 }, "006452": { "activation_energy_pred": 63.078706036903895, "activation_energy_ref": 61.31798498349963, "activation_energy_abs_error": 1.7607210534042679, "enthalpy_of_reaction_pred": 8.827866035862826, "enthalpy_of_reaction_ref": 10.726875786174787, "enthalpy_of_reaction_abs_error": 1.8990097503119614 }, "010537": { "activation_energy_pred": 108.14135893940693, "activation_energy_ref": 84.46446193719748, "activation_energy_abs_error": 23.676897002209444, "enthalpy_of_reaction_pred": 88.97678241765243, "enthalpy_of_reaction_ref": 50.38236679788679, "enthalpy_of_reaction_abs_error": 38.59441561976564 }, "007580": { "activation_energy_pred": 111.4743287692545, "activation_energy_ref": 103.94651399250142, "activation_energy_abs_error": 7.527814776753075, "enthalpy_of_reaction_pred": 80.59931771014817, "enthalpy_of_reaction_ref": 90.67835626710439, "enthalpy_of_reaction_abs_error": 10.07903855695622 }, "004305": { "activation_energy_pred": 123.02712284171139, "activation_energy_ref": 113.06865647083032, "activation_energy_abs_error": 9.95846637088107, "enthalpy_of_reaction_pred": 79.38323412355385, "enthalpy_of_reaction_ref": 85.33988970471546, "enthalpy_of_reaction_abs_error": 5.956655581161613 }, "001677": { "activation_energy_pred": 79.83363545191241, "activation_energy_ref": 80.67071913808468, "activation_energy_abs_error": 0.8370836861722637, "enthalpy_of_reaction_pred": -2.9276086343452334, "enthalpy_of_reaction_ref": -1.8252641625877004, "enthalpy_of_reaction_abs_error": 1.102344471757533 }, "005011": { "activation_energy_pred": 73.58431702092639, "activation_energy_ref": 101.026438294939, "activation_energy_abs_error": 27.442121274012607, "enthalpy_of_reaction_pred": 30.21066909978981, "enthalpy_of_reaction_ref": 31.25572185125202, "enthalpy_of_reaction_abs_error": 1.045052751462208 }, "000563": { "activation_energy_pred": 110.87754700920777, "activation_energy_ref": 69.95894016255625, "activation_energy_abs_error": 40.91860684665153, "enthalpy_of_reaction_pred": 74.78914057428483, "enthalpy_of_reaction_ref": 61.18096565929591, "enthalpy_of_reaction_abs_error": 13.608174914988922 }, "002234": { "activation_energy_pred": 78.14463047057507, "activation_energy_ref": 73.47725864688982, "activation_energy_abs_error": 4.667371823685244, "enthalpy_of_reaction_pred": 40.569899652095046, "enthalpy_of_reaction_ref": 22.236237220815383, "enthalpy_of_reaction_abs_error": 18.333662431279663 }, "011623": { "activation_energy_pred": 113.5011347469117, "activation_energy_ref": 108.77133018360473, "activation_energy_abs_error": 4.7298045633069705, "enthalpy_of_reaction_pred": 67.40255878918106, "enthalpy_of_reaction_ref": 67.99420167054632, "enthalpy_of_reaction_abs_error": 0.5916428813652601 }, "006694": { "activation_energy_pred": 123.56760443575331, "activation_energy_ref": 102.2095597370062, "activation_energy_abs_error": 21.358044698747108, "enthalpy_of_reaction_pred": 14.255202042608289, "enthalpy_of_reaction_ref": 13.59264650210389, "enthalpy_of_reaction_abs_error": 0.6625555405043997 }, "007746": { "activation_energy_pred": 101.40785908041289, "activation_energy_ref": 83.09643843476078, "activation_energy_abs_error": 18.311420645652106, "enthalpy_of_reaction_pred": 98.8180514423293, "enthalpy_of_reaction_ref": 62.14294762525242, "enthalpy_of_reaction_abs_error": 36.67510381707689 }, "002006": { "activation_energy_pred": 97.68078808821156, "activation_energy_ref": 82.16016791557195, "activation_energy_abs_error": 15.52062017263961, "enthalpy_of_reaction_pred": 18.106133400084218, "enthalpy_of_reaction_ref": 16.74426904550637, "enthalpy_of_reaction_abs_error": 1.3618643545778468 }, "011411": { "activation_energy_pred": 184.66454462791444, "activation_energy_ref": 171.38414916745387, "activation_energy_abs_error": 13.280395460460568, "enthalpy_of_reaction_pred": 88.6840215542179, "enthalpy_of_reaction_ref": 48.751703419024125, "enthalpy_of_reaction_abs_error": 39.93231813519378 }, "007574": { "activation_energy_pred": 91.18374892661814, "activation_energy_ref": 75.39709507263615, "activation_energy_abs_error": 15.786653853981989, "enthalpy_of_reaction_pred": 3.783371158206137, "enthalpy_of_reaction_ref": 2.009838098223554, "enthalpy_of_reaction_abs_error": 1.773533059982583 }, "005223": { "activation_energy_pred": 92.60251311096363, "activation_energy_ref": 87.09362713978044, "activation_energy_abs_error": 5.50888597118319, "enthalpy_of_reaction_pred": 62.61704467536765, "enthalpy_of_reaction_ref": 52.419548557692906, "enthalpy_of_reaction_abs_error": 10.197496117674746 }, "000751": { "activation_energy_pred": 98.22126968225348, "activation_energy_ref": 71.51720614451915, "activation_energy_abs_error": 26.704063537734328, "enthalpy_of_reaction_pred": 11.845554935891414, "enthalpy_of_reaction_ref": 15.278460431582062, "enthalpy_of_reaction_abs_error": 3.4329054956906475 }, "001683": { "activation_energy_pred": 92.08455158333527, "activation_energy_ref": 66.9194991151453, "activation_energy_abs_error": 25.16505246818997, "enthalpy_of_reaction_pred": 35.581704940472264, "enthalpy_of_reaction_ref": 38.9861249231908, "enthalpy_of_reaction_abs_error": 3.4044199827185366 }, "008158": { "activation_energy_pred": 81.02719897209317, "activation_energy_ref": 67.90955754820607, "activation_energy_abs_error": 13.117641423887108, "enthalpy_of_reaction_pred": -27.249280365824234, "enthalpy_of_reaction_ref": -27.392659212608123, "enthalpy_of_reaction_abs_error": 0.14337884678388946 }, "002462": { "activation_energy_pred": 132.2378300067212, "activation_energy_ref": 111.5825931695581, "activation_energy_abs_error": 20.655236837163102, "enthalpy_of_reaction_pred": 23.015507879230427, "enthalpy_of_reaction_ref": 27.412223451246973, "enthalpy_of_reaction_abs_error": 4.3967155720165465 }, "011849": { "activation_energy_pred": 129.24266117313528, "activation_energy_ref": 114.34119330332032, "activation_energy_abs_error": 14.901467869814951, "enthalpy_of_reaction_pred": 23.533469406858785, "enthalpy_of_reaction_ref": 25.414273707807297, "enthalpy_of_reaction_abs_error": 1.8808043009485118 }, "008964": { "activation_energy_pred": 131.8099487447762, "activation_energy_ref": 133.6446929409285, "activation_energy_abs_error": 1.8347441961523145, "enthalpy_of_reaction_pred": 0.33780099626164883, "enthalpy_of_reaction_ref": 1.4746061082114466, "enthalpy_of_reaction_abs_error": 1.1368051119497977 }, "007110": { "activation_energy_pred": 137.12468441942474, "activation_energy_ref": 120.76714842810179, "activation_energy_abs_error": 16.357535991322948, "enthalpy_of_reaction_pred": 22.36242595312069, "enthalpy_of_reaction_ref": 23.903884375176858, "enthalpy_of_reaction_abs_error": 1.5414584220561665 }, "011075": { "activation_energy_pred": 95.16980068263365, "activation_energy_ref": 71.16286981801386, "activation_energy_abs_error": 24.00693086461979, "enthalpy_of_reaction_pred": 74.24865898027201, "enthalpy_of_reaction_ref": 63.42163386216271, "enthalpy_of_reaction_abs_error": 10.827025118109304 }, "005647": { "activation_energy_pred": 94.87703981917002, "activation_energy_ref": 77.47260768245906, "activation_energy_abs_error": 17.404432136710966, "enthalpy_of_reaction_pred": -6.181758231774438, "enthalpy_of_reaction_ref": -5.120224611076992, "enthalpy_of_reaction_abs_error": 1.0615336206974462 }, "004795": { "activation_energy_pred": 118.00514803049737, "activation_energy_ref": 98.9483562221285, "activation_energy_abs_error": 19.05679180836887, "enthalpy_of_reaction_pred": 77.31138801312773, "enthalpy_of_reaction_ref": 76.25936810852727, "enthalpy_of_reaction_abs_error": 1.0520199046004564 }, "000335": { "activation_energy_pred": 60.20739756862167, "activation_energy_ref": 71.19036954117473, "activation_energy_abs_error": 10.98297197255306, "enthalpy_of_reaction_pred": 51.81867282791063, "enthalpy_of_reaction_ref": 68.94340315149748, "enthalpy_of_reaction_abs_error": 17.124730323586846 }, "005475": { "activation_energy_pred": 119.69415301186382, "activation_energy_ref": 74.27460058164434, "activation_energy_abs_error": 45.41955243021948, "enthalpy_of_reaction_pred": 50.28730831146822, "enthalpy_of_reaction_ref": 53.22389475291129, "enthalpy_of_reaction_abs_error": 2.936586441443069 }, "000107": { "activation_energy_pred": 109.1998020610481, "activation_energy_ref": 67.57354380743345, "activation_energy_abs_error": 41.62625825361465, "enthalpy_of_reaction_pred": 35.5591848740587, "enthalpy_of_reaction_ref": 13.5568071155285, "enthalpy_of_reaction_abs_error": 22.0023777585302 }, "003782": { "activation_energy_pred": 72.00791237168596, "activation_energy_ref": 60.16161119451863, "activation_energy_abs_error": 11.846301177167334, "enthalpy_of_reaction_pred": 54.825101694703335, "enthalpy_of_reaction_ref": 45.64722095432808, "enthalpy_of_reaction_abs_error": 9.177880740375258 }, "002650": { "activation_energy_pred": 128.92738024325809, "activation_energy_ref": 90.75919322686968, "activation_energy_abs_error": 38.1681870163884, "enthalpy_of_reaction_pred": 92.47865274565993, "enthalpy_of_reaction_ref": 78.17125524446601, "enthalpy_of_reaction_abs_error": 14.307397501193918 }, "007322": { "activation_energy_pred": 84.78805006388575, "activation_energy_ref": 81.69238082959782, "activation_energy_abs_error": 3.095669234287925, "enthalpy_of_reaction_pred": 65.57843340930413, "enthalpy_of_reaction_ref": 72.63178058766061, "enthalpy_of_reaction_abs_error": 7.053347178356489 }, "010395": { "activation_energy_pred": 128.53327908093343, "activation_energy_ref": 136.20939585461747, "activation_energy_abs_error": 7.676116773684043, "enthalpy_of_reaction_pred": 41.59456267411588, "enthalpy_of_reaction_ref": 43.204243704502005, "enthalpy_of_reaction_abs_error": 1.6096810303861275 }, "011247": { "activation_energy_pred": 97.24164679308888, "activation_energy_ref": 81.38341004788526, "activation_energy_abs_error": 15.858236745203612, "enthalpy_of_reaction_pred": 102.0159008736955, "enthalpy_of_reaction_ref": 58.41889169596834, "enthalpy_of_reaction_abs_error": 43.59700917772716 }, "008736": { "activation_energy_pred": 116.8791447095864, "activation_energy_ref": 129.9026040842291, "activation_energy_abs_error": 13.023459374642698, "enthalpy_of_reaction_pred": 96.99392606248148, "enthalpy_of_reaction_ref": 94.13564280574792, "enthalpy_of_reaction_abs_error": 2.858283256733557 }, "005029": { "activation_energy_pred": 108.15261897262826, "activation_energy_ref": 104.19766818692733, "activation_energy_abs_error": 3.9549507857009303, "enthalpy_of_reaction_pred": 78.39235120118246, "enthalpy_of_reaction_ref": 91.61748069924943, "enthalpy_of_reaction_abs_error": 13.225129498066963 }, "001489": { "activation_energy_pred": 130.0871636637894, "activation_energy_ref": 115.44584500227938, "activation_energy_abs_error": 14.641318661510013, "enthalpy_of_reaction_pred": 15.775306525843916, "enthalpy_of_reaction_ref": 10.583359542884864, "enthalpy_of_reaction_abs_error": 5.1919469829590525 }, "005815": { "activation_energy_pred": 113.09577355138026, "activation_energy_ref": 114.28546600879054, "activation_energy_abs_error": 1.189692457410274, "enthalpy_of_reaction_pred": 65.92749443880166, "enthalpy_of_reaction_ref": 59.839301381638506, "enthalpy_of_reaction_abs_error": 6.088193057163153 }, "000769": { "activation_energy_pred": 99.50491346808849, "activation_energy_ref": 95.5749639319838, "activation_energy_abs_error": 3.9299495361046866, "enthalpy_of_reaction_pred": 15.381205363519257, "enthalpy_of_reaction_ref": 18.50365965042147, "enthalpy_of_reaction_abs_error": 3.1224542869022116 }, "008504": { "activation_energy_pred": 102.75906306548859, "activation_energy_ref": 87.37700927839614, "activation_energy_abs_error": 15.382053787092445, "enthalpy_of_reaction_pred": 62.26798364587012, "enthalpy_of_reaction_ref": 55.36804334257613, "enthalpy_of_reaction_abs_error": 6.899940303293988 }, "002802": { "activation_energy_pred": 111.9697702304693, "activation_energy_ref": 100.68254824372707, "activation_energy_abs_error": 11.287221986742225, "enthalpy_of_reaction_pred": 6.350658729905263, "enthalpy_of_reaction_ref": 7.0608043657266535, "enthalpy_of_reaction_abs_error": 0.7101456358213909 }, "011429": { "activation_energy_pred": 60.015977004077286, "activation_energy_ref": 64.03454242326552, "activation_energy_abs_error": 4.018565419188235, "enthalpy_of_reaction_pred": 12.408556596346898, "enthalpy_of_reaction_ref": 13.270930689614033, "enthalpy_of_reaction_abs_error": 0.8623740932671353 }, "007914": { "activation_energy_pred": 109.80784385435982, "activation_energy_ref": 95.36985512604588, "activation_energy_abs_error": 14.43798872831394, "enthalpy_of_reaction_pred": 3.0627290328557137, "enthalpy_of_reaction_ref": 3.2745781885751057, "enthalpy_of_reaction_abs_error": 0.211849155719392 }, "003588": { "activation_energy_pred": 88.34622055795626, "activation_energy_ref": 93.95564812028897, "activation_energy_abs_error": 5.609427562332712, "enthalpy_of_reaction_pred": 102.5676425009442, "enthalpy_of_reaction_ref": 74.79227303742664, "enthalpy_of_reaction_abs_error": 27.775369463517563 }, "008160": { "activation_energy_pred": 64.83527121754014, "activation_energy_ref": 79.23037008859683, "activation_energy_abs_error": 14.395098871056689, "enthalpy_of_reaction_pred": -32.383855509135174, "enthalpy_of_reaction_ref": -32.77997512673028, "enthalpy_of_reaction_abs_error": 0.3961196175951045 }, "011871": { "activation_energy_pred": 84.40520893479697, "activation_energy_ref": 67.52116364825633, "activation_energy_abs_error": 16.88404528654064, "enthalpy_of_reaction_pred": -21.574223628471373, "enthalpy_of_reaction_ref": -21.290872520883568, "enthalpy_of_reaction_abs_error": 0.283351107587805 }, "007128": { "activation_energy_pred": 115.05501932973857, "activation_energy_ref": 94.2210787195072, "activation_energy_abs_error": 20.833940610231366, "enthalpy_of_reaction_pred": 101.40785908041289, "enthalpy_of_reaction_ref": 77.7700117706845, "enthalpy_of_reaction_abs_error": 23.637847309728386 }, "008352": { "activation_energy_pred": 95.0797204169503, "activation_energy_ref": 79.56666162787587, "activation_energy_abs_error": 15.513058789074421, "enthalpy_of_reaction_pred": 89.02182255047956, "enthalpy_of_reaction_ref": 58.365058852446964, "enthalpy_of_reaction_abs_error": 30.65676369803259 }, "002668": { "activation_energy_pred": 109.17728199466364, "activation_energy_ref": 85.3981238368433, "activation_energy_abs_error": 23.779158157820348, "enthalpy_of_reaction_pred": 62.87602543918183, "enthalpy_of_reaction_ref": 26.59799266443588, "enthalpy_of_reaction_abs_error": 36.27803277474595 }, "009280": { "activation_energy_pred": 83.25668554747244, "activation_energy_ref": 81.89439306466375, "activation_energy_abs_error": 1.362292482808698, "enthalpy_of_reaction_pred": 18.984415990416892, "enthalpy_of_reaction_ref": 17.97065318544628, "enthalpy_of_reaction_abs_error": 1.0137628049706109 }, "000903": { "activation_energy_pred": 107.4544969136623, "activation_energy_ref": 95.87795869025285, "activation_energy_abs_error": 11.576538223409443, "enthalpy_of_reaction_pred": 105.38265080320707, "enthalpy_of_reaction_ref": 71.79919038031949, "enthalpy_of_reaction_abs_error": 33.58346042288758 }, "004759": { "activation_energy_pred": 81.11727923777653, "activation_energy_ref": 58.723470413533505, "activation_energy_abs_error": 22.393808824243024, "enthalpy_of_reaction_pred": 13.5120398508152, "enthalpy_of_reaction_ref": 11.744703645963455, "enthalpy_of_reaction_abs_error": 1.7673362048517447 }, "010957": { "activation_energy_pred": 183.5160212405899, "activation_energy_ref": 164.84235862176865, "activation_energy_abs_error": 18.673662618821254, "enthalpy_of_reaction_pred": 87.2202172370744, "enthalpy_of_reaction_ref": 83.96450193968485, "enthalpy_of_reaction_abs_error": 3.2557152973895427 }, "008194": { "activation_energy_pred": 100.05665509533719, "activation_energy_ref": 99.83919806906488, "activation_energy_abs_error": 0.21745702627231367, "enthalpy_of_reaction_pred": 97.91724878561217, "enthalpy_of_reaction_ref": 81.04769355829922, "enthalpy_of_reaction_abs_error": 16.869555227312958 }, "009046": { "activation_energy_pred": 98.05236918412265, "activation_energy_ref": 87.26326509547653, "activation_energy_abs_error": 10.789104088646127, "enthalpy_of_reaction_pred": 27.497001096402528, "enthalpy_of_reaction_ref": 29.364550873055123, "enthalpy_of_reaction_abs_error": 1.867549776652595 }, "011885": { "activation_energy_pred": 131.04426648656954, "activation_energy_ref": 117.90515117757604, "activation_energy_abs_error": 13.139115308993496, "enthalpy_of_reaction_pred": 88.03093962810817, "enthalpy_of_reaction_ref": 94.48472863517236, "enthalpy_of_reaction_abs_error": 6.453789007064188 }, "006832": { "activation_energy_pred": 70.46528782203677, "activation_energy_ref": 70.30305756043526, "activation_energy_abs_error": 0.16223026160150766, "enthalpy_of_reaction_pred": 74.54141984370654, "enthalpy_of_reaction_ref": 62.17267651302973, "enthalpy_of_reaction_abs_error": 12.368743330676807 }, "009274": { "activation_energy_pred": 120.95527673128527, "activation_energy_ref": 128.07422659633448, "activation_energy_abs_error": 7.118949865049217, "enthalpy_of_reaction_pred": 84.72048986467416, "enthalpy_of_reaction_ref": 90.46876848692773, "enthalpy_of_reaction_abs_error": 5.748278622253565 }, "010359": { "activation_energy_pred": 149.17291995306732, "activation_energy_ref": 101.42246296082158, "activation_energy_abs_error": 47.750456992245745, "enthalpy_of_reaction_pred": 34.05034042405896, "enthalpy_of_reaction_ref": 33.38541714119492, "enthalpy_of_reaction_abs_error": 0.6649232828640379 }, "001825": { "activation_energy_pred": 107.72473771069781, "activation_energy_ref": 88.41037414665334, "activation_energy_abs_error": 19.31436356404447, "enthalpy_of_reaction_pred": 63.74304799627862, "enthalpy_of_reaction_ref": 44.94344544780324, "enthalpy_of_reaction_abs_error": 18.799602548475377 }, "001019": { "activation_energy_pred": 69.11408383696107, "activation_energy_ref": 62.39228599559283, "activation_energy_abs_error": 6.721797841368243, "enthalpy_of_reaction_pred": 57.84279059473192, "enthalpy_of_reaction_ref": 45.6532398367126, "enthalpy_of_reaction_abs_error": 12.189550758019323 }, "009610": { "activation_energy_pred": 98.99821197369602, "activation_energy_ref": 88.98997293741559, "activation_energy_abs_error": 10.008239036280429, "enthalpy_of_reaction_pred": 19.164576521754498, "enthalpy_of_reaction_ref": 18.440320728957886, "enthalpy_of_reaction_abs_error": 0.7242557927966118 }, "006658": { "activation_energy_pred": 111.33920837074402, "activation_energy_ref": 123.2937853007752, "activation_energy_abs_error": 11.95457693003118, "enthalpy_of_reaction_pred": 37.63103098451393, "enthalpy_of_reaction_ref": 33.74046613016981, "enthalpy_of_reaction_abs_error": 3.8905648543441202 }, "004933": { "activation_energy_pred": 112.87057288721553, "activation_energy_ref": 106.23442581304698, "activation_energy_abs_error": 6.636147074168548, "enthalpy_of_reaction_pred": 29.681447538983775, "enthalpy_of_reaction_ref": 29.3559639081941, "enthalpy_of_reaction_abs_error": 0.3254836307896767 }, "009422": { "activation_energy_pred": 85.86901325196959, "activation_energy_ref": 71.42973571960465, "activation_energy_abs_error": 14.43927753236494, "enthalpy_of_reaction_pred": 78.50495153327938, "enthalpy_of_reaction_ref": 63.165643577842275, "enthalpy_of_reaction_abs_error": 15.339307955437107 }, "003118": { "activation_energy_pred": 117.99388799729059, "activation_energy_ref": 140.72507127167773, "activation_energy_abs_error": 22.73118327438715, "enthalpy_of_reaction_pred": 141.8201182675839, "enthalpy_of_reaction_ref": 126.52749128872529, "enthalpy_of_reaction_abs_error": 15.292626978858607 }, "003924": { "activation_energy_pred": 122.05875998575357, "activation_energy_ref": 118.97036735888105, "activation_energy_abs_error": 3.088392626872519, "enthalpy_of_reaction_pred": 85.48617212288082, "enthalpy_of_reaction_ref": 88.6555368808913, "enthalpy_of_reaction_abs_error": 3.169364758010488 }, "005472": { "activation_energy_pred": 95.95800300725386, "activation_energy_ref": 91.15616844408214, "activation_energy_abs_error": 4.801834563171724, "enthalpy_of_reaction_pred": 49.27390532265417, "enthalpy_of_reaction_ref": 55.97303449147148, "enthalpy_of_reaction_abs_error": 6.699129168817308 }, "000100": { "activation_energy_pred": 78.13337043736828, "activation_energy_ref": 57.015356366930064, "activation_energy_abs_error": 21.11801407043822, "enthalpy_of_reaction_pred": 40.88518058194313, "enthalpy_of_reaction_ref": 21.08028838125756, "enthalpy_of_reaction_abs_error": 19.804892200685572 }, "003785": { "activation_energy_pred": 88.14353996020509, "activation_energy_ref": 70.46135014522588, "activation_energy_abs_error": 17.68218981497921, "enthalpy_of_reaction_pred": 67.62775945337489, "enthalpy_of_reaction_ref": 51.44850604556268, "enthalpy_of_reaction_abs_error": 16.17925340781221 }, "002657": { "activation_energy_pred": 131.6185281802027, "activation_energy_ref": 131.14832668492454, "activation_energy_abs_error": 0.470201495278161, "enthalpy_of_reaction_pred": 50.32108841108857, "enthalpy_of_reaction_ref": 53.63610282482114, "enthalpy_of_reaction_abs_error": 3.3150144137325697 }, "010392": { "activation_energy_pred": 131.9901092760847, "activation_energy_ref": 121.57834068874945, "activation_energy_abs_error": 10.411768587335246, "enthalpy_of_reaction_pred": 33.32969829867943, "enthalpy_of_reaction_ref": 34.45248685986735, "enthalpy_of_reaction_abs_error": 1.1227885611879174 }, "007325": { "activation_energy_pred": 142.88982142243185, "activation_energy_ref": 95.42294405715074, "activation_energy_abs_error": 47.46687736528111, "enthalpy_of_reaction_pred": 46.09857595770154, "enthalpy_of_reaction_ref": 48.588572924549226, "enthalpy_of_reaction_abs_error": 2.4899969668476842 }, "011240": { "activation_energy_pred": 98.72797117667506, "activation_energy_ref": 69.2857334651926, "activation_energy_abs_error": 29.44223771148245, "enthalpy_of_reaction_pred": 39.79295736065251, "enthalpy_of_reaction_ref": 40.56581068932428, "enthalpy_of_reaction_abs_error": 0.772853328671772 }, "002465": { "activation_energy_pred": 115.30274006034597, "activation_energy_ref": 113.37134261988103, "activation_energy_abs_error": 1.9313974404649343, "enthalpy_of_reaction_pred": 107.67969757784158, "enthalpy_of_reaction_ref": 93.46870988511364, "enthalpy_of_reaction_abs_error": 14.21098769272794 }, "007117": { "activation_energy_pred": 117.96010789767024, "activation_energy_ref": 126.24163299784414, "activation_energy_abs_error": 8.281525100173894, "enthalpy_of_reaction_pred": 84.74300993108773, "enthalpy_of_reaction_ref": 90.11998574456084, "enthalpy_of_reaction_abs_error": 5.376975813473109 }, "008963": { "activation_energy_pred": 103.38962492521387, "activation_energy_ref": 95.67407333946903, "activation_energy_abs_error": 7.715551585744834, "enthalpy_of_reaction_pred": 26.28091750983731, "enthalpy_of_reaction_ref": 27.54288340648054, "enthalpy_of_reaction_abs_error": 1.2619658966432326 }, "011072": { "activation_energy_pred": 100.75477715430316, "activation_energy_ref": 60.09270557400305, "activation_energy_abs_error": 40.66207158030011, "enthalpy_of_reaction_pred": 83.03148488330771, "enthalpy_of_reaction_ref": 53.5065532476292, "enthalpy_of_reaction_abs_error": 29.524931635678513 }, "005640": { "activation_energy_pred": 149.08283968741307, "activation_energy_ref": 122.62656347479788, "activation_energy_abs_error": 26.456276212615194, "enthalpy_of_reaction_pred": 88.61646135497722, "enthalpy_of_reaction_ref": 86.38394005494774, "enthalpy_of_reaction_abs_error": 2.2325213000294752 }, "004792": { "activation_energy_pred": 112.07111052935943, "activation_energy_ref": 76.00793354288908, "activation_energy_abs_error": 36.06317698647035, "enthalpy_of_reaction_pred": 17.91471283553983, "enthalpy_of_reaction_ref": 18.64610009160242, "enthalpy_of_reaction_abs_error": 0.7313872560625896 }, "000332": { "activation_energy_pred": 119.78423327751807, "activation_energy_ref": 111.14136322482955, "activation_energy_abs_error": 8.642870052688522, "enthalpy_of_reaction_pred": 102.5676425009442, "enthalpy_of_reaction_ref": 105.92667528623133, "enthalpy_of_reaction_abs_error": 3.359032785287127 }, "002001": { "activation_energy_pred": 96.7912454647012, "activation_energy_ref": 83.68301375009469, "activation_energy_abs_error": 13.108231714606518, "enthalpy_of_reaction_pred": 84.56284939972102, "enthalpy_of_reaction_ref": 66.69804563332582, "enthalpy_of_reaction_abs_error": 17.864803766395198 }, "011416": { "activation_energy_pred": 113.23089394989074, "activation_energy_ref": 116.25825820802129, "activation_energy_abs_error": 3.0273642581305467, "enthalpy_of_reaction_pred": 42.24764460022561, "enthalpy_of_reaction_ref": 43.75318941153819, "enthalpy_of_reaction_abs_error": 1.505544811312575 }, "007573": { "activation_energy_pred": 100.46201629083953, "activation_energy_ref": 73.84888292153482, "activation_energy_abs_error": 26.613133369304705, "enthalpy_of_reaction_pred": 86.67973564300337, "enthalpy_of_reaction_ref": 69.96045591167058, "enthalpy_of_reaction_abs_error": 16.71927973133279 }, "005224": { "activation_energy_pred": 125.36920974921668, "activation_energy_ref": 84.89784060916281, "activation_energy_abs_error": 40.471369140053866, "enthalpy_of_reaction_pred": 54.50982076485525, "enthalpy_of_reaction_ref": 38.538376724056434, "enthalpy_of_reaction_abs_error": 15.971444040798815 }, "000756": { "activation_energy_pred": 70.02614652688499, "activation_energy_ref": 54.579260511207394, "activation_energy_abs_error": 15.446886015677592, "enthalpy_of_reaction_pred": 4.109912121290108, "enthalpy_of_reaction_ref": 4.633799113944406, "enthalpy_of_reaction_abs_error": 0.5238869926542975 }, "001684": { "activation_energy_pred": 72.0416924712772, "activation_energy_ref": 51.00055340380641, "activation_energy_abs_error": 21.041139067470795, "enthalpy_of_reaction_pred": -15.71900635981001, "enthalpy_of_reaction_ref": -13.087582907406613, "enthalpy_of_reaction_abs_error": 2.6314234524033964 }, "005016": { "activation_energy_pred": 108.5242000685248, "activation_energy_ref": 93.09612533278414, "activation_energy_abs_error": 15.428074735740665, "enthalpy_of_reaction_pred": 14.52544283962925, "enthalpy_of_reaction_ref": 13.918605219689198, "enthalpy_of_reaction_abs_error": 0.6068376199400518 }, "000564": { "activation_energy_pred": 93.69473633222515, "activation_energy_ref": 60.072626024571946, "activation_energy_abs_error": 33.6221103076532, "enthalpy_of_reaction_pred": 63.43902709960821, "enthalpy_of_reaction_ref": 33.698607359227026, "enthalpy_of_reaction_abs_error": 29.740419740381185 }, "002233": { "activation_energy_pred": 94.84325971954968, "activation_energy_ref": 72.97860223750467, "activation_energy_abs_error": 21.864657482045004, "enthalpy_of_reaction_pred": 8.625185438111657, "enthalpy_of_reaction_ref": 11.701507966121426, "enthalpy_of_reaction_abs_error": 3.0763225280097686 }, "008709": { "activation_energy_pred": 71.11836974817561, "activation_energy_ref": 52.24444832050358, "activation_energy_abs_error": 18.87392142767203, "enthalpy_of_reaction_pred": 16.845009680691874, "enthalpy_of_reaction_ref": 18.507801777595887, "enthalpy_of_reaction_abs_error": 1.6627920969040133 }, "006693": { "activation_energy_pred": 118.50058949168306, "activation_energy_ref": 101.63022926924168, "activation_energy_abs_error": 16.870360222441377, "enthalpy_of_reaction_pred": 29.613887339713983, "enthalpy_of_reaction_ref": 30.066839809704106, "enthalpy_of_reaction_abs_error": 0.45295246999012306 }, "011624": { "activation_energy_pred": 115.3477801932022, "activation_energy_ref": 116.35529250447871, "activation_energy_abs_error": 1.007512311276514, "enthalpy_of_reaction_pred": 7.7243827813945245, "enthalpy_of_reaction_ref": 8.68701832604711, "enthalpy_of_reaction_abs_error": 0.9626355446525849 }, "007741": { "activation_energy_pred": 88.97678241765243, "activation_energy_ref": 92.06832961089094, "activation_energy_abs_error": 3.0915471932385117, "enthalpy_of_reaction_pred": -2.860048435104545, "enthalpy_of_reaction_ref": -3.2109359290334396, "enthalpy_of_reaction_abs_error": 0.3508874939288944 }, "003127": { "activation_energy_pred": 103.71616588826873, "activation_energy_ref": 93.4409511887934, "activation_energy_abs_error": 10.275214699475328, "enthalpy_of_reaction_pred": 15.212304865388433, "enthalpy_of_reaction_ref": 16.377580195461633, "enthalpy_of_reaction_abs_error": 1.1652753300732002 }, "006455": { "activation_energy_pred": 98.93065177442622, "activation_energy_ref": 84.90619169318234, "activation_energy_abs_error": 14.024460081243888, "enthalpy_of_reaction_pred": 16.101847488898784, "enthalpy_of_reaction_ref": 13.197051115392242, "enthalpy_of_reaction_abs_error": 2.9047963735065423 }, "007587": { "activation_energy_pred": 147.07855377619853, "activation_energy_ref": 113.87938977094018, "activation_energy_abs_error": 33.19916400525835, "enthalpy_of_reaction_pred": 89.53978407810791, "enthalpy_of_reaction_ref": 71.04599605721887, "enthalpy_of_reaction_abs_error": 18.493788020889042 }, "010530": { "activation_energy_pred": 102.53386240129475, "activation_energy_ref": 59.457277894893195, "activation_energy_abs_error": 43.07658450640156, "enthalpy_of_reaction_pred": 20.448220307560405, "enthalpy_of_reaction_ref": 20.957894921855768, "enthalpy_of_reaction_abs_error": 0.5096746142953634 }, "004302": { "activation_energy_pred": 94.96712008485338, "activation_energy_ref": 92.2109863544465, "activation_energy_abs_error": 2.756133730406873, "enthalpy_of_reaction_pred": 76.27546495787101, "enthalpy_of_reaction_ref": 79.63715133324149, "enthalpy_of_reaction_abs_error": 3.361686375370482 }, "001670": { "activation_energy_pred": 110.07808465135167, "activation_energy_ref": 102.67600188194774, "activation_energy_abs_error": 7.402082769403933, "enthalpy_of_reaction_pred": 36.21226680019754, "enthalpy_of_reaction_ref": 36.89059382060077, "enthalpy_of_reaction_abs_error": 0.6783270204032306 }, "004130": { "activation_energy_pred": 109.28988232673146, "activation_energy_ref": 84.98946194638847, "activation_energy_abs_error": 24.300420380342985, "enthalpy_of_reaction_pred": 88.45882089005318, "enthalpy_of_reaction_ref": 66.87068691200693, "enthalpy_of_reaction_abs_error": 21.588133978046244 }, "000590": { "activation_energy_pred": 75.50978269969346, "activation_energy_ref": 52.03141124633839, "activation_energy_abs_error": 23.478371453355066, "enthalpy_of_reaction_pred": 18.71417519339593, "enthalpy_of_reaction_ref": 17.5917491108994, "enthalpy_of_reaction_abs_error": 1.1224260824965313 }, "001442": { "activation_energy_pred": 75.03686130489223, "activation_energy_ref": 77.42697324987967, "activation_energy_abs_error": 2.3901119449874386, "enthalpy_of_reaction_pred": 61.02937999286223, "enthalpy_of_reaction_ref": 64.49071550159715, "enthalpy_of_reaction_abs_error": 3.461335508734919 }, "003315": { "activation_energy_pred": 168.0447356113873, "activation_energy_ref": 140.19595385922003, "activation_energy_abs_error": 27.84878175216727, "enthalpy_of_reaction_pred": 18.004793101194082, "enthalpy_of_reaction_ref": 13.585534121695673, "enthalpy_of_reaction_abs_error": 4.419258979498409 }, "006667": { "activation_energy_pred": 74.7441004414577, "activation_energy_ref": 65.8956621621619, "activation_energy_abs_error": 8.848438279295806, "enthalpy_of_reaction_pred": 68.79880290711299, "enthalpy_of_reaction_ref": 53.42597739456687, "enthalpy_of_reaction_abs_error": 15.372825512546115 }, "010702": { "activation_energy_pred": 91.22878905947437, "activation_energy_ref": 65.39844469464151, "activation_energy_abs_error": 25.830344364832854, "enthalpy_of_reaction_pred": 32.56401604050188, "enthalpy_of_reaction_ref": 34.36661106190877, "enthalpy_of_reaction_abs_error": 1.802595021406887 }, "005486": { "activation_energy_pred": 103.82876622036565, "activation_energy_ref": 77.85717540624319, "activation_energy_abs_error": 25.971590814122465, "enthalpy_of_reaction_pred": 49.206345123413485, "enthalpy_of_reaction_ref": 32.71093603485497, "enthalpy_of_reaction_abs_error": 16.495409088558517 }, "004554": { "activation_energy_pred": 94.73065938746731, "activation_energy_ref": 89.1807530670485, "activation_energy_abs_error": 5.549906320418813, "enthalpy_of_reaction_pred": 4.076132021669764, "enthalpy_of_reaction_ref": 3.296563107694965, "enthalpy_of_reaction_abs_error": 0.7795689139747992 }, "001026": { "activation_energy_pred": 142.7997411567776, "activation_energy_ref": 123.87225457449676, "activation_energy_abs_error": 18.927486582280835, "enthalpy_of_reaction_pred": 92.62503317737719, "enthalpy_of_reaction_ref": 67.36990513061755, "enthalpy_of_reaction_abs_error": 25.255128046759637 }, "003771": { "activation_energy_pred": 73.10013559294748, "activation_energy_ref": 56.99678986828076, "activation_energy_abs_error": 16.103345724666724, "enthalpy_of_reaction_pred": 29.11844587852829, "enthalpy_of_reaction_ref": 30.917119006451685, "enthalpy_of_reaction_abs_error": 1.7986731279233936 }, "008399": { "activation_energy_pred": 130.32362436119, "activation_energy_ref": 110.51254955807235, "activation_energy_abs_error": 19.811074803117663, "enthalpy_of_reaction_pred": 103.25450452670339, "enthalpy_of_reaction_ref": 75.5480170568917, "enthalpy_of_reaction_abs_error": 27.70648746981169 }, "010366": { "activation_energy_pred": 104.26790751551744, "activation_energy_ref": 59.83673656228348, "activation_energy_abs_error": 44.43117095323396, "enthalpy_of_reaction_pred": 19.18709658816806, "enthalpy_of_reaction_ref": 18.05895851168316, "enthalpy_of_reaction_abs_error": 1.1281380764849018 }, "006203": { "activation_energy_pred": 89.5510441113147, "activation_energy_ref": 114.30673111183569, "activation_energy_abs_error": 24.755687000520993, "enthalpy_of_reaction_pred": 36.85408869310049, "enthalpy_of_reaction_ref": 34.81791548267938, "enthalpy_of_reaction_abs_error": 2.0361732104211114 }, "003543": { "activation_energy_pred": 102.06094100655173, "activation_energy_ref": 71.5265049560694, "activation_energy_abs_error": 30.534436050482327, "enthalpy_of_reaction_pred": -8.29864447505679, "enthalpy_of_reaction_ref": -6.440931955643464, "enthalpy_of_reaction_abs_error": 1.857712519413326 }, "010968": { "activation_energy_pred": 85.44113199002459, "activation_energy_ref": 73.96129829037818, "activation_energy_abs_error": 11.479833699646406, "enthalpy_of_reaction_pred": 25.33507472029305, "enthalpy_of_reaction_ref": 19.921814255416393, "enthalpy_of_reaction_abs_error": 5.413260464876657 }, "002491": { "activation_energy_pred": 93.41323550202651, "activation_energy_ref": 75.5766622358351, "activation_energy_abs_error": 17.836573266191408, "enthalpy_of_reaction_pred": 75.30710210191319, "enthalpy_of_reaction_ref": 73.03435249891481, "enthalpy_of_reaction_abs_error": 2.272749602998374 }, "009079": { "activation_energy_pred": 102.42126206922694, "activation_energy_ref": 86.64333878236357, "activation_energy_abs_error": 15.77792328686337, "enthalpy_of_reaction_pred": 34.18546082256944, "enthalpy_of_reaction_ref": 37.08053139329422, "enthalpy_of_reaction_abs_error": 2.8950705707247835 }, "008997": { "activation_energy_pred": 126.67537360146525, "activation_energy_ref": 99.15243930110591, "activation_energy_abs_error": 27.52293430035934, "enthalpy_of_reaction_pred": 14.70560337099596, "enthalpy_of_reaction_ref": 15.522789707756601, "enthalpy_of_reaction_abs_error": 0.817186336760642 }, "010154": { "activation_energy_pred": 129.17510097386548, "activation_energy_ref": 110.87433009193046, "activation_energy_abs_error": 18.300770881935023, "enthalpy_of_reaction_pred": 40.91896068159258, "enthalpy_of_reaction_ref": 40.778288840694586, "enthalpy_of_reaction_abs_error": 0.14067184089799412 }, "011086": { "activation_energy_pred": 139.15149039705284, "activation_energy_ref": 97.05193581359345, "activation_energy_abs_error": 42.099554583459394, "enthalpy_of_reaction_pred": 106.54243422375293, "enthalpy_of_reaction_ref": 90.81278629906592, "enthalpy_of_reaction_abs_error": 15.729647924687015 }, "009845": { "activation_energy_pred": 71.77145167428534, "activation_energy_ref": 83.09956594186951, "activation_energy_abs_error": 11.32811426758417, "enthalpy_of_reaction_pred": 79.99127591686556, "enthalpy_of_reaction_ref": 71.63976670970442, "enthalpy_of_reaction_abs_error": 8.351509207161143 }, "006031": { "activation_energy_pred": 85.9253134180326, "activation_energy_ref": 148.80906374566257, "activation_energy_abs_error": 62.88375032762997, "enthalpy_of_reaction_pred": 39.59027676290134, "enthalpy_of_reaction_ref": 40.1128868550004, "enthalpy_of_reaction_abs_error": 0.5226100920990575 }, "004766": { "activation_energy_pred": 125.27912948353332, "activation_energy_ref": 81.07624762289925, "activation_energy_abs_error": 44.20288186063408, "enthalpy_of_reaction_pred": 82.04060196090722, "enthalpy_of_reaction_ref": 47.88896276304149, "enthalpy_of_reaction_abs_error": 34.151639197865734 }, "001214": { "activation_energy_pred": 99.38105310278479, "activation_energy_ref": 98.80913032367243, "activation_energy_abs_error": 0.5719227791123558, "enthalpy_of_reaction_pred": 20.966181835188763, "enthalpy_of_reaction_ref": 20.407844484376255, "enthalpy_of_reaction_abs_error": 0.5583373508125078 }, "009084": { "activation_energy_pred": 82.96392468403792, "activation_energy_ref": 67.88906340335961, "activation_energy_abs_error": 15.074861280678306, "enthalpy_of_reaction_pred": 22.002104890416376, "enthalpy_of_reaction_ref": 24.18991667451337, "enthalpy_of_reaction_abs_error": 2.1878117840969935 }, "011847": { "activation_energy_pred": 58.82241348392563, "activation_energy_ref": 59.204615795228165, "activation_energy_abs_error": 0.38220231130253524, "enthalpy_of_reaction_pred": 38.03639218007447, "enthalpy_of_reaction_ref": 23.604700983909424, "enthalpy_of_reaction_abs_error": 14.431691196165048 }, "007922": { "activation_energy_pred": 122.59924157979549, "activation_energy_ref": 95.45933439699002, "activation_energy_abs_error": 27.139907182805473, "enthalpy_of_reaction_pred": 110.9788873080688, "enthalpy_of_reaction_ref": 76.18404865110642, "enthalpy_of_reaction_abs_error": 34.79483865696238 }, "010995": { "activation_energy_pred": 88.39126069081249, "activation_energy_ref": 72.84108052923693, "activation_energy_abs_error": 15.550180161575554, "enthalpy_of_reaction_pred": 81.13979930419009, "enthalpy_of_reaction_ref": 61.04477797340951, "enthalpy_of_reaction_abs_error": 20.095021330780583 }, "008156": { "activation_energy_pred": 110.10060471779434, "activation_energy_ref": 89.27530499882414, "activation_energy_abs_error": 20.8252997189702, "enthalpy_of_reaction_pred": 59.90337667198037, "enthalpy_of_reaction_ref": 42.779652737575816, "enthalpy_of_reaction_abs_error": 17.123723934404552 }, "005649": { "activation_energy_pred": 84.08992800494889, "activation_energy_ref": 81.32315307631507, "activation_energy_abs_error": 2.766774928633822, "enthalpy_of_reaction_pred": -1.227343619801104, "enthalpy_of_reaction_ref": -3.201995550887659, "enthalpy_of_reaction_abs_error": 1.9746519310865551 }, "000935": { "activation_energy_pred": 102.91670353041263, "activation_energy_ref": 75.98755423215334, "activation_energy_abs_error": 26.92914929825929, "enthalpy_of_reaction_pred": 70.44276775562321, "enthalpy_of_reaction_ref": 39.69083171652164, "enthalpy_of_reaction_abs_error": 30.751936039101565 }, "000109": { "activation_energy_pred": 88.44756085681729, "activation_energy_ref": 64.31750827212818, "activation_energy_abs_error": 24.13005258468911, "enthalpy_of_reaction_pred": 56.716787273820955, "enthalpy_of_reaction_ref": 27.469957521068864, "enthalpy_of_reaction_abs_error": 29.24682975275209 }, "008364": { "activation_energy_pred": 96.02556320652366, "activation_energy_ref": 61.397841208730824, "activation_energy_abs_error": 34.62772199779283, "enthalpy_of_reaction_pred": 107.69095761104836, "enthalpy_of_reaction_ref": 56.16289425303694, "enthalpy_of_reaction_abs_error": 51.52806335801142 }, "011249": { "activation_energy_pred": 122.91452250964358, "activation_energy_ref": 111.8279447213572, "activation_energy_abs_error": 11.086577788286377, "enthalpy_of_reaction_pred": 10.944752279174281, "enthalpy_of_reaction_ref": 12.763869732414605, "enthalpy_of_reaction_abs_error": 1.8191174532403238 }, "005823": { "activation_energy_pred": 109.43626275844872, "activation_energy_ref": 78.08392048711539, "activation_energy_abs_error": 31.352342271333328, "enthalpy_of_reaction_pred": 17.880932735919487, "enthalpy_of_reaction_ref": 18.877590398828033, "enthalpy_of_reaction_abs_error": 0.9966576629085466 }, "008700": { "activation_energy_pred": 96.70116519904695, "activation_energy_ref": 76.25045389751904, "activation_energy_abs_error": 20.450711301527917, "enthalpy_of_reaction_pred": 59.18273454660084, "enthalpy_of_reaction_ref": 27.13143537400174, "enthalpy_of_reaction_abs_error": 32.0512991725991 }, "007748": { "activation_energy_pred": 103.1193841281929, "activation_energy_ref": 102.22149446472758, "activation_energy_abs_error": 0.8978896634653211, "enthalpy_of_reaction_pred": 102.48882226849673, "enthalpy_of_reaction_ref": 94.99656023303396, "enthalpy_of_reaction_abs_error": 7.4922620354627725 }, "008532": { "activation_energy_pred": 123.77028503353358, "activation_energy_ref": 84.55111484279041, "activation_energy_abs_error": 39.21917019074317, "enthalpy_of_reaction_pred": 88.59394128856366, "enthalpy_of_reaction_ref": 75.30674061423633, "enthalpy_of_reaction_abs_error": 13.287200674327323 }, "002008": { "activation_energy_pred": 109.89792412001407, "activation_energy_ref": 85.0365390231018, "activation_energy_abs_error": 24.861385096912272, "enthalpy_of_reaction_pred": 90.05774560570717, "enthalpy_of_reaction_ref": 52.84948257927317, "enthalpy_of_reaction_abs_error": 37.208263026434 }, "002834": { "activation_energy_pred": 84.32638870233495, "activation_energy_ref": 59.58156455027347, "activation_energy_abs_error": 24.744824152061483, "enthalpy_of_reaction_pred": 57.83153056151059, "enthalpy_of_reaction_ref": 49.73302102192247, "enthalpy_of_reaction_abs_error": 8.098509539588122 }, "004139": { "activation_energy_pred": 112.51025182451122, "activation_energy_ref": 92.00213125435403, "activation_energy_abs_error": 20.50812057015719, "enthalpy_of_reaction_pred": 28.803164948680205, "enthalpy_of_reaction_ref": 27.36851992807351, "enthalpy_of_reaction_abs_error": 1.4346450206066947 }, "004905": { "activation_energy_pred": 84.06740793853533, "activation_energy_ref": 79.41936708733556, "activation_energy_abs_error": 4.648040851199767, "enthalpy_of_reaction_pred": -25.121134089305997, "enthalpy_of_reaction_ref": -24.817578924121335, "enthalpy_of_reaction_abs_error": 0.30355516518466175 }, "000599": { "activation_energy_pred": 98.95317184083979, "activation_energy_ref": 89.49474530489533, "activation_energy_abs_error": 9.458426535944454, "enthalpy_of_reaction_pred": 21.743124126602197, "enthalpy_of_reaction_ref": 20.450745423033368, "enthalpy_of_reaction_abs_error": 1.2923787035688292 }, "009626": { "activation_energy_pred": 92.94031410725438, "activation_energy_ref": 75.00635918186163, "activation_energy_abs_error": 17.933954925392754, "enthalpy_of_reaction_pred": 43.328607788309455, "enthalpy_of_reaction_ref": 19.30568129965104, "enthalpy_of_reaction_abs_error": 24.022926488658413 }, "009414": { "activation_energy_pred": 96.81376553114387, "activation_energy_ref": 71.79765630798647, "activation_energy_abs_error": 25.0161092231574, "enthalpy_of_reaction_pred": 17.09273041129927, "enthalpy_of_reaction_ref": 19.735336832585745, "enthalpy_of_reaction_abs_error": 2.642606421286473 }, "010539": { "activation_energy_pred": 122.12632018502336, "activation_energy_ref": 85.40460469169193, "activation_energy_abs_error": 36.72171549333143, "enthalpy_of_reaction_pred": 7.5667423164704815, "enthalpy_of_reaction_ref": 11.629401294369018, "enthalpy_of_reaction_abs_error": 4.062658977898536 }, "003912": { "activation_energy_pred": 98.35639008079306, "activation_energy_ref": 77.45929544593673, "activation_energy_abs_error": 20.89709463485633, "enthalpy_of_reaction_pred": 25.267514521052362, "enthalpy_of_reaction_ref": 26.475448100740323, "enthalpy_of_reaction_abs_error": 1.2079335796879604 }, "001679": { "activation_energy_pred": 109.37996259238571, "activation_energy_ref": 90.94420936846291, "activation_energy_abs_error": 18.435753223922802, "enthalpy_of_reaction_pred": 18.17369359935401, "enthalpy_of_reaction_ref": 21.681910306419013, "enthalpy_of_reaction_abs_error": 3.508216707065003 }, "009070": { "activation_energy_pred": 126.24749233952025, "activation_energy_ref": 129.1390146279009, "activation_energy_abs_error": 2.8915222883806564, "enthalpy_of_reaction_pred": 108.05127867375268, "enthalpy_of_reaction_ref": 101.95568597933743, "enthalpy_of_reaction_abs_error": 6.095592694415245 }, "002498": { "activation_energy_pred": 110.5510060461238, "activation_energy_ref": 110.83835202583577, "activation_energy_abs_error": 0.2873459797119722, "enthalpy_of_reaction_pred": 82.87384441835457, "enthalpy_of_reaction_ref": 83.06131346774055, "enthalpy_of_reaction_abs_error": 0.18746904938598163 }, "006804": { "activation_energy_pred": 89.71994460947462, "activation_energy_ref": 75.00070005064481, "activation_energy_abs_error": 14.719244558829814, "enthalpy_of_reaction_pred": 67.89800025039585, "enthalpy_of_reaction_ref": 56.90578556113178, "enthalpy_of_reaction_abs_error": 10.992214689264074 }, "010961": { "activation_energy_pred": 141.6962579022802, "activation_energy_ref": 117.98317664398928, "activation_energy_abs_error": 23.713081258290913, "enthalpy_of_reaction_pred": 103.7949861207162, "enthalpy_of_reaction_ref": 76.16794042073889, "enthalpy_of_reaction_abs_error": 27.627045699977316 }, "006038": { "activation_energy_pred": 121.00031686411239, "activation_energy_ref": 94.76826263102703, "activation_energy_abs_error": 26.232054233085364, "enthalpy_of_reaction_pred": 43.756489050225355, "enthalpy_of_reaction_ref": 33.70327778655337, "enthalpy_of_reaction_abs_error": 10.053211263671983 }, "001813": { "activation_energy_pred": 100.27059572629514, "activation_energy_ref": 96.98627491889056, "activation_energy_abs_error": 3.2843208074045833, "enthalpy_of_reaction_pred": 17.396751307940576, "enthalpy_of_reaction_ref": 20.5936441970116, "enthalpy_of_reaction_abs_error": 3.196892889071023 }, "009242": { "activation_energy_pred": 69.63204536456033, "activation_energy_ref": 50.463270399166504, "activation_energy_abs_error": 19.168774965393823, "enthalpy_of_reaction_pred": 20.132939377741423, "enthalpy_of_reaction_ref": 19.150832737708697, "enthalpy_of_reaction_abs_error": 0.9821066400327254 }, "008390": { "activation_energy_pred": 78.44865136721637, "activation_energy_ref": 82.21046210781788, "activation_energy_abs_error": 3.761810740601504, "enthalpy_of_reaction_pred": 5.033234844420804, "enthalpy_of_reaction_ref": -2.762502677796874, "enthalpy_of_reaction_abs_error": 7.795737522217678 }, "003778": { "activation_energy_pred": 100.93493768564076, "activation_energy_ref": 91.51005848584464, "activation_energy_abs_error": 9.424879199796123, "enthalpy_of_reaction_pred": 59.93715677160071, "enthalpy_of_reaction_ref": 47.458199048473034, "enthalpy_of_reaction_abs_error": 12.478957723127678 }, "005212": { "activation_energy_pred": 97.02770616213093, "activation_energy_ref": 86.86243891553022, "activation_energy_abs_error": 10.165267246600706, "enthalpy_of_reaction_pred": 81.33121986876358, "enthalpy_of_reaction_ref": 81.15330107713817, "enthalpy_of_reaction_abs_error": 0.1779187916254159 }, "000760": { "activation_energy_pred": 133.35257329439628, "activation_energy_ref": 87.37794602446957, "activation_energy_abs_error": 45.974627269926714, "enthalpy_of_reaction_pred": 75.49852266645757, "enthalpy_of_reaction_ref": 69.79166264634114, "enthalpy_of_reaction_abs_error": 5.706860020116437 }, "002037": { "activation_energy_pred": 133.6453341578308, "activation_energy_ref": 116.25366578012472, "activation_energy_abs_error": 17.391668377706083, "enthalpy_of_reaction_pred": 26.9002193363267, "enthalpy_of_reaction_ref": 28.52044938132167, "enthalpy_of_reaction_abs_error": 1.620230044994969 }, "007545": { "activation_energy_pred": 98.8180514423293, "activation_energy_ref": 86.97209920411115, "activation_energy_abs_error": 11.84595223821816, "enthalpy_of_reaction_pred": 72.49209379966487, "enthalpy_of_reaction_ref": 48.66438478860073, "enthalpy_of_reaction_abs_error": 23.827709011064144 }, "011420": { "activation_energy_pred": 113.9290160088567, "activation_energy_ref": 129.4702321884397, "activation_energy_abs_error": 15.541216179582989, "enthalpy_of_reaction_pred": 100.77729722071672, "enthalpy_of_reaction_ref": 86.31633645377588, "enthalpy_of_reaction_abs_error": 14.460960766940843 }, "006497": { "activation_energy_pred": 129.3552615052031, "activation_energy_ref": 118.19667562787072, "activation_energy_abs_error": 11.15858587733237, "enthalpy_of_reaction_pred": 23.78119013743708, "enthalpy_of_reaction_ref": 25.346583447651938, "enthalpy_of_reaction_abs_error": 1.5653933102148585 }, "002205": { "activation_energy_pred": 104.49310817968217, "activation_energy_ref": 79.44693244804512, "activation_energy_abs_error": 25.04617573163705, "enthalpy_of_reaction_pred": 46.53771725288243, "enthalpy_of_reaction_ref": 23.44637771381531, "enthalpy_of_reaction_abs_error": 23.09133953906712 }, "007777": { "activation_energy_pred": 81.83792136315606, "activation_energy_ref": 61.27049877055106, "activation_energy_abs_error": 20.567422592605, "enthalpy_of_reaction_pred": 14.165121776954038, "enthalpy_of_reaction_ref": 16.54745227494277, "enthalpy_of_reaction_abs_error": 2.3823304979887325 }, "011612": { "activation_energy_pred": 105.25879043791792, "activation_energy_ref": 56.8895684578456, "activation_energy_abs_error": 48.369221980072325, "enthalpy_of_reaction_pred": 27.677161627769237, "enthalpy_of_reaction_ref": -5.848108905251138, "enthalpy_of_reaction_abs_error": 33.525270533020375 }, "005020": { "activation_energy_pred": 111.81212976554525, "activation_energy_ref": 96.0763715938665, "activation_energy_abs_error": 15.735758171678754, "enthalpy_of_reaction_pred": 25.492715185217094, "enthalpy_of_reaction_ref": 24.863514623983065, "enthalpy_of_reaction_abs_error": 0.629200561234029 }, "001480": { "activation_energy_pred": 73.68565731981653, "activation_energy_ref": 55.31867880554637, "activation_energy_abs_error": 18.36697851427016, "enthalpy_of_reaction_pred": 43.74522901704768, "enthalpy_of_reaction_ref": 30.738232879171846, "enthalpy_of_reaction_abs_error": 13.00699613787583 }, "000552": { "activation_energy_pred": 128.46571888169274, "activation_energy_ref": 99.85919202619698, "activation_energy_abs_error": 28.60652685549576, "enthalpy_of_reaction_pred": 56.52536670927657, "enthalpy_of_reaction_ref": 48.249155258759856, "enthalpy_of_reaction_abs_error": 8.276211450516712 }, "009289": { "activation_energy_pred": 73.01005532726413, "activation_energy_ref": 72.3278805843147, "activation_energy_abs_error": 0.682174742949428, "enthalpy_of_reaction_pred": 8.062183777656173, "enthalpy_of_reaction_ref": 9.279294941283297, "enthalpy_of_reaction_abs_error": 1.2171111636271235 }, "002661": { "activation_energy_pred": 119.3338319491886, "activation_energy_ref": 88.83843122472172, "activation_energy_abs_error": 30.49540072446689, "enthalpy_of_reaction_pred": 88.59394128856366, "enthalpy_of_reaction_ref": 57.7872396784951, "enthalpy_of_reaction_abs_error": 30.806701610068558 }, "011276": { "activation_energy_pred": 102.21858147144667, "activation_energy_ref": 80.95457033996354, "activation_energy_abs_error": 21.26401113148313, "enthalpy_of_reaction_pred": 77.85186960714054, "enthalpy_of_reaction_ref": 70.07539932781947, "enthalpy_of_reaction_abs_error": 7.7764702793210745 }, "007313": { "activation_energy_pred": 108.38907967001433, "activation_energy_ref": 112.40052494438714, "activation_energy_abs_error": 4.011445274372818, "enthalpy_of_reaction_pred": 19.592457783670397, "enthalpy_of_reaction_ref": 24.474799690186046, "enthalpy_of_reaction_abs_error": 4.882341906515649 }, "004596": { "activation_energy_pred": 129.49038190371357, "activation_energy_ref": 90.78581186401425, "activation_energy_abs_error": 38.70457003969932, "enthalpy_of_reaction_pred": 92.99661427325918, "enthalpy_of_reaction_ref": 78.11765370093053, "enthalpy_of_reaction_abs_error": 14.878960572328651 }, "005444": { "activation_energy_pred": 104.60570851177908, "activation_energy_ref": 94.53911682456965, "activation_energy_abs_error": 10.066591687209439, "enthalpy_of_reaction_pred": 118.97351088648429, "enthalpy_of_reaction_ref": 78.4571643009258, "enthalpy_of_reaction_abs_error": 40.516346585558495 }, "000136": { "activation_energy_pred": 85.17089119300363, "activation_energy_ref": 65.3168035815761, "activation_energy_abs_error": 19.85408761142753, "enthalpy_of_reaction_pred": 7.319021585863084, "enthalpy_of_reaction_ref": 4.527280074893497, "enthalpy_of_reaction_abs_error": 2.7917415109695867 }, "005676": { "activation_energy_pred": 95.21484081546078, "activation_energy_ref": 71.440276309615, "activation_energy_abs_error": 23.774564505845774, "enthalpy_of_reaction_pred": 73.17895582539495, "enthalpy_of_reaction_ref": 62.012615104496945, "enthalpy_of_reaction_abs_error": 11.166340720898006 }, "000304": { "activation_energy_pred": 87.90707926280447, "activation_energy_ref": 65.36451689017122, "activation_energy_abs_error": 22.542562372633256, "enthalpy_of_reaction_pred": -6.598379460483557, "enthalpy_of_reaction_ref": -2.945278485160088, "enthalpy_of_reaction_abs_error": 3.6531009753234684 }, "011878": { "activation_energy_pred": 134.42227644927334, "activation_energy_ref": 136.06621627011918, "activation_energy_abs_error": 1.6439398208458442, "enthalpy_of_reaction_pred": 49.83690698310966, "enthalpy_of_reaction_ref": 44.88804138332489, "enthalpy_of_reaction_abs_error": 4.948865599784767 }, "002453": { "activation_energy_pred": 92.63629321061308, "activation_energy_ref": 81.89039068389684, "activation_energy_abs_error": 10.745902526716236, "enthalpy_of_reaction_pred": 61.73876208506408, "enthalpy_of_reaction_ref": 29.977952531160554, "enthalpy_of_reaction_abs_error": 31.760809553903528 }, "008169": { "activation_energy_pred": 119.19871155067813, "activation_energy_ref": 107.34115638807998, "activation_energy_abs_error": 11.857555162598146, "enthalpy_of_reaction_pred": 9.278267364250496, "enthalpy_of_reaction_ref": 9.83414538676152, "enthalpy_of_reaction_abs_error": 0.555878022511024 }, "003581": { "activation_energy_pred": 107.78103787670261, "activation_energy_ref": 76.48186840163544, "activation_energy_abs_error": 31.299169475067174, "enthalpy_of_reaction_pred": 75.17198170340271, "enthalpy_of_reaction_ref": 62.8347762930498, "enthalpy_of_reaction_abs_error": 12.337205410352908 }, "011044": { "activation_energy_pred": 83.16660528181819, "activation_energy_ref": 84.48662525723921, "activation_energy_abs_error": 1.320019975421019, "enthalpy_of_reaction_pred": 34.545781885273755, "enthalpy_of_reaction_ref": 38.766270962922135, "enthalpy_of_reaction_abs_error": 4.220489077648381 }, "009887": { "activation_energy_pred": 55.60204398611677, "activation_energy_ref": 43.16092170696356, "activation_energy_abs_error": 12.441122279153205, "enthalpy_of_reaction_pred": 2.724928036564961, "enthalpy_of_reaction_ref": 0.02781692921416834, "enthalpy_of_reaction_abs_error": 2.6971111073507927 }, "007121": { "activation_energy_pred": 115.70810125587741, "activation_energy_ref": 105.05812922655605, "activation_energy_abs_error": 10.649972029321361, "enthalpy_of_reaction_pred": 68.39344171158154, "enthalpy_of_reaction_ref": 67.55777022786788, "enthalpy_of_reaction_abs_error": 0.8356714837136678 }, "008955": { "activation_energy_pred": 112.17245082824957, "activation_energy_ref": 75.90191563285771, "activation_energy_abs_error": 36.27053519539186, "enthalpy_of_reaction_pred": 101.65557981102029, "enthalpy_of_reaction_ref": 68.99923756194767, "enthalpy_of_reaction_abs_error": 32.65634224907262 }, "010196": { "activation_energy_pred": 69.4068447003956, "activation_energy_ref": 72.28737146069761, "activation_energy_abs_error": 2.8805267603020184, "enthalpy_of_reaction_pred": -17.49809160680161, "enthalpy_of_reaction_ref": -16.46011720385286, "enthalpy_of_reaction_abs_error": 1.0379744029487483 }, "002695": { "activation_energy_pred": 135.615839969425, "activation_energy_ref": 105.24783060472691, "activation_energy_abs_error": 30.368009364698082, "enthalpy_of_reaction_pred": 113.81641567675979, "enthalpy_of_reaction_ref": 76.83593828766607, "enthalpy_of_reaction_abs_error": 36.98047738909372 }, "003747": { "activation_energy_pred": 99.15585243862006, "activation_energy_ref": 88.42626086616656, "activation_energy_abs_error": 10.7295915724535, "enthalpy_of_reaction_pred": 72.33445333472628, "enthalpy_of_reaction_ref": 48.75973779903143, "enthalpy_of_reaction_abs_error": 23.57471553569485 }, "006235": { "activation_energy_pred": 75.6111229985836, "activation_energy_ref": 71.92052610975225, "activation_energy_abs_error": 3.690596888831351, "enthalpy_of_reaction_pred": 44.35327081033029, "enthalpy_of_reaction_ref": 49.56917811598396, "enthalpy_of_reaction_abs_error": 5.215907305653673 }, "011282": { "activation_energy_pred": 75.46474256683723, "activation_energy_ref": 52.08684248197824, "activation_energy_abs_error": 23.377900084858993, "enthalpy_of_reaction_pred": 15.156004699325422, "enthalpy_of_reaction_ref": 15.781150722730672, "enthalpy_of_reaction_abs_error": 0.6251460234052502 }, "010350": { "activation_energy_pred": 95.55264181172242, "activation_energy_ref": 72.19640003505629, "activation_energy_abs_error": 23.35624177666614, "enthalpy_of_reaction_pred": 76.68082615340245, "enthalpy_of_reaction_ref": 61.48400754350587, "enthalpy_of_reaction_abs_error": 15.196818609896582 }, "004562": { "activation_energy_pred": 149.58954118180554, "activation_energy_ref": 91.87537710627657, "activation_energy_abs_error": 57.71416407552897, "enthalpy_of_reaction_pred": 42.5629255301028, "enthalpy_of_reaction_ref": 8.195932441652985, "enthalpy_of_reaction_abs_error": 34.36699308844982 }, "001010": { "activation_energy_pred": 102.19606140506221, "activation_energy_ref": 78.94722558782087, "activation_energy_abs_error": 23.248835817241343, "enthalpy_of_reaction_pred": 35.67178520615562, "enthalpy_of_reaction_ref": 39.59994048657245, "enthalpy_of_reaction_abs_error": 3.9281552804168314 }, "004750": { "activation_energy_pred": 129.42282170447288, "activation_energy_ref": 99.93280603835592, "activation_energy_abs_error": 29.49001566611696, "enthalpy_of_reaction_pred": 99.04325210652314, "enthalpy_of_reaction_ref": 88.64579134530504, "enthalpy_of_reaction_abs_error": 10.397460761218099 }, "005682": { "activation_energy_pred": 83.2229054478521, "activation_energy_ref": 66.19851805255166, "activation_energy_abs_error": 17.024387395300437, "enthalpy_of_reaction_pred": 35.53666480764514, "enthalpy_of_reaction_ref": 38.208807003335096, "enthalpy_of_reaction_abs_error": 2.6721421956899576 }, "001222": { "activation_energy_pred": 120.88771653201547, "activation_energy_ref": 97.40233583605732, "activation_energy_abs_error": 23.485380695958156, "enthalpy_of_reaction_pred": 60.81543936190428, "enthalpy_of_reaction_ref": 23.636023118102457, "enthalpy_of_reaction_abs_error": 37.179416243801825 }, "003575": { "activation_energy_pred": 128.99494044249877, "activation_energy_ref": 102.28387888154248, "activation_energy_abs_error": 26.711061560956296, "enthalpy_of_reaction_pred": 92.46739271245315, "enthalpy_of_reaction_ref": 83.89569377127918, "enthalpy_of_reaction_abs_error": 8.571698941173963 }, "009873": { "activation_energy_pred": 107.37567668120028, "activation_energy_ref": 95.799434040091, "activation_energy_abs_error": 11.576242641109275, "enthalpy_of_reaction_pred": 101.63305974460673, "enthalpy_of_reaction_ref": 71.34178066914319, "enthalpy_of_reaction_abs_error": 30.291279075463535 }, "006007": { "activation_energy_pred": 78.54999166610651, "activation_energy_ref": 79.37465823124512, "activation_energy_abs_error": 0.8246665651386138, "enthalpy_of_reaction_pred": -0.6080417932826094, "enthalpy_of_reaction_ref": -1.869272780866595, "enthalpy_of_reaction_abs_error": 1.2612309875839856 }, "010162": { "activation_energy_pred": 138.11556734182523, "activation_energy_ref": 114.00194958315114, "activation_energy_abs_error": 24.11361775867408, "enthalpy_of_reaction_pred": 37.42835038676276, "enthalpy_of_reaction_ref": 35.92472179807373, "enthalpy_of_reaction_abs_error": 1.5036285886890255 }, "004334": { "activation_energy_pred": 97.07274629495805, "activation_energy_ref": 55.01546830954612, "activation_energy_abs_error": 42.05727798541193, "enthalpy_of_reaction_pred": 14.547962906071916, "enthalpy_of_reaction_ref": 15.5419411706971, "enthalpy_of_reaction_abs_error": 0.9939782646251842 }, "001646": { "activation_energy_pred": 114.63839810100035, "activation_energy_ref": 77.09775606394396, "activation_energy_abs_error": 37.54064203705639, "enthalpy_of_reaction_pred": 102.48882226846763, "enthalpy_of_reaction_ref": 70.30709432868753, "enthalpy_of_reaction_abs_error": 32.1817279397801 }, "000794": { "activation_energy_pred": 59.7006960742292, "activation_energy_ref": 53.83614267213852, "activation_energy_abs_error": 5.864553402090678, "enthalpy_of_reaction_pred": 20.695941038167803, "enthalpy_of_reaction_ref": 21.895439347979845, "enthalpy_of_reaction_abs_error": 1.1994983098120429 }, "003111": { "activation_energy_pred": 116.09094238496618, "activation_energy_ref": 97.55978071838035, "activation_energy_abs_error": 18.53116166658583, "enthalpy_of_reaction_pred": 20.020339045644505, "enthalpy_of_reaction_ref": 19.354265340371057, "enthalpy_of_reaction_abs_error": 0.6660737052734476 }, "010506": { "activation_energy_pred": 100.16925542743411, "activation_energy_ref": 90.21096852817573, "activation_energy_abs_error": 9.958286899258383, "enthalpy_of_reaction_pred": -2.63484777091071, "enthalpy_of_reaction_ref": -2.814404360979097, "enthalpy_of_reaction_abs_error": 0.17955659006838687 }, "006463": { "activation_energy_pred": 123.74776496709092, "activation_energy_ref": 104.13123859316693, "activation_energy_abs_error": 19.61652637392399, "enthalpy_of_reaction_pred": 19.569937717256835, "enthalpy_of_reaction_ref": 18.687958172202343, "enthalpy_of_reaction_abs_error": 0.8819795450544916 }, "003323": { "activation_energy_pred": 69.82346592910471, "activation_energy_ref": 62.9635867268662, "activation_energy_abs_error": 6.859879202238517, "enthalpy_of_reaction_pred": 2.781228202598868, "enthalpy_of_reaction_ref": 4.013885664724512, "enthalpy_of_reaction_abs_error": 1.232657462125644 }, "009619": { "activation_energy_pred": 107.81481797635206, "activation_energy_ref": 108.09072050623945, "activation_energy_abs_error": 0.2759025298873894, "enthalpy_of_reaction_pred": 24.70451286059688, "enthalpy_of_reaction_ref": 26.571572383021703, "enthalpy_of_reaction_abs_error": 1.8670595224248245 }, "010734": { "activation_energy_pred": 95.80036254232982, "activation_energy_ref": 84.17805175177637, "activation_energy_abs_error": 11.622310790553456, "enthalpy_of_reaction_pred": -10.021429556014482, "enthalpy_of_reaction_ref": -9.650008134893142, "enthalpy_of_reaction_abs_error": 0.37142142112134025 }, "007783": { "activation_energy_pred": 128.47697891489952, "activation_energy_ref": 133.57450142796733, "activation_energy_abs_error": 5.0975225130678155, "enthalpy_of_reaction_pred": -0.8557625238900073, "enthalpy_of_reaction_ref": -1.8225649306259584, "enthalpy_of_reaction_abs_error": 0.9668024067359511 }, "006651": { "activation_energy_pred": 74.02345831607818, "activation_energy_ref": 72.00148486913531, "activation_energy_abs_error": 2.021973446942866, "enthalpy_of_reaction_pred": -35.87446580393589, "enthalpy_of_reaction_ref": -31.91790421155747, "enthalpy_of_reaction_abs_error": 3.9565615923784208 }, "004106": { "activation_energy_pred": 189.63021927306545, "activation_energy_ref": 162.29617834373494, "activation_energy_abs_error": 27.334040929330513, "enthalpy_of_reaction_pred": 92.71511344303144, "enthalpy_of_reaction_ref": 79.35687756267725, "enthalpy_of_reaction_abs_error": 13.358235880354187 }, "001474": { "activation_energy_pred": 138.14934744144557, "activation_energy_ref": 120.96628133609192, "activation_energy_abs_error": 17.183066105353646, "enthalpy_of_reaction_pred": 82.72746398666641, "enthalpy_of_reaction_ref": 77.2132900292927, "enthalpy_of_reaction_abs_error": 5.514173957373714 }, "005488": { "activation_energy_pred": 58.338232055917615, "activation_energy_ref": 43.447500002221204, "activation_energy_abs_error": 14.89073205369641, "enthalpy_of_reaction_pred": 18.71417519339593, "enthalpy_of_reaction_ref": 10.081566778477281, "enthalpy_of_reaction_abs_error": 8.63260841491865 }, "001814": { "activation_energy_pred": 121.78851918873261, "activation_energy_ref": 116.332416647434, "activation_energy_abs_error": 5.4561025412986055, "enthalpy_of_reaction_pred": 28.64552448372706, "enthalpy_of_reaction_ref": 31.897704619565047, "enthalpy_of_reaction_abs_error": 3.252180135837989 }, "001028": { "activation_energy_pred": 134.71503731270786, "activation_energy_ref": 131.1413855518913, "activation_energy_abs_error": 3.573651760816574, "enthalpy_of_reaction_pred": 94.17891776023316, "enthalpy_of_reaction_ref": 96.93690429505659, "enthalpy_of_reaction_abs_error": 2.7579865348234307 }, "009245": { "activation_energy_pred": 166.33321056360728, "activation_energy_ref": 104.34957441984443, "activation_energy_abs_error": 61.98363614376285, "enthalpy_of_reaction_pred": 111.85716989840148, "enthalpy_of_reaction_ref": 63.999637712113326, "enthalpy_of_reaction_abs_error": 47.857532186288154 }, "008397": { "activation_energy_pred": 121.27055766113335, "activation_energy_ref": 88.31121955849812, "activation_energy_abs_error": 32.95933810263523, "enthalpy_of_reaction_pred": 67.65027951978846, "enthalpy_of_reaction_ref": 55.09612034223392, "enthalpy_of_reaction_abs_error": 12.554159177554538 }, "010368": { "activation_energy_pred": 74.69906030863058, "activation_energy_ref": 84.98099063153495, "activation_energy_abs_error": 10.281930322904373, "enthalpy_of_reaction_pred": -35.71682533901185, "enthalpy_of_reaction_ref": -36.67569900475792, "enthalpy_of_reaction_abs_error": 0.9588736657460686 }, "006803": { "activation_energy_pred": 82.64864375418983, "activation_energy_ref": 73.44582337266183, "activation_energy_abs_error": 9.202820381528, "enthalpy_of_reaction_pred": 63.41650703319465, "enthalpy_of_reaction_ref": 57.3591043499473, "enthalpy_of_reaction_abs_error": 6.057402683247346 }, "009077": { "activation_energy_pred": 104.69578877746244, "activation_energy_ref": 95.51432775650756, "activation_energy_abs_error": 9.181461020954885, "enthalpy_of_reaction_pred": 35.33398420989397, "enthalpy_of_reaction_ref": 38.455951788899256, "enthalpy_of_reaction_abs_error": 3.121967579005286 }, "010966": { "activation_energy_pred": 68.07816078170436, "activation_energy_ref": 68.93543986830628, "activation_energy_abs_error": 0.8572790866019204, "enthalpy_of_reaction_pred": -11.642874338140246, "enthalpy_of_reaction_ref": -10.55295294491225, "enthalpy_of_reaction_abs_error": 1.0899213932279963 }, "011088": { "activation_energy_pred": 97.286686925916, "activation_energy_ref": 83.8779857683694, "activation_energy_abs_error": 13.408701157546602, "enthalpy_of_reaction_pred": 76.18538469221676, "enthalpy_of_reaction_ref": 77.61559637857135, "enthalpy_of_reaction_abs_error": 1.4302116863545962 }, "008999": { "activation_energy_pred": 111.81212976557435, "activation_energy_ref": 80.079609690496, "activation_energy_abs_error": 31.732520075078355, "enthalpy_of_reaction_pred": 20.71846110461047, "enthalpy_of_reaction_ref": 22.135028292250354, "enthalpy_of_reaction_abs_error": 1.4165671876398847 }, "004768": { "activation_energy_pred": 108.99712146329693, "activation_energy_ref": 80.90122205924126, "activation_energy_abs_error": 28.09589940405567, "enthalpy_of_reaction_pred": 94.89955988561269, "enthalpy_of_reaction_ref": 45.592870791995665, "enthalpy_of_reaction_abs_error": 49.306689093617024 }, "003129": { "activation_energy_pred": 69.74464569668635, "activation_energy_ref": 63.3197241309681, "activation_energy_abs_error": 6.42492156571825, "enthalpy_of_reaction_pred": -4.425193051138194, "enthalpy_of_reaction_ref": -7.643289009662112, "enthalpy_of_reaction_abs_error": 3.218095958523918 }, "009413": { "activation_energy_pred": 113.5011347469117, "activation_energy_ref": 105.01925081174704, "activation_energy_abs_error": 8.48188393516466, "enthalpy_of_reaction_pred": 34.11790062332875, "enthalpy_of_reaction_ref": 32.50103493925417, "enthalpy_of_reaction_abs_error": 1.6168656840745825 }, "003915": { "activation_energy_pred": 105.92313239723444, "activation_energy_ref": 106.60509696358349, "activation_energy_abs_error": 0.6819645663490519, "enthalpy_of_reaction_pred": 84.54032933330745, "enthalpy_of_reaction_ref": 69.55125160198077, "enthalpy_of_reaction_abs_error": 14.989077731326688 }, "007589": { "activation_energy_pred": 140.5927746478119, "activation_energy_ref": 133.68377736705588, "activation_energy_abs_error": 6.908997280756012, "enthalpy_of_reaction_pred": 16.507208684430225, "enthalpy_of_reaction_ref": 14.734112611709861, "enthalpy_of_reaction_abs_error": 1.7730960727203637 }, "004902": { "activation_energy_pred": 114.00783624130418, "activation_energy_ref": 107.97613307615393, "activation_energy_abs_error": 6.0317031651502475, "enthalpy_of_reaction_pred": 73.71943741943687, "enthalpy_of_reaction_ref": 41.84950413784827, "enthalpy_of_reaction_abs_error": 31.8699332815886 }, "009621": { "activation_energy_pred": 88.70654162063147, "activation_energy_ref": 89.50321291747969, "activation_energy_abs_error": 0.796671296848217, "enthalpy_of_reaction_pred": -0.5855217268690467, "enthalpy_of_reaction_ref": -0.7743666801543441, "enthalpy_of_reaction_abs_error": 0.18884495328529738 }, "006669": { "activation_energy_pred": 78.05455020492082, "activation_energy_ref": 73.6333109602565, "activation_energy_abs_error": 4.421239244664321, "enthalpy_of_reaction_pred": 30.94257125837612, "enthalpy_of_reaction_ref": 29.37502544905874, "enthalpy_of_reaction_abs_error": 1.5675458093173802 }, "008535": { "activation_energy_pred": 64.13714915854507, "activation_energy_ref": 57.0075956438086, "activation_energy_abs_error": 7.129553514736472, "enthalpy_of_reaction_pred": 19.18709658816806, "enthalpy_of_reaction_ref": 17.90808045299491, "enthalpy_of_reaction_abs_error": 1.2790161351731513 }, "011418": { "activation_energy_pred": 68.0556407153199, "activation_energy_ref": 44.51050822873367, "activation_energy_abs_error": 23.545132486586226, "enthalpy_of_reaction_pred": 10.336710485891672, "enthalpy_of_reaction_ref": 11.524879178614356, "enthalpy_of_reaction_abs_error": 1.1881686927226838 }, "002833": { "activation_energy_pred": 104.90972940842039, "activation_energy_ref": 87.19524683601048, "activation_energy_abs_error": 17.714482572409906, "enthalpy_of_reaction_pred": 1.7340451141790254, "enthalpy_of_reaction_ref": 0.9780145186377922, "enthalpy_of_reaction_abs_error": 0.7560305955412332 }, "000758": { "activation_energy_pred": 70.65670838658116, "activation_energy_ref": 55.21575232085888, "activation_energy_abs_error": 15.440956065722276, "enthalpy_of_reaction_pred": 3.5919505936617497, "enthalpy_of_reaction_ref": 4.667758293886436, "enthalpy_of_reaction_abs_error": 1.0758077002246864 }, "005018": { "activation_energy_pred": 99.42609323564102, "activation_energy_ref": 87.04351737254183, "activation_energy_abs_error": 12.382575863099191, "enthalpy_of_reaction_pred": -6.418218929145951, "enthalpy_of_reaction_ref": -6.093341794970911, "enthalpy_of_reaction_abs_error": 0.32487713417503983 }, "005824": { "activation_energy_pred": 93.37945540240617, "activation_energy_ref": 95.41663777540089, "activation_energy_abs_error": 2.037182372994721, "enthalpy_of_reaction_pred": 81.22987956987345, "enthalpy_of_reaction_ref": 76.8434650125273, "enthalpy_of_reaction_abs_error": 4.386414557346143 }, "008707": { "activation_energy_pred": 102.90544349723496, "activation_energy_ref": 91.26076284886221, "activation_energy_abs_error": 11.644680648372741, "enthalpy_of_reaction_pred": -7.307761552627198, "enthalpy_of_reaction_ref": -9.508293847786263, "enthalpy_of_reaction_abs_error": 2.2005322951590642 }, "000932": { "activation_energy_pred": 136.31396202836186, "activation_energy_ref": 112.00949487721664, "activation_energy_abs_error": 24.304467151145218, "enthalpy_of_reaction_pred": 90.86846799677005, "enthalpy_of_reaction_ref": 72.9386990997591, "enthalpy_of_reaction_abs_error": 17.929768897010945 }, "002659": { "activation_energy_pred": 121.54079845812521, "activation_energy_ref": 110.48790575590101, "activation_energy_abs_error": 11.052892702224199, "enthalpy_of_reaction_pred": 59.94841680480749, "enthalpy_of_reaction_ref": 56.84160577703733, "enthalpy_of_reaction_abs_error": 3.1068110277701635 }, "008363": { "activation_energy_pred": 75.98270409446559, "activation_energy_ref": 78.15756028995384, "activation_energy_abs_error": 2.174856195488246, "enthalpy_of_reaction_pred": 2.004285911214538, "enthalpy_of_reaction_ref": 5.2933883542136755, "enthalpy_of_reaction_abs_error": 3.2891024429991376 }, "011840": { "activation_energy_pred": 87.44541790123913, "activation_energy_ref": 64.08288801045273, "activation_energy_abs_error": 23.36252989078639, "enthalpy_of_reaction_pred": 85.08081092734938, "enthalpy_of_reaction_ref": 61.89148017804837, "enthalpy_of_reaction_abs_error": 23.189330749301007 }, "009083": { "activation_energy_pred": 101.94834067445481, "activation_energy_ref": 71.28333330934402, "activation_energy_abs_error": 30.665007365110796, "enthalpy_of_reaction_pred": 56.9982881040487, "enthalpy_of_reaction_ref": 58.764278545451816, "enthalpy_of_reaction_abs_error": 1.765990441403119 }, "008151": { "activation_energy_pred": 65.07173191494076, "activation_energy_ref": 53.37561128975358, "activation_energy_abs_error": 11.696120625187177, "enthalpy_of_reaction_pred": 40.77258024987532, "enthalpy_of_reaction_ref": 4.1327274206560105, "enthalpy_of_reaction_abs_error": 36.63985282921931 }, "010992": { "activation_energy_pred": 105.79927203193074, "activation_energy_ref": 70.03237646407797, "activation_energy_abs_error": 35.76689556785277, "enthalpy_of_reaction_pred": 87.98589949528105, "enthalpy_of_reaction_ref": 61.555061254417524, "enthalpy_of_reaction_abs_error": 26.430838240863523 }, "007925": { "activation_energy_pred": 110.07808465135167, "activation_energy_ref": 96.105500268779, "activation_energy_abs_error": 13.972584382572677, "enthalpy_of_reaction_pred": 47.13449901295826, "enthalpy_of_reaction_ref": 53.322044510161504, "enthalpy_of_reaction_abs_error": 6.187545497203246 }, "007119": { "activation_energy_pred": 105.05610984013765, "activation_energy_ref": 101.69804515689611, "activation_energy_abs_error": 3.358064683241537, "enthalpy_of_reaction_pred": -2.815008302248316, "enthalpy_of_reaction_ref": -1.4398413943708874, "enthalpy_of_reaction_abs_error": 1.3751669078774285 }, "003324": { "activation_energy_pred": 60.567718631296884, "activation_energy_ref": 91.01578849300859, "activation_energy_abs_error": 30.4480698617117, "enthalpy_of_reaction_pred": 24.14151120011229, "enthalpy_of_reaction_ref": 22.50609458546387, "enthalpy_of_reaction_abs_error": 1.6354166146484204 }, "007784": { "activation_energy_pred": 97.35424712515669, "activation_energy_ref": 72.58108497760259, "activation_energy_abs_error": 24.773162147554103, "enthalpy_of_reaction_pred": 83.12156514896196, "enthalpy_of_reaction_ref": 67.42786667260225, "enthalpy_of_reaction_abs_error": 15.693698476359714 }, "010733": { "activation_energy_pred": 80.6443578430044, "activation_energy_ref": 81.85580619075336, "activation_energy_abs_error": 1.2114483477489557, "enthalpy_of_reaction_pred": 38.55435370767373, "enthalpy_of_reaction_ref": 38.838550827349536, "enthalpy_of_reaction_abs_error": 0.2841971196758095 }, "006656": { "activation_energy_pred": 103.1869443274336, "activation_energy_ref": 79.60997007112019, "activation_energy_abs_error": 23.576974256313406, "enthalpy_of_reaction_pred": 90.37302653555525, "enthalpy_of_reaction_ref": 72.97901030693902, "enthalpy_of_reaction_abs_error": 17.394016228616238 }, "004101": { "activation_energy_pred": 106.70007468864787, "activation_energy_ref": 95.47173341893358, "activation_energy_abs_error": 11.228341269714292, "enthalpy_of_reaction_pred": 54.566120930889156, "enthalpy_of_reaction_ref": 48.251609134458704, "enthalpy_of_reaction_abs_error": 6.314511796430452 }, "001473": { "activation_energy_pred": 101.79070020953077, "activation_energy_ref": 100.45897083060117, "activation_energy_abs_error": 1.3317293789295945, "enthalpy_of_reaction_pred": 109.8754040536005, "enthalpy_of_reaction_ref": 61.90007718303241, "enthalpy_of_reaction_abs_error": 47.9753268705681 }, "004333": { "activation_energy_pred": 68.02186061569955, "activation_energy_ref": 85.12060439353809, "activation_energy_abs_error": 17.098743777838536, "enthalpy_of_reaction_pred": 92.61377314417041, "enthalpy_of_reaction_ref": 51.75832020002417, "enthalpy_of_reaction_abs_error": 40.855452944146236 }, "001641": { "activation_energy_pred": 71.95161220562295, "activation_energy_ref": 62.307569646887714, "activation_energy_abs_error": 9.644042558735237, "enthalpy_of_reaction_pred": 60.15109740255866, "enthalpy_of_reaction_ref": 46.997312872175826, "enthalpy_of_reaction_abs_error": 13.153784530382836 }, "000793": { "activation_energy_pred": 95.14728061622009, "activation_energy_ref": 72.20158188260393, "activation_energy_abs_error": 22.945698733616155, "enthalpy_of_reaction_pred": 77.24382781388704, "enthalpy_of_reaction_ref": 50.640070245746756, "enthalpy_of_reaction_abs_error": 26.60375756814028 }, "003116": { "activation_energy_pred": 97.17408659381908, "activation_energy_ref": 77.41286031130585, "activation_energy_abs_error": 19.761226282513235, "enthalpy_of_reaction_pred": 77.21004771423759, "enthalpy_of_reaction_ref": 67.26133256684989, "enthalpy_of_reaction_abs_error": 9.948715147387702 }, "010501": { "activation_energy_pred": 114.26681700511836, "activation_energy_ref": 96.72098004998406, "activation_energy_abs_error": 17.54583695513429, "enthalpy_of_reaction_pred": 6.7560199254367035, "enthalpy_of_reaction_ref": 5.136862898740219, "enthalpy_of_reaction_abs_error": 1.6191570266964845 }, "006464": { "activation_energy_pred": 108.5242000684957, "activation_energy_ref": 96.97366637148662, "activation_energy_abs_error": 11.550533697009087, "enthalpy_of_reaction_pred": -12.994078323215945, "enthalpy_of_reaction_ref": -13.137222921097418, "enthalpy_of_reaction_abs_error": 0.1431445978814736 }, "004757": { "activation_energy_pred": 90.24916617028066, "activation_energy_ref": 81.05465351662133, "activation_energy_abs_error": 9.19451265365933, "enthalpy_of_reaction_pred": 57.70767019622144, "enthalpy_of_reaction_ref": 58.8914545053849, "enthalpy_of_reaction_abs_error": 1.1837843091634568 }, "005685": { "activation_energy_pred": 94.82073965313612, "activation_energy_ref": 71.15425718808547, "activation_energy_abs_error": 23.66648246505065, "enthalpy_of_reaction_pred": 8.422504840331385, "enthalpy_of_reaction_ref": 8.014413912314922, "enthalpy_of_reaction_abs_error": 0.4080909280164633 }, "001225": { "activation_energy_pred": 93.4807957012672, "activation_energy_ref": 59.483067654800834, "activation_energy_abs_error": 33.997728046466364, "enthalpy_of_reaction_pred": 65.60095347574679, "enthalpy_of_reaction_ref": 49.3766988790012, "enthalpy_of_reaction_abs_error": 16.224254596745595 }, "009048": { "activation_energy_pred": 76.47814555565128, "activation_energy_ref": 99.13219258317258, "activation_energy_abs_error": 22.6540470275213, "enthalpy_of_reaction_pred": 33.91522002554848, "enthalpy_of_reaction_ref": 34.207788482657634, "enthalpy_of_reaction_abs_error": 0.29256845710915513 }, "010959": { "activation_energy_pred": 127.35097559398855, "activation_energy_ref": 108.50231205005548, "activation_energy_abs_error": 18.84866354393307, "enthalpy_of_reaction_pred": 95.0121602176805, "enthalpy_of_reaction_ref": 70.89564724001684, "enthalpy_of_reaction_abs_error": 24.11651297766366 }, "003572": { "activation_energy_pred": 106.88023521998548, "activation_energy_ref": 92.74280456753331, "activation_energy_abs_error": 14.137430652452167, "enthalpy_of_reaction_pred": 88.90922221838264, "enthalpy_of_reaction_ref": 64.17130785711925, "enthalpy_of_reaction_abs_error": 24.737914361263392 }, "006000": { "activation_energy_pred": 64.31730968991178, "activation_energy_ref": 38.55979355890304, "activation_energy_abs_error": 25.757516131008742, "enthalpy_of_reaction_pred": 20.504520473623415, "enthalpy_of_reaction_ref": 16.006108468427556, "enthalpy_of_reaction_abs_error": 4.49841200519586 }, "009874": { "activation_energy_pred": 75.10442150416202, "activation_energy_ref": 85.93970954828546, "activation_energy_abs_error": 10.835288044123445, "enthalpy_of_reaction_pred": 15.94420702397474, "enthalpy_of_reaction_ref": 16.924872038624017, "enthalpy_of_reaction_abs_error": 0.9806650146492757 }, "010165": { "activation_energy_pred": 121.63087872380856, "activation_energy_ref": 107.60124167357571, "activation_energy_abs_error": 14.02963705023285, "enthalpy_of_reaction_pred": 124.7386478894914, "enthalpy_of_reaction_ref": 95.5018644775264, "enthalpy_of_reaction_abs_error": 29.236783411965007 }, "002692": { "activation_energy_pred": 125.09896895219572, "activation_energy_ref": 99.32603872392792, "activation_energy_abs_error": 25.772930228267796, "enthalpy_of_reaction_pred": 14.97584416801692, "enthalpy_of_reaction_ref": 14.871433454245562, "enthalpy_of_reaction_abs_error": 0.10441071377135813 }, "003740": { "activation_energy_pred": 106.26093339349609, "activation_energy_ref": 90.3877416428295, "activation_energy_abs_error": 15.873191750666592, "enthalpy_of_reaction_pred": 25.357594786706613, "enthalpy_of_reaction_ref": 25.420806771493517, "enthalpy_of_reaction_abs_error": 0.06321198478690349 }, "011285": { "activation_energy_pred": 116.11346245137975, "activation_energy_ref": 89.54382771367091, "activation_energy_abs_error": 26.56963473770884, "enthalpy_of_reaction_pred": 59.58809574210318, "enthalpy_of_reaction_ref": 25.114979874837445, "enthalpy_of_reaction_abs_error": 34.47311586726573 }, "006232": { "activation_energy_pred": 173.6972722823266, "activation_energy_ref": 141.5925299829396, "activation_energy_abs_error": 32.104742299387, "enthalpy_of_reaction_pred": 75.01434123847866, "enthalpy_of_reaction_ref": 79.57765082429978, "enthalpy_of_reaction_abs_error": 4.563309585821116 }, "010357": { "activation_energy_pred": 79.92371571762487, "activation_energy_ref": 71.03971399739385, "activation_energy_abs_error": 8.884001720231026, "enthalpy_of_reaction_pred": -9.841269024676876, "enthalpy_of_reaction_ref": -4.5855817269475665, "enthalpy_of_reaction_abs_error": 5.25568729772931 }, "004565": { "activation_energy_pred": 82.32210279113497, "activation_energy_ref": 79.16388357972028, "activation_energy_abs_error": 3.158219211414689, "enthalpy_of_reaction_pred": 60.29747783430503, "enthalpy_of_reaction_ref": 61.49763334647287, "enthalpy_of_reaction_abs_error": 1.2001555121678393 }, "001017": { "activation_energy_pred": 116.16976261744276, "activation_energy_ref": 77.9296223136771, "activation_energy_abs_error": 38.240140303765656, "enthalpy_of_reaction_pred": 105.0223297405173, "enthalpy_of_reaction_ref": 71.77172466815682, "enthalpy_of_reaction_abs_error": 33.250605072360486 }, "005671": { "activation_energy_pred": 117.79120739953942, "activation_energy_ref": 138.9816745648568, "activation_energy_abs_error": 21.190467165317386, "enthalpy_of_reaction_pred": 107.31937651513726, "enthalpy_of_reaction_ref": 118.35103579916176, "enthalpy_of_reaction_abs_error": 11.0316592840245 }, "000303": { "activation_energy_pred": 137.47374544889317, "activation_energy_ref": 117.36882186177536, "activation_energy_abs_error": 20.10492358711781, "enthalpy_of_reaction_pred": 110.46092578046955, "enthalpy_of_reaction_ref": 82.75582335540093, "enthalpy_of_reaction_abs_error": 27.705102425068617 }, "002454": { "activation_energy_pred": 77.97572997244424, "activation_energy_ref": 103.01089143956779, "activation_energy_abs_error": 25.035161467123544, "enthalpy_of_reaction_pred": 35.288944077066844, "enthalpy_of_reaction_ref": 34.76307906326838, "enthalpy_of_reaction_abs_error": 0.525865013798466 }, "003586": { "activation_energy_pred": 127.90271722123725, "activation_energy_ref": 115.84045639139367, "activation_energy_abs_error": 12.06226082984358, "enthalpy_of_reaction_pred": 121.43945815926418, "enthalpy_of_reaction_ref": 98.15988877697964, "enthalpy_of_reaction_abs_error": 23.279569382284535 }, "009880": { "activation_energy_pred": 73.03257539367769, "activation_energy_ref": 51.49668848028523, "activation_energy_abs_error": 21.53588691339246, "enthalpy_of_reaction_pred": -22.632666750141652, "enthalpy_of_reaction_ref": -26.683674310857896, "enthalpy_of_reaction_abs_error": 4.0510075607162435 }, "011043": { "activation_energy_pred": 106.47487402448314, "activation_energy_ref": 95.58011647488456, "activation_energy_abs_error": 10.89475754959858, "enthalpy_of_reaction_pred": 31.438012719590915, "enthalpy_of_reaction_ref": 34.55650420699385, "enthalpy_of_reaction_abs_error": 3.1184914874029346 }, "010191": { "activation_energy_pred": 130.41370462684426, "activation_energy_ref": 105.36632829718292, "activation_energy_abs_error": 25.047376329661347, "enthalpy_of_reaction_pred": 78.43739133400959, "enthalpy_of_reaction_ref": 62.87168225739151, "enthalpy_of_reaction_abs_error": 15.565709076618077 }, "008952": { "activation_energy_pred": 103.32206472594407, "activation_energy_ref": 95.34937516288483, "activation_energy_abs_error": 7.972689563059248, "enthalpy_of_reaction_pred": 54.85888179435278, "enthalpy_of_reaction_ref": 21.893128042429453, "enthalpy_of_reaction_abs_error": 32.96575375192333 }, "007126": { "activation_energy_pred": 134.1970757850795, "activation_energy_ref": 132.56088352907682, "activation_energy_abs_error": 1.636192256002687, "enthalpy_of_reaction_pred": 99.96657482965384, "enthalpy_of_reaction_ref": 96.83108599577099, "enthalpy_of_reaction_abs_error": 3.135488833882846 }, "002666": { "activation_energy_pred": 71.6813714086311, "activation_energy_ref": 58.29297778301407, "activation_energy_abs_error": 13.388393625617027, "enthalpy_of_reaction_pred": 44.342010777123505, "enthalpy_of_reaction_ref": 35.726557827496435, "enthalpy_of_reaction_abs_error": 8.61545294962707 }, "011271": { "activation_energy_pred": 119.55903261335334, "activation_energy_ref": 102.03380437986925, "activation_energy_abs_error": 17.525228233484086, "enthalpy_of_reaction_pred": 118.34294902678812, "enthalpy_of_reaction_ref": 70.03977134916931, "enthalpy_of_reaction_abs_error": 48.303177677618805 }, "007314": { "activation_energy_pred": 107.44323688044096, "activation_energy_ref": 85.3431778542581, "activation_energy_abs_error": 22.100059026182862, "enthalpy_of_reaction_pred": 23.78119013743708, "enthalpy_of_reaction_ref": 24.692425176122924, "enthalpy_of_reaction_abs_error": 0.9112350386858452 }, "004591": { "activation_energy_pred": 102.46630220205407, "activation_energy_ref": 96.71072139995522, "activation_energy_abs_error": 5.755580802098848, "enthalpy_of_reaction_pred": 105.17997020544135, "enthalpy_of_reaction_ref": 87.40489780638018, "enthalpy_of_reaction_abs_error": 17.775072399061173 }, "005443": { "activation_energy_pred": 91.00358839530963, "activation_energy_ref": 83.97468723380007, "activation_energy_abs_error": 7.028901161509566, "enthalpy_of_reaction_pred": 9.165667032153578, "enthalpy_of_reaction_ref": 11.865310899738688, "enthalpy_of_reaction_abs_error": 2.6996438675851095 }, "000131": { "activation_energy_pred": 128.72469964550692, "activation_energy_ref": 57.5542796185764, "activation_energy_abs_error": 71.17042002693051, "enthalpy_of_reaction_pred": 112.53277189092478, "enthalpy_of_reaction_ref": 41.527540584706, "enthalpy_of_reaction_abs_error": 71.00523130621877 }, "008738": { "activation_energy_pred": 110.93384717527078, "activation_energy_ref": 89.1711409400159, "activation_energy_abs_error": 21.762706235254882, "enthalpy_of_reaction_pred": 39.13987543457188, "enthalpy_of_reaction_ref": 38.16755810880568, "enthalpy_of_reaction_abs_error": 0.9723173257661983 }, "002202": { "activation_energy_pred": 90.68830746543244, "activation_energy_ref": 69.8716367179004, "activation_energy_abs_error": 20.816670747532044, "enthalpy_of_reaction_pred": 67.99934054925689, "enthalpy_of_reaction_ref": 51.15143522754079, "enthalpy_of_reaction_abs_error": 16.847905321716098 }, "007770": { "activation_energy_pred": 81.61272069896222, "activation_energy_ref": 53.80362519522896, "activation_energy_abs_error": 27.80909550373326, "enthalpy_of_reaction_pred": 38.91467477034894, "enthalpy_of_reaction_ref": 40.454854970186716, "enthalpy_of_reaction_abs_error": 1.5401801998377778 }, "011615": { "activation_energy_pred": 78.53873163289973, "activation_energy_ref": 60.44782854634104, "activation_energy_abs_error": 18.090903086558683, "enthalpy_of_reaction_pred": 47.370959710358875, "enthalpy_of_reaction_ref": 46.569695552723715, "enthalpy_of_reaction_abs_error": 0.8012641576351598 }, "005027": { "activation_energy_pred": 113.52365481332527, "activation_energy_ref": 93.10674655777984, "activation_energy_abs_error": 20.416908255545422, "enthalpy_of_reaction_pred": 102.28614167071646, "enthalpy_of_reaction_ref": 65.11268172247219, "enthalpy_of_reaction_abs_error": 37.17345994824427 }, "001487": { "activation_energy_pred": 98.06362921735854, "activation_energy_ref": 70.09559195445036, "activation_energy_abs_error": 27.968037262908183, "enthalpy_of_reaction_pred": 66.52427619887749, "enthalpy_of_reaction_ref": 64.76698274980299, "enthalpy_of_reaction_abs_error": 1.7572934490744956 }, "000555": { "activation_energy_pred": 120.16707440666505, "activation_energy_ref": 82.93362508359132, "activation_energy_abs_error": 37.23344932307373, "enthalpy_of_reaction_pred": 58.88997368316632, "enthalpy_of_reaction_ref": 39.43929994961945, "enthalpy_of_reaction_abs_error": 19.450673733546864 }, "005215": { "activation_energy_pred": 105.50651116852532, "activation_energy_ref": 77.3368674107478, "activation_energy_abs_error": 28.16964375777752, "enthalpy_of_reaction_pred": 14.851983802713221, "enthalpy_of_reaction_ref": 13.17678161888034, "enthalpy_of_reaction_abs_error": 1.67520218383288 }, "000767": { "activation_energy_pred": 97.52314762328751, "activation_energy_ref": 70.52279900820577, "activation_energy_abs_error": 27.000348615081748, "enthalpy_of_reaction_pred": 82.71620395343052, "enthalpy_of_reaction_ref": 64.07611693246872, "enthalpy_of_reaction_abs_error": 18.6400870209618 }, "002030": { "activation_energy_pred": 142.94612158846576, "activation_energy_ref": 123.80205007217592, "activation_energy_abs_error": 19.14407151628984, "enthalpy_of_reaction_pred": 60.319997900689486, "enthalpy_of_reaction_ref": 62.782903789076954, "enthalpy_of_reaction_abs_error": 2.4629058883874677 }, "007542": { "activation_energy_pred": 87.19769717063173, "activation_energy_ref": 91.80392618180485, "activation_energy_abs_error": 4.606229011173127, "enthalpy_of_reaction_pred": -8.805345969449263, "enthalpy_of_reaction_ref": -7.281587730249157, "enthalpy_of_reaction_abs_error": 1.523758239200106 }, "006490": { "activation_energy_pred": 36.88786879274994, "activation_energy_ref": 13.814257175079547, "activation_energy_abs_error": 23.073611617670394, "enthalpy_of_reaction_pred": 63.05618597051944, "enthalpy_of_reaction_ref": -10.465369631012436, "enthalpy_of_reaction_abs_error": 73.52155560153187 }, "011427": { "activation_energy_pred": 135.45819950450095, "activation_energy_ref": 144.07043070651707, "activation_energy_abs_error": 8.612231202016119, "enthalpy_of_reaction_pred": 60.488898398849415, "enthalpy_of_reaction_ref": 56.19767572134151, "enthalpy_of_reaction_abs_error": 4.291222677507903 }, "010555": { "activation_energy_pred": 95.91296287439764, "activation_energy_ref": 93.83051351131871, "activation_energy_abs_error": 2.082449363078922, "enthalpy_of_reaction_pred": 65.12803208094556, "enthalpy_of_reaction_ref": 53.17495271805092, "enthalpy_of_reaction_abs_error": 11.953079362894641 }, "011487": { "activation_energy_pred": 162.25707854193752, "activation_energy_ref": 138.94321294187102, "activation_energy_abs_error": 23.313865600066492, "enthalpy_of_reaction_pred": 17.65573207172565, "enthalpy_of_reaction_ref": 12.057839772693114, "enthalpy_of_reaction_abs_error": 5.597892299032537 }, "006430": { "activation_energy_pred": 91.00358839530963, "activation_energy_ref": 95.5871258181869, "activation_energy_abs_error": 4.583537422877271, "enthalpy_of_reaction_pred": -5.13457514331094, "enthalpy_of_reaction_ref": -3.836644051480107, "enthalpy_of_reaction_abs_error": 1.2979310918308329 }, "003142": { "activation_energy_pred": 102.45504216884729, "activation_energy_ref": 88.85560339738731, "activation_energy_abs_error": 13.599438771459972, "enthalpy_of_reaction_pred": 61.851362417131895, "enthalpy_of_reaction_ref": 43.69218030717457, "enthalpy_of_reaction_abs_error": 18.159182109957328 }, "009478": { "activation_energy_pred": 56.390246310736984, "activation_energy_ref": 51.18717107499833, "activation_energy_abs_error": 5.203075235738652, "enthalpy_of_reaction_pred": 9.706148626166396, "enthalpy_of_reaction_ref": 8.572137974580983, "enthalpy_of_reaction_abs_error": 1.1340106515854131 }, "002090": { "activation_energy_pred": 57.730190262635006, "activation_energy_ref": 48.5180545419862, "activation_energy_abs_error": 9.212135720648803, "enthalpy_of_reaction_pred": 16.2144478209957, "enthalpy_of_reaction_ref": 15.859821582649602, "enthalpy_of_reaction_abs_error": 0.35462623834609985 }, "001615": { "activation_energy_pred": 64.45243008842226, "activation_energy_ref": 55.749250627734, "activation_energy_abs_error": 8.703179460688261, "enthalpy_of_reaction_pred": 12.746357592608547, "enthalpy_of_reaction_ref": 14.949083795421757, "enthalpy_of_reaction_abs_error": 2.20272620281321 }, "004367": { "activation_energy_pred": 91.99447131768102, "activation_energy_ref": 72.58625916953315, "activation_energy_abs_error": 19.408212148147868, "enthalpy_of_reaction_pred": 15.921686957561178, "enthalpy_of_reaction_ref": 18.860735683207167, "enthalpy_of_reaction_abs_error": 2.939048725645989 }, "001427": { "activation_energy_pred": 86.8148560415284, "activation_energy_ref": 67.97339421020297, "activation_energy_abs_error": 18.841461831325432, "enthalpy_of_reaction_pred": 54.205799868213944, "enthalpy_of_reaction_ref": 55.880660644965246, "enthalpy_of_reaction_abs_error": 1.6748607767513022 }, "004969": { "activation_energy_pred": 80.93711870643892, "activation_energy_ref": 72.49622988660121, "activation_energy_abs_error": 8.44088881983771, "enthalpy_of_reaction_pred": 12.521156928443816, "enthalpy_of_reaction_ref": 15.932747028709855, "enthalpy_of_reaction_abs_error": 3.4115901002660394 }, "005087": { "activation_energy_pred": 76.38806528996793, "activation_energy_ref": 60.805835740378825, "activation_energy_abs_error": 15.582229549589101, "enthalpy_of_reaction_pred": -10.651991415739758, "enthalpy_of_reaction_ref": -7.072069164394634, "enthalpy_of_reaction_abs_error": 3.579922251345124 }, "004155": { "activation_energy_pred": 112.93813308645622, "activation_energy_ref": 105.14736477279803, "activation_energy_abs_error": 7.790768313658191, "enthalpy_of_reaction_pred": 4.222512453387026, "enthalpy_of_reaction_ref": 3.9743959302140865, "enthalpy_of_reaction_abs_error": 0.2481165231729392 }, "010767": { "activation_energy_pred": 102.48882226849673, "activation_energy_ref": 90.05726968901581, "activation_energy_abs_error": 12.431552579480922, "enthalpy_of_reaction_pred": 40.62619981812895, "enthalpy_of_reaction_ref": 2.3711185070569627, "enthalpy_of_reaction_abs_error": 38.25508131107199 }, "006602": { "activation_energy_pred": 70.91568915039534, "activation_energy_ref": 49.25045828468865, "activation_energy_abs_error": 21.66523086570669, "enthalpy_of_reaction_pred": 12.701317459781421, "enthalpy_of_reaction_ref": 14.315176069794688, "enthalpy_of_reaction_abs_error": 1.613858610013267 }, "008798": { "activation_energy_pred": 112.78049262153218, "activation_energy_ref": 92.02235280914465, "activation_energy_abs_error": 20.758139812387526, "enthalpy_of_reaction_pred": 31.933454180776607, "enthalpy_of_reaction_ref": 33.688739020057255, "enthalpy_of_reaction_abs_error": 1.7552848392806482 }, "003370": { "activation_energy_pred": 80.98215883926605, "activation_energy_ref": 75.333910643938, "activation_energy_abs_error": 5.648248195328051, "enthalpy_of_reaction_pred": 29.32112647627946, "enthalpy_of_reaction_ref": 31.21362425017287, "enthalpy_of_reaction_abs_error": 1.8924977738934103 }, "000191": { "activation_energy_pred": 110.6185662453936, "activation_energy_ref": 86.89305949420668, "activation_energy_abs_error": 23.725506751186913, "enthalpy_of_reaction_pred": 24.91845349155483, "enthalpy_of_reaction_ref": 22.837695366033586, "enthalpy_of_reaction_abs_error": 2.0807581255212426 }, "001043": { "activation_energy_pred": 95.72154230985325, "activation_energy_ref": 89.14497034464148, "activation_energy_abs_error": 6.57657196521177, "enthalpy_of_reaction_pred": 56.176305679779034, "enthalpy_of_reaction_ref": 41.16310405428521, "enthalpy_of_reaction_abs_error": 15.01320162549382 }, "004531": { "activation_energy_pred": 77.23256778065115, "activation_energy_ref": 64.46025041979738, "activation_energy_abs_error": 12.772317360853776, "enthalpy_of_reaction_pred": 6.418218929116847, "enthalpy_of_reaction_ref": 5.841876042104559, "enthalpy_of_reaction_abs_error": 0.576342887012288 }, "006266": { "activation_energy_pred": 90.81216783073614, "activation_energy_ref": 76.4364288735378, "activation_energy_abs_error": 14.375738957198337, "enthalpy_of_reaction_pred": 24.738292960217223, "enthalpy_of_reaction_ref": 22.875073531264206, "enthalpy_of_reaction_abs_error": 1.8632194289530162 }, "010303": { "activation_energy_pred": 134.96275804331526, "activation_energy_ref": 104.04942347167525, "activation_energy_abs_error": 30.913334571640007, "enthalpy_of_reaction_pred": 14.874503869126784, "enthalpy_of_reaction_ref": 14.529995082499227, "enthalpy_of_reaction_abs_error": 0.34450878662755713 }, "003714": { "activation_energy_pred": 125.97725154249929, "activation_energy_ref": 117.17849240943906, "activation_energy_abs_error": 8.79875913306023, "enthalpy_of_reaction_pred": 59.970936871221056, "enthalpy_of_reaction_ref": 56.41867777297739, "enthalpy_of_reaction_abs_error": 3.552259098243667 }, "009820": { "activation_energy_pred": 109.04216159612406, "activation_energy_ref": 120.92453928189934, "activation_energy_abs_error": 11.882377685775282, "enthalpy_of_reaction_pred": 82.08564209373435, "enthalpy_of_reaction_ref": 74.82890515663894, "enthalpy_of_reaction_abs_error": 7.256736937095411 }, "006054": { "activation_energy_pred": 75.52104273287114, "activation_energy_ref": 56.433715534891235, "activation_energy_abs_error": 19.087327197979903, "enthalpy_of_reaction_pred": 34.500741752417525, "enthalpy_of_reaction_ref": 16.934397318342235, "enthalpy_of_reaction_abs_error": 17.56634443407529 }, "007186": { "activation_energy_pred": 102.8153632315516, "activation_energy_ref": 102.45649311458692, "activation_energy_abs_error": 0.3588701169646811, "enthalpy_of_reaction_pred": 61.55860155369737, "enthalpy_of_reaction_ref": 72.51050296559697, "enthalpy_of_reaction_abs_error": 10.951901411899598 }, "010131": { "activation_energy_pred": 121.49575832529808, "activation_energy_ref": 125.26354129554238, "activation_energy_abs_error": 3.7677829702442978, "enthalpy_of_reaction_pred": 53.462637676420854, "enthalpy_of_reaction_ref": 59.61275459374883, "enthalpy_of_reaction_abs_error": 6.150116917327978 }, "006868": { "activation_energy_pred": 82.33336282434175, "activation_energy_ref": 79.1724609436933, "activation_energy_abs_error": 3.160901880648453, "enthalpy_of_reaction_pred": 63.19130636900081, "enthalpy_of_reaction_ref": 58.87878276777337, "enthalpy_of_reaction_abs_error": 4.31252360122744 }, "003526": { "activation_energy_pred": 91.71297048745328, "activation_energy_ref": 56.84337183961179, "activation_energy_abs_error": 34.869598647841485, "enthalpy_of_reaction_pred": 72.89745499516721, "enthalpy_of_reaction_ref": 31.362755071546417, "enthalpy_of_reaction_abs_error": 41.53469992362079 }, "001271": { "activation_energy_pred": 63.19130636900081, "activation_energy_ref": 49.89098234454286, "activation_energy_abs_error": 13.30032402445795, "enthalpy_of_reaction_pred": 15.67396622695378, "enthalpy_of_reaction_ref": 15.997284493292682, "enthalpy_of_reaction_abs_error": 0.3233182663389016 }, "004703": { "activation_energy_pred": 131.11182668581023, "activation_energy_ref": 112.29762293258682, "activation_energy_abs_error": 18.81420375322341, "enthalpy_of_reaction_pred": 62.189163413393544, "enthalpy_of_reaction_ref": 54.580117563629756, "enthalpy_of_reaction_abs_error": 7.609045849763788 }, "000165": { "activation_energy_pred": 107.37567668120028, "activation_energy_ref": 83.19516380646382, "activation_energy_abs_error": 24.18051287473645, "enthalpy_of_reaction_pred": 34.36562135393615, "enthalpy_of_reaction_ref": 36.53510268844548, "enthalpy_of_reaction_abs_error": 2.169481334509328 }, "000959": { "activation_energy_pred": 157.13376343186246, "activation_energy_ref": 149.05381150785252, "activation_energy_abs_error": 8.079951924009947, "enthalpy_of_reaction_pred": 165.42114787368337, "enthalpy_of_reaction_ref": 137.1752018003608, "enthalpy_of_reaction_abs_error": 28.245946073322557 }, "005417": { "activation_energy_pred": 81.55642053292831, "activation_energy_ref": 67.95047731406521, "activation_energy_abs_error": 13.605943218863104, "enthalpy_of_reaction_pred": -1.3061638522485737, "enthalpy_of_reaction_ref": -2.000490842910949, "enthalpy_of_reaction_abs_error": 0.6943269906623755 }, "006292": { "activation_energy_pred": 111.67700936703477, "activation_energy_ref": 90.97468505517463, "activation_energy_abs_error": 20.70232431186014, "enthalpy_of_reaction_pred": 86.94997644005343, "enthalpy_of_reaction_ref": 84.99587741473806, "enthalpy_of_reaction_abs_error": 1.9540990253153723 }, "011225": { "activation_energy_pred": 97.5344076565234, "activation_energy_ref": 107.87540808285121, "activation_energy_abs_error": 10.34100042632781, "enthalpy_of_reaction_pred": 16.28200802023639, "enthalpy_of_reaction_ref": 20.311224093136843, "enthalpy_of_reaction_abs_error": 4.029216072900454 }, "007340": { "activation_energy_pred": 68.61864237577538, "activation_energy_ref": 69.34184040297987, "activation_energy_abs_error": 0.7231980272044893, "enthalpy_of_reaction_pred": 32.49645584123209, "enthalpy_of_reaction_ref": 34.57191427031648, "enthalpy_of_reaction_abs_error": 2.0754584290843923 }, "002632": { "activation_energy_pred": 75.96018402805203, "activation_energy_ref": 76.53284162186901, "activation_energy_abs_error": 0.5726575938169844, "enthalpy_of_reaction_pred": 35.424064475577325, "enthalpy_of_reaction_ref": 27.974037180887535, "enthalpy_of_reaction_abs_error": 7.450027294689789 }, "008308": { "activation_energy_pred": 217.22856066838722, "activation_energy_ref": 156.18161066510947, "activation_energy_abs_error": 61.04695000327774, "enthalpy_of_reaction_pred": 141.4485371716728, "enthalpy_of_reaction_ref": 136.0719666412624, "enthalpy_of_reaction_abs_error": 5.37657053041039 }, "011017": { "activation_energy_pred": 148.47479789413046, "activation_energy_ref": 131.93701720965328, "activation_energy_abs_error": 16.537780684477184, "enthalpy_of_reaction_pred": 27.654641561355675, "enthalpy_of_reaction_ref": 28.07281965596485, "enthalpy_of_reaction_abs_error": 0.4181780946091749 }, "007172": { "activation_energy_pred": 125.21156928426353, "activation_energy_ref": 103.32184759841766, "activation_energy_abs_error": 21.88972168584587, "enthalpy_of_reaction_pred": 16.75492941500852, "enthalpy_of_reaction_ref": 15.3672203256574, "enthalpy_of_reaction_abs_error": 1.3877090893511195 }, "008906": { "activation_energy_pred": 124.17564622906502, "activation_energy_ref": 108.94409577193437, "activation_energy_abs_error": 15.231550457130652, "enthalpy_of_reaction_pred": 56.95324797122157, "enthalpy_of_reaction_ref": 53.3718574027007, "enthalpy_of_reaction_abs_error": 3.581390568520874 }, "002400": { "activation_energy_pred": 84.58536946613458, "activation_energy_ref": 76.88825211909716, "activation_energy_abs_error": 7.69711734703742, "enthalpy_of_reaction_pred": 52.98971628161962, "enthalpy_of_reaction_ref": 41.23214477766305, "enthalpy_of_reaction_abs_error": 11.75757150395657 }, "000357": { "activation_energy_pred": 140.1648933858378, "activation_energy_ref": 121.93816464816337, "activation_energy_abs_error": 18.22672873767442, "enthalpy_of_reaction_pred": 63.30390670109773, "enthalpy_of_reaction_ref": 56.983715395123, "enthalpy_of_reaction_abs_error": 6.320191305974731 }, "001285": { "activation_energy_pred": 101.00249788488145, "activation_energy_ref": 75.75372601291747, "activation_energy_abs_error": 25.24877187196398, "enthalpy_of_reaction_pred": 19.097016322484706, "enthalpy_of_reaction_ref": 18.329520757688442, "enthalpy_of_reaction_abs_error": 0.7674955647962634 }, "005625": { "activation_energy_pred": 68.69746260822285, "activation_energy_ref": 62.034686996456, "activation_energy_abs_error": 6.662775611766847, "enthalpy_of_reaction_pred": 60.59023869773955, "enthalpy_of_reaction_ref": 43.52878054839675, "enthalpy_of_reaction_abs_error": 17.061458149342798 }, "007516": { "activation_energy_pred": 116.81158451034571, "activation_energy_ref": 85.46069311798783, "activation_energy_abs_error": 31.35089139235788, "enthalpy_of_reaction_pred": 11.327593408263056, "enthalpy_of_reaction_ref": 8.783652836282272, "enthalpy_of_reaction_abs_error": 2.5439405719807837 }, "002858": { "activation_energy_pred": 108.95208133046981, "activation_energy_ref": 75.08876447597868, "activation_energy_abs_error": 33.86331685449113, "enthalpy_of_reaction_pred": 54.667461229808396, "enthalpy_of_reaction_ref": 55.39976645531715, "enthalpy_of_reaction_abs_error": 0.7323052255087532 }, "011473": { "activation_energy_pred": 106.4973940908967, "activation_energy_ref": 66.94662559576682, "activation_energy_abs_error": 39.55076849512989, "enthalpy_of_reaction_pred": 24.86215332552092, "enthalpy_of_reaction_ref": 19.620602000533836, "enthalpy_of_reaction_abs_error": 5.2415513249870855 }, "002064": { "activation_energy_pred": 94.64057912179851, "activation_energy_ref": 75.113692853658, "activation_energy_abs_error": 19.526886268140515, "enthalpy_of_reaction_pred": 67.47011898845085, "enthalpy_of_reaction_ref": 29.988343397388235, "enthalpy_of_reaction_abs_error": 37.481775591062615 }, "000733": { "activation_energy_pred": 133.92683498805854, "activation_energy_ref": 110.2694050197606, "activation_energy_abs_error": 23.657429968297947, "enthalpy_of_reaction_pred": 80.32907691312721, "enthalpy_of_reaction_ref": 82.5300283866236, "enthalpy_of_reaction_abs_error": 2.2009514734963886 }, "005241": { "activation_energy_pred": 157.76432529155863, "activation_energy_ref": 151.4950404536503, "activation_energy_abs_error": 6.269284837908344, "enthalpy_of_reaction_pred": 107.76977784352493, "enthalpy_of_reaction_ref": 96.74349596761749, "enthalpy_of_reaction_abs_error": 11.026281875907443 }, "004393": { "activation_energy_pred": 121.6759188566648, "activation_energy_ref": 112.8123592089105, "activation_energy_abs_error": 8.8635596477543, "enthalpy_of_reaction_pred": 78.57251173254917, "enthalpy_of_reaction_ref": 80.08869546256028, "enthalpy_of_reaction_abs_error": 1.5161837300111074 }, "000501": { "activation_energy_pred": 102.12850120579242, "activation_energy_ref": 78.35204931421322, "activation_energy_abs_error": 23.7764518915792, "enthalpy_of_reaction_pred": 102.11724117258564, "enthalpy_of_reaction_ref": 71.69096200549393, "enthalpy_of_reaction_abs_error": 30.426279167091707 }, "005073": { "activation_energy_pred": 139.01636999854236, "activation_energy_ref": 110.2210180797556, "activation_energy_abs_error": 28.795351918786764, "enthalpy_of_reaction_pred": 42.88946649315767, "enthalpy_of_reaction_ref": 43.76246431497566, "enthalpy_of_reaction_abs_error": 0.8729978218179895 }, "010793": { "activation_energy_pred": 91.8818709855841, "activation_energy_ref": 80.81346197598032, "activation_energy_abs_error": 11.068409009603783, "enthalpy_of_reaction_pred": 21.574223628471373, "enthalpy_of_reaction_ref": 24.35328606175608, "enthalpy_of_reaction_abs_error": 2.7790624332847074 }, "007724": { "activation_energy_pred": 119.7617132111045, "activation_energy_ref": 101.33331438733148, "activation_energy_abs_error": 18.428398823773023, "enthalpy_of_reaction_pred": 17.408011341118254, "enthalpy_of_reaction_ref": 18.282949265267234, "enthalpy_of_reaction_abs_error": 0.8749379241489805 }, "011641": { "activation_energy_pred": 121.87859945441596, "activation_energy_ref": 116.21211681060959, "activation_energy_abs_error": 5.666482643806376, "enthalpy_of_reaction_pred": 41.932363670377526, "enthalpy_of_reaction_ref": 41.82545841499814, "enthalpy_of_reaction_abs_error": 0.10690525537938811 }, "003384": { "activation_energy_pred": 88.12101989379153, "activation_energy_ref": 101.79312984427088, "activation_energy_abs_error": 13.672109950479353, "enthalpy_of_reaction_pred": 11.958155267988332, "enthalpy_of_reaction_ref": 16.70946059425478, "enthalpy_of_reaction_abs_error": 4.751305326266447 }, "002256": { "activation_energy_pred": 82.2995827247214, "activation_energy_ref": 66.21274946490303, "activation_energy_abs_error": 16.086833259818377, "enthalpy_of_reaction_pred": 45.490534164448036, "enthalpy_of_reaction_ref": 40.36526111603598, "enthalpy_of_reaction_abs_error": 5.125273048412055 }, "009023": { "activation_energy_pred": 119.55903261335334, "activation_energy_ref": 85.23176229622914, "activation_energy_abs_error": 34.3272703171242, "enthalpy_of_reaction_pred": 55.759684451069916, "enthalpy_of_reaction_ref": 28.84457413983182, "enthalpy_of_reaction_abs_error": 26.915110311238095 }, "006857": { "activation_energy_pred": 112.33009129317361, "activation_energy_ref": 88.96494095787057, "activation_energy_abs_error": 23.365150335303042, "enthalpy_of_reaction_pred": 10.066469688870711, "enthalpy_of_reaction_ref": 10.502998737298185, "enthalpy_of_reaction_abs_error": 0.43652904842747375 }, "007985": { "activation_energy_pred": 128.40941871565883, "activation_energy_ref": 125.79940719562, "activation_energy_abs_error": 2.6100115200388245, "enthalpy_of_reaction_pred": 136.1563215634378, "enthalpy_of_reaction_ref": 102.23378003298421, "enthalpy_of_reaction_abs_error": 33.9225415304536 }, "003519": { "activation_energy_pred": 98.90813170801266, "activation_energy_ref": 100.05936446628766, "activation_energy_abs_error": 1.1512327582750004, "enthalpy_of_reaction_pred": 10.201590087352088, "enthalpy_of_reaction_ref": 12.099404492677422, "enthalpy_of_reaction_abs_error": 1.8978144053253345 }, "010932": { "activation_energy_pred": 156.15414054266876, "activation_energy_ref": 137.33152149547823, "activation_energy_abs_error": 18.82261904719053, "enthalpy_of_reaction_pred": 25.650355650141137, "enthalpy_of_reaction_ref": 27.4390702508681, "enthalpy_of_reaction_abs_error": 1.788714600726962 }, "006259": { "activation_energy_pred": 84.51780926689389, "activation_energy_ref": 87.74143106228439, "activation_energy_abs_error": 3.2236217953904998, "enthalpy_of_reaction_pred": -1.2611237193923444, "enthalpy_of_reaction_ref": 0.38819592076470144, "enthalpy_of_reaction_abs_error": 1.6493196401570458 }, "009211": { "activation_energy_pred": 94.56175888932194, "activation_energy_ref": 91.97752234173822, "activation_energy_abs_error": 2.584236547583714, "enthalpy_of_reaction_pred": 38.05891224645893, "enthalpy_of_reaction_ref": 38.6827944474353, "enthalpy_of_reaction_abs_error": 0.623882200976368 }, "000992": { "activation_energy_pred": 100.82233735354384, "activation_energy_ref": 80.57182038552128, "activation_energy_abs_error": 20.250516968022566, "enthalpy_of_reaction_pred": 89.427183746011, "enthalpy_of_reaction_ref": 73.58192960789893, "enthalpy_of_reaction_abs_error": 15.845254138112068 }, "001840": { "activation_energy_pred": 104.25664748231065, "activation_energy_ref": 79.86081879399717, "activation_energy_abs_error": 24.395828688313486, "enthalpy_of_reaction_pred": 83.69582684265333, "enthalpy_of_reaction_ref": 68.75084221281577, "enthalpy_of_reaction_abs_error": 14.944984629837563 }, "010758": { "activation_energy_pred": 90.01270547290915, "activation_energy_ref": 83.77915365734953, "activation_energy_abs_error": 6.233551815559622, "enthalpy_of_reaction_pred": 16.101847488898784, "enthalpy_of_reaction_ref": 19.782681353855878, "enthalpy_of_reaction_abs_error": 3.680833864957094 }, "009675": { "activation_energy_pred": 138.16060747465235, "activation_energy_ref": 102.65788191903266, "activation_energy_abs_error": 35.50272555561969, "enthalpy_of_reaction_pred": 105.8893522976141, "enthalpy_of_reaction_ref": 80.16519940682338, "enthalpy_of_reaction_abs_error": 25.72415289079072 }, "001418": { "activation_energy_pred": 105.32635063715861, "activation_energy_ref": 98.6286402194819, "activation_energy_abs_error": 6.697710417676717, "enthalpy_of_reaction_pred": 7.679342648567399, "enthalpy_of_reaction_ref": 8.235245469521033, "enthalpy_of_reaction_abs_error": 0.5559028209536336 }, "005884": { "activation_energy_pred": 102.72528296589735, "activation_energy_ref": 86.88352919439785, "activation_energy_abs_error": 15.841753771499498, "enthalpy_of_reaction_pred": 65.37575281158206, "enthalpy_of_reaction_ref": 69.03248859749874, "enthalpy_of_reaction_abs_error": 3.6567357859166805 }, "004956": { "activation_energy_pred": 125.71827077868511, "activation_energy_ref": 91.5689443492738, "activation_energy_abs_error": 34.1493264294113, "enthalpy_of_reaction_pred": 91.0261084616941, "enthalpy_of_reaction_ref": 56.40574781523901, "enthalpy_of_reaction_abs_error": 34.62036064645508 }, "004358": { "activation_energy_pred": 90.46310680126771, "activation_energy_ref": 98.5870232906891, "activation_energy_abs_error": 8.12391648942139, "enthalpy_of_reaction_pred": -6.9361804567452054, "enthalpy_of_reaction_ref": -5.58511034437106, "enthalpy_of_reaction_abs_error": 1.3510701123741455 }, "003941": { "activation_energy_pred": 139.01636999854236, "activation_energy_ref": 121.62205902123242, "activation_energy_abs_error": 17.394310977309942, "enthalpy_of_reaction_pred": -3.3104497634631116, "enthalpy_of_reaction_ref": -6.173400266532553, "enthalpy_of_reaction_abs_error": 2.8629505030694418 }, "002893": { "activation_energy_pred": 86.54461524452199, "activation_energy_ref": 85.0890223448514, "activation_energy_abs_error": 1.4555928996705916, "enthalpy_of_reaction_pred": 67.75161981867859, "enthalpy_of_reaction_ref": 64.11876360428869, "enthalpy_of_reaction_abs_error": 3.6328562143899035 }, "008595": { "activation_energy_pred": 94.9558600516466, "activation_energy_ref": 68.80981071919086, "activation_energy_abs_error": 26.146049332455732, "enthalpy_of_reaction_pred": 66.50175613246392, "enthalpy_of_reaction_ref": 48.05618267387035, "enthalpy_of_reaction_abs_error": 18.44557345859357 }, "009447": { "activation_energy_pred": 54.45352059882134, "activation_energy_ref": 52.68902910288307, "activation_energy_abs_error": 1.7644914959382731, "enthalpy_of_reaction_pred": 18.286293931450928, "enthalpy_of_reaction_ref": 18.344118196255295, "enthalpy_of_reaction_abs_error": 0.057824264804366976 }, "008753": { "activation_energy_pred": 43.53128838606062, "activation_energy_ref": 70.0999380221474, "activation_energy_abs_error": 26.568649636086775, "enthalpy_of_reaction_pred": 21.912024624762125, "enthalpy_of_reaction_ref": 23.305016839993186, "enthalpy_of_reaction_abs_error": 1.392992215231061 }, "009681": { "activation_energy_pred": 150.88444500084734, "activation_energy_ref": 91.90909136930713, "activation_energy_abs_error": 58.9753536315402, "enthalpy_of_reaction_pred": 151.53752692695707, "enthalpy_of_reaction_ref": 90.65904786405736, "enthalpy_of_reaction_abs_error": 60.878479062899714 }, "002269": { "activation_energy_pred": 88.5038610229094, "activation_energy_ref": 72.55539913327084, "activation_energy_abs_error": 15.948461889638565, "enthalpy_of_reaction_pred": 79.34945402396261, "enthalpy_of_reaction_ref": 67.47732370448648, "enthalpy_of_reaction_abs_error": 11.872130319476128 }, "005870": { "activation_energy_pred": 106.51991415731027, "activation_energy_ref": 85.31830883893417, "activation_energy_abs_error": 21.201605318376096, "enthalpy_of_reaction_pred": 89.02182255050866, "enthalpy_of_reaction_ref": 52.45656383418827, "enthalpy_of_reaction_abs_error": 36.565258716320386 }, "007529": { "activation_energy_pred": 118.14026842900785, "activation_energy_ref": 98.96143653112813, "activation_energy_abs_error": 19.178831897879718, "enthalpy_of_reaction_pred": 64.5537703872833, "enthalpy_of_reaction_ref": 36.44056889167405, "enthalpy_of_reaction_abs_error": 28.113201495609246 }, "002867": { "activation_energy_pred": 107.04913571814541, "activation_energy_ref": 85.42916290156427, "activation_energy_abs_error": 21.61997281658114, "enthalpy_of_reaction_pred": 85.61003248815541, "enthalpy_of_reaction_ref": 59.15152742888313, "enthalpy_of_reaction_abs_error": 26.458505059272284 }, "008561": { "activation_energy_pred": 106.51991415731027, "activation_energy_ref": 128.62652295280714, "activation_energy_abs_error": 22.106608795496868, "enthalpy_of_reaction_pred": 59.85833653915324, "enthalpy_of_reaction_ref": 46.83984219914419, "enthalpy_of_reaction_abs_error": 13.018494340009056 }, "003189": { "activation_energy_pred": 100.59713668937911, "activation_energy_ref": 104.41521090437891, "activation_energy_abs_error": 3.818074214999797, "enthalpy_of_reaction_pred": 83.27920561391511, "enthalpy_of_reaction_ref": 92.34916462586261, "enthalpy_of_reaction_abs_error": 9.069959011947503 }, "000368": { "activation_energy_pred": 118.39924919282203, "activation_energy_ref": 105.84755607086117, "activation_energy_abs_error": 12.551693121960852, "enthalpy_of_reaction_pred": 69.64330539776711, "enthalpy_of_reaction_ref": 68.52070519240806, "enthalpy_of_reaction_abs_error": 1.1226002053590491 }, "011028": { "activation_energy_pred": 93.98749719568877, "activation_energy_ref": 87.30020764362416, "activation_energy_abs_error": 6.6872895520646125, "enthalpy_of_reaction_pred": 59.16021448018728, "enthalpy_of_reaction_ref": 56.63436086612637, "enthalpy_of_reaction_abs_error": 2.5258536140609067 }, "008939": { "activation_energy_pred": 124.87376828803099, "activation_energy_ref": 120.24166762124514, "activation_energy_abs_error": 4.6321006667858455, "enthalpy_of_reaction_pred": 46.99937861444778, "enthalpy_of_reaction_ref": 47.185819723352324, "enthalpy_of_reaction_abs_error": 0.18644110890454613 }, "011814": { "activation_energy_pred": 111.87968996478594, "activation_energy_ref": 99.9725567541027, "activation_energy_abs_error": 11.907133210683241, "enthalpy_of_reaction_pred": 58.05673122568987, "enthalpy_of_reaction_ref": 73.62020548814326, "enthalpy_of_reaction_abs_error": 15.563474262453383 }, "007971": { "activation_energy_pred": 135.39063930523116, "activation_energy_ref": 111.51028299645986, "activation_energy_abs_error": 23.880356308771297, "enthalpy_of_reaction_pred": 83.0990450825484, "enthalpy_of_reaction_ref": 65.56086127163144, "enthalpy_of_reaction_abs_error": 17.538183810916962 }, "008105": { "activation_energy_pred": 112.60033209016547, "activation_energy_ref": 129.64370748994406, "activation_energy_abs_error": 17.043375399778597, "enthalpy_of_reaction_pred": 80.3966371123679, "enthalpy_of_reaction_ref": 79.74610868576565, "enthalpy_of_reaction_abs_error": 0.65052842660225 }, "008337": { "activation_energy_pred": 129.42282170444378, "activation_energy_ref": 94.03686258973903, "activation_energy_abs_error": 35.38595911470475, "enthalpy_of_reaction_pred": 106.20463322746218, "enthalpy_of_reaction_ref": 70.12761978580966, "enthalpy_of_reaction_abs_error": 36.077013441652525 }, "001088": { "activation_energy_pred": 62.04278298167628, "activation_energy_ref": 45.12538785985089, "activation_energy_abs_error": 16.917395121825393, "enthalpy_of_reaction_pred": 22.137225288926857, "enthalpy_of_reaction_ref": 23.315595645311987, "enthalpy_of_reaction_abs_error": 1.1783703563851304 }, "000966": { "activation_energy_pred": 99.87649456399959, "activation_energy_ref": 91.09364202182041, "activation_energy_abs_error": 8.782852542179171, "enthalpy_of_reaction_pred": 35.26642401065328, "enthalpy_of_reaction_ref": 38.35189980323776, "enthalpy_of_reaction_abs_error": 3.085475792584475 }, "005428": { "activation_energy_pred": 99.08829223935027, "activation_energy_ref": 87.25297180691268, "activation_energy_abs_error": 11.835320432437584, "enthalpy_of_reaction_pred": 22.677706882939674, "enthalpy_of_reaction_ref": 23.142341289902106, "enthalpy_of_reaction_abs_error": 0.46463440696243197 }, "005848": { "activation_energy_pred": 78.02077010530047, "activation_energy_ref": 81.69163660338381, "activation_energy_abs_error": 3.670866498083342, "enthalpy_of_reaction_pred": 34.692162316991016, "enthalpy_of_reaction_ref": 36.85693848071969, "enthalpy_of_reaction_abs_error": 2.164776163728675 }, "000506": { "activation_energy_pred": 111.60944916779408, "activation_energy_ref": 99.09883863604045, "activation_energy_abs_error": 12.510610531753628, "enthalpy_of_reaction_pred": 51.88623302715132, "enthalpy_of_reaction_ref": 51.61440417045378, "enthalpy_of_reaction_abs_error": 0.27182885669753887 }, "005074": { "activation_energy_pred": 106.24967336030386, "activation_energy_ref": 93.32754266071424, "activation_energy_abs_error": 12.922130699589616, "enthalpy_of_reaction_pred": 109.44752279167005, "enthalpy_of_reaction_ref": 68.43410800963466, "enthalpy_of_reaction_abs_error": 41.0134147820354 }, "007723": { "activation_energy_pred": 124.67108769025072, "activation_energy_ref": 122.9415094643191, "activation_energy_abs_error": 1.7295782259316184, "enthalpy_of_reaction_pred": 26.55115830685827, "enthalpy_of_reaction_ref": 25.461843128548935, "enthalpy_of_reaction_abs_error": 1.0893151783093344 }, "010794": { "activation_energy_pred": 121.76599912231904, "activation_energy_ref": 82.4950692076236, "activation_energy_abs_error": 39.270929914695444, "enthalpy_of_reaction_pred": 19.5924577836995, "enthalpy_of_reaction_ref": 20.239752962981584, "enthalpy_of_reaction_abs_error": 0.6472951792820822 }, "011646": { "activation_energy_pred": 116.09094238496618, "activation_energy_ref": 91.21162245827145, "activation_energy_abs_error": 24.879319926694734, "enthalpy_of_reaction_pred": 91.36390945795574, "enthalpy_of_reaction_ref": 88.56305246721604, "enthalpy_of_reaction_abs_error": 2.800856990739703 }, "003383": { "activation_energy_pred": 67.19987819142989, "activation_energy_ref": 46.08001547775348, "activation_energy_abs_error": 21.11986271367641, "enthalpy_of_reaction_pred": 30.289489332266385, "enthalpy_of_reaction_ref": 18.28348929990898, "enthalpy_of_reaction_abs_error": 12.006000032357406 }, "002251": { "activation_energy_pred": 127.42979582646512, "activation_energy_ref": 110.67489233991364, "activation_energy_abs_error": 16.754903486551484, "enthalpy_of_reaction_pred": 99.66255393304164, "enthalpy_of_reaction_ref": 76.193225663068, "enthalpy_of_reaction_abs_error": 23.46932826997363 }, "007511": { "activation_energy_pred": 103.32206472594407, "activation_energy_ref": 92.82105160757783, "activation_energy_abs_error": 10.501013118366245, "enthalpy_of_reaction_pred": 25.40263491953374, "enthalpy_of_reaction_ref": 25.83205487942905, "enthalpy_of_reaction_abs_error": 0.4294199598953128 }, "011474": { "activation_energy_pred": 89.92262520722579, "activation_energy_ref": 87.73420867952518, "activation_energy_abs_error": 2.1884165277006105, "enthalpy_of_reaction_pred": 19.27717685382231, "enthalpy_of_reaction_ref": 19.0549286485184, "enthalpy_of_reaction_abs_error": 0.22224820530391298 }, "008559": { "activation_energy_pred": 84.56284939972102, "activation_energy_ref": 59.19296595669584, "activation_energy_abs_error": 25.369883443025174, "enthalpy_of_reaction_pred": -16.439648485160433, "enthalpy_of_reaction_ref": -17.258926255715778, "enthalpy_of_reaction_abs_error": 0.8192777705553453 }, "002063": { "activation_energy_pred": 117.08182530736667, "activation_energy_ref": 114.74776696780464, "activation_energy_abs_error": 2.3340583395620342, "enthalpy_of_reaction_pred": 69.86850606196094, "enthalpy_of_reaction_ref": 65.96225082952878, "enthalpy_of_reaction_abs_error": 3.9062552324321587 }, "000734": { "activation_energy_pred": 92.6813333434111, "activation_energy_ref": 73.44383743076469, "activation_energy_abs_error": 19.23749591264641, "enthalpy_of_reaction_pred": 12.262176164600533, "enthalpy_of_reaction_ref": 14.636602286627749, "enthalpy_of_reaction_abs_error": 2.3744261220272165 }, "005246": { "activation_energy_pred": 72.12051270375377, "activation_energy_ref": 94.46616037952481, "activation_energy_abs_error": 22.345647675771033, "enthalpy_of_reaction_pred": 45.73825489502633, "enthalpy_of_reaction_ref": 47.95131869096076, "enthalpy_of_reaction_abs_error": 2.2130637959344313 }, "004394": { "activation_energy_pred": 92.83897380836424, "activation_energy_ref": 74.15427338535665, "activation_energy_abs_error": 18.684700423007598, "enthalpy_of_reaction_pred": 85.73389285348821, "enthalpy_of_reaction_ref": 69.06769099918893, "enthalpy_of_reaction_abs_error": 16.66620185429929 }, "011010": { "activation_energy_pred": 100.07917516175075, "activation_energy_ref": 89.12500079761958, "activation_energy_abs_error": 10.954174364131177, "enthalpy_of_reaction_pred": 91.09366866096389, "enthalpy_of_reaction_ref": 57.989095914701466, "enthalpy_of_reaction_abs_error": 33.10457274626242 }, "008901": { "activation_energy_pred": 134.9402379769017, "activation_energy_ref": 110.712361996033, "activation_energy_abs_error": 24.227875980868703, "enthalpy_of_reaction_pred": 35.829425671108766, "enthalpy_of_reaction_ref": 35.20271343976492, "enthalpy_of_reaction_abs_error": 0.6267122313438449 }, "007175": { "activation_energy_pred": 135.8635607000033, "activation_energy_ref": 101.0377503450436, "activation_energy_abs_error": 34.825810354959685, "enthalpy_of_reaction_pred": 65.37575281155296, "enthalpy_of_reaction_ref": 58.04667059707572, "enthalpy_of_reaction_abs_error": 7.329082214477239 }, "002407": { "activation_energy_pred": 111.00140737448237, "activation_energy_ref": 89.99144903043634, "activation_energy_abs_error": 21.009958344046026, "enthalpy_of_reaction_pred": 53.282477145054145, "enthalpy_of_reaction_ref": 46.797223702596966, "enthalpy_of_reaction_abs_error": 6.485253442457179 }, "007949": { "activation_energy_pred": 145.70482972468017, "activation_energy_ref": 121.65888667240506, "activation_energy_abs_error": 24.045943052275106, "enthalpy_of_reaction_pred": 108.92956126402714, "enthalpy_of_reaction_ref": 88.57869401876815, "enthalpy_of_reaction_abs_error": 20.350867245258996 }, "000350": { "activation_energy_pred": 94.47167862366769, "activation_energy_ref": 82.43891388885095, "activation_energy_abs_error": 12.032764734816737, "enthalpy_of_reaction_pred": 62.042782981705386, "enthalpy_of_reaction_ref": 52.848928049206734, "enthalpy_of_reaction_abs_error": 9.193854932498652 }, "001282": { "activation_energy_pred": 99.1333323722065, "activation_energy_ref": 76.78593595005805, "activation_energy_abs_error": 22.34739642214845, "enthalpy_of_reaction_pred": 19.209616654581623, "enthalpy_of_reaction_ref": 18.821817547053797, "enthalpy_of_reaction_abs_error": 0.387799107527826 }, "005622": { "activation_energy_pred": 107.22929624948301, "activation_energy_ref": 77.1485677632445, "activation_energy_abs_error": 30.080728486238513, "enthalpy_of_reaction_pred": 16.82248961427831, "enthalpy_of_reaction_ref": 17.79689224163303, "enthalpy_of_reaction_abs_error": 0.9744026273547206 }, "000162": { "activation_energy_pred": 115.03249926332501, "activation_energy_ref": 92.86366426837048, "activation_energy_abs_error": 22.168834994954523, "enthalpy_of_reaction_pred": 46.32377662189538, "enthalpy_of_reaction_ref": 49.83669449391891, "enthalpy_of_reaction_abs_error": 3.512917872023536 }, "005410": { "activation_energy_pred": 77.76178934148629, "activation_energy_ref": 85.91767248313408, "activation_energy_abs_error": 8.155883141647791, "enthalpy_of_reaction_pred": 97.56818775614374, "enthalpy_of_reaction_ref": 67.68705141922692, "enthalpy_of_reaction_abs_error": 29.881136336916825 }, "011222": { "activation_energy_pred": 94.65183915500529, "activation_energy_ref": 86.06787703587906, "activation_energy_abs_error": 8.583962119126227, "enthalpy_of_reaction_pred": 79.63095485419035, "enthalpy_of_reaction_ref": 71.1144368815294, "enthalpy_of_reaction_abs_error": 8.51651797266095 }, "006295": { "activation_energy_pred": 118.1064883293875, "activation_energy_ref": 128.96478298923466, "activation_energy_abs_error": 10.85829465984716, "enthalpy_of_reaction_pred": 96.93762589644757, "enthalpy_of_reaction_ref": 96.61025406204863, "enthalpy_of_reaction_abs_error": 0.3273718343989458 }, "007347": { "activation_energy_pred": 110.5510060461529, "activation_energy_ref": 91.8707804112637, "activation_energy_abs_error": 18.68022563488921, "enthalpy_of_reaction_pred": 43.71144891742733, "enthalpy_of_reaction_ref": 37.38485898158979, "enthalpy_of_reaction_abs_error": 6.326589935837546 }, "002635": { "activation_energy_pred": 81.72532103105914, "activation_energy_ref": 70.68472217448289, "activation_energy_abs_error": 11.040598856576253, "enthalpy_of_reaction_pred": 57.31356903389678, "enthalpy_of_reaction_ref": 56.74901462395792, "enthalpy_of_reaction_abs_error": 0.5645544099388644 }, "006053": { "activation_energy_pred": 94.35907829157077, "activation_energy_ref": 84.51435471163131, "activation_energy_abs_error": 9.844723579939455, "enthalpy_of_reaction_pred": 63.90068846117356, "enthalpy_of_reaction_ref": 54.28919583623065, "enthalpy_of_reaction_abs_error": 9.611492624942912 }, "009827": { "activation_energy_pred": 102.53386240132386, "activation_energy_ref": 87.5892327237234, "activation_energy_abs_error": 14.94462967760046, "enthalpy_of_reaction_pred": -7.927063379145693, "enthalpy_of_reaction_ref": -16.19569087072159, "enthalpy_of_reaction_abs_error": 8.268627491575899 }, "010136": { "activation_energy_pred": 68.84384303994011, "activation_energy_ref": 64.47275461233221, "activation_energy_abs_error": 4.371088427607901, "enthalpy_of_reaction_pred": -4.976934678386897, "enthalpy_of_reaction_ref": -3.661136560665909, "enthalpy_of_reaction_abs_error": 1.3157981177209876 }, "007181": { "activation_energy_pred": 136.42656236045877, "activation_energy_ref": 116.60263307299465, "activation_energy_abs_error": 19.823929287464125, "enthalpy_of_reaction_pred": 95.37248128038482, "enthalpy_of_reaction_ref": 84.64524264095235, "enthalpy_of_reaction_abs_error": 10.727238639432471 }, "003521": { "activation_energy_pred": 113.77137554390356, "activation_energy_ref": 93.58611903697602, "activation_energy_abs_error": 20.185256506927544, "enthalpy_of_reaction_pred": 17.723292270995444, "enthalpy_of_reaction_ref": 18.368870620324742, "enthalpy_of_reaction_abs_error": 0.6455783493292984 }, "001276": { "activation_energy_pred": 92.94031410722528, "activation_energy_ref": 84.22114464553306, "activation_energy_abs_error": 8.719169461692218, "enthalpy_of_reaction_pred": -10.719551614980446, "enthalpy_of_reaction_ref": -9.995373774552718, "enthalpy_of_reaction_abs_error": 0.7241778404277284 }, "004704": { "activation_energy_pred": 107.53331714612432, "activation_energy_ref": 86.43433998257387, "activation_energy_abs_error": 21.098977163550444, "enthalpy_of_reaction_pred": 75.13820160378236, "enthalpy_of_reaction_ref": 52.60028947738465, "enthalpy_of_reaction_abs_error": 22.537912126397714 }, "000196": { "activation_energy_pred": 146.08767085379804, "activation_energy_ref": 120.32427497341996, "activation_energy_abs_error": 25.763395880378084, "enthalpy_of_reaction_pred": 47.43851990959956, "enthalpy_of_reaction_ref": 49.74679441511398, "enthalpy_of_reaction_abs_error": 2.3082745055144187 }, "001044": { "activation_energy_pred": 65.62347354216035, "activation_energy_ref": 49.34266389589175, "activation_energy_abs_error": 16.280809646268608, "enthalpy_of_reaction_pred": 50.35486851070891, "enthalpy_of_reaction_ref": 42.75750372471521, "enthalpy_of_reaction_abs_error": 7.597364785993705 }, "004536": { "activation_energy_pred": 86.40949484598241, "activation_energy_ref": 93.01304013220943, "activation_energy_abs_error": 6.603545286227018, "enthalpy_of_reaction_pred": 62.96610570480698, "enthalpy_of_reaction_ref": 55.51609547514818, "enthalpy_of_reaction_abs_error": 7.450010229658801 }, "001878": { "activation_energy_pred": 90.60948723295587, "activation_energy_ref": 75.30209836206632, "activation_energy_abs_error": 15.307388870889554, "enthalpy_of_reaction_pred": 4.346372818661621, "enthalpy_of_reaction_ref": 2.9927702829591, "enthalpy_of_reaction_abs_error": 1.353602535702521 }, "006261": { "activation_energy_pred": 88.627721388184, "activation_energy_ref": 65.64369000913575, "activation_energy_abs_error": 22.984031379048247, "enthalpy_of_reaction_pred": 7.521702183643356, "enthalpy_of_reaction_ref": 10.853265163023025, "enthalpy_of_reaction_abs_error": 3.331562979379669 }, "010304": { "activation_energy_pred": 79.85615551838418, "activation_energy_ref": 82.44039035582682, "activation_energy_abs_error": 2.5842348374426365, "enthalpy_of_reaction_pred": 47.584900341316825, "enthalpy_of_reaction_ref": 33.047087827755604, "enthalpy_of_reaction_abs_error": 14.53781251356122 }, "009229": { "activation_energy_pred": 99.60625376694952, "activation_energy_ref": 79.66491925393348, "activation_energy_abs_error": 19.941334513016045, "enthalpy_of_reaction_pred": 70.2626072242565, "enthalpy_of_reaction_ref": 68.86272576736519, "enthalpy_of_reaction_abs_error": 1.3998814568913076 }, "003713": { "activation_energy_pred": 91.27382919230149, "activation_energy_ref": 96.56348584539955, "activation_energy_abs_error": 5.2896566530980635, "enthalpy_of_reaction_pred": 89.51726401169435, "enthalpy_of_reaction_ref": 89.8417349390511, "enthalpy_of_reaction_abs_error": 0.3244709273567423 }, "001420": { "activation_energy_pred": 116.76654437751858, "activation_energy_ref": 118.4620496884163, "activation_energy_abs_error": 1.6955053108977154, "enthalpy_of_reaction_pred": 88.81914195275749, "enthalpy_of_reaction_ref": 67.57659795865766, "enthalpy_of_reaction_abs_error": 21.242543994099833 }, "005080": { "activation_energy_pred": 106.9928355520824, "activation_energy_ref": 98.72497578416369, "activation_energy_abs_error": 8.267859767918708, "enthalpy_of_reaction_pred": 19.18709658816806, "enthalpy_of_reaction_ref": 19.313409329537535, "enthalpy_of_reaction_abs_error": 0.12631274136947468 }, "004152": { "activation_energy_pred": 90.1590859045973, "activation_energy_ref": 63.322959255980095, "activation_energy_abs_error": 26.83612664861721, "enthalpy_of_reaction_pred": 74.48511967764352, "enthalpy_of_reaction_ref": 49.53770111242193, "enthalpy_of_reaction_abs_error": 24.947418565221597 }, "010760": { "activation_energy_pred": 102.87166339758551, "activation_energy_ref": 92.82166029172367, "activation_energy_abs_error": 10.050003105861833, "enthalpy_of_reaction_pred": 22.76778714862303, "enthalpy_of_reaction_ref": 24.736476151359966, "enthalpy_of_reaction_abs_error": 1.9686890027369373 }, "006605": { "activation_energy_pred": 110.14564485062147, "activation_energy_ref": 92.14364574252977, "activation_energy_abs_error": 18.001999108091695, "enthalpy_of_reaction_pred": 102.66898279983434, "enthalpy_of_reaction_ref": 62.70603676783503, "enthalpy_of_reaction_abs_error": 39.96294603199931 }, "003377": { "activation_energy_pred": 94.68561925465474, "activation_energy_ref": 70.47397952593747, "activation_energy_abs_error": 24.211639728717273, "enthalpy_of_reaction_pred": 73.4604566556518, "enthalpy_of_reaction_ref": 54.856794889230514, "enthalpy_of_reaction_abs_error": 18.603661766421283 }, "003979": { "activation_energy_pred": 63.10122610331746, "activation_energy_ref": 60.029114393692, "activation_energy_abs_error": 3.07211170962546, "enthalpy_of_reaction_pred": 11.350113474676618, "enthalpy_of_reaction_ref": 13.857666019845055, "enthalpy_of_reaction_abs_error": 2.507552545168437 }, "010552": { "activation_energy_pred": 111.09148764016572, "activation_energy_ref": 73.34037235475262, "activation_energy_abs_error": 37.75111528541311, "enthalpy_of_reaction_pred": 17.408011341147358, "enthalpy_of_reaction_ref": 20.947310280724196, "enthalpy_of_reaction_abs_error": 3.539298939576838 }, "006437": { "activation_energy_pred": 73.42667655603145, "activation_energy_ref": 61.08100164675852, "activation_energy_abs_error": 12.34567490927293, "enthalpy_of_reaction_pred": 57.47120949884993, "enthalpy_of_reaction_ref": 44.444630153040634, "enthalpy_of_reaction_abs_error": 13.026579345809296 }, "011480": { "activation_energy_pred": 88.79662188631482, "activation_energy_ref": 91.5763402384182, "activation_energy_abs_error": 2.779718352103373, "enthalpy_of_reaction_pred": 7.499182117200689, "enthalpy_of_reaction_ref": 7.7708363296987955, "enthalpy_of_reaction_abs_error": 0.27165421249810606 }, "003145": { "activation_energy_pred": 92.77141360909445, "activation_energy_ref": 95.65412286872743, "activation_energy_abs_error": 2.882709259632975, "enthalpy_of_reaction_pred": 23.071808045264333, "enthalpy_of_reaction_ref": 23.98742947750725, "enthalpy_of_reaction_abs_error": 0.915621432242915 }, "002097": { "activation_energy_pred": 59.49801547644893, "activation_energy_ref": 49.03062120440882, "activation_energy_abs_error": 10.46739427204011, "enthalpy_of_reaction_pred": 14.987104201223701, "enthalpy_of_reaction_ref": 15.151789303024998, "enthalpy_of_reaction_abs_error": 0.1646851018012967 }, "001612": { "activation_energy_pred": 171.22006497633993, "activation_energy_ref": 107.91910733902478, "activation_energy_abs_error": 63.30095763731515, "enthalpy_of_reaction_pred": 117.5547467021679, "enthalpy_of_reaction_ref": 69.83366517967079, "enthalpy_of_reaction_abs_error": 47.721081522497116 }, "004360": { "activation_energy_pred": 109.4475227916555, "activation_energy_ref": 107.1859616919246, "activation_energy_abs_error": 2.2615610997308977, "enthalpy_of_reaction_pred": 78.21219066984486, "enthalpy_of_reaction_ref": 59.198596975562396, "enthalpy_of_reaction_abs_error": 19.013593694282463 }, "007378": { "activation_energy_pred": 75.30710210191319, "activation_energy_ref": 63.374437307560584, "activation_energy_abs_error": 11.932664794352604, "enthalpy_of_reaction_pred": -3.82841129109147, "enthalpy_of_reaction_ref": -2.4743246727157384, "enthalpy_of_reaction_abs_error": 1.3540866183757316 }, "008330": { "activation_energy_pred": 123.13972317383741, "activation_energy_ref": 105.16277063183952, "activation_energy_abs_error": 17.97695254199789, "enthalpy_of_reaction_pred": 20.786021303851157, "enthalpy_of_reaction_ref": 21.565702144958777, "enthalpy_of_reaction_abs_error": 0.7796808411076199 }, "000961": { "activation_energy_pred": 92.2534520814952, "activation_energy_ref": 89.69397008023225, "activation_energy_abs_error": 2.55948200126295, "enthalpy_of_reaction_pred": 83.85346730757738, "enthalpy_of_reaction_ref": 69.3393435428734, "enthalpy_of_reaction_abs_error": 14.514123764703982 }, "006098": { "activation_energy_pred": 128.76973977833404, "activation_energy_ref": 119.88408179981343, "activation_energy_abs_error": 8.885657978520612, "enthalpy_of_reaction_pred": 50.10714778013062, "enthalpy_of_reaction_ref": 44.96629149814544, "enthalpy_of_reaction_abs_error": 5.1408562819851795 }, "002438": { "activation_energy_pred": 133.04855239775497, "activation_energy_ref": 120.60266546258936, "activation_energy_abs_error": 12.445886935165618, "enthalpy_of_reaction_pred": 78.59503179896274, "enthalpy_of_reaction_ref": 83.22514545501326, "enthalpy_of_reaction_abs_error": 4.630113656050526 }, "011813": { "activation_energy_pred": 112.8255327543593, "activation_energy_ref": 86.57714651265997, "activation_energy_abs_error": 26.248386241699336, "enthalpy_of_reaction_pred": 49.22886518982705, "enthalpy_of_reaction_ref": 45.52116560077411, "enthalpy_of_reaction_abs_error": 3.707699589052936 }, "008102": { "activation_energy_pred": 120.66251586782164, "activation_energy_ref": 89.71586645775824, "activation_energy_abs_error": 30.9466494100634, "enthalpy_of_reaction_pred": 18.421414329932304, "enthalpy_of_reaction_ref": 20.392519385844935, "enthalpy_of_reaction_abs_error": 1.9711050559126306 }, "007976": { "activation_energy_pred": 129.76062270073453, "activation_energy_ref": 94.46540899967658, "activation_energy_abs_error": 35.295213701057946, "enthalpy_of_reaction_pred": 36.34738719870802, "enthalpy_of_reaction_ref": 37.27418746147305, "enthalpy_of_reaction_abs_error": 0.9268002627650276 }, "005279": { "activation_energy_pred": 127.49735602570581, "activation_energy_ref": 97.93098669519532, "activation_energy_abs_error": 29.566369330510497, "enthalpy_of_reaction_pred": 69.38432463395293, "enthalpy_of_reaction_ref": 64.25937548282673, "enthalpy_of_reaction_abs_error": 5.124949151126202 }, "010599": { "activation_energy_pred": 71.77145167428534, "activation_energy_ref": 108.46638261599583, "activation_energy_abs_error": 36.69493094171048, "enthalpy_of_reaction_pred": 30.73989066062495, "enthalpy_of_reaction_ref": 28.85908253485104, "enthalpy_of_reaction_abs_error": 1.8808081257739104 }, "002860": { "activation_energy_pred": 120.67377590105752, "activation_energy_ref": 96.95467699423898, "activation_energy_abs_error": 23.719098906818544, "enthalpy_of_reaction_pred": 66.05135480410536, "enthalpy_of_reaction_ref": 32.89984712758451, "enthalpy_of_reaction_abs_error": 33.15150767652085 }, "008566": { "activation_energy_pred": 108.88452113120002, "activation_energy_ref": 81.77844073876622, "activation_energy_abs_error": 27.106080392433796, "enthalpy_of_reaction_pred": 86.58965537734912, "enthalpy_of_reaction_ref": 69.60196804531734, "enthalpy_of_reaction_abs_error": 16.987687332031783 }, "011679": { "activation_energy_pred": 100.94619771884754, "activation_energy_ref": 97.69217335266876, "activation_energy_abs_error": 3.2540243661787827, "enthalpy_of_reaction_pred": 103.90758645281312, "enthalpy_of_reaction_ref": 89.38724854341126, "enthalpy_of_reaction_abs_error": 14.52033790940186 }, "008754": { "activation_energy_pred": 54.25084000104107, "activation_energy_ref": 62.74991988425609, "activation_energy_abs_error": 8.499079883215018, "enthalpy_of_reaction_pred": -14.502922773215687, "enthalpy_of_reaction_ref": -10.262230702792294, "enthalpy_of_reaction_abs_error": 4.240692070423393 }, "009686": { "activation_energy_pred": 100.9124176192272, "activation_energy_ref": 94.28273466066457, "activation_energy_abs_error": 6.629682958562626, "enthalpy_of_reaction_pred": 41.909843603963964, "enthalpy_of_reaction_ref": 40.7988939920906, "enthalpy_of_reaction_abs_error": 1.110949611873366 }, "005877": { "activation_energy_pred": 111.06896757375216, "activation_energy_ref": 72.74120330120786, "activation_energy_abs_error": 38.3277642725443, "enthalpy_of_reaction_pred": 65.7811140070844, "enthalpy_of_reaction_ref": 59.633576863387134, "enthalpy_of_reaction_abs_error": 6.147537143697264 }, "000539": { "activation_energy_pred": 94.96712008485338, "activation_energy_ref": 64.19906711828662, "activation_energy_abs_error": 30.768052966566756, "enthalpy_of_reaction_pred": 76.0953044265334, "enthalpy_of_reaction_ref": 54.13112356996862, "enthalpy_of_reaction_abs_error": 21.96418085656478 }, "004199": { "activation_energy_pred": 92.88401394119137, "activation_energy_ref": 70.02183305029757, "activation_energy_abs_error": 22.862180890893796, "enthalpy_of_reaction_pred": 44.814932171895634, "enthalpy_of_reaction_ref": 23.092426301620435, "enthalpy_of_reaction_abs_error": 21.7225058702752 }, "003946": { "activation_energy_pred": 89.87758507436956, "activation_energy_ref": 83.82070444661076, "activation_energy_abs_error": 6.056880627758801, "enthalpy_of_reaction_pred": 65.57843340930413, "enthalpy_of_reaction_ref": 57.08593837893568, "enthalpy_of_reaction_abs_error": 8.492495030368445 }, "006408": { "activation_energy_pred": 102.35370186995715, "activation_energy_ref": 84.77448040866875, "activation_energy_abs_error": 17.579221461288398, "enthalpy_of_reaction_pred": 84.08992800494889, "enthalpy_of_reaction_ref": 52.40196135028964, "enthalpy_of_reaction_abs_error": 31.68796665465925 }, "002894": { "activation_energy_pred": 89.22450314825983, "activation_energy_ref": 111.06903855624842, "activation_energy_abs_error": 21.844535407988587, "enthalpy_of_reaction_pred": -11.079872677655658, "enthalpy_of_reaction_ref": -7.868123010470299, "enthalpy_of_reaction_abs_error": 3.2117496671853587 }, "008592": { "activation_energy_pred": 103.862546319986, "activation_energy_ref": 96.04744391021086, "activation_energy_abs_error": 7.815102409775136, "enthalpy_of_reaction_pred": 20.245539709809236, "enthalpy_of_reaction_ref": 21.766134499484906, "enthalpy_of_reaction_abs_error": 1.5205947896756697 }, "009440": { "activation_energy_pred": 137.34988508361857, "activation_energy_ref": 123.22654923185473, "activation_energy_abs_error": 14.12333585176384, "enthalpy_of_reaction_pred": 43.77900911666802, "enthalpy_of_reaction_ref": 42.82776558145997, "enthalpy_of_reaction_abs_error": 0.9512435352080502 }, "003348": { "activation_energy_pred": 76.7709064190858, "activation_energy_ref": 70.18026274592557, "activation_energy_abs_error": 6.59064367316023, "enthalpy_of_reaction_pred": 9.751188759008073, "enthalpy_of_reaction_ref": 11.205471094915993, "enthalpy_of_reaction_abs_error": 1.4542823359079193 }, "009672": { "activation_energy_pred": 139.80457232316257, "activation_energy_ref": 120.22661862685345, "activation_energy_abs_error": 19.577953696309123, "enthalpy_of_reaction_pred": 40.1082382905297, "enthalpy_of_reaction_ref": 41.470002674352145, "enthalpy_of_reaction_abs_error": 1.3617643838224467 }, "005883": { "activation_energy_pred": 106.26093339352519, "activation_energy_ref": 73.19750734072295, "activation_energy_abs_error": 33.06342605280224, "enthalpy_of_reaction_pred": 14.84072376950644, "enthalpy_of_reaction_ref": 15.656328048731666, "enthalpy_of_reaction_abs_error": 0.8156042792252265 }, "004951": { "activation_energy_pred": 81.97304176163743, "activation_energy_ref": 75.77209120654152, "activation_energy_abs_error": 6.200950555095915, "enthalpy_of_reaction_pred": 12.10453569967649, "enthalpy_of_reaction_ref": 13.944134312216192, "enthalpy_of_reaction_abs_error": 1.839598612539703 }, "009216": { "activation_energy_pred": 93.4807957012672, "activation_energy_ref": 101.44520722911693, "activation_energy_abs_error": 7.964411527849734, "enthalpy_of_reaction_pred": 30.492169930017553, "enthalpy_of_reaction_ref": 11.487571984762326, "enthalpy_of_reaction_abs_error": 19.004597945255227 }, "000995": { "activation_energy_pred": 99.08829223935027, "activation_energy_ref": 93.69322053028736, "activation_energy_abs_error": 5.395071709062904, "enthalpy_of_reaction_pred": 104.44806804685504, "enthalpy_of_reaction_ref": 77.31525918559055, "enthalpy_of_reaction_abs_error": 27.132808861264493 }, "004509": { "activation_energy_pred": 94.02127729530912, "activation_energy_ref": 79.26224637645646, "activation_energy_abs_error": 14.759030918852659, "enthalpy_of_reaction_pred": -14.93080403516069, "enthalpy_of_reaction_ref": -16.89107820740901, "enthalpy_of_reaction_abs_error": 1.9602741722483188 }, "001847": { "activation_energy_pred": 86.43201491242507, "activation_energy_ref": 82.12737847602693, "activation_energy_abs_error": 4.304636436398141, "enthalpy_of_reaction_pred": 43.339867821516236, "enthalpy_of_reaction_ref": 40.84408195168362, "enthalpy_of_reaction_abs_error": 2.4957858698326163 }, "001249": { "activation_energy_pred": 88.12101989379153, "activation_energy_ref": 72.59301230081473, "activation_energy_abs_error": 15.528007592976792, "enthalpy_of_reaction_pred": 16.40586838554009, "enthalpy_of_reaction_ref": 19.26439713916625, "enthalpy_of_reaction_abs_error": 2.8585287536261603 }, "009818": { "activation_energy_pred": 97.42180732442648, "activation_energy_ref": 94.99489212461049, "activation_energy_abs_error": 2.426915199815994, "enthalpy_of_reaction_pred": 0.9908829223713838, "enthalpy_of_reaction_ref": 1.479210584278917, "enthalpy_of_reaction_abs_error": 0.4883276619075332 }, "010109": { "activation_energy_pred": 131.08930661939667, "activation_energy_ref": 92.80038081877865, "activation_energy_abs_error": 38.28892580061802, "enthalpy_of_reaction_pred": 19.614977850113064, "enthalpy_of_reaction_ref": 18.54530224436894, "enthalpy_of_reaction_abs_error": 1.0696756057441235 }, "006850": { "activation_energy_pred": 97.60196785576409, "activation_energy_ref": 70.63843444181839, "activation_energy_abs_error": 26.963533413945697, "enthalpy_of_reaction_pred": 75.10442150416202, "enthalpy_of_reaction_ref": 63.02914690627949, "enthalpy_of_reaction_abs_error": 12.075274597882526 }, "009024": { "activation_energy_pred": 34.50074175244663, "activation_energy_ref": 45.38316183973802, "activation_energy_abs_error": 10.882420087291393, "enthalpy_of_reaction_pred": -4.143692220910452, "enthalpy_of_reaction_ref": -5.992251026444137, "enthalpy_of_reaction_abs_error": 1.8485588055336848 }, "010935": { "activation_energy_pred": 80.10387624896248, "activation_energy_ref": 90.51960290205898, "activation_energy_abs_error": 10.415726653096499, "enthalpy_of_reaction_pred": 40.5361195524747, "enthalpy_of_reaction_ref": 32.189263959327945, "enthalpy_of_reaction_abs_error": 8.346855593146756 }, "007982": { "activation_energy_pred": 103.88506638639956, "activation_energy_ref": 120.33498536745901, "activation_energy_abs_error": 16.449918981059454, "enthalpy_of_reaction_pred": 75.9151438951958, "enthalpy_of_reaction_ref": 72.54345317312982, "enthalpy_of_reaction_abs_error": 3.3716907220659778 }, "000366": { "activation_energy_pred": 90.30546633631457, "activation_energy_ref": 82.21538077792502, "activation_energy_abs_error": 8.090085558389546, "enthalpy_of_reaction_pred": 11.124912810511887, "enthalpy_of_reaction_ref": 12.502015623293119, "enthalpy_of_reaction_abs_error": 1.3771028127812315 }, "005614": { "activation_energy_pred": 104.42554798044148, "activation_energy_ref": 89.75102719286224, "activation_energy_abs_error": 14.67452078757924, "enthalpy_of_reaction_pred": 83.86472734075505, "enthalpy_of_reaction_ref": 82.25745898892637, "enthalpy_of_reaction_abs_error": 1.6072683518286794 }, "008937": { "activation_energy_pred": 105.07862990658032, "activation_energy_ref": 91.28099080434185, "activation_energy_abs_error": 13.797639102238463, "enthalpy_of_reaction_pred": 35.424064475577325, "enthalpy_of_reaction_ref": 36.55146110683563, "enthalpy_of_reaction_abs_error": 1.127396631258307 }, "007143": { "activation_energy_pred": 136.2914419619774, "activation_energy_ref": 87.08470822242089, "activation_energy_abs_error": 49.20673373955651, "enthalpy_of_reaction_pred": 11.823034869477851, "enthalpy_of_reaction_ref": 12.065760761703132, "enthalpy_of_reaction_abs_error": 0.2427258922252804 }, "006091": { "activation_energy_pred": 118.08396826297394, "activation_energy_ref": 112.99010088440264, "activation_energy_abs_error": 5.093867378571304, "enthalpy_of_reaction_pred": 53.11357664692332, "enthalpy_of_reaction_ref": 64.65387944231043, "enthalpy_of_reaction_abs_error": 11.540302795387106 }, "011026": { "activation_energy_pred": 67.22239825784345, "activation_energy_ref": 68.72238886350533, "activation_energy_abs_error": 1.4999906056618784, "enthalpy_of_reaction_pred": 29.703967605397338, "enthalpy_of_reaction_ref": 31.396928545989795, "enthalpy_of_reaction_abs_error": 1.6929609405924566 }, "002431": { "activation_energy_pred": 75.5435627993138, "activation_energy_ref": 91.2708714613982, "activation_energy_abs_error": 15.727308662084397, "enthalpy_of_reaction_pred": -10.393010651925579, "enthalpy_of_reaction_ref": -8.766502877464518, "enthalpy_of_reaction_abs_error": 1.6265077744610608 }, "007371": { "activation_energy_pred": 95.5076016788953, "activation_energy_ref": 65.9946005733218, "activation_energy_abs_error": 29.513001105573494, "enthalpy_of_reaction_pred": 69.29424436829868, "enthalpy_of_reaction_ref": 44.29152543988312, "enthalpy_of_reaction_abs_error": 25.00271892841556 }, "011214": { "activation_energy_pred": 100.97997781846789, "activation_energy_ref": 62.30098399796407, "activation_energy_abs_error": 38.67899382050382, "enthalpy_of_reaction_pred": 21.022482001251774, "enthalpy_of_reaction_ref": 20.580820790375583, "enthalpy_of_reaction_abs_error": 0.44166121087619103 }, "008339": { "activation_energy_pred": 116.18102265064954, "activation_energy_ref": 115.39606392453425, "activation_energy_abs_error": 0.7849587261152919, "enthalpy_of_reaction_pred": 16.642329082940705, "enthalpy_of_reaction_ref": 17.104450748040108, "enthalpy_of_reaction_abs_error": 0.4621216650994029 }, "002603": { "activation_energy_pred": 101.56549954533693, "activation_energy_ref": 109.48727818118641, "activation_energy_abs_error": 7.921778635849478, "enthalpy_of_reaction_pred": 101.01375791810278, "enthalpy_of_reaction_ref": 75.18307199286937, "enthalpy_of_reaction_abs_error": 25.83068592523341 }, "001086": { "activation_energy_pred": 70.71300855261507, "activation_energy_ref": 51.007035325455945, "activation_energy_abs_error": 19.70597322715912, "enthalpy_of_reaction_pred": 17.317931075464003, "enthalpy_of_reaction_ref": 17.107492160896072, "enthalpy_of_reaction_abs_error": 0.21043891456793062 }, "000154": { "activation_energy_pred": 78.29101090230688, "activation_energy_ref": 51.23293226449459, "activation_energy_abs_error": 27.058078637812287, "enthalpy_of_reaction_pred": 29.79404787106614, "enthalpy_of_reaction_ref": 25.555778532332624, "enthalpy_of_reaction_abs_error": 4.238269338733517 }, "005426": { "activation_energy_pred": 107.51079707971076, "activation_energy_ref": 119.46208627475426, "activation_energy_abs_error": 11.9512891950435, "enthalpy_of_reaction_pred": 37.63103098454303, "enthalpy_of_reaction_ref": 39.46562660660129, "enthalpy_of_reaction_abs_error": 1.8345956220582593 }, "000968": { "activation_energy_pred": 112.25127106069704, "activation_energy_ref": 95.46503124153242, "activation_energy_abs_error": 16.78623981916462, "enthalpy_of_reaction_pred": 15.786566559050698, "enthalpy_of_reaction_ref": 16.918804273271235, "enthalpy_of_reaction_abs_error": 1.1322377142205369 }, "011670": { "activation_energy_pred": 68.4835219772358, "activation_energy_ref": 47.7292181213561, "activation_energy_abs_error": 20.754303855879698, "enthalpy_of_reaction_pred": -7.296501519449521, "enthalpy_of_reaction_ref": -7.136100542527856, "enthalpy_of_reaction_abs_error": 0.16040097692166455 }, "007715": { "activation_energy_pred": 80.41915717878146, "activation_energy_ref": 57.57969036276336, "activation_energy_abs_error": 22.839466816018103, "enthalpy_of_reaction_pred": 57.809010495082475, "enthalpy_of_reaction_ref": 31.65101747662993, "enthalpy_of_reaction_abs_error": 26.157993018452544 }, "002267": { "activation_energy_pred": 99.87649456399959, "activation_energy_ref": 104.73359828122193, "activation_energy_abs_error": 4.857103717222344, "enthalpy_of_reaction_pred": 63.57414749811869, "enthalpy_of_reaction_ref": 57.28454537127982, "enthalpy_of_reaction_abs_error": 6.289602126838872 }, "000530": { "activation_energy_pred": 108.02875860733911, "activation_energy_ref": 85.81589333666489, "activation_energy_abs_error": 22.21286527067423, "enthalpy_of_reaction_pred": 27.316840565094026, "enthalpy_of_reaction_ref": 27.02929453109391, "enthalpy_of_reaction_abs_error": 0.28754603400011547 }, "004190": { "activation_energy_pred": 99.23467267106753, "activation_energy_ref": 96.00363163952716, "activation_energy_abs_error": 3.2310410315403715, "enthalpy_of_reaction_pred": 91.69045042103971, "enthalpy_of_reaction_ref": 85.56862624955829, "enthalpy_of_reaction_abs_error": 6.121824171481421 }, "005042": { "activation_energy_pred": 97.55692772293696, "activation_energy_ref": 87.9597099738312, "activation_energy_abs_error": 9.597217749105766, "enthalpy_of_reaction_pred": 64.64385065296665, "enthalpy_of_reaction_ref": 43.510297696775524, "enthalpy_of_reaction_abs_error": 21.133552956191124 }, "000702": { "activation_energy_pred": 118.7820903219399, "activation_energy_ref": 92.86277565226192, "activation_energy_abs_error": 25.919314669677988, "enthalpy_of_reaction_pred": 80.59931771014817, "enthalpy_of_reaction_ref": 67.6898421420774, "enthalpy_of_reaction_abs_error": 12.909475568070775 }, "005270": { "activation_energy_pred": 107.63465744498535, "activation_energy_ref": 104.93068977541407, "activation_energy_abs_error": 2.703967669571284, "enthalpy_of_reaction_pred": 67.05349775968352, "enthalpy_of_reaction_ref": 67.89160575784626, "enthalpy_of_reaction_abs_error": 0.8381079981627408 }, "011442": { "activation_energy_pred": 121.99119978651288, "activation_energy_ref": 77.59734344639583, "activation_energy_abs_error": 44.393856340117054, "enthalpy_of_reaction_pred": 86.52209517810843, "enthalpy_of_reaction_ref": 69.08717918372713, "enthalpy_of_reaction_abs_error": 17.4349159943813 }, "002869": { "activation_energy_pred": 110.31454534875229, "activation_energy_ref": 101.60311126010492, "activation_energy_abs_error": 8.711434088647366, "enthalpy_of_reaction_pred": 39.56775669648778, "enthalpy_of_reaction_ref": 36.20310105482349, "enthalpy_of_reaction_abs_error": 3.364655641664285 }, "010590": { "activation_energy_pred": 107.80355794314528, "activation_energy_ref": 82.92619562271284, "activation_energy_abs_error": 24.87736232043244, "enthalpy_of_reaction_pred": 81.45508023403818, "enthalpy_of_reaction_ref": 48.66297383364872, "enthalpy_of_reaction_abs_error": 32.79210640038946 }, "007527": { "activation_energy_pred": 122.94830260926392, "activation_energy_ref": 101.58927668471006, "activation_energy_abs_error": 21.359025924553862, "enthalpy_of_reaction_pred": 60.77039922907716, "enthalpy_of_reaction_ref": 63.37198010602151, "enthalpy_of_reaction_abs_error": 2.601580876944354 }, "002055": { "activation_energy_pred": 61.55860155369737, "activation_energy_ref": 61.77806524938205, "activation_energy_abs_error": 0.21946369568468072, "enthalpy_of_reaction_pred": 28.611744384106714, "enthalpy_of_reaction_ref": 27.463290797924856, "enthalpy_of_reaction_abs_error": 1.1484535861818586 }, "003187": { "activation_energy_pred": 135.60457993621822, "activation_energy_ref": 126.20249573540059, "activation_energy_abs_error": 9.402084200817626, "enthalpy_of_reaction_pred": 59.824556439503795, "enthalpy_of_reaction_ref": 60.81548733773525, "enthalpy_of_reaction_abs_error": 0.9909308982314542 }, "011684": { "activation_energy_pred": 104.2228673826612, "activation_energy_ref": 101.88399522082182, "activation_energy_abs_error": 2.33887216183939, "enthalpy_of_reaction_pred": 55.692124251800124, "enthalpy_of_reaction_ref": 61.54894655136741, "enthalpy_of_reaction_abs_error": 5.856822299567284 }, "006633": { "activation_energy_pred": 92.33227231394267, "activation_energy_ref": 97.05590085752192, "activation_energy_abs_error": 4.723628543579252, "enthalpy_of_reaction_pred": 70.21756709142937, "enthalpy_of_reaction_ref": 39.61102249173564, "enthalpy_of_reaction_abs_error": 30.606544599693734 }, "010756": { "activation_energy_pred": 75.84758369595511, "activation_energy_ref": 74.81088402649038, "activation_energy_abs_error": 1.0366996694647241, "enthalpy_of_reaction_pred": 9.233227231394267, "enthalpy_of_reaction_ref": 10.915250232850667, "enthalpy_of_reaction_abs_error": 1.6820230014564004 }, "002293": { "activation_energy_pred": 138.85872953361832, "activation_energy_ref": 120.1020134476421, "activation_energy_abs_error": 18.756716085976223, "enthalpy_of_reaction_pred": 52.78703568386845, "enthalpy_of_reaction_ref": 54.28868573377258, "enthalpy_of_reaction_abs_error": 1.5016500499041285 }, "003341": { "activation_energy_pred": 74.82292067390517, "activation_energy_ref": 79.33435185591225, "activation_energy_abs_error": 4.5114311820070725, "enthalpy_of_reaction_pred": 54.070679469703464, "enthalpy_of_reaction_ref": 12.439515242673224, "enthalpy_of_reaction_abs_error": 41.63116422703024 }, "004958": { "activation_energy_pred": 95.19232074901811, "activation_energy_ref": 121.59581626221188, "activation_energy_abs_error": 26.403495513193775, "enthalpy_of_reaction_pred": 34.151680722949095, "enthalpy_of_reaction_ref": 36.65071063718642, "enthalpy_of_reaction_abs_error": 2.499029914237326 }, "001416": { "activation_energy_pred": 73.43793658923823, "activation_energy_ref": 64.99369080754695, "activation_energy_abs_error": 8.44424578169128, "enthalpy_of_reaction_pred": 23.98387073521735, "enthalpy_of_reaction_ref": 22.906906018935842, "enthalpy_of_reaction_abs_error": 1.076964716281509 }, "004164": { "activation_energy_pred": 93.77355656473082, "activation_energy_ref": 84.83154134906363, "activation_energy_abs_error": 8.942015215667197, "enthalpy_of_reaction_pred": 58.93501381602255, "enthalpy_of_reaction_ref": 63.05031148227863, "enthalpy_of_reaction_abs_error": 4.115297666256083 }, "001624": { "activation_energy_pred": 172.93159002411994, "activation_energy_ref": 130.252890715783, "activation_energy_abs_error": 42.678699308336945, "enthalpy_of_reaction_pred": 127.17081506265095, "enthalpy_of_reaction_ref": 101.36474407667993, "enthalpy_of_reaction_abs_error": 25.80607098597102 }, "004356": { "activation_energy_pred": 131.15686681863735, "activation_energy_ref": 85.14890143019147, "activation_energy_abs_error": 46.00796538844588, "enthalpy_of_reaction_pred": 85.68885272063198, "enthalpy_of_reaction_ref": 43.773807866091374, "enthalpy_of_reaction_abs_error": 41.91504485454061 }, "005284": { "activation_energy_pred": 162.80882016918622, "activation_energy_ref": 122.15253405034309, "activation_energy_abs_error": 40.65628611884313, "enthalpy_of_reaction_pred": 54.57738096409594, "enthalpy_of_reaction_ref": 51.61945631177514, "enthalpy_of_reaction_abs_error": 2.9579246523207985 }, "006401": { "activation_energy_pred": 79.85615551835508, "activation_energy_ref": 69.76831258044695, "activation_energy_abs_error": 10.087842937908135, "enthalpy_of_reaction_pred": -10.922232212760719, "enthalpy_of_reaction_ref": -5.804444099339889, "enthalpy_of_reaction_abs_error": 5.117788113420829 }, "010564": { "activation_energy_pred": 66.77199692948489, "activation_energy_ref": 49.25303785048891, "activation_energy_abs_error": 17.518959078995977, "enthalpy_of_reaction_pred": 13.0841585888993, "enthalpy_of_reaction_ref": 15.285140834457707, "enthalpy_of_reaction_abs_error": 2.200982245558407 }, "009449": { "activation_energy_pred": 86.70225570944604, "activation_energy_ref": 80.84497738312348, "activation_energy_abs_error": 5.857278326322557, "enthalpy_of_reaction_pred": 22.992987812816864, "enthalpy_of_reaction_ref": 22.374907522345893, "enthalpy_of_reaction_abs_error": 0.6180802904709708 }, "003173": { "activation_energy_pred": 79.7210351198446, "activation_energy_ref": 71.01733349630376, "activation_energy_abs_error": 8.703701623540837, "enthalpy_of_reaction_pred": 48.08034180250252, "enthalpy_of_reaction_ref": 53.62147739928332, "enthalpy_of_reaction_abs_error": 5.541135596780805 }, "001240": { "activation_energy_pred": 184.5632043290243, "activation_energy_ref": 118.25739890165278, "activation_energy_abs_error": 66.30580542737152, "enthalpy_of_reaction_pred": 100.95745775205432, "enthalpy_of_reaction_ref": 88.10726455418626, "enthalpy_of_reaction_abs_error": 12.850193197868066 }, "000392": { "activation_energy_pred": 109.56012312375242, "activation_energy_ref": 83.94205824838718, "activation_energy_abs_error": 25.618064875365235, "enthalpy_of_reaction_pred": 89.38214361321297, "enthalpy_of_reaction_ref": 52.58686811698135, "enthalpy_of_reaction_abs_error": 36.795275496231625 }, "004732": { "activation_energy_pred": 97.5344076564943, "activation_energy_ref": 87.72573359959642, "activation_energy_abs_error": 9.808674056897871, "enthalpy_of_reaction_pred": 22.745267082209466, "enthalpy_of_reaction_ref": 22.954692620638525, "enthalpy_of_reaction_abs_error": 0.2094255384290591 }, "010100": { "activation_energy_pred": 78.77519233030034, "activation_energy_ref": 83.22069365190691, "activation_energy_abs_error": 4.445501321606571, "enthalpy_of_reaction_pred": 14.953324101574253, "enthalpy_of_reaction_ref": 18.109786839951994, "enthalpy_of_reaction_abs_error": 3.1564627383777406 }, "006065": { "activation_energy_pred": 86.2293343146739, "activation_energy_ref": 89.12148090882692, "activation_energy_abs_error": 2.8921465941530187, "enthalpy_of_reaction_pred": 31.370452520321123, "enthalpy_of_reaction_ref": 33.12619053965318, "enthalpy_of_reaction_abs_error": 1.7557380193320569 }, "009811": { "activation_energy_pred": 86.88241624078364, "activation_energy_ref": 101.73219861378311, "activation_energy_abs_error": 14.84978237299947, "enthalpy_of_reaction_pred": 77.91942980641034, "enthalpy_of_reaction_ref": 87.97578469512518, "enthalpy_of_reaction_abs_error": 10.05635488871485 }, "003517": { "activation_energy_pred": 80.5204974776716, "activation_energy_ref": 82.15665292140329, "activation_energy_abs_error": 1.6361554437316954, "enthalpy_of_reaction_pred": 57.84279059473192, "enthalpy_of_reaction_ref": 53.11231321858941, "enthalpy_of_reaction_abs_error": 4.730477376142517 }, "006859": { "activation_energy_pred": 108.50168000211124, "activation_energy_ref": 65.56738580114325, "activation_energy_abs_error": 42.934294200968, "enthalpy_of_reaction_pred": 97.39928725801292, "enthalpy_of_reaction_ref": 62.053037255303934, "enthalpy_of_reaction_abs_error": 35.346250002708985 }, "007385": { "activation_energy_pred": 103.52474532369524, "activation_energy_ref": 73.9125836022722, "activation_energy_abs_error": 29.612161721423035, "enthalpy_of_reaction_pred": 18.488974529202096, "enthalpy_of_reaction_ref": 21.234946619631955, "enthalpy_of_reaction_abs_error": 2.7459720904298592 }, "010332": { "activation_energy_pred": 102.87166339758551, "activation_energy_ref": 99.56598679191666, "activation_energy_abs_error": 3.3056766056688502, "enthalpy_of_reaction_pred": 106.94779541925527, "enthalpy_of_reaction_ref": 88.45540121282102, "enthalpy_of_reaction_abs_error": 18.492394206434255 }, "006257": { "activation_energy_pred": 140.3450539172045, "activation_energy_ref": 125.9608993884176, "activation_energy_abs_error": 14.384154528786894, "enthalpy_of_reaction_pred": 44.950052570406115, "enthalpy_of_reaction_ref": 45.939726703829365, "enthalpy_of_reaction_abs_error": 0.9896741334232502 }, "003725": { "activation_energy_pred": 83.56070644411375, "activation_energy_ref": 20.425144292443292, "activation_energy_abs_error": 63.135562151670456, "enthalpy_of_reaction_pred": 27.812282026250614, "enthalpy_of_reaction_ref": -16.343323827022687, "enthalpy_of_reaction_abs_error": 44.1556058532733 }, "001072": { "activation_energy_pred": 117.38584620400798, "activation_energy_ref": 105.42577973482548, "activation_energy_abs_error": 11.960066469182493, "enthalpy_of_reaction_pred": 108.94082129723392, "enthalpy_of_reaction_ref": 103.67294321511872, "enthalpy_of_reaction_abs_error": 5.267878082115203 }, "004500": { "activation_energy_pred": 115.39282032602932, "activation_energy_ref": 64.63262889752514, "activation_energy_abs_error": 50.760191428504186, "enthalpy_of_reaction_pred": 25.290034587465925, "enthalpy_of_reaction_ref": 19.213270492880838, "enthalpy_of_reaction_abs_error": 6.076764094585087 }, "002856": { "activation_energy_pred": 95.56390184495831, "activation_energy_ref": 80.39979419158772, "activation_energy_abs_error": 15.164107653370593, "enthalpy_of_reaction_pred": 70.83686891794787, "enthalpy_of_reaction_ref": 73.87189620314166, "enthalpy_of_reaction_abs_error": 3.0350272851937916 }, "003984": { "activation_energy_pred": 99.49365343488171, "activation_energy_ref": 78.99531590411789, "activation_energy_abs_error": 20.49833753076382, "enthalpy_of_reaction_pred": -8.377464707533363, "enthalpy_of_reaction_ref": -8.159953497088281, "enthalpy_of_reaction_abs_error": 0.21751121044508182 }, "007518": { "activation_energy_pred": 65.66851367498748, "activation_energy_ref": 57.54577253566822, "activation_energy_abs_error": 8.12274113931926, "enthalpy_of_reaction_pred": 21.28146276503685, "enthalpy_of_reaction_ref": 21.40426536128507, "enthalpy_of_reaction_abs_error": 0.12280259624822065 }, "009482": { "activation_energy_pred": 111.85716989837238, "activation_energy_ref": 80.76991526735947, "activation_energy_abs_error": 31.08725463101291, "enthalpy_of_reaction_pred": 97.9622889184393, "enthalpy_of_reaction_ref": 46.02026597308577, "enthalpy_of_reaction_abs_error": 51.94202294535353 }, "008550": { "activation_energy_pred": 88.9993024840951, "activation_energy_ref": 80.69292920760927, "activation_energy_abs_error": 8.306373276485829, "enthalpy_of_reaction_pred": 9.728668692609062, "enthalpy_of_reaction_ref": 9.693895832169801, "enthalpy_of_reaction_abs_error": 0.03477286043926142 }, "004993": { "activation_energy_pred": 94.9558600516466, "activation_energy_ref": 75.83158983287285, "activation_energy_abs_error": 19.124270218773745, "enthalpy_of_reaction_pred": 67.5601992541051, "enthalpy_of_reaction_ref": 62.90470293423277, "enthalpy_of_reaction_abs_error": 4.655496319872327 }, "005841": { "activation_energy_pred": 91.16122886021913, "activation_energy_ref": 83.70509549390408, "activation_energy_abs_error": 7.4561333663150435, "enthalpy_of_reaction_pred": 73.1789558254095, "enthalpy_of_reaction_ref": 45.83896995855321, "enthalpy_of_reaction_abs_error": 27.339985866856296 }, "002258": { "activation_energy_pred": 106.6212544562004, "activation_energy_ref": 76.54206588529632, "activation_energy_abs_error": 30.07918857090408, "enthalpy_of_reaction_pred": 87.69313863184652, "enthalpy_of_reaction_ref": 59.54135424667038, "enthalpy_of_reaction_abs_error": 28.151784385176143 }, "008762": { "activation_energy_pred": 82.71620395345963, "activation_energy_ref": 67.18138139942312, "activation_energy_abs_error": 15.53482255403651, "enthalpy_of_reaction_pred": 96.54352473412291, "enthalpy_of_reaction_ref": 60.61876745460904, "enthalpy_of_reaction_abs_error": 35.92475727951387 }, "005419": { "activation_energy_pred": 139.89465258884593, "activation_energy_ref": 122.85064866850735, "activation_energy_abs_error": 17.044003920338582, "enthalpy_of_reaction_pred": 32.15865484497044, "enthalpy_of_reaction_ref": 32.20949574248516, "enthalpy_of_reaction_abs_error": 0.05084089751471765 }, "001885": { "activation_energy_pred": 105.30383057074505, "activation_energy_ref": 93.3680625775014, "activation_energy_abs_error": 11.935767993243644, "enthalpy_of_reaction_pred": 113.00569328572601, "enthalpy_of_reaction_ref": 80.9127762025455, "enthalpy_of_reaction_abs_error": 32.09291708318051 }, "000957": { "activation_energy_pred": 73.59557705416228, "activation_energy_ref": 55.52537395537365, "activation_energy_abs_error": 18.070203098788625, "enthalpy_of_reaction_pred": 58.85619358354597, "enthalpy_of_reaction_ref": 36.82861264134408, "enthalpy_of_reaction_abs_error": 22.027580942201894 }, "008306": { "activation_energy_pred": 88.61646135497722, "activation_energy_ref": 88.53065070291632, "activation_energy_abs_error": 0.08581065206089988, "enthalpy_of_reaction_pred": -13.399439518747386, "enthalpy_of_reaction_ref": -14.261858223268064, "enthalpy_of_reaction_abs_error": 0.8624187045206781 }, "008908": { "activation_energy_pred": 91.81431078634341, "activation_energy_ref": 80.39939358961419, "activation_energy_abs_error": 11.41491719672922, "enthalpy_of_reaction_pred": 73.34785632355488, "enthalpy_of_reaction_ref": 72.7591559701541, "enthalpy_of_reaction_abs_error": 0.5887003534007818 }, "011019": { "activation_energy_pred": 111.4743287692836, "activation_energy_ref": 84.96565160225146, "activation_energy_abs_error": 26.508677167032147, "enthalpy_of_reaction_pred": 9.413387762760976, "enthalpy_of_reaction_ref": 12.085278752987506, "enthalpy_of_reaction_abs_error": 2.6718909902265295 }, "008134": { "activation_energy_pred": 109.15476192825008, "activation_energy_ref": 97.93610497604823, "activation_energy_abs_error": 11.218656952201854, "enthalpy_of_reaction_pred": 28.24016328822472, "enthalpy_of_reaction_ref": 29.510285801516147, "enthalpy_of_reaction_abs_error": 1.270122513291426 }, "007940": { "activation_energy_pred": 142.6195806254109, "activation_energy_ref": 136.8138609624002, "activation_energy_abs_error": 5.805719663010677, "enthalpy_of_reaction_pred": 65.12803208094556, "enthalpy_of_reaction_ref": 73.216431708046, "enthalpy_of_reaction_abs_error": 8.088399627100443 }, "006892": { "activation_energy_pred": 96.02556320649455, "activation_energy_ref": 92.3035091717611, "activation_energy_abs_error": 3.7220540347334463, "enthalpy_of_reaction_pred": 94.17891776023316, "enthalpy_of_reaction_ref": 58.285081517882645, "enthalpy_of_reaction_abs_error": 35.89383624235052 }, "011825": { "activation_energy_pred": 112.42017155882786, "activation_energy_ref": 85.23796472509275, "activation_energy_abs_error": 27.18220683373511, "enthalpy_of_reaction_pred": 90.44058673482505, "enthalpy_of_reaction_ref": 54.219540090853116, "enthalpy_of_reaction_abs_error": 36.22104664397193 }, "000359": { "activation_energy_pred": 104.20034731624764, "activation_energy_ref": 88.02317809947999, "activation_energy_abs_error": 16.177169216767652, "enthalpy_of_reaction_pred": 51.69481246257783, "enthalpy_of_reaction_ref": 40.46481498845969, "enthalpy_of_reaction_abs_error": 11.229997474118136 }, "001871": { "activation_energy_pred": 89.427183746011, "activation_energy_ref": 84.31627501556068, "activation_energy_abs_error": 5.110908730450319, "enthalpy_of_reaction_pred": -6.451999028766295, "enthalpy_of_reaction_ref": -4.259664675977547, "enthalpy_of_reaction_abs_error": 2.192334352788748 }, "006268": { "activation_energy_pred": 110.30328531554551, "activation_energy_ref": 80.36720768854138, "activation_energy_abs_error": 29.936077627004124, "enthalpy_of_reaction_pred": 96.04808327290812, "enthalpy_of_reaction_ref": 44.86705740453908, "enthalpy_of_reaction_abs_error": 51.181025868369034 }, "009220": { "activation_energy_pred": 188.9883973801625, "activation_energy_ref": 144.52885120993597, "activation_energy_abs_error": 44.45954617022653, "enthalpy_of_reaction_pred": 145.5697093261697, "enthalpy_of_reaction_ref": 121.09403441648465, "enthalpy_of_reaction_abs_error": 24.47567490968504 }, "007188": { "activation_energy_pred": 125.54937028055429, "activation_energy_ref": 99.78350378148025, "activation_energy_abs_error": 25.765866499074036, "enthalpy_of_reaction_pred": 41.831023371516494, "enthalpy_of_reaction_ref": 46.182212670944864, "enthalpy_of_reaction_abs_error": 4.35118929942837 }, "010903": { "activation_energy_pred": 84.51780926689389, "activation_energy_ref": 99.66576983075356, "activation_energy_abs_error": 15.14796056385967, "enthalpy_of_reaction_pred": -1.5764046492695343, "enthalpy_of_reaction_ref": -0.4638400515250396, "enthalpy_of_reaction_abs_error": 1.1125645977444947 }, "003528": { "activation_energy_pred": 78.95535286163795, "activation_energy_ref": 74.69323171474389, "activation_energy_abs_error": 4.26212114689406, "enthalpy_of_reaction_pred": -19.885218647134025, "enthalpy_of_reaction_ref": -20.293646172911394, "enthalpy_of_reaction_abs_error": 0.40842752577736974 }, "006866": { "activation_energy_pred": 103.3671048587712, "activation_energy_ref": 114.72688094331534, "activation_energy_abs_error": 11.359776084544137, "enthalpy_of_reaction_pred": 77.15374754820368, "enthalpy_of_reaction_ref": 72.12884255580138, "enthalpy_of_reaction_abs_error": 5.024904992402298 }, "009012": { "activation_energy_pred": 59.81329640629701, "activation_energy_ref": 59.914728519681375, "activation_energy_abs_error": 0.10143211338436231, "enthalpy_of_reaction_pred": -6.260578464221908, "enthalpy_of_reaction_ref": -10.122416828002315, "enthalpy_of_reaction_abs_error": 3.8618383637804072 }, "011489": { "activation_energy_pred": 74.85670077355462, "activation_energy_ref": 70.94166872045025, "activation_energy_abs_error": 3.915032053104369, "enthalpy_of_reaction_pred": 11.395153607532848, "enthalpy_of_reaction_ref": 13.18437536174315, "enthalpy_of_reaction_abs_error": 1.7892217542103026 }, "003970": { "activation_energy_pred": 85.63255255459808, "activation_energy_ref": 71.23960041865939, "activation_energy_abs_error": 14.392952135938685, "enthalpy_of_reaction_pred": 77.86312964037643, "enthalpy_of_reaction_ref": 62.61917534083477, "enthalpy_of_reaction_abs_error": 15.243954299541656 }, "009476": { "activation_energy_pred": 92.28723218111554, "activation_energy_ref": 70.60916997384629, "activation_energy_abs_error": 21.67806220726925, "enthalpy_of_reaction_pred": 79.4733143892372, "enthalpy_of_reaction_ref": 56.88446147221839, "enthalpy_of_reaction_abs_error": 22.588852917018812 }, "004369": { "activation_energy_pred": 104.26790751551744, "activation_energy_ref": 80.26135606854223, "activation_energy_abs_error": 24.00655144697521, "enthalpy_of_reaction_pred": 24.70451286059688, "enthalpy_of_reaction_ref": 23.667726213374408, "enthalpy_of_reaction_abs_error": 1.0367866472224705 }, "004967": { "activation_energy_pred": 63.731787963042734, "activation_energy_ref": 45.04915004235227, "activation_energy_abs_error": 18.682637920690468, "enthalpy_of_reaction_pred": -4.504013283585664, "enthalpy_of_reaction_ref": -4.916641343384981, "enthalpy_of_reaction_abs_error": 0.41262805979931727 }, "001429": { "activation_energy_pred": 91.78053068670852, "activation_energy_ref": 95.23301169277693, "activation_energy_abs_error": 3.4524810060684104, "enthalpy_of_reaction_pred": 15.178524765753536, "enthalpy_of_reaction_ref": 6.243035868843435, "enthalpy_of_reaction_abs_error": 8.935488896910101 }, "005089": { "activation_energy_pred": 107.09417585097253, "activation_energy_ref": 95.12774133475614, "activation_energy_abs_error": 11.966434516216395, "enthalpy_of_reaction_pred": 22.261085654230556, "enthalpy_of_reaction_ref": 23.070619846170302, "enthalpy_of_reaction_abs_error": 0.809534191939747 }, "010769": { "activation_energy_pred": 99.53869356773794, "activation_energy_ref": 77.44665320124477, "activation_energy_abs_error": 22.092040366493165, "enthalpy_of_reaction_pred": -11.28255327543593, "enthalpy_of_reaction_ref": -9.316681828844594, "enthalpy_of_reaction_abs_error": 1.9658714465913363 }, "009644": { "activation_energy_pred": 96.27328393713105, "activation_energy_ref": 73.44315652028308, "activation_energy_abs_error": 22.830127416847972, "enthalpy_of_reaction_pred": -0.27024079699185677, "enthalpy_of_reaction_ref": 0.14273085247259587, "enthalpy_of_reaction_abs_error": 0.41297164946445264 }, "008796": { "activation_energy_pred": 123.6351646350231, "activation_energy_ref": 98.98282506523537, "activation_energy_abs_error": 24.652339569787728, "enthalpy_of_reaction_pred": 31.86589398153592, "enthalpy_of_reaction_ref": 31.489561240188777, "enthalpy_of_reaction_abs_error": 0.37633274134714156 }, "010335": { "activation_energy_pred": 134.1295155858097, "activation_energy_ref": 106.38531773971044, "activation_energy_abs_error": 27.74419784609927, "enthalpy_of_reaction_pred": 96.6110849333636, "enthalpy_of_reaction_ref": 52.7199931803043, "enthalpy_of_reaction_abs_error": 43.8910917530593 }, "007382": { "activation_energy_pred": 85.39609185719746, "activation_energy_ref": 68.38102296911529, "activation_energy_abs_error": 17.01506888808217, "enthalpy_of_reaction_pred": 79.69851505343104, "enthalpy_of_reaction_ref": 61.53488651185762, "enthalpy_of_reaction_abs_error": 18.163628541573416 }, "006250": { "activation_energy_pred": 100.87863751960685, "activation_energy_ref": 74.70642566573224, "activation_energy_abs_error": 26.172211853874614, "enthalpy_of_reaction_pred": 85.17089119303273, "enthalpy_of_reaction_ref": 70.65852453344269, "enthalpy_of_reaction_abs_error": 14.512366659590043 }, "003722": { "activation_energy_pred": 91.80305075310753, "activation_energy_ref": 78.08418968864135, "activation_energy_abs_error": 13.718861064466182, "enthalpy_of_reaction_pred": 60.61275876412401, "enthalpy_of_reaction_ref": 50.374489797250135, "enthalpy_of_reaction_abs_error": 10.238268966873875 }, "009218": { "activation_energy_pred": 82.58108355492004, "activation_energy_ref": 59.379520939750364, "activation_energy_abs_error": 23.201562615169678, "enthalpy_of_reaction_pred": 57.944130893592956, "enthalpy_of_reaction_ref": 49.96524357001181, "enthalpy_of_reaction_abs_error": 7.978887323581148 }, "001075": { "activation_energy_pred": 94.79821958672255, "activation_energy_ref": 69.77517107050517, "activation_energy_abs_error": 25.023048516217386, "enthalpy_of_reaction_pred": 62.77468514026259, "enthalpy_of_reaction_ref": 52.01361244279542, "enthalpy_of_reaction_abs_error": 10.76107269746717 }, "001849": { "activation_energy_pred": 112.92687305322033, "activation_energy_ref": 71.68659598298836, "activation_energy_abs_error": 41.24027707023197, "enthalpy_of_reaction_pred": 89.49474394525168, "enthalpy_of_reaction_ref": 63.43689451550017, "enthalpy_of_reaction_abs_error": 26.057849429751514 }, "004507": { "activation_energy_pred": 197.9513838145358, "activation_energy_ref": 170.84652071885648, "activation_energy_abs_error": 27.10486309567932, "enthalpy_of_reaction_pred": 74.64276014259667, "enthalpy_of_reaction_ref": 74.38984375912696, "enthalpy_of_reaction_abs_error": 0.2529163834697101 }, "001247": { "activation_energy_pred": 100.61965675579268, "activation_energy_ref": 74.83863625951926, "activation_energy_abs_error": 25.781020496273413, "enthalpy_of_reaction_pred": 12.701317459781421, "enthalpy_of_reaction_ref": 15.169518076552777, "enthalpy_of_reaction_abs_error": 2.4682006167713553 }, "000395": { "activation_energy_pred": 127.46357592611457, "activation_energy_ref": 108.32387308604666, "activation_energy_abs_error": 19.139702840067912, "enthalpy_of_reaction_pred": 27.046599768073065, "enthalpy_of_reaction_ref": 28.944517319032457, "enthalpy_of_reaction_abs_error": 1.8979175509593915 }, "004735": { "activation_energy_pred": 100.86737748637097, "activation_energy_ref": 89.11151329765562, "activation_energy_abs_error": 11.75586418871535, "enthalpy_of_reaction_pred": 93.84111676394241, "enthalpy_of_reaction_ref": 60.899219626095146, "enthalpy_of_reaction_abs_error": 32.94189713784726 }, "010107": { "activation_energy_pred": 93.32315523634315, "activation_energy_ref": 97.63803302947781, "activation_energy_abs_error": 4.314877793134656, "enthalpy_of_reaction_pred": -6.89114032391808, "enthalpy_of_reaction_ref": -5.2891837898641825, "enthalpy_of_reaction_abs_error": 1.6019565340538975 }, "009816": { "activation_energy_pred": 97.24164679305977, "activation_energy_ref": 84.52479471184779, "activation_energy_abs_error": 12.716852081211982, "enthalpy_of_reaction_pred": -0.47292139480123296, "enthalpy_of_reaction_ref": -0.06938152376096696, "enthalpy_of_reaction_abs_error": 0.403539871040266 }, "006062": { "activation_energy_pred": 106.57621432334417, "activation_energy_ref": 111.09947339215432, "activation_energy_abs_error": 4.523259068810148, "enthalpy_of_reaction_pred": 64.15966922498774, "enthalpy_of_reaction_ref": 54.540070412505884, "enthalpy_of_reaction_abs_error": 9.619598812481854 }, "003510": { "activation_energy_pred": 97.39928725801292, "activation_energy_ref": 92.73004504141863, "activation_energy_abs_error": 4.669242216594284, "enthalpy_of_reaction_pred": 60.624018797359895, "enthalpy_of_reaction_ref": 66.36454130281345, "enthalpy_of_reaction_abs_error": 5.740522505453555 }, "001623": { "activation_energy_pred": 143.09250202021212, "activation_energy_ref": 116.24818128472543, "activation_energy_abs_error": 26.84432073548669, "enthalpy_of_reaction_pred": 75.75750343027175, "enthalpy_of_reaction_ref": 76.54912499009515, "enthalpy_of_reaction_abs_error": 0.7916215598233975 }, "004351": { "activation_energy_pred": 113.05073341855314, "activation_energy_ref": 85.0562333445414, "activation_energy_abs_error": 27.99450007401174, "enthalpy_of_reaction_pred": 82.08564209373435, "enthalpy_of_reaction_ref": 51.598754523991374, "enthalpy_of_reaction_abs_error": 30.486887569742976 }, "005283": { "activation_energy_pred": 116.01212215251871, "activation_energy_ref": 105.44904991879594, "activation_energy_abs_error": 10.563072233722778, "enthalpy_of_reaction_pred": 52.111433691345155, "enthalpy_of_reaction_ref": 52.502336569858016, "enthalpy_of_reaction_abs_error": 0.3909028785128612 }, "006406": { "activation_energy_pred": 85.5537323221215, "activation_energy_ref": 63.85286714203539, "activation_energy_abs_error": 21.70086518008611, "enthalpy_of_reaction_pred": 26.325957642664434, "enthalpy_of_reaction_ref": 31.28970224101795, "enthalpy_of_reaction_abs_error": 4.9637445983535144 }, "010563": { "activation_energy_pred": 120.9327566648717, "activation_energy_ref": 83.84590930497507, "activation_energy_abs_error": 37.08684735989664, "enthalpy_of_reaction_pred": 73.86581785118324, "enthalpy_of_reaction_ref": 55.60313749933266, "enthalpy_of_reaction_abs_error": 18.262680351850577 }, "003948": { "activation_energy_pred": 100.25933569308836, "activation_energy_ref": 64.97577591470326, "activation_energy_abs_error": 35.2835597783851, "enthalpy_of_reaction_pred": 28.127562956127804, "enthalpy_of_reaction_ref": 28.854708668397507, "enthalpy_of_reaction_abs_error": 0.7271457122697029 }, "003174": { "activation_energy_pred": 129.37778157164576, "activation_energy_ref": 100.97329759426066, "activation_energy_abs_error": 28.404483977385098, "enthalpy_of_reaction_pred": 94.49419869008125, "enthalpy_of_reaction_ref": 95.72975099808536, "enthalpy_of_reaction_abs_error": 1.2355523080041166 }, "006634": { "activation_energy_pred": 90.62074726619176, "activation_energy_ref": 76.56325386741082, "activation_energy_abs_error": 14.057493398780935, "enthalpy_of_reaction_pred": 7.409101851546438, "enthalpy_of_reaction_ref": 5.270402808469953, "enthalpy_of_reaction_abs_error": 2.1386990430764854 }, "011683": { "activation_energy_pred": 108.90704119761358, "activation_energy_ref": 113.95735116870492, "activation_energy_abs_error": 5.0503099710913375, "enthalpy_of_reaction_pred": 14.255202042608289, "enthalpy_of_reaction_ref": 16.154506735212635, "enthalpy_of_reaction_abs_error": 1.8993046926043462 }, "010751": { "activation_energy_pred": 82.13068222659058, "activation_energy_ref": 66.83363705972442, "activation_energy_abs_error": 15.297045166866155, "enthalpy_of_reaction_pred": 19.119536388927372, "enthalpy_of_reaction_ref": 19.398578991094837, "enthalpy_of_reaction_abs_error": 0.2790426021674648 }, "002294": { "activation_energy_pred": 94.38159835798433, "activation_energy_ref": 91.97376117555541, "activation_energy_abs_error": 2.4078371824289206, "enthalpy_of_reaction_pred": 102.04968097334495, "enthalpy_of_reaction_ref": 74.39422546932474, "enthalpy_of_reaction_abs_error": 27.65545550402021 }, "003346": { "activation_energy_pred": 61.0519000593049, "activation_energy_ref": 47.41431480250321, "activation_energy_abs_error": 13.637585256801685, "enthalpy_of_reaction_pred": 16.619809016527142, "enthalpy_of_reaction_ref": 17.95570854586549, "enthalpy_of_reaction_abs_error": 1.3358995293383487 }, "001411": { "activation_energy_pred": 101.07005808415124, "activation_energy_ref": 95.01139850972686, "activation_energy_abs_error": 6.058659574424382, "enthalpy_of_reaction_pred": 4.639133682125248, "enthalpy_of_reaction_ref": 5.043379427166656, "enthalpy_of_reaction_abs_error": 0.40424574504140764 }, "004163": { "activation_energy_pred": 82.2432825586875, "activation_energy_ref": 86.18368999191443, "activation_energy_abs_error": 3.9404074332269374, "enthalpy_of_reaction_pred": 48.339322566316696, "enthalpy_of_reaction_ref": 55.58106152858818, "enthalpy_of_reaction_abs_error": 7.241738962271484 }, "000705": { "activation_energy_pred": 152.82117071279208, "activation_energy_ref": 141.81404075643513, "activation_energy_abs_error": 11.007129956356948, "enthalpy_of_reaction_pred": 155.91767984529724, "enthalpy_of_reaction_ref": 130.0855768668116, "enthalpy_of_reaction_abs_error": 25.832102978485636 }, "005277": { "activation_energy_pred": 107.38693671440706, "activation_energy_ref": 97.56529269862222, "activation_energy_abs_error": 9.821644015784841, "enthalpy_of_reaction_pred": 93.71725639866781, "enthalpy_of_reaction_ref": 85.03424403283861, "enthalpy_of_reaction_abs_error": 8.6830123658292 }, "011445": { "activation_energy_pred": 69.8347259623406, "activation_energy_ref": 62.922940743446816, "activation_energy_abs_error": 6.911785218893783, "enthalpy_of_reaction_pred": 45.40045389876468, "enthalpy_of_reaction_ref": 15.46044538874412, "enthalpy_of_reaction_abs_error": 29.94000851002056 }, "007520": { "activation_energy_pred": 113.33223424875177, "activation_energy_ref": 106.36210428259801, "activation_energy_abs_error": 6.970129966153763, "enthalpy_of_reaction_pred": 32.72165650539682, "enthalpy_of_reaction_ref": 29.560683972085826, "enthalpy_of_reaction_abs_error": 3.1609725333109964 }, "010597": { "activation_energy_pred": 85.53121225570794, "activation_energy_ref": 86.91564920693054, "activation_energy_abs_error": 1.3844369512225967, "enthalpy_of_reaction_pred": 55.01652225924772, "enthalpy_of_reaction_ref": 19.623969404463423, "enthalpy_of_reaction_abs_error": 35.3925528547843 }, "002052": { "activation_energy_pred": 74.47385964443674, "activation_energy_ref": 83.83425030493527, "activation_energy_abs_error": 9.360390660498524, "enthalpy_of_reaction_pred": 19.828918481071014, "enthalpy_of_reaction_ref": 16.27181724255206, "enthalpy_of_reaction_abs_error": 3.5571012385189533 }, "003180": { "activation_energy_pred": 107.15047601703554, "activation_energy_ref": 89.92960075766314, "activation_energy_abs_error": 17.220875259372406, "enthalpy_of_reaction_pred": 40.19831855621305, "enthalpy_of_reaction_ref": 38.39352658393909, "enthalpy_of_reaction_abs_error": 1.8047919722739607 }, "008568": { "activation_energy_pred": 91.07114859455032, "activation_energy_ref": 107.54531752923504, "activation_energy_abs_error": 16.474168934684712, "enthalpy_of_reaction_pred": 70.71300855264417, "enthalpy_of_reaction_ref": 35.35870921445894, "enthalpy_of_reaction_abs_error": 35.35429933818523 }, "011677": { "activation_energy_pred": 97.7821283871308, "activation_energy_ref": 115.1589048851747, "activation_energy_abs_error": 17.37677649804391, "enthalpy_of_reaction_pred": 34.24176098863245, "enthalpy_of_reaction_ref": 35.82601098465966, "enthalpy_of_reaction_abs_error": 1.5842499960272107 }, "007712": { "activation_energy_pred": 152.37076938443352, "activation_energy_ref": 101.9741762355261, "activation_energy_abs_error": 50.396593148907414, "enthalpy_of_reaction_pred": 65.15055214735912, "enthalpy_of_reaction_ref": 38.97373318031896, "enthalpy_of_reaction_abs_error": 26.176818967040163 }, "002260": { "activation_energy_pred": 120.29093477193965, "activation_energy_ref": 104.7080021079455, "activation_energy_abs_error": 15.582932663994143, "enthalpy_of_reaction_pred": 29.45624687478994, "enthalpy_of_reaction_ref": 31.06930385355372, "enthalpy_of_reaction_abs_error": 1.6130569787637796 }, "009688": { "activation_energy_pred": 73.52801685489248, "activation_energy_ref": 51.29000644534244, "activation_energy_abs_error": 22.238010409550043, "enthalpy_of_reaction_pred": 25.267514521052362, "enthalpy_of_reaction_ref": 24.63610293986858, "enthalpy_of_reaction_abs_error": 0.6314115811837837 }, "000537": { "activation_energy_pred": 78.32479100191267, "activation_energy_ref": 80.01925482749357, "activation_energy_abs_error": 1.6944638255808968, "enthalpy_of_reaction_pred": 28.44284388597589, "enthalpy_of_reaction_ref": 28.938079636893235, "enthalpy_of_reaction_abs_error": 0.4952357509173453 }, "005879": { "activation_energy_pred": 102.71402293266146, "activation_energy_ref": 86.87408850295469, "activation_energy_abs_error": 15.839934429706773, "enthalpy_of_reaction_pred": 50.99669040364097, "enthalpy_of_reaction_ref": 40.1312429496611, "enthalpy_of_reaction_abs_error": 10.865447453979868 }, "004197": { "activation_energy_pred": 81.82666132992017, "activation_energy_ref": 66.59310496880789, "activation_energy_abs_error": 15.233556361112278, "enthalpy_of_reaction_pred": -13.376919452333823, "enthalpy_of_reaction_ref": -10.5513115056674, "enthalpy_of_reaction_abs_error": 2.8256079466664232 }, "005045": { "activation_energy_pred": 65.33071267872583, "activation_energy_ref": 72.33118536285474, "activation_energy_abs_error": 7.000472684128908, "enthalpy_of_reaction_pred": 48.28302240028279, "enthalpy_of_reaction_ref": 50.02348040038487, "enthalpy_of_reaction_abs_error": 1.7404580001020804 }, "007376": { "activation_energy_pred": 98.05236918412265, "activation_energy_ref": 105.54998117449577, "activation_energy_abs_error": 7.497611990373116, "enthalpy_of_reaction_pred": 20.042859112028964, "enthalpy_of_reaction_ref": 19.167299652501242, "enthalpy_of_reaction_abs_error": 0.8755594595277216 }, "011213": { "activation_energy_pred": 117.99388799731969, "activation_energy_ref": 125.10260965698399, "activation_energy_abs_error": 7.1087216596642975, "enthalpy_of_reaction_pred": 111.15904783943552, "enthalpy_of_reaction_ref": 88.48878308408894, "enthalpy_of_reaction_abs_error": 22.67026475534658 }, "002604": { "activation_energy_pred": 138.09304727541166, "activation_energy_ref": 107.1281214475166, "activation_energy_abs_error": 30.96492582789506, "enthalpy_of_reaction_pred": 103.88506638642866, "enthalpy_of_reaction_ref": 73.39673606934957, "enthalpy_of_reaction_abs_error": 30.48833031707909 }, "001081": { "activation_energy_pred": 104.35798778117169, "activation_energy_ref": 91.84349284903146, "activation_energy_abs_error": 12.514494932140224, "enthalpy_of_reaction_pred": 93.19929487103946, "enthalpy_of_reaction_ref": 79.13882329952321, "enthalpy_of_reaction_abs_error": 14.060471571516246 }, "000153": { "activation_energy_pred": 130.53756499214796, "activation_energy_ref": 91.5568400684424, "activation_energy_abs_error": 38.980724923705566, "enthalpy_of_reaction_pred": 92.9853542400815, "enthalpy_of_reaction_ref": 78.86195759556722, "enthalpy_of_reaction_abs_error": 14.123396644514287 }, "005421": { "activation_energy_pred": 106.24967336031841, "activation_energy_ref": 123.56964159299969, "activation_energy_abs_error": 17.319968232681276, "enthalpy_of_reaction_pred": 38.17151257858495, "enthalpy_of_reaction_ref": 40.029216940980405, "enthalpy_of_reaction_abs_error": 1.8577043623954523 }, "000361": { "activation_energy_pred": 76.73712631946546, "activation_energy_ref": 61.07829149617464, "activation_energy_abs_error": 15.658834823290817, "enthalpy_of_reaction_pred": 41.69590297297691, "enthalpy_of_reaction_ref": 39.11608319732477, "enthalpy_of_reaction_abs_error": 2.5798197756521404 }, "005613": { "activation_energy_pred": 100.68721695503336, "activation_energy_ref": 86.00730147783179, "activation_energy_abs_error": 14.679915477201575, "enthalpy_of_reaction_pred": 86.00413365048007, "enthalpy_of_reaction_ref": 36.30170801549684, "enthalpy_of_reaction_abs_error": 49.70242563498323 }, "007144": { "activation_energy_pred": 93.7285164318746, "activation_energy_ref": 70.11983986085397, "activation_energy_abs_error": 23.608676571020624, "enthalpy_of_reaction_pred": -7.161381120939041, "enthalpy_of_reaction_ref": -6.503218983038096, "enthalpy_of_reaction_abs_error": 0.6581621379009448 }, "008930": { "activation_energy_pred": 109.47004285806906, "activation_energy_ref": 85.83147527492838, "activation_energy_abs_error": 23.638567583140684, "enthalpy_of_reaction_pred": 89.96766534005292, "enthalpy_of_reaction_ref": 69.62106133819907, "enthalpy_of_reaction_abs_error": 20.346604001853848 }, "011021": { "activation_energy_pred": 131.35954741641763, "activation_energy_ref": 112.22326525888639, "activation_energy_abs_error": 19.13628215753124, "enthalpy_of_reaction_pred": 17.498091606830712, "enthalpy_of_reaction_ref": 18.693683129240526, "enthalpy_of_reaction_abs_error": 1.1955915224098135 }, "006096": { "activation_energy_pred": 113.51239478010393, "activation_energy_ref": 75.10443878355727, "activation_energy_abs_error": 38.40795599654666, "enthalpy_of_reaction_pred": 102.63520270019944, "enthalpy_of_reaction_ref": 68.93519689666573, "enthalpy_of_reaction_abs_error": 33.70000580353371 }, "007978": { "activation_energy_pred": 102.89418346399907, "activation_energy_ref": 89.76366755497293, "activation_energy_abs_error": 13.130515909026144, "enthalpy_of_reaction_pred": 82.44596315643867, "enthalpy_of_reaction_ref": 81.80197692400543, "enthalpy_of_reaction_abs_error": 0.6439862324332353 }, "002436": { "activation_energy_pred": 102.41000203602016, "activation_energy_ref": 87.92866739508463, "activation_energy_abs_error": 14.481334640935529, "enthalpy_of_reaction_pred": 21.14634236652637, "enthalpy_of_reaction_ref": 18.08396896760678, "enthalpy_of_reaction_abs_error": 3.06237339891959 }, "004960": { "activation_energy_pred": 98.52529057889478, "activation_energy_ref": 119.52605032114661, "activation_energy_abs_error": 21.00075974225183, "enthalpy_of_reaction_pred": 43.553808452474186, "enthalpy_of_reaction_ref": 43.23991334970924, "enthalpy_of_reaction_abs_error": 0.3138951027649455 }, "009643": { "activation_energy_pred": 121.27055766113335, "activation_energy_ref": 76.09518841825775, "activation_energy_abs_error": 45.175369242875604, "enthalpy_of_reaction_pred": 77.28886794671416, "enthalpy_of_reaction_ref": 57.066536853526486, "enthalpy_of_reaction_abs_error": 20.222331093187677 }, "003379": { "activation_energy_pred": 92.71511344306055, "activation_energy_ref": 85.29931513185147, "activation_energy_abs_error": 7.415798311209073, "enthalpy_of_reaction_pred": 63.29264666789095, "enthalpy_of_reaction_ref": 54.35665667903959, "enthalpy_of_reaction_abs_error": 8.935989988851361 }, "008791": { "activation_energy_pred": 112.149930761836, "activation_energy_ref": 88.81280430351035, "activation_energy_abs_error": 23.337126458325656, "enthalpy_of_reaction_pred": 67.22239825784345, "enthalpy_of_reaction_ref": 69.64358635465032, "enthalpy_of_reaction_abs_error": 2.4211880968068726 }, "006439": { "activation_energy_pred": 142.3718598948326, "activation_energy_ref": 141.36096926912433, "activation_energy_abs_error": 1.0108906257082708, "enthalpy_of_reaction_pred": 97.07274629495805, "enthalpy_of_reaction_ref": 88.47034014211386, "enthalpy_of_reaction_abs_error": 8.602406152844196 }, "003977": { "activation_energy_pred": 98.72797117667506, "activation_energy_ref": 83.19655499485089, "activation_energy_abs_error": 15.53141618182417, "enthalpy_of_reaction_pred": 83.57196647732053, "enthalpy_of_reaction_ref": 63.56667413760442, "enthalpy_of_reaction_abs_error": 20.005292339716107 }, "002099": { "activation_energy_pred": 125.85339117719559, "activation_energy_ref": 105.4415436507843, "activation_energy_abs_error": 20.411847526411293, "enthalpy_of_reaction_pred": 104.8421692091797, "enthalpy_of_reaction_ref": 103.58167190273525, "enthalpy_of_reaction_abs_error": 1.2604973064444494 }, "009471": { "activation_energy_pred": 86.27437444747193, "activation_energy_ref": 71.91651607336826, "activation_energy_abs_error": 14.357858374103671, "enthalpy_of_reaction_pred": 9.233227231394267, "enthalpy_of_reaction_ref": 11.182710699591553, "enthalpy_of_reaction_abs_error": 1.9494834681972861 }, "010138": { "activation_energy_pred": 141.40349703884567, "activation_energy_ref": 126.30664216121659, "activation_energy_abs_error": 15.096854877629085, "enthalpy_of_reaction_pred": 66.05135480410536, "enthalpy_of_reaction_ref": 65.95981113554444, "enthalpy_of_reaction_abs_error": 0.09154366856091656 }, "009829": { "activation_energy_pred": 65.08299194811843, "activation_energy_ref": 57.5632724565221, "activation_energy_abs_error": 7.519719491596334, "enthalpy_of_reaction_pred": 49.16130499058636, "enthalpy_of_reaction_ref": 26.534714109351626, "enthalpy_of_reaction_abs_error": 22.626590881234733 }, "010904": { "activation_energy_pred": 103.68238578864839, "activation_energy_ref": 94.18337914400036, "activation_energy_abs_error": 9.499006644648034, "enthalpy_of_reaction_pred": 19.074496256071143, "enthalpy_of_reaction_ref": 21.32478043338051, "enthalpy_of_reaction_abs_error": 2.250284177309368 }, "009015": { "activation_energy_pred": 68.70872264142963, "activation_energy_ref": 58.78841964979074, "activation_energy_abs_error": 9.920302991638891, "enthalpy_of_reaction_pred": 65.51087321006344, "enthalpy_of_reaction_ref": 31.923561021016212, "enthalpy_of_reaction_abs_error": 33.587312189047225 }, "006861": { "activation_energy_pred": 109.96548431928386, "activation_energy_ref": 94.50251426105388, "activation_energy_abs_error": 15.462970058229985, "enthalpy_of_reaction_pred": 17.115250477712834, "enthalpy_of_reaction_ref": 18.068419659946812, "enthalpy_of_reaction_abs_error": 0.9531691822339781 }, "001278": { "activation_energy_pred": 118.88343062080094, "activation_energy_ref": 118.44294315518346, "activation_energy_abs_error": 0.44048746561747976, "enthalpy_of_reaction_pred": 26.3484777091071, "enthalpy_of_reaction_ref": 27.501437411177903, "enthalpy_of_reaction_abs_error": 1.1529597020708025 }, "000198": { "activation_energy_pred": 121.72095898946282, "activation_energy_ref": 104.78736529898015, "activation_energy_abs_error": 16.933593690482667, "enthalpy_of_reaction_pred": 15.471285629173508, "enthalpy_of_reaction_ref": 14.814883118262514, "enthalpy_of_reaction_abs_error": 0.6564025109109934 }, "001876": { "activation_energy_pred": 119.68289297865704, "activation_energy_ref": 90.8122350947524, "activation_energy_abs_error": 28.87065788390464, "enthalpy_of_reaction_pred": 10.302930386242224, "enthalpy_of_reaction_ref": 12.764903616975062, "enthalpy_of_reaction_abs_error": 2.4619732307328377 }, "004538": { "activation_energy_pred": 166.33321056360728, "activation_energy_ref": 145.26864588444005, "activation_energy_abs_error": 21.064564679167233, "enthalpy_of_reaction_pred": 154.87049675683375, "enthalpy_of_reaction_ref": 125.38563085219357, "enthalpy_of_reaction_abs_error": 29.484865904640174 }, "009227": { "activation_energy_pred": 75.10442150413292, "activation_energy_ref": 56.219911267777206, "activation_energy_abs_error": 18.88451023635571, "enthalpy_of_reaction_pred": 44.74737197262584, "enthalpy_of_reaction_ref": 40.15418205966125, "enthalpy_of_reaction_abs_error": 4.59318991296459 }, "007947": { "activation_energy_pred": 108.9520813304407, "activation_energy_ref": 100.16800360879279, "activation_energy_abs_error": 8.784077721647918, "enthalpy_of_reaction_pred": 73.50549678847892, "enthalpy_of_reaction_ref": 61.97300946904579, "enthalpy_of_reaction_abs_error": 11.53248731943313 }, "008133": { "activation_energy_pred": 163.20292133153998, "activation_energy_ref": 133.84684705582913, "activation_energy_abs_error": 29.356074275710853, "enthalpy_of_reaction_pred": 104.40302791402792, "enthalpy_of_reaction_ref": 84.3505541626073, "enthalpy_of_reaction_abs_error": 20.05247375142062 }, "011822": { "activation_energy_pred": 105.12367003940744, "activation_energy_ref": 75.13176964392187, "activation_energy_abs_error": 29.991900395485573, "enthalpy_of_reaction_pred": -4.098652088083327, "enthalpy_of_reaction_ref": -6.314283229177818, "enthalpy_of_reaction_abs_error": 2.215631141094491 }, "002409": { "activation_energy_pred": 88.51512105608708, "activation_energy_ref": 93.7697611838812, "activation_energy_abs_error": 5.254640127794119, "enthalpy_of_reaction_pred": 107.90489824200631, "enthalpy_of_reaction_ref": 77.86276751954574, "enthalpy_of_reaction_abs_error": 30.04213072246057 }, "006895": { "activation_energy_pred": 147.57399523738422, "activation_energy_ref": 123.1448886032158, "activation_energy_abs_error": 24.42910663416842, "enthalpy_of_reaction_pred": 82.80628421911388, "enthalpy_of_reaction_ref": 85.88801688849344, "enthalpy_of_reaction_abs_error": 3.081732669379562 }, "001882": { "activation_energy_pred": 63.03366590407677, "activation_energy_ref": 47.30447335189092, "activation_energy_abs_error": 15.72919255218585, "enthalpy_of_reaction_pred": 4.368892885075184, "enthalpy_of_reaction_ref": 4.22977495752275, "enthalpy_of_reaction_abs_error": 0.13911792755243368 }, "000950": { "activation_energy_pred": 104.2228673826612, "activation_energy_ref": 90.67608160807868, "activation_energy_abs_error": 13.546785774582531, "enthalpy_of_reaction_pred": 23.51094934041612, "enthalpy_of_reaction_ref": 22.707001650880557, "enthalpy_of_reaction_abs_error": 0.803947689535562 }, "007349": { "activation_energy_pred": 70.64544835340348, "activation_energy_ref": 60.29624297074042, "activation_energy_abs_error": 10.349205382663058, "enthalpy_of_reaction_pred": 37.1581095897709, "enthalpy_of_reaction_ref": 22.24008824629709, "enthalpy_of_reaction_abs_error": 14.91802134347381 }, "008301": { "activation_energy_pred": 126.40513280444429, "activation_energy_ref": 87.26330400112784, "activation_energy_abs_error": 39.14182880331646, "enthalpy_of_reaction_pred": 68.68620257501607, "enthalpy_of_reaction_ref": 79.05091186097707, "enthalpy_of_reaction_abs_error": 10.364709285960998 }, "004994": { "activation_energy_pred": 107.21803621627623, "activation_energy_ref": 81.27697434206493, "activation_energy_abs_error": 25.9410618742113, "enthalpy_of_reaction_pred": 5.2133953757584095, "enthalpy_of_reaction_ref": 3.681673878192669, "enthalpy_of_reaction_abs_error": 1.5317214975657407 }, "000508": { "activation_energy_pred": 122.18262035105727, "activation_energy_ref": 129.7688360120519, "activation_energy_abs_error": 7.58621566099464, "enthalpy_of_reaction_pred": 109.71776358867646, "enthalpy_of_reaction_ref": 109.76214420076576, "enthalpy_of_reaction_abs_error": 0.044380612089298666 }, "005846": { "activation_energy_pred": 72.12051270378288, "activation_energy_ref": 66.28186003002338, "activation_energy_abs_error": 5.838652673759498, "enthalpy_of_reaction_pred": 67.42507885562372, "enthalpy_of_reaction_ref": 54.4844291494519, "enthalpy_of_reaction_abs_error": 12.940649706171826 }, "011648": { "activation_energy_pred": 125.30164954994689, "activation_energy_ref": 117.67880669882288, "activation_energy_abs_error": 7.622842851124005, "enthalpy_of_reaction_pred": 32.406375575548736, "enthalpy_of_reaction_ref": 33.72441456397064, "enthalpy_of_reaction_abs_error": 1.318038988421904 }, "008765": { "activation_energy_pred": 75.64490309820394, "activation_energy_ref": 73.05063718490419, "activation_energy_abs_error": 2.5942659132997505, "enthalpy_of_reaction_pred": 11.913115135161206, "enthalpy_of_reaction_ref": 11.726746647211257, "enthalpy_of_reaction_abs_error": 0.18636848794994876 }, "002851": { "activation_energy_pred": 110.77620671031764, "activation_energy_ref": 71.23210099045536, "activation_energy_abs_error": 39.54410571986227, "enthalpy_of_reaction_pred": 32.59779614012223, "enthalpy_of_reaction_ref": 33.51603360992158, "enthalpy_of_reaction_abs_error": 0.918237469799351 }, "003983": { "activation_energy_pred": 94.85451975275646, "activation_energy_ref": 71.04681740436354, "activation_energy_abs_error": 23.807702348392922, "enthalpy_of_reaction_pred": 24.749552993424004, "enthalpy_of_reaction_ref": 26.4279190916277, "enthalpy_of_reaction_abs_error": 1.6783660982036963 }, "009485": { "activation_energy_pred": 141.71877796872286, "activation_energy_ref": 123.18183711273014, "activation_energy_abs_error": 18.536940855992725, "enthalpy_of_reaction_pred": 81.59020063254866, "enthalpy_of_reaction_ref": 89.03934437697171, "enthalpy_of_reaction_abs_error": 7.449143744423054 }, "008557": { "activation_energy_pred": 109.89792412001407, "activation_energy_ref": 89.2039362154319, "activation_energy_abs_error": 20.693987904582173, "enthalpy_of_reaction_pred": 20.67342097175424, "enthalpy_of_reaction_ref": 22.110267898766324, "enthalpy_of_reaction_abs_error": 1.436846927012084 }, "005248": { "activation_energy_pred": 117.40836627042154, "activation_energy_ref": 91.44821171913645, "activation_energy_abs_error": 25.960154551285086, "enthalpy_of_reaction_pred": 85.53121225567884, "enthalpy_of_reaction_ref": 71.097732956463, "enthalpy_of_reaction_abs_error": 14.433479299215833 }, "005825": { "activation_energy_pred": 61.69372195220785, "activation_energy_ref": 52.32445634022588, "activation_energy_abs_error": 9.369265611981973, "enthalpy_of_reaction_pred": 20.47074037400307, "enthalpy_of_reaction_ref": 21.05717902793549, "enthalpy_of_reaction_abs_error": 0.5864386539324187 }, "005019": { "activation_energy_pred": 114.94241899767076, "activation_energy_ref": 91.63704901674646, "activation_energy_abs_error": 23.305369980924297, "enthalpy_of_reaction_pred": 2.724928036594065, "enthalpy_of_reaction_ref": 3.0626964221009985, "enthalpy_of_reaction_abs_error": 0.33776838550693356 }, "008706": { "activation_energy_pred": 93.25559503710247, "activation_energy_ref": 66.0229337545461, "activation_energy_abs_error": 27.232661282556364, "enthalpy_of_reaction_pred": 58.991313982056454, "enthalpy_of_reaction_ref": 46.18594070459949, "enthalpy_of_reaction_abs_error": 12.805373277456965 }, "011419": { "activation_energy_pred": 72.67225433100248, "activation_energy_ref": 66.16715588318766, "activation_energy_abs_error": 6.505098447814817, "enthalpy_of_reaction_pred": 18.37637419710518, "enthalpy_of_reaction_ref": 22.571208668436157, "enthalpy_of_reaction_abs_error": 4.194834471330978 }, "002832": { "activation_energy_pred": 87.8620391299628, "activation_energy_ref": 105.32322166093218, "activation_energy_abs_error": 17.46118253096938, "enthalpy_of_reaction_pred": 7.8482431466836715, "enthalpy_of_reaction_ref": 4.865916177659528, "enthalpy_of_reaction_abs_error": 2.982326969024143 }, "008534": { "activation_energy_pred": 101.02501795129501, "activation_energy_ref": 93.01333945416263, "activation_energy_abs_error": 8.01167849713238, "enthalpy_of_reaction_pred": 102.21858147147577, "enthalpy_of_reaction_ref": 83.19114592619007, "enthalpy_of_reaction_abs_error": 19.027435545285698 }, "000759": { "activation_energy_pred": 109.05342162933084, "activation_energy_ref": 111.34123339361395, "activation_energy_abs_error": 2.2878117642831057, "enthalpy_of_reaction_pred": 52.28033418947598, "enthalpy_of_reaction_ref": 48.199410325527424, "enthalpy_of_reaction_abs_error": 4.080923863948556 }, "007118": { "activation_energy_pred": 140.30001378437737, "activation_energy_ref": 124.22559253347572, "activation_energy_abs_error": 16.07442125090165, "enthalpy_of_reaction_pred": 89.6749044766184, "enthalpy_of_reaction_ref": 91.98098418582231, "enthalpy_of_reaction_abs_error": 2.306079709203914 }, "011841": { "activation_energy_pred": 99.51617350129527, "activation_energy_ref": 73.1357319217932, "activation_energy_abs_error": 26.380441579502076, "enthalpy_of_reaction_pred": 28.84820508150733, "enthalpy_of_reaction_ref": 26.66621599390055, "enthalpy_of_reaction_abs_error": 2.1819890876067802 }, "009082": { "activation_energy_pred": 125.68449067906477, "activation_energy_ref": 140.97535768328817, "activation_energy_abs_error": 15.2908670042234, "enthalpy_of_reaction_pred": 108.23143920509028, "enthalpy_of_reaction_ref": 115.45081500266679, "enthalpy_of_reaction_abs_error": 7.219375797576504 }, "007924": { "activation_energy_pred": 104.08774698415073, "activation_energy_ref": 84.20769623946398, "activation_energy_abs_error": 19.88005074468674, "enthalpy_of_reaction_pred": 23.24070854342426, "enthalpy_of_reaction_ref": 17.997669349831995, "enthalpy_of_reaction_abs_error": 5.243039193592267 }, "008150": { "activation_energy_pred": 63.54036739849835, "activation_energy_ref": 59.81623319294886, "activation_energy_abs_error": 3.7241342055494897, "enthalpy_of_reaction_pred": -110.91132710882812, "enthalpy_of_reaction_ref": -106.45061179235927, "enthalpy_of_reaction_abs_error": 4.46071531646885 }, "010993": { "activation_energy_pred": 79.40575418999651, "activation_energy_ref": 62.16581363035948, "activation_energy_abs_error": 17.239940559637034, "enthalpy_of_reaction_pred": 29.86160807032138, "enthalpy_of_reaction_ref": 28.896393242728664, "enthalpy_of_reaction_abs_error": 0.9652148275927175 }, "000933": { "activation_energy_pred": 95.32744114755769, "activation_energy_ref": 77.50620761327446, "activation_energy_abs_error": 17.821233534283238, "enthalpy_of_reaction_pred": -11.868075002304977, "enthalpy_of_reaction_ref": -11.72597110827337, "enthalpy_of_reaction_abs_error": 0.14210389403160661 }, "002658": { "activation_energy_pred": 133.4651736264932, "activation_energy_ref": 133.80230059919995, "activation_energy_abs_error": 0.3371269727067556, "enthalpy_of_reaction_pred": 85.18215122621041, "enthalpy_of_reaction_ref": 88.83224624057766, "enthalpy_of_reaction_abs_error": 3.6500950143672526 }, "008362": { "activation_energy_pred": 72.42453360042418, "activation_energy_ref": 94.01485539408168, "activation_energy_abs_error": 21.590321793657495, "enthalpy_of_reaction_pred": 37.00046912484686, "enthalpy_of_reaction_ref": 67.53023028137977, "enthalpy_of_reaction_abs_error": 30.529761156532913 }, "011089": { "activation_energy_pred": 138.9262897328881, "activation_energy_ref": 113.66465653883643, "activation_energy_abs_error": 25.261633194051683, "enthalpy_of_reaction_pred": 125.77457094474812, "enthalpy_of_reaction_ref": 97.82398497589747, "enthalpy_of_reaction_abs_error": 27.950585968850646 }, "008998": { "activation_energy_pred": 64.70015081902966, "activation_energy_ref": 47.38260813045781, "activation_energy_abs_error": 17.317542688571848, "enthalpy_of_reaction_pred": 16.2144478209957, "enthalpy_of_reaction_ref": 18.08304765826324, "enthalpy_of_reaction_abs_error": 1.8685998372675385 }, "009076": { "activation_energy_pred": 125.09896895219572, "activation_energy_ref": 104.5304396491556, "activation_energy_abs_error": 20.568529303040123, "enthalpy_of_reaction_pred": 91.11618872737745, "enthalpy_of_reaction_ref": 97.35087642152212, "enthalpy_of_reaction_abs_error": 6.234687694144668 }, "006802": { "activation_energy_pred": 56.48032657644944, "activation_energy_ref": 38.38345951255178, "activation_energy_abs_error": 18.096867063897662, "enthalpy_of_reaction_pred": 26.68627870536875, "enthalpy_of_reaction_ref": 25.87498556196806, "enthalpy_of_reaction_abs_error": 0.8112931434006896 }, "010967": { "activation_energy_pred": 93.7285164318746, "activation_energy_ref": 68.88336518075084, "activation_energy_abs_error": 24.845151251123752, "enthalpy_of_reaction_pred": 56.27764597866917, "enthalpy_of_reaction_ref": 49.236775943107205, "enthalpy_of_reaction_abs_error": 7.040870035561966 }, "004769": { "activation_energy_pred": 131.2469470843207, "activation_energy_ref": 115.53346169966972, "activation_energy_abs_error": 15.713485384650994, "enthalpy_of_reaction_pred": 83.88724740719772, "enthalpy_of_reaction_ref": 63.777621542540146, "enthalpy_of_reaction_abs_error": 20.109625864657573 }, "001029": { "activation_energy_pred": 96.40840433561243, "activation_energy_ref": 103.3809220911644, "activation_energy_abs_error": 6.972517755551962, "enthalpy_of_reaction_pred": -22.272345687437337, "enthalpy_of_reaction_ref": -24.09400838095462, "enthalpy_of_reaction_abs_error": 1.8216626935172826 }, "001815": { "activation_energy_pred": 87.53549816689338, "activation_energy_ref": 83.51993201312143, "activation_energy_abs_error": 4.0155661537719425, "enthalpy_of_reaction_pred": -1.7453051474003587, "enthalpy_of_reaction_ref": -2.710751094855368, "enthalpy_of_reaction_abs_error": 0.9654459474550094 }, "005489": { "activation_energy_pred": 82.98644475048059, "activation_energy_ref": 71.60189475724474, "activation_energy_abs_error": 11.38454999323585, "enthalpy_of_reaction_pred": 23.128108211327344, "enthalpy_of_reaction_ref": 25.751964718627278, "enthalpy_of_reaction_abs_error": 2.6238565072999336 }, "010369": { "activation_energy_pred": 64.15966922498774, "activation_energy_ref": 61.44391213689232, "activation_energy_abs_error": 2.7157570880954154, "enthalpy_of_reaction_pred": -11.55279407245689, "enthalpy_of_reaction_ref": -10.960442522220546, "enthalpy_of_reaction_abs_error": 0.5923515502363443 }, "009244": { "activation_energy_pred": 83.30172568032867, "activation_energy_ref": 85.87297856179066, "activation_energy_abs_error": 2.5712528814619873, "enthalpy_of_reaction_pred": 11.868075002304977, "enthalpy_of_reaction_ref": 11.489282261783956, "enthalpy_of_reaction_abs_error": 0.3787927405210212 }, "008396": { "activation_energy_pred": 110.01052445211099, "activation_energy_ref": 117.50973714111024, "activation_energy_abs_error": 7.4992126889992505, "enthalpy_of_reaction_pred": 32.74417657183949, "enthalpy_of_reaction_ref": 32.50126360365539, "enthalpy_of_reaction_abs_error": 0.24291296818410046 }, "004903": { "activation_energy_pred": 78.1896706034313, "activation_energy_ref": 82.74970708350884, "activation_energy_abs_error": 4.560036480077542, "enthalpy_of_reaction_pred": -1.689004981337348, "enthalpy_of_reaction_ref": 0.7629369093046989, "enthalpy_of_reaction_abs_error": 2.451941890642047 }, "006668": { "activation_energy_pred": 56.00740518164821, "activation_energy_ref": 41.20502984325867, "activation_energy_abs_error": 14.802375338389538, "enthalpy_of_reaction_pred": -25.290034587465925, "enthalpy_of_reaction_ref": -23.124147406371776, "enthalpy_of_reaction_abs_error": 2.165887181094149 }, "009620": { "activation_energy_pred": 109.34618249276537, "activation_energy_ref": 103.15124647849007, "activation_energy_abs_error": 6.194936014275299, "enthalpy_of_reaction_pred": 17.216590776573867, "enthalpy_of_reaction_ref": 18.02097574112122, "enthalpy_of_reaction_abs_error": 0.8043849645473529 }, "007588": { "activation_energy_pred": 104.4705881132686, "activation_energy_ref": 95.47940886358265, "activation_energy_abs_error": 8.991179249685956, "enthalpy_of_reaction_pred": 24.636952661327086, "enthalpy_of_reaction_ref": 25.224799550895113, "enthalpy_of_reaction_abs_error": 0.5878468895680271 }, "003914": { "activation_energy_pred": 77.48028851125855, "activation_energy_ref": 70.37238273376715, "activation_energy_abs_error": 7.107905777491396, "enthalpy_of_reaction_pred": 57.020808170491364, "enthalpy_of_reaction_ref": 45.303669632732635, "enthalpy_of_reaction_abs_error": 11.717138537758728 }, "003128": { "activation_energy_pred": 89.64112437699805, "activation_energy_ref": 73.48578982613981, "activation_energy_abs_error": 16.155334550858242, "enthalpy_of_reaction_pred": 11.958155267988332, "enthalpy_of_reaction_ref": 15.264950655138819, "enthalpy_of_reaction_abs_error": 3.306795387150487 }, "009412": { "activation_energy_pred": 96.52100466770935, "activation_energy_ref": 75.15827401165734, "activation_energy_abs_error": 21.36273065605201, "enthalpy_of_reaction_pred": 59.99345693766372, "enthalpy_of_reaction_ref": 54.64259441260947, "enthalpy_of_reaction_abs_error": 5.350862525054254 }, "011270": { "activation_energy_pred": 116.15850258423598, "activation_energy_ref": 100.15411174178007, "activation_energy_abs_error": 16.004390842455905, "enthalpy_of_reaction_pred": 87.87329916318413, "enthalpy_of_reaction_ref": 72.73925450784736, "enthalpy_of_reaction_abs_error": 15.134044655336766 }, "007315": { "activation_energy_pred": 149.03779955455684, "activation_energy_ref": 94.07210069670691, "activation_energy_abs_error": 54.96569885784993, "enthalpy_of_reaction_pred": 81.97304176163743, "enthalpy_of_reaction_ref": 77.61936927912757, "enthalpy_of_reaction_abs_error": 4.3536724825098645 }, "002667": { "activation_energy_pred": 90.03522553932271, "activation_energy_ref": 80.33696305082412, "activation_energy_abs_error": 9.698262488498585, "enthalpy_of_reaction_pred": -10.426790751545923, "enthalpy_of_reaction_ref": -10.698152294033207, "enthalpy_of_reaction_abs_error": 0.27136154248728417 }, "000130": { "activation_energy_pred": 68.57360224291915, "activation_energy_ref": 46.02568759207497, "activation_energy_abs_error": 22.547914650844177, "enthalpy_of_reaction_pred": 13.30935925306403, "enthalpy_of_reaction_ref": 11.377800438727718, "enthalpy_of_reaction_abs_error": 1.931558814336313 }, "004590": { "activation_energy_pred": 119.4013921484293, "activation_energy_ref": 117.41552575869719, "activation_energy_abs_error": 1.9858663897321094, "enthalpy_of_reaction_pred": 24.18655133296852, "enthalpy_of_reaction_ref": 23.02083782714908, "enthalpy_of_reaction_abs_error": 1.1657135058194399 }, "005442": { "activation_energy_pred": 91.29634925874416, "activation_energy_ref": 75.5532529958291, "activation_energy_abs_error": 15.74309626291506, "enthalpy_of_reaction_pred": 1.75656518060714, "enthalpy_of_reaction_ref": 0.288145311846165, "enthalpy_of_reaction_abs_error": 1.468419868760975 }, "000302": { "activation_energy_pred": 93.32315523634315, "activation_energy_ref": 58.573778285004664, "activation_energy_abs_error": 34.74937695133849, "enthalpy_of_reaction_pred": 82.46848322285223, "enthalpy_of_reaction_ref": 40.612723044876475, "enthalpy_of_reaction_abs_error": 41.85576017797575 }, "005670": { "activation_energy_pred": 96.55478476732969, "activation_energy_ref": 75.88147545370157, "activation_energy_abs_error": 20.673309313628124, "enthalpy_of_reaction_pred": 75.58860293214093, "enthalpy_of_reaction_ref": 64.78124892615597, "enthalpy_of_reaction_abs_error": 10.807354005984962 }, "009881": { "activation_energy_pred": 77.96446993923746, "activation_energy_ref": 63.94521224862547, "activation_energy_abs_error": 14.019257690611994, "enthalpy_of_reaction_pred": 54.0481594032899, "enthalpy_of_reaction_ref": 52.39870156426332, "enthalpy_of_reaction_abs_error": 1.6494578390265815 }, "011042": { "activation_energy_pred": 128.38689864924527, "activation_energy_ref": 127.39077881918638, "activation_energy_abs_error": 0.9961198300588876, "enthalpy_of_reaction_pred": 56.30016604511184, "enthalpy_of_reaction_ref": 56.32921393873403, "enthalpy_of_reaction_abs_error": 0.029047893622191623 }, "007127": { "activation_energy_pred": 104.15530718342052, "activation_energy_ref": 94.55753039914998, "activation_energy_abs_error": 9.597776784270536, "enthalpy_of_reaction_pred": 52.89963601596537, "enthalpy_of_reaction_ref": 48.18926387419924, "enthalpy_of_reaction_abs_error": 4.710372141766129 }, "010190": { "activation_energy_pred": 88.66150148780434, "activation_energy_ref": 57.619439760717796, "activation_energy_abs_error": 31.042061727086548, "enthalpy_of_reaction_pred": 72.55965399890556, "enthalpy_of_reaction_ref": 34.95100873123738, "enthalpy_of_reaction_abs_error": 37.60864526766818 }, "008953": { "activation_energy_pred": 86.2293343146739, "activation_energy_ref": 62.364292610727716, "activation_energy_abs_error": 23.86504170394619, "enthalpy_of_reaction_pred": -5.765137003007112, "enthalpy_of_reaction_ref": -5.659011065639788, "enthalpy_of_reaction_abs_error": 0.10612593736732379 }, "002455": { "activation_energy_pred": 85.63255255459808, "activation_energy_ref": 94.9523097097699, "activation_energy_abs_error": 9.319757155171828, "enthalpy_of_reaction_pred": 63.49532726567122, "enthalpy_of_reaction_ref": 49.23487458945601, "enthalpy_of_reaction_abs_error": 14.260452676215209 }, "003587": { "activation_energy_pred": 85.04703082769993, "activation_energy_ref": 74.88303776146495, "activation_energy_abs_error": 10.16399306623498, "enthalpy_of_reaction_pred": 64.14840919178096, "enthalpy_of_reaction_ref": 44.12075012319838, "enthalpy_of_reaction_abs_error": 20.02765906858258 }, "000766": { "activation_energy_pred": 74.40629944519605, "activation_energy_ref": 65.69036698588752, "activation_energy_abs_error": 8.715932459308533, "enthalpy_of_reaction_pred": -3.1865893981448608, "enthalpy_of_reaction_ref": -5.405622247315478, "enthalpy_of_reaction_abs_error": 2.219032849170617 }, "005214": { "activation_energy_pred": 69.35054453436169, "activation_energy_ref": 62.26138877909398, "activation_energy_abs_error": 7.089155755267711, "enthalpy_of_reaction_pred": 60.84921946155373, "enthalpy_of_reaction_ref": 47.661810240359046, "enthalpy_of_reaction_abs_error": 13.187409221194685 }, "007543": { "activation_energy_pred": 86.31941458032816, "activation_energy_ref": 65.12981781325652, "activation_energy_abs_error": 21.189596767071635, "enthalpy_of_reaction_pred": -18.669135060568806, "enthalpy_of_reaction_ref": -19.554240554280113, "enthalpy_of_reaction_abs_error": 0.8851054937113076 }, "011426": { "activation_energy_pred": 98.32260998114361, "activation_energy_ref": 67.71323858090909, "activation_energy_abs_error": 30.609371400234522, "enthalpy_of_reaction_pred": 88.5714212221501, "enthalpy_of_reaction_ref": 63.021180673793424, "enthalpy_of_reaction_abs_error": 25.55024054835667 }, "006491": { "activation_energy_pred": 111.94725016405573, "activation_energy_ref": 118.77570551852114, "activation_energy_abs_error": 6.8284553544654045, "enthalpy_of_reaction_pred": 19.11953638889827, "enthalpy_of_reaction_ref": 19.97247943127877, "enthalpy_of_reaction_abs_error": 0.8529430423805024 }, "002031": { "activation_energy_pred": 103.15316422781325, "activation_energy_ref": 115.62482519322657, "activation_energy_abs_error": 12.47166096541332, "enthalpy_of_reaction_pred": 17.790852470236132, "enthalpy_of_reaction_ref": 18.46589104886516, "enthalpy_of_reaction_abs_error": 0.675038578629028 }, "007771": { "activation_energy_pred": 107.06039575135219, "activation_energy_ref": 112.28741015351261, "activation_energy_abs_error": 5.227014402160421, "enthalpy_of_reaction_pred": 57.809010495082475, "enthalpy_of_reaction_ref": 60.24143723657471, "enthalpy_of_reaction_abs_error": 2.432426741492236 }, "011614": { "activation_energy_pred": 88.70654162066057, "activation_energy_ref": 75.69029076871811, "activation_energy_abs_error": 13.01625085194246, "enthalpy_of_reaction_pred": 52.629395218973514, "enthalpy_of_reaction_ref": 53.634328290849226, "enthalpy_of_reaction_abs_error": 1.004933071875712 }, "008739": { "activation_energy_pred": 125.34668968280312, "activation_energy_ref": 122.6448800364742, "activation_energy_abs_error": 2.701809646328911, "enthalpy_of_reaction_pred": 53.30499721149681, "enthalpy_of_reaction_ref": 55.49971421540249, "enthalpy_of_reaction_abs_error": 2.19471700390568 }, "002203": { "activation_energy_pred": 87.65935853219707, "activation_energy_ref": 76.46984262228943, "activation_energy_abs_error": 11.189515909907641, "enthalpy_of_reaction_pred": 28.04874272365123, "enthalpy_of_reaction_ref": 25.796914412872866, "enthalpy_of_reaction_abs_error": 2.2518283107783645 }, "001486": { "activation_energy_pred": 90.09152570535662, "activation_energy_ref": 85.39755587800755, "activation_energy_abs_error": 4.693969827349065, "enthalpy_of_reaction_pred": 97.14030649419874, "enthalpy_of_reaction_ref": 75.22876189727685, "enthalpy_of_reaction_abs_error": 21.911544596921885 }, "000554": { "activation_energy_pred": 92.54621294492972, "activation_energy_ref": 73.88003048265819, "activation_energy_abs_error": 18.666182462271536, "enthalpy_of_reaction_pred": -0.7994623578269966, "enthalpy_of_reaction_ref": -2.606145269382978, "enthalpy_of_reaction_abs_error": 1.8066829115559813 }, "005026": { "activation_energy_pred": 108.47915993569768, "activation_energy_ref": 80.96023304804112, "activation_energy_abs_error": 27.518926887656562, "enthalpy_of_reaction_pred": 2.0268059776281007, "enthalpy_of_reaction_ref": 2.276698352274252, "enthalpy_of_reaction_abs_error": 0.24989237464615144 }, "001640": { "activation_energy_pred": 97.02770616210182, "activation_energy_ref": 68.58226267728605, "activation_energy_abs_error": 28.44544348481577, "enthalpy_of_reaction_pred": 17.63321200531209, "enthalpy_of_reaction_ref": 13.229617224395042, "enthalpy_of_reaction_abs_error": 4.403594780917047 }, "000792": { "activation_energy_pred": 82.82880428555654, "activation_energy_ref": 69.96612370249932, "activation_energy_abs_error": 12.862680583057227, "enthalpy_of_reaction_pred": -8.03966371124261, "enthalpy_of_reaction_ref": -5.225599637662526, "enthalpy_of_reaction_abs_error": 2.8140640735800844 }, "004332": { "activation_energy_pred": 123.68020476787933, "activation_energy_ref": 112.52560954081127, "activation_energy_abs_error": 11.154595227068057, "enthalpy_of_reaction_pred": 32.935597136383876, "enthalpy_of_reaction_ref": 34.94415908906376, "enthalpy_of_reaction_abs_error": 2.0085619526798837 }, "010500": { "activation_energy_pred": 65.42079294440919, "activation_energy_ref": 126.7775723793311, "activation_energy_abs_error": 61.35677943492192, "enthalpy_of_reaction_pred": 63.64170769738848, "enthalpy_of_reaction_ref": 66.89811164786806, "enthalpy_of_reaction_abs_error": 3.25640395047958 }, "006465": { "activation_energy_pred": 96.3633642027562, "activation_energy_ref": 62.7538841124624, "activation_energy_abs_error": 33.6094800902938, "enthalpy_of_reaction_pred": 29.68144753895467, "enthalpy_of_reaction_ref": 29.827478839550167, "enthalpy_of_reaction_abs_error": 0.14603130059549585 }, "003117": { "activation_energy_pred": 101.98212077407516, "activation_energy_ref": 83.81515939658857, "activation_energy_abs_error": 18.166961377486587, "enthalpy_of_reaction_pred": 32.001014380017295, "enthalpy_of_reaction_ref": 29.186256236193003, "enthalpy_of_reaction_abs_error": 2.8147581438242923 }, "010732": { "activation_energy_pred": 73.52801685489248, "activation_energy_ref": 66.36338072409853, "activation_energy_abs_error": 7.1646361307939515, "enthalpy_of_reaction_pred": 21.619263761327602, "enthalpy_of_reaction_ref": 24.3069845866994, "enthalpy_of_reaction_abs_error": 2.687720825371798 }, "007785": { "activation_energy_pred": 139.88339255563915, "activation_energy_ref": 124.79502667515771, "activation_energy_abs_error": 15.088365880481433, "enthalpy_of_reaction_pred": 27.21550026620389, "enthalpy_of_reaction_ref": 25.494530786119867, "enthalpy_of_reaction_abs_error": 1.7209694800840225 }, "006657": { "activation_energy_pred": 86.85989617434097, "activation_energy_ref": 66.42314466147218, "activation_energy_abs_error": 20.436751512868796, "enthalpy_of_reaction_pred": -2.5898076380835846, "enthalpy_of_reaction_ref": -0.05979217524873093, "enthalpy_of_reaction_abs_error": 2.5300154628348537 }, "003325": { "activation_energy_pred": 69.2829843350919, "activation_energy_ref": 130.2970557094668, "activation_energy_abs_error": 61.01407137437491, "enthalpy_of_reaction_pred": 42.258904633432394, "enthalpy_of_reaction_ref": 36.640827049530344, "enthalpy_of_reaction_abs_error": 5.61807758390205 }, "001472": { "activation_energy_pred": 67.58271932054777, "activation_energy_ref": 57.50046365498565, "activation_energy_abs_error": 10.082255665562116, "enthalpy_of_reaction_pred": 56.67174714099383, "enthalpy_of_reaction_ref": 41.80027897070977, "enthalpy_of_reaction_abs_error": 14.87146817028406 }, "004100": { "activation_energy_pred": 102.17354133861954, "activation_energy_ref": 42.23879242700059, "activation_energy_abs_error": 59.934748911618954, "enthalpy_of_reaction_pred": 11.124912810482783, "enthalpy_of_reaction_ref": 10.790647312620422, "enthalpy_of_reaction_abs_error": 0.33426549786236137 }, "006233": { "activation_energy_pred": 148.2608572631434, "activation_energy_ref": 127.55509919708129, "activation_energy_abs_error": 20.705758066062117, "enthalpy_of_reaction_pred": 95.21484081546078, "enthalpy_of_reaction_ref": 94.41981554348604, "enthalpy_of_reaction_abs_error": 0.7950252719747368 }, "011284": { "activation_energy_pred": 80.30655684671365, "activation_energy_ref": 84.29034676429, "activation_energy_abs_error": 3.9837899175763596, "enthalpy_of_reaction_pred": 90.08026567212073, "enthalpy_of_reaction_ref": 42.59292305595591, "enthalpy_of_reaction_abs_error": 47.487342616164824 }, "010356": { "activation_energy_pred": 131.9901092761138, "activation_energy_ref": 108.83411294347025, "activation_energy_abs_error": 23.155996332643554, "enthalpy_of_reaction_pred": 80.12639631537604, "enthalpy_of_reaction_ref": 62.68863072246313, "enthalpy_of_reaction_abs_error": 17.43776559291291 }, "002693": { "activation_energy_pred": 108.83948099837289, "activation_energy_ref": 100.45843468650128, "activation_energy_abs_error": 8.381046311871614, "enthalpy_of_reaction_pred": 18.871815658319974, "enthalpy_of_reaction_ref": 19.110829072917113, "enthalpy_of_reaction_abs_error": 0.23901341459713876 }, "003741": { "activation_energy_pred": 84.19126830383902, "activation_energy_ref": 50.37454746538424, "activation_energy_abs_error": 33.816720838454785, "enthalpy_of_reaction_pred": 16.95761001278879, "enthalpy_of_reaction_ref": 16.767208030010806, "enthalpy_of_reaction_abs_error": 0.1904019827779848 }, "001016": { "activation_energy_pred": 89.32584344714996, "activation_energy_ref": 58.26687100532581, "activation_energy_abs_error": 31.058972441824153, "enthalpy_of_reaction_pred": 17.160290610569064, "enthalpy_of_reaction_ref": 17.862978085729992, "enthalpy_of_reaction_abs_error": 0.7026874751609284 }, "004564": { "activation_energy_pred": 77.68296910903882, "activation_energy_ref": 68.90249731639051, "activation_energy_abs_error": 8.780471792648314, "enthalpy_of_reaction_pred": -31.80959381547291, "enthalpy_of_reaction_ref": -28.863182116823737, "enthalpy_of_reaction_abs_error": 2.9464116986491717 }, "001224": { "activation_energy_pred": 92.64755324379075, "activation_energy_ref": 84.39355374570005, "activation_energy_abs_error": 8.253999498090707, "enthalpy_of_reaction_pred": 19.581197750463616, "enthalpy_of_reaction_ref": 17.54297575057717, "enthalpy_of_reaction_abs_error": 2.0382219998864457 }, "004756": { "activation_energy_pred": 86.76981590868672, "activation_energy_ref": 60.95926054616575, "activation_energy_abs_error": 25.810555362520972, "enthalpy_of_reaction_pred": 60.500158432056196, "enthalpy_of_reaction_ref": 47.50899907606072, "enthalpy_of_reaction_abs_error": 12.991159355995478 }, "005684": { "activation_energy_pred": 79.7210351198446, "activation_energy_ref": 84.94471933023306, "activation_energy_abs_error": 5.2236842103884555, "enthalpy_of_reaction_pred": 26.82139910387923, "enthalpy_of_reaction_ref": 27.259824560693232, "enthalpy_of_reaction_abs_error": 0.43842545681400225 }, "009875": { "activation_energy_pred": 94.31403815874364, "activation_energy_ref": 83.41036321540014, "activation_energy_abs_error": 10.903674943343503, "enthalpy_of_reaction_pred": 81.63524076540489, "enthalpy_of_reaction_ref": 65.34580292683677, "enthalpy_of_reaction_abs_error": 16.28943783856812 }, "006001": { "activation_energy_pred": 90.98106832886697, "activation_energy_ref": 91.86878643726232, "activation_energy_abs_error": 0.8877181083953474, "enthalpy_of_reaction_pred": -10.483090917608934, "enthalpy_of_reaction_ref": -7.770057715970324, "enthalpy_of_reaction_abs_error": 2.713033201638609 }, "010164": { "activation_energy_pred": 87.78321889750077, "activation_energy_ref": 85.88223520465544, "activation_energy_abs_error": 1.9009836928453296, "enthalpy_of_reaction_pred": 6.305618597049033, "enthalpy_of_reaction_ref": 8.828595125873107, "enthalpy_of_reaction_abs_error": 2.522976528824074 }, "009049": { "activation_energy_pred": 142.70966089109425, "activation_energy_ref": 116.6135241270531, "activation_energy_abs_error": 26.096136764041148, "enthalpy_of_reaction_pred": 86.74729584227316, "enthalpy_of_reaction_ref": 85.95037827573833, "enthalpy_of_reaction_abs_error": 0.7969175665348303 }, "010958": { "activation_energy_pred": 107.84859807600151, "activation_energy_ref": 87.58797136697103, "activation_energy_abs_error": 20.260626709030475, "enthalpy_of_reaction_pred": 10.944752279174281, "enthalpy_of_reaction_ref": 11.126365245494526, "enthalpy_of_reaction_abs_error": 0.1816129663202446 }, "003573": { "activation_energy_pred": 97.82716851992882, "activation_energy_ref": 81.78422436787514, "activation_energy_abs_error": 16.04294415205368, "enthalpy_of_reaction_pred": -6.8461001910909545, "enthalpy_of_reaction_ref": -7.249477381381439, "enthalpy_of_reaction_abs_error": 0.4033771902904846 }, "010538": { "activation_energy_pred": 101.54297947892337, "activation_energy_ref": 102.29648604840622, "activation_energy_abs_error": 0.7535065694828518, "enthalpy_of_reaction_pred": 27.22676029941067, "enthalpy_of_reaction_ref": 23.503249648405472, "enthalpy_of_reaction_abs_error": 3.723510651005199 }, "003913": { "activation_energy_pred": 126.10111190780299, "activation_energy_ref": 95.4459486163687, "activation_energy_abs_error": 30.65516329143429, "enthalpy_of_reaction_pred": 68.08942081494024, "enthalpy_of_reaction_ref": 35.46004602947505, "enthalpy_of_reaction_abs_error": 32.62937478546519 }, "009415": { "activation_energy_pred": 86.45453497886774, "activation_energy_ref": 77.61335435003275, "activation_energy_abs_error": 8.84118062883499, "enthalpy_of_reaction_pred": 22.20478548819665, "enthalpy_of_reaction_ref": 19.705123570282012, "enthalpy_of_reaction_abs_error": 2.4996619179146364 }, "001678": { "activation_energy_pred": 86.7247757758305, "activation_energy_ref": 84.94625258681481, "activation_energy_abs_error": 1.7785231890156865, "enthalpy_of_reaction_pred": 22.497546351602068, "enthalpy_of_reaction_ref": 21.49715238501085, "enthalpy_of_reaction_abs_error": 1.0003939665912185 }, "000598": { "activation_energy_pred": 60.89425959435175, "activation_energy_ref": 47.0838886568672, "activation_energy_abs_error": 13.81037093748455, "enthalpy_of_reaction_pred": -4.6841738149523735, "enthalpy_of_reaction_ref": -5.203097023273585, "enthalpy_of_reaction_abs_error": 0.5189232083212119 }, "004904": { "activation_energy_pred": 112.10489062897977, "activation_energy_ref": 75.2771862995869, "activation_energy_abs_error": 36.82770432939287, "enthalpy_of_reaction_pred": 99.12207233899971, "enthalpy_of_reaction_ref": 68.32788578252075, "enthalpy_of_reaction_abs_error": 30.794186556478962 }, "004138": { "activation_energy_pred": 61.975222782435594, "activation_energy_ref": 41.780145706492476, "activation_energy_abs_error": 20.195077075943118, "enthalpy_of_reaction_pred": 25.627835583727574, "enthalpy_of_reaction_ref": 26.929978861357085, "enthalpy_of_reaction_abs_error": 1.3021432776295114 }, "009627": { "activation_energy_pred": 98.77301130953128, "activation_energy_ref": 75.64281290167128, "activation_energy_abs_error": 23.130198407860007, "enthalpy_of_reaction_pred": -0.29276086343452334, "enthalpy_of_reaction_ref": -0.7835037825861946, "enthalpy_of_reaction_abs_error": 0.49074291915167123 }, "001812": { "activation_energy_pred": 93.67221626581158, "activation_energy_ref": 116.80059912710567, "activation_energy_abs_error": 23.128382861294085, "enthalpy_of_reaction_pred": 35.638005106535275, "enthalpy_of_reaction_ref": 36.86409177471069, "enthalpy_of_reaction_abs_error": 1.2260866681754123 }, "009243": { "activation_energy_pred": 82.58108355494915, "activation_energy_ref": 84.22754260638612, "activation_energy_abs_error": 1.6464590514369775, "enthalpy_of_reaction_pred": 28.735604749410413, "enthalpy_of_reaction_ref": 29.72574769766652, "enthalpy_of_reaction_abs_error": 0.990142948256107 }, "003779": { "activation_energy_pred": 68.95644337203703, "activation_energy_ref": 43.69925321720075, "activation_energy_abs_error": 25.25719015483628, "enthalpy_of_reaction_pred": 21.045002067665337, "enthalpy_of_reaction_ref": 17.08127607102506, "enthalpy_of_reaction_abs_error": 3.963725996640278 }, "008391": { "activation_energy_pred": 68.79880290711299, "activation_energy_ref": 64.94889108807547, "activation_energy_abs_error": 3.8499118190375157, "enthalpy_of_reaction_pred": 12.566197061270941, "enthalpy_of_reaction_ref": 10.586448269867105, "enthalpy_of_reaction_abs_error": 1.9797487914038356 }, "006039": { "activation_energy_pred": 73.34785632352578, "activation_energy_ref": 58.552267825754825, "activation_energy_abs_error": 14.79558849777095, "enthalpy_of_reaction_pred": 41.23424161141156, "enthalpy_of_reaction_ref": 24.306079278787365, "enthalpy_of_reaction_abs_error": 16.928162332624197 }, "006805": { "activation_energy_pred": 119.10863128499477, "activation_energy_ref": 112.98755840436206, "activation_energy_abs_error": 6.12107288063271, "enthalpy_of_reaction_pred": 86.61217544376268, "enthalpy_of_reaction_ref": 67.89310462691355, "enthalpy_of_reaction_abs_error": 18.719070816849126 }, "002499": { "activation_energy_pred": 120.08825417415937, "activation_energy_ref": 108.48197308825911, "activation_energy_abs_error": 11.606281085900264, "enthalpy_of_reaction_pred": 85.3060115915141, "enthalpy_of_reaction_ref": 71.9092459998792, "enthalpy_of_reaction_abs_error": 13.396765591634903 }, "009071": { "activation_energy_pred": 165.92784936810494, "activation_energy_ref": 165.44414407591103, "activation_energy_abs_error": 0.48370529219391756, "enthalpy_of_reaction_pred": 98.52529057892389, "enthalpy_of_reaction_ref": 110.9323074471904, "enthalpy_of_reaction_abs_error": 12.40701686826651 }, "010960": { "activation_energy_pred": 117.44214637004188, "activation_energy_ref": 116.24766678971355, "activation_energy_abs_error": 1.1944795803283341, "enthalpy_of_reaction_pred": 50.35486851070891, "enthalpy_of_reaction_ref": 51.57954087483813, "enthalpy_of_reaction_abs_error": 1.2246723641292192 }, "000108": { "activation_energy_pred": 87.0287966725009, "activation_energy_ref": 72.77332281172858, "activation_energy_abs_error": 14.255473860772327, "enthalpy_of_reaction_pred": 38.407973275956465, "enthalpy_of_reaction_ref": 51.009218870080076, "enthalpy_of_reaction_abs_error": 12.601245594123611 }, "000934": { "activation_energy_pred": 102.60142260056455, "activation_energy_ref": 93.80821659453795, "activation_energy_abs_error": 8.793206006026594, "enthalpy_of_reaction_pred": 25.94311651357566, "enthalpy_of_reaction_ref": 24.514712805335876, "enthalpy_of_reaction_abs_error": 1.4284037082397845 }, "011248": { "activation_energy_pred": 71.52373094367795, "activation_energy_ref": 65.0615605355124, "activation_energy_abs_error": 6.462170408165548, "enthalpy_of_reaction_pred": 8.602665371698095, "enthalpy_of_reaction_ref": 11.222799266397487, "enthalpy_of_reaction_abs_error": 2.620133894699393 }, "008365": { "activation_energy_pred": 120.86519646560191, "activation_energy_ref": 99.23435275332304, "activation_energy_abs_error": 21.630843712278875, "enthalpy_of_reaction_pred": 108.3440395371872, "enthalpy_of_reaction_ref": 75.7908556216571, "enthalpy_of_reaction_abs_error": 32.5531839155301 }, "009085": { "activation_energy_pred": 154.44261549488874, "activation_energy_ref": 117.84382235715748, "activation_energy_abs_error": 36.59879313773126, "enthalpy_of_reaction_pred": 88.30118042510003, "enthalpy_of_reaction_ref": 80.08518755924888, "enthalpy_of_reaction_abs_error": 8.215992865851149 }, "011846": { "activation_energy_pred": 83.36928587956936, "activation_energy_ref": 88.09794879987021, "activation_energy_abs_error": 4.728662920300849, "enthalpy_of_reaction_pred": 6.868620257504517, "enthalpy_of_reaction_ref": 7.2559062156651635, "enthalpy_of_reaction_abs_error": 0.38728595816064626 }, "010994": { "activation_energy_pred": 92.71511344306055, "activation_energy_ref": 75.23492259680643, "activation_energy_abs_error": 17.480190846254118, "enthalpy_of_reaction_pred": 17.498091606830712, "enthalpy_of_reaction_ref": 18.746453787462087, "enthalpy_of_reaction_abs_error": 1.248362180631375 }, "008157": { "activation_energy_pred": 88.27866035871557, "activation_energy_ref": 71.32557065674337, "activation_energy_abs_error": 16.953089701972203, "enthalpy_of_reaction_pred": 51.90875309359399, "enthalpy_of_reaction_ref": 39.8688217602612, "enthalpy_of_reaction_abs_error": 12.039931333332788 }, "007923": { "activation_energy_pred": 58.19185162420035, "activation_energy_ref": 54.41132611816283, "activation_energy_abs_error": 3.7805255060375202, "enthalpy_of_reaction_pred": 48.50822306444752, "enthalpy_of_reaction_ref": 50.657376140676206, "enthalpy_of_reaction_abs_error": 2.1491530762286857 }, "005648": { "activation_energy_pred": 102.48882226846763, "activation_energy_ref": 71.5461603718577, "activation_energy_abs_error": 30.942661896609934, "enthalpy_of_reaction_pred": 83.61700661014766, "enthalpy_of_reaction_ref": 67.86642210930586, "enthalpy_of_reaction_abs_error": 15.750584500841796 }, "002835": { "activation_energy_pred": 94.51671875649481, "activation_energy_ref": 88.47141337145877, "activation_energy_abs_error": 6.045305385036045, "enthalpy_of_reaction_pred": 3.4230500955454772, "enthalpy_of_reaction_ref": 2.6673765120649477, "enthalpy_of_reaction_abs_error": 0.7556735834805295 }, "008533": { "activation_energy_pred": 83.48188621166628, "activation_energy_ref": 76.45954381168121, "activation_energy_abs_error": 7.022342399985064, "enthalpy_of_reaction_pred": 14.165121776954038, "enthalpy_of_reaction_ref": 15.552093520615017, "enthalpy_of_reaction_abs_error": 1.386971743660979 }, "002009": { "activation_energy_pred": 83.72960694224457, "activation_energy_ref": 59.13135827111546, "activation_energy_abs_error": 24.598248671129113, "enthalpy_of_reaction_pred": 60.19613753538579, "enthalpy_of_reaction_ref": 49.87315517751267, "enthalpy_of_reaction_abs_error": 10.322982357873116 }, "005822": { "activation_energy_pred": 131.9225490768731, "activation_energy_ref": 93.32171328619006, "activation_energy_abs_error": 38.60083579068305, "enthalpy_of_reaction_pred": 85.41861192361102, "enthalpy_of_reaction_ref": 51.182939904305385, "enthalpy_of_reaction_abs_error": 34.23567201930564 }, "007749": { "activation_energy_pred": 143.52038328215713, "activation_energy_ref": 125.47567977616563, "activation_energy_abs_error": 18.044703505991492, "enthalpy_of_reaction_pred": 79.15803345938912, "enthalpy_of_reaction_ref": 81.51694907914498, "enthalpy_of_reaction_abs_error": 2.3589156197558623 }, "008701": { "activation_energy_pred": 36.88786879274994, "activation_energy_ref": 29.505284739425406, "activation_energy_abs_error": 7.3825840533245355, "enthalpy_of_reaction_pred": 17.633212005341193, "enthalpy_of_reaction_ref": 18.817848926322768, "enthalpy_of_reaction_abs_error": 1.1846369209815748 }, "001223": { "activation_energy_pred": 129.2201411066926, "activation_energy_ref": 113.95512953423895, "activation_energy_abs_error": 15.265011572453659, "enthalpy_of_reaction_pred": 80.6443578429753, "enthalpy_of_reaction_ref": 62.024751764780376, "enthalpy_of_reaction_abs_error": 18.61960607819492 }, "004751": { "activation_energy_pred": 101.32903884796542, "activation_energy_ref": 87.43641051524901, "activation_energy_abs_error": 13.892628332716413, "enthalpy_of_reaction_pred": 13.084158588870196, "enthalpy_of_reaction_ref": 11.26182407917804, "enthalpy_of_reaction_abs_error": 1.8223345096921548 }, "005683": { "activation_energy_pred": 90.23790613707388, "activation_energy_ref": 94.6817278227245, "activation_energy_abs_error": 4.443821685650619, "enthalpy_of_reaction_pred": 20.324359942256706, "enthalpy_of_reaction_ref": 21.43305580865126, "enthalpy_of_reaction_abs_error": 1.1086958663945552 }, "006006": { "activation_energy_pred": 85.88027328517637, "activation_energy_ref": 82.58652682762477, "activation_energy_abs_error": 3.293746457551606, "enthalpy_of_reaction_pred": 63.18004633579403, "enthalpy_of_reaction_ref": 55.665926032321295, "enthalpy_of_reaction_abs_error": 7.514120303472737 }, "009872": { "activation_energy_pred": 103.3671048588003, "activation_energy_ref": 116.39211162153515, "activation_energy_abs_error": 13.025006762734847, "enthalpy_of_reaction_pred": -5.202135342551628, "enthalpy_of_reaction_ref": -3.099804005207261, "enthalpy_of_reaction_abs_error": 2.102331337344367 }, "010163": { "activation_energy_pred": 106.36227369238622, "activation_energy_ref": 79.95303049200447, "activation_energy_abs_error": 26.409243200381752, "enthalpy_of_reaction_pred": 71.63633127577486, "enthalpy_of_reaction_ref": 48.85533949141973, "enthalpy_of_reaction_abs_error": 22.780991784355137 }, "003574": { "activation_energy_pred": 111.40676857001381, "activation_energy_ref": 99.75953976027085, "activation_energy_abs_error": 11.647228809742955, "enthalpy_of_reaction_pred": 75.05938137130579, "enthalpy_of_reaction_ref": 37.397360162081895, "enthalpy_of_reaction_abs_error": 37.662021209223894 }, "011283": { "activation_energy_pred": 141.2683766403352, "activation_energy_ref": 130.09608815214597, "activation_energy_abs_error": 11.172288488189224, "enthalpy_of_reaction_pred": 84.36016880194074, "enthalpy_of_reaction_ref": 67.93293434608495, "enthalpy_of_reaction_abs_error": 16.427234455855796 }, "006234": { "activation_energy_pred": 143.16006221948192, "activation_energy_ref": 138.68146494455868, "activation_energy_abs_error": 4.4785972749232315, "enthalpy_of_reaction_pred": 36.68518819499877, "enthalpy_of_reaction_ref": 38.35510581175913, "enthalpy_of_reaction_abs_error": 1.6699176167603582 }, "010351": { "activation_energy_pred": 103.90758645281312, "activation_energy_ref": 74.77554489052272, "activation_energy_abs_error": 29.132041562290397, "enthalpy_of_reaction_pred": 56.00740518164821, "enthalpy_of_reaction_ref": 33.481049581518164, "enthalpy_of_reaction_abs_error": 22.526355600130046 }, "002694": { "activation_energy_pred": 141.0769560757908, "activation_energy_ref": 113.16483227154822, "activation_energy_abs_error": 27.912123804242583, "enthalpy_of_reaction_pred": 37.315750054694945, "enthalpy_of_reaction_ref": -2.1828217461297754, "enthalpy_of_reaction_abs_error": 39.49857180082472 }, "003746": { "activation_energy_pred": 94.56175888933649, "activation_energy_ref": 91.7220425363339, "activation_energy_abs_error": 2.8397163530025864, "enthalpy_of_reaction_pred": 103.79498612073075, "enthalpy_of_reaction_ref": 74.3282571577729, "enthalpy_of_reaction_abs_error": 29.46672896295786 }, "001011": { "activation_energy_pred": 96.76872539828764, "activation_energy_ref": 90.15453861127025, "activation_energy_abs_error": 6.614186787017388, "enthalpy_of_reaction_pred": 31.68573345016921, "enthalpy_of_reaction_ref": 32.60400829894934, "enthalpy_of_reaction_abs_error": 0.9182748487801291 }, "004563": { "activation_energy_pred": 62.121603214152856, "activation_energy_ref": 44.1583624749328, "activation_energy_abs_error": 17.963240739220055, "enthalpy_of_reaction_pred": -17.5656518060714, "enthalpy_of_reaction_ref": -14.220522920688381, "enthalpy_of_reaction_abs_error": 3.3451288853830192 }, "007782": { "activation_energy_pred": 153.1139315762266, "activation_energy_ref": 145.723025917192, "activation_energy_abs_error": 7.390905659034615, "enthalpy_of_reaction_pred": 97.74834828748135, "enthalpy_of_reaction_ref": 81.46056942571886, "enthalpy_of_reaction_abs_error": 16.28777886176249 }, "010735": { "activation_energy_pred": 126.3375726052036, "activation_energy_ref": 115.3810453643091, "activation_energy_abs_error": 10.956527240894502, "enthalpy_of_reaction_pred": 61.277100723498734, "enthalpy_of_reaction_ref": 44.50303126536892, "enthalpy_of_reaction_abs_error": 16.774069458129816 }, "006650": { "activation_energy_pred": 101.65557981102029, "activation_energy_ref": 85.56211452122079, "activation_energy_abs_error": 16.093465289799497, "enthalpy_of_reaction_pred": 71.34357041234034, "enthalpy_of_reaction_ref": 68.44498419165029, "enthalpy_of_reaction_abs_error": 2.8985862206900492 }, "003322": { "activation_energy_pred": 96.08186337252846, "activation_energy_ref": 61.822230619582115, "activation_energy_abs_error": 34.259632752946345, "enthalpy_of_reaction_pred": 21.56296359526459, "enthalpy_of_reaction_ref": 21.349721926031634, "enthalpy_of_reaction_abs_error": 0.21324166923295707 }, "009618": { "activation_energy_pred": 139.12897033063928, "activation_energy_ref": 111.2869629249617, "activation_energy_abs_error": 27.842007405677577, "enthalpy_of_reaction_pred": 96.40840433561243, "enthalpy_of_reaction_ref": 99.77735519289854, "enthalpy_of_reaction_abs_error": 3.3689508572861087 }, "001475": { "activation_energy_pred": 97.57944778935052, "activation_energy_ref": 80.36193165185978, "activation_energy_abs_error": 17.217516137490747, "enthalpy_of_reaction_pred": -3.287929697020445, "enthalpy_of_reaction_ref": -2.2118524040852208, "enthalpy_of_reaction_abs_error": 1.0760772929352242 }, "004107": { "activation_energy_pred": 120.5611755689315, "activation_energy_ref": 87.18295769093675, "activation_energy_abs_error": 33.37821787799476, "enthalpy_of_reaction_pred": 100.52957649010932, "enthalpy_of_reaction_ref": 85.06616267756908, "enthalpy_of_reaction_abs_error": 15.463413812540239 }, "001647": { "activation_energy_pred": 98.89687167480588, "activation_energy_ref": 69.8866156822478, "activation_energy_abs_error": 29.010255992558086, "enthalpy_of_reaction_pred": 62.459404210414505, "enthalpy_of_reaction_ref": 47.69746777464752, "enthalpy_of_reaction_abs_error": 14.761936435766984 }, "000795": { "activation_energy_pred": 171.22006497633993, "activation_energy_ref": 92.7066724478791, "activation_energy_abs_error": 78.51339252846083, "enthalpy_of_reaction_pred": 150.07372260978445, "enthalpy_of_reaction_ref": 90.14879413871677, "enthalpy_of_reaction_abs_error": 59.92492847106769 }, "004335": { "activation_energy_pred": 109.9429642528412, "activation_energy_ref": 95.82328981583123, "activation_energy_abs_error": 14.119674437009962, "enthalpy_of_reaction_pred": 75.94892399481614, "enthalpy_of_reaction_ref": 63.097504083561944, "enthalpy_of_reaction_abs_error": 12.851419911254197 }, "010507": { "activation_energy_pred": 101.3402988811722, "activation_energy_ref": 87.00460475846194, "activation_energy_abs_error": 14.335694122710265, "enthalpy_of_reaction_pred": 83.79716714151436, "enthalpy_of_reaction_ref": 50.89737215032801, "enthalpy_of_reaction_abs_error": 32.899794991186354 }, "006462": { "activation_energy_pred": 124.67108769025072, "activation_energy_ref": 112.167967431742, "activation_energy_abs_error": 12.503120258508716, "enthalpy_of_reaction_pred": 32.406375575548736, "enthalpy_of_reaction_ref": 34.79943520386587, "enthalpy_of_reaction_abs_error": 2.3930596283171326 }, "003110": { "activation_energy_pred": 111.50810886890395, "activation_energy_ref": 82.42292143395753, "activation_energy_abs_error": 29.08518743494642, "enthalpy_of_reaction_pred": 89.24702321467339, "enthalpy_of_reaction_ref": 59.51121954852715, "enthalpy_of_reaction_abs_error": 29.73580366614624 }, "007776": { "activation_energy_pred": 132.1702698074805, "activation_energy_ref": 98.53287236264441, "activation_energy_abs_error": 33.6373974448361, "enthalpy_of_reaction_pred": 26.055716845672578, "enthalpy_of_reaction_ref": 26.84283756511286, "enthalpy_of_reaction_abs_error": 0.7871207194402814 }, "011613": { "activation_energy_pred": 94.78695955351577, "activation_energy_ref": 56.83228807745036, "activation_energy_abs_error": 37.954671476065414, "enthalpy_of_reaction_pred": 52.584355086117284, "enthalpy_of_reaction_ref": 22.344168218871346, "enthalpy_of_reaction_abs_error": 30.24018686724594 }, "002204": { "activation_energy_pred": 74.50763974408619, "activation_energy_ref": 69.41976207934204, "activation_energy_abs_error": 5.0878776647441555, "enthalpy_of_reaction_pred": 12.926518123946153, "enthalpy_of_reaction_ref": 15.555348851397866, "enthalpy_of_reaction_abs_error": 2.6288307274517138 }, "001481": { "activation_energy_pred": 154.56647586019244, "activation_energy_ref": 128.64813764137216, "activation_energy_abs_error": 25.91833821882028, "enthalpy_of_reaction_pred": 90.38428656879114, "enthalpy_of_reaction_ref": 65.62420715842745, "enthalpy_of_reaction_abs_error": 24.760079410363687 }, "000553": { "activation_energy_pred": 104.56066837895196, "activation_energy_ref": 83.27758673357312, "activation_energy_abs_error": 21.283081645378843, "enthalpy_of_reaction_pred": -1.0246630220208317, "enthalpy_of_reaction_ref": -1.7255375367822126, "enthalpy_of_reaction_abs_error": 0.7008745147613809 }, "005021": { "activation_energy_pred": 86.58965537734912, "activation_energy_ref": 112.83569189280388, "activation_energy_abs_error": 26.24603651545476, "enthalpy_of_reaction_pred": 34.25302102183923, "enthalpy_of_reaction_ref": 35.21166141072172, "enthalpy_of_reaction_abs_error": 0.9586403888824861 }, "000761": { "activation_energy_pred": 117.62230690140859, "activation_energy_ref": 108.10305891081225, "activation_energy_abs_error": 9.519247990596341, "enthalpy_of_reaction_pred": 52.933416115585715, "enthalpy_of_reaction_ref": 55.629356287478004, "enthalpy_of_reaction_abs_error": 2.695940171892289 }, "005213": { "activation_energy_pred": 91.91565108523355, "activation_energy_ref": 76.26659990393091, "activation_energy_abs_error": 15.649051181302639, "enthalpy_of_reaction_pred": 61.502301387663465, "enthalpy_of_reaction_ref": 34.582670974574285, "enthalpy_of_reaction_abs_error": 26.91963041308918 }, "007544": { "activation_energy_pred": 91.25130912588793, "activation_energy_ref": 89.52619231349672, "activation_energy_abs_error": 1.7251168123912066, "enthalpy_of_reaction_pred": 87.06257677212125, "enthalpy_of_reaction_ref": 69.75837728602346, "enthalpy_of_reaction_abs_error": 17.304199486097787 }, "006496": { "activation_energy_pred": 112.46521169165499, "activation_energy_ref": 90.13181793733384, "activation_energy_abs_error": 22.33339375432115, "enthalpy_of_reaction_pred": 86.9049363071972, "enthalpy_of_reaction_ref": 65.3678919498052, "enthalpy_of_reaction_abs_error": 21.537044357392006 }, "011421": { "activation_energy_pred": 104.17782724983408, "activation_energy_ref": 95.13202728703618, "activation_energy_abs_error": 9.0457999627979, "enthalpy_of_reaction_pred": 106.09203289536526, "enthalpy_of_reaction_ref": 80.10457992303418, "enthalpy_of_reaction_abs_error": 25.987452972331084 }, "002036": { "activation_energy_pred": 115.98960208607605, "activation_energy_ref": 91.90375333465636, "activation_energy_abs_error": 24.08584875141969, "enthalpy_of_reaction_pred": 84.78805006388575, "enthalpy_of_reaction_ref": 63.86818332999246, "enthalpy_of_reaction_abs_error": 20.919866733893286 }, "000305": { "activation_energy_pred": 123.35366380479536, "activation_energy_ref": 123.26969991927035, "activation_energy_abs_error": 0.08396388552500866, "enthalpy_of_reaction_pred": 48.800983927882044, "enthalpy_of_reaction_ref": 43.181834526214516, "enthalpy_of_reaction_abs_error": 5.619149401667528 }, "005677": { "activation_energy_pred": 103.26576455988106, "activation_energy_ref": 104.3711958854692, "activation_energy_abs_error": 1.1054313255881425, "enthalpy_of_reaction_pred": 43.9141295151494, "enthalpy_of_reaction_ref": 45.521214860258624, "enthalpy_of_reaction_abs_error": 1.6070853451092262 }, "011045": { "activation_energy_pred": 101.63305974460673, "activation_energy_ref": 97.06083954518544, "activation_energy_abs_error": 4.572220199421281, "enthalpy_of_reaction_pred": 99.08829223937937, "enthalpy_of_reaction_ref": 90.1267706277722, "enthalpy_of_reaction_abs_error": 8.961521611607168 }, "009886": { "activation_energy_pred": 125.18904921784997, "activation_energy_ref": 101.60058252251474, "activation_energy_abs_error": 23.588466695335228, "enthalpy_of_reaction_pred": 6.260578464221908, "enthalpy_of_reaction_ref": 2.308247895882232, "enthalpy_of_reaction_abs_error": 3.9523305683396757 }, "008954": { "activation_energy_pred": 104.69578877746244, "activation_energy_ref": 86.3977529812546, "activation_energy_abs_error": 18.29803579620784, "enthalpy_of_reaction_pred": -4.188732353766682, "enthalpy_of_reaction_ref": -6.025791469350224, "enthalpy_of_reaction_abs_error": 1.8370591155835427 }, "010197": { "activation_energy_pred": 86.27437444750103, "activation_energy_ref": 68.03712814883329, "activation_energy_abs_error": 18.237246298667742, "enthalpy_of_reaction_pred": 26.95651950238971, "enthalpy_of_reaction_ref": 25.734767320100218, "enthalpy_of_reaction_abs_error": 1.2217521822894923 }, "007120": { "activation_energy_pred": 103.7949861207453, "activation_energy_ref": 73.14508865246898, "activation_energy_abs_error": 30.649897468276322, "enthalpy_of_reaction_pred": 73.55053692130605, "enthalpy_of_reaction_ref": 72.14838131752913, "enthalpy_of_reaction_abs_error": 1.4021556037769187 }, "011879": { "activation_energy_pred": 127.91397725444403, "activation_energy_ref": 136.4360874716076, "activation_energy_abs_error": 8.522110217163572, "enthalpy_of_reaction_pred": 102.80410319834482, "enthalpy_of_reaction_ref": 99.9987197566079, "enthalpy_of_reaction_abs_error": 2.8053834417369217 }, "002452": { "activation_energy_pred": 106.71133472188376, "activation_energy_ref": 70.69599513080902, "activation_energy_abs_error": 36.015339591074735, "enthalpy_of_reaction_pred": 71.737671574665, "enthalpy_of_reaction_ref": 54.01334148927708, "enthalpy_of_reaction_abs_error": 17.72433008538792 }, "003580": { "activation_energy_pred": 151.17720586425276, "activation_energy_ref": 128.33938981371466, "activation_energy_abs_error": 22.837816050538095, "enthalpy_of_reaction_pred": 33.397258497949224, "enthalpy_of_reaction_ref": 35.59412879770389, "enthalpy_of_reaction_abs_error": 2.1968702997546643 }, "008168": { "activation_energy_pred": 81.52264043330797, "activation_energy_ref": 62.479489038698375, "activation_energy_abs_error": 19.043151394609595, "enthalpy_of_reaction_pred": -39.1849155673699, "enthalpy_of_reaction_ref": -40.65095719569945, "enthalpy_of_reaction_abs_error": 1.466041628329549 }, "011277": { "activation_energy_pred": 113.29845414913143, "activation_energy_ref": 91.40336029283935, "activation_energy_abs_error": 21.89509385629208, "enthalpy_of_reaction_pred": 31.82085384867969, "enthalpy_of_reaction_ref": 29.944972893426893, "enthalpy_of_reaction_abs_error": 1.8758809552527964 }, "007312": { "activation_energy_pred": 70.46528782203677, "activation_energy_ref": 56.12762514708447, "activation_energy_abs_error": 14.337662674952298, "enthalpy_of_reaction_pred": 28.57796428448637, "enthalpy_of_reaction_ref": 29.83062718002475, "enthalpy_of_reaction_abs_error": 1.2526628955383785 }, "002660": { "activation_energy_pred": 120.45983527009957, "activation_energy_ref": 87.91056876746006, "activation_energy_abs_error": 32.54926650263951, "enthalpy_of_reaction_pred": 98.4577303796832, "enthalpy_of_reaction_ref": 77.9646309404634, "enthalpy_of_reaction_abs_error": 20.493099439219804 }, "009288": { "activation_energy_pred": 92.64755324379075, "activation_energy_ref": 105.95569810032612, "activation_energy_abs_error": 13.308144856535364, "enthalpy_of_reaction_pred": 21.912024624762125, "enthalpy_of_reaction_ref": 20.25599824139499, "enthalpy_of_reaction_abs_error": 1.6560263833671343 }, "000137": { "activation_energy_pred": 95.80036254230072, "activation_energy_ref": 90.76176745886914, "activation_energy_abs_error": 5.038595083431574, "enthalpy_of_reaction_pred": 8.354944641090697, "enthalpy_of_reaction_ref": 6.39728641428519, "enthalpy_of_reaction_abs_error": 1.9576582268055063 }, "004597": { "activation_energy_pred": 88.0084195616655, "activation_energy_ref": 68.2396390029171, "activation_energy_abs_error": 19.768780558748404, "enthalpy_of_reaction_pred": 68.9677034052147, "enthalpy_of_reaction_ref": 51.075952178420266, "enthalpy_of_reaction_abs_error": 17.89175122679444 }, "005445": { "activation_energy_pred": 92.28723218111554, "activation_energy_ref": 87.42000396695221, "activation_energy_abs_error": 4.867228214163333, "enthalpy_of_reaction_pred": 100.19177549384767, "enthalpy_of_reaction_ref": 64.96424618159654, "enthalpy_of_reaction_abs_error": 35.227529312251136 }, "010358": { "activation_energy_pred": 108.65932046703529, "activation_energy_ref": 114.1412825974403, "activation_energy_abs_error": 5.481962130405009, "enthalpy_of_reaction_pred": 63.461547166021774, "enthalpy_of_reaction_ref": 63.88653314963449, "enthalpy_of_reaction_abs_error": 0.42498598361271434 }, "009275": { "activation_energy_pred": 91.07114859455032, "activation_energy_ref": 75.02490032912465, "activation_energy_abs_error": 16.046248265425675, "enthalpy_of_reaction_pred": 6.868620257504517, "enthalpy_of_reaction_ref": 9.894871296157362, "enthalpy_of_reaction_abs_error": 3.0262510386528447 }, "001018": { "activation_energy_pred": 106.67755462226341, "activation_energy_ref": 93.58540154265938, "activation_energy_abs_error": 13.092153079604032, "enthalpy_of_reaction_pred": 97.29794695915189, "enthalpy_of_reaction_ref": 60.273097159166355, "enthalpy_of_reaction_abs_error": 37.02484979998553 }, "001824": { "activation_energy_pred": 124.70486778990016, "activation_energy_ref": 119.12345337227453, "activation_energy_abs_error": 5.581414417625638, "enthalpy_of_reaction_pred": 45.479274131241255, "enthalpy_of_reaction_ref": 44.90896499573137, "enthalpy_of_reaction_abs_error": 0.5703091355098877 }, "004758": { "activation_energy_pred": 66.54679626529105, "activation_energy_ref": 60.608794446947286, "activation_energy_abs_error": 5.938001818343764, "enthalpy_of_reaction_pred": 16.034287289628992, "enthalpy_of_reaction_ref": 18.526938117545797, "enthalpy_of_reaction_abs_error": 2.4926508279168047 }, "010956": { "activation_energy_pred": 95.44004147965461, "activation_energy_ref": 79.74022139213048, "activation_energy_abs_error": 15.699820087524131, "enthalpy_of_reaction_pred": 41.572042607702315, "enthalpy_of_reaction_ref": 44.150678684498416, "enthalpy_of_reaction_abs_error": 2.5786360767961014 }, "008195": { "activation_energy_pred": 91.74675058707362, "activation_energy_ref": 94.16382425517077, "activation_energy_abs_error": 2.417073668097146, "enthalpy_of_reaction_pred": 75.08190143774846, "enthalpy_of_reaction_ref": 91.67078530535218, "enthalpy_of_reaction_abs_error": 16.588883867603727 }, "006833": { "activation_energy_pred": 132.89091193283093, "activation_energy_ref": 113.6893974794948, "activation_energy_abs_error": 19.20151445333613, "enthalpy_of_reaction_pred": 72.76233459668583, "enthalpy_of_reaction_ref": 66.84396668107365, "enthalpy_of_reaction_abs_error": 5.91836791561218 }, "009047": { "activation_energy_pred": 125.86465121040237, "activation_energy_ref": 102.34053815316292, "activation_energy_abs_error": 23.524113057239447, "enthalpy_of_reaction_pred": 19.614977850113064, "enthalpy_of_reaction_ref": 16.645466741232667, "enthalpy_of_reaction_abs_error": 2.969511108880397 }, "011884": { "activation_energy_pred": 111.87968996481504, "activation_energy_ref": 106.5734540465055, "activation_energy_abs_error": 5.30623591830954, "enthalpy_of_reaction_pred": 54.2958801338973, "enthalpy_of_reaction_ref": 56.54622910899343, "enthalpy_of_reaction_abs_error": 2.2503489750961307 }, "003925": { "activation_energy_pred": 96.79124546473031, "activation_energy_ref": 71.21553373691859, "activation_energy_abs_error": 25.575711727811722, "enthalpy_of_reaction_pred": -7.859503179875901, "enthalpy_of_reaction_ref": -7.103505693608895, "enthalpy_of_reaction_abs_error": 0.755997486267006 }, "009423": { "activation_energy_pred": 88.72906168707414, "activation_energy_ref": 99.20873405245948, "activation_energy_abs_error": 10.47967236538534, "enthalpy_of_reaction_pred": -6.170498198538553, "enthalpy_of_reaction_ref": -3.358846934745088, "enthalpy_of_reaction_abs_error": 2.8116512637934648 }, "003119": { "activation_energy_pred": 107.85985810917919, "activation_energy_ref": 96.63843883728259, "activation_energy_abs_error": 11.221419271896593, "enthalpy_of_reaction_pred": 16.28200802023639, "enthalpy_of_reaction_ref": 16.444297251320677, "enthalpy_of_reaction_abs_error": 0.16228923108428717 }, "006659": { "activation_energy_pred": 121.63087872380856, "activation_energy_ref": 125.82561544163036, "activation_energy_abs_error": 4.194736717821797, "enthalpy_of_reaction_pred": 95.2598809482879, "enthalpy_of_reaction_ref": 85.88764534014626, "enthalpy_of_reaction_abs_error": 9.372235608141636 }, "009611": { "activation_energy_pred": 42.923246592778014, "activation_energy_ref": 67.50575553023373, "activation_energy_abs_error": 24.582508937455714, "enthalpy_of_reaction_pred": 12.90399805753259, "enthalpy_of_reaction_ref": 15.697236205654917, "enthalpy_of_reaction_abs_error": 2.7932381481223274 }, "004932": { "activation_energy_pred": 70.21756709142937, "activation_energy_ref": 73.4713236624957, "activation_energy_abs_error": 3.253756571066333, "enthalpy_of_reaction_pred": 11.327593408263056, "enthalpy_of_reaction_ref": 14.183339785435237, "enthalpy_of_reaction_abs_error": 2.8557463771721814 }, "000768": { "activation_energy_pred": 108.2201791718544, "activation_energy_ref": 95.63197467161808, "activation_energy_abs_error": 12.588204500236316, "enthalpy_of_reaction_pred": 92.65881327699753, "enthalpy_of_reaction_ref": 89.47230983400368, "enthalpy_of_reaction_abs_error": 3.1865034429938532 }, "002803": { "activation_energy_pred": 93.14299470500555, "activation_energy_ref": 74.47482516776654, "activation_energy_abs_error": 18.66816953723901, "enthalpy_of_reaction_pred": 21.866984491905896, "enthalpy_of_reaction_ref": 21.59139708816656, "enthalpy_of_reaction_abs_error": 0.2755874037393369 }, "011428": { "activation_energy_pred": 152.2581690523366, "activation_energy_ref": 128.63240089660394, "activation_energy_abs_error": 23.625768155732658, "enthalpy_of_reaction_pred": 99.87649456399959, "enthalpy_of_reaction_ref": 94.14382038341137, "enthalpy_of_reaction_abs_error": 5.732674180588219 }, "008505": { "activation_energy_pred": 115.5279407245107, "activation_energy_ref": 116.22954168127035, "activation_energy_abs_error": 0.7016009567596484, "enthalpy_of_reaction_pred": -3.6482507597247604, "enthalpy_of_reaction_ref": -5.318239610933233, "enthalpy_of_reaction_abs_error": 1.6699888512084726 }, "008737": { "activation_energy_pred": 63.97950869362103, "activation_energy_ref": 47.68796445775661, "activation_energy_abs_error": 16.29154423586442, "enthalpy_of_reaction_pred": 12.813917791849235, "enthalpy_of_reaction_ref": 14.878797842393396, "enthalpy_of_reaction_abs_error": 2.0648800505441613 }, "005814": { "activation_energy_pred": 90.8346878971497, "activation_energy_ref": 81.70189675941947, "activation_energy_abs_error": 9.132791137730237, "enthalpy_of_reaction_pred": 79.38323412358295, "enthalpy_of_reaction_ref": 66.52411814848892, "enthalpy_of_reaction_abs_error": 12.859115975094028 }, "001488": { "activation_energy_pred": 79.76607525270083, "activation_energy_ref": 87.18498900177656, "activation_energy_abs_error": 7.4189137490757275, "enthalpy_of_reaction_pred": -5.61875657128985, "enthalpy_of_reaction_ref": -5.292630259995349, "enthalpy_of_reaction_abs_error": 0.32612631129450165 }, "005028": { "activation_energy_pred": 84.54032933330745, "activation_energy_ref": 88.918163893366, "activation_energy_abs_error": 4.377834560058545, "enthalpy_of_reaction_pred": 19.66001798294019, "enthalpy_of_reaction_ref": 20.73877709294902, "enthalpy_of_reaction_abs_error": 1.078759110008832 }, "008353": { "activation_energy_pred": 96.47596453485312, "activation_energy_ref": 70.2802931490587, "activation_energy_abs_error": 26.195671385794412, "enthalpy_of_reaction_pred": 8.03966371124261, "enthalpy_of_reaction_ref": 3.0765208946249913, "enthalpy_of_reaction_abs_error": 4.963142816617619 }, "009281": { "activation_energy_pred": 95.05720035053673, "activation_energy_ref": 71.2459261531767, "activation_energy_abs_error": 23.811274197360035, "enthalpy_of_reaction_pred": 1.8466454462904949, "enthalpy_of_reaction_ref": 0.9363438750442583, "enthalpy_of_reaction_abs_error": 0.9103015712462366 }, "002669": { "activation_energy_pred": 120.5048754029267, "activation_energy_ref": 100.51035952486563, "activation_energy_abs_error": 19.994515878061065, "enthalpy_of_reaction_pred": 21.39406309716287, "enthalpy_of_reaction_ref": 23.22493232684792, "enthalpy_of_reaction_abs_error": 1.8308692296850495 }, "000902": { "activation_energy_pred": 102.88292343080684, "activation_energy_ref": 80.72101740915969, "activation_energy_abs_error": 22.161906021647155, "enthalpy_of_reaction_pred": 71.65885134218843, "enthalpy_of_reaction_ref": 47.91350227316434, "enthalpy_of_reaction_abs_error": 23.745349069024087 }, "007129": { "activation_energy_pred": 108.95208133046981, "activation_energy_ref": 71.84420627678628, "activation_energy_abs_error": 37.10787505368353, "enthalpy_of_reaction_pred": 86.45453497883864, "enthalpy_of_reaction_ref": 63.556878903356846, "enthalpy_of_reaction_abs_error": 22.89765607548179 }, "008161": { "activation_energy_pred": 92.96283417366794, "activation_energy_ref": 62.41469027928542, "activation_energy_abs_error": 30.54814389438252, "enthalpy_of_reaction_pred": -6.778539991821162, "enthalpy_of_reaction_ref": -5.738869549939409, "enthalpy_of_reaction_abs_error": 1.0396704418817535 }, "003589": { "activation_energy_pred": 95.99178310687421, "activation_energy_ref": 88.67111273217597, "activation_energy_abs_error": 7.3206703746982384, "enthalpy_of_reaction_pred": 71.63633127577486, "enthalpy_of_reaction_ref": 47.551208562013926, "enthalpy_of_reaction_abs_error": 24.08512271376094 }, "007915": { "activation_energy_pred": 71.4336506780237, "activation_energy_ref": 45.56266374205006, "activation_energy_abs_error": 25.870986935973633, "enthalpy_of_reaction_pred": 49.994547448062804, "enthalpy_of_reaction_ref": 14.164955892047146, "enthalpy_of_reaction_abs_error": 35.82959155601566 }, "011870": { "activation_energy_pred": 88.90922221841174, "activation_energy_ref": 67.6707420721068, "activation_energy_abs_error": 21.238480146304937, "enthalpy_of_reaction_pred": -21.88950455831946, "enthalpy_of_reaction_ref": -21.97132149306708, "enthalpy_of_reaction_abs_error": 0.08181693474762142 }, "000591": { "activation_energy_pred": 90.12530580497696, "activation_energy_ref": 90.53809999814257, "activation_energy_abs_error": 0.4127941931656096, "enthalpy_of_reaction_pred": 93.07543450576486, "enthalpy_of_reaction_ref": 67.13094262903905, "enthalpy_of_reaction_abs_error": 25.944491876725806 }, "001443": { "activation_energy_pred": 97.51188759008073, "activation_energy_ref": 96.41305733451736, "activation_energy_abs_error": 1.0988302555633709, "enthalpy_of_reaction_pred": 0.8557625238609035, "enthalpy_of_reaction_ref": 2.198126450559357, "enthalpy_of_reaction_abs_error": 1.3423639266984537 }, "004131": { "activation_energy_pred": 75.28458203549962, "activation_energy_ref": 69.96478817414027, "activation_energy_abs_error": 5.319793861359358, "enthalpy_of_reaction_pred": 14.05252144485712, "enthalpy_of_reaction_ref": 15.02708780116518, "enthalpy_of_reaction_abs_error": 0.9745663563080598 }, "006666": { "activation_energy_pred": 97.12904646096285, "activation_energy_ref": 87.36467790187453, "activation_energy_abs_error": 9.764368559088325, "enthalpy_of_reaction_pred": 75.39718236756744, "enthalpy_of_reaction_ref": 53.71033154532779, "enthalpy_of_reaction_abs_error": 21.68685082223965 }, "010703": { "activation_energy_pred": 106.65503455582075, "activation_energy_ref": 96.64353810454486, "activation_energy_abs_error": 10.011496451275889, "enthalpy_of_reaction_pred": 37.69859118381282, "enthalpy_of_reaction_ref": 36.01224342774367, "enthalpy_of_reaction_abs_error": 1.6863477560691535 }, "003314": { "activation_energy_pred": 109.39122262559249, "activation_energy_ref": 55.706543903273996, "activation_energy_abs_error": 53.684678722318495, "enthalpy_of_reaction_pred": 61.4797813212208, "enthalpy_of_reaction_ref": 21.24598915441311, "enthalpy_of_reaction_abs_error": 40.23379216680769 }, "006454": { "activation_energy_pred": 110.1231247841788, "activation_energy_ref": 99.92932436492993, "activation_energy_abs_error": 10.193800419248873, "enthalpy_of_reaction_pred": 19.817658447864233, "enthalpy_of_reaction_ref": 19.63315576632158, "enthalpy_of_reaction_abs_error": 0.1845026815426536 }, "010531": { "activation_energy_pred": 86.09421391613432, "activation_energy_ref": 64.26556743230321, "activation_energy_abs_error": 21.828646483831108, "enthalpy_of_reaction_pred": 43.37364792113658, "enthalpy_of_reaction_ref": 43.863780422194395, "enthalpy_of_reaction_abs_error": 0.4901325010578148 }, "007586": { "activation_energy_pred": 106.76763488791767, "activation_energy_ref": 90.3567650152545, "activation_energy_abs_error": 16.41086987266317, "enthalpy_of_reaction_pred": 86.81485604154295, "enthalpy_of_reaction_ref": 65.57526104472345, "enthalpy_of_reaction_abs_error": 21.239594996819505 }, "003126": { "activation_energy_pred": 112.72419245549827, "activation_energy_ref": 76.06403382902499, "activation_energy_abs_error": 36.660158626473276, "enthalpy_of_reaction_pred": 42.91198655957123, "enthalpy_of_reaction_ref": 43.843584469752386, "enthalpy_of_reaction_abs_error": 0.9315979101811536 }, "001671": { "activation_energy_pred": 65.74733390746405, "activation_energy_ref": 60.446956245432375, "activation_energy_abs_error": 5.3003776620316785, "enthalpy_of_reaction_pred": 17.194070710160304, "enthalpy_of_reaction_ref": 16.91805195217603, "enthalpy_of_reaction_abs_error": 0.276018757984275 }, "004303": { "activation_energy_pred": 55.12912259134464, "activation_energy_ref": 51.55211011497886, "activation_energy_abs_error": 3.5770124763657805, "enthalpy_of_reaction_pred": 13.984961245587328, "enthalpy_of_reaction_ref": 13.123727640049765, "enthalpy_of_reaction_abs_error": 0.8612336055375636 }, "008996": { "activation_energy_pred": 71.70389147504466, "activation_energy_ref": 61.6071256508003, "activation_energy_abs_error": 10.096765824244358, "enthalpy_of_reaction_pred": 13.82732078069239, "enthalpy_of_reaction_ref": 11.237179147516144, "enthalpy_of_reaction_abs_error": 2.590141633176245 }, "010155": { "activation_energy_pred": 38.23907277782564, "activation_energy_ref": 53.229844860266894, "activation_energy_abs_error": 14.990772082441254, "enthalpy_of_reaction_pred": -0.1801605313376058, "enthalpy_of_reaction_ref": 3.21905376779614, "enthalpy_of_reaction_abs_error": 3.399214299133746 }, "006030": { "activation_energy_pred": 129.25392120631295, "activation_energy_ref": 131.6609753628436, "activation_energy_abs_error": 2.4070541565306485, "enthalpy_of_reaction_pred": 85.75641291987267, "enthalpy_of_reaction_ref": 77.42169018511777, "enthalpy_of_reaction_abs_error": 8.334722734754905 }, "011087": { "activation_energy_pred": 153.87961383446236, "activation_energy_ref": 126.67495908463025, "activation_energy_abs_error": 27.204654749832116, "enthalpy_of_reaction_pred": 100.93493768564076, "enthalpy_of_reaction_ref": 74.88190297342953, "enthalpy_of_reaction_abs_error": 26.05303471221123 }, "009844": { "activation_energy_pred": 79.45079432282364, "activation_energy_ref": 65.16339044744382, "activation_energy_abs_error": 14.287403875379823, "enthalpy_of_reaction_pred": 62.42562411079416, "enthalpy_of_reaction_ref": 50.97332200370147, "enthalpy_of_reaction_abs_error": 11.452302107092692 }, "003542": { "activation_energy_pred": 137.38366518323892, "activation_energy_ref": 112.28949906970956, "activation_energy_abs_error": 25.094166113529354, "enthalpy_of_reaction_pred": 28.769384849030757, "enthalpy_of_reaction_ref": 27.332067339273635, "enthalpy_of_reaction_abs_error": 1.437317509757122 }, "010969": { "activation_energy_pred": 117.46466643648455, "activation_energy_ref": 116.24720193073153, "activation_energy_abs_error": 1.2174645057530142, "enthalpy_of_reaction_pred": 109.60516325657954, "enthalpy_of_reaction_ref": 77.53969289807719, "enthalpy_of_reaction_abs_error": 32.06547035850235 }, "009078": { "activation_energy_pred": 117.48718650289811, "activation_energy_ref": 105.7650119716418, "activation_energy_abs_error": 11.722174531256314, "enthalpy_of_reaction_pred": 51.75111262864084, "enthalpy_of_reaction_ref": 47.39585046246066, "enthalpy_of_reaction_abs_error": 4.355262166180182 }, "002490": { "activation_energy_pred": 55.03904232569039, "activation_energy_ref": 49.92037532644463, "activation_energy_abs_error": 5.118666999245761, "enthalpy_of_reaction_pred": 12.228396065009292, "enthalpy_of_reaction_ref": 11.324204040662153, "enthalpy_of_reaction_abs_error": 0.9041920243471395 }, "001215": { "activation_energy_pred": 83.84220727434149, "activation_energy_ref": 78.37638921354664, "activation_energy_abs_error": 5.465818060794845, "enthalpy_of_reaction_pred": -6.924920423567528, "enthalpy_of_reaction_ref": -7.728285164834233, "enthalpy_of_reaction_abs_error": 0.8033647412667051 }, "004767": { "activation_energy_pred": 102.48882226849673, "activation_energy_ref": 82.62442482163897, "activation_energy_abs_error": 19.864397446857765, "enthalpy_of_reaction_pred": 88.43630082363961, "enthalpy_of_reaction_ref": 48.560784547094954, "enthalpy_of_reaction_abs_error": 39.87551627654466 }, "001027": { "activation_energy_pred": 99.11081230579293, "activation_energy_ref": 134.2695289507392, "activation_energy_abs_error": 35.15871664494625, "enthalpy_of_reaction_pred": 85.5537323221215, "enthalpy_of_reaction_ref": 83.11926296152524, "enthalpy_of_reaction_abs_error": 2.4344693605962675 }, "005487": { "activation_energy_pred": 106.33975362597266, "activation_energy_ref": 82.84581687030732, "activation_energy_abs_error": 23.493936755665345, "enthalpy_of_reaction_pred": 88.04219966131495, "enthalpy_of_reaction_ref": 51.106024376582354, "enthalpy_of_reaction_abs_error": 36.9361752847326 }, "004555": { "activation_energy_pred": 84.50654923368711, "activation_energy_ref": 61.37150193876005, "activation_energy_abs_error": 23.135047294927062, "enthalpy_of_reaction_pred": 57.00954813725548, "enthalpy_of_reaction_ref": 50.20131670430419, "enthalpy_of_reaction_abs_error": 6.808231432951288 }, "010367": { "activation_energy_pred": 76.7709064190858, "activation_energy_ref": 65.0249217019591, "activation_energy_abs_error": 11.745984717126703, "enthalpy_of_reaction_pred": 31.460532786004478, "enthalpy_of_reaction_ref": 24.572096662101103, "enthalpy_of_reaction_abs_error": 6.888436123903375 }, "006202": { "activation_energy_pred": 92.11833168298472, "activation_energy_ref": 71.79834136003046, "activation_energy_abs_error": 20.319990322954254, "enthalpy_of_reaction_pred": 70.57788815413369, "enthalpy_of_reaction_ref": 37.001683136535576, "enthalpy_of_reaction_abs_error": 33.57620501759811 }, "008398": { "activation_energy_pred": 91.22878905947437, "activation_energy_ref": 72.90882036270341, "activation_energy_abs_error": 18.319968696770957, "enthalpy_of_reaction_pred": 71.34357041234034, "enthalpy_of_reaction_ref": 38.29098714704742, "enthalpy_of_reaction_abs_error": 33.052583265292924 }, "003770": { "activation_energy_pred": 140.61529471422546, "activation_energy_ref": 93.8930686735257, "activation_energy_abs_error": 46.72222604069975, "enthalpy_of_reaction_pred": 48.215462201013, "enthalpy_of_reaction_ref": 48.808043351076776, "enthalpy_of_reaction_abs_error": 0.5925811500637792 }, "008962": { "activation_energy_pred": 81.63524076537578, "activation_energy_ref": 53.11795634837472, "activation_energy_abs_error": 28.517284417001065, "enthalpy_of_reaction_pred": 33.149537767341826, "enthalpy_of_reaction_ref": 28.716864232061198, "enthalpy_of_reaction_abs_error": 4.432673535280628 }, "007116": { "activation_energy_pred": 116.06842231855262, "activation_energy_ref": 76.43261474557221, "activation_energy_abs_error": 39.63580757298041, "enthalpy_of_reaction_pred": 89.49474394528079, "enthalpy_of_reaction_ref": 73.68258030404104, "enthalpy_of_reaction_abs_error": 15.81216364123975 }, "011073": { "activation_energy_pred": 106.18211316104862, "activation_energy_ref": 102.56242072602618, "activation_energy_abs_error": 3.6196924350224435, "enthalpy_of_reaction_pred": 109.58264319016598, "enthalpy_of_reaction_ref": 94.91899065222242, "enthalpy_of_reaction_abs_error": 14.663652537943562 }, "002464": { "activation_energy_pred": 105.10114997296478, "activation_energy_ref": 89.63111565881991, "activation_energy_abs_error": 15.470034314144868, "enthalpy_of_reaction_pred": 34.73720244981814, "enthalpy_of_reaction_ref": 35.06548590789316, "enthalpy_of_reaction_abs_error": 0.32828345807502046 }, "000333": { "activation_energy_pred": 121.29307772754692, "activation_energy_ref": 95.76111868952285, "activation_energy_abs_error": 25.53195903802407, "enthalpy_of_reaction_pred": 96.29580400351551, "enthalpy_of_reaction_ref": 90.74150179015123, "enthalpy_of_reaction_abs_error": 5.554302213364281 }, "005641": { "activation_energy_pred": 49.49910598684801, "activation_energy_ref": 39.05379234213615, "activation_energy_abs_error": 10.44531364471186, "enthalpy_of_reaction_pred": -27.857322159106843, "enthalpy_of_reaction_ref": -29.835756191256223, "enthalpy_of_reaction_abs_error": 1.97843403214938 }, "004793": { "activation_energy_pred": 115.47164055847679, "activation_energy_ref": 95.83307105669519, "activation_energy_abs_error": 19.638569501781603, "enthalpy_of_reaction_pred": 34.83854274870828, "enthalpy_of_reaction_ref": 36.13793338261894, "enthalpy_of_reaction_abs_error": 1.2993906339106616 }, "000101": { "activation_energy_pred": 71.00576941604959, "activation_energy_ref": 67.71360002635629, "activation_energy_abs_error": 3.2921693896932993, "enthalpy_of_reaction_pred": -61.164500391401816, "enthalpy_of_reaction_ref": -57.676770279183984, "enthalpy_of_reaction_abs_error": 3.4877301122178324 }, "005473": { "activation_energy_pred": 77.08618734893389, "activation_energy_ref": 57.43396578822285, "activation_energy_abs_error": 19.65222156071104, "enthalpy_of_reaction_pred": 0.04504013282712549, "enthalpy_of_reaction_ref": -1.4178408502484672, "enthalpy_of_reaction_abs_error": 1.4628809830755927 }, "007324": { "activation_energy_pred": 47.08945888010203, "activation_energy_ref": 122.38215350094833, "activation_energy_abs_error": 75.2926946208463, "enthalpy_of_reaction_pred": 69.02400357127772, "enthalpy_of_reaction_ref": 74.78521010483382, "enthalpy_of_reaction_abs_error": 5.761206533556106 }, "010393": { "activation_energy_pred": 93.91993699641898, "activation_energy_ref": 113.46746671391884, "activation_energy_abs_error": 19.547529717499856, "enthalpy_of_reaction_pred": 24.952233591175172, "enthalpy_of_reaction_ref": 26.901593973307172, "enthalpy_of_reaction_abs_error": 1.9493603821319994 }, "011241": { "activation_energy_pred": 141.08821610899759, "activation_energy_ref": 115.86266093881568, "activation_energy_abs_error": 25.225555170181906, "enthalpy_of_reaction_pred": 83.97732767285197, "enthalpy_of_reaction_ref": 83.06537778369966, "enthalpy_of_reaction_abs_error": 0.9119498891523108 }, "003784": { "activation_energy_pred": 90.75586766470224, "activation_energy_ref": 94.9369659741933, "activation_energy_abs_error": 4.1810983094910625, "enthalpy_of_reaction_pred": -17.047690278443042, "enthalpy_of_reaction_ref": -15.314647834864445, "enthalpy_of_reaction_abs_error": 1.7330424435785972 }, "002656": { "activation_energy_pred": 125.38046978239436, "activation_energy_ref": 105.69584555816255, "activation_energy_abs_error": 19.68462422423181, "enthalpy_of_reaction_pred": 101.0362779845018, "enthalpy_of_reaction_ref": 101.12004350323696, "enthalpy_of_reaction_abs_error": 0.08376551873516291 }, "000565": { "activation_energy_pred": 88.15479999341187, "activation_energy_ref": 75.40797288619797, "activation_energy_abs_error": 12.746827107213903, "enthalpy_of_reaction_pred": 47.584900341316825, "enthalpy_of_reaction_ref": 44.806692940648645, "enthalpy_of_reaction_abs_error": 2.7782074006681796 }, "005017": { "activation_energy_pred": 123.68020476785023, "activation_energy_ref": 105.0179224369931, "activation_energy_abs_error": 18.662282330857124, "enthalpy_of_reaction_pred": 22.925427613576176, "enthalpy_of_reaction_ref": 24.648481693293434, "enthalpy_of_reaction_abs_error": 1.723054079717258 }, "011625": { "activation_energy_pred": 70.35268748993985, "activation_energy_ref": 92.32339626399335, "activation_energy_abs_error": 21.97070877405349, "enthalpy_of_reaction_pred": 40.33343895472353, "enthalpy_of_reaction_ref": 43.64231087607914, "enthalpy_of_reaction_abs_error": 3.3088719213556033 }, "006692": { "activation_energy_pred": 72.94249512799433, "activation_energy_ref": 72.77411673672032, "activation_energy_abs_error": 0.1683783912740182, "enthalpy_of_reaction_pred": 36.910388859163504, "enthalpy_of_reaction_ref": 35.14117183085182, "enthalpy_of_reaction_abs_error": 1.7692170283116866 }, "007740": { "activation_energy_pred": 101.3402988811431, "activation_energy_ref": 94.06849590589991, "activation_energy_abs_error": 7.27180297524319, "enthalpy_of_reaction_pred": 46.053535824874416, "enthalpy_of_reaction_ref": 44.83302901030402, "enthalpy_of_reaction_abs_error": 1.220506814570399 }, "002232": { "activation_energy_pred": 109.54886309054564, "activation_energy_ref": 87.78765497720451, "activation_energy_abs_error": 21.761208113341127, "enthalpy_of_reaction_pred": 96.00304314008099, "enthalpy_of_reaction_ref": 68.62078083891538, "enthalpy_of_reaction_abs_error": 27.38226230116561 }, "008708": { "activation_energy_pred": 81.20735950345988, "activation_energy_ref": 81.43803487106925, "activation_energy_abs_error": 0.2306753676093649, "enthalpy_of_reaction_pred": 43.15970729017863, "enthalpy_of_reaction_ref": 51.70822524203686, "enthalpy_of_reaction_abs_error": 8.54851795185823 }, "011417": { "activation_energy_pred": 93.21055490424624, "activation_energy_ref": 80.63792480391567, "activation_energy_abs_error": 12.57263010033057, "enthalpy_of_reaction_pred": -1.2160835865652189, "enthalpy_of_reaction_ref": -0.16383424631203525, "enthalpy_of_reaction_abs_error": 1.0522493402531836 }, "007572": { "activation_energy_pred": 130.54882502535474, "activation_energy_ref": 130.20725214167032, "activation_energy_abs_error": 0.34157288368442096, "enthalpy_of_reaction_pred": 13.061638522456633, "enthalpy_of_reaction_ref": 11.775747730775038, "enthalpy_of_reaction_abs_error": 1.2858907916815951 }, "002000": { "activation_energy_pred": 133.3976134272234, "activation_energy_ref": 101.41562015848467, "activation_energy_abs_error": 31.981993268738734, "enthalpy_of_reaction_pred": 38.3854532095429, "enthalpy_of_reaction_ref": 33.67733830286306, "enthalpy_of_reaction_abs_error": 4.708114906679839 }, "000757": { "activation_energy_pred": 108.05127867372357, "activation_energy_ref": 85.87832651101053, "activation_energy_abs_error": 22.172952162713045, "enthalpy_of_reaction_pred": 78.07707027133438, "enthalpy_of_reaction_ref": 52.28215398284374, "enthalpy_of_reaction_abs_error": 25.79491628849064 }, "001685": { "activation_energy_pred": 126.90057426562998, "activation_energy_ref": 102.51945716192131, "activation_energy_abs_error": 24.381117103708675, "enthalpy_of_reaction_pred": 79.58591472133412, "enthalpy_of_reaction_ref": 55.5140934062365, "enthalpy_of_reaction_abs_error": 24.071821315097623 }, "005225": { "activation_energy_pred": 111.01266740768915, "activation_energy_ref": 115.25541709372192, "activation_energy_abs_error": 4.2427496860327665, "enthalpy_of_reaction_pred": 82.13068222656148, "enthalpy_of_reaction_ref": 71.8820233848819, "enthalpy_of_reaction_abs_error": 10.248658841679571 }, "005679": { "activation_energy_pred": 168.4050566740625, "activation_energy_ref": 137.31355834717397, "activation_energy_abs_error": 31.09149832688854, "enthalpy_of_reaction_pred": 30.00798850200954, "enthalpy_of_reaction_ref": 31.093555587809533, "enthalpy_of_reaction_abs_error": 1.085567085799994 }, "010199": { "activation_energy_pred": 80.44167724525323, "activation_energy_ref": 72.1608039966668, "activation_energy_abs_error": 8.280873248586431, "enthalpy_of_reaction_pred": 41.572042607702315, "enthalpy_of_reaction_ref": 39.24514971766621, "enthalpy_of_reaction_abs_error": 2.326892890036106 }, "009888": { "activation_energy_pred": 96.02556320649455, "activation_energy_ref": 81.4670878057077, "activation_energy_abs_error": 14.558475400786847, "enthalpy_of_reaction_pred": -2.2069665089657065, "enthalpy_of_reaction_ref": -5.538295817532344, "enthalpy_of_reaction_abs_error": 3.3313293085666373 }, "007912": { "activation_energy_pred": 97.91724878564128, "activation_energy_ref": 82.81764665333321, "activation_energy_abs_error": 15.099602132308064, "enthalpy_of_reaction_pred": 20.876101569534512, "enthalpy_of_reaction_ref": 21.851552843028912, "enthalpy_of_reaction_abs_error": 0.9754512734944001 }, "008166": { "activation_energy_pred": 89.6749044766184, "activation_energy_ref": 65.95095120408223, "activation_energy_abs_error": 23.723953272536164, "enthalpy_of_reaction_pred": 72.15429280340322, "enthalpy_of_reaction_ref": 60.01659852947341, "enthalpy_of_reaction_abs_error": 12.13769427392981 }, "011877": { "activation_energy_pred": 100.55209655655199, "activation_energy_ref": 79.97408945817733, "activation_energy_abs_error": 20.578007098374655, "enthalpy_of_reaction_pred": 78.23471073625842, "enthalpy_of_reaction_ref": 68.72759788218536, "enthalpy_of_reaction_abs_error": 9.507112854073057 }, "011279": { "activation_energy_pred": 144.5112662045285, "activation_energy_ref": 132.43711689073825, "activation_energy_abs_error": 12.074149313790258, "enthalpy_of_reaction_pred": 75.35214223474031, "enthalpy_of_reaction_ref": 61.60340564924991, "enthalpy_of_reaction_abs_error": 13.748736585490406 }, "008354": { "activation_energy_pred": 91.29634925871505, "activation_energy_ref": 94.22865551966242, "activation_energy_abs_error": 2.932306260947371, "enthalpy_of_reaction_pred": -4.8418142798764165, "enthalpy_of_reaction_ref": -4.693799057597062, "enthalpy_of_reaction_abs_error": 0.14801522227935493 }, "009286": { "activation_energy_pred": 54.65620119657251, "activation_energy_ref": 43.47981322489795, "activation_energy_abs_error": 11.176387971674558, "enthalpy_of_reaction_pred": 56.00740518164821, "enthalpy_of_reaction_ref": 41.38563961349428, "enthalpy_of_reaction_abs_error": 14.621765568153933 }, "000139": { "activation_energy_pred": 114.19925680584856, "activation_energy_ref": 69.0168104620825, "activation_energy_abs_error": 45.18244634376606, "enthalpy_of_reaction_pred": 63.05618597049033, "enthalpy_of_reaction_ref": 26.70255914508016, "enthalpy_of_reaction_abs_error": 36.353626825410174 }, "004599": { "activation_energy_pred": 94.20143782664672, "activation_energy_ref": 94.03113167142146, "activation_energy_abs_error": 0.17030615522526205, "enthalpy_of_reaction_pred": -15.752786459430354, "enthalpy_of_reaction_ref": -12.558052593783941, "enthalpy_of_reaction_abs_error": 3.1947338656464126 }, "000905": { "activation_energy_pred": 86.92745637361077, "activation_energy_ref": 66.6542590278259, "activation_energy_abs_error": 20.273197345784865, "enthalpy_of_reaction_pred": 70.20630705822259, "enthalpy_of_reaction_ref": 43.90135581360664, "enthalpy_of_reaction_abs_error": 26.30495124461595 }, "007778": { "activation_energy_pred": 94.62931908859173, "activation_energy_ref": 83.60511083627352, "activation_energy_abs_error": 11.024208252318203, "enthalpy_of_reaction_pred": 64.49747022127849, "enthalpy_of_reaction_ref": 65.92914393290994, "enthalpy_of_reaction_abs_error": 1.431673711631447 }, "008730": { "activation_energy_pred": 85.59877245494863, "activation_energy_ref": 86.77984103871859, "activation_energy_abs_error": 1.1810685837699566, "enthalpy_of_reaction_pred": 39.74791722782538, "enthalpy_of_reaction_ref": 37.79200650352868, "enthalpy_of_reaction_abs_error": 1.9559107242967002 }, "005813": { "activation_energy_pred": 106.09203289536526, "activation_energy_ref": 70.11724523484008, "activation_energy_abs_error": 35.97478766052518, "enthalpy_of_reaction_pred": 83.81968720792793, "enthalpy_of_reaction_ref": 64.15823514101794, "enthalpy_of_reaction_abs_error": 19.661452066909987 }, "002804": { "activation_energy_pred": 114.15421667302144, "activation_energy_ref": 102.10815395865939, "activation_energy_abs_error": 12.046062714362051, "enthalpy_of_reaction_pred": 30.041768601658987, "enthalpy_of_reaction_ref": 29.647874841524754, "enthalpy_of_reaction_abs_error": 0.39389376013423316 }, "006498": { "activation_energy_pred": 91.79179071990075, "activation_energy_ref": 87.78759668162093, "activation_energy_abs_error": 4.00419403827982, "enthalpy_of_reaction_pred": 102.39874200281338, "enthalpy_of_reaction_ref": 70.77580128080444, "enthalpy_of_reaction_abs_error": 31.622940722008934 }, "002038": { "activation_energy_pred": 73.764477552264, "activation_energy_ref": 53.51278046320658, "activation_energy_abs_error": 20.251697089057416, "enthalpy_of_reaction_pred": 12.85895792467636, "enthalpy_of_reaction_ref": 14.143690977274673, "enthalpy_of_reaction_abs_error": 1.2847330525983125 }, "008502": { "activation_energy_pred": 103.65986572220572, "activation_energy_ref": 106.49297570844647, "activation_energy_abs_error": 2.8331099862407427, "enthalpy_of_reaction_pred": -6.1254580657114275, "enthalpy_of_reaction_ref": -6.806427847448504, "enthalpy_of_reaction_abs_error": 0.6809697817370761 }, "009616": { "activation_energy_pred": 98.97569190725335, "activation_energy_ref": 78.87513924736413, "activation_energy_abs_error": 20.100552659889217, "enthalpy_of_reaction_pred": 79.83363545194152, "enthalpy_of_reaction_ref": 76.50967428670265, "enthalpy_of_reaction_abs_error": 3.3239611652388703 }, "004935": { "activation_energy_pred": 125.86465121040237, "activation_energy_ref": 108.99325109727215, "activation_energy_abs_error": 16.87140011313022, "enthalpy_of_reaction_pred": 138.070527208969, "enthalpy_of_reaction_ref": 104.1169165057072, "enthalpy_of_reaction_abs_error": 33.9536107032618 }, "004109": { "activation_energy_pred": 132.19278987389407, "activation_energy_ref": 119.19783219299279, "activation_energy_abs_error": 12.99495768090128, "enthalpy_of_reaction_pred": 65.84867420635419, "enthalpy_of_reaction_ref": 59.798538618691964, "enthalpy_of_reaction_abs_error": 6.050135587662226 }, "001649": { "activation_energy_pred": 93.32315523634315, "activation_energy_ref": 83.59530430680024, "activation_energy_abs_error": 9.72785092954291, "enthalpy_of_reaction_pred": 60.59023869771045, "enthalpy_of_reaction_ref": 53.59751538615092, "enthalpy_of_reaction_abs_error": 6.99272331155953 }, "003922": { "activation_energy_pred": 99.1333323722065, "activation_energy_ref": 75.05644968457636, "activation_energy_abs_error": 24.076882687630132, "enthalpy_of_reaction_pred": 19.45733738518902, "enthalpy_of_reaction_ref": 18.62346180959139, "enthalpy_of_reaction_abs_error": 0.8338755755976308 }, "010509": { "activation_energy_pred": 137.30484495079145, "activation_energy_ref": 64.17558151029516, "activation_energy_abs_error": 73.12926344049629, "enthalpy_of_reaction_pred": 129.51290197012713, "enthalpy_of_reaction_ref": 51.740577119315276, "enthalpy_of_reaction_abs_error": 77.77232485081186 }, "009424": { "activation_energy_pred": 99.92153469682671, "activation_energy_ref": 98.23407790163765, "activation_energy_abs_error": 1.687456795189064, "enthalpy_of_reaction_pred": 85.44113199002459, "enthalpy_of_reaction_ref": 77.2904971606331, "enthalpy_of_reaction_abs_error": 8.150634829391493 }, "006008": { "activation_energy_pred": 133.63407412462402, "activation_energy_ref": 109.4951002119924, "activation_energy_abs_error": 24.138973912631627, "enthalpy_of_reaction_pred": 26.663758638955187, "enthalpy_of_reaction_ref": 22.45799893530784, "enthalpy_of_reaction_abs_error": 4.205759703647345 }, "008192": { "activation_energy_pred": 86.16177411540411, "activation_energy_ref": 61.108291718992405, "activation_energy_abs_error": 25.05348239641171, "enthalpy_of_reaction_pred": 64.31730968991178, "enthalpy_of_reaction_ref": 47.806944014766486, "enthalpy_of_reaction_abs_error": 16.510365675145295 }, "010951": { "activation_energy_pred": 136.9670439545007, "activation_energy_ref": 114.07543319888646, "activation_energy_abs_error": 22.891610755614238, "enthalpy_of_reaction_pred": 86.49957511169487, "enthalpy_of_reaction_ref": 82.20681326586055, "enthalpy_of_reaction_abs_error": 4.29276184583432 }, "011883": { "activation_energy_pred": 129.5354220365407, "activation_energy_ref": 114.02238756595762, "activation_energy_abs_error": 15.51303447058308, "enthalpy_of_reaction_pred": 61.79506225109799, "enthalpy_of_reaction_ref": 61.65125224093208, "enthalpy_of_reaction_abs_error": 0.14381001016590744 }, "009040": { "activation_energy_pred": 94.74191942068865, "activation_energy_ref": 72.73958526810748, "activation_energy_abs_error": 22.00233415258117, "enthalpy_of_reaction_pred": 24.344191797921667, "enthalpy_of_reaction_ref": 25.633186278457288, "enthalpy_of_reaction_abs_error": 1.2889944805356208 }, "006834": { "activation_energy_pred": 99.35853303637123, "activation_energy_ref": 80.66798972297693, "activation_energy_abs_error": 18.6905433133943, "enthalpy_of_reaction_pred": 77.33390807954129, "enthalpy_of_reaction_ref": 77.56859391264152, "enthalpy_of_reaction_abs_error": 0.2346858331002295 }, "003748": { "activation_energy_pred": 79.81111538552796, "activation_energy_ref": 56.11623014017823, "activation_energy_abs_error": 23.694885245349724, "enthalpy_of_reaction_pred": 50.94039023760706, "enthalpy_of_reaction_ref": 26.597827190184034, "enthalpy_of_reaction_abs_error": 24.342563047423027 }, "009272": { "activation_energy_pred": 125.43676994848647, "activation_energy_ref": 91.50304977002088, "activation_energy_abs_error": 33.93372017846559, "enthalpy_of_reaction_pred": 113.77137554393266, "enthalpy_of_reaction_ref": 90.78369414509507, "enthalpy_of_reaction_abs_error": 22.987681398837594 }, "001823": { "activation_energy_pred": 104.9660295744834, "activation_energy_ref": 90.29082851842395, "activation_energy_abs_error": 14.67520105605945, "enthalpy_of_reaction_pred": 33.87017989275046, "enthalpy_of_reaction_ref": 34.2127222129202, "enthalpy_of_reaction_abs_error": 0.3425423201697413 }, "011410": { "activation_energy_pred": 81.13979930419009, "activation_energy_ref": 77.22587761789327, "activation_energy_abs_error": 3.913921686296817, "enthalpy_of_reaction_pred": 38.91467477037804, "enthalpy_of_reaction_ref": 36.32170184713323, "enthalpy_of_reaction_abs_error": 2.5929729232448153 }, "007575": { "activation_energy_pred": 88.34622055795626, "activation_energy_ref": 85.81194793380564, "activation_energy_abs_error": 2.534272624150617, "enthalpy_of_reaction_pred": -5.3147356746776495, "enthalpy_of_reaction_ref": -3.023735803551972, "enthalpy_of_reaction_abs_error": 2.2909998711256776 }, "002007": { "activation_energy_pred": 148.54235809337115, "activation_energy_ref": 113.97199604698108, "activation_energy_abs_error": 34.57036204639007, "enthalpy_of_reaction_pred": -12.971558256802382, "enthalpy_of_reaction_ref": -16.05852652914473, "enthalpy_of_reaction_abs_error": 3.0869682723423466 }, "000750": { "activation_energy_pred": 98.96443187404657, "activation_energy_ref": 80.16701027358067, "activation_energy_abs_error": 18.797421600465896, "enthalpy_of_reaction_pred": 20.53830057324376, "enthalpy_of_reaction_ref": 22.582013251667377, "enthalpy_of_reaction_abs_error": 2.043712678423617 }, "001682": { "activation_energy_pred": 76.5231856884784, "activation_energy_ref": 90.9081675473135, "activation_energy_abs_error": 14.38498185883509, "enthalpy_of_reaction_pred": 10.111509821697837, "enthalpy_of_reaction_ref": 14.928808086609934, "enthalpy_of_reaction_abs_error": 4.817298264912097 }, "005222": { "activation_energy_pred": 98.77301130953128, "activation_energy_ref": 66.18916038062889, "activation_energy_abs_error": 32.58385092890239, "enthalpy_of_reaction_pred": 13.151718788139988, "enthalpy_of_reaction_ref": 9.963034133746987, "enthalpy_of_reaction_abs_error": 3.1886846543930005 }, "000562": { "activation_energy_pred": 100.3606759919785, "activation_energy_ref": 94.07409316473058, "activation_energy_abs_error": 6.286582827247912, "enthalpy_of_reaction_pred": 90.7783877310867, "enthalpy_of_reaction_ref": 85.27723646286177, "enthalpy_of_reaction_abs_error": 5.50115126822493 }, "005010": { "activation_energy_pred": 97.68078808824066, "activation_energy_ref": 85.17949778705952, "activation_energy_abs_error": 12.501290301181143, "enthalpy_of_reaction_pred": 25.841776214685524, "enthalpy_of_reaction_ref": 26.206101089541335, "enthalpy_of_reaction_abs_error": 0.3643248748558108 }, "006695": { "activation_energy_pred": 83.54944641090697, "activation_energy_ref": 87.32055752412998, "activation_energy_abs_error": 3.7711111132230144, "enthalpy_of_reaction_pred": 72.85241486234008, "enthalpy_of_reaction_ref": 72.08394751764718, "enthalpy_of_reaction_abs_error": 0.7684673446929082 }, "011622": { "activation_energy_pred": 91.76927065351629, "activation_energy_ref": 73.03981478040805, "activation_energy_abs_error": 18.729455873108236, "enthalpy_of_reaction_pred": -2.0268059776281007, "enthalpy_of_reaction_ref": -2.144588159979321, "enthalpy_of_reaction_abs_error": 0.1177821823512204 }, "007747": { "activation_energy_pred": 80.6443578430044, "activation_energy_ref": 82.81842256872915, "activation_energy_abs_error": 2.1740647257247474, "enthalpy_of_reaction_pred": 42.20260446739849, "enthalpy_of_reaction_ref": 44.15679257182637, "enthalpy_of_reaction_abs_error": 1.9541881044278853 }, "002235": { "activation_energy_pred": 78.94409282843117, "activation_energy_ref": 67.42372711823555, "activation_energy_abs_error": 11.52036571019562, "enthalpy_of_reaction_pred": -0.9345827563665807, "enthalpy_of_reaction_ref": -0.51749160757754, "enthalpy_of_reaction_abs_error": 0.41709114878904074 }, "000106": { "activation_energy_pred": 110.77620671031764, "activation_energy_ref": 114.31416107469704, "activation_energy_abs_error": 3.5379543643794023, "enthalpy_of_reaction_pred": 55.55700385328964, "enthalpy_of_reaction_ref": 40.68452022896963, "enthalpy_of_reaction_abs_error": 14.872483624320012 }, "005474": { "activation_energy_pred": 76.20790475863032, "activation_energy_ref": 84.43962166178972, "activation_energy_abs_error": 8.231716903159395, "enthalpy_of_reaction_pred": -8.129743976925965, "enthalpy_of_reaction_ref": -5.522492494026665, "enthalpy_of_reaction_abs_error": 2.6072514828993008 }, "010394": { "activation_energy_pred": 102.28614167071646, "activation_energy_ref": 109.33445452948217, "activation_energy_abs_error": 7.048312858765712, "enthalpy_of_reaction_pred": -4.233772486593807, "enthalpy_of_reaction_ref": -2.414349766651867, "enthalpy_of_reaction_abs_error": 1.8194227199419402 }, "007323": { "activation_energy_pred": 177.95356483530486, "activation_energy_ref": 145.60950180189684, "activation_energy_abs_error": 32.34406303340802, "enthalpy_of_reaction_pred": 103.74994598788908, "enthalpy_of_reaction_ref": 90.26752520198352, "enthalpy_of_reaction_abs_error": 13.48242078590556 }, "011246": { "activation_energy_pred": 100.4169761580124, "activation_energy_ref": 88.29648563655792, "activation_energy_abs_error": 12.120490521454485, "enthalpy_of_reaction_pred": 21.506663429230684, "enthalpy_of_reaction_ref": 21.183343693672214, "enthalpy_of_reaction_abs_error": 0.3233197355584707 }, "003783": { "activation_energy_pred": 70.47654785524355, "activation_energy_ref": 39.53064185686526, "activation_energy_abs_error": 30.945905998378294, "enthalpy_of_reaction_pred": -15.79782659225748, "enthalpy_of_reaction_ref": -14.658795852650655, "enthalpy_of_reaction_abs_error": 1.1390307396068238 }, "002651": { "activation_energy_pred": 88.00841956169461, "activation_energy_ref": 68.05163265331066, "activation_energy_abs_error": 19.956786908383947, "enthalpy_of_reaction_pred": 69.39558466718881, "enthalpy_of_reaction_ref": 50.71553873666562, "enthalpy_of_reaction_abs_error": 18.680045930523193 }, "007111": { "activation_energy_pred": 129.7155825678783, "activation_energy_ref": 111.36679630880826, "activation_energy_abs_error": 18.34878625907004, "enthalpy_of_reaction_pred": 20.763501237437595, "enthalpy_of_reaction_ref": 22.08965841762256, "enthalpy_of_reaction_abs_error": 1.326157180184964 }, "008965": { "activation_energy_pred": 118.6582299566362, "activation_energy_ref": 101.23302469740156, "activation_energy_abs_error": 17.425205259234644, "enthalpy_of_reaction_pred": 77.2663478802715, "enthalpy_of_reaction_ref": 64.68028271824005, "enthalpy_of_reaction_abs_error": 12.586065162031446 }, "011074": { "activation_energy_pred": 56.59292690854636, "activation_energy_ref": 45.356486601231154, "activation_energy_abs_error": 11.236440307315206, "enthalpy_of_reaction_pred": 11.800514803064289, "enthalpy_of_reaction_ref": 11.181061228329781, "enthalpy_of_reaction_abs_error": 0.6194535747345071 }, "008159": { "activation_energy_pred": 162.25707854196662, "activation_energy_ref": 106.08426487221732, "activation_energy_abs_error": 56.1728136697493, "enthalpy_of_reaction_pred": 86.99501657288056, "enthalpy_of_reaction_ref": 49.109079275804106, "enthalpy_of_reaction_abs_error": 37.88593729707645 }, "002463": { "activation_energy_pred": 99.20089257144718, "activation_energy_ref": 85.0694609299826, "activation_energy_abs_error": 14.131431641464587, "enthalpy_of_reaction_pred": 108.15261897261371, "enthalpy_of_reaction_ref": 75.64700372351217, "enthalpy_of_reaction_abs_error": 32.50561524910154 }, "011848": { "activation_energy_pred": 99.06577217296581, "activation_energy_ref": 64.90637644423987, "activation_energy_abs_error": 34.15939572872594, "enthalpy_of_reaction_pred": 24.997273724031402, "enthalpy_of_reaction_ref": 25.894735104229767, "enthalpy_of_reaction_abs_error": 0.8974613801983651 }, "000334": { "activation_energy_pred": 57.89909076076583, "activation_energy_ref": 71.27104799207882, "activation_energy_abs_error": 13.37195723131299, "enthalpy_of_reaction_pred": 19.13079642210505, "enthalpy_of_reaction_ref": 18.078487798047718, "enthalpy_of_reaction_abs_error": 1.052308624057332 }, "005646": { "activation_energy_pred": 84.41646896800376, "activation_energy_ref": 61.66233920340892, "activation_energy_abs_error": 22.754129764594836, "enthalpy_of_reaction_pred": 56.90820783836534, "enthalpy_of_reaction_ref": 46.48671414217097, "enthalpy_of_reaction_abs_error": 10.421493696194375 }, "004794": { "activation_energy_pred": 71.76019164107856, "activation_energy_ref": 64.20528216013918, "activation_energy_abs_error": 7.554909480939386, "enthalpy_of_reaction_pred": 25.098614022892434, "enthalpy_of_reaction_ref": 26.454874701419612, "enthalpy_of_reaction_abs_error": 1.3562606785271782 }, "001020": { "activation_energy_pred": 101.20517848266172, "activation_energy_ref": 71.56505480690976, "activation_energy_abs_error": 29.640123675751965, "enthalpy_of_reaction_pred": 93.3569353359926, "enthalpy_of_reaction_ref": 61.24467029329389, "enthalpy_of_reaction_abs_error": 32.11226504269871 }, "005480": { "activation_energy_pred": 108.06253870695946, "activation_energy_ref": 114.91616672190139, "activation_energy_abs_error": 6.853628014941933, "enthalpy_of_reaction_pred": 88.49260098967352, "enthalpy_of_reaction_ref": 67.98816044881823, "enthalpy_of_reaction_abs_error": 20.504440540855285 }, "004552": { "activation_energy_pred": 92.83897380836424, "activation_energy_ref": 70.7127796280547, "activation_energy_abs_error": 22.12619418030954, "enthalpy_of_reaction_pred": 71.3660904787539, "enthalpy_of_reaction_ref": 55.15233144667582, "enthalpy_of_reaction_abs_error": 16.213759032078087 }, "010360": { "activation_energy_pred": 112.71293242226238, "activation_energy_ref": 101.03623214867548, "activation_energy_abs_error": 11.676700273586903, "enthalpy_of_reaction_pred": 12.90399805753259, "enthalpy_of_reaction_ref": 14.378872734407196, "enthalpy_of_reaction_abs_error": 1.474874676874606 }, "006205": { "activation_energy_pred": 117.17190557305003, "activation_energy_ref": 89.25188822869677, "activation_energy_abs_error": 27.920017344353255, "enthalpy_of_reaction_pred": 101.19391844942584, "enthalpy_of_reaction_ref": 88.1785968793265, "enthalpy_of_reaction_abs_error": 13.015321570099331 }, "003777": { "activation_energy_pred": 130.34614442760358, "activation_energy_ref": 119.85196090876707, "activation_energy_abs_error": 10.494183518836508, "enthalpy_of_reaction_pred": 116.5751238129742, "enthalpy_of_reaction_ref": 112.51099616347346, "enthalpy_of_reaction_abs_error": 4.064127649500733 }, "010152": { "activation_energy_pred": 92.46739271248225, "activation_energy_ref": 62.655247031361796, "activation_energy_abs_error": 29.812145681120455, "enthalpy_of_reaction_pred": 86.83737610795652, "enthalpy_of_reaction_ref": 54.37042247931822, "enthalpy_of_reaction_abs_error": 32.466953628638294 }, "008991": { "activation_energy_pred": 108.18639907226316, "activation_energy_ref": 111.00605317362351, "activation_energy_abs_error": 2.8196541013603564, "enthalpy_of_reaction_pred": 25.447675052389968, "enthalpy_of_reaction_ref": 28.615820212988183, "enthalpy_of_reaction_abs_error": 3.1681451605982147 }, "009843": { "activation_energy_pred": 102.55638246773742, "activation_energy_ref": 87.59355381657952, "activation_energy_abs_error": 14.962828651157906, "enthalpy_of_reaction_pred": -16.304528086649952, "enthalpy_of_reaction_ref": -20.142066621454433, "enthalpy_of_reaction_abs_error": 3.83753853480448 }, "011080": { "activation_energy_pred": 95.16980068263365, "activation_energy_ref": 71.16415263561066, "activation_energy_abs_error": 24.005648047022987, "enthalpy_of_reaction_pred": 44.90501243757899, "enthalpy_of_reaction_ref": 47.65325214096811, "enthalpy_of_reaction_abs_error": 2.7482397033891175 }, "006037": { "activation_energy_pred": 107.06039575135219, "activation_energy_ref": 102.82129523201729, "activation_energy_abs_error": 4.239100519334897, "enthalpy_of_reaction_pred": 23.004247846023645, "enthalpy_of_reaction_ref": 23.682365946122445, "enthalpy_of_reaction_abs_error": 0.6781181000987999 }, "003545": { "activation_energy_pred": 145.58096935940557, "activation_energy_ref": 117.28057621172047, "activation_energy_abs_error": 28.3003931476851, "enthalpy_of_reaction_pred": 91.67919038783293, "enthalpy_of_reaction_ref": 92.38898505785619, "enthalpy_of_reaction_abs_error": 0.7097946700232569 }, "002497": { "activation_energy_pred": 72.45831370001542, "activation_energy_ref": 56.96541929029627, "activation_energy_abs_error": 15.492894409719156, "enthalpy_of_reaction_pred": 54.25084000104107, "enthalpy_of_reaction_ref": 45.91944716710714, "enthalpy_of_reaction_abs_error": 8.331392833933933 }, "001212": { "activation_energy_pred": 84.96821059525246, "activation_energy_ref": 80.43707590861595, "activation_energy_abs_error": 4.531134686636506, "enthalpy_of_reaction_pred": -6.654679626546567, "enthalpy_of_reaction_ref": -7.201947493769694, "enthalpy_of_reaction_abs_error": 0.5472678672231268 }, "004760": { "activation_energy_pred": 102.62394266697811, "activation_energy_ref": 107.02307040407322, "activation_energy_abs_error": 4.399127737095114, "enthalpy_of_reaction_pred": 43.463728186819935, "enthalpy_of_reaction_ref": 42.278279275022214, "enthalpy_of_reaction_abs_error": 1.185448911797721 }, "006453": { "activation_energy_pred": 97.87220865278505, "activation_energy_ref": 69.68674225040013, "activation_energy_abs_error": 28.185466402384918, "enthalpy_of_reaction_pred": 25.6728757165547, "enthalpy_of_reaction_ref": 26.07130176827195, "enthalpy_of_reaction_abs_error": 0.39842605171725154 }, "007581": { "activation_energy_pred": 91.85935091917054, "activation_energy_ref": 90.02487733738963, "activation_energy_abs_error": 1.8344735817809124, "enthalpy_of_reaction_pred": 1.6214447820966598, "enthalpy_of_reaction_ref": 3.863712550199125, "enthalpy_of_reaction_abs_error": 2.242267768102465 }, "010536": { "activation_energy_pred": 84.94569052880979, "activation_energy_ref": 92.77504757192219, "activation_energy_abs_error": 7.829357043112395, "enthalpy_of_reaction_pred": 60.48889839882031, "enthalpy_of_reaction_ref": 45.35787709944998, "enthalpy_of_reaction_abs_error": 15.131021299370332 }, "003121": { "activation_energy_pred": 99.93279473003349, "activation_energy_ref": 90.44314144022064, "activation_energy_abs_error": 9.48965328981285, "enthalpy_of_reaction_pred": 40.31091888828087, "enthalpy_of_reaction_ref": 41.07086719307699, "enthalpy_of_reaction_abs_error": 0.7599483047961257 }, "001676": { "activation_energy_pred": 50.80526983906748, "activation_energy_ref": 41.79581078965566, "activation_energy_abs_error": 9.009459049411817, "enthalpy_of_reaction_pred": 42.69804592858418, "enthalpy_of_reaction_ref": 33.303249924152624, "enthalpy_of_reaction_abs_error": 9.394796004431555 }, "004304": { "activation_energy_pred": 95.64272207737667, "activation_energy_ref": 74.1406451978255, "activation_energy_abs_error": 21.50207687955117, "enthalpy_of_reaction_pred": 73.2127359250153, "enthalpy_of_reaction_ref": 57.4521237781737, "enthalpy_of_reaction_abs_error": 15.760612146841595 }, "000596": { "activation_energy_pred": 69.85724602875416, "activation_energy_ref": 68.35914880537894, "activation_energy_abs_error": 1.4980972233752254, "enthalpy_of_reaction_pred": 19.142056455340935, "enthalpy_of_reaction_ref": 16.164096522901673, "enthalpy_of_reaction_abs_error": 2.977959932439262 }, "001444": { "activation_energy_pred": 77.28886794668506, "activation_energy_ref": 79.79470339417458, "activation_energy_abs_error": 2.505835447489517, "enthalpy_of_reaction_pred": 15.336165230663028, "enthalpy_of_reaction_ref": 17.076978949044133, "enthalpy_of_reaction_abs_error": 1.740813718381105 }, "004136": { "activation_energy_pred": 113.29845414916053, "activation_energy_ref": 91.16576337735751, "activation_energy_abs_error": 22.132690771803027, "enthalpy_of_reaction_pred": 28.6230044173426, "enthalpy_of_reaction_ref": 27.429490628885105, "enthalpy_of_reaction_abs_error": 1.1935137884574942 }, "006661": { "activation_energy_pred": 72.2894132018846, "activation_energy_ref": 69.17571053886786, "activation_energy_abs_error": 3.1137026630167384, "enthalpy_of_reaction_pred": 6.9361804567452054, "enthalpy_of_reaction_ref": 8.708077417773893, "enthalpy_of_reaction_abs_error": 1.7718969610286877 }, "010704": { "activation_energy_pred": 121.96867972009932, "activation_energy_ref": 119.91452730333549, "activation_energy_abs_error": 2.054152416763827, "enthalpy_of_reaction_pred": 89.1794630154327, "enthalpy_of_reaction_ref": 67.5759984361357, "enthalpy_of_reaction_abs_error": 21.603464579296997 }, "009629": { "activation_energy_pred": 111.63196923420765, "activation_energy_ref": 100.96172807706171, "activation_energy_abs_error": 10.670241157145938, "enthalpy_of_reaction_pred": 44.477131175633986, "enthalpy_of_reaction_ref": 28.961941562243737, "enthalpy_of_reaction_abs_error": 15.515189613390248 }, "003313": { "activation_energy_pred": 152.35950935122673, "activation_energy_ref": 129.33209075187915, "activation_energy_abs_error": 23.027418599347584, "enthalpy_of_reaction_pred": 72.48083376645809, "enthalpy_of_reaction_ref": 64.34143018745817, "enthalpy_of_reaction_abs_error": 8.139403578999918 }, "009689": { "activation_energy_pred": 97.75960832071723, "activation_energy_ref": 83.15975438937312, "activation_energy_abs_error": 14.599853931344114, "enthalpy_of_reaction_pred": 19.029456123244017, "enthalpy_of_reaction_ref": 18.228019221452996, "enthalpy_of_reaction_abs_error": 0.8014369017910212 }, "002261": { "activation_energy_pred": 137.43996534930193, "activation_energy_ref": 132.0061738967197, "activation_energy_abs_error": 5.433791452582227, "enthalpy_of_reaction_pred": 64.59881052013952, "enthalpy_of_reaction_ref": 70.94422870801645, "enthalpy_of_reaction_abs_error": 6.3454181878769305 }, "011676": { "activation_energy_pred": 89.53978407810791, "activation_energy_ref": 70.11026601193589, "activation_energy_abs_error": 19.429518066172022, "enthalpy_of_reaction_pred": 38.44175337557681, "enthalpy_of_reaction_ref": 26.926900613645557, "enthalpy_of_reaction_abs_error": 11.514852761931252 }, "007713": { "activation_energy_pred": 110.46092578046955, "activation_energy_ref": 84.94843669622787, "activation_energy_abs_error": 25.51248908424168, "enthalpy_of_reaction_pred": 41.30180181065225, "enthalpy_of_reaction_ref": 43.01768464263296, "enthalpy_of_reaction_abs_error": 1.7158828319807071 }, "004196": { "activation_energy_pred": 158.73268814751646, "activation_energy_ref": 144.71981268981472, "activation_energy_abs_error": 14.012875457701739, "enthalpy_of_reaction_pred": 112.90435298680677, "enthalpy_of_reaction_ref": 109.4153076162329, "enthalpy_of_reaction_abs_error": 3.4890453705738764 }, "005044": { "activation_energy_pred": 127.05821473055403, "activation_energy_ref": 107.6585982964607, "activation_energy_abs_error": 19.399616434093332, "enthalpy_of_reaction_pred": 32.69913643898326, "enthalpy_of_reaction_ref": 34.38532345657586, "enthalpy_of_reaction_abs_error": 1.6861870175926015 }, "000536": { "activation_energy_pred": 103.14190419460647, "activation_energy_ref": 68.82564046088373, "activation_energy_abs_error": 34.316263733722735, "enthalpy_of_reaction_pred": 95.14728061619098, "enthalpy_of_reaction_ref": 67.55741781854886, "enthalpy_of_reaction_abs_error": 27.589862797642127 }, "005878": { "activation_energy_pred": 89.11190281616291, "activation_energy_ref": 91.71733226216747, "activation_energy_abs_error": 2.605429446004564, "enthalpy_of_reaction_pred": 12.408556596346898, "enthalpy_of_reaction_ref": 12.228146527952049, "enthalpy_of_reaction_abs_error": 0.18041006839484908 }, "005276": { "activation_energy_pred": 101.70061994384741, "activation_energy_ref": 85.2376421224908, "activation_energy_abs_error": 16.462977821356617, "enthalpy_of_reaction_pred": 50.827789905510144, "enthalpy_of_reaction_ref": 34.039482290216256, "enthalpy_of_reaction_abs_error": 16.78830761529389 }, "000704": { "activation_energy_pred": 63.911948494409444, "activation_energy_ref": 62.456663821678376, "activation_energy_abs_error": 1.455284672731068, "enthalpy_of_reaction_pred": 39.061055202095304, "enthalpy_of_reaction_ref": 27.63924099667929, "enthalpy_of_reaction_abs_error": 11.421814205416013 }, "002053": { "activation_energy_pred": 82.56982352171326, "activation_energy_ref": 80.37649125166354, "activation_energy_abs_error": 2.193332270049723, "enthalpy_of_reaction_pred": 78.59503179893363, "enthalpy_of_reaction_ref": 68.95748703638674, "enthalpy_of_reaction_abs_error": 9.637544762546895 }, "008569": { "activation_energy_pred": 177.39056317487848, "activation_energy_ref": 145.48444914570427, "activation_energy_abs_error": 31.906114029174205, "enthalpy_of_reaction_pred": 74.92426097282441, "enthalpy_of_reaction_ref": 78.60546254270594, "enthalpy_of_reaction_abs_error": 3.681201569881523 }, "003181": { "activation_energy_pred": 98.41269024682697, "activation_energy_ref": 77.53811264107935, "activation_energy_abs_error": 20.874577605747618, "enthalpy_of_reaction_pred": 75.32962216835585, "enthalpy_of_reaction_ref": 34.85792197121191, "enthalpy_of_reaction_abs_error": 40.471700197143946 }, "011444": { "activation_energy_pred": 186.98411146897706, "activation_energy_ref": 153.237050176278, "activation_energy_abs_error": 33.74706129269907, "enthalpy_of_reaction_pred": 92.51243284530938, "enthalpy_of_reaction_ref": 82.70489129979978, "enthalpy_of_reaction_abs_error": 9.807541545509594 }, "010596": { "activation_energy_pred": 92.3773124467989, "activation_energy_ref": 91.78298525020364, "activation_energy_abs_error": 0.594327196595259, "enthalpy_of_reaction_pred": 74.83418070714106, "enthalpy_of_reaction_ref": 74.68668760693981, "enthalpy_of_reaction_abs_error": 0.1474931002012454 }, "007521": { "activation_energy_pred": 106.21589326066896, "activation_energy_ref": 112.95063919955282, "activation_energy_abs_error": 6.7347459388838615, "enthalpy_of_reaction_pred": 68.84384303994011, "enthalpy_of_reaction_ref": 52.27289075110457, "enthalpy_of_reaction_abs_error": 16.570952288835542 }, "005612": { "activation_energy_pred": 106.88023521998548, "activation_energy_ref": 74.72624435948092, "activation_energy_abs_error": 32.153990860504564, "enthalpy_of_reaction_pred": 1.6664849149237853, "enthalpy_of_reaction_ref": 3.4872165432025213, "enthalpy_of_reaction_abs_error": 1.820731628278736 }, "000360": { "activation_energy_pred": 58.31571198950405, "activation_energy_ref": 50.04952354863053, "activation_energy_abs_error": 8.26618844087352, "enthalpy_of_reaction_pred": -0.5967817600758281, "enthalpy_of_reaction_ref": -0.7057128164160531, "enthalpy_of_reaction_abs_error": 0.10893105634022504 }, "007979": { "activation_energy_pred": 117.9826279640838, "activation_energy_ref": 124.03091249536374, "activation_energy_abs_error": 6.048284531279933, "enthalpy_of_reaction_pred": 53.93555907119298, "enthalpy_of_reaction_ref": 64.25027044620947, "enthalpy_of_reaction_abs_error": 10.314711375016486 }, "002437": { "activation_energy_pred": 123.87162533242372, "activation_energy_ref": 103.49151002705912, "activation_energy_abs_error": 20.380115305364598, "enthalpy_of_reaction_pred": 34.98492318042554, "enthalpy_of_reaction_ref": 37.11733607764472, "enthalpy_of_reaction_abs_error": 2.132412897219183 }, "008931": { "activation_energy_pred": 91.99447131768102, "activation_energy_ref": 98.21950663020834, "activation_energy_abs_error": 6.225035312527325, "enthalpy_of_reaction_pred": 77.87438967358321, "enthalpy_of_reaction_ref": 80.43586901971139, "enthalpy_of_reaction_abs_error": 2.5614793461281806 }, "007145": { "activation_energy_pred": 94.24647795950295, "activation_energy_ref": 100.03832909447374, "activation_energy_abs_error": 5.791851134970784, "enthalpy_of_reaction_pred": 18.9168557911471, "enthalpy_of_reaction_ref": 17.836020844464656, "enthalpy_of_reaction_abs_error": 1.0808349466824438 }, "006097": { "activation_energy_pred": 119.04107108573953, "activation_energy_ref": 74.42776208445139, "activation_energy_abs_error": 44.613309001288144, "enthalpy_of_reaction_pred": 94.25773799268063, "enthalpy_of_reaction_ref": 67.25958696109592, "enthalpy_of_reaction_abs_error": 26.99815103158471 }, "011020": { "activation_energy_pred": 132.93595206568716, "activation_energy_ref": 118.85301518489723, "activation_energy_abs_error": 14.08293688078993, "enthalpy_of_reaction_pred": 19.885218647134025, "enthalpy_of_reaction_ref": 20.880994203413138, "enthalpy_of_reaction_abs_error": 0.9957755562791135 }, "002605": { "activation_energy_pred": 215.4044352885394, "activation_energy_ref": 142.11522696970496, "activation_energy_abs_error": 73.28920831883443, "enthalpy_of_reaction_pred": 54.83636172793922, "enthalpy_of_reaction_ref": 54.35361765077687, "enthalpy_of_reaction_abs_error": 0.48274407716235146 }, "007377": { "activation_energy_pred": 117.39710623721476, "activation_energy_ref": 87.83380352830864, "activation_energy_abs_error": 29.56330270890612, "enthalpy_of_reaction_pred": 1.8691655126749538, "enthalpy_of_reaction_ref": 2.2871323911240324, "enthalpy_of_reaction_abs_error": 0.41796687844907865 }, "011212": { "activation_energy_pred": 93.1092146053852, "activation_energy_ref": 125.57275178589043, "activation_energy_abs_error": 32.46353718050523, "enthalpy_of_reaction_pred": 91.8818709855841, "enthalpy_of_reaction_ref": 90.45898366931942, "enthalpy_of_reaction_abs_error": 1.4228873162646778 }, "005420": { "activation_energy_pred": 130.48126482611406, "activation_energy_ref": 121.42789429379627, "activation_energy_abs_error": 9.053370532317786, "enthalpy_of_reaction_pred": 52.78703568389756, "enthalpy_of_reaction_ref": 52.089519562752685, "enthalpy_of_reaction_abs_error": 0.6975161211448722 }, "001080": { "activation_energy_pred": 95.67650217702612, "activation_energy_ref": 112.93409240283654, "activation_energy_abs_error": 17.257590225810418, "enthalpy_of_reaction_pred": 49.58918625250226, "enthalpy_of_reaction_ref": 50.6819322797528, "enthalpy_of_reaction_abs_error": 1.0927460272505414 }, "000152": { "activation_energy_pred": 91.47650979006721, "activation_energy_ref": 69.24843166788924, "activation_energy_abs_error": 22.228078122177976, "enthalpy_of_reaction_pred": 69.87976609516772, "enthalpy_of_reaction_ref": 52.02577062664204, "enthalpy_of_reaction_abs_error": 17.85399546852568 }, "004734": { "activation_energy_pred": 95.82288260874338, "activation_energy_ref": 87.12236305655097, "activation_energy_abs_error": 8.700519552192418, "enthalpy_of_reaction_pred": 15.381205363519257, "enthalpy_of_reaction_ref": 14.309003510308685, "enthalpy_of_reaction_abs_error": 1.0722018532105722 }, "001246": { "activation_energy_pred": 124.27698652795516, "activation_energy_ref": 88.29882643514429, "activation_energy_abs_error": 35.97816009281087, "enthalpy_of_reaction_pred": 104.62822857822175, "enthalpy_of_reaction_ref": 85.56308860416175, "enthalpy_of_reaction_abs_error": 19.065139974060003 }, "000394": { "activation_energy_pred": 105.68667169986293, "activation_energy_ref": 88.08154093375197, "activation_energy_abs_error": 17.60513076611096, "enthalpy_of_reaction_pred": 13.872360913519515, "enthalpy_of_reaction_ref": 15.09988692952902, "enthalpy_of_reaction_abs_error": 1.2275260160095058 }, "003511": { "activation_energy_pred": 71.9853923052433, "activation_energy_ref": 44.32841188865132, "activation_energy_abs_error": 27.656980416591978, "enthalpy_of_reaction_pred": -3.3104497634631116, "enthalpy_of_reaction_ref": -2.5830611419514753, "enthalpy_of_reaction_abs_error": 0.7273886215116363 }, "010106": { "activation_energy_pred": 96.04808327293722, "activation_energy_ref": 78.26093682440114, "activation_energy_abs_error": 17.787146448536078, "enthalpy_of_reaction_pred": -5.922777467931155, "enthalpy_of_reaction_ref": -5.760254883818561, "enthalpy_of_reaction_abs_error": 0.1625225841125939 }, "006063": { "activation_energy_pred": 133.10485256381799, "activation_energy_ref": 82.35580841967021, "activation_energy_abs_error": 50.749044144147774, "enthalpy_of_reaction_pred": 106.5649542901374, "enthalpy_of_reaction_ref": 62.87826508257422, "enthalpy_of_reaction_abs_error": 43.68668920756318 }, "009817": { "activation_energy_pred": 125.9096913432295, "activation_energy_ref": 121.70788179457304, "activation_energy_abs_error": 4.201809548656456, "enthalpy_of_reaction_pred": 19.99781897920184, "enthalpy_of_reaction_ref": 21.333350392698776, "enthalpy_of_reaction_abs_error": 1.3355314134969376 }, "003723": { "activation_energy_pred": 126.2812724391406, "activation_energy_ref": 95.71333579003112, "activation_energy_abs_error": 30.56793664910947, "enthalpy_of_reaction_pred": 6.080417932855198, "enthalpy_of_reaction_ref": 2.0093237914552446, "enthalpy_of_reaction_abs_error": 4.0710941413999535 }, "009219": { "activation_energy_pred": 106.33975362594356, "activation_energy_ref": 99.03987747154315, "activation_energy_abs_error": 7.299876154400408, "enthalpy_of_reaction_pred": 71.29853027948411, "enthalpy_of_reaction_ref": 56.479853857599664, "enthalpy_of_reaction_abs_error": 14.818676421884447 }, "007383": { "activation_energy_pred": 100.82233735354384, "activation_energy_ref": 85.66190433723386, "activation_energy_abs_error": 15.16043301630998, "enthalpy_of_reaction_pred": 58.957533882407006, "enthalpy_of_reaction_ref": 52.96452432623482, "enthalpy_of_reaction_abs_error": 5.993009556172183 }, "010334": { "activation_energy_pred": 131.85498887760332, "activation_energy_ref": 103.16233293895493, "activation_energy_abs_error": 28.692655938648386, "enthalpy_of_reaction_pred": 51.570952097303234, "enthalpy_of_reaction_ref": 53.45607268510503, "enthalpy_of_reaction_abs_error": 1.8851205878017936 }, "006251": { "activation_energy_pred": 88.10975986058475, "activation_energy_ref": 66.3667030101642, "activation_energy_abs_error": 21.743056850420544, "enthalpy_of_reaction_pred": -4.785514113813406, "enthalpy_of_reaction_ref": -4.780453531915555, "enthalpy_of_reaction_abs_error": 0.00506058189785108 }, "001848": { "activation_energy_pred": 105.58533140094369, "activation_energy_ref": 75.47693372756476, "activation_energy_abs_error": 30.10839767337893, "enthalpy_of_reaction_pred": 72.13177273696056, "enthalpy_of_reaction_ref": 43.560002155660186, "enthalpy_of_reaction_abs_error": 28.57177058130037 }, "004506": { "activation_energy_pred": 133.1611527298519, "activation_energy_ref": 122.27157089894172, "activation_energy_abs_error": 10.889581830910174, "enthalpy_of_reaction_pred": 87.43415786803234, "enthalpy_of_reaction_ref": 84.47896976745687, "enthalpy_of_reaction_abs_error": 2.9551881005754694 }, "001074": { "activation_energy_pred": 60.45511829919997, "activation_energy_ref": 51.00883345375769, "activation_energy_abs_error": 9.446284845442278, "enthalpy_of_reaction_pred": 18.25251383180148, "enthalpy_of_reaction_ref": 18.885056945495307, "enthalpy_of_reaction_abs_error": 0.6325431136938278 }, "002295": { "activation_energy_pred": 98.82931147556519, "activation_energy_ref": 87.16584136663005, "activation_energy_abs_error": 11.663470108935144, "enthalpy_of_reaction_pred": 71.90657207279583, "enthalpy_of_reaction_ref": 48.32013599030324, "enthalpy_of_reaction_abs_error": 23.586436082492582 }, "003347": { "activation_energy_pred": 101.66683984422707, "activation_energy_ref": 86.1969208404771, "activation_energy_abs_error": 15.469919003749965, "enthalpy_of_reaction_pred": 35.81816563788743, "enthalpy_of_reaction_ref": 34.93608887826849, "enthalpy_of_reaction_abs_error": 0.8820767596189398 }, "011682": { "activation_energy_pred": 113.54617487973883, "activation_energy_ref": 97.83402964519337, "activation_energy_abs_error": 15.71214523454546, "enthalpy_of_reaction_pred": 3.918491556745721, "enthalpy_of_reaction_ref": 2.5701958177087363, "enthalpy_of_reaction_abs_error": 1.3482957390369847 }, "006635": { "activation_energy_pred": 90.48562686768128, "activation_energy_ref": 87.68967339248047, "activation_energy_abs_error": 2.795953475200804, "enthalpy_of_reaction_pred": 22.745267082209466, "enthalpy_of_reaction_ref": 17.851794612273807, "enthalpy_of_reaction_abs_error": 4.893472469935659 }, "010750": { "activation_energy_pred": 92.21967198184575, "activation_energy_ref": 86.80336611703387, "activation_energy_abs_error": 5.416305864811875, "enthalpy_of_reaction_pred": 12.138315799325937, "enthalpy_of_reaction_ref": 12.037547309329966, "enthalpy_of_reaction_abs_error": 0.10076848999597132 }, "004162": { "activation_energy_pred": 92.51243284530938, "activation_energy_ref": 71.38383334048558, "activation_energy_abs_error": 21.128599504823796, "enthalpy_of_reaction_pred": 64.72267088544322, "enthalpy_of_reaction_ref": 25.287485109467525, "enthalpy_of_reaction_abs_error": 39.4351857759757 }, "001410": { "activation_energy_pred": 86.09421391616343, "activation_energy_ref": 45.79301474313252, "activation_energy_abs_error": 40.30119917303091, "enthalpy_of_reaction_pred": 51.25567116745515, "enthalpy_of_reaction_ref": 11.378825977357337, "enthalpy_of_reaction_abs_error": 39.87684519009781 }, "004350": { "activation_energy_pred": 71.5575110433274, "activation_energy_ref": 93.56665005424293, "activation_energy_abs_error": 22.009139010915533, "enthalpy_of_reaction_pred": 4.639133682125248, "enthalpy_of_reaction_ref": 1.0551051842048764, "enthalpy_of_reaction_abs_error": 3.5840284979203716 }, "005282": { "activation_energy_pred": 152.877470878826, "activation_energy_ref": 115.61830580927199, "activation_energy_abs_error": 37.259165069554, "enthalpy_of_reaction_pred": 105.8893522976141, "enthalpy_of_reaction_ref": 100.66966691799462, "enthalpy_of_reaction_abs_error": 5.219685379619477 }, "001622": { "activation_energy_pred": 80.30655684671365, "activation_energy_ref": 69.337962457299, "activation_energy_abs_error": 10.968594389414648, "enthalpy_of_reaction_pred": 30.71737059421139, "enthalpy_of_reaction_ref": 27.703187535516918, "enthalpy_of_reaction_abs_error": 3.0141830586944707 }, "003175": { "activation_energy_pred": 57.29104896748322, "activation_energy_ref": 53.39470075472491, "activation_energy_abs_error": 3.896348212758312, "enthalpy_of_reaction_pred": 18.30881399786449, "enthalpy_of_reaction_ref": 16.640876697812928, "enthalpy_of_reaction_abs_error": 1.6679373000515625 }, "006407": { "activation_energy_pred": 96.29580400351551, "activation_energy_ref": 78.57869581328123, "activation_energy_abs_error": 17.717108190234285, "enthalpy_of_reaction_pred": 75.26206196905696, "enthalpy_of_reaction_ref": 40.13458324520616, "enthalpy_of_reaction_abs_error": 35.1274787238508 }, "010562": { "activation_energy_pred": 59.85833653915324, "activation_energy_ref": 61.38499270169996, "activation_energy_abs_error": 1.5266561625467148, "enthalpy_of_reaction_pred": -19.322216986649437, "enthalpy_of_reaction_ref": -16.700139129621675, "enthalpy_of_reaction_abs_error": 2.6220778570277616 }, "003949": { "activation_energy_pred": 98.62663087778492, "activation_energy_ref": 98.10185638919938, "activation_energy_abs_error": 0.5247744885855354, "enthalpy_of_reaction_pred": 77.42398834519554, "enthalpy_of_reaction_ref": 58.499257647112245, "enthalpy_of_reaction_abs_error": 18.924730698083295 }, "001883": { "activation_energy_pred": 111.87968996481504, "activation_energy_ref": 106.36949678318342, "activation_energy_abs_error": 5.510193181631621, "enthalpy_of_reaction_pred": 0.7319021585863084, "enthalpy_of_reaction_ref": 0.42751208614208736, "enthalpy_of_reaction_abs_error": 0.304390072444221 }, "000951": { "activation_energy_pred": 80.34033694633399, "activation_energy_ref": 66.23556388875295, "activation_energy_abs_error": 14.104773057581042, "enthalpy_of_reaction_pred": 30.75115069381718, "enthalpy_of_reaction_ref": 32.4877842614369, "enthalpy_of_reaction_abs_error": 1.7366335676197195 }, "008300": { "activation_energy_pred": 108.86200106478645, "activation_energy_ref": 72.60299045406282, "activation_energy_abs_error": 36.259010610723635, "enthalpy_of_reaction_pred": 84.06740793853533, "enthalpy_of_reaction_ref": 61.83214966149535, "enthalpy_of_reaction_abs_error": 22.235258277039975 }, "007348": { "activation_energy_pred": 115.66306112305028, "activation_energy_ref": 109.31806304131169, "activation_energy_abs_error": 6.344998081738595, "enthalpy_of_reaction_pred": 97.714568187861, "enthalpy_of_reaction_ref": 101.6739157869597, "enthalpy_of_reaction_abs_error": 3.9593475990986917 }, "008132": { "activation_energy_pred": 106.29471349314554, "activation_energy_ref": 88.26376045393408, "activation_energy_abs_error": 18.030953039211454, "enthalpy_of_reaction_pred": 19.23213672102429, "enthalpy_of_reaction_ref": 20.112261554051656, "enthalpy_of_reaction_abs_error": 0.8801248330273665 }, "007946": { "activation_energy_pred": 89.53978407810791, "activation_energy_ref": 79.32630950663588, "activation_energy_abs_error": 10.213474571472034, "enthalpy_of_reaction_pred": 27.744721827009926, "enthalpy_of_reaction_ref": 28.732823052472668, "enthalpy_of_reaction_abs_error": 0.9881012254627421 }, "006894": { "activation_energy_pred": 92.51243284528027, "activation_energy_ref": 89.28194630792132, "activation_energy_abs_error": 3.2304865373589564, "enthalpy_of_reaction_pred": 108.97460139688337, "enthalpy_of_reaction_ref": 72.5193503468472, "enthalpy_of_reaction_abs_error": 36.45525105003617 }, "011823": { "activation_energy_pred": 88.54890115573653, "activation_energy_ref": 96.61934679944534, "activation_energy_abs_error": 8.070445643708808, "enthalpy_of_reaction_pred": 51.638512296573026, "enthalpy_of_reaction_ref": 31.776442685193615, "enthalpy_of_reaction_abs_error": 19.86206961137941 }, "002408": { "activation_energy_pred": 131.62978821340948, "activation_energy_ref": 107.1861696485721, "activation_energy_abs_error": 24.44361856483738, "enthalpy_of_reaction_pred": 106.5649542901374, "enthalpy_of_reaction_ref": 77.0290493639186, "enthalpy_of_reaction_abs_error": 29.53590492621879 }, "009484": { "activation_energy_pred": 107.62339741177857, "activation_energy_ref": 64.46311594167491, "activation_energy_abs_error": 43.160281470103655, "enthalpy_of_reaction_pred": 82.53604342209292, "enthalpy_of_reaction_ref": 47.5077695340442, "enthalpy_of_reaction_abs_error": 35.028273888048716 }, "008556": { "activation_energy_pred": 87.17517710421816, "activation_energy_ref": 93.18401072965935, "activation_energy_abs_error": 6.008833625441184, "enthalpy_of_reaction_pred": 42.76560612785397, "enthalpy_of_reaction_ref": 42.97753658791771, "enthalpy_of_reaction_abs_error": 0.2119304600637406 }, "002850": { "activation_energy_pred": 94.93333998523303, "activation_energy_ref": 82.26705988348112, "activation_energy_abs_error": 12.666280101751909, "enthalpy_of_reaction_pred": 65.30819261231227, "enthalpy_of_reaction_ref": 32.206563704647124, "enthalpy_of_reaction_abs_error": 33.101628907665145 }, "003982": { "activation_energy_pred": 76.20790475863032, "activation_energy_ref": 69.53849245229503, "activation_energy_abs_error": 6.669412306335289, "enthalpy_of_reaction_pred": 9.053066700027557, "enthalpy_of_reaction_ref": 10.597029334283434, "enthalpy_of_reaction_abs_error": 1.5439626342558768 }, "005249": { "activation_energy_pred": 72.55965399890556, "activation_energy_ref": 61.19554659444839, "activation_energy_abs_error": 11.364107404457172, "enthalpy_of_reaction_pred": 56.570406842103694, "enthalpy_of_reaction_ref": 43.87461606715806, "enthalpy_of_reaction_abs_error": 12.695790774945635 }, "000509": { "activation_energy_pred": 98.70545111026149, "activation_energy_ref": 74.95016426724032, "activation_energy_abs_error": 23.755286843021167, "enthalpy_of_reaction_pred": 73.87707788436092, "enthalpy_of_reaction_ref": 64.63854750391329, "enthalpy_of_reaction_abs_error": 9.238530380447628 }, "004995": { "activation_energy_pred": 93.45827563485363, "activation_energy_ref": 81.28676173248095, "activation_energy_abs_error": 12.17151390237268, "enthalpy_of_reaction_pred": -1.508844450028846, "enthalpy_of_reaction_ref": -0.25582487278734334, "enthalpy_of_reaction_abs_error": 1.2530195772415027 }, "005847": { "activation_energy_pred": 51.1655909018009, "activation_energy_ref": 28.219062804302666, "activation_energy_abs_error": 22.94652809749823, "enthalpy_of_reaction_pred": -17.329191108670784, "enthalpy_of_reaction_ref": -18.629277692671167, "enthalpy_of_reaction_abs_error": 1.3000865840003826 }, "008764": { "activation_energy_pred": 101.65557981102029, "activation_energy_ref": 88.18526460643625, "activation_energy_abs_error": 13.47031520458404, "enthalpy_of_reaction_pred": 81.25239963628701, "enthalpy_of_reaction_ref": 69.01394092410919, "enthalpy_of_reaction_abs_error": 12.238458712177817 }, "011649": { "activation_energy_pred": 157.5954247934278, "activation_energy_ref": 136.15887168011977, "activation_energy_abs_error": 21.436553113308037, "enthalpy_of_reaction_pred": 23.84875033670687, "enthalpy_of_reaction_ref": 23.95530657848576, "enthalpy_of_reaction_abs_error": 0.10655624177888967 }, "009470": { "activation_energy_pred": 86.40949484598241, "activation_energy_ref": 79.65115703039919, "activation_energy_abs_error": 6.758337815583218, "enthalpy_of_reaction_pred": 39.1849155673699, "enthalpy_of_reaction_ref": 39.75990475655999, "enthalpy_of_reaction_abs_error": 0.5749891891900916 }, "002098": { "activation_energy_pred": 100.9124176192272, "activation_energy_ref": 95.89006937164231, "activation_energy_abs_error": 5.022348247584887, "enthalpy_of_reaction_pred": 74.6878002754238, "enthalpy_of_reaction_ref": 74.1590326052974, "enthalpy_of_reaction_abs_error": 0.528767670126399 }, "006438": { "activation_energy_pred": 90.84594793038559, "activation_energy_ref": 86.77607478978462, "activation_energy_abs_error": 4.069873140600976, "enthalpy_of_reaction_pred": 72.07547257092665, "enthalpy_of_reaction_ref": 68.5708876879944, "enthalpy_of_reaction_abs_error": 3.5045848829322495 }, "003976": { "activation_energy_pred": 127.30593546116143, "activation_energy_ref": 119.0226688910916, "activation_energy_abs_error": 8.283266570069827, "enthalpy_of_reaction_pred": 85.21593132583075, "enthalpy_of_reaction_ref": 66.13305281530484, "enthalpy_of_reaction_abs_error": 19.082878510525916 }, "004961": { "activation_energy_pred": 126.59655336898868, "activation_energy_ref": 106.79246086906642, "activation_energy_abs_error": 19.804092499922263, "enthalpy_of_reaction_pred": 43.64388871812844, "enthalpy_of_reaction_ref": 44.02091870340519, "enthalpy_of_reaction_abs_error": 0.37702998527674936 }, "009642": { "activation_energy_pred": 105.146190105821, "activation_energy_ref": 82.38693690451328, "activation_energy_abs_error": 22.75925320130773, "enthalpy_of_reaction_pred": 73.79825765191345, "enthalpy_of_reaction_ref": 52.39553672034526, "enthalpy_of_reaction_abs_error": 21.402720931568183 }, "008790": { "activation_energy_pred": 108.25395927150385, "activation_energy_ref": 89.20244362144149, "activation_energy_abs_error": 19.051515650062356, "enthalpy_of_reaction_pred": 92.15211178260506, "enthalpy_of_reaction_ref": 78.75182071351446, "enthalpy_of_reaction_abs_error": 13.4002910690906 }, "003378": { "activation_energy_pred": 123.09468304101028, "activation_energy_ref": 87.77071316327783, "activation_energy_abs_error": 35.32396987773245, "enthalpy_of_reaction_pred": 15.775306525843916, "enthalpy_of_reaction_ref": 5.846079727896722, "enthalpy_of_reaction_abs_error": 9.929226797947194 }, "001877": { "activation_energy_pred": 131.57348804737558, "activation_energy_ref": 109.7750519446854, "activation_energy_abs_error": 21.798436102690175, "enthalpy_of_reaction_pred": 78.88779266236816, "enthalpy_of_reaction_ref": 81.06725208665011, "enthalpy_of_reaction_abs_error": 2.1794594242819585 }, "004539": { "activation_energy_pred": 109.67272345582023, "activation_energy_ref": 76.92288273415761, "activation_energy_abs_error": 32.74984072166262, "enthalpy_of_reaction_pred": 17.092730411270168, "enthalpy_of_reaction_ref": 20.938714907242684, "enthalpy_of_reaction_abs_error": 3.845984495972516 }, "000199": { "activation_energy_pred": 75.59986296534771, "activation_energy_ref": 73.10841957293451, "activation_energy_abs_error": 2.4914433924132027, "enthalpy_of_reaction_pred": 49.814386916696094, "enthalpy_of_reaction_ref": 41.86025130399503, "enthalpy_of_reaction_abs_error": 7.954135612701066 }, "009226": { "activation_energy_pred": 70.87064901753911, "activation_energy_ref": 52.67593643197324, "activation_energy_abs_error": 18.194712585565867, "enthalpy_of_reaction_pred": 16.41712841874687, "enthalpy_of_reaction_ref": 15.815210178727284, "enthalpy_of_reaction_abs_error": 0.6019182400195859 }, "010905": { "activation_energy_pred": 110.01052445211099, "activation_energy_ref": 89.26557640609099, "activation_energy_abs_error": 20.74494804602, "enthalpy_of_reaction_pred": 95.89044280801318, "enthalpy_of_reaction_ref": 65.89691197269713, "enthalpy_of_reaction_abs_error": 29.99353083531605 }, "006860": { "activation_energy_pred": 158.11338632105617, "activation_energy_ref": 151.4526811183896, "activation_energy_abs_error": 6.660705202666577, "enthalpy_of_reaction_pred": 62.425624110823264, "enthalpy_of_reaction_ref": 83.91104152298067, "enthalpy_of_reaction_abs_error": 21.485417412157403 }, "009014": { "activation_energy_pred": 91.16122886020457, "activation_energy_ref": 62.48004739661701, "activation_energy_abs_error": 28.681181463587563, "enthalpy_of_reaction_pred": 67.5601992541051, "enthalpy_of_reaction_ref": 56.721491933916695, "enthalpy_of_reaction_abs_error": 10.838707320188405 }, "010139": { "activation_energy_pred": 83.50440627807984, "activation_energy_ref": 78.5020713871927, "activation_energy_abs_error": 5.002334890887141, "enthalpy_of_reaction_pred": 10.111509821697837, "enthalpy_of_reaction_ref": 11.269440349627985, "enthalpy_of_reaction_abs_error": 1.157930527930148 }, "009828": { "activation_energy_pred": 84.65292966540437, "activation_energy_ref": 80.22726329180296, "activation_energy_abs_error": 4.425666373601416, "enthalpy_of_reaction_pred": 77.98699000565102, "enthalpy_of_reaction_ref": 36.88134094275301, "enthalpy_of_reaction_abs_error": 41.10564906289801 }, "001279": { "activation_energy_pred": 120.88771653201547, "activation_energy_ref": 125.98229269162402, "activation_energy_abs_error": 5.09457615960855, "enthalpy_of_reaction_pred": 85.64381258780486, "enthalpy_of_reaction_ref": 87.8441349065688, "enthalpy_of_reaction_abs_error": 2.200322318763938 }, "004357": { "activation_energy_pred": 59.18273454660084, "activation_energy_ref": 60.49985993572045, "activation_energy_abs_error": 1.3171253891196102, "enthalpy_of_reaction_pred": 14.39032244111877, "enthalpy_of_reaction_ref": 11.629880648804829, "enthalpy_of_reaction_abs_error": 2.760441792313941 }, "005285": { "activation_energy_pred": 158.66512794827577, "activation_energy_ref": 111.72092612201232, "activation_energy_abs_error": 46.94420182626345, "enthalpy_of_reaction_pred": 101.48667931288946, "enthalpy_of_reaction_ref": 83.55522835295415, "enthalpy_of_reaction_abs_error": 17.93145095993532 }, "001625": { "activation_energy_pred": 114.28933707153192, "activation_energy_ref": 75.40385134131066, "activation_energy_abs_error": 38.88548573022126, "enthalpy_of_reaction_pred": 100.70973702144693, "enthalpy_of_reaction_ref": 65.81291951896856, "enthalpy_of_reaction_abs_error": 34.89681750247837 }, "009448": { "activation_energy_pred": 103.27702459311695, "activation_energy_ref": 79.5453677221085, "activation_energy_abs_error": 23.731656871008454, "enthalpy_of_reaction_pred": 104.0427068513527, "enthalpy_of_reaction_ref": 64.54141136261751, "enthalpy_of_reaction_abs_error": 39.501295488735195 }, "003172": { "activation_energy_pred": 106.21589326066896, "activation_energy_ref": 111.81018400762696, "activation_energy_abs_error": 5.594290746957995, "enthalpy_of_reaction_pred": 55.579523919703206, "enthalpy_of_reaction_ref": 24.214523202594137, "enthalpy_of_reaction_abs_error": 31.36500071710907 }, "006400": { "activation_energy_pred": 60.3762980667525, "activation_energy_ref": 47.91201256567729, "activation_energy_abs_error": 12.46428550107521, "enthalpy_of_reaction_pred": -12.836437858291902, "enthalpy_of_reaction_ref": -10.77090894014691, "enthalpy_of_reaction_abs_error": 2.0655289181449916 }, "010565": { "activation_energy_pred": 106.79015495433123, "activation_energy_ref": 82.38359027108527, "activation_energy_abs_error": 24.40656468324596, "enthalpy_of_reaction_pred": 74.85670077355462, "enthalpy_of_reaction_ref": 52.08459166830289, "enthalpy_of_reaction_abs_error": 22.77210910525173 }, "002292": { "activation_energy_pred": 99.69633403263288, "activation_energy_ref": 88.08839302317938, "activation_energy_abs_error": 11.607941009453498, "enthalpy_of_reaction_pred": 7.90454331273213, "enthalpy_of_reaction_ref": 6.5464167336176615, "enthalpy_of_reaction_abs_error": 1.3581265791144688 }, "003340": { "activation_energy_pred": 25.222474388196133, "activation_energy_ref": 49.77257218959858, "activation_energy_abs_error": 24.550097801402444, "enthalpy_of_reaction_pred": -18.894335724733537, "enthalpy_of_reaction_ref": -19.679449774121167, "enthalpy_of_reaction_abs_error": 0.7851140493876301 }, "006632": { "activation_energy_pred": 102.9392235968553, "activation_energy_ref": 90.53169569943566, "activation_energy_abs_error": 12.40752789741964, "enthalpy_of_reaction_pred": 38.531833641260164, "enthalpy_of_reaction_ref": 0.7212751135521103, "enthalpy_of_reaction_abs_error": 37.810558527708054 }, "011685": { "activation_energy_pred": 105.68667169983382, "activation_energy_ref": 88.99443120381329, "activation_energy_abs_error": 16.69224049602053, "enthalpy_of_reaction_pred": 9.683628559752833, "enthalpy_of_reaction_ref": 10.7274987148121, "enthalpy_of_reaction_abs_error": 1.0438701550592668 }, "010757": { "activation_energy_pred": 101.70061994384741, "activation_energy_ref": 109.76524359540781, "activation_energy_abs_error": 8.064623651560396, "enthalpy_of_reaction_pred": 87.42289783482556, "enthalpy_of_reaction_ref": 71.59277704497799, "enthalpy_of_reaction_abs_error": 15.83012078984757 }, "004165": { "activation_energy_pred": 141.2571166071575, "activation_energy_ref": 121.65467012257432, "activation_energy_abs_error": 19.602446484583197, "enthalpy_of_reaction_pred": 5.618756571318954, "enthalpy_of_reaction_ref": 5.973105336568551, "enthalpy_of_reaction_abs_error": 0.3543487652495969 }, "004959": { "activation_energy_pred": 98.52529057889478, "activation_energy_ref": 119.52868379009305, "activation_energy_abs_error": 21.003393211198272, "enthalpy_of_reaction_pred": 34.25302102181013, "enthalpy_of_reaction_ref": 33.862493500550045, "enthalpy_of_reaction_abs_error": 0.3905275212600827 }, "001417": { "activation_energy_pred": 65.44331301082275, "activation_energy_ref": 58.069978870858904, "activation_energy_abs_error": 7.373334139963845, "enthalpy_of_reaction_pred": 4.413933017931413, "enthalpy_of_reaction_ref": 5.937843384221196, "enthalpy_of_reaction_abs_error": 1.5239103662897833 }, "003724": { "activation_energy_pred": 73.22399595822208, "activation_energy_ref": 61.66079540463397, "activation_energy_abs_error": 11.563200553588104, "enthalpy_of_reaction_pred": 37.10180942370789, "enthalpy_of_reaction_ref": 19.358645168074872, "enthalpy_of_reaction_abs_error": 17.74316425563302 }, "010333": { "activation_energy_pred": 104.4705881132686, "activation_energy_ref": 88.24308050354011, "activation_energy_abs_error": 16.22750760972849, "enthalpy_of_reaction_pred": 10.381750618718797, "enthalpy_of_reaction_ref": 9.951259295397904, "enthalpy_of_reaction_abs_error": 0.43049132332089357 }, "007384": { "activation_energy_pred": 93.09795457214932, "activation_energy_ref": 77.46275013653212, "activation_energy_abs_error": 15.635204435617197, "enthalpy_of_reaction_pred": 65.105512014532, "enthalpy_of_reaction_ref": 57.21721203843481, "enthalpy_of_reaction_abs_error": 7.888299976097187 }, "006256": { "activation_energy_pred": 64.92535148319439, "activation_energy_ref": 54.69615184224676, "activation_energy_abs_error": 10.229199640947627, "enthalpy_of_reaction_pred": -5.584976471669506, "enthalpy_of_reaction_ref": -5.19397046303493, "enthalpy_of_reaction_abs_error": 0.3910060086345766 }, "004501": { "activation_energy_pred": 60.52267849846976, "activation_energy_ref": 88.09066008936497, "activation_energy_abs_error": 27.567981590895215, "enthalpy_of_reaction_pred": 24.940973557997495, "enthalpy_of_reaction_ref": 24.38488473946927, "enthalpy_of_reaction_abs_error": 0.5560888185282238 }, "001073": { "activation_energy_pred": 160.7257140255242, "activation_energy_ref": 165.102253144345, "activation_energy_abs_error": 4.376539118820801, "enthalpy_of_reaction_pred": 53.44011760997819, "enthalpy_of_reaction_ref": 51.02635408239439, "enthalpy_of_reaction_abs_error": 2.4137635275837965 }, "004733": { "activation_energy_pred": 110.3708455147862, "activation_energy_ref": 89.92808984033763, "activation_energy_abs_error": 20.442755674448563, "enthalpy_of_reaction_pred": 95.57516187813599, "enthalpy_of_reaction_ref": 69.4177878718474, "enthalpy_of_reaction_abs_error": 26.15737400628859 }, "001241": { "activation_energy_pred": 123.71398486747057, "activation_energy_ref": 97.84944510509376, "activation_energy_abs_error": 25.864539762376808, "enthalpy_of_reaction_pred": 12.881477991119027, "enthalpy_of_reaction_ref": 18.681135889462894, "enthalpy_of_reaction_abs_error": 5.799657898343867 }, "000393": { "activation_energy_pred": 55.759684451069916, "activation_energy_ref": 40.309227722289506, "activation_energy_abs_error": 15.45045672878041, "enthalpy_of_reaction_pred": -5.13457514331094, "enthalpy_of_reaction_ref": -5.14485441983561, "enthalpy_of_reaction_abs_error": 0.010279276524670422 }, "003516": { "activation_energy_pred": 94.32529819195042, "activation_energy_ref": 57.468190530198626, "activation_energy_abs_error": 36.8571076617518, "enthalpy_of_reaction_pred": -17.858412669505924, "enthalpy_of_reaction_ref": -18.54467893927358, "enthalpy_of_reaction_abs_error": 0.6862662697676569 }, "006858": { "activation_energy_pred": 166.3782506964635, "activation_energy_ref": 123.18094510797528, "activation_energy_abs_error": 43.197305588488234, "enthalpy_of_reaction_pred": 57.20096870182897, "enthalpy_of_reaction_ref": 58.37785640565562, "enthalpy_of_reaction_abs_error": 1.176887703826651 }, "010101": { "activation_energy_pred": 102.98426372968243, "activation_energy_ref": 72.0971515714773, "activation_energy_abs_error": 30.887112158205127, "enthalpy_of_reaction_pred": 82.15320229300414, "enthalpy_of_reaction_ref": 65.41550636288594, "enthalpy_of_reaction_abs_error": 16.737695930118207 }, "009810": { "activation_energy_pred": 89.26954328108695, "activation_energy_ref": 72.96536097230273, "activation_energy_abs_error": 16.30418230878422, "enthalpy_of_reaction_pred": 10.111509821697837, "enthalpy_of_reaction_ref": 13.056496528472053, "enthalpy_of_reaction_abs_error": 2.944986706774216 }, "006064": { "activation_energy_pred": 116.06842231855262, "activation_energy_ref": 107.50830118602607, "activation_energy_abs_error": 8.560121132526547, "enthalpy_of_reaction_pred": 41.7634631722467, "enthalpy_of_reaction_ref": 41.259075914509594, "enthalpy_of_reaction_abs_error": 0.5043872577371076 }, "008338": { "activation_energy_pred": 107.37567668120028, "activation_energy_ref": 96.36037320975447, "activation_energy_abs_error": 11.015303471445804, "enthalpy_of_reaction_pred": 120.09951420739526, "enthalpy_of_reaction_ref": 84.60015307489084, "enthalpy_of_reaction_abs_error": 35.49936113250442 }, "002602": { "activation_energy_pred": 84.34890876876307, "activation_energy_ref": 79.1832092392724, "activation_energy_abs_error": 5.1656995294906665, "enthalpy_of_reaction_pred": 53.38381744394428, "enthalpy_of_reaction_ref": 59.403666060141404, "enthalpy_of_reaction_abs_error": 6.019848616197123 }, "007370": { "activation_energy_pred": 111.42928863642737, "activation_energy_ref": 95.37948237609817, "activation_energy_abs_error": 16.049806260329206, "enthalpy_of_reaction_pred": 104.98854964086786, "enthalpy_of_reaction_ref": 79.57558060795418, "enthalpy_of_reaction_abs_error": 25.41296903291368 }, "011215": { "activation_energy_pred": 98.71671114346827, "activation_energy_ref": 99.09410269669024, "activation_energy_abs_error": 0.37739155322196893, "enthalpy_of_reaction_pred": 20.234279676602455, "enthalpy_of_reaction_ref": 19.800019941991195, "enthalpy_of_reaction_abs_error": 0.4342597346112598 }, "005427": { "activation_energy_pred": 108.83948099837289, "activation_energy_ref": 83.51383613527287, "activation_energy_abs_error": 25.325644863100024, "enthalpy_of_reaction_pred": 15.26860503142234, "enthalpy_of_reaction_ref": 16.894590126757976, "enthalpy_of_reaction_abs_error": 1.6259850953356363 }, "000969": { "activation_energy_pred": 106.70007468864787, "activation_energy_ref": 94.34637924196431, "activation_energy_abs_error": 12.35369544668356, "enthalpy_of_reaction_pred": 28.09378285650746, "enthalpy_of_reaction_ref": 30.40760329499608, "enthalpy_of_reaction_abs_error": 2.3138204384886194 }, "001087": { "activation_energy_pred": 102.55638246773742, "activation_energy_ref": 81.26554111987934, "activation_energy_abs_error": 21.290841347858077, "enthalpy_of_reaction_pred": 88.21110015944578, "enthalpy_of_reaction_ref": 44.13137668202398, "enthalpy_of_reaction_abs_error": 44.079723477421794 }, "000155": { "activation_energy_pred": 75.4872626332508, "activation_energy_ref": 59.71355551574379, "activation_energy_abs_error": 15.773707117507001, "enthalpy_of_reaction_pred": 38.64443397335708, "enthalpy_of_reaction_ref": 27.25557801598916, "enthalpy_of_reaction_abs_error": 11.388855957367923 }, "005615": { "activation_energy_pred": 112.96065315286978, "activation_energy_ref": 84.97099390396033, "activation_energy_abs_error": 27.989659248909447, "enthalpy_of_reaction_pred": 90.9585482624534, "enthalpy_of_reaction_ref": 68.62817967735464, "enthalpy_of_reaction_abs_error": 22.330368585098768 }, "000367": { "activation_energy_pred": 88.86418208555551, "activation_energy_ref": 100.96623867773451, "activation_energy_abs_error": 12.102056592178997, "enthalpy_of_reaction_pred": 69.17038400299498, "enthalpy_of_reaction_ref": 72.06594213790959, "enthalpy_of_reaction_abs_error": 2.8955581349146087 }, "002430": { "activation_energy_pred": 65.17307221380179, "activation_energy_ref": 72.23428510237136, "activation_energy_abs_error": 7.061212888569571, "enthalpy_of_reaction_pred": -30.67233046135516, "enthalpy_of_reaction_ref": -27.73284011814394, "enthalpy_of_reaction_abs_error": 2.9394903432112187 }, "007142": { "activation_energy_pred": 95.10224048339296, "activation_energy_ref": 70.8903416476096, "activation_energy_abs_error": 24.21189883578336, "enthalpy_of_reaction_pred": 99.60625376697863, "enthalpy_of_reaction_ref": 70.49923100823071, "enthalpy_of_reaction_abs_error": 29.107022758747917 }, "008936": { "activation_energy_pred": 94.65183915500529, "activation_energy_ref": 80.18417196683004, "activation_energy_abs_error": 14.467667188175255, "enthalpy_of_reaction_pred": 98.00732905129553, "enthalpy_of_reaction_ref": 71.73127045159345, "enthalpy_of_reaction_abs_error": 26.276058599702083 }, "011027": { "activation_energy_pred": 67.24491832425701, "activation_energy_ref": 68.7344119445479, "activation_energy_abs_error": 1.4894936202908866, "enthalpy_of_reaction_pred": 24.468052163225366, "enthalpy_of_reaction_ref": 26.26399404471158, "enthalpy_of_reaction_abs_error": 1.7959418814862147 }, "006090": { "activation_energy_pred": 110.51722594650346, "activation_energy_ref": 84.36144490283914, "activation_energy_abs_error": 26.15578104366432, "enthalpy_of_reaction_pred": 78.82023246312747, "enthalpy_of_reaction_ref": 51.424065932951635, "enthalpy_of_reaction_abs_error": 27.396166530175833 }, "005271": { "activation_energy_pred": 101.0925781505648, "activation_energy_ref": 81.7995108118921, "activation_energy_abs_error": 19.2930673386727, "enthalpy_of_reaction_pred": 85.31727162472089, "enthalpy_of_reaction_ref": 77.68447112562717, "enthalpy_of_reaction_abs_error": 7.632800499093719 }, "000703": { "activation_energy_pred": 118.01640806370415, "activation_energy_ref": 128.59249782166444, "activation_energy_abs_error": 10.57608975796029, "enthalpy_of_reaction_pred": 122.50916131411213, "enthalpy_of_reaction_ref": 94.31482235642034, "enthalpy_of_reaction_abs_error": 28.194338957691798 }, "002054": { "activation_energy_pred": 98.8180514423293, "activation_energy_ref": 52.99819623239455, "activation_energy_abs_error": 45.81985520993476, "enthalpy_of_reaction_pred": 20.313099909049924, "enthalpy_of_reaction_ref": 19.072989311767742, "enthalpy_of_reaction_abs_error": 1.2401105972821824 }, "003186": { "activation_energy_pred": 83.6507867097971, "activation_energy_ref": 59.58449891000055, "activation_energy_abs_error": 24.066287799796555, "enthalpy_of_reaction_pred": 64.10336905895383, "enthalpy_of_reaction_ref": 32.09475714544533, "enthalpy_of_reaction_abs_error": 32.0086119135085 }, "011443": { "activation_energy_pred": 58.93501381599344, "activation_energy_ref": 46.23098534104065, "activation_energy_abs_error": 12.704028474952793, "enthalpy_of_reaction_pred": -5.337255741062108, "enthalpy_of_reaction_ref": -6.964655234041857, "enthalpy_of_reaction_abs_error": 1.6273994929797482 }, "002868": { "activation_energy_pred": 102.06094100655173, "activation_energy_ref": 62.01983911881689, "activation_energy_abs_error": 40.04110188773484, "enthalpy_of_reaction_pred": 19.479857451602584, "enthalpy_of_reaction_ref": 19.80914198415121, "enthalpy_of_reaction_abs_error": 0.3292845325486269 }, "007526": { "activation_energy_pred": 140.8404953783902, "activation_energy_ref": 143.01798440536368, "activation_energy_abs_error": 2.1774890269734897, "enthalpy_of_reaction_pred": 91.46524975684588, "enthalpy_of_reaction_ref": 92.96931947791018, "enthalpy_of_reaction_abs_error": 1.5040697210642975 }, "010591": { "activation_energy_pred": 109.47004285806906, "activation_energy_ref": 89.57935497700237, "activation_energy_abs_error": 19.890687881066697, "enthalpy_of_reaction_pred": 40.1082382905297, "enthalpy_of_reaction_ref": 1.1227752386766952, "enthalpy_of_reaction_abs_error": 38.985463051853 }, "002266": { "activation_energy_pred": 125.98851157570607, "activation_energy_ref": 121.49039028186235, "activation_energy_abs_error": 4.498121293843724, "enthalpy_of_reaction_pred": 71.33231037913356, "enthalpy_of_reaction_ref": 57.20816222258145, "enthalpy_of_reaction_abs_error": 14.12414815655211 }, "011671": { "activation_energy_pred": 64.88031135036726, "activation_energy_ref": 82.40366492592148, "activation_energy_abs_error": 17.52335357555421, "enthalpy_of_reaction_pred": 12.566197061270941, "enthalpy_of_reaction_ref": 12.757997498934856, "enthalpy_of_reaction_abs_error": 0.19180043766391464 }, "007714": { "activation_energy_pred": 85.66633265418932, "activation_energy_ref": 72.61615510034608, "activation_energy_abs_error": 13.050177553843241, "enthalpy_of_reaction_pred": 88.7515817534586, "enthalpy_of_reaction_ref": 68.33875832502963, "enthalpy_of_reaction_abs_error": 20.412823428428965 }, "004191": { "activation_energy_pred": 70.5666281208978, "activation_energy_ref": 53.261912664049305, "activation_energy_abs_error": 17.3047154568485, "enthalpy_of_reaction_pred": 36.651408095349325, "enthalpy_of_reaction_ref": 28.758819890470477, "enthalpy_of_reaction_abs_error": 7.892588204878848 }, "005043": { "activation_energy_pred": 95.55264181172242, "activation_energy_ref": 86.9399475651444, "activation_energy_abs_error": 8.61269424657803, "enthalpy_of_reaction_pred": 85.51995222250116, "enthalpy_of_reaction_ref": 64.27856798487483, "enthalpy_of_reaction_abs_error": 21.241384237626335 }, "000531": { "activation_energy_pred": 109.84162395398016, "activation_energy_ref": 75.93237130198395, "activation_energy_abs_error": 33.90925265199621, "enthalpy_of_reaction_pred": 46.6165374853299, "enthalpy_of_reaction_ref": 37.70745205224375, "enthalpy_of_reaction_abs_error": 8.909085433086148 }, "010902": { "activation_energy_pred": 97.64700798862032, "activation_energy_ref": 93.2381330433418, "activation_energy_abs_error": 4.408874945278512, "enthalpy_of_reaction_pred": 27.90236229193397, "enthalpy_of_reaction_ref": 30.66113298921846, "enthalpy_of_reaction_abs_error": 2.75877069728449 }, "003529": { "activation_energy_pred": 84.92317046242533, "activation_energy_ref": 60.35928049945505, "activation_energy_abs_error": 24.56388996297028, "enthalpy_of_reaction_pred": 64.37360985594569, "enthalpy_of_reaction_ref": 29.022340162686305, "enthalpy_of_reaction_abs_error": 35.35126969325938 }, "009013": { "activation_energy_pred": 85.73389285345911, "activation_energy_ref": 70.56044806927093, "activation_energy_abs_error": 15.173444784188177, "enthalpy_of_reaction_pred": 42.02244393606088, "enthalpy_of_reaction_ref": 7.418656188441673, "enthalpy_of_reaction_abs_error": 34.60378774761921 }, "006867": { "activation_energy_pred": 121.40567805964383, "activation_energy_ref": 87.16503507978632, "activation_energy_abs_error": 34.24064297985751, "enthalpy_of_reaction_pred": 78.05455020492082, "enthalpy_of_reaction_ref": 69.99504442085163, "enthalpy_of_reaction_abs_error": 8.059505784069188 }, "007189": { "activation_energy_pred": 113.03947338534635, "activation_energy_ref": 96.4500869809417, "activation_energy_abs_error": 16.58938640440465, "enthalpy_of_reaction_pred": 23.060548012057552, "enthalpy_of_reaction_ref": 23.110524301679106, "enthalpy_of_reaction_abs_error": 0.049976289621554315 }, "001870": { "activation_energy_pred": 131.52844791451935, "activation_energy_ref": 130.39670402204501, "activation_energy_abs_error": 1.1317438924743328, "enthalpy_of_reaction_pred": 12.735097559401765, "enthalpy_of_reaction_ref": 11.655206302733859, "enthalpy_of_reaction_abs_error": 1.0798912566679064 }, "009221": { "activation_energy_pred": 134.89519784404547, "activation_energy_ref": 111.19577657734044, "activation_energy_abs_error": 23.69942126670503, "enthalpy_of_reaction_pred": 115.75314138870453, "enthalpy_of_reaction_ref": 74.9329416428518, "enthalpy_of_reaction_abs_error": 40.82019974585273 }, "006269": { "activation_energy_pred": 104.94350950804073, "activation_energy_ref": 83.19687389518367, "activation_energy_abs_error": 21.746635612857062, "enthalpy_of_reaction_pred": 34.4557016195904, "enthalpy_of_reaction_ref": 38.78744250428281, "enthalpy_of_reaction_abs_error": 4.331740884692408 }, "005088": { "activation_energy_pred": 126.27001240593381, "activation_energy_ref": 101.69737805158366, "activation_energy_abs_error": 24.572634354350157, "enthalpy_of_reaction_pred": 64.06958895930438, "enthalpy_of_reaction_ref": 34.78533920799964, "enthalpy_of_reaction_abs_error": 29.284249751304742 }, "004966": { "activation_energy_pred": 60.961819793621544, "activation_energy_ref": 57.529786481376505, "activation_energy_abs_error": 3.4320333122450393, "enthalpy_of_reaction_pred": 14.93080403516069, "enthalpy_of_reaction_ref": 14.623627399181714, "enthalpy_of_reaction_abs_error": 0.30717663597897626 }, "001428": { "activation_energy_pred": 75.05938137132034, "activation_energy_ref": 73.9776076375565, "activation_energy_abs_error": 1.0817737337638391, "enthalpy_of_reaction_pred": 54.52108079806203, "enthalpy_of_reaction_ref": 58.90410961396992, "enthalpy_of_reaction_abs_error": 4.383028815907892 }, "009645": { "activation_energy_pred": 122.86948237681645, "activation_energy_ref": 110.8151329838438, "activation_energy_abs_error": 12.054349392972654, "enthalpy_of_reaction_pred": 8.580145305284532, "enthalpy_of_reaction_ref": 5.174372401670553, "enthalpy_of_reaction_abs_error": 3.405772903613979 }, "008797": { "activation_energy_pred": 103.74994598791818, "activation_energy_ref": 106.32708894144162, "activation_energy_abs_error": 2.5771429535234347, "enthalpy_of_reaction_pred": 30.6498103949707, "enthalpy_of_reaction_ref": 32.482041169452714, "enthalpy_of_reaction_abs_error": 1.8322307744820137 }, "010768": { "activation_energy_pred": 101.90330054162769, "activation_energy_ref": 78.10625869402429, "activation_energy_abs_error": 23.797041847603396, "enthalpy_of_reaction_pred": 19.502377518016146, "enthalpy_of_reaction_ref": 20.331100643321406, "enthalpy_of_reaction_abs_error": 0.8287231253052596 }, "009477": { "activation_energy_pred": 60.06101713690441, "activation_energy_ref": 55.61708640694269, "activation_energy_abs_error": 4.443930729961721, "enthalpy_of_reaction_pred": -18.35385413072072, "enthalpy_of_reaction_ref": -18.102256099053193, "enthalpy_of_reaction_abs_error": 0.2515980316675268 }, "011488": { "activation_energy_pred": 85.44113199002459, "activation_energy_ref": 86.1482226557564, "activation_energy_abs_error": 0.7070906657318119, "enthalpy_of_reaction_pred": 28.510404085245682, "enthalpy_of_reaction_ref": 27.980415375204757, "enthalpy_of_reaction_abs_error": 0.5299887100409251 }, "003971": { "activation_energy_pred": 83.7746470751008, "activation_energy_ref": 59.82363579646335, "activation_energy_abs_error": 23.951011278637452, "enthalpy_of_reaction_pred": 69.49692496607895, "enthalpy_of_reaction_ref": 33.85112020550878, "enthalpy_of_reaction_abs_error": 35.64580476057017 }, "004368": { "activation_energy_pred": 122.26144058353384, "activation_energy_ref": 90.04782178119058, "activation_energy_abs_error": 32.21361880234326, "enthalpy_of_reaction_pred": 111.92473009764217, "enthalpy_of_reaction_ref": 89.55274267768255, "enthalpy_of_reaction_abs_error": 22.371987419959623 }, "004992": { "activation_energy_pred": 109.1435018950142, "activation_energy_ref": 87.53504872586927, "activation_energy_abs_error": 21.608453169144923, "enthalpy_of_reaction_pred": 17.137770544126397, "enthalpy_of_reaction_ref": 17.347831543680513, "enthalpy_of_reaction_abs_error": 0.21006099955411628 }, "005840": { "activation_energy_pred": 71.77145167428534, "activation_energy_ref": 67.47457452287199, "activation_energy_abs_error": 4.296877151413355, "enthalpy_of_reaction_pred": 4.008571822429076, "enthalpy_of_reaction_ref": 6.754358493810287, "enthalpy_of_reaction_abs_error": 2.745786671381211 }, "002259": { "activation_energy_pred": 65.19559228021535, "activation_energy_ref": 60.76288755025598, "activation_energy_abs_error": 4.432704729959369, "enthalpy_of_reaction_pred": 1.1823034869448747, "enthalpy_of_reaction_ref": 4.330252649378963, "enthalpy_of_reaction_abs_error": 3.147949162434088 }, "008763": { "activation_energy_pred": 82.87384441838367, "activation_energy_ref": 92.31151713358122, "activation_energy_abs_error": 9.43767271519755, "enthalpy_of_reaction_pred": 16.867529747105436, "enthalpy_of_reaction_ref": 19.09277957933955, "enthalpy_of_reaction_abs_error": 2.2252498322341125 }, "009483": { "activation_energy_pred": 71.6138112093322, "activation_energy_ref": 63.26644443703117, "activation_energy_abs_error": 8.34736677230103, "enthalpy_of_reaction_pred": 25.109874056099216, "enthalpy_of_reaction_ref": 25.999099213047884, "enthalpy_of_reaction_abs_error": 0.8892251569486689 }, "008551": { "activation_energy_pred": 99.29097283713054, "activation_energy_ref": 93.16955912433332, "activation_energy_abs_error": 6.121413712797221, "enthalpy_of_reaction_pred": 81.65776083181845, "enthalpy_of_reaction_ref": 80.16870235285023, "enthalpy_of_reaction_abs_error": 1.489058478968218 }, "002857": { "activation_energy_pred": 120.47109530330636, "activation_energy_ref": 110.82445758604445, "activation_energy_abs_error": 9.64663771726191, "enthalpy_of_reaction_pred": 25.019793790444965, "enthalpy_of_reaction_ref": 25.603765309555456, "enthalpy_of_reaction_abs_error": 0.5839715191104915 }, "007519": { "activation_energy_pred": 132.71075140149333, "activation_energy_ref": 107.68179801109363, "activation_energy_abs_error": 25.028953390399693, "enthalpy_of_reaction_pred": 30.829970926279202, "enthalpy_of_reaction_ref": 31.888417793466942, "enthalpy_of_reaction_abs_error": 1.0584468671877403 }, "003985": { "activation_energy_pred": 101.61053967816406, "activation_energy_ref": 101.83156636692001, "activation_energy_abs_error": 0.22102668875595555, "enthalpy_of_reaction_pred": 29.005845546431374, "enthalpy_of_reaction_ref": 30.444143735134276, "enthalpy_of_reaction_abs_error": 1.4382981887029018 }, "007941": { "activation_energy_pred": 174.9133558688918, "activation_energy_ref": 158.50563220336335, "activation_energy_abs_error": 16.407723665528465, "enthalpy_of_reaction_pred": 101.20517848266172, "enthalpy_of_reaction_ref": 104.50834108807612, "enthalpy_of_reaction_abs_error": 3.3031626054144 }, "008135": { "activation_energy_pred": 121.20299746189266, "activation_energy_ref": 116.3408849502448, "activation_energy_abs_error": 4.862112511647865, "enthalpy_of_reaction_pred": 36.7302283278259, "enthalpy_of_reaction_ref": 37.34900497409399, "enthalpy_of_reaction_abs_error": 0.6187766462680884 }, "011824": { "activation_energy_pred": 81.22987956984434, "activation_energy_ref": 74.1031468018191, "activation_energy_abs_error": 7.126732768025249, "enthalpy_of_reaction_pred": 8.917946301517077, "enthalpy_of_reaction_ref": 13.32545504855807, "enthalpy_of_reaction_abs_error": 4.407508747040993 }, "006893": { "activation_energy_pred": 121.04535699693952, "activation_energy_ref": 121.64385317749111, "activation_energy_abs_error": 0.5984961805515923, "enthalpy_of_reaction_pred": 69.96984636082198, "enthalpy_of_reaction_ref": 73.1832208331034, "enthalpy_of_reaction_abs_error": 3.21337447228143 }, "008909": { "activation_energy_pred": 97.62448792220675, "activation_energy_ref": 96.50117741996655, "activation_energy_abs_error": 1.1233105022402015, "enthalpy_of_reaction_pred": 79.13551339300466, "enthalpy_of_reaction_ref": 75.72865707310848, "enthalpy_of_reaction_abs_error": 3.4068563198961783 }, "011018": { "activation_energy_pred": 154.2849750299647, "activation_energy_ref": 146.96075298072537, "activation_energy_abs_error": 7.324222049239324, "enthalpy_of_reaction_pred": 130.23354409550666, "enthalpy_of_reaction_ref": 120.3048666708637, "enthalpy_of_reaction_abs_error": 9.928677424642956 }, "000358": { "activation_energy_pred": 66.17521516937995, "activation_energy_ref": 50.898922537919134, "activation_energy_abs_error": 15.27629263146082, "enthalpy_of_reaction_pred": -3.794631191442022, "enthalpy_of_reaction_ref": -4.644090708170552, "enthalpy_of_reaction_abs_error": 0.8494595167285297 }, "001884": { "activation_energy_pred": 96.11564347220701, "activation_energy_ref": 84.65966607123846, "activation_energy_abs_error": 11.45597740096855, "enthalpy_of_reaction_pred": 12.622497227333952, "enthalpy_of_reaction_ref": 15.376744538662024, "enthalpy_of_reaction_abs_error": 2.754247311328072 }, "005418": { "activation_energy_pred": 109.24484219390433, "activation_energy_ref": 80.34700357852853, "activation_energy_abs_error": 28.897838615375804, "enthalpy_of_reaction_pred": 92.39983251321246, "enthalpy_of_reaction_ref": 45.40897939831484, "enthalpy_of_reaction_abs_error": 46.99085311489762 }, "000956": { "activation_energy_pred": 148.12573686463293, "activation_energy_ref": 115.73155971904634, "activation_energy_abs_error": 32.39417714558658, "enthalpy_of_reaction_pred": 37.439610419998644, "enthalpy_of_reaction_ref": 38.53483989255619, "enthalpy_of_reaction_abs_error": 1.0952294725575484 }, "008307": { "activation_energy_pred": 103.27702459311695, "activation_energy_ref": 93.41146213520551, "activation_energy_abs_error": 9.865562457911437, "enthalpy_of_reaction_pred": 73.05509546009125, "enthalpy_of_reaction_ref": 86.27955034375191, "enthalpy_of_reaction_abs_error": 13.224454883660655 }, "004537": { "activation_energy_pred": 93.79607663111528, "activation_energy_ref": 85.72468923061388, "activation_energy_abs_error": 8.071387400501408, "enthalpy_of_reaction_pred": 58.73233321821317, "enthalpy_of_reaction_ref": 64.46247676058556, "enthalpy_of_reaction_abs_error": 5.730143542372389 }, "001879": { "activation_energy_pred": 88.18858009303221, "activation_energy_ref": 131.14644710585708, "activation_energy_abs_error": 42.95786701282486, "enthalpy_of_reaction_pred": 73.95589811680838, "enthalpy_of_reaction_ref": 73.64196990037453, "enthalpy_of_reaction_abs_error": 0.31392821643385105 }, "000197": { "activation_energy_pred": 85.17089119300363, "activation_energy_ref": 70.14386060889228, "activation_energy_abs_error": 15.027030584111344, "enthalpy_of_reaction_pred": -0.7431621918221936, "enthalpy_of_reaction_ref": -1.951567005860852, "enthalpy_of_reaction_abs_error": 1.2084048140386585 }, "001045": { "activation_energy_pred": 151.24476606352255, "activation_energy_ref": 112.65735075750854, "activation_energy_abs_error": 38.58741530601401, "enthalpy_of_reaction_pred": 92.35479238035623, "enthalpy_of_reaction_ref": 74.40954793235869, "enthalpy_of_reaction_abs_error": 17.94524444799754 }, "009228": { "activation_energy_pred": 77.2663478802715, "activation_energy_ref": 77.17241651093354, "activation_energy_abs_error": 0.09393136933795176, "enthalpy_of_reaction_pred": 81.16231937060365, "enthalpy_of_reaction_ref": 29.66224292543484, "enthalpy_of_reaction_abs_error": 51.500076445168816 }, "003712": { "activation_energy_pred": 136.13380149702425, "activation_energy_ref": 112.33039530392853, "activation_energy_abs_error": 23.803406193095725, "enthalpy_of_reaction_pred": 74.00093824966461, "enthalpy_of_reaction_ref": 71.2469415262749, "enthalpy_of_reaction_abs_error": 2.7539967233897187 }, "006260": { "activation_energy_pred": 125.56063031376107, "activation_energy_ref": 122.5202260997612, "activation_energy_abs_error": 3.0404042139998637, "enthalpy_of_reaction_pred": 91.61163018859224, "enthalpy_of_reaction_ref": 70.33741596189793, "enthalpy_of_reaction_abs_error": 21.274214226694312 }, "010305": { "activation_energy_pred": 107.07165578455897, "activation_energy_ref": 103.41344232924166, "activation_energy_abs_error": 3.658213455317309, "enthalpy_of_reaction_pred": 95.64272207740578, "enthalpy_of_reaction_ref": 101.83393659559079, "enthalpy_of_reaction_abs_error": 6.1912145181850065 }, "003520": { "activation_energy_pred": 119.8292734103743, "activation_energy_ref": 92.46806298312731, "activation_energy_abs_error": 27.361210427246988, "enthalpy_of_reaction_pred": 103.97514665205381, "enthalpy_of_reaction_ref": 71.84824775141897, "enthalpy_of_reaction_abs_error": 32.12689890063484 }, "009826": { "activation_energy_pred": 109.62768332299311, "activation_energy_ref": 88.9812029908353, "activation_energy_abs_error": 20.646480332157807, "enthalpy_of_reaction_pred": 80.57679764373461, "enthalpy_of_reaction_ref": 70.60896954732016, "enthalpy_of_reaction_abs_error": 9.96782809641445 }, "006052": { "activation_energy_pred": 97.86094861957827, "activation_energy_ref": 84.73537652974483, "activation_energy_abs_error": 13.12557208983344, "enthalpy_of_reaction_pred": 2.938868667552015, "enthalpy_of_reaction_ref": 2.49711198816658, "enthalpy_of_reaction_abs_error": 0.44175667938543484 }, "007180": { "activation_energy_pred": 97.21912672667531, "activation_energy_ref": 72.61321496753953, "activation_energy_abs_error": 24.60591175913578, "enthalpy_of_reaction_pred": 44.893752404343104, "enthalpy_of_reaction_ref": 47.25476569274906, "enthalpy_of_reaction_abs_error": 2.3610132884059567 }, "010137": { "activation_energy_pred": 107.55583721253788, "activation_energy_ref": 101.87170318915742, "activation_energy_abs_error": 5.684134023380466, "enthalpy_of_reaction_pred": 29.32112647627946, "enthalpy_of_reaction_ref": 31.018004014651524, "enthalpy_of_reaction_abs_error": 1.696877538372064 }, "004705": { "activation_energy_pred": 71.58003110974096, "activation_energy_ref": 70.6103424752364, "activation_energy_abs_error": 0.9696886345045641, "enthalpy_of_reaction_pred": 10.516871017229278, "enthalpy_of_reaction_ref": 11.765293046773877, "enthalpy_of_reaction_abs_error": 1.2484220295445994 }, "001277": { "activation_energy_pred": 101.65557981102029, "activation_energy_ref": 78.37307815992972, "activation_energy_abs_error": 23.28250165109057, "enthalpy_of_reaction_pred": 1.914205645531183, "enthalpy_of_reaction_ref": 3.977482335467357, "enthalpy_of_reaction_abs_error": 2.063276689936174 }, "003144": { "activation_energy_pred": 108.42285976963467, "activation_energy_ref": 110.20958015124779, "activation_energy_abs_error": 1.7867203816131223, "enthalpy_of_reaction_pred": 82.06312202732079, "enthalpy_of_reaction_ref": 79.96733714276343, "enthalpy_of_reaction_abs_error": 2.095784884557361 }, "002096": { "activation_energy_pred": 104.65074864463531, "activation_energy_ref": 91.24163723934907, "activation_energy_abs_error": 13.40911140528624, "enthalpy_of_reaction_pred": 90.19286600424675, "enthalpy_of_reaction_ref": 78.78709239224554, "enthalpy_of_reaction_abs_error": 11.405773612001212 }, "003978": { "activation_energy_pred": 100.30437582591549, "activation_energy_ref": 85.14768820343306, "activation_energy_abs_error": 15.156687622482423, "enthalpy_of_reaction_pred": 35.108783545700135, "enthalpy_of_reaction_ref": 35.64962203122559, "enthalpy_of_reaction_abs_error": 0.5408384855254553 }, "010553": { "activation_energy_pred": 76.36554522355436, "activation_energy_ref": 72.33524873753777, "activation_energy_abs_error": 4.030296486016596, "enthalpy_of_reaction_pred": 8.715265703795012, "enthalpy_of_reaction_ref": 9.177516798867146, "enthalpy_of_reaction_abs_error": 0.46225109507213347 }, "011481": { "activation_energy_pred": 128.74721971192048, "activation_energy_ref": 117.54941676004091, "activation_energy_abs_error": 11.197802951879567, "enthalpy_of_reaction_pred": 102.6915028662479, "enthalpy_of_reaction_ref": 67.93638897384517, "enthalpy_of_reaction_abs_error": 34.75511389240273 }, "006436": { "activation_energy_pred": 117.81372746598208, "activation_energy_ref": 104.84309240535367, "activation_energy_abs_error": 12.97063506062841, "enthalpy_of_reaction_pred": -9.323307497048518, "enthalpy_of_reaction_ref": -7.196925661090063, "enthalpy_of_reaction_abs_error": 2.1263818359584548 }, "004361": { "activation_energy_pred": 93.50331576768076, "activation_energy_ref": 93.9015313287382, "activation_energy_abs_error": 0.39821556105744094, "enthalpy_of_reaction_pred": -9.99890948960092, "enthalpy_of_reaction_ref": -8.598104064643849, "enthalpy_of_reaction_abs_error": 1.4008054249570705 }, "001613": { "activation_energy_pred": 122.30648071636097, "activation_energy_ref": 114.23183145816438, "activation_energy_abs_error": 8.074649258196587, "enthalpy_of_reaction_pred": 89.65238441020483, "enthalpy_of_reaction_ref": 70.11996962979902, "enthalpy_of_reaction_abs_error": 19.532414780405816 }, "005081": { "activation_energy_pred": 59.22777467942797, "activation_energy_ref": 95.79245713897399, "activation_energy_abs_error": 36.56468245954602, "enthalpy_of_reaction_pred": 5.314735674648546, "enthalpy_of_reaction_ref": 8.395630170911318, "enthalpy_of_reaction_abs_error": 3.080894496262772 }, "004153": { "activation_energy_pred": 82.9751847172738, "activation_energy_ref": 66.65112681436585, "activation_energy_abs_error": 16.324057902907953, "enthalpy_of_reaction_pred": -1.2723837525991257, "enthalpy_of_reaction_ref": -1.9493549095350318, "enthalpy_of_reaction_abs_error": 0.676971156935906 }, "001421": { "activation_energy_pred": 88.68402155424701, "activation_energy_ref": 64.9362293278682, "activation_energy_abs_error": 23.747792226378806, "enthalpy_of_reaction_pred": 52.989716281648725, "enthalpy_of_reaction_ref": 44.68932821651106, "enthalpy_of_reaction_abs_error": 8.300388065137668 }, "003376": { "activation_energy_pred": 85.04703082772903, "activation_energy_ref": 72.44016913350788, "activation_energy_abs_error": 12.606861694221152, "enthalpy_of_reaction_pred": -9.26700733101461, "enthalpy_of_reaction_ref": -7.139677722909255, "enthalpy_of_reaction_abs_error": 2.127329608105356 }, "010761": { "activation_energy_pred": 122.73436197830597, "activation_energy_ref": 117.98222615543636, "activation_energy_abs_error": 4.7521358228696045, "enthalpy_of_reaction_pred": 85.5537323221215, "enthalpy_of_reaction_ref": 65.85816439363407, "enthalpy_of_reaction_abs_error": 19.695567928487435 }, "006604": { "activation_energy_pred": 100.21429556026123, "activation_energy_ref": 73.41671515456983, "activation_energy_abs_error": 26.797580405691406, "enthalpy_of_reaction_pred": 17.70077220458188, "enthalpy_of_reaction_ref": 19.046241721429396, "enthalpy_of_reaction_abs_error": 1.3454695168475155 }, "008558": { "activation_energy_pred": 102.62394266700721, "activation_energy_ref": 83.38518521437072, "activation_energy_abs_error": 19.23875745263649, "enthalpy_of_reaction_pred": 79.06795319373487, "enthalpy_of_reaction_ref": 34.36018511414295, "enthalpy_of_reaction_abs_error": 44.707768079591915 }, "002062": { "activation_energy_pred": 95.82288260874338, "activation_energy_ref": 72.36679552015266, "activation_energy_abs_error": 23.45608708859072, "enthalpy_of_reaction_pred": 27.90236229193397, "enthalpy_of_reaction_ref": 30.346946474397555, "enthalpy_of_reaction_abs_error": 2.4445841824635863 }, "007510": { "activation_energy_pred": 57.96665096003562, "activation_energy_ref": 52.395286344049964, "activation_energy_abs_error": 5.571364615985658, "enthalpy_of_reaction_pred": 16.124367555312347, "enthalpy_of_reaction_ref": 15.744541256601224, "enthalpy_of_reaction_abs_error": 0.37982629871112294 }, "011475": { "activation_energy_pred": 102.55638246773742, "activation_energy_ref": 91.92184148286469, "activation_energy_abs_error": 10.634540984872729, "enthalpy_of_reaction_pred": 15.336165230692131, "enthalpy_of_reaction_ref": 15.202045468206052, "enthalpy_of_reaction_abs_error": 0.1341197624860797 }, "005247": { "activation_energy_pred": 181.63559569467907, "activation_energy_ref": 158.5238223845663, "activation_energy_abs_error": 23.111773310112767, "enthalpy_of_reaction_pred": 148.73377865791554, "enthalpy_of_reaction_ref": 127.98614711075788, "enthalpy_of_reaction_abs_error": 20.747631547157653 }, "004395": { "activation_energy_pred": 136.57294279220514, "activation_energy_ref": 122.69435871741734, "activation_energy_abs_error": 13.878584074787796, "enthalpy_of_reaction_pred": 57.57254979771096, "enthalpy_of_reaction_ref": 54.10509623493999, "enthalpy_of_reaction_abs_error": 3.46745356277097 }, "000735": { "activation_energy_pred": 133.0260323313414, "activation_energy_ref": 118.459695523954, "activation_energy_abs_error": 14.566336807387415, "enthalpy_of_reaction_pred": 21.371543030720204, "enthalpy_of_reaction_ref": 22.39496648948989, "enthalpy_of_reaction_abs_error": 1.0234234587696847 }, "005075": { "activation_energy_pred": 76.35428519034758, "activation_energy_ref": 74.71015909593552, "activation_energy_abs_error": 1.6441260944120586, "enthalpy_of_reaction_pred": 8.681485604145564, "enthalpy_of_reaction_ref": 10.43454900229699, "enthalpy_of_reaction_abs_error": 1.7530633981514256 }, "005849": { "activation_energy_pred": 94.5279787897307, "activation_energy_ref": 61.432412586931605, "activation_energy_abs_error": 33.09556620279909, "enthalpy_of_reaction_pred": 78.4373913340387, "enthalpy_of_reaction_ref": 38.676258873718325, "enthalpy_of_reaction_abs_error": 39.76113246032037 }, "000507": { "activation_energy_pred": 98.77301130950218, "activation_energy_ref": 74.93748079519719, "activation_energy_abs_error": 23.835530514304992, "enthalpy_of_reaction_pred": 44.0379898804822, "enthalpy_of_reaction_ref": 47.397967804805376, "enthalpy_of_reaction_abs_error": 3.359977924323175 }, "003382": { "activation_energy_pred": 92.06203151695081, "activation_energy_ref": 90.11352032644209, "activation_energy_abs_error": 1.9485111905087251, "enthalpy_of_reaction_pred": 9.503468028415227, "enthalpy_of_reaction_ref": 10.271661354054231, "enthalpy_of_reaction_abs_error": 0.7681933256390039 }, "002250": { "activation_energy_pred": 125.97725154249929, "activation_energy_ref": 106.46558529738104, "activation_energy_abs_error": 19.51166624511825, "enthalpy_of_reaction_pred": 25.571535417693667, "enthalpy_of_reaction_ref": 24.736414592684014, "enthalpy_of_reaction_abs_error": 0.8351208250096533 }, "010795": { "activation_energy_pred": 107.80355794314528, "activation_energy_ref": 99.64641612151172, "activation_energy_abs_error": 8.157141821633559, "enthalpy_of_reaction_pred": -8.445024906774051, "enthalpy_of_reaction_ref": -6.1668825768865645, "enthalpy_of_reaction_abs_error": 2.278142329887487 }, "007722": { "activation_energy_pred": 107.96119840806932, "activation_energy_ref": 104.50320944128907, "activation_energy_abs_error": 3.457988966780249, "enthalpy_of_reaction_pred": -0.09008026568335481, "enthalpy_of_reaction_ref": 0.8749575119873043, "enthalpy_of_reaction_abs_error": 0.9650377776706591 }, "011647": { "activation_energy_pred": 134.6249570470245, "activation_energy_ref": 102.52483905950794, "activation_energy_abs_error": 32.10011798751657, "enthalpy_of_reaction_pred": 5.13457514331094, "enthalpy_of_reaction_ref": 4.5448482687352225, "enthalpy_of_reaction_abs_error": 0.5897268745757174 }, "005411": { "activation_energy_pred": 61.4797813212499, "activation_energy_ref": 107.85980838615797, "activation_energy_abs_error": 46.38002706490806, "enthalpy_of_reaction_pred": 82.9188845512108, "enthalpy_of_reaction_ref": 81.60211108502699, "enthalpy_of_reaction_abs_error": 1.316773466183804 }, "000163": { "activation_energy_pred": 114.78477853274671, "activation_energy_ref": 96.44337438687216, "activation_energy_abs_error": 18.34140414587455, "enthalpy_of_reaction_pred": 79.99127591686556, "enthalpy_of_reaction_ref": 74.01628989289748, "enthalpy_of_reaction_abs_error": 5.974986023968086 }, "002634": { "activation_energy_pred": 107.55583721253788, "activation_energy_ref": 81.69075307008461, "activation_energy_abs_error": 25.86508414245327, "enthalpy_of_reaction_pred": 7.048780788842123, "enthalpy_of_reaction_ref": 9.415267516917083, "enthalpy_of_reaction_abs_error": 2.3664867280749604 }, "006294": { "activation_energy_pred": 95.29366104790824, "activation_energy_ref": 71.28557433385868, "activation_energy_abs_error": 24.00808671404957, "enthalpy_of_reaction_pred": 12.363516463490669, "enthalpy_of_reaction_ref": 14.572638930490939, "enthalpy_of_reaction_abs_error": 2.2091224670002703 }, "011223": { "activation_energy_pred": 126.81049399997573, "activation_energy_ref": 131.52656810946064, "activation_energy_abs_error": 4.716074109484907, "enthalpy_of_reaction_pred": 38.419233309163246, "enthalpy_of_reaction_ref": 40.321752685442334, "enthalpy_of_reaction_abs_error": 1.9025193762790877 }, "007346": { "activation_energy_pred": 71.6813714086311, "activation_energy_ref": 56.801717825001106, "activation_energy_abs_error": 14.879653583629988, "enthalpy_of_reaction_pred": 13.714720448595472, "enthalpy_of_reaction_ref": 11.081152310973266, "enthalpy_of_reaction_abs_error": 2.6335681376222055 }, "002406": { "activation_energy_pred": 82.51352335567935, "activation_energy_ref": 59.01586189359659, "activation_energy_abs_error": 23.49766146208276, "enthalpy_of_reaction_pred": 42.529145430453354, "enthalpy_of_reaction_ref": 5.9894540286040865, "enthalpy_of_reaction_abs_error": 36.53969140184927 }, "007948": { "activation_energy_pred": 95.39500134679838, "activation_energy_ref": 82.8732589254214, "activation_energy_abs_error": 12.521742421376985, "enthalpy_of_reaction_pred": 81.45508023403818, "enthalpy_of_reaction_ref": 78.29543854907388, "enthalpy_of_reaction_abs_error": 3.159641684964299 }, "011011": { "activation_energy_pred": 129.17510097386548, "activation_energy_ref": 94.80999263707781, "activation_energy_abs_error": 34.36510833678767, "enthalpy_of_reaction_pred": 20.425700241175946, "enthalpy_of_reaction_ref": 22.824032728298334, "enthalpy_of_reaction_abs_error": 2.3983324871223886 }, "007174": { "activation_energy_pred": 105.34887070357217, "activation_energy_ref": 90.24115204651025, "activation_energy_abs_error": 15.107718657061923, "enthalpy_of_reaction_pred": 56.86316770553822, "enthalpy_of_reaction_ref": 30.78635337873129, "enthalpy_of_reaction_abs_error": 26.076814326806925 }, "008900": { "activation_energy_pred": 73.19021585863084, "activation_energy_ref": 63.10487217409536, "activation_energy_abs_error": 10.085343684535474, "enthalpy_of_reaction_pred": -0.33780099626164883, "enthalpy_of_reaction_ref": -0.28538797254441306, "enthalpy_of_reaction_abs_error": 0.052413023717235774 }, "005623": { "activation_energy_pred": 116.12472248461563, "activation_energy_ref": 100.78684759361204, "activation_energy_abs_error": 15.337874891003594, "enthalpy_of_reaction_pred": 89.44970381245366, "enthalpy_of_reaction_ref": 80.62852151202969, "enthalpy_of_reaction_abs_error": 8.82118230042397 }, "000351": { "activation_energy_pred": 72.88619496198953, "activation_energy_ref": 59.683678786765086, "activation_energy_abs_error": 13.202516175224446, "enthalpy_of_reaction_pred": 55.37684332195204, "enthalpy_of_reaction_ref": 46.736064246913884, "enthalpy_of_reaction_abs_error": 8.640779075038154 }, "001283": { "activation_energy_pred": 152.91125097847544, "activation_energy_ref": 122.80241502908757, "activation_energy_abs_error": 30.108835949387867, "enthalpy_of_reaction_pred": 29.568847206886858, "enthalpy_of_reaction_ref": 31.41856300109066, "enthalpy_of_reaction_abs_error": 1.849715794203803 }, "003349": { "activation_energy_pred": 91.43146965722553, "activation_energy_ref": 108.6097561007773, "activation_energy_abs_error": 17.17828644355177, "enthalpy_of_reaction_pred": 96.74620533190318, "enthalpy_of_reaction_ref": 95.64652536076028, "enthalpy_of_reaction_abs_error": 1.0996799711429048 }, "009673": { "activation_energy_pred": 104.58318844536552, "activation_energy_ref": 75.86163379315985, "activation_energy_abs_error": 28.72155465220567, "enthalpy_of_reaction_pred": 79.94623578403844, "enthalpy_of_reaction_ref": 65.81357614486478, "enthalpy_of_reaction_abs_error": 14.132659639173653 }, "005882": { "activation_energy_pred": 104.63948861142853, "activation_energy_ref": 93.01302067938377, "activation_energy_abs_error": 11.626467932044761, "enthalpy_of_reaction_pred": 87.4566779344459, "enthalpy_of_reaction_ref": 53.7816254668287, "enthalpy_of_reaction_abs_error": 33.675052467617206 }, "004950": { "activation_energy_pred": 101.0362779845018, "activation_energy_ref": 111.7607405926974, "activation_energy_abs_error": 10.724462608195608, "enthalpy_of_reaction_pred": 17.937232901953394, "enthalpy_of_reaction_ref": 17.850034511036938, "enthalpy_of_reaction_abs_error": 0.08719839091645554 }, "008593": { "activation_energy_pred": 113.71507537786965, "activation_energy_ref": 107.70023649785435, "activation_energy_abs_error": 6.014838880015304, "enthalpy_of_reaction_pred": 61.55860155369737, "enthalpy_of_reaction_ref": 59.75944195612101, "enthalpy_of_reaction_abs_error": 1.799159597576363 }, "009441": { "activation_energy_pred": 87.62557843257673, "activation_energy_ref": 77.76479854769423, "activation_energy_abs_error": 9.860779884882504, "enthalpy_of_reaction_pred": 65.39827287796652, "enthalpy_of_reaction_ref": 28.693582627398428, "enthalpy_of_reaction_abs_error": 36.70469025056809 }, "003947": { "activation_energy_pred": 84.7542699642654, "activation_energy_ref": 59.922060904849786, "activation_energy_abs_error": 24.832209059415618, "enthalpy_of_reaction_pred": 58.04547119248309, "enthalpy_of_reaction_ref": 49.57716304823407, "enthalpy_of_reaction_abs_error": 8.468308144249022 }, "002895": { "activation_energy_pred": 93.50331576770986, "activation_energy_ref": 82.03686381445732, "activation_energy_abs_error": 11.466451953252545, "enthalpy_of_reaction_pred": 55.86102474996005, "enthalpy_of_reaction_ref": 69.85053263377631, "enthalpy_of_reaction_abs_error": 13.989507883816259 }, "006409": { "activation_energy_pred": 52.719475484627765, "activation_energy_ref": 60.120364747272106, "activation_energy_abs_error": 7.400889262644341, "enthalpy_of_reaction_pred": 10.787111814221134, "enthalpy_of_reaction_ref": 13.164502576633822, "enthalpy_of_reaction_abs_error": 2.3773907624126878 }, "001248": { "activation_energy_pred": 109.76280372153269, "activation_energy_ref": 81.83209800516488, "activation_energy_abs_error": 27.93070571636781, "enthalpy_of_reaction_pred": 40.434779253584566, "enthalpy_of_reaction_ref": 43.38168549325201, "enthalpy_of_reaction_abs_error": 2.9469062396674417 }, "009025": { "activation_energy_pred": 100.01161496251007, "activation_energy_ref": 96.19882692565443, "activation_energy_abs_error": 3.812788036855636, "enthalpy_of_reaction_pred": 82.35588289075531, "enthalpy_of_reaction_ref": 61.841438621107955, "enthalpy_of_reaction_abs_error": 20.514444269647356 }, "006851": { "activation_energy_pred": 86.92745637363987, "activation_energy_ref": 81.52046451257775, "activation_energy_abs_error": 5.406991861062124, "enthalpy_of_reaction_pred": 40.46855935323401, "enthalpy_of_reaction_ref": 37.70005660242168, "enthalpy_of_reaction_abs_error": 2.768502750812331 }, "007983": { "activation_energy_pred": 115.70810125587741, "activation_energy_ref": 100.06753093702719, "activation_energy_abs_error": 15.640570318850223, "enthalpy_of_reaction_pred": 85.21593132585986, "enthalpy_of_reaction_ref": 74.40997463878011, "enthalpy_of_reaction_abs_error": 10.805956687079743 }, "010934": { "activation_energy_pred": 96.22824380427483, "activation_energy_ref": 76.22371942209429, "activation_energy_abs_error": 20.004524382180534, "enthalpy_of_reaction_pred": 71.6138112093613, "enthalpy_of_reaction_ref": 66.4702751392615, "enthalpy_of_reaction_abs_error": 5.143536070099799 }, "009819": { "activation_energy_pred": 105.2137503050617, "activation_energy_ref": 71.27921057221829, "activation_energy_abs_error": 33.934539732843405, "enthalpy_of_reaction_pred": 15.94420702397474, "enthalpy_of_reaction_ref": 17.487125024868874, "enthalpy_of_reaction_abs_error": 1.542918000894133 }, "010108": { "activation_energy_pred": 105.79927203193074, "activation_energy_ref": 83.85597336431965, "activation_energy_abs_error": 21.94329866761109, "enthalpy_of_reaction_pred": 89.62986434379127, "enthalpy_of_reaction_ref": 52.127434687834466, "enthalpy_of_reaction_abs_error": 37.5024296559568 }, "009217": { "activation_energy_pred": 81.04971903850674, "activation_energy_ref": 70.25116485060425, "activation_energy_abs_error": 10.798554187902482, "enthalpy_of_reaction_pred": 69.87976609516772, "enthalpy_of_reaction_ref": 56.97911593914614, "enthalpy_of_reaction_abs_error": 12.900650156021584 }, "004508": { "activation_energy_pred": 86.10547394937021, "activation_energy_ref": 85.20270007452928, "activation_energy_abs_error": 0.902773874840932, "enthalpy_of_reaction_pred": 0.3152809298480861, "enthalpy_of_reaction_ref": -0.1575215012417175, "enthalpy_of_reaction_abs_error": 0.4728024310898036 }, "000994": { "activation_energy_pred": 56.16504564657225, "activation_energy_ref": 67.59728418424493, "activation_energy_abs_error": 11.432238537672674, "enthalpy_of_reaction_pred": -21.641783827741165, "enthalpy_of_reaction_ref": -19.436986962071387, "enthalpy_of_reaction_abs_error": 2.2047968656697776 }, "001846": { "activation_energy_pred": 125.00888868654147, "activation_energy_ref": 120.59302007756196, "activation_energy_abs_error": 4.415868608979508, "enthalpy_of_reaction_pred": 133.56651392538333, "enthalpy_of_reaction_ref": 101.7481487118057, "enthalpy_of_reaction_abs_error": 31.818365213577636 }, "002439": { "activation_energy_pred": 86.30815454712138, "activation_energy_ref": 84.04182591324206, "activation_energy_abs_error": 2.2663286338793114, "enthalpy_of_reaction_pred": 54.65620119657251, "enthalpy_of_reaction_ref": 54.55971271335147, "enthalpy_of_reaction_abs_error": 0.09648848322103731 }, "011812": { "activation_energy_pred": 101.13761828339193, "activation_energy_ref": 70.10223602451151, "activation_energy_abs_error": 31.035382258880418, "enthalpy_of_reaction_pred": 102.24110153788934, "enthalpy_of_reaction_ref": 67.84586822547135, "enthalpy_of_reaction_abs_error": 34.395233312417986 }, "007977": { "activation_energy_pred": 98.61537084457814, "activation_energy_ref": 102.14382103108801, "activation_energy_abs_error": 3.528450186509872, "enthalpy_of_reaction_pred": 97.24164679308888, "enthalpy_of_reaction_ref": 101.7280784494942, "enthalpy_of_reaction_abs_error": 4.48643165640533 }, "008103": { "activation_energy_pred": 118.81587042156025, "activation_energy_ref": 121.63789660672774, "activation_energy_abs_error": 2.8220261851674877, "enthalpy_of_reaction_pred": 22.339905886678025, "enthalpy_of_reaction_ref": 22.542747475235956, "enthalpy_of_reaction_abs_error": 0.20284158855793066 }, "006099": { "activation_energy_pred": 99.4035731692129, "activation_energy_ref": 78.998644214269, "activation_energy_abs_error": 20.404928954943898, "enthalpy_of_reaction_pred": 70.71300855262962, "enthalpy_of_reaction_ref": 38.7023837864981, "enthalpy_of_reaction_abs_error": 32.010624766131514 }, "008331": { "activation_energy_pred": 100.88989755281364, "activation_energy_ref": 85.76893222366925, "activation_energy_abs_error": 15.120965329144383, "enthalpy_of_reaction_pred": 14.322762241878081, "enthalpy_of_reaction_ref": 15.931768741487758, "enthalpy_of_reaction_abs_error": 1.6090064996096771 }, "007379": { "activation_energy_pred": 132.95847213207162, "activation_energy_ref": 139.12286274813232, "activation_energy_abs_error": 6.1643906160607, "enthalpy_of_reaction_pred": 97.48936752366717, "enthalpy_of_reaction_ref": 102.65702499216422, "enthalpy_of_reaction_abs_error": 5.167657468497055 }, "000960": { "activation_energy_pred": 124.22068636189215, "activation_energy_ref": 45.394087720575044, "activation_energy_abs_error": 78.8265986413171, "enthalpy_of_reaction_pred": 85.5537323221215, "enthalpy_of_reaction_ref": 34.4825510258961, "enthalpy_of_reaction_abs_error": 51.071181296225404 }, "008755": { "activation_energy_pred": 103.05182392892311, "activation_energy_ref": 82.14576977395336, "activation_energy_abs_error": 20.906054154969752, "enthalpy_of_reaction_pred": 61.07442012571846, "enthalpy_of_reaction_ref": 61.56161333160708, "enthalpy_of_reaction_abs_error": 0.4871932058886159 }, "009687": { "activation_energy_pred": 69.24920423547155, "activation_energy_ref": 64.16129619485582, "activation_energy_abs_error": 5.08790804061573, "enthalpy_of_reaction_pred": 10.179070020967629, "enthalpy_of_reaction_ref": 9.426496045547538, "enthalpy_of_reaction_abs_error": 0.7525739754200913 }, "011678": { "activation_energy_pred": 127.0807347969967, "activation_energy_ref": 102.67250000272179, "activation_energy_abs_error": 24.408234794274904, "enthalpy_of_reaction_pred": 60.82669939511106, "enthalpy_of_reaction_ref": 63.3457289384678, "enthalpy_of_reaction_abs_error": 2.519029543356737 }, "004198": { "activation_energy_pred": 65.51087321006344, "activation_energy_ref": 75.77755637461087, "activation_energy_abs_error": 10.26668316454743, "enthalpy_of_reaction_pred": -14.536702872836031, "enthalpy_of_reaction_ref": -10.170037265197607, "enthalpy_of_reaction_abs_error": 4.366665607638424 }, "005876": { "activation_energy_pred": 119.87431354320142, "activation_energy_ref": 76.28912077884888, "activation_energy_abs_error": 43.58519276435254, "enthalpy_of_reaction_pred": 73.41541652279557, "enthalpy_of_reaction_ref": 37.76572458798182, "enthalpy_of_reaction_abs_error": 35.649691934813745 }, "000538": { "activation_energy_pred": 88.79662188631482, "activation_energy_ref": 61.68384909789893, "activation_energy_abs_error": 27.112772788415896, "enthalpy_of_reaction_pred": 61.659941852558404, "enthalpy_of_reaction_ref": 48.75771050428739, "enthalpy_of_reaction_abs_error": 12.902231348271016 }, "005278": { "activation_energy_pred": 110.31454534875229, "activation_energy_ref": 116.16775841847993, "activation_energy_abs_error": 5.853213069727644, "enthalpy_of_reaction_pred": 47.69750067338464, "enthalpy_of_reaction_ref": 49.31958616906195, "enthalpy_of_reaction_abs_error": 1.622085495677311 }, "008567": { "activation_energy_pred": 142.64210069185356, "activation_energy_ref": 99.18595847138204, "activation_energy_abs_error": 43.45614222047152, "enthalpy_of_reaction_pred": 65.48835314364987, "enthalpy_of_reaction_ref": 65.89020063358475, "enthalpy_of_reaction_abs_error": 0.4018474899348803 }, "010598": { "activation_energy_pred": 124.67108769025072, "activation_energy_ref": 95.6184030227596, "activation_energy_abs_error": 29.05268466749112, "enthalpy_of_reaction_pred": 98.86309157518554, "enthalpy_of_reaction_ref": 59.87166932312539, "enthalpy_of_reaction_abs_error": 38.99142225206015 }, "002861": { "activation_energy_pred": 100.13547532781377, "activation_energy_ref": 90.25173311086837, "activation_energy_abs_error": 9.883742216945393, "enthalpy_of_reaction_pred": 27.36188069792115, "enthalpy_of_reaction_ref": 26.225243579072412, "enthalpy_of_reaction_abs_error": 1.1366371188487392 }, "002401": { "activation_energy_pred": 55.26424298985512, "activation_energy_ref": 35.42818674715818, "activation_energy_abs_error": 19.83605624269694, "enthalpy_of_reaction_pred": 13.061638522456633, "enthalpy_of_reaction_ref": 8.161936426884495, "enthalpy_of_reaction_abs_error": 4.899702095572138 }, "011016": { "activation_energy_pred": 125.9096913432586, "activation_energy_ref": 113.65569796293858, "activation_energy_abs_error": 12.253993380320026, "enthalpy_of_reaction_pred": 20.98870190163143, "enthalpy_of_reaction_ref": 22.848197991756024, "enthalpy_of_reaction_abs_error": 1.859496090124594 }, "008907": { "activation_energy_pred": 106.90275528642815, "activation_energy_ref": 88.1939316415519, "activation_energy_abs_error": 18.708823644876247, "enthalpy_of_reaction_pred": 51.30071130031138, "enthalpy_of_reaction_ref": 50.406532124150544, "enthalpy_of_reaction_abs_error": 0.8941791761608329 }, "007173": { "activation_energy_pred": 118.56814969095285, "activation_energy_ref": 87.80655204781215, "activation_energy_abs_error": 30.761597643140703, "enthalpy_of_reaction_pred": 79.74355518625816, "enthalpy_of_reaction_ref": 70.76908812188776, "enthalpy_of_reaction_abs_error": 8.974467064370401 }, "005624": { "activation_energy_pred": 86.92745637361077, "activation_energy_ref": 60.50195418574731, "activation_energy_abs_error": 26.425502187863458, "enthalpy_of_reaction_pred": -32.32755534310127, "enthalpy_of_reaction_ref": -34.45423767401371, "enthalpy_of_reaction_abs_error": 2.1266823309124447 }, "000356": { "activation_energy_pred": 151.3911464952398, "activation_energy_ref": 94.86670104268705, "activation_energy_abs_error": 56.524445452552754, "enthalpy_of_reaction_pred": 68.75376277425676, "enthalpy_of_reaction_ref": 69.91536069792346, "enthalpy_of_reaction_abs_error": 1.1615979236667044 }, "001284": { "activation_energy_pred": 105.79927203193074, "activation_energy_ref": 91.2061527094047, "activation_energy_abs_error": 14.593119322526036, "enthalpy_of_reaction_pred": 26.888959303149022, "enthalpy_of_reaction_ref": 26.716669824614655, "enthalpy_of_reaction_abs_error": 0.17228947853436694 }, "000958": { "activation_energy_pred": 66.2765554682992, "activation_energy_ref": 64.55302800587378, "activation_energy_abs_error": 1.7235274624254089, "enthalpy_of_reaction_pred": 41.099121212930186, "enthalpy_of_reaction_ref": 29.601099032035563, "enthalpy_of_reaction_abs_error": 11.498022180894623 }, "005416": { "activation_energy_pred": 101.66683984422707, "activation_energy_ref": 76.01965610968182, "activation_energy_abs_error": 25.64718373454525, "enthalpy_of_reaction_pred": 12.307216297456762, "enthalpy_of_reaction_ref": 11.971142815920757, "enthalpy_of_reaction_abs_error": 0.3360734815360047 }, "000164": { "activation_energy_pred": 112.71293242229149, "activation_energy_ref": 89.56347315202584, "activation_energy_abs_error": 23.149459270265652, "enthalpy_of_reaction_pred": 20.876101569534512, "enthalpy_of_reaction_ref": 22.70959182168008, "enthalpy_of_reaction_abs_error": 1.833490252145566 }, "002633": { "activation_energy_pred": 93.70599636546103, "activation_energy_ref": 89.86732979450608, "activation_energy_abs_error": 3.838666570954956, "enthalpy_of_reaction_pred": 88.14353996020509, "enthalpy_of_reaction_ref": 71.09890809343779, "enthalpy_of_reaction_abs_error": 17.044631866767304 }, "008309": { "activation_energy_pred": 131.94506914325757, "activation_energy_ref": 113.16453257304966, "activation_energy_abs_error": 18.780536570207914, "enthalpy_of_reaction_pred": 118.38798915961524, "enthalpy_of_reaction_ref": 110.80050642884453, "enthalpy_of_reaction_abs_error": 7.587482730770716 }, "011224": { "activation_energy_pred": 142.66462075826712, "activation_energy_ref": 106.16802295119851, "activation_energy_abs_error": 36.49659780706861, "enthalpy_of_reaction_pred": 39.74791722782538, "enthalpy_of_reaction_ref": 38.125147506041685, "enthalpy_of_reaction_abs_error": 1.6227697217836976 }, "006293": { "activation_energy_pred": 132.19278987386497, "activation_energy_ref": 118.34242316920427, "activation_energy_abs_error": 13.8503667046607, "enthalpy_of_reaction_pred": 27.947402424790198, "enthalpy_of_reaction_ref": 30.39934106633882, "enthalpy_of_reaction_abs_error": 2.4519386415486224 }, "007341": { "activation_energy_pred": 112.62285215660813, "activation_energy_ref": 64.8419631010911, "activation_energy_abs_error": 47.78088905551704, "enthalpy_of_reaction_pred": 78.25723080267198, "enthalpy_of_reaction_ref": 49.32675094649312, "enthalpy_of_reaction_abs_error": 28.930479856178863 }, "005072": { "activation_energy_pred": 96.38588426919887, "activation_energy_ref": 77.75254937497084, "activation_energy_abs_error": 18.633334894228028, "enthalpy_of_reaction_pred": 78.64007193178986, "enthalpy_of_reaction_ref": 49.15129842545139, "enthalpy_of_reaction_abs_error": 29.488773506338475 }, "000500": { "activation_energy_pred": 108.85074103157967, "activation_energy_ref": 84.42494095268194, "activation_energy_abs_error": 24.425800078897737, "enthalpy_of_reaction_pred": 3.603210626868531, "enthalpy_of_reaction_ref": 2.5418089216400404, "enthalpy_of_reaction_abs_error": 1.0614017052284908 }, "003385": { "activation_energy_pred": 113.28719411592465, "activation_energy_ref": 101.29788357220241, "activation_energy_abs_error": 11.98931054372224, "enthalpy_of_reaction_pred": 53.66531827417202, "enthalpy_of_reaction_ref": 31.70605545208673, "enthalpy_of_reaction_abs_error": 21.959262822085293 }, "002257": { "activation_energy_pred": 121.24803759471979, "activation_energy_ref": 111.41260067099938, "activation_energy_abs_error": 9.835436923720408, "enthalpy_of_reaction_pred": 40.964000814419705, "enthalpy_of_reaction_ref": 46.69675366638694, "enthalpy_of_reaction_abs_error": 5.732752851967234 }, "007725": { "activation_energy_pred": 136.85444362240378, "activation_energy_ref": 121.32797019084683, "activation_energy_abs_error": 15.526473431556951, "enthalpy_of_reaction_pred": 20.2680597762228, "enthalpy_of_reaction_ref": 21.583113398693968, "enthalpy_of_reaction_abs_error": 1.3150536224711686 }, "010792": { "activation_energy_pred": 107.28559641551692, "activation_energy_ref": 89.21859621672775, "activation_energy_abs_error": 18.067000198789174, "enthalpy_of_reaction_pred": 2.071846110455226, "enthalpy_of_reaction_ref": 2.899509389040759, "enthalpy_of_reaction_abs_error": 0.8276632785855327 }, "011640": { "activation_energy_pred": 117.1268654401938, "activation_energy_ref": 92.09037012737826, "activation_energy_abs_error": 25.036495312815532, "enthalpy_of_reaction_pred": 51.27819123386871, "enthalpy_of_reaction_ref": 52.73984921089141, "enthalpy_of_reaction_abs_error": 1.4616579770226963 }, "002065": { "activation_energy_pred": 123.00460277532693, "activation_energy_ref": 123.63664058884024, "activation_energy_abs_error": 0.6320378135133069, "enthalpy_of_reaction_pred": 61.637421786173945, "enthalpy_of_reaction_ref": 54.76776817807695, "enthalpy_of_reaction_abs_error": 6.869653608096996 }, "007517": { "activation_energy_pred": 102.53386240132386, "activation_energy_ref": 94.77332763635786, "activation_energy_abs_error": 7.760534764965996, "enthalpy_of_reaction_pred": 41.81976333828061, "enthalpy_of_reaction_ref": 41.334171476599295, "enthalpy_of_reaction_abs_error": 0.4855918616813142 }, "002859": { "activation_energy_pred": 79.92371571762487, "activation_energy_ref": 59.95263435758534, "activation_energy_abs_error": 19.971081360039534, "enthalpy_of_reaction_pred": 25.357594786735717, "enthalpy_of_reaction_ref": 21.808222248626407, "enthalpy_of_reaction_abs_error": 3.54937253810931 }, "011472": { "activation_energy_pred": 124.51344722532667, "activation_energy_ref": 111.61573006113758, "activation_energy_abs_error": 12.897717164189089, "enthalpy_of_reaction_pred": 77.73926927504363, "enthalpy_of_reaction_ref": 58.308367075776914, "enthalpy_of_reaction_abs_error": 19.43090219926671 }, "005240": { "activation_energy_pred": 183.97768260215526, "activation_energy_ref": 153.30225229880307, "activation_energy_abs_error": 30.675430303352186, "enthalpy_of_reaction_pred": 113.69255531145609, "enthalpy_of_reaction_ref": 95.33646886222414, "enthalpy_of_reaction_abs_error": 18.356086449231952 }, "004392": { "activation_energy_pred": 63.06744600372622, "activation_energy_ref": 48.62727952731075, "activation_energy_abs_error": 14.44016647641547, "enthalpy_of_reaction_pred": 40.36721905434388, "enthalpy_of_reaction_ref": 36.290306608018, "enthalpy_of_reaction_abs_error": 4.076912446325878 }, "000732": { "activation_energy_pred": 114.4807576360763, "activation_energy_ref": 135.84789042084594, "activation_energy_abs_error": 21.367132784769638, "enthalpy_of_reaction_pred": 93.76229653149494, "enthalpy_of_reaction_ref": 98.00129574065795, "enthalpy_of_reaction_abs_error": 4.238999209163012 }, "005086": { "activation_energy_pred": 103.07434399533668, "activation_energy_ref": 79.34412399787107, "activation_energy_abs_error": 23.73021999746561, "enthalpy_of_reaction_pred": 74.45133957802318, "enthalpy_of_reaction_ref": 40.04424660812947, "enthalpy_of_reaction_abs_error": 34.40709296989371 }, "004154": { "activation_energy_pred": 107.81481797635206, "activation_energy_ref": 75.67431155432132, "activation_energy_abs_error": 32.14050642203074, "enthalpy_of_reaction_pred": 16.158147654961795, "enthalpy_of_reaction_ref": 20.638590879214462, "enthalpy_of_reaction_abs_error": 4.480443224252667 }, "001426": { "activation_energy_pred": 110.22446508308349, "activation_energy_ref": 78.25166330154752, "activation_energy_abs_error": 31.972801781535964, "enthalpy_of_reaction_pred": 37.394570287142415, "enthalpy_of_reaction_ref": 33.28845651434676, "enthalpy_of_reaction_abs_error": 4.106113772795652 }, "004968": { "activation_energy_pred": 105.05610984013765, "activation_energy_ref": 74.990616350231, "activation_energy_abs_error": 30.065493489906657, "enthalpy_of_reaction_pred": 22.272345687437337, "enthalpy_of_reaction_ref": 23.959822450211504, "enthalpy_of_reaction_abs_error": 1.6874767627741676 }, "003371": { "activation_energy_pred": 74.60898004294722, "activation_energy_ref": 73.00460233853664, "activation_energy_abs_error": 1.604377704410581, "enthalpy_of_reaction_pred": 37.85623164870776, "enthalpy_of_reaction_ref": 37.979127249040175, "enthalpy_of_reaction_abs_error": 0.12289560033241287 }, "008799": { "activation_energy_pred": 122.3515208492172, "activation_energy_ref": 101.12538273012615, "activation_energy_abs_error": 21.226138119091047, "enthalpy_of_reaction_pred": 125.95473147608573, "enthalpy_of_reaction_ref": 95.6699565637391, "enthalpy_of_reaction_abs_error": 30.28477491234662 }, "010766": { "activation_energy_pred": 86.58965537734912, "activation_energy_ref": 92.40843621929525, "activation_energy_abs_error": 5.818780841946136, "enthalpy_of_reaction_pred": 19.72757818220998, "enthalpy_of_reaction_ref": 19.747139469604008, "enthalpy_of_reaction_abs_error": 0.019561287394026294 }, "006603": { "activation_energy_pred": 84.2025283370458, "activation_energy_ref": 90.12836199178128, "activation_energy_abs_error": 5.92583365473547, "enthalpy_of_reaction_pred": 13.331879319477594, "enthalpy_of_reaction_ref": 15.139990556548582, "enthalpy_of_reaction_abs_error": 1.8081112370709889 }, "003143": { "activation_energy_pred": 105.12367003937834, "activation_energy_ref": 95.16639014385873, "activation_energy_abs_error": 9.957279895519605, "enthalpy_of_reaction_pred": 94.34781825836399, "enthalpy_of_reaction_ref": 93.78414727727068, "enthalpy_of_reaction_abs_error": 0.5636709810933098 }, "002091": { "activation_energy_pred": 94.64057912179851, "activation_energy_ref": 84.66339391662041, "activation_energy_abs_error": 9.977185205178102, "enthalpy_of_reaction_pred": 75.74624339706497, "enthalpy_of_reaction_ref": 78.49545034675975, "enthalpy_of_reaction_abs_error": 2.7492069496947806 }, "009479": { "activation_energy_pred": 74.96930110562243, "activation_energy_ref": 72.89285162769374, "activation_energy_abs_error": 2.0764494779286906, "enthalpy_of_reaction_pred": 57.944130893592956, "enthalpy_of_reaction_ref": 51.12627743239864, "enthalpy_of_reaction_abs_error": 6.817853461194318 }, "010554": { "activation_energy_pred": 133.11611259702477, "activation_energy_ref": 102.27793159801513, "activation_energy_abs_error": 30.838180999009637, "enthalpy_of_reaction_pred": 55.17416272420087, "enthalpy_of_reaction_ref": 56.91436028954922, "enthalpy_of_reaction_abs_error": 1.7401975653483532 }, "006431": { "activation_energy_pred": 83.0427449165145, "activation_energy_ref": 58.219842184043955, "activation_energy_abs_error": 24.82290273247054, "enthalpy_of_reaction_pred": 42.76560612785397, "enthalpy_of_reaction_ref": 37.11855652081431, "enthalpy_of_reaction_abs_error": 5.647049607039662 }, "011486": { "activation_energy_pred": 197.90634368170868, "activation_energy_ref": 171.8347134407377, "activation_energy_abs_error": 26.07163024097099, "enthalpy_of_reaction_pred": 79.31567392431316, "enthalpy_of_reaction_ref": 78.43360910212505, "enthalpy_of_reaction_abs_error": 0.8820648221881129 }, "004366": { "activation_energy_pred": 86.61217544376268, "activation_energy_ref": 71.9821062477422, "activation_energy_abs_error": 14.630069196020486, "enthalpy_of_reaction_pred": 61.096940192132024, "enthalpy_of_reaction_ref": 61.01162639813265, "enthalpy_of_reaction_abs_error": 0.08531379399937578 }, "001614": { "activation_energy_pred": 71.25349014668609, "activation_energy_ref": 63.32306304600206, "activation_energy_abs_error": 7.930427100684028, "enthalpy_of_reaction_pred": 4.211252420180244, "enthalpy_of_reaction_ref": 5.616319275868591, "enthalpy_of_reaction_abs_error": 1.4050668556883465 }, "006869": { "activation_energy_pred": 126.22497227310669, "activation_energy_ref": 92.32967512361938, "activation_energy_abs_error": 33.895297149487305, "enthalpy_of_reaction_pred": 94.5842789557646, "enthalpy_of_reaction_ref": 79.9383430686139, "enthalpy_of_reaction_abs_error": 14.6459358871507 }, "003527": { "activation_energy_pred": 85.82397311914247, "activation_energy_ref": 59.89692764531355, "activation_energy_abs_error": 25.927045473828912, "enthalpy_of_reaction_pred": 81.52264043327887, "enthalpy_of_reaction_ref": 54.674376009294065, "enthalpy_of_reaction_abs_error": 26.8482644239848 }, "006055": { "activation_energy_pred": 74.38377937875339, "activation_energy_ref": 62.49762839169125, "activation_energy_abs_error": 11.886150987062138, "enthalpy_of_reaction_pred": 57.96665096000652, "enthalpy_of_reaction_ref": 44.60637987568043, "enthalpy_of_reaction_abs_error": 13.360271084326087 }, "009821": { "activation_energy_pred": 90.68830746543244, "activation_energy_ref": 57.72007696540095, "activation_energy_abs_error": 32.968230500031495, "enthalpy_of_reaction_pred": -2.387127040332416, "enthalpy_of_reaction_ref": -0.9461943301430438, "enthalpy_of_reaction_abs_error": 1.4409327101893723 }, "010130": { "activation_energy_pred": 75.93766396160936, "activation_energy_ref": 55.3132202263223, "activation_energy_abs_error": 20.62444373528706, "enthalpy_of_reaction_pred": 32.789216704666615, "enthalpy_of_reaction_ref": 24.955547105317237, "enthalpy_of_reaction_abs_error": 7.833669599349378 }, "007187": { "activation_energy_pred": 188.1326348562725, "activation_energy_ref": 152.75839619533508, "activation_energy_abs_error": 35.37423866093741, "enthalpy_of_reaction_pred": 79.22559365865891, "enthalpy_of_reaction_ref": 52.95968949137023, "enthalpy_of_reaction_abs_error": 26.26590416728868 }, "004702": { "activation_energy_pred": 137.271064851142, "activation_energy_ref": 90.42504538540379, "activation_energy_abs_error": 46.84601946573821, "enthalpy_of_reaction_pred": 84.51780926689389, "enthalpy_of_reaction_ref": 73.27570342697436, "enthalpy_of_reaction_abs_error": 11.242105839919532 }, "001270": { "activation_energy_pred": 141.36971693922533, "activation_energy_ref": 108.21611961044255, "activation_energy_abs_error": 33.15359732878278, "enthalpy_of_reaction_pred": 47.76506087265443, "enthalpy_of_reaction_ref": 46.84041229158174, "enthalpy_of_reaction_abs_error": 0.9246485810726881 }, "004530": { "activation_energy_pred": 129.7718827339122, "activation_energy_ref": 95.88180908825598, "activation_energy_abs_error": 33.89007364565623, "enthalpy_of_reaction_pred": 12.318476330663543, "enthalpy_of_reaction_ref": 16.26118459692225, "enthalpy_of_reaction_abs_error": 3.9427082662587054 }, "000190": { "activation_energy_pred": 93.14299470500555, "activation_energy_ref": 81.99132877940428, "activation_energy_abs_error": 11.151665925601264, "enthalpy_of_reaction_pred": 24.468052163196262, "enthalpy_of_reaction_ref": 26.255983698298223, "enthalpy_of_reaction_abs_error": 1.7879315351019613 }, "001042": { "activation_energy_pred": 95.73280234308913, "activation_energy_ref": 89.15377932228148, "activation_energy_abs_error": 6.579023020807654, "enthalpy_of_reaction_pred": 12.453596729174023, "enthalpy_of_reaction_ref": 10.972066758316942, "enthalpy_of_reaction_abs_error": 1.481529970857082 }, "003715": { "activation_energy_pred": 93.25559503707336, "activation_energy_ref": 76.43539630674059, "activation_energy_abs_error": 16.820198730332777, "enthalpy_of_reaction_pred": 22.002104890416376, "enthalpy_of_reaction_ref": 20.367387632344617, "enthalpy_of_reaction_abs_error": 1.6347172580717597 }, "006267": { "activation_energy_pred": 95.45130151286139, "activation_energy_ref": 114.43616284272866, "activation_energy_abs_error": 18.98486132986727, "enthalpy_of_reaction_pred": 20.977441868395545, "enthalpy_of_reaction_ref": 23.78778496113955, "enthalpy_of_reaction_abs_error": 2.810343092744006 }, "010302": { "activation_energy_pred": 80.26151671388652, "activation_energy_ref": 67.60624301119242, "activation_energy_abs_error": 12.655273702694103, "enthalpy_of_reaction_pred": 70.36394752317574, "enthalpy_of_reaction_ref": 54.51586009384482, "enthalpy_of_reaction_abs_error": 15.848087429330917 }, "003188": { "activation_energy_pred": 84.42772900121054, "activation_energy_ref": 74.21903618852957, "activation_energy_abs_error": 10.208692812680965, "enthalpy_of_reaction_pred": 61.93018264960847, "enthalpy_of_reaction_ref": 45.87836983372108, "enthalpy_of_reaction_abs_error": 16.051812815887388 }, "008560": { "activation_energy_pred": 157.88818565686233, "activation_energy_ref": 125.13879693471245, "activation_energy_abs_error": 32.74938872214989, "enthalpy_of_reaction_pred": 129.31022137237596, "enthalpy_of_reaction_ref": 104.03229233808815, "enthalpy_of_reaction_abs_error": 25.27792903428781 }, "007528": { "activation_energy_pred": 129.29896133914008, "activation_energy_ref": 104.45536579893087, "activation_energy_abs_error": 24.843595540209208, "enthalpy_of_reaction_pred": 31.167771922569955, "enthalpy_of_reaction_ref": 27.9850107524544, "enthalpy_of_reaction_abs_error": 3.1827611701155547 }, "002866": { "activation_energy_pred": 112.949393119663, "activation_energy_ref": 105.97250399569748, "activation_energy_abs_error": 6.97688912396552, "enthalpy_of_reaction_pred": 14.570482972456375, "enthalpy_of_reaction_ref": 15.25415517075453, "enthalpy_of_reaction_abs_error": 0.6836721982981544 }, "008752": { "activation_energy_pred": 114.69469826706336, "activation_energy_ref": 103.35819620886468, "activation_energy_abs_error": 11.336502058198676, "enthalpy_of_reaction_pred": 88.99930248406599, "enthalpy_of_reaction_ref": 70.9180891115684, "enthalpy_of_reaction_abs_error": 18.081213372497587 }, "002268": { "activation_energy_pred": 84.04488787212176, "activation_energy_ref": 67.868080177519, "activation_energy_abs_error": 16.176807694602758, "enthalpy_of_reaction_pred": -16.045547322835773, "enthalpy_of_reaction_ref": -13.698991093522636, "enthalpy_of_reaction_abs_error": 2.346556229313137 }, "009680": { "activation_energy_pred": 83.90976747361128, "activation_energy_ref": 58.610643335734494, "activation_energy_abs_error": 25.299124137876788, "enthalpy_of_reaction_pred": 59.67817600778653, "enthalpy_of_reaction_ref": 55.00497735559475, "enthalpy_of_reaction_abs_error": 4.673198652191786 }, "005871": { "activation_energy_pred": 85.17089119300363, "activation_energy_ref": 43.623623079882236, "activation_energy_abs_error": 41.54726811312139, "enthalpy_of_reaction_pred": 49.72430665101274, "enthalpy_of_reaction_ref": 8.948814327770378, "enthalpy_of_reaction_abs_error": 40.77549232324236 }, "008336": { "activation_energy_pred": 149.46568081650184, "activation_energy_ref": 133.38826051342767, "activation_energy_abs_error": 16.077420303074177, "enthalpy_of_reaction_pred": 44.22941044502659, "enthalpy_of_reaction_ref": 45.96131233868073, "enthalpy_of_reaction_abs_error": 1.7319018936541397 }, "000967": { "activation_energy_pred": 93.25559503710247, "activation_energy_ref": 68.79236551720533, "activation_energy_abs_error": 24.46322951989714, "enthalpy_of_reaction_pred": 90.2266461038671, "enthalpy_of_reaction_ref": 56.61349906344549, "enthalpy_of_reaction_abs_error": 33.61314704042161 }, "005429": { "activation_energy_pred": 115.03249926332501, "activation_energy_ref": 104.12614522443619, "activation_energy_abs_error": 10.906354038888821, "enthalpy_of_reaction_pred": 17.11525047768373, "enthalpy_of_reaction_ref": 19.04529750792426, "enthalpy_of_reaction_abs_error": 1.9300470302405301 }, "001089": { "activation_energy_pred": 66.54679626529105, "activation_energy_ref": 45.14808311968227, "activation_energy_abs_error": 21.39871314560878, "enthalpy_of_reaction_pred": 9.413387762731872, "enthalpy_of_reaction_ref": 10.596779146260815, "enthalpy_of_reaction_abs_error": 1.1833913835289422 }, "000369": { "activation_energy_pred": 85.82397311914247, "activation_energy_ref": 79.23196013481356, "activation_energy_abs_error": 6.592012984328903, "enthalpy_of_reaction_pred": 42.97954675881192, "enthalpy_of_reaction_ref": 40.507789596682414, "enthalpy_of_reaction_abs_error": 2.4717571621295065 }, "011815": { "activation_energy_pred": 101.45289921324002, "activation_energy_ref": 98.28006731628557, "activation_energy_abs_error": 3.172831896954449, "enthalpy_of_reaction_pred": 28.127562956127804, "enthalpy_of_reaction_ref": 29.173002483614255, "enthalpy_of_reaction_abs_error": 1.045439527486451 }, "008104": { "activation_energy_pred": 113.63625514539308, "activation_energy_ref": 106.20105040515773, "activation_energy_abs_error": 7.435204740235349, "enthalpy_of_reaction_pred": 79.58591472133412, "enthalpy_of_reaction_ref": 77.12814214234822, "enthalpy_of_reaction_abs_error": 2.457772578985896 }, "007970": { "activation_energy_pred": 73.1451757257746, "activation_energy_ref": 49.82154158389312, "activation_energy_abs_error": 23.323634141881485, "enthalpy_of_reaction_pred": 31.933454180776607, "enthalpy_of_reaction_ref": 23.757035805727355, "enthalpy_of_reaction_abs_error": 8.176418375049252 }, "011029": { "activation_energy_pred": 80.86955850716913, "activation_energy_ref": 90.82749160649837, "activation_energy_abs_error": 9.957933099329239, "enthalpy_of_reaction_pred": 58.61973288617446, "enthalpy_of_reaction_ref": 36.754219576134346, "enthalpy_of_reaction_abs_error": 21.865513310040114 }, "008938": { "activation_energy_pred": 77.73926927507273, "activation_energy_ref": 59.41311553676496, "activation_energy_abs_error": 18.326153738307767, "enthalpy_of_reaction_pred": 37.76615138305351, "enthalpy_of_reaction_ref": 41.090749641822185, "enthalpy_of_reaction_abs_error": 3.324598258768674 }, "009210": { "activation_energy_pred": 107.12795595059288, "activation_energy_ref": 80.7605838253512, "activation_energy_abs_error": 26.367372125241673, "enthalpy_of_reaction_pred": 72.89745499516721, "enthalpy_of_reaction_ref": 49.19197898465791, "enthalpy_of_reaction_abs_error": 23.7054760105093 }, "006258": { "activation_energy_pred": 118.68075002304977, "activation_energy_ref": 126.79771969979629, "activation_energy_abs_error": 8.116969676746521, "enthalpy_of_reaction_pred": 86.93871640684665, "enthalpy_of_reaction_ref": 94.1303104814433, "enthalpy_of_reaction_abs_error": 7.191594074596651 }, "000993": { "activation_energy_pred": 78.34731106832623, "activation_energy_ref": 80.99608335323865, "activation_energy_abs_error": 2.648772284912411, "enthalpy_of_reaction_pred": 70.2626072242565, "enthalpy_of_reaction_ref": 44.19720355296158, "enthalpy_of_reaction_abs_error": 26.065403671294916 }, "001841": { "activation_energy_pred": 101.19391844945494, "activation_energy_ref": 95.53234436860657, "activation_energy_abs_error": 5.661574080848368, "enthalpy_of_reaction_pred": 61.07442012571846, "enthalpy_of_reaction_ref": 56.44210508529795, "enthalpy_of_reaction_abs_error": 4.632315040420508 }, "006856": { "activation_energy_pred": 88.00841956169461, "activation_energy_ref": 74.72750314345467, "activation_energy_abs_error": 13.28091641823994, "enthalpy_of_reaction_pred": 4.278812619450036, "enthalpy_of_reaction_ref": 3.7677809133310802, "enthalpy_of_reaction_abs_error": 0.5110317061189562 }, "009022": { "activation_energy_pred": 117.32954603797407, "activation_energy_ref": 88.73217718291562, "activation_energy_abs_error": 28.59736885505845, "enthalpy_of_reaction_pred": 52.854595883138245, "enthalpy_of_reaction_ref": 18.422840260958765, "enthalpy_of_reaction_abs_error": 34.43175562217948 }, "003518": { "activation_energy_pred": 80.46419731163769, "activation_energy_ref": 70.27316558291204, "activation_energy_abs_error": 10.191031728725648, "enthalpy_of_reaction_pred": 15.212304865388433, "enthalpy_of_reaction_ref": 15.77332881744951, "enthalpy_of_reaction_abs_error": 0.5610239520610776 }, "010933": { "activation_energy_pred": 135.09787844179664, "activation_energy_ref": 116.70885730808368, "activation_energy_abs_error": 18.38902113371296, "enthalpy_of_reaction_pred": 30.312009398679947, "enthalpy_of_reaction_ref": 28.407463543582708, "enthalpy_of_reaction_abs_error": 1.9045458550972398 }, "007984": { "activation_energy_pred": 184.8672252256656, "activation_energy_ref": 131.21803965911386, "activation_energy_abs_error": 53.64918556655175, "enthalpy_of_reaction_pred": 72.67225433100248, "enthalpy_of_reaction_ref": 69.66013616340933, "enthalpy_of_reaction_abs_error": 3.012118167593144 }, "004359": { "activation_energy_pred": 75.93766396163846, "activation_energy_ref": 73.10004627509625, "activation_energy_abs_error": 2.8376176865422167, "enthalpy_of_reaction_pred": 8.490065039601177, "enthalpy_of_reaction_ref": 9.322581170737976, "enthalpy_of_reaction_abs_error": 0.8325161311367992 }, "008594": { "activation_energy_pred": 110.41588564764243, "activation_energy_ref": 95.89036342260079, "activation_energy_abs_error": 14.525522225041641, "enthalpy_of_reaction_pred": 19.952778846374713, "enthalpy_of_reaction_ref": 21.034325635788264, "enthalpy_of_reaction_abs_error": 1.0815467894135509 }, "009446": { "activation_energy_pred": 142.77722109036404, "activation_energy_ref": 100.00268938142108, "activation_energy_abs_error": 42.77453170894296, "enthalpy_of_reaction_pred": 128.16169798505143, "enthalpy_of_reaction_ref": 86.21170025679749, "enthalpy_of_reaction_abs_error": 41.94999772825395 }, "003940": { "activation_energy_pred": 54.09319953611703, "activation_energy_ref": 46.5069109731121, "activation_energy_abs_error": 7.586288563004928, "enthalpy_of_reaction_pred": 49.47658592040534, "enthalpy_of_reaction_ref": 43.5359143896203, "enthalpy_of_reaction_abs_error": 5.940671530785039 }, "002892": { "activation_energy_pred": 84.86687029639143, "activation_energy_ref": 68.45400093775243, "activation_energy_abs_error": 16.412869358639, "enthalpy_of_reaction_pred": -27.271800432237796, "enthalpy_of_reaction_ref": -25.596963734657038, "enthalpy_of_reaction_abs_error": 1.6748366975807585 }, "009674": { "activation_energy_pred": 104.56066837895196, "activation_energy_ref": 85.8502106363594, "activation_energy_abs_error": 18.710457742592553, "enthalpy_of_reaction_pred": 72.87493492875365, "enthalpy_of_reaction_ref": 51.75745392323006, "enthalpy_of_reaction_abs_error": 21.117481005523587 }, "010759": { "activation_energy_pred": 98.05236918412265, "activation_energy_ref": 70.56974292750238, "activation_energy_abs_error": 27.48262625662028, "enthalpy_of_reaction_pred": 82.73872401987319, "enthalpy_of_reaction_ref": 64.88593833590858, "enthalpy_of_reaction_abs_error": 17.852785683964612 }, "005885": { "activation_energy_pred": 83.50440627807984, "activation_energy_ref": 71.15571897130576, "activation_energy_abs_error": 12.348687306774082, "enthalpy_of_reaction_pred": 20.144199410948204, "enthalpy_of_reaction_ref": 22.709738407866098, "enthalpy_of_reaction_abs_error": 2.565538996917894 }, "001419": { "activation_energy_pred": 75.44222250042367, "activation_energy_ref": 57.585022122308146, "activation_energy_abs_error": 17.85720037811552, "enthalpy_of_reaction_pred": 2.2520066418219358, "enthalpy_of_reaction_ref": 2.3674969617277384, "enthalpy_of_reaction_abs_error": 0.11549031990580261 }, "004957": { "activation_energy_pred": 110.35958548157942, "activation_energy_ref": 95.14449765687459, "activation_energy_abs_error": 15.215087824704824, "enthalpy_of_reaction_pred": 24.681992794154212, "enthalpy_of_reaction_ref": 26.60430628800532, "enthalpy_of_reaction_abs_error": 1.9223134938511066 }, "010174": { "activation_energy_pred": 96.94888592965435, "activation_energy_ref": 76.09458142836229, "activation_energy_abs_error": 20.854304501292063, "enthalpy_of_reaction_pred": 74.20361884741578, "enthalpy_of_reaction_ref": 35.63388967901119, "enthalpy_of_reaction_abs_error": 38.56972916840459 }, "009865": { "activation_energy_pred": 110.75368664390408, "activation_energy_ref": 75.38402336047147, "activation_energy_abs_error": 35.3696632834326, "enthalpy_of_reaction_pred": 98.07488925056532, "enthalpy_of_reaction_ref": 68.30771894659847, "enthalpy_of_reaction_abs_error": 29.76717030396685 }, "006011": { "activation_energy_pred": 114.40193740362884, "activation_energy_ref": 87.9939041560865, "activation_energy_abs_error": 26.408033247542335, "enthalpy_of_reaction_pred": 76.92854688400985, "enthalpy_of_reaction_ref": 79.76574565278133, "enthalpy_of_reaction_abs_error": 2.8371987687714864 }, "010948": { "activation_energy_pred": 127.66625652386574, "activation_energy_ref": 120.79967814160045, "activation_energy_abs_error": 6.866578382265288, "enthalpy_of_reaction_pred": 84.8781303295982, "enthalpy_of_reaction_ref": 80.62780953981564, "enthalpy_of_reaction_abs_error": 4.250320789782563 }, "003563": { "activation_energy_pred": 106.79015495430212, "activation_energy_ref": 80.61648995956057, "activation_energy_abs_error": 26.173664994741557, "enthalpy_of_reaction_pred": 72.23311303585069, "enthalpy_of_reaction_ref": 49.3508677034697, "enthalpy_of_reaction_abs_error": 22.88224533238099 }, "009059": { "activation_energy_pred": 120.66251586782164, "activation_energy_ref": 90.00464655816904, "activation_energy_abs_error": 30.657869309652597, "enthalpy_of_reaction_pred": 73.91085798398126, "enthalpy_of_reaction_ref": 76.08797061632504, "enthalpy_of_reaction_abs_error": 2.1771126323437784 }, "001234": { "activation_energy_pred": 64.74519095185678, "activation_energy_ref": 102.36114556354005, "activation_energy_abs_error": 37.615954611683264, "enthalpy_of_reaction_pred": -10.629471349326195, "enthalpy_of_reaction_ref": -6.924672026158078, "enthalpy_of_reaction_abs_error": 3.7047993231681176 }, "005694": { "activation_energy_pred": 137.698946113087, "activation_energy_ref": 118.14973195953644, "activation_energy_abs_error": 19.549214153550565, "enthalpy_of_reaction_pred": 59.58809574213228, "enthalpy_of_reaction_ref": 46.46202835961594, "enthalpy_of_reaction_abs_error": 13.12606738251634 }, "004746": { "activation_energy_pred": 64.81275115112658, "activation_energy_ref": 48.81045844667824, "activation_energy_abs_error": 16.002292704448337, "enthalpy_of_reaction_pred": 19.029456123244017, "enthalpy_of_reaction_ref": 21.17032808085787, "enthalpy_of_reaction_abs_error": 2.1408719576138537 }, "001006": { "activation_energy_pred": 43.39616798755014, "activation_energy_ref": 45.044506472419016, "activation_energy_abs_error": 1.648338484868873, "enthalpy_of_reaction_pred": -1.1034832544974051, "enthalpy_of_reaction_ref": -2.3419205550453626, "enthalpy_of_reaction_abs_error": 1.2384373005479574 }, "004574": { "activation_energy_pred": 95.7553224095027, "activation_energy_ref": 72.24167101411149, "activation_energy_abs_error": 23.513651395391207, "enthalpy_of_reaction_pred": 76.62452598736854, "enthalpy_of_reaction_ref": 57.52003460802371, "enthalpy_of_reaction_abs_error": 19.104491379344836 }, "010346": { "activation_energy_pred": 148.47479789410136, "activation_energy_ref": 90.80204371374566, "activation_energy_abs_error": 57.672754180355696, "enthalpy_of_reaction_pred": 122.68932184544974, "enthalpy_of_reaction_ref": 75.55949012600468, "enthalpy_of_reaction_abs_error": 47.129831719445065 }, "006223": { "activation_energy_pred": 72.48083376645809, "activation_energy_ref": 59.07243707892485, "activation_energy_abs_error": 13.40839668753324, "enthalpy_of_reaction_pred": 33.723799461033195, "enthalpy_of_reaction_ref": 36.60483530370402, "enthalpy_of_reaction_abs_error": 2.8810358426708262 }, "011294": { "activation_energy_pred": 108.88452113120002, "activation_energy_ref": 102.79213762885774, "activation_energy_abs_error": 6.0923835023422725, "enthalpy_of_reaction_pred": 101.92582060801215, "enthalpy_of_reaction_ref": 96.57450189936208, "enthalpy_of_reaction_abs_error": 5.351318708650069 }, "003751": { "activation_energy_pred": 82.38966299037565, "activation_energy_ref": 66.31451957518584, "activation_energy_abs_error": 16.075143415189814, "enthalpy_of_reaction_pred": -9.17692706536036, "enthalpy_of_reaction_ref": -8.059650817594957, "enthalpy_of_reaction_abs_error": 1.1172762477654032 }, "002683": { "activation_energy_pred": 78.50495153327938, "activation_energy_ref": 42.59586827154271, "activation_energy_abs_error": 35.90908326173667, "enthalpy_of_reaction_pred": 11.935635201574769, "enthalpy_of_reaction_ref": 11.379107666318305, "enthalpy_of_reaction_abs_error": 0.556527535256464 }, "001462": { "activation_energy_pred": 116.8228445435816, "activation_energy_ref": 76.2145183137618, "activation_energy_abs_error": 40.608326229819795, "enthalpy_of_reaction_pred": 85.93657345123938, "enthalpy_of_reaction_ref": 62.5068030191178, "enthalpy_of_reaction_abs_error": 23.429770432121586 }, "004110": { "activation_energy_pred": 68.22454121345072, "activation_energy_ref": 56.62636903129169, "activation_energy_abs_error": 11.598172182159033, "enthalpy_of_reaction_pred": 26.303437576279975, "enthalpy_of_reaction_ref": 28.107183077489026, "enthalpy_of_reaction_abs_error": 1.8037455012090504 }, "006647": { "activation_energy_pred": 69.29424436829868, "activation_energy_ref": 63.5776099957875, "activation_energy_abs_error": 5.71663437251118, "enthalpy_of_reaction_pred": -14.998364234401379, "enthalpy_of_reaction_ref": -10.672814717399888, "enthalpy_of_reaction_abs_error": 4.325549517001491 }, "010722": { "activation_energy_pred": 127.37349566043122, "activation_energy_ref": 107.71392254173406, "activation_energy_abs_error": 19.659573118697153, "enthalpy_of_reaction_pred": 33.96026015840471, "enthalpy_of_reaction_ref": 36.07181252349983, "enthalpy_of_reaction_abs_error": 2.111552365095122 }, "007795": { "activation_energy_pred": 102.2636216043029, "activation_energy_ref": 90.1580330230936, "activation_energy_abs_error": 12.105588581209304, "enthalpy_of_reaction_pred": 4.504013283614768, "enthalpy_of_reaction_ref": 4.493009085446829, "enthalpy_of_reaction_abs_error": 0.011004198167938739 }, "003335": { "activation_energy_pred": 60.07227717011119, "activation_energy_ref": 52.742607114836574, "activation_energy_abs_error": 7.329670055274619, "enthalpy_of_reaction_pred": 16.732409348594956, "enthalpy_of_reaction_ref": 15.12651359877782, "enthalpy_of_reaction_abs_error": 1.6058957498171367 }, "006475": { "activation_energy_pred": 71.09584968173294, "activation_energy_ref": 48.87202998777502, "activation_energy_abs_error": 22.22381969395792, "enthalpy_of_reaction_pred": 12.340996397077106, "enthalpy_of_reaction_ref": 13.845114952331642, "enthalpy_of_reaction_abs_error": 1.5041185552545357 }, "010510": { "activation_energy_pred": 127.53113612535526, "activation_energy_ref": 95.79208251586533, "activation_energy_abs_error": 31.73905360948993, "enthalpy_of_reaction_pred": 16.101847488898784, "enthalpy_of_reaction_ref": 14.107415220700204, "enthalpy_of_reaction_abs_error": 1.9944322681985795 }, "003107": { "activation_energy_pred": 87.9521193956607, "activation_energy_ref": 68.0616581835784, "activation_energy_abs_error": 19.8904612120823, "enthalpy_of_reaction_pred": -11.597834205284016, "enthalpy_of_reaction_ref": -9.738347723177867, "enthalpy_of_reaction_abs_error": 1.8594864821061492 }, "000782": { "activation_energy_pred": 108.32151947077364, "activation_energy_ref": 117.08059227542253, "activation_energy_abs_error": 8.759072804648895, "enthalpy_of_reaction_pred": 83.54944641093607, "enthalpy_of_reaction_ref": 86.09488177963067, "enthalpy_of_reaction_abs_error": 2.545435368694598 }, "001650": { "activation_energy_pred": 75.55482283252059, "activation_energy_ref": 72.43476483385894, "activation_energy_abs_error": 3.1200579986616503, "enthalpy_of_reaction_pred": 29.478766941203503, "enthalpy_of_reaction_ref": 27.529297136556124, "enthalpy_of_reaction_abs_error": 1.9494698046473786 }, "004322": { "activation_energy_pred": 130.23354409550666, "activation_energy_ref": 108.49469753663288, "activation_energy_abs_error": 21.738846558873774, "enthalpy_of_reaction_pred": 103.3671048588003, "enthalpy_of_reaction_ref": 73.95425167304347, "enthalpy_of_reaction_abs_error": 29.41285318575683 }, "000544": { "activation_energy_pred": 106.27219342670287, "activation_energy_ref": 91.77429204803775, "activation_energy_abs_error": 14.49790137866512, "enthalpy_of_reaction_pred": 49.499105986818904, "enthalpy_of_reaction_ref": 39.14840213037678, "enthalpy_of_reaction_abs_error": 10.350703856442124 }, "001496": { "activation_energy_pred": 80.90333860678948, "activation_energy_ref": 73.10878967805183, "activation_energy_abs_error": 7.79454892873764, "enthalpy_of_reaction_pred": 38.948454869998386, "enthalpy_of_reaction_ref": 41.78046692858334, "enthalpy_of_reaction_abs_error": 2.832012058584951 }, "005036": { "activation_energy_pred": 61.58112162014004, "activation_energy_ref": 44.53628167344141, "activation_energy_abs_error": 17.04483994669863, "enthalpy_of_reaction_pred": 19.389777185948333, "enthalpy_of_reaction_ref": 19.528371728170896, "enthalpy_of_reaction_abs_error": 0.13859454222256318 }, "011604": { "activation_energy_pred": 94.20143782664672, "activation_energy_ref": 84.65918364192476, "activation_energy_abs_error": 9.542254184721969, "enthalpy_of_reaction_pred": 20.110419311298756, "enthalpy_of_reaction_ref": 21.189656501461286, "enthalpy_of_reaction_abs_error": 1.0792371901625302 }, "007761": { "activation_energy_pred": 215.0215941593924, "activation_energy_ref": 191.01553598468308, "activation_energy_abs_error": 24.006058174709324, "enthalpy_of_reaction_pred": 176.7600013151532, "enthalpy_of_reaction_ref": 177.665675399272, "enthalpy_of_reaction_abs_error": 0.9056740841188002 }, "002213": { "activation_energy_pred": 90.05774560573627, "activation_energy_ref": 63.10650878143497, "activation_energy_abs_error": 26.951236824301304, "enthalpy_of_reaction_pred": 12.543676994828274, "enthalpy_of_reaction_ref": 12.520933150750352, "enthalpy_of_reaction_abs_error": 0.022743844077922404 }, "008729": { "activation_energy_pred": 96.70116519904695, "activation_energy_ref": 93.36311102594482, "activation_energy_abs_error": 3.3380541731021367, "enthalpy_of_reaction_pred": 46.72913781742682, "enthalpy_of_reaction_ref": 46.223873274429934, "enthalpy_of_reaction_abs_error": 0.5052645429968834 }, "011436": { "activation_energy_pred": 126.5852933357819, "activation_energy_ref": 87.4289306026767, "activation_energy_abs_error": 39.1563627331052, "enthalpy_of_reaction_pred": 72.7172944638296, "enthalpy_of_reaction_ref": 37.604515464714495, "enthalpy_of_reaction_abs_error": 35.11277899911511 }, "006481": { "activation_energy_pred": 124.3107666275464, "activation_energy_ref": 110.20340872125234, "activation_energy_abs_error": 14.107357906294055, "enthalpy_of_reaction_pred": 45.040132836060366, "enthalpy_of_reaction_ref": 44.265550627344055, "enthalpy_of_reaction_abs_error": 0.7745822087163106 }, "007553": { "activation_energy_pred": 111.01266740771825, "activation_energy_ref": 88.61145628720988, "activation_energy_abs_error": 22.40121112050838, "enthalpy_of_reaction_pred": 51.27819123386871, "enthalpy_of_reaction_ref": 57.83507296687458, "enthalpy_of_reaction_abs_error": 6.556881733005866 }, "002021": { "activation_energy_pred": 113.81641567675979, "activation_energy_ref": 86.08334068855038, "activation_energy_abs_error": 27.73307498820941, "enthalpy_of_reaction_pred": 100.07917516175075, "enthalpy_of_reaction_ref": 72.47016439901199, "enthalpy_of_reaction_abs_error": 27.609010762738762 }, "000776": { "activation_energy_pred": 95.36122124717804, "activation_energy_ref": 94.43625133379828, "activation_energy_abs_error": 0.9249699133797549, "enthalpy_of_reaction_pred": 72.85241486234008, "enthalpy_of_reaction_ref": 61.8689133694279, "enthalpy_of_reaction_abs_error": 10.983501492912183 }, "005204": { "activation_energy_pred": 87.46793796768179, "activation_energy_ref": 47.15426032774849, "activation_energy_abs_error": 40.3136776399333, "enthalpy_of_reaction_pred": 45.33289369952399, "enthalpy_of_reaction_ref": 32.95806921151234, "enthalpy_of_reaction_abs_error": 12.374824488011654 }, "007137": { "activation_energy_pred": 110.23572511630482, "activation_energy_ref": 109.80834966691327, "activation_energy_abs_error": 0.4273754493915476, "enthalpy_of_reaction_pred": 35.424064475577325, "enthalpy_of_reaction_ref": 38.11440284998389, "enthalpy_of_reaction_abs_error": 2.690338374406565 }, "010180": { "activation_energy_pred": 116.96922497526975, "activation_energy_ref": 102.75665284786373, "activation_energy_abs_error": 14.21257212740602, "enthalpy_of_reaction_pred": 56.89694780515856, "enthalpy_of_reaction_ref": 58.58841105236206, "enthalpy_of_reaction_abs_error": 1.691463247203501 }, "008943": { "activation_energy_pred": 77.71674920865917, "activation_energy_ref": 59.41393242854974, "activation_energy_abs_error": 18.302816780109424, "enthalpy_of_reaction_pred": 43.57632851891685, "enthalpy_of_reaction_ref": 47.96036499275942, "enthalpy_of_reaction_abs_error": 4.384036473842571 }, "009891": { "activation_energy_pred": 74.0684984489344, "activation_energy_ref": 77.31846695116838, "activation_energy_abs_error": 3.249968502233969, "enthalpy_of_reaction_pred": 22.655186816555215, "enthalpy_of_reaction_ref": 22.139259776711697, "enthalpy_of_reaction_abs_error": 0.5159270398435183 }, "011052": { "activation_energy_pred": 60.624018797359895, "activation_energy_ref": 47.4487114820804, "activation_energy_abs_error": 13.175307315279497, "enthalpy_of_reaction_pred": 20.24553970983834, "enthalpy_of_reaction_ref": 21.666274653427536, "enthalpy_of_reaction_abs_error": 1.4207349435891956 }, "003597": { "activation_energy_pred": 115.24643989431206, "activation_energy_ref": 105.79231384105515, "activation_energy_abs_error": 9.454126053256914, "enthalpy_of_reaction_pred": 95.19232074904721, "enthalpy_of_reaction_ref": 74.63697731227148, "enthalpy_of_reaction_abs_error": 20.55534343677573 }, "002445": { "activation_energy_pred": 91.71297048745328, "activation_energy_ref": 103.2397697387496, "activation_energy_abs_error": 11.526799251296325, "enthalpy_of_reaction_pred": 29.09592581211473, "enthalpy_of_reaction_ref": 24.71292101533618, "enthalpy_of_reaction_abs_error": 4.38300479677855 }, "000312": { "activation_energy_pred": 80.41915717881056, "activation_energy_ref": 72.72060260517173, "activation_energy_abs_error": 7.69855457363883, "enthalpy_of_reaction_pred": 65.161812180595, "enthalpy_of_reaction_ref": 52.29165962152183, "enthalpy_of_reaction_abs_error": 12.870152559073176 }, "005660": { "activation_energy_pred": 98.71671114346827, "activation_energy_ref": 83.58465434191748, "activation_energy_abs_error": 15.132056801550789, "enthalpy_of_reaction_pred": 76.72586628622958, "enthalpy_of_reaction_ref": 77.23613250281778, "enthalpy_of_reaction_abs_error": 0.5102662165882066 }, "000120": { "activation_energy_pred": 107.21803621627623, "activation_energy_ref": 92.90093192917993, "activation_energy_abs_error": 14.3171042870963, "enthalpy_of_reaction_pred": 112.96065315286978, "enthalpy_of_reaction_ref": 79.55446717390441, "enthalpy_of_reaction_abs_error": 33.40618597896537 }, "005452": { "activation_energy_pred": 122.01371985292644, "activation_energy_ref": 111.56548939549248, "activation_energy_abs_error": 10.448230457433965, "enthalpy_of_reaction_pred": 67.58271932054777, "enthalpy_of_reaction_ref": 67.72730307574966, "enthalpy_of_reaction_abs_error": 0.14458375520189293 }, "004580": { "activation_energy_pred": 84.2025283370458, "activation_energy_ref": 69.94856943935156, "activation_energy_abs_error": 14.253958897694247, "enthalpy_of_reaction_pred": 69.08030373734073, "enthalpy_of_reaction_ref": 64.60298986910493, "enthalpy_of_reaction_abs_error": 4.477313868235797 }, "007305": { "activation_energy_pred": 123.52256430292618, "activation_energy_ref": 96.96591154695489, "activation_energy_abs_error": 26.5566527559713, "enthalpy_of_reaction_pred": 78.97787292805151, "enthalpy_of_reaction_ref": 62.82808352826396, "enthalpy_of_reaction_abs_error": 16.14978939978755 }, "011260": { "activation_energy_pred": 97.06148626172217, "activation_energy_ref": 89.13099539538962, "activation_energy_abs_error": 7.930490866332548, "enthalpy_of_reaction_pred": 107.51079707971076, "enthalpy_of_reaction_ref": 87.89524461017572, "enthalpy_of_reaction_abs_error": 19.615552469535032 }, "002677": { "activation_energy_pred": 74.07975848211208, "activation_energy_ref": 59.66945697530173, "activation_energy_abs_error": 14.410301506810356, "enthalpy_of_reaction_pred": -2.443427206366323, "enthalpy_of_reaction_ref": -1.237049918010598, "enthalpy_of_reaction_abs_error": 1.2063772883557249 }, "007598": { "activation_energy_pred": 111.45180870287004, "activation_energy_ref": 76.72751343960408, "activation_energy_abs_error": 34.72429526326596, "enthalpy_of_reaction_pred": 98.41269024682697, "enthalpy_of_reaction_ref": 70.56144907229464, "enthalpy_of_reaction_abs_error": 27.851241174532333 }, "003904": { "activation_energy_pred": 82.33336282434175, "activation_energy_ref": 81.68618028322817, "activation_energy_abs_error": 0.6471825411135796, "enthalpy_of_reaction_pred": -3.3104497634340078, "enthalpy_of_reaction_ref": -4.715922844567103, "enthalpy_of_reaction_abs_error": 1.4054730811330955 }, "009402": { "activation_energy_pred": 98.4577303796541, "activation_energy_ref": 75.59479832573561, "activation_energy_abs_error": 22.862932053918485, "enthalpy_of_reaction_pred": 25.875556314334972, "enthalpy_of_reaction_ref": 24.00490843949956, "enthalpy_of_reaction_abs_error": 1.870647874835413 }, "003138": { "activation_energy_pred": 136.92200382164447, "activation_energy_ref": 97.63690006113029, "activation_energy_abs_error": 39.285103760514176, "enthalpy_of_reaction_pred": 76.6470460537821, "enthalpy_of_reaction_ref": 72.89986617938848, "enthalpy_of_reaction_abs_error": 3.7471798743936233 }, "006678": { "activation_energy_pred": 46.14361609055777, "activation_energy_ref": 34.74581163469702, "activation_energy_abs_error": 11.39780445586075, "enthalpy_of_reaction_pred": 0.1351203985104803, "enthalpy_of_reaction_ref": 1.3107786389882676, "enthalpy_of_reaction_abs_error": 1.1756582404777873 }, "009630": { "activation_energy_pred": 98.75049124311772, "activation_energy_ref": 69.96050071582431, "activation_energy_abs_error": 28.789990527293412, "enthalpy_of_reaction_pred": 73.25777605790063, "enthalpy_of_reaction_ref": 55.23767549303011, "enthalpy_of_reaction_abs_error": 18.020100564870518 }, "004913": { "activation_energy_pred": 105.7654919323104, "activation_energy_ref": 92.31480503207422, "activation_energy_abs_error": 13.450686900236178, "enthalpy_of_reaction_pred": 27.170460133376764, "enthalpy_of_reaction_ref": 27.35406010222505, "enthalpy_of_reaction_abs_error": 0.18359996884828433 }, "010379": { "activation_energy_pred": 100.12421529457788, "activation_energy_ref": 69.54541080677882, "activation_energy_abs_error": 30.57880448779906, "enthalpy_of_reaction_pred": 70.17252695860225, "enthalpy_of_reaction_ref": 51.765039445715956, "enthalpy_of_reaction_abs_error": 18.40748751288629 }, "008386": { "activation_energy_pred": 119.94187374244211, "activation_energy_ref": 121.0932008329255, "activation_energy_abs_error": 1.1513270904833917, "enthalpy_of_reaction_pred": 42.84442636030144, "enthalpy_of_reaction_ref": 38.253458630584646, "enthalpy_of_reaction_abs_error": 4.590967729716795 }, "009254": { "activation_energy_pred": 62.76342510708491, "activation_energy_ref": 46.35504653234966, "activation_energy_abs_error": 16.408378574735252, "enthalpy_of_reaction_pred": 11.732954603794497, "enthalpy_of_reaction_ref": 13.80921105784364, "enthalpy_of_reaction_abs_error": 2.076256454049144 }, "001039": { "activation_energy_pred": 105.72045179948327, "activation_energy_ref": 64.71216302213725, "activation_energy_abs_error": 41.008288777346024, "enthalpy_of_reaction_pred": 60.54519856488332, "enthalpy_of_reaction_ref": 50.9154649420816, "enthalpy_of_reaction_abs_error": 9.629733622801723 }, "001805": { "activation_energy_pred": 101.38533901399933, "activation_energy_ref": 82.81446932198014, "activation_energy_abs_error": 18.570869692019187, "enthalpy_of_reaction_pred": 90.12530580497696, "enthalpy_of_reaction_ref": 81.69409800923313, "enthalpy_of_reaction_abs_error": 8.43120779574383 }, "005499": { "activation_energy_pred": 146.08767085379804, "activation_energy_ref": 122.09261750263977, "activation_energy_abs_error": 23.995053351158276, "enthalpy_of_reaction_pred": 27.046599768073065, "enthalpy_of_reaction_ref": 26.133068841299973, "enthalpy_of_reaction_abs_error": 0.9135309267730918 }, "004779": { "activation_energy_pred": 124.05178586373222, "activation_energy_ref": 101.62359040751471, "activation_energy_abs_error": 22.42819545621751, "enthalpy_of_reaction_pred": 86.21807428143802, "enthalpy_of_reaction_ref": 80.24958010070259, "enthalpy_of_reaction_abs_error": 5.9684941807354335 }, "008988": { "activation_energy_pred": 103.70490585506195, "activation_energy_ref": 98.45411754198722, "activation_energy_abs_error": 5.250788313074736, "enthalpy_of_reaction_pred": 98.30008991473005, "enthalpy_of_reaction_ref": 60.18967636648449, "enthalpy_of_reaction_abs_error": 38.11041354824556 }, "011099": { "activation_energy_pred": 106.09203289536526, "activation_energy_ref": 78.60115782785579, "activation_energy_abs_error": 27.490875067509478, "enthalpy_of_reaction_pred": 78.32479100191267, "enthalpy_of_reaction_ref": 55.48812562189414, "enthalpy_of_reaction_abs_error": 22.83666538001853 }, "010977": { "activation_energy_pred": 107.44323688047007, "activation_energy_ref": 68.85682849635486, "activation_energy_abs_error": 38.5864083841152, "enthalpy_of_reaction_pred": -45.648174629342975, "enthalpy_of_reaction_ref": -36.67547347783693, "enthalpy_of_reaction_abs_error": 8.972701151506044 }, "009066": { "activation_energy_pred": 133.5890339917969, "activation_energy_ref": 99.27148116973694, "activation_energy_abs_error": 34.31755282205995, "enthalpy_of_reaction_pred": 91.52154992290889, "enthalpy_of_reaction_ref": 53.40303841003333, "enthalpy_of_reaction_abs_error": 38.11851151287556 }, "006812": { "activation_energy_pred": 109.89792412001407, "activation_energy_ref": 73.97889465946355, "activation_energy_abs_error": 35.91902946055052, "enthalpy_of_reaction_pred": 44.79241210545297, "enthalpy_of_reaction_ref": 46.62588425501599, "enthalpy_of_reaction_abs_error": 1.833472149563022 }, "008372": { "activation_energy_pred": 102.66898279983434, "activation_energy_ref": 83.47152882060618, "activation_energy_abs_error": 19.197453979228158, "enthalpy_of_reaction_pred": 64.33982975632534, "enthalpy_of_reaction_ref": 66.33999796494027, "enthalpy_of_reaction_abs_error": 2.000168208614923 }, "002648": { "activation_energy_pred": 148.62117832584772, "activation_energy_ref": 132.10313791208318, "activation_energy_abs_error": 16.51804041376454, "enthalpy_of_reaction_pred": 57.5500297312974, "enthalpy_of_reaction_ref": 66.00811951138894, "enthalpy_of_reaction_abs_error": 8.45808978009154 }, "000923": { "activation_energy_pred": 86.07169384974986, "activation_energy_ref": 70.4572302319284, "activation_energy_abs_error": 15.614463617821457, "enthalpy_of_reaction_pred": 31.415492653177353, "enthalpy_of_reaction_ref": 28.457488157757325, "enthalpy_of_reaction_abs_error": 2.9580044954200275 }, "007108": { "activation_energy_pred": 105.10114997296478, "activation_energy_ref": 89.17075489618583, "activation_energy_abs_error": 15.93039507677895, "enthalpy_of_reaction_pred": 83.3467658131558, "enthalpy_of_reaction_ref": 81.79229489242425, "enthalpy_of_reaction_abs_error": 1.5544709207315464 }, "007934": { "activation_energy_pred": 76.99610708327964, "activation_energy_ref": 55.90369306560024, "activation_energy_abs_error": 21.092414017679403, "enthalpy_of_reaction_pred": 68.46100191082223, "enthalpy_of_reaction_ref": 50.68423636895022, "enthalpy_of_reaction_abs_error": 17.77676554187201 }, "008140": { "activation_energy_pred": 111.65448930065031, "activation_energy_ref": 79.25581810687436, "activation_energy_abs_error": 32.398671193775954, "enthalpy_of_reaction_pred": 80.4641973116668, "enthalpy_of_reaction_ref": 34.44367612514179, "enthalpy_of_reaction_abs_error": 46.020521186525 }, "010983": { "activation_energy_pred": 83.00896481689415, "activation_energy_ref": 80.86531119936262, "activation_energy_abs_error": 2.143653617531527, "enthalpy_of_reaction_pred": 62.53822444289108, "enthalpy_of_reaction_ref": 41.56218996227835, "enthalpy_of_reaction_abs_error": 20.976034480612725 }, "011851": { "activation_energy_pred": 58.46209242125042, "activation_energy_ref": 55.4177139159292, "activation_energy_abs_error": 3.0443785053212196, "enthalpy_of_reaction_pred": 25.290034587465925, "enthalpy_of_reaction_ref": 23.523227604018757, "enthalpy_of_reaction_abs_error": 1.766806983447168 }, "009092": { "activation_energy_pred": 85.39609185716836, "activation_energy_ref": 77.1093544466712, "activation_energy_abs_error": 8.286737410497153, "enthalpy_of_reaction_pred": -9.84126902470598, "enthalpy_of_reaction_ref": -11.021166423568502, "enthalpy_of_reaction_abs_error": 1.179897398862522 }, "000749": { "activation_energy_pred": 120.07699414095259, "activation_energy_ref": 130.37806090450613, "activation_energy_abs_error": 10.301066763553536, "enthalpy_of_reaction_pred": 98.87435160839232, "enthalpy_of_reaction_ref": 96.29837508776109, "enthalpy_of_reaction_abs_error": 2.5759765206312295 }, "011409": { "activation_energy_pred": 123.04964290815406, "activation_energy_ref": 106.417380586121, "activation_energy_abs_error": 16.632262322033057, "enthalpy_of_reaction_pred": 15.313645164278569, "enthalpy_of_reaction_ref": 15.351752343209228, "enthalpy_of_reaction_abs_error": 0.03810717893065885 }, "002822": { "activation_energy_pred": 129.24266117310617, "activation_energy_ref": 125.28311745688552, "activation_energy_abs_error": 3.959543716220651, "enthalpy_of_reaction_pred": 91.40894959081197, "enthalpy_of_reaction_ref": 68.86879453680012, "enthalpy_of_reaction_abs_error": 22.540155054011848 }, "008524": { "activation_energy_pred": 128.04909765295452, "activation_energy_ref": 116.5780338239856, "activation_energy_abs_error": 11.471063828968909, "enthalpy_of_reaction_pred": 96.34084413634264, "enthalpy_of_reaction_ref": 91.1259246848058, "enthalpy_of_reaction_abs_error": 5.2149194515368436 }, "008716": { "activation_energy_pred": 75.26206196908606, "activation_energy_ref": 76.54283759646933, "activation_energy_abs_error": 1.2807756273832638, "enthalpy_of_reaction_pred": 67.87548018395319, "enthalpy_of_reaction_ref": 70.85231852825382, "enthalpy_of_reaction_abs_error": 2.9768383443006314 }, "005835": { "activation_energy_pred": 88.70654162066057, "activation_energy_ref": 55.16229416325223, "activation_energy_abs_error": 33.544247457408346, "enthalpy_of_reaction_pred": 44.27445057788282, "enthalpy_of_reaction_ref": 42.76262445290922, "enthalpy_of_reaction_abs_error": 1.5118261249735951 }, "005009": { "activation_energy_pred": 85.72263282025233, "activation_energy_ref": 74.8802319157403, "activation_energy_abs_error": 10.842400904512033, "enthalpy_of_reaction_pred": -9.480947962001665, "enthalpy_of_reaction_ref": -11.651053821726236, "enthalpy_of_reaction_abs_error": 2.170105859724572 }, "000127": { "activation_energy_pred": 104.26790751551744, "activation_energy_ref": 68.10837299915147, "activation_energy_abs_error": 36.159534516365966, "enthalpy_of_reaction_pred": 39.32003596588038, "enthalpy_of_reaction_ref": 37.83809060938074, "enthalpy_of_reaction_abs_error": 1.4819453564996365 }, "005455": { "activation_energy_pred": 102.30866173715913, "activation_energy_ref": 106.44186757368152, "activation_energy_abs_error": 4.133205836522393, "enthalpy_of_reaction_pred": 29.906648203148507, "enthalpy_of_reaction_ref": 31.710216341831256, "enthalpy_of_reaction_abs_error": 1.8035681386827491 }, "004587": { "activation_energy_pred": 102.91670353041263, "activation_energy_ref": 90.05295330251101, "activation_energy_abs_error": 12.863750227901619, "enthalpy_of_reaction_pred": 22.058405056450283, "enthalpy_of_reaction_ref": 21.99343316911836, "enthalpy_of_reaction_abs_error": 0.06497188733192161 }, "007302": { "activation_energy_pred": 73.93337805039482, "activation_energy_ref": 53.156066879833816, "activation_energy_abs_error": 20.777311170561006, "enthalpy_of_reaction_pred": 50.962910304020625, "enthalpy_of_reaction_ref": 45.807065558299655, "enthalpy_of_reaction_abs_error": 5.1558447457209695 }, "011267": { "activation_energy_pred": 96.11564347217791, "activation_energy_ref": 71.55040792055661, "activation_energy_abs_error": 24.5652355516213, "enthalpy_of_reaction_pred": 91.49902985646622, "enthalpy_of_reaction_ref": 59.11985163029749, "enthalpy_of_reaction_abs_error": 32.37917822616873 }, "002670": { "activation_energy_pred": 81.79288123029983, "activation_energy_ref": 62.149184002380935, "activation_energy_abs_error": 19.643697227918892, "enthalpy_of_reaction_pred": 53.03475641447585, "enthalpy_of_reaction_ref": 46.02210137549264, "enthalpy_of_reaction_abs_error": 7.012655038983212 }, "009298": { "activation_energy_pred": 106.13707302819239, "activation_energy_ref": 69.05867632391164, "activation_energy_abs_error": 37.07839670428075, "enthalpy_of_reaction_pred": 79.00039299446507, "enthalpy_of_reaction_ref": 36.690179224620806, "enthalpy_of_reaction_abs_error": 42.31021376984427 }, "008944": { "activation_energy_pred": 116.85662464320194, "activation_energy_ref": 117.26403242704691, "activation_energy_abs_error": 0.4074077838449739, "enthalpy_of_reaction_pred": 27.857322159106843, "enthalpy_of_reaction_ref": 31.343724466947606, "enthalpy_of_reaction_abs_error": 3.4864023078407627 }, "010187": { "activation_energy_pred": 115.41534039244289, "activation_energy_ref": 122.41158394521335, "activation_energy_abs_error": 6.996243552770466, "enthalpy_of_reaction_pred": 45.73825489502633, "enthalpy_of_reaction_ref": 46.1122970112192, "enthalpy_of_reaction_abs_error": 0.374042116192868 }, "007130": { "activation_energy_pred": 112.21749096107669, "activation_energy_ref": 86.85399703087751, "activation_energy_abs_error": 25.363493930199184, "enthalpy_of_reaction_pred": 12.588717127684504, "enthalpy_of_reaction_ref": 15.773896336992038, "enthalpy_of_reaction_abs_error": 3.1851792093075346 }, "011055": { "activation_energy_pred": 83.97732767285197, "activation_energy_ref": 65.34063639052329, "activation_energy_abs_error": 18.636691282328684, "enthalpy_of_reaction_pred": 61.20954052422894, "enthalpy_of_reaction_ref": 36.52165045464062, "enthalpy_of_reaction_abs_error": 24.68789006958832 }, "009896": { "activation_energy_pred": 123.29736363876145, "activation_energy_ref": 112.21323753238539, "activation_energy_abs_error": 11.084126106376061, "enthalpy_of_reaction_pred": 46.05353582490352, "enthalpy_of_reaction_ref": 35.68452636594884, "enthalpy_of_reaction_abs_error": 10.369009458954679 }, "003590": { "activation_energy_pred": 103.33332475915086, "activation_energy_ref": 87.78358520189067, "activation_energy_abs_error": 15.549739557260182, "enthalpy_of_reaction_pred": 62.56074450930464, "enthalpy_of_reaction_ref": 55.14800539644784, "enthalpy_of_reaction_abs_error": 7.412739112856798 }, "008178": { "activation_energy_pred": 95.53012174530886, "activation_energy_ref": 82.16219979120069, "activation_energy_abs_error": 13.36792195410817, "enthalpy_of_reaction_pred": 68.43848184440867, "enthalpy_of_reaction_ref": 74.54990221827757, "enthalpy_of_reaction_abs_error": 6.111420373868896 }, "011869": { "activation_energy_pred": 109.74028365509002, "activation_energy_ref": 102.1856303543027, "activation_energy_abs_error": 7.554653300787322, "enthalpy_of_reaction_pred": 83.45936614525272, "enthalpy_of_reaction_ref": 61.046533242828446, "enthalpy_of_reaction_abs_error": 22.41283290242427 }, "002442": { "activation_energy_pred": 122.05875998575357, "activation_energy_ref": 97.85621517905383, "activation_energy_abs_error": 24.202544806699734, "enthalpy_of_reaction_pred": 56.12000551374513, "enthalpy_of_reaction_ref": 53.31715357603389, "enthalpy_of_reaction_abs_error": 2.802851937711239 }, "000315": { "activation_energy_pred": 93.77355656470172, "activation_energy_ref": 72.83567409604439, "activation_energy_abs_error": 20.937882468657335, "enthalpy_of_reaction_pred": 81.04971903853584, "enthalpy_of_reaction_ref": 51.98045616110903, "enthalpy_of_reaction_abs_error": 29.06926287742681 }, "005667": { "activation_energy_pred": 53.75539853985538, "activation_energy_ref": 45.86284499889007, "activation_energy_abs_error": 7.892553540965309, "enthalpy_of_reaction_pred": 9.13188693250413, "enthalpy_of_reaction_ref": 7.998982701887144, "enthalpy_of_reaction_abs_error": 1.1329042306169868 }, "006486": { "activation_energy_pred": 88.48134095646674, "activation_energy_ref": 72.46310435293708, "activation_energy_abs_error": 16.018236603529658, "enthalpy_of_reaction_pred": 19.32221698667854, "enthalpy_of_reaction_ref": 20.722912838245975, "enthalpy_of_reaction_abs_error": 1.4006958515674341 }, "011431": { "activation_energy_pred": 92.51243284530938, "activation_energy_ref": 105.18531955647632, "activation_energy_abs_error": 12.672886711166939, "enthalpy_of_reaction_pred": 15.26860503142234, "enthalpy_of_reaction_ref": 16.51968272269005, "enthalpy_of_reaction_abs_error": 1.2510776912677102 }, "007554": { "activation_energy_pred": 106.98157551887562, "activation_energy_ref": 98.40524484688649, "activation_energy_abs_error": 8.576330671989126, "enthalpy_of_reaction_pred": 73.59557705416228, "enthalpy_of_reaction_ref": 52.86714351904811, "enthalpy_of_reaction_abs_error": 20.728433535114164 }, "002026": { "activation_energy_pred": 121.9123795540363, "activation_energy_ref": 104.92694843854406, "activation_energy_abs_error": 16.985431115492247, "enthalpy_of_reaction_pred": 18.804255459050182, "enthalpy_of_reaction_ref": 21.40724992172909, "enthalpy_of_reaction_abs_error": 2.6029944626789074 }, "000771": { "activation_energy_pred": 141.59491760339006, "activation_energy_ref": 112.03147716078092, "activation_energy_abs_error": 29.563440442609135, "enthalpy_of_reaction_pred": 71.45617074443726, "enthalpy_of_reaction_ref": 73.45919264981057, "enthalpy_of_reaction_abs_error": 2.0030219053733163 }, "005203": { "activation_energy_pred": 132.80083166717668, "activation_energy_ref": 66.17204104422126, "activation_energy_abs_error": 66.62879062295542, "enthalpy_of_reaction_pred": 109.31240239317412, "enthalpy_of_reaction_ref": 52.38362577510998, "enthalpy_of_reaction_abs_error": 56.92877661806415 }, "000543": { "activation_energy_pred": 89.24702321467339, "activation_energy_ref": 75.08857634867309, "activation_energy_abs_error": 14.158446866000304, "enthalpy_of_reaction_pred": 35.49162467481801, "enthalpy_of_reaction_ref": 37.27930065951659, "enthalpy_of_reaction_abs_error": 1.7876759846985806 }, "001491": { "activation_energy_pred": 82.69368388701696, "activation_energy_ref": 75.02094990611658, "activation_energy_abs_error": 7.672733980900375, "enthalpy_of_reaction_pred": -3.1190291988896206, "enthalpy_of_reaction_ref": -4.02718039372121, "enthalpy_of_reaction_abs_error": 0.9081511948315892 }, "005031": { "activation_energy_pred": 95.78910250912304, "activation_energy_ref": 72.60428098999546, "activation_energy_abs_error": 23.18482151912758, "enthalpy_of_reaction_pred": 82.37840295718343, "enthalpy_of_reaction_ref": 66.88460394213325, "enthalpy_of_reaction_abs_error": 15.493799015050172 }, "011603": { "activation_energy_pred": 100.03413502892363, "activation_energy_ref": 119.36449123581406, "activation_energy_abs_error": 19.33035620689043, "enthalpy_of_reaction_pred": -14.638043171726167, "enthalpy_of_reaction_ref": -8.178777776600327, "enthalpy_of_reaction_abs_error": 6.45926539512584 }, "007766": { "activation_energy_pred": 118.54562962453929, "activation_energy_ref": 143.3097141139733, "activation_energy_abs_error": 24.764084489434026, "enthalpy_of_reaction_pred": 99.13333237217739, "enthalpy_of_reaction_ref": 100.6036376125121, "enthalpy_of_reaction_abs_error": 1.47030524033471 }, "002214": { "activation_energy_pred": 122.26144058350474, "activation_energy_ref": 88.49298746019485, "activation_energy_abs_error": 33.76845312330988, "enthalpy_of_reaction_pred": 87.98589949525194, "enthalpy_of_reaction_ref": 77.54079072587774, "enthalpy_of_reaction_abs_error": 10.445108769374201 }, "006472": { "activation_energy_pred": 122.50916131411213, "activation_energy_ref": 105.93561974316253, "activation_energy_abs_error": 16.5735415709496, "enthalpy_of_reaction_pred": 29.028365612844937, "enthalpy_of_reaction_ref": 30.984653079591226, "enthalpy_of_reaction_abs_error": 1.9562874667462893 }, "010517": { "activation_energy_pred": 113.72633541107643, "activation_energy_ref": 78.09457101672888, "activation_energy_abs_error": 35.631764394347556, "enthalpy_of_reaction_pred": 59.0250940816768, "enthalpy_of_reaction_ref": 19.336405480135, "enthalpy_of_reaction_abs_error": 39.6886886015418 }, "003100": { "activation_energy_pred": 98.0298491177382, "activation_energy_ref": 71.60430426808307, "activation_energy_abs_error": 26.425544849655125, "enthalpy_of_reaction_pred": 50.59132920813863, "enthalpy_of_reaction_ref": 30.040970481582917, "enthalpy_of_reaction_abs_error": 20.550358726555714 }, "000785": { "activation_energy_pred": 99.67381396624842, "activation_energy_ref": 88.17252754513174, "activation_energy_abs_error": 11.501286421116674, "enthalpy_of_reaction_pred": 56.14252558015869, "enthalpy_of_reaction_ref": 56.901950850879075, "enthalpy_of_reaction_abs_error": 0.759425270720385 }, "001657": { "activation_energy_pred": 83.48188621166628, "activation_energy_ref": 79.05671136607998, "activation_energy_abs_error": 4.425174845586298, "enthalpy_of_reaction_pred": 15.223564898595214, "enthalpy_of_reaction_ref": 14.24641414891812, "enthalpy_of_reaction_abs_error": 0.9771507496770937 }, "004325": { "activation_energy_pred": 107.80355794314528, "activation_energy_ref": 81.72286316790269, "activation_energy_abs_error": 26.08069477524259, "enthalpy_of_reaction_pred": 72.94249512802344, "enthalpy_of_reaction_ref": 50.45052662346279, "enthalpy_of_reaction_abs_error": 22.491968504560646 }, "001465": { "activation_energy_pred": 103.85128628677921, "activation_energy_ref": 101.19932417679229, "activation_energy_abs_error": 2.6519621099869255, "enthalpy_of_reaction_pred": 48.8910641935654, "enthalpy_of_reaction_ref": 46.081518425635295, "enthalpy_of_reaction_abs_error": 2.8095457679301035 }, "004117": { "activation_energy_pred": 116.13598251782241, "activation_energy_ref": 90.69390275099431, "activation_energy_abs_error": 25.4420797668281, "enthalpy_of_reaction_pred": 0.4053611955314409, "enthalpy_of_reaction_ref": 0.31516066048061475, "enthalpy_of_reaction_abs_error": 0.09020053505082615 }, "006640": { "activation_energy_pred": 57.76397036225535, "activation_energy_ref": 64.42590337619185, "activation_energy_abs_error": 6.661933013936505, "enthalpy_of_reaction_pred": 14.683083304553293, "enthalpy_of_reaction_ref": 13.241354537662119, "enthalpy_of_reaction_abs_error": 1.441728766891174 }, "007792": { "activation_energy_pred": 75.17198170340271, "activation_energy_ref": 60.12942177944933, "activation_energy_abs_error": 15.042559923953377, "enthalpy_of_reaction_pred": 33.397258497949224, "enthalpy_of_reaction_ref": 36.15982844235259, "enthalpy_of_reaction_abs_error": 2.762569944403367 }, "010725": { "activation_energy_pred": 138.3182479395764, "activation_energy_ref": 107.73702543167747, "activation_energy_abs_error": 30.58122250789893, "enthalpy_of_reaction_pred": 95.03468028412317, "enthalpy_of_reaction_ref": 52.4757564617903, "enthalpy_of_reaction_abs_error": 42.55892382233287 }, "009608": { "activation_energy_pred": 90.32798640275723, "activation_energy_ref": 70.21069463252206, "activation_energy_abs_error": 20.11729177023517, "enthalpy_of_reaction_pred": 73.70817738623009, "enthalpy_of_reaction_ref": 33.65291776860249, "enthalpy_of_reaction_abs_error": 40.0552596176276 }, "003332": { "activation_energy_pred": 90.56444710012875, "activation_energy_ref": 64.94375178564223, "activation_energy_abs_error": 25.62069531448651, "enthalpy_of_reaction_pred": 84.15748820418958, "enthalpy_of_reaction_ref": 58.730152573407395, "enthalpy_of_reaction_abs_error": 25.42733563078218 }, "001001": { "activation_energy_pred": 182.20985738834133, "activation_energy_ref": 146.60637517584837, "activation_energy_abs_error": 35.60348221249296, "enthalpy_of_reaction_pred": 77.13122748176102, "enthalpy_of_reaction_ref": 46.72713641898008, "enthalpy_of_reaction_abs_error": 30.404091062780935 }, "004573": { "activation_energy_pred": 95.72154230988235, "activation_energy_ref": 93.46998209779849, "activation_energy_abs_error": 2.2515602120838594, "enthalpy_of_reaction_pred": 62.97736573804286, "enthalpy_of_reaction_ref": 68.98398939601611, "enthalpy_of_reaction_abs_error": 6.00662365797325 }, "010341": { "activation_energy_pred": 90.08026567212073, "activation_energy_ref": 86.62190764033585, "activation_energy_abs_error": 3.4583580317848828, "enthalpy_of_reaction_pred": 40.108238290500594, "enthalpy_of_reaction_ref": 43.941634515766054, "enthalpy_of_reaction_abs_error": 3.83339622526546 }, "011293": { "activation_energy_pred": 84.67544973181793, "activation_energy_ref": 71.81994745167322, "activation_energy_abs_error": 12.85550228014472, "enthalpy_of_reaction_pred": 36.57258786287275, "enthalpy_of_reaction_ref": 39.198209814494476, "enthalpy_of_reaction_abs_error": 2.6256219516217243 }, "006224": { "activation_energy_pred": 92.35479238038533, "activation_energy_ref": 60.958308049535844, "activation_energy_abs_error": 31.39648433084949, "enthalpy_of_reaction_pred": 65.30819261231227, "enthalpy_of_reaction_ref": 34.555031065799994, "enthalpy_of_reaction_abs_error": 30.753161546512274 }, "003756": { "activation_energy_pred": 76.25294489145745, "activation_energy_ref": 65.21980837892625, "activation_energy_abs_error": 11.0331365125312, "enthalpy_of_reaction_pred": 91.44272969043232, "enthalpy_of_reaction_ref": 61.032919801800745, "enthalpy_of_reaction_abs_error": 30.40980988863157 }, "002684": { "activation_energy_pred": 86.71351574265282, "activation_energy_ref": 90.54530976797105, "activation_energy_abs_error": 3.8317940253182314, "enthalpy_of_reaction_pred": 21.303982831479516, "enthalpy_of_reaction_ref": 19.6476864379365, "enthalpy_of_reaction_abs_error": 1.6562963935430162 }, "010173": { "activation_energy_pred": 75.26206196908606, "activation_energy_ref": 69.34675091542886, "activation_energy_abs_error": 5.915311053657206, "enthalpy_of_reaction_pred": 22.70022694938234, "enthalpy_of_reaction_ref": 24.891571073501837, "enthalpy_of_reaction_abs_error": 2.191344124119496 }, "006016": { "activation_energy_pred": 84.38268886838341, "activation_energy_ref": 59.18890302130603, "activation_energy_abs_error": 25.19378584707738, "enthalpy_of_reaction_pred": 65.2856725458696, "enthalpy_of_reaction_ref": 30.389031901810085, "enthalpy_of_reaction_abs_error": 34.89664064405952 }, "009862": { "activation_energy_pred": 113.97405614168383, "activation_energy_ref": 95.52249981206842, "activation_energy_abs_error": 18.451556329615414, "enthalpy_of_reaction_pred": 59.835816472710576, "enthalpy_of_reaction_ref": 44.78204116912093, "enthalpy_of_reaction_abs_error": 15.053775303589646 }, "003564": { "activation_energy_pred": 102.48882226846763, "activation_energy_ref": 80.32903114304645, "activation_energy_abs_error": 22.15979112542118, "enthalpy_of_reaction_pred": 26.55115830685827, "enthalpy_of_reaction_ref": 27.63268703693757, "enthalpy_of_reaction_abs_error": 1.0815287300792988 }, "001233": { "activation_energy_pred": 94.13387762737693, "activation_energy_ref": 71.4345713701332, "activation_energy_abs_error": 22.699306257243734, "enthalpy_of_reaction_pred": 77.42398834519554, "enthalpy_of_reaction_ref": 49.69107483889093, "enthalpy_of_reaction_abs_error": 27.732913506304612 }, "005693": { "activation_energy_pred": 88.01967959490139, "activation_energy_ref": 79.67363209716859, "activation_energy_abs_error": 8.346047497732798, "enthalpy_of_reaction_pred": 14.345282308291644, "enthalpy_of_reaction_ref": 9.951019900559913, "enthalpy_of_reaction_abs_error": 4.3942624077317305 }, "004741": { "activation_energy_pred": 98.84057150877197, "activation_energy_ref": 96.24133341183187, "activation_energy_abs_error": 2.5992380969400983, "enthalpy_of_reaction_pred": 47.314659544295864, "enthalpy_of_reaction_ref": 48.27178356330842, "enthalpy_of_reaction_abs_error": 0.9571240190125536 }, "007759": { "activation_energy_pred": 99.92153469682671, "activation_energy_ref": 75.24739735916955, "activation_energy_abs_error": 24.674137337657157, "enthalpy_of_reaction_pred": 49.04870465848944, "enthalpy_of_reaction_ref": 42.628141898370814, "enthalpy_of_reaction_abs_error": 6.420562760118628 }, "008711": { "activation_energy_pred": 81.47760030045174, "activation_energy_ref": 56.54443185921991, "activation_energy_abs_error": 24.933168441231828, "enthalpy_of_reaction_pred": 9.39086769631831, "enthalpy_of_reaction_ref": 9.679182618070627, "enthalpy_of_reaction_abs_error": 0.2883149217523169 }, "005832": { "activation_energy_pred": 87.96337942886748, "activation_energy_ref": 101.49637027096469, "activation_energy_abs_error": 13.532990842097206, "enthalpy_of_reaction_pred": 31.235332121839747, "enthalpy_of_reaction_ref": 26.762411561299814, "enthalpy_of_reaction_abs_error": 4.472920560539933 }, "002825": { "activation_energy_pred": 79.03417309408542, "activation_energy_ref": 70.79974377836334, "activation_energy_abs_error": 8.234429315722082, "enthalpy_of_reaction_pred": -5.66379670414608, "enthalpy_of_reaction_ref": -5.505188983690459, "enthalpy_of_reaction_abs_error": 0.15860772045562044 }, "002019": { "activation_energy_pred": 119.44643228125642, "activation_energy_ref": 131.60931734155747, "activation_energy_abs_error": 12.16288506030105, "enthalpy_of_reaction_pred": 90.69956749863923, "enthalpy_of_reaction_ref": 92.59340931373299, "enthalpy_of_reaction_abs_error": 1.893841815093765 }, "008523": { "activation_energy_pred": 96.74620533187408, "activation_energy_ref": 74.77623772367951, "activation_energy_abs_error": 21.969967608194565, "enthalpy_of_reaction_pred": 33.08197756810114, "enthalpy_of_reaction_ref": 29.418530491064303, "enthalpy_of_reaction_abs_error": 3.6634470770368353 }, "005658": { "activation_energy_pred": 95.48508161248174, "activation_energy_ref": 73.91345414603711, "activation_energy_abs_error": 21.571627466444625, "enthalpy_of_reaction_pred": 6.3731787962897215, "enthalpy_of_reaction_ref": 7.642437479342334, "enthalpy_of_reaction_abs_error": 1.2692586830526125 }, "010984": { "activation_energy_pred": 83.99984773926553, "activation_energy_ref": 80.88815053534927, "activation_energy_abs_error": 3.1116972039162647, "enthalpy_of_reaction_pred": 61.11946025854559, "enthalpy_of_reaction_ref": 54.37260771825095, "enthalpy_of_reaction_abs_error": 6.74685254029464 }, "008147": { "activation_energy_pred": 66.06261483731214, "activation_energy_ref": 53.289906299934955, "activation_energy_abs_error": 12.772708537377184, "enthalpy_of_reaction_pred": 35.424064475577325, "enthalpy_of_reaction_ref": 2.9274874626717065, "enthalpy_of_reaction_abs_error": 32.49657701290562 }, "007933": { "activation_energy_pred": 107.80355794314528, "activation_energy_ref": 96.75596759244218, "activation_energy_abs_error": 11.047590350703103, "enthalpy_of_reaction_pred": 29.568847206886858, "enthalpy_of_reaction_ref": 33.21961282892153, "enthalpy_of_reaction_abs_error": 3.650765622034669 }, "009095": { "activation_energy_pred": 130.59386515818187, "activation_energy_ref": 124.64000617555575, "activation_energy_abs_error": 5.953858982626116, "enthalpy_of_reaction_pred": 100.2368156266748, "enthalpy_of_reaction_ref": 105.69158025088836, "enthalpy_of_reaction_abs_error": 5.454764624213567 }, "011856": { "activation_energy_pred": 82.4910032892949, "activation_energy_ref": 49.99972923041787, "activation_energy_abs_error": 32.491274058877025, "enthalpy_of_reaction_pred": 18.4889745292312, "enthalpy_of_reaction_ref": 17.545025572937448, "enthalpy_of_reaction_abs_error": 0.9439489562937524 }, "011258": { "activation_energy_pred": 173.08923048901488, "activation_energy_ref": 127.60306815308286, "activation_energy_abs_error": 45.48616233593202, "enthalpy_of_reaction_pred": 119.24375168350525, "enthalpy_of_reaction_ref": 88.13269857902196, "enthalpy_of_reaction_abs_error": 31.11105310448329 }, "008375": { "activation_energy_pred": 108.07379874016624, "activation_energy_ref": 88.79338853360969, "activation_energy_abs_error": 19.280410206556553, "enthalpy_of_reaction_pred": 20.763501237437595, "enthalpy_of_reaction_ref": 19.662697781808674, "enthalpy_of_reaction_abs_error": 1.1008034556289203 }, "000118": { "activation_energy_pred": 100.19177549384767, "activation_energy_ref": 85.0103381817753, "activation_energy_abs_error": 15.181437312072376, "enthalpy_of_reaction_pred": 28.17260308895493, "enthalpy_of_reaction_ref": 31.384299730038038, "enthalpy_of_reaction_abs_error": 3.2116966410831083 }, "000924": { "activation_energy_pred": 92.60251311096363, "activation_energy_ref": 129.34614006098127, "activation_energy_abs_error": 36.74362695001764, "enthalpy_of_reaction_pred": 104.58318844536552, "enthalpy_of_reaction_ref": 96.83595779092866, "enthalpy_of_reaction_abs_error": 7.747230654436862 }, "006029": { "activation_energy_pred": 93.84111676397151, "activation_energy_ref": 87.13467523129657, "activation_energy_abs_error": 6.706441532674944, "enthalpy_of_reaction_pred": 108.4678999024618, "enthalpy_of_reaction_ref": 76.57455663042492, "enthalpy_of_reaction_abs_error": 31.893343272036873 }, "010970": { "activation_energy_pred": 109.15476192822098, "activation_energy_ref": 98.55150098464219, "activation_energy_abs_error": 10.603260943578789, "enthalpy_of_reaction_pred": 103.7949861207162, "enthalpy_of_reaction_ref": 73.04060462658526, "enthalpy_of_reaction_abs_error": 30.75438149413094 }, "006815": { "activation_energy_pred": 96.84754563076422, "activation_energy_ref": 121.15959522340563, "activation_energy_abs_error": 24.312049592641415, "enthalpy_of_reaction_pred": 37.867491681914544, "enthalpy_of_reaction_ref": 39.69397968042176, "enthalpy_of_reaction_abs_error": 1.8264879985072184 }, "002489": { "activation_energy_pred": 52.78703568389756, "activation_energy_ref": 48.40857867835439, "activation_energy_abs_error": 4.378457005543169, "enthalpy_of_reaction_pred": 8.03966371124261, "enthalpy_of_reaction_ref": 7.692017565830611, "enthalpy_of_reaction_abs_error": 0.3476461454119999 }, "009061": { "activation_energy_pred": 95.30492108111503, "activation_energy_ref": 95.08262817424838, "activation_energy_abs_error": 0.22229290686664172, "enthalpy_of_reaction_pred": 23.51094934041612, "enthalpy_of_reaction_ref": 22.484430072654504, "enthalpy_of_reaction_abs_error": 1.0265192677616142 }, "003769": { "activation_energy_pred": 113.30971418233821, "activation_energy_ref": 104.03223052847898, "activation_energy_abs_error": 9.277483653859235, "enthalpy_of_reaction_pred": 75.49852266645757, "enthalpy_of_reaction_ref": 46.90488832289702, "enthalpy_of_reaction_abs_error": 28.593634343560552 }, "008381": { "activation_energy_pred": 82.40092302358244, "activation_energy_ref": 83.74422553999466, "activation_energy_abs_error": 1.3433025164122228, "enthalpy_of_reaction_pred": 2.938868667552015, "enthalpy_of_reaction_ref": -4.61588284058962, "enthalpy_of_reaction_abs_error": 7.554751508141635 }, "009253": { "activation_energy_pred": 105.48399110208265, "activation_energy_ref": 81.41291723656468, "activation_energy_abs_error": 24.071073865517974, "enthalpy_of_reaction_pred": 89.855065007956, "enthalpy_of_reaction_ref": 47.844511123083066, "enthalpy_of_reaction_abs_error": 42.010553884872934 }, "001802": { "activation_energy_pred": 95.64272207740578, "activation_energy_ref": 88.63841478349059, "activation_energy_abs_error": 7.00430729391519, "enthalpy_of_reaction_pred": 50.46746884283493, "enthalpy_of_reaction_ref": 55.7741837745416, "enthalpy_of_reaction_abs_error": 5.306714931706665 }, "009637": { "activation_energy_pred": 102.06094100655173, "activation_energy_ref": 91.94284604396671, "activation_energy_abs_error": 10.118094962585019, "enthalpy_of_reaction_pred": 95.19232074904721, "enthalpy_of_reaction_ref": 81.45676245138748, "enthalpy_of_reaction_abs_error": 13.735558297659736 }, "000588": { "activation_energy_pred": 97.1628265606414, "activation_energy_ref": 81.62224033317761, "activation_energy_abs_error": 15.540586227463791, "enthalpy_of_reaction_pred": 66.1526951029955, "enthalpy_of_reaction_ref": 70.34438890963793, "enthalpy_of_reaction_abs_error": 4.191693806642434 }, "004914": { "activation_energy_pred": 124.65982765704393, "activation_energy_ref": 99.2501425226219, "activation_energy_abs_error": 25.409685134422034, "enthalpy_of_reaction_pred": 74.29369911312824, "enthalpy_of_reaction_ref": 70.2764970305434, "enthalpy_of_reaction_abs_error": 4.017202082584845 }, "004128": { "activation_energy_pred": 101.00249788488145, "activation_energy_ref": 78.8810105395678, "activation_energy_abs_error": 22.121487345313653, "enthalpy_of_reaction_pred": 7.071300855255686, "enthalpy_of_reaction_ref": 9.272777753620176, "enthalpy_of_reaction_abs_error": 2.20147689836449 }, "001668": { "activation_energy_pred": 106.26093339349609, "activation_energy_ref": 89.30719396242057, "activation_energy_abs_error": 16.95373943107552, "enthalpy_of_reaction_pred": 45.72699486181955, "enthalpy_of_reaction_ref": 4.488857733929763, "enthalpy_of_reaction_abs_error": 41.238137127889786 }, "010528": { "activation_energy_pred": 96.49848460129579, "activation_energy_ref": 75.96542153455084, "activation_energy_abs_error": 20.533063066744944, "enthalpy_of_reaction_pred": 34.162940756155876, "enthalpy_of_reaction_ref": 33.249651643651305, "enthalpy_of_reaction_abs_error": 0.9132891125045717 }, "003903": { "activation_energy_pred": 103.63734565582126, "activation_energy_ref": 91.86282126966398, "activation_energy_abs_error": 11.774524386157282, "enthalpy_of_reaction_pred": 91.66793035462615, "enthalpy_of_reaction_ref": 73.51987739454489, "enthalpy_of_reaction_abs_error": 18.14805296008126 }, "009405": { "activation_energy_pred": 76.47814555565128, "activation_energy_ref": 76.79325340053765, "activation_energy_abs_error": 0.31510784488637, "enthalpy_of_reaction_pred": 48.41814279879327, "enthalpy_of_reaction_ref": 42.439095200854354, "enthalpy_of_reaction_abs_error": 5.979047597938916 }, "001695": { "activation_energy_pred": 85.27223149189376, "activation_energy_ref": 61.98020731614088, "activation_energy_abs_error": 23.292024175752886, "enthalpy_of_reaction_pred": 53.38381744394428, "enthalpy_of_reaction_ref": 45.0008564129821, "enthalpy_of_reaction_abs_error": 8.382961030962178 }, "000747": { "activation_energy_pred": 90.33924643593491, "activation_energy_ref": 76.36304164322792, "activation_energy_abs_error": 13.976204792706994, "enthalpy_of_reaction_pred": 3.5243903944210615, "enthalpy_of_reaction_ref": 1.5437384479155298, "enthalpy_of_reaction_abs_error": 1.9806519465055317 }, "005235": { "activation_energy_pred": 79.45079432282364, "activation_energy_ref": 101.41248135623755, "activation_energy_abs_error": 21.96168703341391, "enthalpy_of_reaction_pred": 7.082560888462467, "enthalpy_of_reaction_ref": 12.332610097102588, "enthalpy_of_reaction_abs_error": 5.250049208640121 }, "007562": { "activation_energy_pred": 147.94557633329532, "activation_energy_ref": 119.49875742508448, "activation_energy_abs_error": 28.446818908210844, "enthalpy_of_reaction_pred": 91.19500895985402, "enthalpy_of_reaction_ref": 73.65522660233546, "enthalpy_of_reaction_abs_error": 17.53978235751856 }, "011407": { "activation_energy_pred": 77.15374754820368, "activation_energy_ref": 86.16073877105373, "activation_energy_abs_error": 9.006991222850047, "enthalpy_of_reaction_pred": 66.79451699589845, "enthalpy_of_reaction_ref": 67.58366591137019, "enthalpy_of_reaction_abs_error": 0.7891489154717419 }, "002010": { "activation_energy_pred": 104.67326871101977, "activation_energy_ref": 57.354365084844176, "activation_energy_abs_error": 47.3189036261756, "enthalpy_of_reaction_pred": -4.999454744829563, "enthalpy_of_reaction_ref": -4.681316827860428, "enthalpy_of_reaction_abs_error": 0.3181379169691354 }, "007750": { "activation_energy_pred": 81.97304176166654, "activation_energy_ref": 73.8044210531225, "activation_energy_abs_error": 8.16862070854404, "enthalpy_of_reaction_pred": 9.300787430664059, "enthalpy_of_reaction_ref": 13.362236264074454, "enthalpy_of_reaction_abs_error": 4.061448833410395 }, "011635": { "activation_energy_pred": 119.35635201560217, "activation_energy_ref": 93.07254032729543, "activation_energy_abs_error": 26.28381168830674, "enthalpy_of_reaction_pred": 66.34411566753988, "enthalpy_of_reaction_ref": 40.71632347474224, "enthalpy_of_reaction_abs_error": 25.627792192797642 }, "006682": { "activation_energy_pred": 97.3542471251858, "activation_energy_ref": 78.7841511926672, "activation_energy_abs_error": 18.570095932518598, "enthalpy_of_reaction_pred": 6.710979792580474, "enthalpy_of_reaction_ref": 7.5262724277272355, "enthalpy_of_reaction_abs_error": 0.8152926351467613 }, "008718": { "activation_energy_pred": 76.11782449297607, "activation_energy_ref": 61.671770670451224, "activation_energy_abs_error": 14.446053822524846, "enthalpy_of_reaction_pred": 55.894804849580396, "enthalpy_of_reaction_ref": 44.846612456429284, "enthalpy_of_reaction_abs_error": 11.048192393151112 }, "002222": { "activation_energy_pred": 90.85720796356327, "activation_energy_ref": 86.37305314250989, "activation_energy_abs_error": 4.48415482105338, "enthalpy_of_reaction_pred": 61.096940192132024, "enthalpy_of_reaction_ref": 55.11286216892768, "enthalpy_of_reaction_abs_error": 5.984078023204347 }, "000575": { "activation_energy_pred": 77.48028851125855, "activation_energy_ref": 80.52500102689373, "activation_energy_abs_error": 3.044712515635183, "enthalpy_of_reaction_pred": 32.789216704666615, "enthalpy_of_reaction_ref": 35.936186709528556, "enthalpy_of_reaction_abs_error": 3.1469700048619416 }, "005007": { "activation_energy_pred": 95.40626138000516, "activation_energy_ref": 79.0228685263719, "activation_energy_abs_error": 16.383392853633268, "enthalpy_of_reaction_pred": -9.717408659373177, "enthalpy_of_reaction_ref": -12.193680822354509, "enthalpy_of_reaction_abs_error": 2.4762721629813313 }, "011251": { "activation_energy_pred": 103.59230552296503, "activation_energy_ref": 81.80444014962995, "activation_energy_abs_error": 21.78786537333508, "enthalpy_of_reaction_pred": 66.79451699589845, "enthalpy_of_reaction_ref": 61.836749243026134, "enthalpy_of_reaction_abs_error": 4.957767752872314 }, "007334": { "activation_energy_pred": 177.81844443682348, "activation_energy_ref": 122.21456762662274, "activation_energy_abs_error": 55.603876810200745, "enthalpy_of_reaction_pred": 69.63204536456033, "enthalpy_of_reaction_ref": 38.0050155906938, "enthalpy_of_reaction_abs_error": 31.627029773866525 }, "010383": { "activation_energy_pred": 124.5584873581538, "activation_energy_ref": 115.96101752322284, "activation_energy_abs_error": 8.597469834930962, "enthalpy_of_reaction_pred": -14.09756157771335, "enthalpy_of_reaction_ref": -12.435043861361919, "enthalpy_of_reaction_abs_error": 1.6625177163514309 }, "002646": { "activation_energy_pred": 131.3820674828312, "activation_energy_ref": 92.79755614770693, "activation_energy_abs_error": 38.58451133512426, "enthalpy_of_reaction_pred": 91.96069121806067, "enthalpy_of_reaction_ref": 77.95330069254851, "enthalpy_of_reaction_abs_error": 14.007390525512164 }, "003794": { "activation_energy_pred": 68.49478201047168, "activation_energy_ref": 80.06592465064023, "activation_energy_abs_error": 11.571142640168546, "enthalpy_of_reaction_pred": 30.368309564713854, "enthalpy_of_reaction_ref": 31.273575812927447, "enthalpy_of_reaction_abs_error": 0.9052662482135929 }, "000111": { "activation_energy_pred": 63.607927597739035, "activation_energy_ref": 56.06604827212868, "activation_energy_abs_error": 7.541879325610353, "enthalpy_of_reaction_pred": -53.82295873912517, "enthalpy_of_reaction_ref": -51.26951587724034, "enthalpy_of_reaction_abs_error": 2.5534428618848324 }, "005463": { "activation_energy_pred": 116.6314239790081, "activation_energy_ref": 130.5343780895928, "activation_energy_abs_error": 13.902954110584687, "enthalpy_of_reaction_pred": 80.73443810865865, "enthalpy_of_reaction_ref": 91.07711448968621, "enthalpy_of_reaction_abs_error": 10.342676381027559 }, "000323": { "activation_energy_pred": 76.60200592095498, "activation_energy_ref": 67.7867504345777, "activation_energy_abs_error": 8.815255486377282, "enthalpy_of_reaction_pred": -31.83211388188647, "enthalpy_of_reaction_ref": -30.417656184668886, "enthalpy_of_reaction_abs_error": 1.4144576972175855 }, "004783": { "activation_energy_pred": 97.18534662702587, "activation_energy_ref": 109.15508151761605, "activation_energy_abs_error": 11.969734890590189, "enthalpy_of_reaction_pred": 37.37205022072885, "enthalpy_of_reaction_ref": 39.64855947956676, "enthalpy_of_reaction_abs_error": 2.276509258837905 }, "005651": { "activation_energy_pred": 101.04753801773768, "activation_energy_ref": 93.09643808350665, "activation_energy_abs_error": 7.951099934231024, "enthalpy_of_reaction_pred": 103.99766671849648, "enthalpy_of_reaction_ref": 77.62888407945866, "enthalpy_of_reaction_abs_error": 26.368782639037818 }, "011063": { "activation_energy_pred": 76.70334621984512, "activation_energy_ref": 76.12812318906072, "activation_energy_abs_error": 0.5752230307844002, "enthalpy_of_reaction_pred": 13.714720448595472, "enthalpy_of_reaction_ref": 15.12772808058071, "enthalpy_of_reaction_abs_error": 1.4130076319852378 }, "008972": { "activation_energy_pred": 113.5686949461815, "activation_energy_ref": 119.1027882937633, "activation_energy_abs_error": 5.534093347581802, "enthalpy_of_reaction_pred": 109.98800438569742, "enthalpy_of_reaction_ref": 93.53441451719846, "enthalpy_of_reaction_abs_error": 16.453589868498966 }, "007106": { "activation_energy_pred": 92.51243284528027, "activation_energy_ref": 98.67197658692021, "activation_energy_abs_error": 6.159543741639936, "enthalpy_of_reaction_pred": 84.92317046242533, "enthalpy_of_reaction_ref": 72.6126718581072, "enthalpy_of_reaction_abs_error": 12.310498604318127 }, "002474": { "activation_energy_pred": 142.27051959594246, "activation_energy_ref": 135.12966061063344, "activation_energy_abs_error": 7.140858985309023, "enthalpy_of_reaction_pred": 82.1194221933547, "enthalpy_of_reaction_ref": 86.17206713635824, "enthalpy_of_reaction_abs_error": 4.052644943003543 }, "006212": { "activation_energy_pred": 77.64918900938937, "activation_energy_ref": 80.19918029860128, "activation_energy_abs_error": 2.5499912892119028, "enthalpy_of_reaction_pred": 32.56401604050188, "enthalpy_of_reaction_ref": 33.91744343639584, "enthalpy_of_reaction_abs_error": 1.3534273958939593 }, "010377": { "activation_energy_pred": 106.15959309463506, "activation_energy_ref": 95.64761904705665, "activation_energy_abs_error": 10.511974047578406, "enthalpy_of_reaction_pred": 56.41276637717965, "enthalpy_of_reaction_ref": 32.72709929783014, "enthalpy_of_reaction_abs_error": 23.685667079349514 }, "008388": { "activation_energy_pred": 99.44861330205458, "activation_energy_ref": 118.59708382372628, "activation_energy_abs_error": 19.148470521671697, "enthalpy_of_reaction_pred": 78.32479100191267, "enthalpy_of_reaction_ref": 75.20710711085121, "enthalpy_of_reaction_abs_error": 3.1176838910614606 }, "003760": { "activation_energy_pred": 98.70545111026149, "activation_energy_ref": 68.3027456831187, "activation_energy_abs_error": 30.40270542714279, "enthalpy_of_reaction_pred": 100.63091678899946, "enthalpy_of_reaction_ref": 65.81837401931989, "enthalpy_of_reaction_abs_error": 34.81254276967957 }, "001037": { "activation_energy_pred": 150.1638028754678, "activation_energy_ref": 128.82322250466677, "activation_energy_abs_error": 21.340580370801035, "enthalpy_of_reaction_pred": 62.7071249410219, "enthalpy_of_reaction_ref": 60.89478846814018, "enthalpy_of_reaction_abs_error": 1.812336472881725 }, "004545": { "activation_energy_pred": 90.75586766470224, "activation_energy_ref": 63.892835289792856, "activation_energy_abs_error": 26.86303237490938, "enthalpy_of_reaction_pred": 22.125965255720075, "enthalpy_of_reaction_ref": -12.568877320038155, "enthalpy_of_reaction_abs_error": 34.69484257575823 }, "005497": { "activation_energy_pred": 105.83305213155109, "activation_energy_ref": 70.40711920970352, "activation_energy_abs_error": 35.42593292184756, "enthalpy_of_reaction_pred": 14.626783138519386, "enthalpy_of_reaction_ref": 17.45800626455457, "enthalpy_of_reaction_abs_error": 2.8312231260351837 }, "001205": { "activation_energy_pred": 75.31836213511997, "activation_energy_ref": 63.84007642866345, "activation_energy_abs_error": 11.478285706456518, "enthalpy_of_reaction_pred": 36.53880776325241, "enthalpy_of_reaction_ref": 17.39362530093058, "enthalpy_of_reaction_abs_error": 19.145182462321827 }, "004777": { "activation_energy_pred": 65.29693257907638, "activation_energy_ref": 45.859152419521706, "activation_energy_abs_error": 19.437780159554677, "enthalpy_of_reaction_pred": 13.500779817608418, "enthalpy_of_reaction_ref": 15.182957822922617, "enthalpy_of_reaction_abs_error": 1.6821780053141993 }, "006020": { "activation_energy_pred": 86.43201491242507, "activation_energy_ref": 100.73055836433196, "activation_energy_abs_error": 14.29854345190688, "enthalpy_of_reaction_pred": 28.96080541360425, "enthalpy_of_reaction_ref": 27.034837447630707, "enthalpy_of_reaction_abs_error": 1.9259679659735411 }, "011097": { "activation_energy_pred": 75.55482283249148, "activation_energy_ref": 51.07159368603607, "activation_energy_abs_error": 24.483229146455415, "enthalpy_of_reaction_pred": 34.207980888983, "enthalpy_of_reaction_ref": 30.358202989940764, "enthalpy_of_reaction_abs_error": 3.8497778990422376 }, "009854": { "activation_energy_pred": 136.49412255972857, "activation_energy_ref": 112.03610510576982, "activation_energy_abs_error": 24.458017453958746, "enthalpy_of_reaction_pred": 93.93119702962576, "enthalpy_of_reaction_ref": 67.92859166688868, "enthalpy_of_reaction_abs_error": 26.002605362737086 }, "008986": { "activation_energy_pred": 138.0705272089981, "activation_energy_ref": 103.80073005546001, "activation_energy_abs_error": 34.26979715353809, "enthalpy_of_reaction_pred": 48.53074313089019, "enthalpy_of_reaction_ref": 50.87072188660386, "enthalpy_of_reaction_abs_error": 2.3399787557136733 }, "010145": { "activation_energy_pred": 76.72586628625868, "activation_energy_ref": 81.25679558335105, "activation_energy_abs_error": 4.530929297092371, "enthalpy_of_reaction_pred": 3.130289232125506, "enthalpy_of_reaction_ref": 7.462717141024768, "enthalpy_of_reaction_abs_error": 4.3324279088992625 }, "009068": { "activation_energy_pred": 80.59931771014817, "activation_energy_ref": 73.76550059518195, "activation_energy_abs_error": 6.833817114966223, "enthalpy_of_reaction_pred": 8.985506500786869, "enthalpy_of_reaction_ref": 10.871792065765476, "enthalpy_of_reaction_abs_error": 1.886285564978607 }, "002480": { "activation_energy_pred": 56.39024631076609, "activation_energy_ref": 59.26461498584831, "activation_energy_abs_error": 2.8743686750822235, "enthalpy_of_reaction_pred": 61.56986158690415, "enthalpy_of_reaction_ref": 26.514928987337044, "enthalpy_of_reaction_abs_error": 35.05493259956711 }, "003552": { "activation_energy_pred": 124.36706679360941, "activation_energy_ref": 131.46534213784616, "activation_energy_abs_error": 7.098275344236754, "enthalpy_of_reaction_pred": 100.7322570878896, "enthalpy_of_reaction_ref": 99.71903245648718, "enthalpy_of_reaction_abs_error": 1.0132246314024087 }, "010979": { "activation_energy_pred": 90.73334759828867, "activation_energy_ref": 76.54168894040049, "activation_energy_abs_error": 14.191658657888183, "enthalpy_of_reaction_pred": -19.18709658816806, "enthalpy_of_reaction_ref": -10.142446239391575, "enthalpy_of_reaction_abs_error": 9.044650348776486 }, "001661": { "activation_energy_pred": 75.89262382878223, "activation_energy_ref": 74.51418494505924, "activation_energy_abs_error": 1.3784388837229926, "enthalpy_of_reaction_pred": 18.4889745292312, "enthalpy_of_reaction_ref": 13.97295117774047, "enthalpy_of_reaction_abs_error": 4.51602335149073 }, "004313": { "activation_energy_pred": 127.71129665666376, "activation_energy_ref": 102.47685447853291, "activation_energy_abs_error": 25.23444217813085, "enthalpy_of_reaction_pred": 9.12062689929735, "enthalpy_of_reaction_ref": 8.497371917765122, "enthalpy_of_reaction_abs_error": 0.6232549815322272 }, "010521": { "activation_energy_pred": 101.92582060804125, "activation_energy_ref": 85.79211267377832, "activation_energy_abs_error": 16.13370793426293, "enthalpy_of_reaction_pred": -3.7383310254081152, "enthalpy_of_reaction_ref": -3.071574488596525, "enthalpy_of_reaction_abs_error": 0.6667565368115902 }, "007596": { "activation_energy_pred": 87.10761690497748, "activation_energy_ref": 90.83522283670027, "activation_energy_abs_error": 3.727605931722792, "enthalpy_of_reaction_pred": 2.544767505256459, "enthalpy_of_reaction_ref": 5.036385520623298, "enthalpy_of_reaction_abs_error": 2.4916180153668392 }, "006444": { "activation_energy_pred": 84.66418969861115, "activation_energy_ref": 63.421992483810754, "activation_energy_abs_error": 21.2421972148004, "enthalpy_of_reaction_pred": 73.22399595825118, "enthalpy_of_reaction_ref": 59.262877098459285, "enthalpy_of_reaction_abs_error": 13.961118859791895 }, "003136": { "activation_energy_pred": 136.93326385485125, "activation_energy_ref": 121.72271887902752, "activation_energy_abs_error": 15.210544975823723, "enthalpy_of_reaction_pred": 92.08455158333527, "enthalpy_of_reaction_ref": 81.77055338423816, "enthalpy_of_reaction_abs_error": 10.313998199097114 }, "010713": { "activation_energy_pred": 88.99930248406599, "activation_energy_ref": 75.69878630543826, "activation_energy_abs_error": 13.300516178627731, "enthalpy_of_reaction_pred": 80.01379598327912, "enthalpy_of_reaction_ref": 48.36351640892099, "enthalpy_of_reaction_abs_error": 31.650279574358137 }, "006676": { "activation_energy_pred": 136.58420282538282, "activation_energy_ref": 86.00025988047128, "activation_energy_abs_error": 50.58394294491154, "enthalpy_of_reaction_pred": 47.990261536848266, "enthalpy_of_reaction_ref": 9.884681232884759, "enthalpy_of_reaction_abs_error": 38.10558030396351 }, "003304": { "activation_energy_pred": 93.1767748046259, "activation_energy_ref": 75.41880326002138, "activation_energy_abs_error": 17.757971544604516, "enthalpy_of_reaction_pred": 79.92371571759577, "enthalpy_of_reaction_ref": 67.02705981989857, "enthalpy_of_reaction_abs_error": 12.896655897697201 }, "001453": { "activation_energy_pred": 125.12148901860928, "activation_energy_ref": 92.86804453530931, "activation_energy_abs_error": 32.25344448329997, "enthalpy_of_reaction_pred": 61.88514251675224, "enthalpy_of_reaction_ref": 25.4366108480026, "enthalpy_of_reaction_abs_error": 36.44853166874964 }, "000581": { "activation_energy_pred": 64.79023108468391, "activation_energy_ref": 62.810860276338644, "activation_energy_abs_error": 1.9793708083452657, "enthalpy_of_reaction_pred": 24.006390801630914, "enthalpy_of_reaction_ref": 23.76223603929975, "enthalpy_of_reaction_abs_error": 0.2441547623311635 }, "004121": { "activation_energy_pred": 98.02984911770909, "activation_energy_ref": 75.72254406427965, "activation_energy_abs_error": 22.307305053429445, "enthalpy_of_reaction_pred": 22.677706882968778, "enthalpy_of_reaction_ref": 21.229790813697036, "enthalpy_of_reaction_abs_error": 1.4479160692717414 }, "007139": { "activation_energy_pred": 151.71768745832378, "activation_energy_ref": 130.81485805968987, "activation_energy_abs_error": 20.902829398633912, "enthalpy_of_reaction_pred": 67.5601992541051, "enthalpy_of_reaction_ref": 71.19494766186108, "enthalpy_of_reaction_abs_error": 3.6347484077559784 }, "011860": { "activation_energy_pred": 97.3542471251858, "activation_energy_ref": 103.25479168750462, "activation_energy_abs_error": 5.900544562318828, "enthalpy_of_reaction_pred": -6.035377800028073, "enthalpy_of_reaction_ref": -3.987778071255889, "enthalpy_of_reaction_abs_error": 2.047599728772184 }, "008171": { "activation_energy_pred": 82.55856348850648, "activation_energy_ref": 89.15102279873099, "activation_energy_abs_error": 6.592459310224513, "enthalpy_of_reaction_pred": 4.301332685834495, "enthalpy_of_reaction_ref": 6.3289981374982744, "enthalpy_of_reaction_abs_error": 2.027665451663779 }, "003599": { "activation_energy_pred": 119.14241138464422, "activation_energy_ref": 134.14392923176638, "activation_energy_abs_error": 15.001517847122159, "enthalpy_of_reaction_pred": 93.2330749706889, "enthalpy_of_reaction_ref": 95.11226011184044, "enthalpy_of_reaction_abs_error": 1.8791851411515381 }, "007905": { "activation_energy_pred": 79.92371571762487, "activation_energy_ref": 64.40667278433102, "activation_energy_abs_error": 15.517042933293851, "enthalpy_of_reaction_pred": 23.24070854342426, "enthalpy_of_reaction_ref": 25.16297186043812, "enthalpy_of_reaction_abs_error": 1.9222633170138579 }, "000912": { "activation_energy_pred": 66.5805763649114, "activation_energy_ref": 51.81122608657461, "activation_energy_abs_error": 14.769350278336788, "enthalpy_of_reaction_pred": 26.708798771782313, "enthalpy_of_reaction_ref": 26.4158173208707, "enthalpy_of_reaction_abs_error": 0.2929814509116113 }, "009291": { "activation_energy_pred": 98.48025044606766, "activation_energy_ref": 71.93932277886779, "activation_energy_abs_error": 26.540927667199867, "enthalpy_of_reaction_pred": 90.9585482624534, "enthalpy_of_reaction_ref": 68.23304827115498, "enthalpy_of_reaction_abs_error": 22.72549999129842 }, "002679": { "activation_energy_pred": 106.68881465544109, "activation_energy_ref": 82.26207118338789, "activation_energy_abs_error": 24.426743472053204, "enthalpy_of_reaction_pred": 81.196099470224, "enthalpy_of_reaction_ref": 48.42271439556498, "enthalpy_of_reaction_abs_error": 32.77338507465902 }, "008343": { "activation_energy_pred": 110.6185662453936, "activation_energy_ref": 108.81571154255653, "activation_energy_abs_error": 1.8028547028370667, "enthalpy_of_reaction_pred": 12.543676994828274, "enthalpy_of_reaction_ref": 12.247385967784794, "enthalpy_of_reaction_abs_error": 0.2962910270434804 }, "005804": { "activation_energy_pred": 127.42979582646512, "activation_energy_ref": 140.63829863726278, "activation_energy_abs_error": 13.208502810797654, "enthalpy_of_reaction_pred": 57.60632989733131, "enthalpy_of_reaction_ref": 57.656772682472365, "enthalpy_of_reaction_abs_error": 0.050442785141058266 }, "001498": { "activation_energy_pred": 83.30172568032867, "activation_energy_ref": 75.21957220960758, "activation_energy_abs_error": 8.082153470721096, "enthalpy_of_reaction_pred": 10.53939108364284, "enthalpy_of_reaction_ref": 11.495517697621835, "enthalpy_of_reaction_abs_error": 0.956126613978995 }, "005038": { "activation_energy_pred": 129.20888107348583, "activation_energy_ref": 117.47121690871427, "activation_energy_abs_error": 11.737664164771559, "enthalpy_of_reaction_pred": 33.926480058784364, "enthalpy_of_reaction_ref": 34.32414072030224, "enthalpy_of_reaction_abs_error": 0.39766066151787527 }, "008727": { "activation_energy_pred": 85.8014530526998, "activation_energy_ref": 86.55413768638391, "activation_energy_abs_error": 0.7526846336841118, "enthalpy_of_reaction_pred": 32.36133544269251, "enthalpy_of_reaction_ref": 33.68978200352285, "enthalpy_of_reaction_abs_error": 1.3284465608303435 }, "002813": { "activation_energy_pred": 85.23845139227342, "activation_energy_ref": 59.016109446034534, "activation_energy_abs_error": 26.222341946238885, "enthalpy_of_reaction_pred": 58.214371690613916, "enthalpy_of_reaction_ref": 50.69726133160293, "enthalpy_of_reaction_abs_error": 7.517110359010985 }, "011438": { "activation_energy_pred": 72.7848546630994, "activation_energy_ref": 75.00921949549229, "activation_energy_abs_error": 2.2243648323928937, "enthalpy_of_reaction_pred": 29.45624687478994, "enthalpy_of_reaction_ref": 27.975757372623775, "enthalpy_of_reaction_abs_error": 1.480489502166165 }, "008515": { "activation_energy_pred": 98.3901701803843, "activation_energy_ref": 71.44043205742491, "activation_energy_abs_error": 26.94973812295939, "enthalpy_of_reaction_pred": 80.77947824148578, "enthalpy_of_reaction_ref": 65.07861768564908, "enthalpy_of_reaction_abs_error": 15.700860555836698 }, "000778": { "activation_energy_pred": 66.54679626532015, "activation_energy_ref": 49.157427122001536, "activation_energy_abs_error": 17.389369143318618, "enthalpy_of_reaction_pred": 13.30935925306403, "enthalpy_of_reaction_ref": 15.033516760915518, "enthalpy_of_reaction_abs_error": 1.724157507851487 }, "004922": { "activation_energy_pred": 131.26946715073427, "activation_energy_ref": 111.20278372438042, "activation_energy_abs_error": 20.066683426353848, "enthalpy_of_reaction_pred": 83.12156514896196, "enthalpy_of_reaction_ref": 68.39196265506325, "enthalpy_of_reaction_abs_error": 14.72960249389871 }, "006649": { "activation_energy_pred": 112.55529195733834, "activation_energy_ref": 109.21136434632353, "activation_energy_abs_error": 3.3439276110148057, "enthalpy_of_reaction_pred": 35.17634374496993, "enthalpy_of_reaction_ref": 42.05517688655527, "enthalpy_of_reaction_abs_error": 6.878833141585346 }, "009601": { "activation_energy_pred": 113.56869494615239, "activation_energy_ref": 69.89190326511743, "activation_energy_abs_error": 43.676791681034956, "enthalpy_of_reaction_pred": 77.13122748176102, "enthalpy_of_reaction_ref": 39.456688864011085, "enthalpy_of_reaction_abs_error": 37.67453861774993 }, "003935": { "activation_energy_pred": 190.38464149806532, "activation_energy_ref": 153.79159609143971, "activation_energy_abs_error": 36.593045406625606, "enthalpy_of_reaction_pred": 140.4576542492723, "enthalpy_of_reaction_ref": 110.64867160649737, "enthalpy_of_reaction_abs_error": 29.808982642774936 }, "003109": { "activation_energy_pred": 73.43793658920913, "activation_energy_ref": 53.068988962098956, "activation_energy_abs_error": 20.368947627110174, "enthalpy_of_reaction_pred": 51.233151101041585, "enthalpy_of_reaction_ref": 49.02858487344929, "enthalpy_of_reaction_abs_error": 2.204566227592295 }, "009433": { "activation_energy_pred": 111.2266080386762, "activation_energy_ref": 111.0490055680275, "activation_energy_abs_error": 0.17760247064870782, "enthalpy_of_reaction_pred": 96.40840433561243, "enthalpy_of_reaction_ref": 92.7590372330742, "enthalpy_of_reaction_abs_error": 3.6493671025382355 }, "006823": { "activation_energy_pred": 94.06631742813624, "activation_energy_ref": 96.65767306875205, "activation_energy_abs_error": 2.5913556406158023, "enthalpy_of_reaction_pred": 110.86628697600099, "enthalpy_of_reaction_ref": 90.1151575614058, "enthalpy_of_reaction_abs_error": 20.751129414595198 }, "009057": { "activation_energy_pred": 104.69578877743334, "activation_energy_ref": 70.27706982122618, "activation_energy_abs_error": 34.41871895620716, "enthalpy_of_reaction_pred": 84.6979697982315, "enthalpy_of_reaction_ref": 68.76223903943901, "enthalpy_of_reaction_abs_error": 15.935730758792488 }, "011894": { "activation_energy_pred": 53.71035840699915, "activation_energy_ref": 64.12462422883254, "activation_energy_abs_error": 10.414265821833396, "enthalpy_of_reaction_pred": -19.18709658816806, "enthalpy_of_reaction_ref": -16.03121863558772, "enthalpy_of_reaction_abs_error": 3.15587795258034 }, "010946": { "activation_energy_pred": 91.47650979008176, "activation_energy_ref": 67.51014520981698, "activation_energy_abs_error": 23.96636458026478, "enthalpy_of_reaction_pred": 89.83254494157154, "enthalpy_of_reaction_ref": 53.52796317989123, "enthalpy_of_reaction_abs_error": 36.30458176168031 }, "008185": { "activation_energy_pred": 80.86955850716913, "activation_energy_ref": 87.7006174082926, "activation_energy_abs_error": 6.83105890112347, "enthalpy_of_reaction_pred": 24.83963325910736, "enthalpy_of_reaction_ref": 25.52842740342021, "enthalpy_of_reaction_abs_error": 0.6887941443128511 }, "004748": { "activation_energy_pred": 196.75782029438415, "activation_energy_ref": 138.49949523585383, "activation_energy_abs_error": 58.25832505853032, "enthalpy_of_reaction_pred": 145.83995012321975, "enthalpy_of_reaction_ref": 94.3733782125637, "enthalpy_of_reaction_abs_error": 51.46657191065606 }, "001008": { "activation_energy_pred": 101.38533901399933, "activation_energy_ref": 84.33253704852541, "activation_energy_abs_error": 17.05280196547392, "enthalpy_of_reaction_pred": 75.4197024340101, "enthalpy_of_reaction_ref": 34.037285442405846, "enthalpy_of_reaction_abs_error": 41.38241699160426 }, "001834": { "activation_energy_pred": 91.76927065351629, "activation_energy_ref": 68.95638525529648, "activation_energy_abs_error": 22.812885398219805, "enthalpy_of_reaction_pred": 89.95640530684614, "enthalpy_of_reaction_ref": 54.55127942553372, "enthalpy_of_reaction_abs_error": 35.405125881312415 }, "010348": { "activation_energy_pred": 100.43949622442597, "activation_energy_ref": 83.56798172957497, "activation_energy_abs_error": 16.871514494851, "enthalpy_of_reaction_pred": 24.591912528470857, "enthalpy_of_reaction_ref": 27.139824798883637, "enthalpy_of_reaction_abs_error": 2.5479122704127803 }, "009265": { "activation_energy_pred": 104.23412741589709, "activation_energy_ref": 76.04454112643725, "activation_energy_abs_error": 28.18958628945984, "enthalpy_of_reaction_pred": 85.72263282028143, "enthalpy_of_reaction_ref": 64.58131876742118, "enthalpy_of_reaction_abs_error": 21.141314052860253 }, "010714": { "activation_energy_pred": 119.8292734103743, "activation_energy_ref": 86.40219474415062, "activation_energy_abs_error": 33.42707866622368, "enthalpy_of_reaction_pred": 100.86737748637097, "enthalpy_of_reaction_ref": 84.23416458806605, "enthalpy_of_reaction_abs_error": 16.63321289830492 }, "006671": { "activation_energy_pred": 79.540874588507, "activation_energy_ref": 53.81382222371758, "activation_energy_abs_error": 25.727052364789415, "enthalpy_of_reaction_pred": 19.772618315037107, "enthalpy_of_reaction_ref": 19.13001617838745, "enthalpy_of_reaction_abs_error": 0.642602136649657 }, "003303": { "activation_energy_pred": 119.50273244731943, "activation_energy_ref": 113.8558834552241, "activation_energy_abs_error": 5.646848992095329, "enthalpy_of_reaction_pred": 83.5269263444934, "enthalpy_of_reaction_ref": 63.96723996390938, "enthalpy_of_reaction_abs_error": 19.559686380584026 }, "009639": { "activation_energy_pred": 69.90228616161039, "activation_energy_ref": 69.48331912307185, "activation_energy_abs_error": 0.4189670385385398, "enthalpy_of_reaction_pred": 63.506587298878, "enthalpy_of_reaction_ref": 55.45594317218638, "enthalpy_of_reaction_abs_error": 8.050644126691623 }, "001454": { "activation_energy_pred": 87.5805382997205, "activation_energy_ref": 66.60905858079786, "activation_energy_abs_error": 20.971479718922637, "enthalpy_of_reaction_pred": 17.29541100905044, "enthalpy_of_reaction_ref": 18.78598650638014, "enthalpy_of_reaction_abs_error": 1.4905754973297007 }, "000586": { "activation_energy_pred": 105.47273106887587, "activation_energy_ref": 94.17832806936349, "activation_energy_abs_error": 11.294402999512386, "enthalpy_of_reaction_pred": 27.046599768073065, "enthalpy_of_reaction_ref": 27.21847149959649, "enthalpy_of_reaction_abs_error": 0.1718717315234244 }, "004126": { "activation_energy_pred": 120.30219480514643, "activation_energy_ref": 106.92980373711907, "activation_energy_abs_error": 13.372391068027355, "enthalpy_of_reaction_pred": 10.224110153794754, "enthalpy_of_reaction_ref": 12.611259371158667, "enthalpy_of_reaction_abs_error": 2.3871492173639126 }, "001666": { "activation_energy_pred": 96.6110849333927, "activation_energy_ref": 77.31873320339946, "activation_energy_abs_error": 19.292351729993243, "enthalpy_of_reaction_pred": 69.20416410264443, "enthalpy_of_reaction_ref": 42.7024819390499, "enthalpy_of_reaction_abs_error": 26.501682163594523 }, "004314": { "activation_energy_pred": 107.17299608342, "activation_energy_ref": 90.66905481999856, "activation_energy_abs_error": 16.50394126342144, "enthalpy_of_reaction_pred": 94.02127729528002, "enthalpy_of_reaction_ref": 70.88216181096504, "enthalpy_of_reaction_abs_error": 23.13911548431497 }, "007591": { "activation_energy_pred": 107.33063654837315, "activation_energy_ref": 110.31599521194585, "activation_energy_abs_error": 2.985358663572697, "enthalpy_of_reaction_pred": 11.485233873216202, "enthalpy_of_reaction_ref": 13.376596441317815, "enthalpy_of_reaction_abs_error": 1.8913625681016129 }, "010526": { "activation_energy_pred": 143.02494182094233, "activation_energy_ref": 102.021060353145, "activation_energy_abs_error": 41.00388146779733, "enthalpy_of_reaction_pred": 84.51780926689389, "enthalpy_of_reaction_ref": 44.19975990097737, "enthalpy_of_reaction_abs_error": 40.31804936591652 }, "006443": { "activation_energy_pred": 83.18912534823176, "activation_energy_ref": 60.63956776144914, "activation_energy_abs_error": 22.549557586782612, "enthalpy_of_reaction_pred": 27.22676029941067, "enthalpy_of_reaction_ref": 44.40200123973773, "enthalpy_of_reaction_abs_error": 17.175240940327058 }, "003131": { "activation_energy_pred": 107.90489824203542, "activation_energy_ref": 88.55272541861632, "activation_energy_abs_error": 19.352172823419096, "enthalpy_of_reaction_pred": 86.19555421505356, "enthalpy_of_reaction_ref": 60.23731726050028, "enthalpy_of_reaction_abs_error": 25.958236954553286 }, "001202": { "activation_energy_pred": 71.02828948249226, "activation_energy_ref": 63.55978791162488, "activation_energy_abs_error": 7.4685015708673745, "enthalpy_of_reaction_pred": -7.94958344558836, "enthalpy_of_reaction_ref": -4.293183469824726, "enthalpy_of_reaction_abs_error": 3.656399975763634 }, "004770": { "activation_energy_pred": 77.0186271496932, "activation_energy_ref": 63.395822390390094, "activation_energy_abs_error": 13.622804759303108, "enthalpy_of_reaction_pred": 21.14634236652637, "enthalpy_of_reaction_ref": 20.322988765867194, "enthalpy_of_reaction_abs_error": 0.8233536006591748 }, "009853": { "activation_energy_pred": 143.2951826179633, "activation_energy_ref": 117.05569859899697, "activation_energy_abs_error": 26.239484018966323, "enthalpy_of_reaction_pred": 20.831061436678283, "enthalpy_of_reaction_ref": 30.882615901267854, "enthalpy_of_reaction_abs_error": 10.051554464589572 }, "011090": { "activation_energy_pred": 125.4818100812845, "activation_energy_ref": 116.51076487355749, "activation_energy_abs_error": 8.971045207727002, "enthalpy_of_reaction_pred": 78.64007193176076, "enthalpy_of_reaction_ref": 59.60714993037982, "enthalpy_of_reaction_abs_error": 19.03292200138094 }, "006027": { "activation_energy_pred": 92.79393367550801, "activation_energy_ref": 71.30327210843097, "activation_energy_abs_error": 21.49066156707704, "enthalpy_of_reaction_pred": 86.65721557661891, "enthalpy_of_reaction_ref": 67.58627001286368, "enthalpy_of_reaction_abs_error": 19.07094556375523 }, "010142": { "activation_energy_pred": 115.30274006034597, "activation_energy_ref": 79.62892248801654, "activation_energy_abs_error": 35.673817572329426, "enthalpy_of_reaction_pred": 109.0196415297396, "enthalpy_of_reaction_ref": 63.424865410255734, "enthalpy_of_reaction_abs_error": 45.59477611948387 }, "008981": { "activation_energy_pred": 118.16278849545051, "activation_energy_ref": 81.00869008083828, "activation_energy_abs_error": 37.154098414612236, "enthalpy_of_reaction_pred": 86.56713531093556, "enthalpy_of_reaction_ref": 57.61798877056572, "enthalpy_of_reaction_abs_error": 28.94914654036984 }, "002487": { "activation_energy_pred": 98.36765011399984, "activation_energy_ref": 66.96178860857617, "activation_energy_abs_error": 31.405861505423672, "enthalpy_of_reaction_pred": 78.27975086911465, "enthalpy_of_reaction_ref": 59.447118454118026, "enthalpy_of_reaction_abs_error": 18.832632414996624 }, "003555": { "activation_energy_pred": 95.23736088187434, "activation_energy_ref": 64.5866768823762, "activation_energy_abs_error": 30.650683999498142, "enthalpy_of_reaction_pred": -10.235370187001536, "enthalpy_of_reaction_ref": -7.104025208711391, "enthalpy_of_reaction_abs_error": 3.1313449782901444 }, "006215": { "activation_energy_pred": 99.26845277071698, "activation_energy_ref": 99.15074377052952, "activation_energy_abs_error": 0.11770900018746033, "enthalpy_of_reaction_pred": 86.31941458035726, "enthalpy_of_reaction_ref": 69.0091678989993, "enthalpy_of_reaction_abs_error": 17.310246681357967 }, "010370": { "activation_energy_pred": 127.23837526192074, "activation_energy_ref": 103.51219826066517, "activation_energy_abs_error": 23.726177001255564, "enthalpy_of_reaction_pred": 20.718461104581365, "enthalpy_of_reaction_ref": 14.179834078386193, "enthalpy_of_reaction_abs_error": 6.538627026195172 }, "003767": { "activation_energy_pred": 88.65024145459756, "activation_energy_ref": 70.36494153845706, "activation_energy_abs_error": 18.285299916140502, "enthalpy_of_reaction_pred": 70.11622679253924, "enthalpy_of_reaction_ref": 52.73803050018614, "enthalpy_of_reaction_abs_error": 17.378196292353095 }, "001030": { "activation_energy_pred": 73.97841818325105, "activation_energy_ref": 60.99214323365595, "activation_energy_abs_error": 12.9862749495951, "enthalpy_of_reaction_pred": 1.5313645164424088, "enthalpy_of_reaction_ref": 1.4112397645658348, "enthalpy_of_reaction_abs_error": 0.12012475187657401 }, "004542": { "activation_energy_pred": 101.13761828342103, "activation_energy_ref": 78.60683214481105, "activation_energy_abs_error": 22.530786138609983, "enthalpy_of_reaction_pred": 1.0134029888140503, "enthalpy_of_reaction_ref": -0.42509297441574745, "enthalpy_of_reaction_abs_error": 1.4384959632297978 }, "005490": { "activation_energy_pred": 94.49419869008125, "activation_energy_ref": 91.78455797713832, "activation_energy_abs_error": 2.709640712942928, "enthalpy_of_reaction_pred": 117.91506776484312, "enthalpy_of_reaction_ref": 90.88626464369008, "enthalpy_of_reaction_abs_error": 27.028803121153032 }, "000324": { "activation_energy_pred": 69.4068447003956, "activation_energy_ref": 48.368511007662164, "activation_energy_abs_error": 21.03833369273343, "enthalpy_of_reaction_pred": -16.653589116118383, "enthalpy_of_reaction_ref": -14.02739885498886, "enthalpy_of_reaction_abs_error": 2.6261902611295227 }, "004784": { "activation_energy_pred": 117.02552514133276, "activation_energy_ref": 102.6862029893382, "activation_energy_abs_error": 14.339322151994566, "enthalpy_of_reaction_pred": 21.090042200492462, "enthalpy_of_reaction_ref": 22.30923250876367, "enthalpy_of_reaction_abs_error": 1.2191903082712088 }, "005656": { "activation_energy_pred": 104.51562824609573, "activation_energy_ref": 82.27850013383431, "activation_energy_abs_error": 22.237128112261416, "enthalpy_of_reaction_pred": 22.70022694938234, "enthalpy_of_reaction_ref": 19.523099958518287, "enthalpy_of_reaction_abs_error": 3.1771269908640534 }, "011064": { "activation_energy_pred": 78.95535286163795, "activation_energy_ref": 64.55657117525698, "activation_energy_abs_error": 14.398781686380971, "enthalpy_of_reaction_pred": 58.05673122568987, "enthalpy_of_reaction_ref": 55.998435760324355, "enthalpy_of_reaction_abs_error": 2.058295465365518 }, "007101": { "activation_energy_pred": 104.15530718342052, "activation_energy_ref": 90.21710494303261, "activation_energy_abs_error": 13.93820224038791, "enthalpy_of_reaction_pred": 82.96392468403792, "enthalpy_of_reaction_ref": 83.08481419866439, "enthalpy_of_reaction_abs_error": 0.12088951462646946 }, "008975": { "activation_energy_pred": 97.03896619533771, "activation_energy_ref": 86.04219614886097, "activation_energy_abs_error": 10.99677004647674, "enthalpy_of_reaction_pred": 60.19613753541489, "enthalpy_of_reaction_ref": 37.85508143171319, "enthalpy_of_reaction_abs_error": 22.341056103701703 }, "002473": { "activation_energy_pred": 61.00685992647777, "activation_energy_ref": 42.565788668754976, "activation_energy_abs_error": 18.441071257722797, "enthalpy_of_reaction_pred": -50.2422681786411, "enthalpy_of_reaction_ref": -54.35253557344549, "enthalpy_of_reaction_abs_error": 4.110267394804396 }, "011858": { "activation_energy_pred": 125.52685021414072, "activation_energy_ref": 129.77705475434777, "activation_energy_abs_error": 4.250204540207051, "enthalpy_of_reaction_pred": 93.81859669752885, "enthalpy_of_reaction_ref": 93.29142754653003, "enthalpy_of_reaction_abs_error": 0.5271691509988159 }, "008149": { "activation_energy_pred": 55.883544816373615, "activation_energy_ref": 54.44994625009713, "activation_energy_abs_error": 1.433598566276487, "enthalpy_of_reaction_pred": -28.296463454258628, "enthalpy_of_reaction_ref": -35.932591268618125, "enthalpy_of_reaction_abs_error": 7.636127814359497 }, "011256": { "activation_energy_pred": 101.52045941250981, "activation_energy_ref": 98.58063511899672, "activation_energy_abs_error": 2.939824293513084, "enthalpy_of_reaction_pred": 19.18709658816806, "enthalpy_of_reaction_ref": 19.023652887233766, "enthalpy_of_reaction_abs_error": 0.1634437009342946 }, "010384": { "activation_energy_pred": 90.44058673482505, "activation_energy_ref": 80.99863110433216, "activation_energy_abs_error": 9.441955630492885, "enthalpy_of_reaction_pred": 84.90065039598267, "enthalpy_of_reaction_ref": 70.61143998926855, "enthalpy_of_reaction_abs_error": 14.289210406714119 }, "007333": { "activation_energy_pred": 83.14408521540463, "activation_energy_ref": 79.11200925591402, "activation_energy_abs_error": 4.032075959490612, "enthalpy_of_reaction_pred": 20.33561997549259, "enthalpy_of_reaction_ref": 20.00515328356414, "enthalpy_of_reaction_abs_error": 0.33046669192845 }, "002641": { "activation_energy_pred": 120.83141636598157, "activation_energy_ref": 110.3705235242378, "activation_energy_abs_error": 10.460892841743771, "enthalpy_of_reaction_pred": 72.22185300264391, "enthalpy_of_reaction_ref": 55.26812400860945, "enthalpy_of_reaction_abs_error": 16.953728994034464 }, "003793": { "activation_energy_pred": 99.3134929035441, "activation_energy_ref": 81.2595864944451, "activation_energy_abs_error": 18.053906409099, "enthalpy_of_reaction_pred": -8.9066862683394, "enthalpy_of_reaction_ref": -10.2776469157252, "enthalpy_of_reaction_abs_error": 1.3709606473858003 }, "000116": { "activation_energy_pred": 90.68830746543244, "activation_energy_ref": 63.15483642180334, "activation_energy_abs_error": 27.533471043629106, "enthalpy_of_reaction_pred": 85.98161358406651, "enthalpy_of_reaction_ref": 43.562494999641785, "enthalpy_of_reaction_abs_error": 42.41911858442472 }, "005464": { "activation_energy_pred": 108.11883887299336, "activation_energy_ref": 79.67617357321433, "activation_energy_abs_error": 28.442665299779037, "enthalpy_of_reaction_pred": 14.322762241878081, "enthalpy_of_reaction_ref": 14.688655011355877, "enthalpy_of_reaction_abs_error": 0.3658927694777958 }, "007757": { "activation_energy_pred": 89.53978407810791, "activation_energy_ref": 78.3703299195331, "activation_energy_abs_error": 11.169454158574808, "enthalpy_of_reaction_pred": 44.8374522383092, "enthalpy_of_reaction_ref": 44.72183678284637, "enthalpy_of_reaction_abs_error": 0.11561545546283014 }, "006685": { "activation_energy_pred": 132.5981510693964, "activation_energy_ref": 118.48371344819316, "activation_energy_abs_error": 14.114437621203251, "enthalpy_of_reaction_pred": 20.245539709809236, "enthalpy_of_reaction_ref": 19.155820308282273, "enthalpy_of_reaction_abs_error": 1.0897194015269633 }, "011632": { "activation_energy_pred": 87.91833929604036, "activation_energy_ref": 67.1275051322591, "activation_energy_abs_error": 20.790834163781255, "enthalpy_of_reaction_pred": 55.46692358763539, "enthalpy_of_reaction_ref": 53.212424131139414, "enthalpy_of_reaction_abs_error": 2.254499456495978 }, "002225": { "activation_energy_pred": 120.58369563540327, "activation_energy_ref": 101.78970144636696, "activation_energy_abs_error": 18.79399418903631, "enthalpy_of_reaction_pred": 19.063236222893465, "enthalpy_of_reaction_ref": 19.96331465570256, "enthalpy_of_reaction_abs_error": 0.9000784328090958 }, "000572": { "activation_energy_pred": 98.06362921732944, "activation_energy_ref": 72.52395978022832, "activation_energy_abs_error": 25.53966943710111, "enthalpy_of_reaction_pred": -11.631614304933464, "enthalpy_of_reaction_ref": -9.107173428637907, "enthalpy_of_reaction_abs_error": 2.5244408762955572 }, "005000": { "activation_energy_pred": 83.85346730754827, "activation_energy_ref": 80.05862502142554, "activation_energy_abs_error": 3.79484228612273, "enthalpy_of_reaction_pred": 57.7977504619048, "enthalpy_of_reaction_ref": 56.63282942934893, "enthalpy_of_reaction_abs_error": 1.164921032555867 }, "001692": { "activation_energy_pred": 161.62651668224134, "activation_energy_ref": 138.66032427668688, "activation_energy_abs_error": 22.966192405554466, "enthalpy_of_reaction_pred": 73.57305698771961, "enthalpy_of_reaction_ref": 36.1714984238497, "enthalpy_of_reaction_abs_error": 37.40155856386991 }, "000740": { "activation_energy_pred": 65.80363407349796, "activation_energy_ref": 56.19946104846895, "activation_energy_abs_error": 9.604173025029013, "enthalpy_of_reaction_pred": -32.82299680428696, "enthalpy_of_reaction_ref": -35.023953881143825, "enthalpy_of_reaction_abs_error": 2.2009570768568665 }, "005232": { "activation_energy_pred": 65.61221350892447, "activation_energy_ref": 48.647963054594584, "activation_energy_abs_error": 16.964250454329886, "enthalpy_of_reaction_pred": 27.418180863955058, "enthalpy_of_reaction_ref": 24.37999317777576, "enthalpy_of_reaction_abs_error": 3.038187686179299 }, "007565": { "activation_energy_pred": 101.7681801430881, "activation_energy_ref": 99.69600555789657, "activation_energy_abs_error": 2.072174585191533, "enthalpy_of_reaction_pred": -9.7061486261955, "enthalpy_of_reaction_ref": -8.346682739414973, "enthalpy_of_reaction_abs_error": 1.3594658867805265 }, "011400": { "activation_energy_pred": 82.49100328926579, "activation_energy_ref": 75.1380117314693, "activation_energy_abs_error": 7.352991557796486, "enthalpy_of_reaction_pred": -4.233772486593807, "enthalpy_of_reaction_ref": -3.390387818799354, "enthalpy_of_reaction_abs_error": 0.843384667794453 }, "002017": { "activation_energy_pred": 87.91833929601125, "activation_energy_ref": 112.70580377429724, "activation_energy_abs_error": 24.787464478285983, "enthalpy_of_reaction_pred": 34.365621353907045, "enthalpy_of_reaction_ref": 35.50143943942385, "enthalpy_of_reaction_abs_error": 1.135818085516803 }, "001833": { "activation_energy_pred": 122.25018055032706, "activation_energy_ref": 106.11558430816513, "activation_energy_abs_error": 16.134596242161933, "enthalpy_of_reaction_pred": 55.98488511526375, "enthalpy_of_reaction_ref": 52.05608987528831, "enthalpy_of_reaction_abs_error": 3.928795239975443 }, "009262": { "activation_energy_pred": 90.7783877311158, "activation_energy_ref": 81.18421664802008, "activation_energy_abs_error": 9.594171083095716, "enthalpy_of_reaction_pred": -6.778539991821162, "enthalpy_of_reaction_ref": -7.138222716719611, "enthalpy_of_reaction_abs_error": 0.3596827248984482 }, "003758": { "activation_energy_pred": 76.20790475863032, "activation_energy_ref": 65.20251823452418, "activation_energy_abs_error": 11.005386524106143, "enthalpy_of_reaction_pred": -30.59351022890769, "enthalpy_of_reaction_ref": -30.8776960389514, "enthalpy_of_reaction_abs_error": 0.28418581004370935 }, "006018": { "activation_energy_pred": 99.52743353450205, "activation_energy_ref": 66.46222783261328, "activation_energy_abs_error": 33.06520570188877, "enthalpy_of_reaction_pred": 24.704512860567775, "enthalpy_of_reaction_ref": 26.52504312194651, "enthalpy_of_reaction_abs_error": 1.8205302613787353 }, "011893": { "activation_energy_pred": 106.36227369238622, "activation_energy_ref": 104.8713362919807, "activation_energy_abs_error": 1.490937400405528, "enthalpy_of_reaction_pred": 32.99189730241778, "enthalpy_of_reaction_ref": 29.823997228901135, "enthalpy_of_reaction_abs_error": 3.1679000735166483 }, "009050": { "activation_energy_pred": 106.04699276253814, "activation_energy_ref": 106.46435713590472, "activation_energy_abs_error": 0.4173643733665813, "enthalpy_of_reaction_pred": 43.936649581592064, "enthalpy_of_reaction_ref": 42.502822927199304, "enthalpy_of_reaction_abs_error": 1.4338266543927602 }, "006824": { "activation_energy_pred": 85.32853165795677, "activation_energy_ref": 79.13835775028565, "activation_energy_abs_error": 6.190173907671124, "enthalpy_of_reaction_pred": 16.259487953822827, "enthalpy_of_reaction_ref": 14.859839840675704, "enthalpy_of_reaction_abs_error": 1.3996481131471228 }, "008182": { "activation_energy_pred": 79.0454331273213, "activation_energy_ref": 78.04820039012702, "activation_energy_abs_error": 0.9972327371942811, "enthalpy_of_reaction_pred": 50.557549108489184, "enthalpy_of_reaction_ref": 56.4982451555843, "enthalpy_of_reaction_abs_error": 5.940696047095116 }, "010941": { "activation_energy_pred": 91.94943118485389, "activation_energy_ref": 93.3245720937557, "activation_energy_abs_error": 1.3751409089018125, "enthalpy_of_reaction_pred": 39.92807775916299, "enthalpy_of_reaction_ref": 37.76088761954452, "enthalpy_of_reaction_abs_error": 2.1671901396184694 }, "003932": { "activation_energy_pred": 63.461547166021774, "activation_energy_ref": 46.920812630211, "activation_energy_abs_error": 16.54073453581077, "enthalpy_of_reaction_pred": 12.363516463490669, "enthalpy_of_reaction_ref": 11.539661607006565, "enthalpy_of_reaction_abs_error": 0.823854856484104 }, "010519": { "activation_energy_pred": 149.21796008589445, "activation_energy_ref": 115.79826184012927, "activation_energy_abs_error": 33.419698245765176, "enthalpy_of_reaction_pred": 67.44759892200818, "enthalpy_of_reaction_ref": 59.24338226232794, "enthalpy_of_reaction_abs_error": 8.204216659680242 }, "009434": { "activation_energy_pred": 108.74940073271864, "activation_energy_ref": 81.75078526776633, "activation_energy_abs_error": 26.99861546495231, "enthalpy_of_reaction_pred": -4.233772486593807, "enthalpy_of_reaction_ref": -1.3684926285059191, "enthalpy_of_reaction_abs_error": 2.865279858087888 }, "001659": { "activation_energy_pred": 74.04597838252084, "activation_energy_ref": 70.84416259964928, "activation_energy_abs_error": 3.201815782871563, "enthalpy_of_reaction_pred": 51.03047050326131, "enthalpy_of_reaction_ref": 41.97229832486482, "enthalpy_of_reaction_abs_error": 9.05817217839649 }, "004925": { "activation_energy_pred": 68.9114032391808, "activation_energy_ref": 66.10351261959295, "activation_energy_abs_error": 2.8078906195878517, "enthalpy_of_reaction_pred": 19.907738713547587, "enthalpy_of_reaction_ref": 18.544303814065643, "enthalpy_of_reaction_abs_error": 1.3634348994819447 }, "004119": { "activation_energy_pred": 124.76116795593407, "activation_energy_ref": 99.27017588735907, "activation_energy_abs_error": 25.490992068574997, "enthalpy_of_reaction_pred": 89.87758507439867, "enthalpy_of_reaction_ref": 76.78719297703356, "enthalpy_of_reaction_abs_error": 13.090392097365111 }, "009606": { "activation_energy_pred": 99.33601296995766, "activation_energy_ref": 74.82873598014703, "activation_energy_abs_error": 24.507276989810634, "enthalpy_of_reaction_pred": 76.11782449297607, "enthalpy_of_reaction_ref": 36.71796866890509, "enthalpy_of_reaction_abs_error": 39.39985582407098 }, "002814": { "activation_energy_pred": 88.42504079040373, "activation_energy_ref": 82.73516386171104, "activation_energy_abs_error": 5.689876928692684, "enthalpy_of_reaction_pred": 60.961819793621544, "enthalpy_of_reaction_ref": 54.41542507262784, "enthalpy_of_reaction_abs_error": 6.546394720993703 }, "006488": { "activation_energy_pred": 79.63095485419035, "activation_energy_ref": 74.07932641758816, "activation_energy_abs_error": 5.551628436602186, "enthalpy_of_reaction_pred": 38.64443397335708, "enthalpy_of_reaction_ref": 38.97414928188664, "enthalpy_of_reaction_abs_error": 0.32971530852955766 }, "008512": { "activation_energy_pred": 113.81641567675979, "activation_energy_ref": 89.35298238581163, "activation_energy_abs_error": 24.46343329094816, "enthalpy_of_reaction_pred": 85.01325072807958, "enthalpy_of_reaction_ref": 73.0725417828653, "enthalpy_of_reaction_abs_error": 11.940708945214283 }, "002028": { "activation_energy_pred": 137.95792687687208, "activation_energy_ref": 101.47900821393705, "activation_energy_abs_error": 36.47891866293503, "enthalpy_of_reaction_pred": 102.36496190316393, "enthalpy_of_reaction_ref": 68.27743333240505, "enthalpy_of_reaction_abs_error": 34.08752857075888 }, "005803": { "activation_energy_pred": 75.19450176981627, "activation_energy_ref": 57.794942796230316, "activation_energy_abs_error": 17.399558973585954, "enthalpy_of_reaction_pred": 29.478766941203503, "enthalpy_of_reaction_ref": 30.370023134513758, "enthalpy_of_reaction_abs_error": 0.8912561933102552 }, "007768": { "activation_energy_pred": 87.69313863181742, "activation_energy_ref": 49.40389965669601, "activation_energy_abs_error": 38.28923897512141, "enthalpy_of_reaction_pred": 46.32377662189538, "enthalpy_of_reaction_ref": 5.367442313261563, "enthalpy_of_reaction_abs_error": 40.956334308633814 }, "008720": { "activation_energy_pred": 80.03631604969269, "activation_energy_ref": 78.33600113654393, "activation_energy_abs_error": 1.700314913148759, "enthalpy_of_reaction_pred": 52.35915442195255, "enthalpy_of_reaction_ref": 42.44058503379347, "enthalpy_of_reaction_abs_error": 9.918569388159085 }, "000129": { "activation_energy_pred": 100.43949622442597, "activation_energy_ref": 47.24097334878752, "activation_energy_abs_error": 53.198522875638446, "enthalpy_of_reaction_pred": 79.40575418999651, "enthalpy_of_reaction_ref": 37.39457132192911, "enthalpy_of_reaction_abs_error": 42.01118286806741 }, "004589": { "activation_energy_pred": 133.45391359328642, "activation_energy_ref": 118.1698024100333, "activation_energy_abs_error": 15.284111183253117, "enthalpy_of_reaction_pred": 21.123822300112806, "enthalpy_of_reaction_ref": 21.995302457013167, "enthalpy_of_reaction_abs_error": 0.8714801569003612 }, "000915": { "activation_energy_pred": 61.55860155369737, "activation_energy_ref": 49.94136307033477, "activation_energy_abs_error": 11.617238483362598, "enthalpy_of_reaction_pred": 2.5222474388137925, "enthalpy_of_reaction_ref": 2.5833370578475296, "enthalpy_of_reaction_abs_error": 0.06108961903373711 }, "011269": { "activation_energy_pred": 110.39336558119976, "activation_energy_ref": 98.08261362361372, "activation_energy_abs_error": 12.310751957586035, "enthalpy_of_reaction_pred": 71.88405200635316, "enthalpy_of_reaction_ref": 78.57183920580428, "enthalpy_of_reaction_abs_error": 6.687787199451122 }, "009296": { "activation_energy_pred": 104.42554798044148, "activation_energy_ref": 81.44959089686745, "activation_energy_abs_error": 22.97595708357403, "enthalpy_of_reaction_pred": 1.689004981337348, "enthalpy_of_reaction_ref": -0.5525880229542963, "enthalpy_of_reaction_abs_error": 2.2415930042916443 }, "008344": { "activation_energy_pred": 87.85077909674146, "activation_energy_ref": 94.85277579218382, "activation_energy_abs_error": 7.001996695442358, "enthalpy_of_reaction_pred": 15.583885961270425, "enthalpy_of_reaction_ref": 11.379979026009096, "enthalpy_of_reaction_abs_error": 4.20390693526133 }, "009898": { "activation_energy_pred": 84.31512866914272, "activation_energy_ref": 61.607047714147484, "activation_energy_abs_error": 22.70808095499524, "enthalpy_of_reaction_pred": 18.534014662058325, "enthalpy_of_reaction_ref": 21.472016803716542, "enthalpy_of_reaction_abs_error": 2.9380021416582167 }, "010189": { "activation_energy_pred": 147.30375444039237, "activation_energy_ref": 133.45950461074244, "activation_energy_abs_error": 13.844249829649925, "enthalpy_of_reaction_pred": -2.2069665089657065, "enthalpy_of_reaction_ref": -1.8224169011809863, "enthalpy_of_reaction_abs_error": 0.38454960778472014 }, "011867": { "activation_energy_pred": 98.27756984831649, "activation_energy_ref": 97.37526225458714, "activation_energy_abs_error": 0.902307593729347, "enthalpy_of_reaction_pred": 93.14299470500555, "enthalpy_of_reaction_ref": 87.8732797713601, "enthalpy_of_reaction_abs_error": 5.269714933645446 }, "007902": { "activation_energy_pred": 104.69578877743334, "activation_energy_ref": 108.75315261533251, "activation_energy_abs_error": 4.0573638378991745, "enthalpy_of_reaction_pred": -3.2428895641933195, "enthalpy_of_reaction_ref": 0.314794634206919, "enthalpy_of_reaction_abs_error": 3.5576841984002385 }, "008176": { "activation_energy_pred": 76.90602681759628, "activation_energy_ref": 66.99529397374135, "activation_energy_abs_error": 9.91073284385493, "enthalpy_of_reaction_pred": 59.970936871221056, "enthalpy_of_reaction_ref": 54.993161101592705, "enthalpy_of_reaction_abs_error": 4.9777757696283516 }, "005669": { "activation_energy_pred": 100.58587665614323, "activation_energy_ref": 61.53140477562556, "activation_energy_abs_error": 39.05447188051767, "enthalpy_of_reaction_pred": 84.59662949934136, "enthalpy_of_reaction_ref": 55.38499086679076, "enthalpy_of_reaction_abs_error": 29.211638632550603 }, "001269": { "activation_energy_pred": 124.23194639509893, "activation_energy_ref": 118.34503906787722, "activation_energy_abs_error": 5.8869073272217065, "enthalpy_of_reaction_pred": 59.76825627346989, "enthalpy_of_reaction_ref": 52.80468900941196, "enthalpy_of_reaction_abs_error": 6.963567264057929 }, "006870": { "activation_energy_pred": 92.57999304455006, "activation_energy_ref": 92.8091943145264, "activation_energy_abs_error": 0.22920126997632906, "enthalpy_of_reaction_pred": -8.985506500786869, "enthalpy_of_reaction_ref": -6.301865256304154, "enthalpy_of_reaction_abs_error": 2.6836412444827147 }, "009004": { "activation_energy_pred": 103.7949861207453, "activation_energy_ref": 98.45186321425717, "activation_energy_abs_error": 5.343122906488134, "enthalpy_of_reaction_pred": 86.67973564303247, "enthalpy_of_reaction_ref": 77.12705046418705, "enthalpy_of_reaction_abs_error": 9.552685178845422 }, "010915": { "activation_energy_pred": 161.37879595163395, "activation_energy_ref": 137.05521032161778, "activation_energy_abs_error": 24.32358563001617, "enthalpy_of_reaction_pred": 27.632121494913008, "enthalpy_of_reaction_ref": 28.43194306382793, "enthalpy_of_reaction_abs_error": 0.799821568914922 }, "009838": { "activation_energy_pred": 80.6443578430044, "activation_energy_ref": 51.173343025759095, "activation_energy_abs_error": 29.471014817245305, "enthalpy_of_reaction_pred": 51.706072495813714, "enthalpy_of_reaction_ref": 22.538824035145808, "enthalpy_of_reaction_abs_error": 29.167248460667906 }, "010129": { "activation_energy_pred": 115.2802199939324, "activation_energy_ref": 114.31594370352104, "activation_energy_abs_error": 0.9642762904113624, "enthalpy_of_reaction_pred": 68.19076111380127, "enthalpy_of_reaction_ref": 32.55720362396096, "enthalpy_of_reaction_abs_error": 35.633557489840314 }, "009236": { "activation_energy_pred": 120.63999580140808, "activation_energy_ref": 90.24038165310048, "activation_energy_abs_error": 30.39961414830759, "enthalpy_of_reaction_pred": 71.6138112093322, "enthalpy_of_reaction_ref": 56.021331634838134, "enthalpy_of_reaction_abs_error": 15.592479574494064 }, "004529": { "activation_energy_pred": 117.50970656931167, "activation_energy_ref": 115.48645992405363, "activation_energy_abs_error": 2.023246645258041, "enthalpy_of_reaction_pred": 15.640186127304332, "enthalpy_of_reaction_ref": 16.371253268735018, "enthalpy_of_reaction_abs_error": 0.7310671414306853 }, "001867": { "activation_energy_pred": 112.09363059577299, "activation_energy_ref": 106.86836121196393, "activation_energy_abs_error": 5.225269383809064, "enthalpy_of_reaction_pred": 85.1258510601765, "enthalpy_of_reaction_ref": 69.23792634392157, "enthalpy_of_reaction_abs_error": 15.887924716254929 }, "000189": { "activation_energy_pred": 91.29634925871505, "activation_energy_ref": 66.04013742812094, "activation_energy_abs_error": 25.25621183059411, "enthalpy_of_reaction_pred": 88.61646135497722, "enthalpy_of_reaction_ref": 53.715429243806284, "enthalpy_of_reaction_abs_error": 34.901032111170935 }, "008780": { "activation_energy_pred": 120.45983527009957, "activation_energy_ref": 112.93638343986822, "activation_energy_abs_error": 7.523451830231352, "enthalpy_of_reaction_pred": 21.889504558348563, "enthalpy_of_reaction_ref": 21.821921156457392, "enthalpy_of_reaction_abs_error": 0.06758340189117007 }, "003368": { "activation_energy_pred": 130.25606416194933, "activation_energy_ref": 74.88923272301327, "activation_energy_abs_error": 55.36683143893606, "enthalpy_of_reaction_pred": 49.116264857759234, "enthalpy_of_reaction_ref": 40.336588326696074, "enthalpy_of_reaction_abs_error": 8.77967653106316 }, "009652": { "activation_energy_pred": 89.31458341394318, "activation_energy_ref": 78.1068027447036, "activation_energy_abs_error": 11.207780669239582, "enthalpy_of_reaction_pred": 53.01223634806229, "enthalpy_of_reaction_ref": 25.594814263749868, "enthalpy_of_reaction_abs_error": 27.41742208431242 }, "004971": { "activation_energy_pred": 115.43786045885645, "activation_energy_ref": 116.67402676850907, "activation_energy_abs_error": 1.2361663096526172, "enthalpy_of_reaction_pred": 93.21055490427534, "enthalpy_of_reaction_ref": 82.06121777000953, "enthalpy_of_reaction_abs_error": 11.149337134265807 }, "009460": { "activation_energy_pred": 57.718930229428224, "activation_energy_ref": 46.83689334403607, "activation_energy_abs_error": 10.882036885392154, "enthalpy_of_reaction_pred": -4.0536119552270975, "enthalpy_of_reaction_ref": -5.581171216559596, "enthalpy_of_reaction_abs_error": 1.5275592613324989 }, "002088": { "activation_energy_pred": 59.49801547644893, "activation_energy_ref": 49.03379426867468, "activation_energy_abs_error": 10.464221207774244, "enthalpy_of_reaction_pred": 17.520611673244275, "enthalpy_of_reaction_ref": 17.913525415293407, "enthalpy_of_reaction_abs_error": 0.39291374204913154 }, "003966": { "activation_energy_pred": 115.55046079095337, "activation_energy_ref": 101.26379343104782, "activation_energy_abs_error": 14.28666735990555, "enthalpy_of_reaction_pred": 83.26794558070833, "enthalpy_of_reaction_ref": 72.4313602813927, "enthalpy_of_reaction_abs_error": 10.83658529931563 }, "006428": { "activation_energy_pred": 119.06359115216765, "activation_energy_ref": 98.18779148676549, "activation_energy_abs_error": 20.875799665402155, "enthalpy_of_reaction_pred": 58.777373351098504, "enthalpy_of_reaction_ref": 62.65647305935272, "enthalpy_of_reaction_abs_error": 3.8790997082542162 }, "008774": { "activation_energy_pred": 117.87002763201599, "activation_energy_ref": 114.53255162018468, "activation_energy_abs_error": 3.3374760118313134, "enthalpy_of_reaction_pred": 84.4502490676532, "enthalpy_of_reaction_ref": 90.36305303650443, "enthalpy_of_reaction_abs_error": 5.912803968851222 }, "011659": { "activation_energy_pred": 130.638905291009, "activation_energy_ref": 79.49670229339972, "activation_energy_abs_error": 51.142202997609274, "enthalpy_of_reaction_pred": 41.36936200992204, "enthalpy_of_reaction_ref": 9.542841694346862, "enthalpy_of_reaction_abs_error": 31.82652031557518 }, "005857": { "activation_energy_pred": 111.89094999802182, "activation_energy_ref": 84.95766742297565, "activation_energy_abs_error": 26.933282575046178, "enthalpy_of_reaction_pred": 8.985506500815973, "enthalpy_of_reaction_ref": 11.859421597997425, "enthalpy_of_reaction_abs_error": 2.8739150971814524 }, "000519": { "activation_energy_pred": 109.1435018950142, "activation_energy_ref": 85.23721190204378, "activation_energy_abs_error": 23.906289992970414, "enthalpy_of_reaction_pred": 88.15479999341187, "enthalpy_of_reaction_ref": 65.50782963214442, "enthalpy_of_reaction_abs_error": 22.64697036126745 }, "004985": { "activation_energy_pred": 81.48886033365852, "activation_energy_ref": 79.30757922795601, "activation_energy_abs_error": 2.18128110570251, "enthalpy_of_reaction_pred": 52.56183501967462, "enthalpy_of_reaction_ref": 46.913963050814345, "enthalpy_of_reaction_abs_error": 5.647871968860272 }, "005259": { "activation_energy_pred": 111.15904783943552, "activation_energy_ref": 100.95894149583182, "activation_energy_abs_error": 10.200106343603693, "enthalpy_of_reaction_pred": 14.17638181016082, "enthalpy_of_reaction_ref": 15.647842928679893, "enthalpy_of_reaction_abs_error": 1.4714611185190734 }, "008546": { "activation_energy_pred": 109.9429642528703, "activation_energy_ref": 106.20857035293011, "activation_energy_abs_error": 3.734393899940187, "enthalpy_of_reaction_pred": 54.67872126301518, "enthalpy_of_reaction_ref": 54.78460513523896, "enthalpy_of_reaction_abs_error": 0.10588387222378515 }, "009494": { "activation_energy_pred": 72.69477439741604, "activation_energy_ref": 92.4583909289504, "activation_energy_abs_error": 19.763616531534353, "enthalpy_of_reaction_pred": 38.03639218007447, "enthalpy_of_reaction_ref": 37.79819462526939, "enthalpy_of_reaction_abs_error": 0.2381975548050832 }, "003992": { "activation_energy_pred": 127.21585519550717, "activation_energy_ref": 99.0815475503914, "activation_energy_abs_error": 28.13430764511577, "enthalpy_of_reaction_pred": 64.29478962349822, "enthalpy_of_reaction_ref": 67.5888166972145, "enthalpy_of_reaction_abs_error": 3.294027073716279 }, "002840": { "activation_energy_pred": 109.45878282486228, "activation_energy_ref": 108.4408968843054, "activation_energy_abs_error": 1.01788594055688, "enthalpy_of_reaction_pred": 62.08782311453251, "enthalpy_of_reaction_ref": 60.63761821502703, "enthalpy_of_reaction_abs_error": 1.4502048995054793 }, "006884": { "activation_energy_pred": 81.20735950343078, "activation_energy_ref": 56.79875359585276, "activation_energy_abs_error": 24.40860590757802, "enthalpy_of_reaction_pred": 21.01122196801589, "enthalpy_of_reaction_ref": 21.93443090270739, "enthalpy_of_reaction_abs_error": 0.9232089346915018 }, "011833": { "activation_energy_pred": 94.35907829157077, "activation_energy_ref": 86.62618788226973, "activation_energy_abs_error": 7.732890409301035, "enthalpy_of_reaction_pred": 15.876646824704949, "enthalpy_of_reaction_ref": 15.642649346700637, "enthalpy_of_reaction_abs_error": 0.23399747800431214 }, "002418": { "activation_energy_pred": 81.97304176163743, "activation_energy_ref": 64.46952237395453, "activation_energy_abs_error": 17.5035193876829, "enthalpy_of_reaction_pred": -2.5335074720496777, "enthalpy_of_reaction_ref": -8.58201371828909, "enthalpy_of_reaction_abs_error": 6.048506246239413 }, "008122": { "activation_energy_pred": 135.81852056717617, "activation_energy_ref": 101.5183544997999, "activation_energy_abs_error": 34.30016606737627, "enthalpy_of_reaction_pred": 59.63313587495941, "enthalpy_of_reaction_ref": 56.194023804651806, "enthalpy_of_reaction_abs_error": 3.4391120703076012 }, "007956": { "activation_energy_pred": 66.09639493693248, "activation_energy_ref": 55.82914864513441, "activation_energy_abs_error": 10.267246291798074, "enthalpy_of_reaction_pred": 21.41658316354733, "enthalpy_of_reaction_ref": 23.55407239185297, "enthalpy_of_reaction_abs_error": 2.1374892283056397 }, "008310": { "activation_energy_pred": 136.6517630246526, "activation_energy_ref": 102.57379828812554, "activation_energy_abs_error": 34.077964736527065, "enthalpy_of_reaction_pred": 117.41962630362832, "enthalpy_of_reaction_ref": 89.62439823293244, "enthalpy_of_reaction_abs_error": 27.795228070695885 }, "007358": { "activation_energy_pred": 132.62067113580997, "activation_energy_ref": 111.8590787910216, "activation_energy_abs_error": 20.76159234478837, "enthalpy_of_reaction_pred": 88.77410181990126, "enthalpy_of_reaction_ref": 70.8281375770166, "enthalpy_of_reaction_abs_error": 17.945964242884656 }, "000941": { "activation_energy_pred": 81.04971903850674, "activation_energy_ref": 85.93508254463086, "activation_energy_abs_error": 4.885363506124122, "enthalpy_of_reaction_pred": 32.94685716959066, "enthalpy_of_reaction_ref": 33.655057387572015, "enthalpy_of_reaction_abs_error": 0.7082002179813571 }, "001893": { "activation_energy_pred": 82.70494392025284, "activation_energy_ref": 83.67533134011319, "activation_energy_abs_error": 0.9703874198603444, "enthalpy_of_reaction_pred": 38.070172279694816, "enthalpy_of_reaction_ref": 38.743723167834105, "enthalpy_of_reaction_abs_error": 0.6735508881392889 }, "003165": { "activation_energy_pred": 60.79291929549072, "activation_energy_ref": 63.719833004899556, "activation_energy_abs_error": 2.9269137094088364, "enthalpy_of_reaction_pred": 45.89589535995037, "enthalpy_of_reaction_ref": 32.947703445650404, "enthalpy_of_reaction_abs_error": 12.948191914299969 }, "010572": { "activation_energy_pred": 132.32791027240455, "activation_energy_ref": 116.47431868544663, "activation_energy_abs_error": 15.853591586957918, "enthalpy_of_reaction_pred": 108.00623854092555, "enthalpy_of_reaction_ref": 79.92108517812449, "enthalpy_of_reaction_abs_error": 28.085153362801066 }, "003959": { "activation_energy_pred": 84.88939036280499, "activation_energy_ref": 67.26030558493221, "activation_energy_abs_error": 17.629084777872777, "enthalpy_of_reaction_pred": 25.7967360818584, "enthalpy_of_reaction_ref": 29.222763669327833, "enthalpy_of_reaction_abs_error": 3.4260275874694344 }, "006417": { "activation_energy_pred": 131.87750894401688, "activation_energy_ref": 97.91414892234025, "activation_energy_abs_error": 33.963360021676635, "enthalpy_of_reaction_pred": 37.45087045317632, "enthalpy_of_reaction_ref": 1.2474134248914197, "enthalpy_of_reaction_abs_error": 36.2034570282849 }, "005292": { "activation_energy_pred": 160.16271236506873, "activation_energy_ref": 141.17093738171388, "activation_energy_abs_error": 18.991774983354844, "enthalpy_of_reaction_pred": 90.05774560570717, "enthalpy_of_reaction_ref": 59.40462916169781, "enthalpy_of_reaction_abs_error": 30.653116444009356 }, "004340": { "activation_energy_pred": 77.27760791347828, "activation_energy_ref": 52.16699915874051, "activation_energy_abs_error": 25.11060875473777, "enthalpy_of_reaction_pred": 30.965091324789682, "enthalpy_of_reaction_ref": 27.54116534831701, "enthalpy_of_reaction_abs_error": 3.423925976472674 }, "001632": { "activation_energy_pred": 124.22068636189215, "activation_energy_ref": 126.72196155050187, "activation_energy_abs_error": 2.501275188609725, "enthalpy_of_reaction_pred": 84.06740793853533, "enthalpy_of_reaction_ref": 88.67541801178595, "enthalpy_of_reaction_abs_error": 4.608010073250625 }, "004172": { "activation_energy_pred": 102.73654299907503, "activation_energy_ref": 94.21870321969618, "activation_energy_abs_error": 8.517839779378846, "enthalpy_of_reaction_pred": 79.36071405716939, "enthalpy_of_reaction_ref": 83.50794049570686, "enthalpy_of_reaction_abs_error": 4.147226438537473 }, "001400": { "activation_energy_pred": 136.57294279220514, "activation_energy_ref": 133.33337715631933, "activation_energy_abs_error": 3.2395656358858105, "enthalpy_of_reaction_pred": 76.90602681759628, "enthalpy_of_reaction_ref": 81.39160726655973, "enthalpy_of_reaction_abs_error": 4.4855804489634465 }, "003357": { "activation_energy_pred": 72.67225433100248, "activation_energy_ref": 74.42391614170629, "activation_energy_abs_error": 1.7516618107038084, "enthalpy_of_reaction_pred": -10.179070020938525, "enthalpy_of_reaction_ref": -8.01327642594697, "enthalpy_of_reaction_abs_error": 2.1657935949915554 }, "002285": { "activation_energy_pred": 100.97997781846789, "activation_energy_ref": 83.77328493792447, "activation_energy_abs_error": 17.206692880543415, "enthalpy_of_reaction_pred": 22.925427613547072, "enthalpy_of_reaction_ref": 24.042280078632757, "enthalpy_of_reaction_abs_error": 1.1168524650856853 }, "010740": { "activation_energy_pred": 126.27001240593381, "activation_energy_ref": 115.3856488991878, "activation_energy_abs_error": 10.884363506746013, "enthalpy_of_reaction_pred": 45.91841542639304, "enthalpy_of_reaction_ref": 43.48738814253011, "enthalpy_of_reaction_abs_error": 2.4310272838629317 }, "011692": { "activation_energy_pred": 146.74075277993688, "activation_energy_ref": 121.94890472345287, "activation_energy_abs_error": 24.791848056484014, "enthalpy_of_reaction_pred": 59.31785494511132, "enthalpy_of_reaction_ref": 60.46734515708522, "enthalpy_of_reaction_abs_error": 1.1494902119738981 }, "006625": { "activation_energy_pred": 121.09039712976664, "activation_energy_ref": 123.86689457701868, "activation_energy_abs_error": 2.7764974472520407, "enthalpy_of_reaction_pred": 97.4668474572536, "enthalpy_of_reaction_ref": 96.77773112620343, "enthalpy_of_reaction_abs_error": 0.6891163310501724 }, "004516": { "activation_energy_pred": 81.16231937060365, "activation_energy_ref": 66.53204917773837, "activation_energy_abs_error": 14.630270192865282, "enthalpy_of_reaction_pred": 73.23525599145796, "enthalpy_of_reaction_ref": 40.90941384315374, "enthalpy_of_reaction_abs_error": 32.32584214830422 }, "001858": { "activation_energy_pred": 119.89683360961499, "activation_energy_ref": 116.27404176502023, "activation_energy_abs_error": 3.622791844594758, "enthalpy_of_reaction_pred": 17.25037087619421, "enthalpy_of_reaction_ref": 18.518875813373597, "enthalpy_of_reaction_abs_error": 1.2685049371793866 }, "001064": { "activation_energy_pred": 102.46630220205407, "activation_energy_ref": 72.51191919163102, "activation_energy_abs_error": 29.954383010423044, "enthalpy_of_reaction_pred": 94.56175888932194, "enthalpy_of_reaction_ref": 64.78561921569053, "enthalpy_of_reaction_abs_error": 29.776139673631405 }, "009209": { "activation_energy_pred": 86.49957511166576, "activation_energy_ref": 83.77361883569392, "activation_energy_abs_error": 2.725956275971839, "enthalpy_of_reaction_pred": 62.1553833137732, "enthalpy_of_reaction_ref": 53.61816170209204, "enthalpy_of_reaction_abs_error": 8.537221611681161 }, "003733": { "activation_energy_pred": 75.02560127168545, "activation_energy_ref": 53.84190490320907, "activation_energy_abs_error": 21.183696368476376, "enthalpy_of_reaction_pred": 36.07714640168706, "enthalpy_of_reaction_ref": 29.998761811322765, "enthalpy_of_reaction_abs_error": 6.078384590364294 }, "006241": { "activation_energy_pred": 116.81158451037481, "activation_energy_ref": 97.37970527246944, "activation_energy_abs_error": 19.431879237905378, "enthalpy_of_reaction_pred": 92.89527397439815, "enthalpy_of_reaction_ref": 91.638099718577, "enthalpy_of_reaction_abs_error": 1.2571742558211554 }, "007393": { "activation_energy_pred": 98.18748958263313, "activation_energy_ref": 68.81260094000027, "activation_energy_abs_error": 29.374888642632868, "enthalpy_of_reaction_pred": 68.43848184440867, "enthalpy_of_reaction_ref": 58.90781217077165, "enthalpy_of_reaction_abs_error": 9.530669673637021 }, "010324": { "activation_energy_pred": 91.61163018859224, "activation_energy_ref": 76.15567424256005, "activation_energy_abs_error": 15.45595594603219, "enthalpy_of_reaction_pred": -13.241799053794239, "enthalpy_of_reaction_ref": -13.390631505957572, "enthalpy_of_reaction_abs_error": 0.14883245216333307 }, "003501": { "activation_energy_pred": 104.26790751551744, "activation_energy_ref": 96.65202987621888, "activation_energy_abs_error": 7.61587763929856, "enthalpy_of_reaction_pred": 31.325412387493998, "enthalpy_of_reaction_ref": 28.904220230848296, "enthalpy_of_reaction_abs_error": 2.421192156645702 }, "006073": { "activation_energy_pred": 115.04375929653179, "activation_energy_ref": 102.32094410780701, "activation_energy_abs_error": 12.72281518872478, "enthalpy_of_reaction_pred": 36.74148836103268, "enthalpy_of_reaction_ref": 38.04214325413341, "enthalpy_of_reaction_abs_error": 1.3006548931007273 }, "009807": { "activation_energy_pred": 121.06787706335308, "activation_energy_ref": 95.4061106768495, "activation_energy_abs_error": 25.661766386503587, "enthalpy_of_reaction_pred": -5.742616936593549, "enthalpy_of_reaction_ref": -4.755108927318361, "enthalpy_of_reaction_abs_error": 0.9875080092751887 }, "010116": { "activation_energy_pred": 141.35845690601855, "activation_energy_ref": 127.11553196416935, "activation_energy_abs_error": 14.242924941849196, "enthalpy_of_reaction_pred": 44.88249237113632, "enthalpy_of_reaction_ref": 47.14448511102819, "enthalpy_of_reaction_abs_error": 2.261992739891866 }, "004724": { "activation_energy_pred": 89.20198308184627, "activation_energy_ref": 61.781009272730444, "activation_energy_abs_error": 27.42097380911582, "enthalpy_of_reaction_pred": 78.32479100194178, "enthalpy_of_reaction_ref": 38.46155205971445, "enthalpy_of_reaction_abs_error": 39.863238942227326 }, "000384": { "activation_energy_pred": 98.75049124308862, "activation_energy_ref": 69.02195779667818, "activation_energy_abs_error": 29.728533446410438, "enthalpy_of_reaction_pred": 28.48788401883212, "enthalpy_of_reaction_ref": 25.18631703182473, "enthalpy_of_reaction_abs_error": 3.3015669870073907 }, "001256": { "activation_energy_pred": 98.14244944980601, "activation_energy_ref": 74.92525308328914, "activation_energy_abs_error": 23.217196366516873, "enthalpy_of_reaction_pred": 44.80367213868885, "enthalpy_of_reaction_ref": 48.08797675796086, "enthalpy_of_reaction_abs_error": 3.2843046192720067 }, "005430": { "activation_energy_pred": 103.5472653901088, "activation_energy_ref": 74.25734300495242, "activation_energy_abs_error": 29.289922385156387, "enthalpy_of_reaction_pred": 5.247175475378754, "enthalpy_of_reaction_ref": 8.072752775682602, "enthalpy_of_reaction_abs_error": 2.8255773003038485 }, "000142": { "activation_energy_pred": 105.68667169983382, "activation_energy_ref": 70.92351129523013, "activation_energy_abs_error": 34.763160404603695, "enthalpy_of_reaction_pred": 90.08026567212073, "enthalpy_of_reaction_ref": 64.93469362400356, "enthalpy_of_reaction_abs_error": 25.145572048117174 }, "001090": { "activation_energy_pred": 71.68137140860199, "activation_energy_ref": 53.312386072968366, "activation_energy_abs_error": 18.368985335633624, "enthalpy_of_reaction_pred": 12.678797393338755, "enthalpy_of_reaction_ref": 9.380522193096112, "enthalpy_of_reaction_abs_error": 3.2982752002426423 }, "002615": { "activation_energy_pred": 100.01161496251007, "activation_energy_ref": 84.47782362141879, "activation_energy_abs_error": 15.533791341091273, "enthalpy_of_reaction_pred": 22.13722528895596, "enthalpy_of_reaction_ref": 19.228676728351275, "enthalpy_of_reaction_abs_error": 2.908548560604686 }, "011202": { "activation_energy_pred": 98.44647034644731, "activation_energy_ref": 109.48941623137216, "activation_energy_abs_error": 11.042945884924848, "enthalpy_of_reaction_pred": 28.656784516962944, "enthalpy_of_reaction_ref": 29.795388571015792, "enthalpy_of_reaction_abs_error": 1.1386040540528484 }, "007367": { "activation_energy_pred": 96.63360499980627, "activation_energy_ref": 119.01062880450627, "activation_energy_abs_error": 22.377023804700002, "enthalpy_of_reaction_pred": 12.521156928414712, "enthalpy_of_reaction_ref": 16.89737645702553, "enthalpy_of_reaction_abs_error": 4.376219528610818 }, "002427": { "activation_energy_pred": 64.09210902574705, "activation_energy_ref": 62.829588860680815, "activation_energy_abs_error": 1.2625201650662348, "enthalpy_of_reaction_pred": 27.035339734866284, "enthalpy_of_reaction_ref": 25.819052507082233, "enthalpy_of_reaction_abs_error": 1.2162872277840506 }, "007969": { "activation_energy_pred": 89.96766534005292, "activation_energy_ref": 68.19548699868028, "activation_energy_abs_error": 21.772178341372637, "enthalpy_of_reaction_pred": 75.2395419026725, "enthalpy_of_reaction_ref": 51.99594679672737, "enthalpy_of_reaction_abs_error": 23.243595105945133 }, "006087": { "activation_energy_pred": 99.04325210652314, "activation_energy_ref": 67.85540862815105, "activation_energy_abs_error": 31.187843478372088, "enthalpy_of_reaction_pred": 45.41171393197146, "enthalpy_of_reaction_ref": 23.16915138019249, "enthalpy_of_reaction_abs_error": 22.242562551778974 }, "011030": { "activation_energy_pred": 63.60792759776814, "activation_energy_ref": 43.63330611542915, "activation_energy_abs_error": 19.97462148233899, "enthalpy_of_reaction_pred": 19.524897584458813, "enthalpy_of_reaction_ref": 9.650892421224853, "enthalpy_of_reaction_abs_error": 9.87400516323396 }, "008921": { "activation_energy_pred": 122.03623991934, "activation_energy_ref": 128.07571774703683, "activation_energy_abs_error": 6.039477827696828, "enthalpy_of_reaction_pred": 109.78532378794625, "enthalpy_of_reaction_ref": 108.4715908189246, "enthalpy_of_reaction_abs_error": 1.3137329690216575 }, "007155": { "activation_energy_pred": 61.232060590642504, "activation_energy_ref": 55.51314505119808, "activation_energy_abs_error": 5.718915539444424, "enthalpy_of_reaction_pred": 16.529728750843788, "enthalpy_of_reaction_ref": 13.448223507642979, "enthalpy_of_reaction_abs_error": 3.0815052432008088 }, "005602": { "activation_energy_pred": 75.19450176981627, "activation_energy_ref": 77.5835509141616, "activation_energy_abs_error": 2.3890491443453357, "enthalpy_of_reaction_pred": 56.27764597866917, "enthalpy_of_reaction_ref": 57.3515478183981, "enthalpy_of_reaction_abs_error": 1.0739018397289328 }, "000370": { "activation_energy_pred": 73.74195748585043, "activation_energy_ref": 60.90958225444774, "activation_energy_abs_error": 12.832375231402693, "enthalpy_of_reaction_pred": 36.80904856027337, "enthalpy_of_reaction_ref": 39.92857270821696, "enthalpy_of_reaction_abs_error": 3.1195241479435936 }, "008579": { "activation_energy_pred": 102.72528296586825, "activation_energy_ref": 90.42903201575973, "activation_energy_abs_error": 12.296250950108515, "enthalpy_of_reaction_pred": 87.74943879788043, "enthalpy_of_reaction_ref": 77.93530679633841, "enthalpy_of_reaction_abs_error": 9.81413200154202 }, "003191": { "activation_energy_pred": 93.76792654811288, "activation_energy_ref": 88.39071371078899, "activation_energy_abs_error": 5.377212837323896, "enthalpy_of_reaction_pred": 1.0471830884489464, "enthalpy_of_reaction_ref": -0.42748002041480504, "enthalpy_of_reaction_abs_error": 1.4746631088637514 }, "002043": { "activation_energy_pred": 90.55318706692196, "activation_energy_ref": 76.67457034174004, "activation_energy_abs_error": 13.878616725181928, "enthalpy_of_reaction_pred": 84.9456905288389, "enthalpy_of_reaction_ref": 61.55613573885057, "enthalpy_of_reaction_abs_error": 23.389554789988324 }, "010586": { "activation_energy_pred": 152.28068911875016, "activation_energy_ref": 134.03453262260882, "activation_energy_abs_error": 18.24615649614134, "enthalpy_of_reaction_pred": 94.17891776023316, "enthalpy_of_reaction_ref": 86.7128276102012, "enthalpy_of_reaction_abs_error": 7.46609015003196 }, "007531": { "activation_energy_pred": 127.94775735406438, "activation_energy_ref": 111.89862964497297, "activation_energy_abs_error": 16.049127709091408, "enthalpy_of_reaction_pred": 32.82299680428696, "enthalpy_of_reaction_ref": 33.565150406211615, "enthalpy_of_reaction_abs_error": 0.742153601924656 }, "011454": { "activation_energy_pred": 65.7811140070844, "activation_energy_ref": 57.72904784057755, "activation_energy_abs_error": 8.052066166506847, "enthalpy_of_reaction_pred": 25.695395782968262, "enthalpy_of_reaction_ref": 25.94767406056053, "enthalpy_of_reaction_abs_error": 0.25227827759226784 }, "005266": { "activation_energy_pred": 161.17611535388278, "activation_energy_ref": 155.48867500785855, "activation_energy_abs_error": 5.687440346024232, "enthalpy_of_reaction_pred": 111.83464983195881, "enthalpy_of_reaction_ref": 101.76241413515527, "enthalpy_of_reaction_abs_error": 10.072235696803546 }, "000714": { "activation_energy_pred": 110.13438481738558, "activation_energy_ref": 87.23058716434753, "activation_energy_abs_error": 22.903797653038055, "enthalpy_of_reaction_pred": 79.98001588365878, "enthalpy_of_reaction_ref": 80.86734175725724, "enthalpy_of_reaction_abs_error": 0.8873258735984564 }, "005054": { "activation_energy_pred": 99.59499373377184, "activation_energy_ref": 86.88748331970419, "activation_energy_abs_error": 12.707510414067656, "enthalpy_of_reaction_pred": 92.95157414046116, "enthalpy_of_reaction_ref": 58.66242918066564, "enthalpy_of_reaction_abs_error": 34.28914495979552 }, "004186": { "activation_energy_pred": 100.00035492927418, "activation_energy_ref": 66.71165305029717, "activation_energy_abs_error": 33.28870187897701, "enthalpy_of_reaction_pred": 83.14408521537553, "enthalpy_of_reaction_ref": 48.333386856422294, "enthalpy_of_reaction_abs_error": 34.81069835895323 }, "005868": { "activation_energy_pred": 125.45929001487093, "activation_energy_ref": 127.16458638597396, "activation_energy_abs_error": 1.7052963711030316, "enthalpy_of_reaction_pred": 93.86363683038508, "enthalpy_of_reaction_ref": 97.30988173105288, "enthalpy_of_reaction_abs_error": 3.446244900667807 }, "000526": { "activation_energy_pred": 95.03468028412317, "activation_energy_ref": 68.39820857043378, "activation_energy_abs_error": 26.63647171368939, "enthalpy_of_reaction_pred": 71.08458964852616, "enthalpy_of_reaction_ref": 48.95715302534518, "enthalpy_of_reaction_abs_error": 22.127436623180984 }, "009699": { "activation_energy_pred": 77.10870741537656, "activation_energy_ref": 59.03249447082635, "activation_energy_abs_error": 18.076212944550207, "enthalpy_of_reaction_pred": 31.438012719590915, "enthalpy_of_reaction_ref": 9.967995160724968, "enthalpy_of_reaction_abs_error": 21.470017558865948 }, "002271": { "activation_energy_pred": 84.86687029639143, "activation_energy_ref": 70.16759038082091, "activation_energy_abs_error": 14.699279915570514, "enthalpy_of_reaction_pred": 86.600915410585, "enthalpy_of_reaction_ref": 64.5573324697034, "enthalpy_of_reaction_abs_error": 22.043582940881606 }, "007703": { "activation_energy_pred": 105.8893522976141, "activation_energy_ref": 119.44923080239096, "activation_energy_abs_error": 13.559878504776862, "enthalpy_of_reaction_pred": 35.964546069619246, "enthalpy_of_reaction_ref": 38.164220260543516, "enthalpy_of_reaction_abs_error": 2.19967419092427 }, "011666": { "activation_energy_pred": 104.98854964089696, "activation_energy_ref": 91.88304445598624, "activation_energy_abs_error": 13.105505184910726, "enthalpy_of_reaction_pred": 89.83254494154244, "enthalpy_of_reaction_ref": 66.07600856662611, "enthalpy_of_reaction_abs_error": 23.756536374916323 }, "008317": { "activation_energy_pred": 88.36874062436982, "activation_energy_ref": 79.9576731834677, "activation_energy_abs_error": 8.411067440902116, "enthalpy_of_reaction_pred": 68.01060058246367, "enthalpy_of_reaction_ref": 71.71965010612621, "enthalpy_of_reaction_abs_error": 3.709049523662543 }, "000946": { "activation_energy_pred": 99.67381396621931, "activation_energy_ref": 88.73368709614442, "activation_energy_abs_error": 10.940126870074891, "enthalpy_of_reaction_pred": 93.18803483783267, "enthalpy_of_reaction_ref": 76.19590537942713, "enthalpy_of_reaction_abs_error": 16.992129458405543 }, "001894": { "activation_energy_pred": 126.06733180818264, "activation_energy_ref": 118.1592356529145, "activation_energy_abs_error": 7.90809615526814, "enthalpy_of_reaction_pred": 46.976858548034215, "enthalpy_of_reaction_ref": 44.74182195487083, "enthalpy_of_reaction_abs_error": 2.235036593163386 }, "005408": { "activation_energy_pred": 144.87158726723283, "activation_energy_ref": 136.98303161174408, "activation_energy_abs_error": 7.888555655488744, "enthalpy_of_reaction_pred": 96.80250549793709, "enthalpy_of_reaction_ref": 84.1414397128101, "enthalpy_of_reaction_abs_error": 12.661065785126993 }, "000348": { "activation_energy_pred": 95.8116225755366, "activation_energy_ref": 69.06349465527455, "activation_energy_abs_error": 26.74812792026205, "enthalpy_of_reaction_pred": 17.34045114190667, "enthalpy_of_reaction_ref": 14.93262679540203, "enthalpy_of_reaction_abs_error": 2.40782434650464 }, "011834": { "activation_energy_pred": 87.78321889750077, "activation_energy_ref": 112.54145503297332, "activation_energy_abs_error": 24.758236135472544, "enthalpy_of_reaction_pred": 67.3124785234977, "enthalpy_of_reaction_ref": 67.65263610263355, "enthalpy_of_reaction_abs_error": 0.3401575791358482 }, "006883": { "activation_energy_pred": 101.79070020953077, "activation_energy_ref": 99.10157219271059, "activation_energy_abs_error": 2.6891280168201774, "enthalpy_of_reaction_pred": 25.650355650141137, "enthalpy_of_reaction_ref": 25.088706807116978, "enthalpy_of_reaction_abs_error": 0.5616488430241589 }, "007951": { "activation_energy_pred": 154.42009542847518, "activation_energy_ref": 109.38198454258963, "activation_energy_abs_error": 45.038110885885544, "enthalpy_of_reaction_pred": 131.02174642012687, "enthalpy_of_reaction_ref": 101.87571121758083, "enthalpy_of_reaction_abs_error": 29.146035202546045 }, "008125": { "activation_energy_pred": 118.52310955812573, "activation_energy_ref": 93.2591335256293, "activation_energy_abs_error": 25.26397603249643, "enthalpy_of_reaction_pred": 11.28255327543593, "enthalpy_of_reaction_ref": 10.887930793163832, "enthalpy_of_reaction_abs_error": 0.39462248227209784 }, "011008": { "activation_energy_pred": 106.4973940908967, "activation_energy_ref": 85.53555047744885, "activation_energy_abs_error": 20.961843613447854, "enthalpy_of_reaction_pred": 88.34622055795626, "enthalpy_of_reaction_ref": 66.60830080040614, "enthalpy_of_reaction_abs_error": 21.737919757550117 }, "008919": { "activation_energy_pred": 83.48188621166628, "activation_energy_ref": 63.46394807944307, "activation_energy_abs_error": 20.017938132223208, "enthalpy_of_reaction_pred": 10.291670353064546, "enthalpy_of_reaction_ref": 12.514752308139578, "enthalpy_of_reaction_abs_error": 2.223081955075031 }, "008541": { "activation_energy_pred": 69.40684470036649, "activation_energy_ref": 70.60835835311445, "activation_energy_abs_error": 1.2015136527479626, "enthalpy_of_reaction_pred": -4.301332685863599, "enthalpy_of_reaction_ref": -4.28625011787517, "enthalpy_of_reaction_abs_error": 0.015082567988429219 }, "009493": { "activation_energy_pred": 101.36281894758577, "activation_energy_ref": 80.29304699014756, "activation_energy_abs_error": 21.069771957438206, "enthalpy_of_reaction_pred": 85.73389285345911, "enthalpy_of_reaction_ref": 77.85319975740276, "enthalpy_of_reaction_abs_error": 7.880693096056348 }, "007509": { "activation_energy_pred": 105.79927203193074, "activation_energy_ref": 84.93172335851705, "activation_energy_abs_error": 20.867548673413694, "enthalpy_of_reaction_pred": 95.2598809482879, "enthalpy_of_reaction_ref": 66.23650352141703, "enthalpy_of_reaction_abs_error": 29.023377426870866 }, "003995": { "activation_energy_pred": 119.4013921484293, "activation_energy_ref": 89.4524510424526, "activation_energy_abs_error": 29.9489411059767, "enthalpy_of_reaction_pred": 20.076639211678412, "enthalpy_of_reaction_ref": 22.794855107553303, "enthalpy_of_reaction_abs_error": 2.7182158958748914 }, "002847": { "activation_energy_pred": 103.1193841281929, "activation_energy_ref": 105.75222288974328, "activation_energy_abs_error": 2.6328387615503743, "enthalpy_of_reaction_pred": 42.14630430136458, "enthalpy_of_reaction_ref": 39.73871658620192, "enthalpy_of_reaction_abs_error": 2.407587715162663 }, "008773": { "activation_energy_pred": 109.04216159615316, "activation_energy_ref": 120.66576059663203, "activation_energy_abs_error": 11.623599000478862, "enthalpy_of_reaction_pred": 19.614977850113064, "enthalpy_of_reaction_ref": 19.135606911120703, "enthalpy_of_reaction_abs_error": 0.4793709389923606 }, "002249": { "activation_energy_pred": 145.09678793142666, "activation_energy_ref": 135.9172698110342, "activation_energy_abs_error": 9.179518120392459, "enthalpy_of_reaction_pred": 42.923246592778014, "enthalpy_of_reaction_ref": 43.643674203107366, "enthalpy_of_reaction_abs_error": 0.7204276103293523 }, "005850": { "activation_energy_pred": 104.290427581931, "activation_energy_ref": 74.48715842678212, "activation_energy_abs_error": 29.803269155148882, "enthalpy_of_reaction_pred": -7.623042482504388, "enthalpy_of_reaction_ref": -6.289787770219846, "enthalpy_of_reaction_abs_error": 1.3332547122845426 }, "004982": { "activation_energy_pred": 141.09947614220437, "activation_energy_ref": 117.24372659769142, "activation_energy_abs_error": 23.855749544512946, "enthalpy_of_reaction_pred": 118.15152846221463, "enthalpy_of_reaction_ref": 84.74379720457364, "enthalpy_of_reaction_abs_error": 33.40773125764099 }, "004378": { "activation_energy_pred": 145.130568031047, "activation_energy_ref": 119.85902359039756, "activation_energy_abs_error": 25.27154444064945, "enthalpy_of_reaction_pred": 38.531833641260164, "enthalpy_of_reaction_ref": 41.61615213552432, "enthalpy_of_reaction_abs_error": 3.084318494264153 }, "009467": { "activation_energy_pred": 74.60898004294722, "activation_energy_ref": 35.618331209698226, "activation_energy_abs_error": 38.990648833249, "enthalpy_of_reaction_pred": -13.692200382181909, "enthalpy_of_reaction_ref": -10.908440374798374, "enthalpy_of_reaction_abs_error": 2.7837600073835347 }, "003961": { "activation_energy_pred": 117.91506776484312, "activation_energy_ref": 119.10135085790535, "activation_energy_abs_error": 1.1862830930622295, "enthalpy_of_reaction_pred": 53.68783834061469, "enthalpy_of_reaction_ref": 51.66834927545278, "enthalpy_of_reaction_abs_error": 2.019489065161906 }, "011498": { "activation_energy_pred": 80.59931771014817, "activation_energy_ref": 72.82709597915527, "activation_energy_abs_error": 7.7722217309928965, "enthalpy_of_reaction_pred": 60.28621780106914, "enthalpy_of_reaction_ref": 54.88645399798406, "enthalpy_of_reaction_abs_error": 5.399763803085079 }, "008787": { "activation_energy_pred": 89.15694294901914, "activation_energy_ref": 101.14651015761774, "activation_energy_abs_error": 11.9895672085986, "enthalpy_of_reaction_pred": 1.0584431216702797, "enthalpy_of_reaction_ref": 0.6344281193159986, "enthalpy_of_reaction_abs_error": 0.424015002354281 }, "009655": { "activation_energy_pred": 97.1065263945784, "activation_energy_ref": 78.72056277349475, "activation_energy_abs_error": 18.385963621083647, "enthalpy_of_reaction_pred": 66.8845972615818, "enthalpy_of_reaction_ref": 53.654020415910054, "enthalpy_of_reaction_abs_error": 13.230576845671749 }, "010778": { "activation_energy_pred": 97.66952805503388, "activation_energy_ref": 52.16997863640427, "activation_energy_abs_error": 45.49954941862961, "enthalpy_of_reaction_pred": 66.65939659738797, "enthalpy_of_reaction_ref": 20.347501355805434, "enthalpy_of_reaction_abs_error": 46.31189524158253 }, "005098": { "activation_energy_pred": 98.2100096490467, "activation_energy_ref": 54.52252367946494, "activation_energy_abs_error": 43.68748596958176, "enthalpy_of_reaction_pred": 16.83374964747054, "enthalpy_of_reaction_ref": 17.090931056984118, "enthalpy_of_reaction_abs_error": 0.2571814095135778 }, "001438": { "activation_energy_pred": 135.23299884030712, "activation_energy_ref": 115.66559190946282, "activation_energy_abs_error": 19.5674069308443, "enthalpy_of_reaction_pred": 62.51570437644841, "enthalpy_of_reaction_ref": 63.87963161239168, "enthalpy_of_reaction_abs_error": 1.3639272359432653 }, "004976": { "activation_energy_pred": 94.69687928786152, "activation_energy_ref": 90.93705801974284, "activation_energy_abs_error": 3.759821268118685, "enthalpy_of_reaction_pred": -2.4321671731304377, "enthalpy_of_reaction_ref": -1.5005400697991718, "enthalpy_of_reaction_abs_error": 0.931627103331266 }, "009231": { "activation_energy_pred": 95.03468028409407, "activation_energy_ref": 73.07539525657194, "activation_energy_abs_error": 21.959285027522128, "enthalpy_of_reaction_pred": 74.69906030860147, "enthalpy_of_reaction_ref": 40.77054901365773, "enthalpy_of_reaction_abs_error": 33.928511294943746 }, "006279": { "activation_energy_pred": 97.93976885205484, "activation_energy_ref": 96.91350214584963, "activation_energy_abs_error": 1.026266706205206, "enthalpy_of_reaction_pred": 25.087353989685653, "enthalpy_of_reaction_ref": 28.335429913946427, "enthalpy_of_reaction_abs_error": 3.2480759242607746 }, "001860": { "activation_energy_pred": 99.53869356773794, "activation_energy_ref": 67.38920336804586, "activation_energy_abs_error": 32.14949019969208, "enthalpy_of_reaction_pred": -10.381750618718797, "enthalpy_of_reaction_ref": -9.862675919721369, "enthalpy_of_reaction_abs_error": 0.5190746989974286 }, "009003": { "activation_energy_pred": 79.58591472136322, "activation_energy_ref": 62.69967181395623, "activation_energy_abs_error": 16.886242907406995, "enthalpy_of_reaction_pred": 28.75812481585308, "enthalpy_of_reaction_ref": 31.119969656894682, "enthalpy_of_reaction_abs_error": 2.361844841041602 }, "006877": { "activation_energy_pred": 91.18374892661814, "activation_energy_ref": 69.87310370954219, "activation_energy_abs_error": 21.310645217075944, "enthalpy_of_reaction_pred": 70.15000689218869, "enthalpy_of_reaction_ref": 51.72510863482603, "enthalpy_of_reaction_abs_error": 18.424898257362656 }, "010912": { "activation_energy_pred": 153.789533568779, "activation_energy_ref": 134.5759956559923, "activation_energy_abs_error": 19.213537912786705, "enthalpy_of_reaction_pred": 25.94311651357566, "enthalpy_of_reaction_ref": 27.169410363421775, "enthalpy_of_reaction_abs_error": 1.2262938498461153 }, "003539": { "activation_energy_pred": 88.33496052474948, "activation_energy_ref": 57.86195490707178, "activation_energy_abs_error": 30.4730056176777, "enthalpy_of_reaction_pred": 70.6341883201676, "enthalpy_of_reaction_ref": 34.087292047042865, "enthalpy_of_reaction_abs_error": 36.54689627312473 }, "007199": { "activation_energy_pred": 80.12639631537604, "activation_energy_ref": 53.98675498054945, "activation_energy_abs_error": 26.139641334826592, "enthalpy_of_reaction_pred": 62.718384974228684, "enthalpy_of_reaction_ref": 18.876538128242828, "enthalpy_of_reaction_abs_error": 43.841846845985856 }, "005053": { "activation_energy_pred": 121.95741968689254, "activation_energy_ref": 95.67341476830188, "activation_energy_abs_error": 26.284004918590654, "enthalpy_of_reaction_pred": 89.41592371280422, "enthalpy_of_reaction_ref": 75.33896711509442, "enthalpy_of_reaction_abs_error": 14.076956597709795 }, "004181": { "activation_energy_pred": 94.5842789557646, "activation_energy_ref": 77.75421949135489, "activation_energy_abs_error": 16.830059464409715, "enthalpy_of_reaction_pred": 11.485233873216202, "enthalpy_of_reaction_ref": 6.044378236547345, "enthalpy_of_reaction_abs_error": 5.440855636668857 }, "000521": { "activation_energy_pred": 128.03783761974773, "activation_energy_ref": 119.91595890340977, "activation_energy_abs_error": 8.12187871633796, "enthalpy_of_reaction_pred": 45.06265290250303, "enthalpy_of_reaction_ref": 46.39632366475416, "enthalpy_of_reaction_abs_error": 1.3336707622511312 }, "002276": { "activation_energy_pred": 104.11026705056429, "activation_energy_ref": 110.71274440025445, "activation_energy_abs_error": 6.602477349690162, "enthalpy_of_reaction_pred": 33.487338763603475, "enthalpy_of_reaction_ref": 35.08115601114696, "enthalpy_of_reaction_abs_error": 1.593817247543484 }, "007704": { "activation_energy_pred": 138.04800714258454, "activation_energy_ref": 117.22016518656164, "activation_energy_abs_error": 20.827841956022894, "enthalpy_of_reaction_pred": 111.13652777302195, "enthalpy_of_reaction_ref": 83.17175462914747, "enthalpy_of_reaction_abs_error": 27.96477314387448 }, "011661": { "activation_energy_pred": 106.38479375879979, "activation_energy_ref": 84.44370059875655, "activation_energy_abs_error": 21.941093160043238, "enthalpy_of_reaction_pred": 74.92426097279531, "enthalpy_of_reaction_ref": 52.418287765729474, "enthalpy_of_reaction_abs_error": 22.505973207065836 }, "003196": { "activation_energy_pred": 155.16325762026827, "activation_energy_ref": 101.20201531381463, "activation_energy_abs_error": 53.96124230645364, "enthalpy_of_reaction_pred": 103.20946439384716, "enthalpy_of_reaction_ref": 80.99865030616638, "enthalpy_of_reaction_abs_error": 22.210814087680774 }, "002044": { "activation_energy_pred": 98.57033071175101, "activation_energy_ref": 86.17185629319283, "activation_energy_abs_error": 12.39847441855818, "enthalpy_of_reaction_pred": 13.241799053794239, "enthalpy_of_reaction_ref": 16.130393429513788, "enthalpy_of_reaction_abs_error": 2.888594375719549 }, "007536": { "activation_energy_pred": 108.27647933791741, "activation_energy_ref": 99.1242111022002, "activation_energy_abs_error": 9.152268235717202, "enthalpy_of_reaction_pred": 23.038027945673093, "enthalpy_of_reaction_ref": 24.298291007988155, "enthalpy_of_reaction_abs_error": 1.2602630623150617 }, "010581": { "activation_energy_pred": 91.21752902626758, "activation_energy_ref": 98.89872380127781, "activation_energy_abs_error": 7.681194775010226, "enthalpy_of_reaction_pred": 79.32693395751994, "enthalpy_of_reaction_ref": 60.00171406799927, "enthalpy_of_reaction_abs_error": 19.325219889520667 }, "011453": { "activation_energy_pred": 89.04434261692222, "activation_energy_ref": 67.27109473140445, "activation_energy_abs_error": 21.773247885517776, "enthalpy_of_reaction_pred": 17.83589260309236, "enthalpy_of_reaction_ref": 18.67386405891739, "enthalpy_of_reaction_abs_error": 0.8379714558250271 }, "002878": { "activation_energy_pred": 97.25290682629566, "activation_energy_ref": 72.16627424754552, "activation_energy_abs_error": 25.08663257875014, "enthalpy_of_reaction_pred": 91.46524975684588, "enthalpy_of_reaction_ref": 68.51789081247989, "enthalpy_of_reaction_abs_error": 22.947358944365988 }, "005261": { "activation_energy_pred": 118.75957025552634, "activation_energy_ref": 94.83124675869476, "activation_energy_abs_error": 23.92832349683158, "enthalpy_of_reaction_pred": 50.625109307758976, "enthalpy_of_reaction_ref": 51.07815254031448, "enthalpy_of_reaction_abs_error": 0.45304323255550116 }, "000713": { "activation_energy_pred": 80.74569814186543, "activation_energy_ref": 69.30066436235211, "activation_energy_abs_error": 11.445033779513324, "enthalpy_of_reaction_pred": 26.753838904609438, "enthalpy_of_reaction_ref": 29.764357538428158, "enthalpy_of_reaction_abs_error": 3.0105186338187195 }, "002420": { "activation_energy_pred": 79.69851505343104, "activation_energy_ref": 55.95721968455473, "activation_energy_abs_error": 23.741295368876308, "enthalpy_of_reaction_pred": 54.00311927043367, "enthalpy_of_reaction_ref": 26.572208677593153, "enthalpy_of_reaction_abs_error": 27.43091059284052 }, "011037": { "activation_energy_pred": 144.0833849426126, "activation_energy_ref": 117.27501001462224, "activation_energy_abs_error": 26.80837492799037, "enthalpy_of_reaction_pred": 77.89690973999677, "enthalpy_of_reaction_ref": 80.14764595945599, "enthalpy_of_reaction_abs_error": 2.2507362194592133 }, "006080": { "activation_energy_pred": 104.27916754872422, "activation_energy_ref": 90.19491420086706, "activation_energy_abs_error": 14.084253347857157, "enthalpy_of_reaction_pred": 40.86266051552957, "enthalpy_of_reaction_ref": 2.078044171212241, "enthalpy_of_reaction_abs_error": 38.78461634431733 }, "007152": { "activation_energy_pred": 123.22980343952077, "activation_energy_ref": 117.32068021516898, "activation_energy_abs_error": 5.909123224351788, "enthalpy_of_reaction_pred": 88.86418208558462, "enthalpy_of_reaction_ref": 64.58093805747922, "enthalpy_of_reaction_abs_error": 24.2832440281054 }, "008926": { "activation_energy_pred": 120.18959447304951, "activation_energy_ref": 120.761114862049, "activation_energy_abs_error": 0.5715203889994882, "enthalpy_of_reaction_pred": 78.59503179893363, "enthalpy_of_reaction_ref": 88.40549977874616, "enthalpy_of_reaction_abs_error": 9.810467979812529 }, "005605": { "activation_energy_pred": 82.2432825586584, "activation_energy_ref": 82.878894587775, "activation_energy_abs_error": 0.6356120291166008, "enthalpy_of_reaction_pred": -1.2949038190417923, "enthalpy_of_reaction_ref": -2.104761201888323, "enthalpy_of_reaction_abs_error": 0.8098573828465305 }, "000377": { "activation_energy_pred": 75.55482283252059, "activation_energy_ref": 57.63680978707271, "activation_energy_abs_error": 17.91801304544788, "enthalpy_of_reaction_pred": -17.52061167321517, "enthalpy_of_reaction_ref": -18.37439295448712, "enthalpy_of_reaction_abs_error": 0.8537812812719494 }, "000979": { "activation_energy_pred": 85.29475155830733, "activation_energy_ref": 86.63765950806555, "activation_energy_abs_error": 1.342907949758228, "enthalpy_of_reaction_pred": 0.06756019924068823, "enthalpy_of_reaction_ref": -0.3734555982227903, "enthalpy_of_reaction_abs_error": 0.4410157974634785 }, "005437": { "activation_energy_pred": 89.76498474230175, "activation_energy_ref": 95.83320929697948, "activation_energy_abs_error": 6.068224554677727, "enthalpy_of_reaction_pred": 59.99345693766372, "enthalpy_of_reaction_ref": 53.585563590109814, "enthalpy_of_reaction_abs_error": 6.407893347553909 }, "000145": { "activation_energy_pred": 154.62277602622635, "activation_energy_ref": 146.48671746940818, "activation_energy_abs_error": 8.13605855681817, "enthalpy_of_reaction_pred": 82.19824242583127, "enthalpy_of_reaction_ref": 83.78873610313167, "enthalpy_of_reaction_abs_error": 1.590493677300401 }, "001097": { "activation_energy_pred": 46.52645721967565, "activation_energy_ref": 70.23763700178824, "activation_energy_abs_error": 23.711179782112595, "enthalpy_of_reaction_pred": 17.272890942636877, "enthalpy_of_reaction_ref": 18.351290692051407, "enthalpy_of_reaction_abs_error": 1.0783997494145297 }, "002612": { "activation_energy_pred": 106.85771515360102, "activation_energy_ref": 93.10125942685409, "activation_energy_abs_error": 13.756455726746935, "enthalpy_of_reaction_pred": 12.47611679561669, "enthalpy_of_reaction_ref": 11.667151886416832, "enthalpy_of_reaction_abs_error": 0.8089649091998581 }, "008328": { "activation_energy_pred": 63.43902709960821, "activation_energy_ref": 61.0417224415869, "activation_energy_abs_error": 2.397304658021312, "enthalpy_of_reaction_pred": 4.729213947779499, "enthalpy_of_reaction_ref": 7.396367680223193, "enthalpy_of_reaction_abs_error": 2.667153732443694 }, "011205": { "activation_energy_pred": 172.69512932671933, "activation_energy_ref": 137.82377912822994, "activation_energy_abs_error": 34.87135019848938, "enthalpy_of_reaction_pred": 28.22890325501794, "enthalpy_of_reaction_ref": 28.2144021660788, "enthalpy_of_reaction_abs_error": 0.014501088939141482 }, "007360": { "activation_energy_pred": 114.13169660660787, "activation_energy_ref": 85.45482979511144, "activation_energy_abs_error": 28.67686681149644, "enthalpy_of_reaction_pred": 81.38752003479749, "enthalpy_of_reaction_ref": 55.74355020635994, "enthalpy_of_reaction_abs_error": 25.643969828437548 }, "006848": { "activation_energy_pred": 94.24647795950295, "activation_energy_ref": 79.88984537310898, "activation_energy_abs_error": 14.356632586393971, "enthalpy_of_reaction_pred": 78.73015219747322, "enthalpy_of_reaction_ref": 76.0964804602263, "enthalpy_of_reaction_abs_error": 2.633671737246914 }, "003506": { "activation_energy_pred": 122.37404091560165, "activation_energy_ref": 94.73156117205508, "activation_energy_abs_error": 27.642479743546573, "enthalpy_of_reaction_pred": 14.942064068367472, "enthalpy_of_reaction_ref": 6.00554086084594, "enthalpy_of_reaction_abs_error": 8.936523207521532 }, "009800": { "activation_energy_pred": 118.80461038835347, "activation_energy_ref": 89.33983907481888, "activation_energy_abs_error": 29.464771313534584, "enthalpy_of_reaction_pred": 92.24219204825931, "enthalpy_of_reaction_ref": 76.81751134712249, "enthalpy_of_reaction_abs_error": 15.424680701136822 }, "006074": { "activation_energy_pred": 95.87918277477729, "activation_energy_ref": 97.24018820966012, "activation_energy_abs_error": 1.361005434882827, "enthalpy_of_reaction_pred": 66.22025530223618, "enthalpy_of_reaction_ref": 58.50601592392195, "enthalpy_of_reaction_abs_error": 7.7142393783142325 }, "010111": { "activation_energy_pred": 126.27001240593381, "activation_energy_ref": 113.32422431572923, "activation_energy_abs_error": 12.945788090204587, "enthalpy_of_reaction_pred": 84.22504840345937, "enthalpy_of_reaction_ref": 65.075414438179, "enthalpy_of_reaction_abs_error": 19.149633965280373 }, "004723": { "activation_energy_pred": 86.61217544376268, "activation_energy_ref": 65.1131745056191, "activation_energy_abs_error": 21.49900093814358, "enthalpy_of_reaction_pred": 19.164576521754498, "enthalpy_of_reaction_ref": 21.58099285600474, "enthalpy_of_reaction_abs_error": 2.4164163342502434 }, "000383": { "activation_energy_pred": 106.20463322746218, "activation_energy_ref": 99.44372837254195, "activation_energy_abs_error": 6.760904854920227, "enthalpy_of_reaction_pred": 106.00195262971101, "enthalpy_of_reaction_ref": 84.1854161398951, "enthalpy_of_reaction_abs_error": 21.816536489815917 }, "001251": { "activation_energy_pred": 123.5788644689892, "activation_energy_ref": 100.63958706421545, "activation_energy_abs_error": 22.939277404773748, "enthalpy_of_reaction_pred": 91.18374892664724, "enthalpy_of_reaction_ref": 76.49447901983513, "enthalpy_of_reaction_abs_error": 14.689269906812115 }, "004511": { "activation_energy_pred": 78.1221104041615, "activation_energy_ref": 60.531547029473586, "activation_energy_abs_error": 17.590563374687918, "enthalpy_of_reaction_pred": 45.828335160709685, "enthalpy_of_reaction_ref": 8.296570399426855, "enthalpy_of_reaction_abs_error": 37.53176476128283 }, "001063": { "activation_energy_pred": 92.35479238035623, "activation_energy_ref": 92.16935612243833, "activation_energy_abs_error": 0.18543625791789964, "enthalpy_of_reaction_pred": 70.80308881829842, "enthalpy_of_reaction_ref": 71.32083296039491, "enthalpy_of_reaction_abs_error": 0.5177441420964897 }, "003734": { "activation_energy_pred": 97.45558742404683, "activation_energy_ref": 88.125329798233, "activation_energy_abs_error": 9.330257625813829, "enthalpy_of_reaction_pred": 71.65885134218843, "enthalpy_of_reaction_ref": 50.34045895570307, "enthalpy_of_reaction_abs_error": 21.318392386485357 }, "006246": { "activation_energy_pred": 100.29311579273781, "activation_energy_ref": 92.22196099275607, "activation_energy_abs_error": 8.071154799981741, "enthalpy_of_reaction_pred": 91.39768955760519, "enthalpy_of_reaction_ref": 76.48579353600508, "enthalpy_of_reaction_abs_error": 14.911896021600114 }, "010323": { "activation_energy_pred": 99.44861330205458, "activation_energy_ref": 87.491242228396, "activation_energy_abs_error": 11.957371073658578, "enthalpy_of_reaction_pred": 18.128653466526885, "enthalpy_of_reaction_ref": 18.124620849703206, "enthalpy_of_reaction_abs_error": 0.004032616823678836 }, "007394": { "activation_energy_pred": 62.56074450930464, "activation_energy_ref": 36.48616103010136, "activation_energy_abs_error": 26.074583479203284, "enthalpy_of_reaction_pred": 0.20268059775116853, "enthalpy_of_reaction_ref": 1.4071824139973614, "enthalpy_of_reaction_abs_error": 1.204501816246193 }, "004175": { "activation_energy_pred": 97.42180732442648, "activation_energy_ref": 107.70984969157143, "activation_energy_abs_error": 10.288042367144953, "enthalpy_of_reaction_pred": 61.25458065705607, "enthalpy_of_reaction_ref": 55.3027326609008, "enthalpy_of_reaction_abs_error": 5.951847996155266 }, "001407": { "activation_energy_pred": 107.01535561852506, "activation_energy_ref": 71.0166752388468, "activation_energy_abs_error": 35.99868037967826, "enthalpy_of_reaction_pred": 67.33499858994037, "enthalpy_of_reaction_ref": 59.239727647276595, "enthalpy_of_reaction_abs_error": 8.095270942663774 }, "004949": { "activation_energy_pred": 95.77784247591626, "activation_energy_ref": 77.72155298086, "activation_energy_abs_error": 18.056289495056262, "enthalpy_of_reaction_pred": 71.96287223882973, "enthalpy_of_reaction_ref": 39.01397454563994, "enthalpy_of_reaction_abs_error": 32.94889769318979 }, "003350": { "activation_energy_pred": 107.19551614986267, "activation_energy_ref": 95.53650638775434, "activation_energy_abs_error": 11.659009762108326, "enthalpy_of_reaction_pred": 34.25302102183923, "enthalpy_of_reaction_ref": 36.33842503672349, "enthalpy_of_reaction_abs_error": 2.0854040148842614 }, "002282": { "activation_energy_pred": 128.5445391141402, "activation_energy_ref": 90.35637721442617, "activation_energy_abs_error": 38.18816189971403, "enthalpy_of_reaction_pred": 59.970936871221056, "enthalpy_of_reaction_ref": 62.55555611089221, "enthalpy_of_reaction_abs_error": 2.584619239671156 }, "010747": { "activation_energy_pred": 133.4088734604593, "activation_energy_ref": 109.45498265430797, "activation_energy_abs_error": 23.95389080615132, "enthalpy_of_reaction_pred": 110.03304451852455, "enthalpy_of_reaction_ref": 102.96969456557417, "enthalpy_of_reaction_abs_error": 7.063349952950375 }, "006622": { "activation_energy_pred": 63.348946833924856, "activation_energy_ref": 59.07154388198978, "activation_energy_abs_error": 4.277402951935073, "enthalpy_of_reaction_pred": -0.04504013282712549, "enthalpy_of_reaction_ref": -1.9079349559324328, "enthalpy_of_reaction_abs_error": 1.8628948231053073 }, "011695": { "activation_energy_pred": 51.33449139993172, "activation_energy_ref": 73.76677186661982, "activation_energy_abs_error": 22.4322804666881, "enthalpy_of_reaction_pred": -4.222512453357922, "enthalpy_of_reaction_ref": -3.1455563468043692, "enthalpy_of_reaction_abs_error": 1.0769561065535527 }, "003162": { "activation_energy_pred": 122.12632018499426, "activation_energy_ref": 86.30821547747473, "activation_energy_abs_error": 35.818104707519524, "enthalpy_of_reaction_pred": 61.33340088950354, "enthalpy_of_reaction_ref": 56.20338455136516, "enthalpy_of_reaction_abs_error": 5.130016338138375 }, "009458": { "activation_energy_pred": 192.974449136178, "activation_energy_ref": 134.29845688538626, "activation_energy_abs_error": 58.67599225079175, "enthalpy_of_reaction_pred": 178.69672702712705, "enthalpy_of_reaction_ref": 111.6917146157939, "enthalpy_of_reaction_abs_error": 67.00501241133315 }, "010575": { "activation_energy_pred": 68.69746260822285, "activation_energy_ref": 97.7859007997613, "activation_energy_abs_error": 29.088438191538444, "enthalpy_of_reaction_pred": 11.609094238490798, "enthalpy_of_reaction_ref": 10.839555901300628, "enthalpy_of_reaction_abs_error": 0.7695383371901698 }, "006410": { "activation_energy_pred": 92.17463184901862, "activation_energy_ref": 89.86149063083576, "activation_energy_abs_error": 2.3131412181828637, "enthalpy_of_reaction_pred": -3.130289232125506, "enthalpy_of_reaction_ref": -1.2478017904504668, "enthalpy_of_reaction_abs_error": 1.882487441675039 }, "005295": { "activation_energy_pred": 77.8743896735541, "activation_energy_ref": 55.08206149502075, "activation_energy_abs_error": 22.792328178533353, "enthalpy_of_reaction_pred": 52.38167448833701, "enthalpy_of_reaction_ref": 25.917768654384417, "enthalpy_of_reaction_abs_error": 26.463905833952595 }, "004347": { "activation_energy_pred": 92.08455158336437, "activation_energy_ref": 83.13186197078903, "activation_energy_abs_error": 8.952689612575341, "enthalpy_of_reaction_pred": 58.54091265369789, "enthalpy_of_reaction_ref": 58.53219254344003, "enthalpy_of_reaction_abs_error": 0.008720110257854685 }, "001635": { "activation_energy_pred": 89.94514527363935, "activation_energy_ref": 87.96034438587958, "activation_energy_abs_error": 1.984800887759775, "enthalpy_of_reaction_pred": 57.448689432407264, "enthalpy_of_reaction_ref": 61.803046839893796, "enthalpy_of_reaction_abs_error": 4.354357407486532 }, "008577": { "activation_energy_pred": 90.6545273658121, "activation_energy_ref": 61.76004606450442, "activation_energy_abs_error": 28.894481301307678, "enthalpy_of_reaction_pred": 76.9623269836593, "enthalpy_of_reaction_ref": 50.61928901527426, "enthalpy_of_reaction_abs_error": 26.343037968385033 }, "002871": { "activation_energy_pred": 129.9633032984857, "activation_energy_ref": 75.42502024717396, "activation_energy_abs_error": 54.53828305131174, "enthalpy_of_reaction_pred": 50.98543037043419, "enthalpy_of_reaction_ref": 42.10743424211978, "enthalpy_of_reaction_abs_error": 8.877996128314408 }, "010588": { "activation_energy_pred": 94.35907829157077, "activation_energy_ref": 81.68997765664244, "activation_energy_abs_error": 12.669100634928327, "enthalpy_of_reaction_pred": 23.44338914117543, "enthalpy_of_reaction_ref": 22.377413544076262, "enthalpy_of_reaction_abs_error": 1.0659755970991682 }, "005268": { "activation_energy_pred": 129.11880080780247, "activation_energy_ref": 116.43553408328444, "activation_energy_abs_error": 12.683266724518035, "enthalpy_of_reaction_pred": 88.40252072399016, "enthalpy_of_reaction_ref": 84.79475994539098, "enthalpy_of_reaction_abs_error": 3.607760778599186 }, "004188": { "activation_energy_pred": 90.74460763146635, "activation_energy_ref": 68.45713001361582, "activation_energy_abs_error": 22.287477617850527, "enthalpy_of_reaction_pred": 69.23794420223567, "enthalpy_of_reaction_ref": 51.68147420036257, "enthalpy_of_reaction_abs_error": 17.556470001873095 }, "000528": { "activation_energy_pred": 81.73658106426592, "activation_energy_ref": 74.03949249407742, "activation_energy_abs_error": 7.697088570188498, "enthalpy_of_reaction_pred": 29.625147372920765, "enthalpy_of_reaction_ref": -5.304664573515765, "enthalpy_of_reaction_abs_error": 34.92981194643653 }, "005866": { "activation_energy_pred": 77.19878768103081, "activation_energy_ref": 92.6458937022253, "activation_energy_abs_error": 15.447106021194486, "enthalpy_of_reaction_pred": 1.283643785835011, "enthalpy_of_reaction_ref": 1.429875853995327, "enthalpy_of_reaction_abs_error": 0.14623206816031598 }, "009697": { "activation_energy_pred": 95.21484081546078, "activation_energy_ref": 75.81248505660915, "activation_energy_abs_error": 19.402355758851627, "enthalpy_of_reaction_pred": 10.088989755284274, "enthalpy_of_reaction_ref": 13.24326354690129, "enthalpy_of_reaction_abs_error": 3.1542737916170154 }, "008745": { "activation_energy_pred": 103.32206472597318, "activation_energy_ref": 71.79448261615471, "activation_energy_abs_error": 31.527582109818468, "enthalpy_of_reaction_pred": 14.210161909781164, "enthalpy_of_reaction_ref": 15.026693536929088, "enthalpy_of_reaction_abs_error": 0.8165316271479242 }, "011668": { "activation_energy_pred": 74.0684984489053, "activation_energy_ref": 63.22862544641248, "activation_energy_abs_error": 10.839873002492823, "enthalpy_of_reaction_pred": 61.27710072346963, "enthalpy_of_reaction_ref": 47.7491905548668, "enthalpy_of_reaction_abs_error": 13.52791016860283 }, "000970": { "activation_energy_pred": 94.94460001843981, "activation_energy_ref": 71.70981565245893, "activation_energy_abs_error": 23.234784365980886, "enthalpy_of_reaction_pred": 28.285203421051847, "enthalpy_of_reaction_ref": 30.773196011548862, "enthalpy_of_reaction_abs_error": 2.487992590497015 }, "008321": { "activation_energy_pred": 85.44113199002459, "activation_energy_ref": 86.13348220777698, "activation_energy_abs_error": 0.6923502177523915, "enthalpy_of_reaction_pred": -21.394063097133767, "enthalpy_of_reaction_ref": -22.173426787834615, "enthalpy_of_reaction_abs_error": 0.7793636907008477 }, "007369": { "activation_energy_pred": 61.99774284884916, "activation_energy_ref": 53.093767804297386, "activation_energy_abs_error": 8.903975044551771, "enthalpy_of_reaction_pred": -18.55653472847189, "enthalpy_of_reaction_ref": -19.58956820689491, "enthalpy_of_reaction_abs_error": 1.0330334784230217 }, "007967": { "activation_energy_pred": 80.8920785735827, "activation_energy_ref": 84.65961875699577, "activation_energy_abs_error": 3.7675401834130753, "enthalpy_of_reaction_pred": -36.68518819496967, "enthalpy_of_reaction_ref": -31.460414304659935, "enthalpy_of_reaction_abs_error": 5.224773890309734 }, "008113": { "activation_energy_pred": 103.95262658564025, "activation_energy_ref": 96.64236535219243, "activation_energy_abs_error": 7.310261233447818, "enthalpy_of_reaction_pred": 115.55046079095337, "enthalpy_of_reaction_ref": 88.79268999010674, "enthalpy_of_reaction_abs_error": 26.75777080084663 }, "002429": { "activation_energy_pred": 67.3124785235268, "activation_energy_ref": 64.8739222829463, "activation_energy_abs_error": 2.4385562405805103, "enthalpy_of_reaction_pred": -15.381205363519257, "enthalpy_of_reaction_ref": -12.863949708727887, "enthalpy_of_reaction_abs_error": 2.51725565479137 }, "011802": { "activation_energy_pred": 100.97997781846789, "activation_energy_ref": 109.77694426217931, "activation_energy_abs_error": 8.796966443711426, "enthalpy_of_reaction_pred": 85.57625238853507, "enthalpy_of_reaction_ref": 60.78431178969913, "enthalpy_of_reaction_abs_error": 24.791940598835936 }, "006089": { "activation_energy_pred": 82.27706265827874, "activation_energy_ref": 73.04306044755504, "activation_energy_abs_error": 9.234002210723702, "enthalpy_of_reaction_pred": 23.871270403120434, "enthalpy_of_reaction_ref": 20.536986494174926, "enthalpy_of_reaction_abs_error": 3.3342839089455083 }, "001856": { "activation_energy_pred": 118.28664886072511, "activation_energy_ref": 107.66614096003468, "activation_energy_abs_error": 10.620507900690427, "enthalpy_of_reaction_pred": 12.937778157152934, "enthalpy_of_reaction_ref": 16.3630249882699, "enthalpy_of_reaction_abs_error": 3.425246831116965 }, "004518": { "activation_energy_pred": 127.23837526192074, "activation_energy_ref": 114.01678039252874, "activation_energy_abs_error": 13.221594869391993, "enthalpy_of_reaction_pred": 42.54040546368924, "enthalpy_of_reaction_ref": 42.237283015827416, "enthalpy_of_reaction_abs_error": 0.3031224478618242 }, "000984": { "activation_energy_pred": 113.06199345173081, "activation_energy_ref": 76.91685337232775, "activation_energy_abs_error": 36.14514007940306, "enthalpy_of_reaction_pred": 76.50066562206484, "enthalpy_of_reaction_ref": 64.77135379239917, "enthalpy_of_reaction_abs_error": 11.729311829665676 }, "009207": { "activation_energy_pred": 113.88397587600048, "activation_energy_ref": 130.94892231642734, "activation_energy_abs_error": 17.064946440426866, "enthalpy_of_reaction_pred": -29.11844587852829, "enthalpy_of_reaction_ref": -29.458729938749457, "enthalpy_of_reaction_abs_error": 0.3402840602211654 }, "007993": { "activation_energy_pred": 85.56499235532829, "activation_energy_ref": 83.30347074544989, "activation_energy_abs_error": 2.2615216098784003, "enthalpy_of_reaction_pred": 56.716787273820955, "enthalpy_of_reaction_ref": 52.270290163723985, "enthalpy_of_reaction_abs_error": 4.446497110096971 }, "010924": { "activation_energy_pred": 147.14611397543922, "activation_energy_ref": 126.01261959591648, "activation_energy_abs_error": 21.133494379522745, "enthalpy_of_reaction_pred": 88.79662188631482, "enthalpy_of_reaction_ref": 71.1842788089416, "enthalpy_of_reaction_abs_error": 17.612343077373225 }, "009035": { "activation_energy_pred": 123.72524490070646, "activation_energy_ref": 130.0750058425765, "activation_energy_abs_error": 6.349760941870045, "enthalpy_of_reaction_pred": 95.23736088187434, "enthalpy_of_reaction_ref": 98.90702160980436, "enthalpy_of_reaction_abs_error": 3.6696607279300224 }, "006841": { "activation_energy_pred": 47.42725987639278, "activation_energy_ref": 43.80975123096141, "activation_energy_abs_error": 3.6175086454313714, "enthalpy_of_reaction_pred": 0.20268059778027236, "enthalpy_of_reaction_ref": -0.7006097840785515, "enthalpy_of_reaction_abs_error": 0.9032903818588238 }, "010118": { "activation_energy_pred": 110.93384717524168, "activation_energy_ref": 104.6383072687313, "activation_energy_abs_error": 6.295539906510385, "enthalpy_of_reaction_pred": 80.8920785735827, "enthalpy_of_reaction_ref": 91.88767924078275, "enthalpy_of_reaction_abs_error": 10.995600667200051 }, "009809": { "activation_energy_pred": 97.51188759008073, "activation_energy_ref": 93.005558085948, "activation_energy_abs_error": 4.5063295041327365, "enthalpy_of_reaction_pred": 112.3976514924143, "enthalpy_of_reaction_ref": 79.12670540178078, "enthalpy_of_reaction_abs_error": 33.270946090633515 }, "001258": { "activation_energy_pred": 98.16496951621957, "activation_energy_ref": 74.92421298637055, "activation_energy_abs_error": 23.240756529849023, "enthalpy_of_reaction_pred": 75.90388386198902, "enthalpy_of_reaction_ref": 65.2318426296697, "enthalpy_of_reaction_abs_error": 10.672041232319316 }, "009451": { "activation_energy_pred": 113.27593408274697, "activation_energy_ref": 102.2535836037423, "activation_energy_abs_error": 11.022350479004672, "enthalpy_of_reaction_pred": 50.78274977268302, "enthalpy_of_reaction_ref": 50.38242189321318, "enthalpy_of_reaction_abs_error": 0.4003278794698417 }, "008583": { "activation_energy_pred": 96.72368526546052, "activation_energy_ref": 73.86520506988745, "activation_energy_abs_error": 22.858480195573065, "enthalpy_of_reaction_pred": 75.00308120527188, "enthalpy_of_reaction_ref": 66.42771148699103, "enthalpy_of_reaction_abs_error": 8.575369718280854 }, "002885": { "activation_energy_pred": 103.62608562261448, "activation_energy_ref": 96.5103326573444, "activation_energy_abs_error": 7.115752965270076, "enthalpy_of_reaction_pred": -7.76942291422165, "enthalpy_of_reaction_ref": -4.426623731094878, "enthalpy_of_reaction_abs_error": 3.342799183126772 }, "006419": { "activation_energy_pred": 61.16450039137271, "activation_energy_ref": 47.43867459392641, "activation_energy_abs_error": 13.725825797446305, "enthalpy_of_reaction_pred": -7.386581785132876, "enthalpy_of_reaction_ref": -7.133890454220818, "enthalpy_of_reaction_abs_error": 0.2526913309120573 }, "003957": { "activation_energy_pred": 100.55209655655199, "activation_energy_ref": 90.48636077716947, "activation_energy_abs_error": 10.065735779382521, "enthalpy_of_reaction_pred": 93.26685507030925, "enthalpy_of_reaction_ref": 74.46444271018845, "enthalpy_of_reaction_abs_error": 18.802412360120798 }, "004940": { "activation_energy_pred": 130.80780578916892, "activation_energy_ref": 108.92761887973757, "activation_energy_abs_error": 21.88018690943136, "enthalpy_of_reaction_pred": 105.01106970731053, "enthalpy_of_reaction_ref": 75.54024641911383, "enthalpy_of_reaction_abs_error": 29.470823288196698 }, "005892": { "activation_energy_pred": 93.1767748046259, "activation_energy_ref": 95.4781624415773, "activation_energy_abs_error": 2.3013876369514037, "enthalpy_of_reaction_pred": 35.71682533901185, "enthalpy_of_reaction_ref": 35.12563607734046, "enthalpy_of_reaction_abs_error": 0.5911892616713885 }, "009663": { "activation_energy_pred": 161.58147654941422, "activation_energy_ref": 129.53631953857257, "activation_energy_abs_error": 32.04515701084165, "enthalpy_of_reaction_pred": 37.51843065244611, "enthalpy_of_reaction_ref": 39.75457381279557, "enthalpy_of_reaction_abs_error": 2.2361431603494566 }, "003359": { "activation_energy_pred": 90.19286600424675, "activation_energy_ref": 85.29973468466778, "activation_energy_abs_error": 4.89313131957897, "enthalpy_of_reaction_pred": -4.188732353737578, "enthalpy_of_reaction_ref": -2.509826145484112, "enthalpy_of_reaction_abs_error": 1.6789062082534656 }, "005633": { "activation_energy_pred": 83.51566631128662, "activation_energy_ref": 51.93166221847059, "activation_energy_abs_error": 31.58400409281603, "enthalpy_of_reaction_pred": -32.10235467890743, "enthalpy_of_reaction_ref": -33.543472339224536, "enthalpy_of_reaction_abs_error": 1.4411176603171043 }, "001293": { "activation_energy_pred": 70.7580486854713, "activation_energy_ref": 52.06116466972162, "activation_energy_abs_error": 18.696884015749674, "enthalpy_of_reaction_pred": 27.857322159106843, "enthalpy_of_reaction_ref": 26.36749746161513, "enthalpy_of_reaction_abs_error": 1.4898246974917129 }, "000341": { "activation_energy_pred": 73.2127359250153, "activation_energy_ref": 71.5642221645976, "activation_energy_abs_error": 1.6485137604176998, "enthalpy_of_reaction_pred": 27.125420000520535, "enthalpy_of_reaction_ref": 24.92840801179409, "enthalpy_of_reaction_abs_error": 2.1970119887264445 }, "007958": { "activation_energy_pred": 120.27967473873287, "activation_energy_ref": 110.37867757026106, "activation_energy_abs_error": 9.900997168471804, "enthalpy_of_reaction_pred": 73.23525599145796, "enthalpy_of_reaction_ref": 75.00840938073816, "enthalpy_of_reaction_abs_error": 1.7731533892801963 }, "002416": { "activation_energy_pred": 77.67170907580294, "activation_energy_ref": 65.7188224059937, "activation_energy_abs_error": 11.952886669809232, "enthalpy_of_reaction_pred": -30.71737059421139, "enthalpy_of_reaction_ref": -31.331219395826338, "enthalpy_of_reaction_abs_error": 0.6138488016149495 }, "007164": { "activation_energy_pred": 91.94943118482479, "activation_energy_ref": 71.00087793948478, "activation_energy_abs_error": 20.94855324534001, "enthalpy_of_reaction_pred": 70.66796841978794, "enthalpy_of_reaction_ref": 54.279182103142375, "enthalpy_of_reaction_abs_error": 16.388786316645565 }, "008910": { "activation_energy_pred": 102.55638246776653, "activation_energy_ref": 73.60039131244412, "activation_energy_abs_error": 28.95599115532241, "enthalpy_of_reaction_pred": 76.61326595416176, "enthalpy_of_reaction_ref": 66.23314521633438, "enthalpy_of_reaction_abs_error": 10.380120737827383 }, "011001": { "activation_energy_pred": 103.41214499162743, "activation_energy_ref": 86.47983510800987, "activation_energy_abs_error": 16.932309883617563, "enthalpy_of_reaction_pred": 10.088989755284274, "enthalpy_of_reaction_ref": 7.988953657564707, "enthalpy_of_reaction_abs_error": 2.100036097719567 }, "002624": { "activation_energy_pred": 91.81431078634341, "activation_energy_ref": 79.2222474180162, "activation_energy_abs_error": 12.592063368327217, "enthalpy_of_reaction_pred": 12.442336695967242, "enthalpy_of_reaction_ref": 8.002372821705649, "enthalpy_of_reaction_abs_error": 4.4399638742615934 }, "007356": { "activation_energy_pred": 103.32206472594407, "activation_energy_ref": 66.84075627996936, "activation_energy_abs_error": 36.48130844597472, "enthalpy_of_reaction_pred": 57.6738900966011, "enthalpy_of_reaction_ref": 50.743919796834234, "enthalpy_of_reaction_abs_error": 6.929970299766865 }, "006284": { "activation_energy_pred": 105.37139076998574, "activation_energy_ref": 87.27780706225894, "activation_energy_abs_error": 18.093583707726793, "enthalpy_of_reaction_pred": 95.28240101470146, "enthalpy_of_reaction_ref": 57.42536451618071, "enthalpy_of_reaction_abs_error": 37.857036498520756 }, "011233": { "activation_energy_pred": 96.34084413634264, "activation_energy_ref": 73.8164898796822, "activation_energy_abs_error": 22.524354256660445, "enthalpy_of_reaction_pred": 13.602120116498554, "enthalpy_of_reaction_ref": 16.685716766136466, "enthalpy_of_reaction_abs_error": 3.0835966496379115 }, "005401": { "activation_energy_pred": 151.9428881224885, "activation_energy_ref": 127.20771366727422, "activation_energy_abs_error": 24.735174455214292, "enthalpy_of_reaction_pred": 36.910388859163504, "enthalpy_of_reaction_ref": 29.764855090645142, "enthalpy_of_reaction_abs_error": 7.145533768518362 }, "000173": { "activation_energy_pred": 129.17510097386548, "activation_energy_ref": 93.71184538735542, "activation_energy_abs_error": 35.46325558651006, "enthalpy_of_reaction_pred": 73.77573758549988, "enthalpy_of_reaction_ref": 65.44587248651078, "enthalpy_of_reaction_abs_error": 8.329865098989103 }, "002240": { "activation_energy_pred": 57.96665096003562, "activation_energy_ref": 46.37567596830195, "activation_energy_abs_error": 11.590974991733674, "enthalpy_of_reaction_pred": 4.323852752277162, "enthalpy_of_reaction_ref": 4.436226382735185, "enthalpy_of_reaction_abs_error": 0.1123736304580234 }, "003392": { "activation_energy_pred": 98.4577303796541, "activation_energy_ref": 85.76722840999719, "activation_energy_abs_error": 12.690501969656907, "enthalpy_of_reaction_pred": 76.68082615340245, "enthalpy_of_reaction_ref": 79.3942332630686, "enthalpy_of_reaction_abs_error": 2.71340710966615 }, "011657": { "activation_energy_pred": 111.94725016405573, "activation_energy_ref": 76.07034952341928, "activation_energy_abs_error": 35.87690064063645, "enthalpy_of_reaction_pred": 101.25021861548885, "enthalpy_of_reaction_ref": 70.12583521165652, "enthalpy_of_reaction_abs_error": 31.124383403832326 }, "010785": { "activation_energy_pred": 102.06094100655173, "activation_energy_ref": 82.6328099166858, "activation_energy_abs_error": 19.42813108986593, "enthalpy_of_reaction_pred": 13.03911845604307, "enthalpy_of_reaction_ref": -24.34685678817914, "enthalpy_of_reaction_abs_error": 37.38597524422221 }, "007732": { "activation_energy_pred": 104.31294764834456, "activation_energy_ref": 85.2223635223927, "activation_energy_abs_error": 19.090584125951864, "enthalpy_of_reaction_pred": 9.863789091090439, "enthalpy_of_reaction_ref": 8.676446548866807, "enthalpy_of_reaction_abs_error": 1.1873425422236323 }, "005065": { "activation_energy_pred": 122.6555417458294, "activation_energy_ref": 104.99618481934885, "activation_energy_abs_error": 17.65935692648054, "enthalpy_of_reaction_pred": 106.08077286215848, "enthalpy_of_reaction_ref": 84.92802412749734, "enthalpy_of_reaction_abs_error": 21.152748734661145 }, "000517": { "activation_energy_pred": 116.29362298274646, "activation_energy_ref": 91.62470195253263, "activation_energy_abs_error": 24.668921030213824, "enthalpy_of_reaction_pred": 92.56873301134328, "enthalpy_of_reaction_ref": 88.42738599062432, "enthalpy_of_reaction_abs_error": 4.1413470207189675 }, "005859": { "activation_energy_pred": 108.27647933791741, "activation_energy_ref": 85.05319500650512, "activation_energy_abs_error": 23.223284331412287, "enthalpy_of_reaction_pred": 87.0287966725009, "enthalpy_of_reaction_ref": 65.23265770170838, "enthalpy_of_reaction_abs_error": 21.796138970792526 }, "004385": { "activation_energy_pred": 143.44156304970966, "activation_energy_ref": 130.38113024146878, "activation_energy_abs_error": 13.060432808240876, "enthalpy_of_reaction_pred": 112.8255327543884, "enthalpy_of_reaction_ref": 125.44172561625601, "enthalpy_of_reaction_abs_error": 12.616192861867603 }, "005257": { "activation_energy_pred": 151.18846589748864, "activation_energy_ref": 124.95500443663332, "activation_energy_abs_error": 26.233461460855324, "enthalpy_of_reaction_pred": 82.89636448476813, "enthalpy_of_reaction_ref": 84.28165174234891, "enthalpy_of_reaction_abs_error": 1.385287257580785 }, "000725": { "activation_energy_pred": 108.18639907223405, "activation_energy_ref": 63.113717484491644, "activation_energy_abs_error": 45.07268158774241, "enthalpy_of_reaction_pred": -4.008571822399972, "enthalpy_of_reaction_ref": -4.257235775148729, "enthalpy_of_reaction_abs_error": 0.24866395274875686 }, "002072": { "activation_energy_pred": 114.68343823385658, "activation_energy_ref": 97.17195019638166, "activation_energy_abs_error": 17.51148803747492, "enthalpy_of_reaction_pred": 14.457882640388561, "enthalpy_of_reaction_ref": 15.151307626714697, "enthalpy_of_reaction_abs_error": 0.6934249863261357 }, "008548": { "activation_energy_pred": 100.79981728713028, "activation_energy_ref": 84.95768304800731, "activation_energy_abs_error": 15.84213423912297, "enthalpy_of_reaction_pred": 64.31730968991178, "enthalpy_of_reaction_ref": 68.33332534824149, "enthalpy_of_reaction_abs_error": 4.016015658329707 }, "011465": { "activation_energy_pred": 119.31131188274594, "activation_energy_ref": 106.16939079633448, "activation_energy_abs_error": 13.141921086411458, "enthalpy_of_reaction_pred": 98.32260998114361, "enthalpy_of_reaction_ref": 97.52283139317296, "enthalpy_of_reaction_abs_error": 0.7997785879706498 }, "007500": { "activation_energy_pred": 94.51671875649481, "activation_energy_ref": 106.62222652835771, "activation_energy_abs_error": 12.105507771862904, "enthalpy_of_reaction_pred": 107.600877345365, "enthalpy_of_reaction_ref": 77.47124492016155, "enthalpy_of_reaction_abs_error": 30.129632425203454 }, "003366": { "activation_energy_pred": 121.13543726262287, "activation_energy_ref": 120.13322162616532, "activation_energy_abs_error": 1.0022156364575494, "enthalpy_of_reaction_pred": 57.651370030187536, "enthalpy_of_reaction_ref": 52.30185169278411, "enthalpy_of_reaction_abs_error": 5.349518337403424 }, "006614": { "activation_energy_pred": 105.6416315670067, "activation_energy_ref": 81.00101670707227, "activation_energy_abs_error": 24.64061485993443, "enthalpy_of_reaction_pred": 79.36071405716939, "enthalpy_of_reaction_ref": 74.24692728937953, "enthalpy_of_reaction_abs_error": 5.113786767789861 }, "010771": { "activation_energy_pred": 111.4743287692836, "activation_energy_ref": 87.65219193921075, "activation_energy_abs_error": 23.82213683007285, "enthalpy_of_reaction_pred": 36.14470660095685, "enthalpy_of_reaction_ref": 37.482006480771815, "enthalpy_of_reaction_abs_error": 1.3372998798149638 }, "004143": { "activation_energy_pred": 106.32849359276588, "activation_energy_ref": 95.37655786826508, "activation_energy_abs_error": 10.9519357245008, "enthalpy_of_reaction_pred": 93.62717613298446, "enthalpy_of_reaction_ref": 84.03812762358575, "enthalpy_of_reaction_abs_error": 9.589048509398708 }, "005091": { "activation_energy_pred": 67.04223772647674, "activation_energy_ref": 80.33634005938075, "activation_energy_abs_error": 13.294102332904004, "enthalpy_of_reaction_pred": 6.6546796265174635, "enthalpy_of_reaction_ref": 7.877534961968195, "enthalpy_of_reaction_abs_error": 1.2228553354507312 }, "001431": { "activation_energy_pred": 114.69469826703425, "activation_energy_ref": 89.56683948921273, "activation_energy_abs_error": 25.12785877782153, "enthalpy_of_reaction_pred": 30.01924853521632, "enthalpy_of_reaction_ref": 27.87262280570576, "enthalpy_of_reaction_abs_error": 2.1466257295105606 }, "004371": { "activation_energy_pred": 105.91187236402766, "activation_energy_ref": 95.18524146903655, "activation_energy_abs_error": 10.726630894991104, "enthalpy_of_reaction_pred": 27.56456129567232, "enthalpy_of_reaction_ref": 27.460583596635843, "enthalpy_of_reaction_abs_error": 0.10397769903647713 }, "001603": { "activation_energy_pred": 96.90384579682723, "activation_energy_ref": 86.8006439183373, "activation_energy_abs_error": 10.103201878489926, "enthalpy_of_reaction_pred": 53.3725574107666, "enthalpy_of_reaction_ref": 15.556567286461359, "enthalpy_of_reaction_abs_error": 37.815990124305245 }, "002086": { "activation_energy_pred": 115.16761966183549, "activation_energy_ref": 97.69294054570491, "activation_energy_abs_error": 17.474679116130574, "enthalpy_of_reaction_pred": 68.52856211009203, "enthalpy_of_reaction_ref": 73.08570824892377, "enthalpy_of_reaction_abs_error": 4.55714613883174 }, "003154": { "activation_energy_pred": 123.00460277529783, "activation_energy_ref": 148.20185328400112, "activation_energy_abs_error": 25.19725050870329, "enthalpy_of_reaction_pred": 103.05182392892311, "enthalpy_of_reaction_ref": 109.88408466108376, "enthalpy_of_reaction_abs_error": 6.832260732160648 }, "011491": { "activation_energy_pred": 107.21803621627623, "activation_energy_ref": 81.71215126794414, "activation_energy_abs_error": 25.505884948332096, "enthalpy_of_reaction_pred": 63.79934816228342, "enthalpy_of_reaction_ref": 44.57245771883754, "enthalpy_of_reaction_abs_error": 19.226890443445882 }, "006426": { "activation_energy_pred": 95.77784247591626, "activation_energy_ref": 85.77776655275375, "activation_energy_abs_error": 10.000075923162512, "enthalpy_of_reaction_pred": 50.37738857715158, "enthalpy_of_reaction_ref": 49.562192806304665, "enthalpy_of_reaction_abs_error": 0.8151957708469126 }, "003968": { "activation_energy_pred": 94.831999686372, "activation_energy_ref": 99.70804068719735, "activation_energy_abs_error": 4.876041000825353, "enthalpy_of_reaction_pred": 26.663758638955187, "enthalpy_of_reaction_ref": 26.77603253244888, "enthalpy_of_reaction_abs_error": 0.11227389349369332 }, "010543": { "activation_energy_pred": 93.03039437290863, "activation_energy_ref": 78.69958506978583, "activation_energy_abs_error": 14.330809303122805, "enthalpy_of_reaction_pred": 53.23743701222702, "enthalpy_of_reaction_ref": 54.24034077418037, "enthalpy_of_reaction_abs_error": 1.0029037619533483 }, "004715": { "activation_energy_pred": 74.69906030863058, "activation_energy_ref": 71.94738288680674, "activation_energy_abs_error": 2.7516774218238425, "enthalpy_of_reaction_pred": 42.1350442681578, "enthalpy_of_reaction_ref": 40.37183321075281, "enthalpy_of_reaction_abs_error": 1.7632110574049875 }, "001267": { "activation_energy_pred": 105.13493007261422, "activation_energy_ref": 95.04762958767242, "activation_energy_abs_error": 10.087300484941807, "enthalpy_of_reaction_pred": 91.510289889673, "enthalpy_of_reaction_ref": 84.0446400421497, "enthalpy_of_reaction_abs_error": 7.465649847523309 }, "003530": { "activation_energy_pred": 106.66629458902753, "activation_energy_ref": 96.21082509460393, "activation_energy_abs_error": 10.455469494423596, "enthalpy_of_reaction_pred": 35.896985870349454, "enthalpy_of_reaction_ref": 37.69780999302748, "enthalpy_of_reaction_abs_error": 1.8008241226780228 }, "007190": { "activation_energy_pred": 93.63843616619124, "activation_energy_ref": 83.90412762382766, "activation_energy_abs_error": 9.734308542363578, "enthalpy_of_reaction_pred": 71.23097008024342, "enthalpy_of_reaction_ref": 75.67827747680712, "enthalpy_of_reaction_abs_error": 4.447307396563701 }, "010127": { "activation_energy_pred": 129.4678618373, "activation_energy_ref": 124.52294478946715, "activation_energy_abs_error": 4.94491704783286, "enthalpy_of_reaction_pred": 84.85561026315554, "enthalpy_of_reaction_ref": 75.68281016580295, "enthalpy_of_reaction_abs_error": 9.172800097352592 }, "009836": { "activation_energy_pred": 79.45079432282364, "activation_energy_ref": 65.16233158801333, "activation_energy_abs_error": 14.28846273481031, "enthalpy_of_reaction_pred": 5.765137003007112, "enthalpy_of_reaction_ref": 2.7048780456534587, "enthalpy_of_reaction_abs_error": 3.0602589573536534 }, "006042": { "activation_energy_pred": 91.99447131768102, "activation_energy_ref": 81.25318119171425, "activation_energy_abs_error": 10.74129012596677, "enthalpy_of_reaction_pred": 18.466454462788533, "enthalpy_of_reaction_ref": 14.970901357912226, "enthalpy_of_reaction_abs_error": 3.4955531048763078 }, "003702": { "activation_energy_pred": 72.17681286981679, "activation_energy_ref": 46.309178791736485, "activation_energy_abs_error": 25.8676340780803, "enthalpy_of_reaction_pred": 1.5088444499997422, "enthalpy_of_reaction_ref": 2.081712466024328, "enthalpy_of_reaction_abs_error": 0.5728680160245858 }, "009238": { "activation_energy_pred": 101.79070020953077, "activation_energy_ref": 83.53375949762994, "activation_energy_abs_error": 18.256940711900825, "enthalpy_of_reaction_pred": 86.972496506467, "enthalpy_of_reaction_ref": 52.90142875289894, "enthalpy_of_reaction_abs_error": 34.07106775356806 }, "010315": { "activation_energy_pred": 79.36071405716939, "activation_energy_ref": 90.05584718784667, "activation_energy_abs_error": 10.695133130677277, "enthalpy_of_reaction_pred": 13.737240515009034, "enthalpy_of_reaction_ref": 15.452093991043512, "enthalpy_of_reaction_abs_error": 1.7148534760344774 }, "006270": { "activation_energy_pred": 108.70436059986241, "activation_energy_ref": 93.61128687221208, "activation_energy_abs_error": 15.093073727650335, "enthalpy_of_reaction_pred": 50.6701494405861, "enthalpy_of_reaction_ref": 51.747569143306464, "enthalpy_of_reaction_abs_error": 1.0774197027203627 }, "001869": { "activation_energy_pred": 98.61537084457814, "activation_energy_ref": 80.51938669983065, "activation_energy_abs_error": 18.09598414474749, "enthalpy_of_reaction_pred": 18.04983323405031, "enthalpy_of_reaction_ref": 20.568557937949663, "enthalpy_of_reaction_abs_error": 2.518724703899352 }, "004527": { "activation_energy_pred": 109.89792412001407, "activation_energy_ref": 80.0944281379343, "activation_energy_abs_error": 29.803495982079767, "enthalpy_of_reaction_pred": 78.29101090229233, "enthalpy_of_reaction_ref": 64.24330948389252, "enthalpy_of_reaction_abs_error": 14.04770141839981 }, "001055": { "activation_energy_pred": 122.73436197830597, "activation_energy_ref": 106.79959703201894, "activation_energy_abs_error": 15.934764946287032, "enthalpy_of_reaction_pred": 39.59027676290134, "enthalpy_of_reaction_ref": 39.438179092278006, "enthalpy_of_reaction_abs_error": 0.15209767062333412 }, "000187": { "activation_energy_pred": 97.69204812144744, "activation_energy_ref": 91.29732443604735, "activation_energy_abs_error": 6.394723685400095, "enthalpy_of_reaction_pred": 53.8004386726825, "enthalpy_of_reaction_ref": 47.9242586636683, "enthalpy_of_reaction_abs_error": 5.876180009014206 }, "004947": { "activation_energy_pred": 104.08774698417983, "activation_energy_ref": 87.15611271111993, "activation_energy_abs_error": 16.9316342730599, "enthalpy_of_reaction_pred": 79.4170142232033, "enthalpy_of_reaction_ref": 81.88393066235585, "enthalpy_of_reaction_abs_error": 2.4669164391525555 }, "005895": { "activation_energy_pred": 128.57831921378965, "activation_energy_ref": 100.46844183080248, "activation_energy_abs_error": 28.10987738298718, "enthalpy_of_reaction_pred": 69.68834553062334, "enthalpy_of_reaction_ref": 67.37042916379869, "enthalpy_of_reaction_abs_error": 2.3179163668246474 }, "001409": { "activation_energy_pred": 92.67007331023342, "activation_energy_ref": 95.74873259413289, "activation_energy_abs_error": 3.0786592838994693, "enthalpy_of_reaction_pred": 6.395698862732388, "enthalpy_of_reaction_ref": 6.818932291062083, "enthalpy_of_reaction_abs_error": 0.423233428329695 }, "009664": { "activation_energy_pred": 135.66088010225212, "activation_energy_ref": 140.89210117261973, "activation_energy_abs_error": 5.23122107036761, "enthalpy_of_reaction_pred": 14.818203703092877, "enthalpy_of_reaction_ref": 18.005526458466193, "enthalpy_of_reaction_abs_error": 3.187322755373316 }, "010749": { "activation_energy_pred": 94.60679902217817, "activation_energy_ref": 61.266609341459116, "activation_energy_abs_error": 33.34018968071905, "enthalpy_of_reaction_pred": 68.37092164516798, "enthalpy_of_reaction_ref": 50.97132928468636, "enthalpy_of_reaction_abs_error": 17.39959236048162 }, "009456": { "activation_energy_pred": 105.2137503050908, "activation_energy_ref": 95.69710375205614, "activation_energy_abs_error": 9.516646553034661, "enthalpy_of_reaction_pred": 87.55801823333604, "enthalpy_of_reaction_ref": 85.71831235397258, "enthalpy_of_reaction_abs_error": 1.8397058793634642 }, "008584": { "activation_energy_pred": 59.10391431415337, "activation_energy_ref": 48.297002477920614, "activation_energy_abs_error": 10.806911836232757, "enthalpy_of_reaction_pred": 15.79782659225748, "enthalpy_of_reaction_ref": 16.212929747678572, "enthalpy_of_reaction_abs_error": 0.4151031554210931 }, "002882": { "activation_energy_pred": 69.22668416902889, "activation_energy_ref": 55.33926193130901, "activation_energy_abs_error": 13.887422237719875, "enthalpy_of_reaction_pred": 60.151097402587766, "enthalpy_of_reaction_ref": 52.70577475739992, "enthalpy_of_reaction_abs_error": 7.445322645187844 }, "003950": { "activation_energy_pred": 104.13278711700696, "activation_energy_ref": 87.18659994401969, "activation_energy_abs_error": 16.946187172987266, "enthalpy_of_reaction_pred": 1.7115250477509107, "enthalpy_of_reaction_ref": 0.9769762414798606, "enthalpy_of_reaction_abs_error": 0.7345488062710501 }, "004349": { "activation_energy_pred": 57.34734913354623, "activation_energy_ref": 42.314881838537985, "activation_energy_abs_error": 15.032467295008246, "enthalpy_of_reaction_pred": -7.758162880985765, "enthalpy_of_reaction_ref": -5.845991813839646, "enthalpy_of_reaction_abs_error": 1.9121710671461187 }, "003508": { "activation_energy_pred": 97.61322788897087, "activation_energy_ref": 83.98527413402917, "activation_energy_abs_error": 13.6279537549417, "enthalpy_of_reaction_pred": 8.872906168689951, "enthalpy_of_reaction_ref": 6.111908356368076, "enthalpy_of_reaction_abs_error": 2.7609978123218752 }, "010923": { "activation_energy_pred": 131.33702734997496, "activation_energy_ref": 94.24899586199899, "activation_energy_abs_error": 37.08803148797597, "enthalpy_of_reaction_pred": 14.030001378414454, "enthalpy_of_reaction_ref": 16.32222426100634, "enthalpy_of_reaction_abs_error": 2.2922228825918864 }, "007994": { "activation_energy_pred": 116.28236294953967, "activation_energy_ref": 92.68829928489868, "activation_energy_abs_error": 23.594063664641, "enthalpy_of_reaction_pred": 56.1988257462217, "enthalpy_of_reaction_ref": 66.98003049663384, "enthalpy_of_reaction_abs_error": 10.781204750412144 }, "006846": { "activation_energy_pred": 209.16637689073104, "activation_energy_ref": 122.5020472764154, "activation_energy_abs_error": 86.66432961431565, "enthalpy_of_reaction_pred": 185.99322854657657, "enthalpy_of_reaction_ref": 117.13955193394213, "enthalpy_of_reaction_abs_error": 68.85367661263444 }, "009032": { "activation_energy_pred": 91.13870879379101, "activation_energy_ref": 71.00769727292936, "activation_energy_abs_error": 20.131011520861648, "enthalpy_of_reaction_pred": 86.58965537734912, "enthalpy_of_reaction_ref": 67.50076984212501, "enthalpy_of_reaction_abs_error": 19.088885535224108 }, "001851": { "activation_energy_pred": 134.35471625000355, "activation_energy_ref": 112.6806284088525, "activation_energy_abs_error": 21.67408784115105, "enthalpy_of_reaction_pred": 104.07648695094394, "enthalpy_of_reaction_ref": 78.18635858120979, "enthalpy_of_reaction_abs_error": 25.890128369734157 }, "000983": { "activation_energy_pred": 76.72586628622958, "activation_energy_ref": 69.04451914594392, "activation_energy_abs_error": 7.681347140285652, "enthalpy_of_reaction_pred": 9.694888592959614, "enthalpy_of_reaction_ref": 10.057542390888557, "enthalpy_of_reaction_abs_error": 0.36265379792894237 }, "009200": { "activation_energy_pred": 110.3708455147862, "activation_energy_ref": 83.00694491938339, "activation_energy_abs_error": 27.36390059540281, "enthalpy_of_reaction_pred": 51.54843203086057, "enthalpy_of_reaction_ref": 29.387844965152908, "enthalpy_of_reaction_abs_error": 22.16058706570766 }, "006248": { "activation_energy_pred": 142.7321809575078, "activation_energy_ref": 101.26167100583552, "activation_energy_abs_error": 41.470509951672284, "enthalpy_of_reaction_pred": 104.60570851177908, "enthalpy_of_reaction_ref": 68.8919173188624, "enthalpy_of_reaction_abs_error": 35.71379119291669 }, "008114": { "activation_energy_pred": 95.28240101470146, "activation_energy_ref": 98.66799096073373, "activation_energy_abs_error": 3.385589946032269, "enthalpy_of_reaction_pred": 41.4594422756054, "enthalpy_of_reaction_ref": 42.64252228147234, "enthalpy_of_reaction_abs_error": 1.183080005866941 }, "007960": { "activation_energy_pred": 103.63734565579216, "activation_energy_ref": 108.5217313967878, "activation_energy_abs_error": 4.88438574099564, "enthalpy_of_reaction_pred": 26.95651950238971, "enthalpy_of_reaction_ref": 26.999414476333186, "enthalpy_of_reaction_abs_error": 0.042894973943475634 }, "011805": { "activation_energy_pred": 44.905012437549885, "activation_energy_ref": 44.61149727800512, "activation_energy_abs_error": 0.2935151595447678, "enthalpy_of_reaction_pred": -34.207980889012106, "enthalpy_of_reaction_ref": -33.67070772428997, "enthalpy_of_reaction_abs_error": 0.5372731647221372 }, "008928": { "activation_energy_pred": 110.57352611253737, "activation_energy_ref": 95.51591002161149, "activation_energy_abs_error": 15.057616090925876, "enthalpy_of_reaction_pred": 25.988156646402786, "enthalpy_of_reaction_ref": 25.56699821309303, "enthalpy_of_reaction_abs_error": 0.4211584333097562 }, "011039": { "activation_energy_pred": 84.2700885363156, "activation_energy_ref": 59.91520668187877, "activation_energy_abs_error": 24.354881854436826, "enthalpy_of_reaction_pred": 69.67708549741656, "enthalpy_of_reaction_ref": 35.028340172197204, "enthalpy_of_reaction_abs_error": 34.64874532521935 }, "000379": { "activation_energy_pred": 93.95371709606843, "activation_energy_ref": 59.159038717043586, "activation_energy_abs_error": 34.794678379024845, "enthalpy_of_reaction_pred": 18.84929559190641, "enthalpy_of_reaction_ref": 18.547921531600878, "enthalpy_of_reaction_abs_error": 0.30137406030553393 }, "005439": { "activation_energy_pred": 108.68184053344885, "activation_energy_ref": 83.03318912163377, "activation_energy_abs_error": 25.64865141181508, "enthalpy_of_reaction_pred": 96.34084413637174, "enthalpy_of_reaction_ref": 22.546448149485514, "enthalpy_of_reaction_abs_error": 73.79439598688623 }, "000977": { "activation_energy_pred": 87.0287966725009, "activation_energy_ref": 63.7621251338569, "activation_energy_abs_error": 23.266671538644005, "enthalpy_of_reaction_pred": 12.90399805753259, "enthalpy_of_reaction_ref": 15.161739030125318, "enthalpy_of_reaction_abs_error": 2.257740972592728 }, "001099": { "activation_energy_pred": 124.45714705929277, "activation_energy_ref": 107.74752429226646, "activation_energy_abs_error": 16.709622767026303, "enthalpy_of_reaction_pred": 29.86160807032138, "enthalpy_of_reaction_ref": 31.8017142478202, "enthalpy_of_reaction_abs_error": 1.9401061774988193 }, "008326": { "activation_energy_pred": 113.29845414913143, "activation_energy_ref": 95.58731884008739, "activation_energy_abs_error": 17.71113530904404, "enthalpy_of_reaction_pred": 101.97086074086837, "enthalpy_of_reaction_ref": 77.37148509919643, "enthalpy_of_reaction_abs_error": 24.59937564167194 }, "005861": { "activation_energy_pred": 117.50970656931167, "activation_energy_ref": 101.38959658853128, "activation_energy_abs_error": 16.1201099807804, "enthalpy_of_reaction_pred": 77.86312964037643, "enthalpy_of_reaction_ref": 75.0980637895409, "enthalpy_of_reaction_abs_error": 2.7650658508355264 }, "002278": { "activation_energy_pred": 128.20673811787856, "activation_energy_ref": 97.70209371228702, "activation_energy_abs_error": 30.504644405591534, "enthalpy_of_reaction_pred": 98.79553137591574, "enthalpy_of_reaction_ref": 88.07427217802615, "enthalpy_of_reaction_abs_error": 10.721259197889594 }, "009690": { "activation_energy_pred": 104.98854964089696, "activation_energy_ref": 105.49137461555074, "activation_energy_abs_error": 0.5028249746537767, "enthalpy_of_reaction_pred": 40.44603928682045, "enthalpy_of_reaction_ref": 39.35625189755228, "enthalpy_of_reaction_abs_error": 1.0897873892681673 }, "008742": { "activation_energy_pred": 57.989171026449185, "activation_energy_ref": 44.43230668315664, "activation_energy_abs_error": 13.556864343292546, "enthalpy_of_reaction_pred": 21.59674369491404, "enthalpy_of_reaction_ref": 20.47809492048691, "enthalpy_of_reaction_abs_error": 1.118648774427129 }, "003198": { "activation_energy_pred": 82.28832269151462, "activation_energy_ref": 46.54519758376409, "activation_energy_abs_error": 35.74312510775053, "enthalpy_of_reaction_pred": 50.12966784654418, "enthalpy_of_reaction_ref": 9.072973159549292, "enthalpy_of_reaction_abs_error": 41.05669468699489 }, "008570": { "activation_energy_pred": 120.44857523686369, "activation_energy_ref": 133.77738941524876, "activation_energy_abs_error": 13.328814178385073, "enthalpy_of_reaction_pred": 102.70276289945468, "enthalpy_of_reaction_ref": 112.25368365406757, "enthalpy_of_reaction_abs_error": 9.55092075461289 }, "002876": { "activation_energy_pred": 114.00783624130418, "activation_energy_ref": 101.38324067078065, "activation_energy_abs_error": 12.624595570523525, "enthalpy_of_reaction_pred": 44.97257263681968, "enthalpy_of_reaction_ref": 31.991962939704536, "enthalpy_of_reaction_abs_error": 12.980609697115142 }, "007538": { "activation_energy_pred": 118.16278849545051, "activation_energy_ref": 109.55196681272355, "activation_energy_abs_error": 8.610821682726964, "enthalpy_of_reaction_pred": 32.383855509135174, "enthalpy_of_reaction_ref": 30.485032564698486, "enthalpy_of_reaction_abs_error": 1.898822944436688 }, "003705": { "activation_energy_pred": 66.07387487051892, "activation_energy_ref": 54.1680971798196, "activation_energy_abs_error": 11.905777690699324, "enthalpy_of_reaction_pred": 14.1876418433676, "enthalpy_of_reaction_ref": 7.365153791324701, "enthalpy_of_reaction_abs_error": 6.8224880520429 }, "010312": { "activation_energy_pred": 110.10060471779434, "activation_energy_ref": 112.31681066559395, "activation_energy_abs_error": 2.216205947799608, "enthalpy_of_reaction_pred": 89.74246467588819, "enthalpy_of_reaction_ref": 95.6732405089715, "enthalpy_of_reaction_abs_error": 5.930775833083317 }, "006277": { "activation_energy_pred": 98.23252971546026, "activation_energy_ref": 67.78817506929045, "activation_energy_abs_error": 30.444354646169813, "enthalpy_of_reaction_pred": -7.94958344558836, "enthalpy_of_reaction_ref": -7.005220770806773, "enthalpy_of_reaction_abs_error": 0.944362674781587 }, "004520": { "activation_energy_pred": 98.52529057892389, "activation_energy_ref": 62.456415704480605, "activation_energy_abs_error": 36.06887487444328, "enthalpy_of_reaction_pred": 77.96446993923746, "enthalpy_of_reaction_ref": 34.95391748851398, "enthalpy_of_reaction_abs_error": 43.01055245072348 }, "001052": { "activation_energy_pred": 124.53596729174023, "activation_energy_ref": 122.41313916465151, "activation_energy_abs_error": 2.1228281270887237, "enthalpy_of_reaction_pred": 63.70926789662917, "enthalpy_of_reaction_ref": 54.76039632264292, "enthalpy_of_reaction_abs_error": 8.948871573986253 }, "000180": { "activation_energy_pred": 88.9993024840951, "activation_energy_ref": 82.10256737979944, "activation_energy_abs_error": 6.896735104295658, "enthalpy_of_reaction_pred": 19.738838215416763, "enthalpy_of_reaction_ref": 18.75347091196454, "enthalpy_of_reaction_abs_error": 0.9853673034522217 }, "004712": { "activation_energy_pred": 132.6657112686662, "activation_energy_ref": 109.81868418282829, "activation_energy_abs_error": 22.847027085837908, "enthalpy_of_reaction_pred": 95.90170284121996, "enthalpy_of_reaction_ref": 61.87198320843163, "enthalpy_of_reaction_abs_error": 34.02971963278833 }, "001260": { "activation_energy_pred": 123.71398486749968, "activation_energy_ref": 106.06305561753106, "activation_energy_abs_error": 17.650929249968613, "enthalpy_of_reaction_pred": 107.31937651516637, "enthalpy_of_reaction_ref": 104.64063639557571, "enthalpy_of_reaction_abs_error": 2.678740119590657 }, "003537": { "activation_energy_pred": 107.90489824203542, "activation_energy_ref": 72.15017047253787, "activation_energy_abs_error": 35.75472776949755, "enthalpy_of_reaction_pred": 82.98644475045148, "enthalpy_of_reaction_ref": 60.986839774792315, "enthalpy_of_reaction_abs_error": 21.999604975659167 }, "006879": { "activation_energy_pred": 110.7987267767312, "activation_energy_ref": 80.65431899030227, "activation_energy_abs_error": 30.14440778642893, "enthalpy_of_reaction_pred": 96.97140599606792, "enthalpy_of_reaction_ref": 45.37450748041738, "enthalpy_of_reaction_abs_error": 51.59689851565054 }, "010120": { "activation_energy_pred": 131.33702734997496, "activation_energy_ref": 105.18353046421544, "activation_energy_abs_error": 26.153496885759523, "enthalpy_of_reaction_pred": 78.66259199820342, "enthalpy_of_reaction_ref": 44.13209825512604, "enthalpy_of_reaction_abs_error": 34.530493743077386 }, "007197": { "activation_energy_pred": 110.95636724168435, "activation_energy_ref": 91.8391632848361, "activation_energy_abs_error": 19.117203956848243, "enthalpy_of_reaction_pred": 53.958079137606546, "enthalpy_of_reaction_ref": 49.37653585203225, "enthalpy_of_reaction_abs_error": 4.581543285574298 }, "006045": { "activation_energy_pred": 132.6657112686371, "activation_energy_ref": 104.25715244337334, "activation_energy_abs_error": 28.408558825263754, "enthalpy_of_reaction_pred": 87.62557843257673, "enthalpy_of_reaction_ref": 54.76333375714603, "enthalpy_of_reaction_abs_error": 32.8622446754307 }, "009831": { "activation_energy_pred": 125.14400908502284, "activation_energy_ref": 106.18131385240122, "activation_energy_abs_error": 18.962695232621627, "enthalpy_of_reaction_pred": 99.62877383339219, "enthalpy_of_reaction_ref": 89.98050984641304, "enthalpy_of_reaction_abs_error": 9.648263986979146 }, "004376": { "activation_energy_pred": 77.06366728252033, "activation_energy_ref": 56.98216155622504, "activation_energy_abs_error": 20.08150572629529, "enthalpy_of_reaction_pred": -6.069157899648417, "enthalpy_of_reaction_ref": -4.663594517682213, "enthalpy_of_reaction_abs_error": 1.4055633819662035 }, "001604": { "activation_energy_pred": 89.99018540649558, "activation_energy_ref": 59.27915048931027, "activation_energy_abs_error": 30.711034917185316, "enthalpy_of_reaction_pred": 19.23213672102429, "enthalpy_of_reaction_ref": 18.332087020360632, "enthalpy_of_reaction_abs_error": 0.9000497006636579 }, "002081": { "activation_energy_pred": 101.7118799770833, "activation_energy_ref": 89.82263769290876, "activation_energy_abs_error": 11.889242284174543, "enthalpy_of_reaction_pred": 40.46855935323401, "enthalpy_of_reaction_ref": 1.747424062457867, "enthalpy_of_reaction_abs_error": 38.72113529077615 }, "009469": { "activation_energy_pred": 96.00304314008099, "activation_energy_ref": 73.49923647515243, "activation_energy_abs_error": 22.50380666492856, "enthalpy_of_reaction_pred": 0.3603210626752116, "enthalpy_of_reaction_ref": 3.560673740779748, "enthalpy_of_reaction_abs_error": 3.2003526781045366 }, "003153": { "activation_energy_pred": 116.66520407862845, "activation_energy_ref": 105.9683992053906, "activation_energy_abs_error": 10.696804873237852, "enthalpy_of_reaction_pred": 14.7393834705872, "enthalpy_of_reaction_ref": 16.994591727183433, "enthalpy_of_reaction_abs_error": 2.2552082565962337 }, "006421": { "activation_energy_pred": 115.75314138873364, "activation_energy_ref": 121.11980610413593, "activation_energy_abs_error": 5.366664715402294, "enthalpy_of_reaction_pred": 63.34894683395396, "enthalpy_of_reaction_ref": 60.469005547027336, "enthalpy_of_reaction_abs_error": 2.8799412869266234 }, "011496": { "activation_energy_pred": 127.9364973208576, "activation_energy_ref": 129.1140593927994, "activation_energy_abs_error": 1.177562071941793, "enthalpy_of_reaction_pred": 71.81649180711247, "enthalpy_of_reaction_ref": 93.53455319686327, "enthalpy_of_reaction_abs_error": 21.7180613897508 }, "010544": { "activation_energy_pred": 95.84540267515695, "activation_energy_ref": 99.62988633030909, "activation_energy_abs_error": 3.784483655152144, "enthalpy_of_reaction_pred": 97.62448792217765, "enthalpy_of_reaction_ref": 90.20835018221987, "enthalpy_of_reaction_abs_error": 7.416137739957776 }, "003361": { "activation_energy_pred": 76.07278436014894, "activation_energy_ref": 72.44678797762026, "activation_energy_abs_error": 3.625996382528683, "enthalpy_of_reaction_pred": 32.56401604050188, "enthalpy_of_reaction_ref": 36.021824869530974, "enthalpy_of_reaction_abs_error": 3.4578088290290907 }, "008789": { "activation_energy_pred": 95.48508161248174, "activation_energy_ref": 98.89763306436362, "activation_energy_abs_error": 3.412551451881882, "enthalpy_of_reaction_pred": 9.210707164980704, "enthalpy_of_reaction_ref": 7.818956076196628, "enthalpy_of_reaction_abs_error": 1.3917510887840763 }, "006613": { "activation_energy_pred": 70.12748682577512, "activation_energy_ref": 64.62570426799357, "activation_energy_abs_error": 5.501782557781553, "enthalpy_of_reaction_pred": 60.01597700404818, "enthalpy_of_reaction_ref": 56.8263990895357, "enthalpy_of_reaction_abs_error": 3.1895779145124834 }, "010776": { "activation_energy_pred": 66.23151533544296, "activation_energy_ref": 55.315748461929616, "activation_energy_abs_error": 10.915766873513348, "enthalpy_of_reaction_pred": 21.32650289789308, "enthalpy_of_reaction_ref": 11.921312102145748, "enthalpy_of_reaction_abs_error": 9.40519079574733 }, "004144": { "activation_energy_pred": 93.64969619939802, "activation_energy_ref": 70.89787966769654, "activation_energy_abs_error": 22.75181653170148, "enthalpy_of_reaction_pred": 70.29638732390595, "enthalpy_of_reaction_ref": 67.97978125241934, "enthalpy_of_reaction_abs_error": 2.3166060714866035 }, "005096": { "activation_energy_pred": 83.78590710830758, "activation_energy_ref": 110.69314834687975, "activation_energy_abs_error": 26.90724123857217, "enthalpy_of_reaction_pred": 38.76829433863168, "enthalpy_of_reaction_ref": 33.74146813724656, "enthalpy_of_reaction_abs_error": 5.02682620138512 }, "004978": { "activation_energy_pred": 100.28185575953103, "activation_energy_ref": 88.34127393536619, "activation_energy_abs_error": 11.940581824164838, "enthalpy_of_reaction_pred": 73.23525599145796, "enthalpy_of_reaction_ref": 49.8301887268899, "enthalpy_of_reaction_abs_error": 23.40506726456806 }, "001436": { "activation_energy_pred": 68.16824104738771, "activation_energy_ref": 50.00052623011288, "activation_energy_abs_error": 18.167714817274828, "enthalpy_of_reaction_pred": 4.504013283585664, "enthalpy_of_reaction_ref": 4.916103002993623, "enthalpy_of_reaction_abs_error": 0.4120897194079589 }, "004382": { "activation_energy_pred": 108.47915993566858, "activation_energy_ref": 86.46084020868875, "activation_energy_abs_error": 22.018319726979826, "enthalpy_of_reaction_pred": 79.06795319370576, "enthalpy_of_reaction_ref": 52.881883465044666, "enthalpy_of_reaction_abs_error": 26.186069728661096 }, "005250": { "activation_energy_pred": 115.13383956218604, "activation_energy_ref": 107.0327530631912, "activation_energy_abs_error": 8.101086498994846, "enthalpy_of_reaction_pred": 7.5329622168210335, "enthalpy_of_reaction_ref": 7.815792989305919, "enthalpy_of_reaction_abs_error": 0.28283077248488553 }, "000722": { "activation_energy_pred": 144.68016670265933, "activation_energy_ref": 111.37684254691703, "activation_energy_abs_error": 33.3033241557423, "enthalpy_of_reaction_pred": -10.944752279174281, "enthalpy_of_reaction_ref": -15.513263988803374, "enthalpy_of_reaction_abs_error": 4.568511709629092 }, "002075": { "activation_energy_pred": 53.57523800851777, "activation_energy_ref": 52.85748727811733, "activation_energy_abs_error": 0.7177507304004394, "enthalpy_of_reaction_pred": 51.00795043684775, "enthalpy_of_reaction_ref": 52.545411328581395, "enthalpy_of_reaction_abs_error": 1.5374608917336445 }, "002849": { "activation_energy_pred": 68.56234220971237, "activation_energy_ref": 70.71537946246099, "activation_energy_abs_error": 2.153037252748618, "enthalpy_of_reaction_pred": 56.33394614473218, "enthalpy_of_reaction_ref": 43.54330682742875, "enthalpy_of_reaction_abs_error": 12.79063931730343 }, "011462": { "activation_energy_pred": 90.98106832886697, "activation_energy_ref": 99.42165403335821, "activation_energy_abs_error": 8.440585704491241, "enthalpy_of_reaction_pred": 52.269074156240094, "enthalpy_of_reaction_ref": 52.86624787483015, "enthalpy_of_reaction_abs_error": 0.5971737185900565 }, "007507": { "activation_energy_pred": 76.41058535641059, "activation_energy_ref": 71.32541271264199, "activation_energy_abs_error": 5.085172643768601, "enthalpy_of_reaction_pred": 14.705603370966855, "enthalpy_of_reaction_ref": 17.96096029796172, "enthalpy_of_reaction_abs_error": 3.255356926994864 }, "002247": { "activation_energy_pred": 113.6249951122154, "activation_energy_ref": 95.87528474695864, "activation_energy_abs_error": 17.74971036525676, "enthalpy_of_reaction_pred": 18.759215326223057, "enthalpy_of_reaction_ref": 21.44146167425788, "enthalpy_of_reaction_abs_error": 2.6822463480348233 }, "003395": { "activation_energy_pred": 74.04597838249174, "activation_energy_ref": 58.27216454956215, "activation_energy_abs_error": 15.77381383292959, "enthalpy_of_reaction_pred": 55.61330401932355, "enthalpy_of_reaction_ref": 46.30994799284963, "enthalpy_of_reaction_abs_error": 9.30335602647392 }, "011650": { "activation_energy_pred": 93.99875722886645, "activation_energy_ref": 88.57026286458131, "activation_energy_abs_error": 5.428494364285143, "enthalpy_of_reaction_pred": 105.8217920983443, "enthalpy_of_reaction_ref": 71.95630663595512, "enthalpy_of_reaction_abs_error": 33.86548546238919 }, "007735": { "activation_energy_pred": 89.81002487512887, "activation_energy_ref": 68.59712555236183, "activation_energy_abs_error": 21.212899322767043, "enthalpy_of_reaction_pred": 5.449856073159026, "enthalpy_of_reaction_ref": 8.107200973754516, "enthalpy_of_reaction_abs_error": 2.65734490059549 }, "010782": { "activation_energy_pred": 112.30757122676005, "activation_energy_ref": 77.16223002455081, "activation_energy_abs_error": 35.14534120220924, "enthalpy_of_reaction_pred": 87.26525736990152, "enthalpy_of_reaction_ref": 65.08997341050417, "enthalpy_of_reaction_abs_error": 22.175283959397348 }, "005062": { "activation_energy_pred": 87.72691873146687, "activation_energy_ref": 109.828876065847, "activation_energy_abs_error": 22.10195733438013, "enthalpy_of_reaction_pred": 2.7361880698008463, "enthalpy_of_reaction_ref": 3.170352947578067, "enthalpy_of_reaction_abs_error": 0.4341648777772207 }, "000510": { "activation_energy_pred": 170.1954019543191, "activation_energy_ref": 150.84234321242548, "activation_energy_abs_error": 19.35305874189362, "enthalpy_of_reaction_pred": 77.6942291422165, "enthalpy_of_reaction_ref": 80.87210800527828, "enthalpy_of_reaction_abs_error": 3.1778788630617782 }, "008319": { "activation_energy_pred": 102.03842094013817, "activation_energy_ref": 87.7630916845228, "activation_energy_abs_error": 14.275329255615361, "enthalpy_of_reaction_pred": 39.00475503603229, "enthalpy_of_reaction_ref": 38.329142043483444, "enthalpy_of_reaction_abs_error": 0.6756129925488494 }, "002623": { "activation_energy_pred": 67.47011898845085, "activation_energy_ref": 64.07124695714447, "activation_energy_abs_error": 3.3988720313063823, "enthalpy_of_reaction_pred": 8.219824242580216, "enthalpy_of_reaction_ref": 11.27793030149769, "enthalpy_of_reaction_abs_error": 3.058106058917474 }, "007351": { "activation_energy_pred": 100.28185575953103, "activation_energy_ref": 81.09460352934548, "activation_energy_abs_error": 19.18725223018555, "enthalpy_of_reaction_pred": 10.516871017229278, "enthalpy_of_reaction_ref": 8.745836167421658, "enthalpy_of_reaction_abs_error": 1.77103484980762 }, "011234": { "activation_energy_pred": 107.64591747822124, "activation_energy_ref": 92.99663690963644, "activation_energy_abs_error": 14.6492805685848, "enthalpy_of_reaction_pred": 109.58264319016598, "enthalpy_of_reaction_ref": 69.1441725413606, "enthalpy_of_reaction_abs_error": 40.43847064880538 }, "006283": { "activation_energy_pred": 103.88506638639956, "activation_energy_ref": 84.88678119436372, "activation_energy_abs_error": 18.998285192035837, "enthalpy_of_reaction_pred": 2.8375283686618786, "enthalpy_of_reaction_ref": 5.5968396882817615, "enthalpy_of_reaction_abs_error": 2.759311319619883 }, "005406": { "activation_energy_pred": 117.53222663572524, "activation_energy_ref": 112.79613193997648, "activation_energy_abs_error": 4.736094695748761, "enthalpy_of_reaction_pred": 34.11790062332875, "enthalpy_of_reaction_ref": 36.05363809270784, "enthalpy_of_reaction_abs_error": 1.9357374693790916 }, "000948": { "activation_energy_pred": 105.65289160021348, "activation_energy_ref": 94.73365673984517, "activation_energy_abs_error": 10.919234860368306, "enthalpy_of_reaction_pred": 88.12101989377697, "enthalpy_of_reaction_ref": 90.4078470456152, "enthalpy_of_reaction_abs_error": 2.2868271518382244 }, "000174": { "activation_energy_pred": 103.77246605433174, "activation_energy_ref": 78.41050294911838, "activation_energy_abs_error": 25.361963105213363, "enthalpy_of_reaction_pred": 46.16613615700044, "enthalpy_of_reaction_ref": 9.283959219028475, "enthalpy_of_reaction_abs_error": 36.88217693797196 }, "005634": { "activation_energy_pred": 109.1435018950142, "activation_energy_ref": 109.78102947419393, "activation_energy_abs_error": 0.6375275791797321, "enthalpy_of_reaction_pred": 22.925427613576176, "enthalpy_of_reaction_ref": 14.749271796812536, "enthalpy_of_reaction_abs_error": 8.17615581676364 }, "001294": { "activation_energy_pred": 89.74246467585908, "activation_energy_ref": 88.35981765546603, "activation_energy_abs_error": 1.3826470203930512, "enthalpy_of_reaction_pred": 42.607965662900824, "enthalpy_of_reaction_ref": 42.28942152103991, "enthalpy_of_reaction_abs_error": 0.3185441418609116 }, "000346": { "activation_energy_pred": 93.8523767971783, "activation_energy_ref": 89.92227119626477, "activation_energy_abs_error": 3.930105600913521, "enthalpy_of_reaction_pred": 15.842866725113709, "enthalpy_of_reaction_ref": 12.601327402575407, "enthalpy_of_reaction_abs_error": 3.2415393225383013 }, "002411": { "activation_energy_pred": 95.76658244268037, "activation_energy_ref": 83.75520218635211, "activation_energy_abs_error": 12.011380256328266, "enthalpy_of_reaction_pred": -7.262721419829177, "enthalpy_of_reaction_ref": -9.032472632767167, "enthalpy_of_reaction_abs_error": 1.7697512129379902 }, "008917": { "activation_energy_pred": 120.36975500441622, "activation_energy_ref": 105.71516136583523, "activation_energy_abs_error": 14.654593638580991, "enthalpy_of_reaction_pred": 56.48032657644944, "enthalpy_of_reaction_ref": 54.98334528502892, "enthalpy_of_reaction_abs_error": 1.496981291420525 }, "007163": { "activation_energy_pred": 107.10543588417931, "activation_energy_ref": 93.89153893096955, "activation_energy_abs_error": 13.213896953209769, "enthalpy_of_reaction_pred": 25.6728757165547, "enthalpy_of_reaction_ref": 25.403456323459977, "enthalpy_of_reaction_abs_error": 0.2694193930947222 }, "011006": { "activation_energy_pred": 104.67326871104888, "activation_energy_ref": 115.41237051063217, "activation_energy_abs_error": 10.739101799583295, "enthalpy_of_reaction_pred": 19.5924577836995, "enthalpy_of_reaction_ref": 21.097640962922014, "enthalpy_of_reaction_abs_error": 1.505183179222513 }, "002640": { "activation_energy_pred": 83.95480760643841, "activation_energy_ref": 76.67632322665304, "activation_energy_abs_error": 7.278484379785368, "enthalpy_of_reaction_pred": 42.044964002474444, "enthalpy_of_reaction_ref": 47.41067141990061, "enthalpy_of_reaction_abs_error": 5.365707417426165 }, "003792": { "activation_energy_pred": 39.25247576663969, "activation_energy_ref": 42.507131281570764, "activation_energy_abs_error": 3.2546555149310734, "enthalpy_of_reaction_pred": -29.017105579638155, "enthalpy_of_reaction_ref": -28.137281568313483, "enthalpy_of_reaction_abs_error": 0.879824011324672 }, "011257": { "activation_energy_pred": 98.57033071175101, "activation_energy_ref": 103.17700561595848, "activation_energy_abs_error": 4.606674904207466, "enthalpy_of_reaction_pred": 41.68464293977013, "enthalpy_of_reaction_ref": 42.813901826913934, "enthalpy_of_reaction_abs_error": 1.1292588871438056 }, "007332": { "activation_energy_pred": 101.31777881475864, "activation_energy_ref": 96.58730999476393, "activation_energy_abs_error": 4.730468819994712, "enthalpy_of_reaction_pred": 105.01106970731053, "enthalpy_of_reaction_ref": 77.5197068475536, "enthalpy_of_reaction_abs_error": 27.49136285975692 }, "010385": { "activation_energy_pred": 88.0759797609353, "activation_energy_ref": 84.57280364018516, "activation_energy_abs_error": 3.5031761207501404, "enthalpy_of_reaction_pred": 96.83628559755743, "enthalpy_of_reaction_ref": 64.97198117681546, "enthalpy_of_reaction_abs_error": 31.864304420741973 }, "005465": { "activation_energy_pred": 128.49949898131308, "activation_energy_ref": 115.81542096062913, "activation_energy_abs_error": 12.684078020683955, "enthalpy_of_reaction_pred": 24.164031266554957, "enthalpy_of_reaction_ref": 26.48824759927811, "enthalpy_of_reaction_abs_error": 2.3242163327231538 }, "000117": { "activation_energy_pred": 135.90860083283042, "activation_energy_ref": 98.26068731443956, "activation_energy_abs_error": 37.64791351839085, "enthalpy_of_reaction_pred": 105.23627037147526, "enthalpy_of_reaction_ref": 81.87927278518328, "enthalpy_of_reaction_abs_error": 23.356997586291982 }, "004785": { "activation_energy_pred": 58.867453616752755, "activation_energy_ref": 63.90991113972268, "activation_energy_abs_error": 5.042457522969926, "enthalpy_of_reaction_pred": 18.241253798623802, "enthalpy_of_reaction_ref": 13.646330312156351, "enthalpy_of_reaction_abs_error": 4.594923486467451 }, "005657": { "activation_energy_pred": 95.39500134679838, "activation_energy_ref": 85.42258453177055, "activation_energy_abs_error": 9.972416815027827, "enthalpy_of_reaction_pred": 75.35214223474031, "enthalpy_of_reaction_ref": 52.597989341506036, "enthalpy_of_reaction_abs_error": 22.754152893234277 }, "000325": { "activation_energy_pred": 89.1231628493988, "activation_energy_ref": 72.81158049419173, "activation_energy_abs_error": 16.311582355207065, "enthalpy_of_reaction_pred": 76.7709064190858, "enthalpy_of_reaction_ref": 59.54120358166983, "enthalpy_of_reaction_abs_error": 17.22970283741597 }, "002472": { "activation_energy_pred": 61.029379992891336, "activation_energy_ref": 42.570206335309194, "activation_energy_abs_error": 18.45917365758214, "enthalpy_of_reaction_pred": -29.703967605368234, "enthalpy_of_reaction_ref": -28.480975020764163, "enthalpy_of_reaction_abs_error": 1.2229925846040715 }, "011859": { "activation_energy_pred": 106.79015495433123, "activation_energy_ref": 73.71531458559912, "activation_energy_abs_error": 33.07484036873211, "enthalpy_of_reaction_pred": 79.65347492060391, "enthalpy_of_reaction_ref": 64.2576128715591, "enthalpy_of_reaction_abs_error": 15.395862049044808 }, "008148": { "activation_energy_pred": 106.10329292860115, "activation_energy_ref": 91.3614355706668, "activation_energy_abs_error": 14.74185735793435, "enthalpy_of_reaction_pred": -36.741488361003576, "enthalpy_of_reaction_ref": -33.54014459380414, "enthalpy_of_reaction_abs_error": 3.2013437671994325 }, "011065": { "activation_energy_pred": 76.41058535641059, "activation_energy_ref": 65.11079291903297, "activation_energy_abs_error": 11.299792437377619, "enthalpy_of_reaction_pred": -30.85249099272187, "enthalpy_of_reaction_ref": -30.69680784275988, "enthalpy_of_reaction_abs_error": 0.1556831499619875 }, "008974": { "activation_energy_pred": 97.15156652743462, "activation_energy_ref": 87.53300417459104, "activation_energy_abs_error": 9.618562352843583, "enthalpy_of_reaction_pred": 30.33452946509351, "enthalpy_of_reaction_ref": 31.092149088159204, "enthalpy_of_reaction_abs_error": 0.7576196230656933 }, "007100": { "activation_energy_pred": 98.8180514423293, "activation_energy_ref": 88.47896268666955, "activation_energy_abs_error": 10.339088755659759, "enthalpy_of_reaction_pred": 107.30811648193048, "enthalpy_of_reaction_ref": 71.36473170176032, "enthalpy_of_reaction_abs_error": 35.94338478017016 }, "005233": { "activation_energy_pred": 125.25660941711976, "activation_energy_ref": 117.27741808211431, "activation_energy_abs_error": 7.979191335005453, "enthalpy_of_reaction_pred": 85.98161358406651, "enthalpy_of_reaction_ref": 81.41237349962466, "enthalpy_of_reaction_abs_error": 4.569240084441844 }, "001693": { "activation_energy_pred": 112.35261135958717, "activation_energy_ref": 75.79135072659119, "activation_energy_abs_error": 36.56126063299598, "enthalpy_of_reaction_pred": -4.4026729847246315, "enthalpy_of_reaction_ref": -5.658133681979962, "enthalpy_of_reaction_abs_error": 1.2554606972553302 }, "000741": { "activation_energy_pred": 121.95741968686343, "activation_energy_ref": 120.6479449130129, "activation_energy_abs_error": 1.3094747738505248, "enthalpy_of_reaction_pred": 89.49474394525168, "enthalpy_of_reaction_ref": 67.92730558625772, "enthalpy_of_reaction_abs_error": 21.567438358993968 }, "002016": { "activation_energy_pred": 94.35907829157077, "activation_energy_ref": 85.32412026671227, "activation_energy_abs_error": 9.034958024858497, "enthalpy_of_reaction_pred": -10.629471349326195, "enthalpy_of_reaction_ref": -9.447318628896028, "enthalpy_of_reaction_abs_error": 1.1821527204301674 }, "007564": { "activation_energy_pred": 131.7423885455064, "activation_energy_ref": 133.08297816946288, "activation_energy_abs_error": 1.3405896239564754, "enthalpy_of_reaction_pred": 67.28995845708414, "enthalpy_of_reaction_ref": 70.4965369219426, "enthalpy_of_reaction_abs_error": 3.2065784648584668 }, "011401": { "activation_energy_pred": 94.85451975278556, "activation_energy_ref": 72.06542268561316, "activation_energy_abs_error": 22.789097067172406, "enthalpy_of_reaction_pred": 92.60251311096363, "enthalpy_of_reaction_ref": 68.20772770003532, "enthalpy_of_reaction_abs_error": 24.394785410928307 }, "002224": { "activation_energy_pred": 146.21153121910174, "activation_energy_ref": 122.63131158781471, "activation_energy_abs_error": 23.580219631287036, "enthalpy_of_reaction_pred": 36.27982699946733, "enthalpy_of_reaction_ref": 38.01350347176776, "enthalpy_of_reaction_abs_error": 1.7336764723004308 }, "007756": { "activation_energy_pred": 74.72158037504414, "activation_energy_ref": 73.2361211348034, "activation_energy_abs_error": 1.4854592402407434, "enthalpy_of_reaction_pred": 3.3780099627038, "enthalpy_of_reaction_ref": 3.2560505327710416, "enthalpy_of_reaction_abs_error": 0.12195942993275821 }, "011633": { "activation_energy_pred": 79.09047326014843, "activation_energy_ref": 63.56263843612396, "activation_energy_abs_error": 15.527834824024467, "enthalpy_of_reaction_pred": 28.172603088984033, "enthalpy_of_reaction_ref": -4.162164516485063, "enthalpy_of_reaction_abs_error": 32.3347676054691 }, "006684": { "activation_energy_pred": 93.2330749706889, "activation_energy_ref": 75.76635275807348, "activation_energy_abs_error": 17.466722212615423, "enthalpy_of_reaction_pred": 9.143146965740016, "enthalpy_of_reaction_ref": 10.267091139918193, "enthalpy_of_reaction_abs_error": 1.1239441741781775 }, "005001": { "activation_energy_pred": 53.45137764321407, "activation_energy_ref": 67.30147189920535, "activation_energy_abs_error": 13.85009425599128, "enthalpy_of_reaction_pred": -43.2385275226261, "enthalpy_of_reaction_ref": -31.690726776694646, "enthalpy_of_reaction_abs_error": 11.547800745931454 }, "000573": { "activation_energy_pred": 77.90816977320355, "activation_energy_ref": 65.27535131125478, "activation_energy_abs_error": 12.632818461948773, "enthalpy_of_reaction_pred": 74.9918211720651, "enthalpy_of_reaction_ref": 55.46301852946635, "enthalpy_of_reaction_abs_error": 19.528802642598748 }, "004315": { "activation_energy_pred": 92.72637347623822, "activation_energy_ref": 68.37072334275581, "activation_energy_abs_error": 24.355650133482413, "enthalpy_of_reaction_pred": 84.078667971713, "enthalpy_of_reaction_ref": 62.39141005516285, "enthalpy_of_reaction_abs_error": 21.687257916550152 }, "001667": { "activation_energy_pred": 153.04637137698592, "activation_energy_ref": 126.90771815320477, "activation_energy_abs_error": 26.138653223781148, "enthalpy_of_reaction_pred": -24.569392462057294, "enthalpy_of_reaction_ref": -25.817423743545078, "enthalpy_of_reaction_abs_error": 1.2480312814877834 }, "003130": { "activation_energy_pred": 115.06627936297446, "activation_energy_ref": 100.22823686047923, "activation_energy_abs_error": 14.838042502495227, "enthalpy_of_reaction_pred": 24.738292960217223, "enthalpy_of_reaction_ref": 23.03820063715102, "enthalpy_of_reaction_abs_error": 1.700092323066201 }, "010527": { "activation_energy_pred": 131.76490861191996, "activation_energy_ref": 103.49882973649073, "activation_energy_abs_error": 28.26607887542923, "enthalpy_of_reaction_pred": 51.00795043684775, "enthalpy_of_reaction_ref": 51.14309066961869, "enthalpy_of_reaction_abs_error": 0.13514023277093656 }, "007590": { "activation_energy_pred": 89.08938274974935, "activation_energy_ref": 62.78294074931182, "activation_energy_abs_error": 26.306442000437528, "enthalpy_of_reaction_pred": -17.948492935160175, "enthalpy_of_reaction_ref": -18.139434904500376, "enthalpy_of_reaction_abs_error": 0.19094196934020147 }, "006442": { "activation_energy_pred": 98.93065177445533, "activation_energy_ref": 88.31025589225465, "activation_energy_abs_error": 10.620395882200683, "enthalpy_of_reaction_pred": -9.908829223917564, "enthalpy_of_reaction_ref": -7.531315156433266, "enthalpy_of_reaction_abs_error": 2.3775140674842987 }, "003302": { "activation_energy_pred": 78.75267226385768, "activation_energy_ref": 82.18159761434072, "activation_energy_abs_error": 3.4289253504830413, "enthalpy_of_reaction_pred": 19.502377518016146, "enthalpy_of_reaction_ref": 18.60829314912553, "enthalpy_of_reaction_abs_error": 0.894084368890617 }, "009638": { "activation_energy_pred": 74.60898004297633, "activation_energy_ref": 69.96532092965208, "activation_energy_abs_error": 4.643659113324247, "enthalpy_of_reaction_pred": 2.8375283686909825, "enthalpy_of_reaction_ref": 6.195278885541484, "enthalpy_of_reaction_abs_error": 3.3577505168505013 }, "010715": { "activation_energy_pred": 78.07707027133438, "activation_energy_ref": 74.72232844945393, "activation_energy_abs_error": 3.3547418218804523, "enthalpy_of_reaction_pred": 74.81166064069839, "enthalpy_of_reaction_ref": 66.77937424671836, "enthalpy_of_reaction_abs_error": 8.03228639398003 }, "006670": { "activation_energy_pred": 45.918415426363936, "activation_energy_ref": 37.738842647813726, "activation_energy_abs_error": 8.17957277855021, "enthalpy_of_reaction_pred": -25.132394122541882, "enthalpy_of_reaction_ref": -23.060150164732477, "enthalpy_of_reaction_abs_error": 2.0722439578094054 }, "004127": { "activation_energy_pred": 96.04808327293722, "activation_energy_ref": 68.59193899852107, "activation_energy_abs_error": 27.456144274416147, "enthalpy_of_reaction_pred": 14.39032244111877, "enthalpy_of_reaction_ref": 16.520275342685636, "enthalpy_of_reaction_abs_error": 2.129952901566867 }, "001455": { "activation_energy_pred": 96.54352473412291, "activation_energy_ref": 68.13483074287069, "activation_energy_abs_error": 28.40869399125222, "enthalpy_of_reaction_pred": 75.53230276607792, "enthalpy_of_reaction_ref": 44.947797665110556, "enthalpy_of_reaction_abs_error": 30.584505100967363 }, "000587": { "activation_energy_pred": 104.77460900990991, "activation_energy_ref": 79.75390379643068, "activation_energy_abs_error": 25.020705213479232, "enthalpy_of_reaction_pred": 71.07332961531938, "enthalpy_of_reaction_ref": 66.51729366945801, "enthalpy_of_reaction_abs_error": 4.5560359458613675 }, "003766": { "activation_energy_pred": 92.72637347626733, "activation_energy_ref": 60.616937135055196, "activation_energy_abs_error": 32.10943634121213, "enthalpy_of_reaction_pred": 17.858412669505924, "enthalpy_of_reaction_ref": 19.17222434663563, "enthalpy_of_reaction_abs_error": 1.3138116771297064 }, "006214": { "activation_energy_pred": 105.95691249688389, "activation_energy_ref": 102.0938993912132, "activation_energy_abs_error": 3.8630131056706887, "enthalpy_of_reaction_pred": 76.25294489148655, "enthalpy_of_reaction_ref": 73.84006911201868, "enthalpy_of_reaction_abs_error": 2.4128757794678677 }, "010371": { "activation_energy_pred": 87.62557843257673, "activation_energy_ref": 63.84888063726248, "activation_energy_abs_error": 23.77669779531425, "enthalpy_of_reaction_pred": 79.4733143892372, "enthalpy_of_reaction_ref": 48.88514895140543, "enthalpy_of_reaction_abs_error": 30.588165437831776 }, "004543": { "activation_energy_pred": 80.01379598327912, "activation_energy_ref": 84.65990772514488, "activation_energy_abs_error": 4.646111741865752, "enthalpy_of_reaction_pred": 5.573716438462725, "enthalpy_of_reaction_ref": 2.5164348867256194, "enthalpy_of_reaction_abs_error": 3.0572815517371055 }, "005491": { "activation_energy_pred": 87.828259030357, "activation_energy_ref": 78.71055362120387, "activation_energy_abs_error": 9.117705409153132, "enthalpy_of_reaction_pred": 24.97475365761784, "enthalpy_of_reaction_ref": 23.008569327095756, "enthalpy_of_reaction_abs_error": 1.9661843305220827 }, "001031": { "activation_energy_pred": 154.91553688968997, "activation_energy_ref": 102.62580602042726, "activation_energy_abs_error": 52.28973086926271, "enthalpy_of_reaction_pred": 106.36227369238622, "enthalpy_of_reaction_ref": 67.42359490200761, "enthalpy_of_reaction_abs_error": 38.93867879037862 }, "004771": { "activation_energy_pred": 103.25450452670339, "activation_energy_ref": 73.56750755818211, "activation_energy_abs_error": 29.68699696852127, "enthalpy_of_reaction_pred": -16.327048153063515, "enthalpy_of_reaction_ref": -16.34831202516216, "enthalpy_of_reaction_abs_error": 0.021263872098643333 }, "001203": { "activation_energy_pred": 92.2534520814661, "activation_energy_ref": 99.08801598052378, "activation_energy_abs_error": 6.8345638990576845, "enthalpy_of_reaction_pred": 51.69481246260693, "enthalpy_of_reaction_ref": 47.108743929711636, "enthalpy_of_reaction_abs_error": 4.586068532895297 }, "002486": { "activation_energy_pred": 79.60843478777679, "activation_energy_ref": 70.17117088698433, "activation_energy_abs_error": 9.437263900792459, "enthalpy_of_reaction_pred": 1.5538845828559715, "enthalpy_of_reaction_ref": -0.4498689928732347, "enthalpy_of_reaction_abs_error": 2.003753575729206 }, "003554": { "activation_energy_pred": 139.4892913933145, "activation_energy_ref": 116.3452678527101, "activation_energy_abs_error": 23.144023540604394, "enthalpy_of_reaction_pred": 113.03947338531725, "enthalpy_of_reaction_ref": 82.08005296817282, "enthalpy_of_reaction_abs_error": 30.95942041714443 }, "006026": { "activation_energy_pred": 136.5391626925557, "activation_energy_ref": 137.20226935780374, "activation_energy_abs_error": 0.6631066652480513, "enthalpy_of_reaction_pred": 20.290579842665466, "enthalpy_of_reaction_ref": 21.029288993915543, "enthalpy_of_reaction_abs_error": 0.7387091512500774 }, "009852": { "activation_energy_pred": 111.33920837077312, "activation_energy_ref": 88.94108700187644, "activation_energy_abs_error": 22.398121368896682, "enthalpy_of_reaction_pred": 87.94085936242482, "enthalpy_of_reaction_ref": 63.48251162879751, "enthalpy_of_reaction_abs_error": 24.458347733627306 }, "011091": { "activation_energy_pred": 89.44970381242456, "activation_energy_ref": 69.62645195808727, "activation_energy_abs_error": 19.823251854337286, "enthalpy_of_reaction_pred": 69.29424436829868, "enthalpy_of_reaction_ref": 52.60663196639507, "enthalpy_of_reaction_abs_error": 16.687612401903607 }, "010143": { "activation_energy_pred": 101.31777881475864, "activation_energy_ref": 89.13227068277774, "activation_energy_abs_error": 12.185508131980896, "enthalpy_of_reaction_pred": 22.61014668372809, "enthalpy_of_reaction_ref": 21.135860680951737, "enthalpy_of_reaction_abs_error": 1.4742860027763527 }, "008980": { "activation_energy_pred": 149.4882008829445, "activation_energy_ref": 120.11919333858532, "activation_energy_abs_error": 29.369007544359192, "enthalpy_of_reaction_pred": 166.58093129421468, "enthalpy_of_reaction_ref": 116.18672777817119, "enthalpy_of_reaction_abs_error": 50.39420351604349 }, "005802": { "activation_energy_pred": 113.05073341852403, "activation_energy_ref": 94.84426350097056, "activation_energy_abs_error": 18.206469917553477, "enthalpy_of_reaction_pred": -8.467544973187614, "enthalpy_of_reaction_ref": -5.172416454704944, "enthalpy_of_reaction_abs_error": 3.29512851848267 }, "008721": { "activation_energy_pred": 85.32853165795677, "activation_energy_ref": 67.74471307452768, "activation_energy_abs_error": 17.583818583429093, "enthalpy_of_reaction_pred": 43.84656931590871, "enthalpy_of_reaction_ref": 45.20194388739765, "enthalpy_of_reaction_abs_error": 1.3553745714889374 }, "007769": { "activation_energy_pred": 133.0935925305821, "activation_energy_ref": 90.0893526157306, "activation_energy_abs_error": 43.004239914851496, "enthalpy_of_reaction_pred": 75.4197024340101, "enthalpy_of_reaction_ref": 78.44919367588591, "enthalpy_of_reaction_abs_error": 3.029491241875803 }, "008513": { "activation_energy_pred": 149.60080121501232, "activation_energy_ref": 127.8999182760017, "activation_energy_abs_error": 21.700882939010626, "enthalpy_of_reaction_pred": 0.6756019925232977, "enthalpy_of_reaction_ref": 0.5101614186714869, "enthalpy_of_reaction_abs_error": 0.16544057385181077 }, "002029": { "activation_energy_pred": 86.97249650643789, "activation_energy_ref": 78.3944007428363, "activation_energy_abs_error": 8.578095763601596, "enthalpy_of_reaction_pred": 26.94525946918293, "enthalpy_of_reaction_ref": 29.971992195409257, "enthalpy_of_reaction_abs_error": 3.026732726226328 }, "006489": { "activation_energy_pred": 131.35954741641763, "activation_energy_ref": 77.73957417384372, "activation_energy_abs_error": 53.619973242573906, "enthalpy_of_reaction_pred": 52.76451561745489, "enthalpy_of_reaction_ref": 43.60835803396185, "enthalpy_of_reaction_abs_error": 9.15615758349304 }, "002815": { "activation_energy_pred": 103.55852542334469, "activation_energy_ref": 86.20823872639448, "activation_energy_abs_error": 17.350286696950207, "enthalpy_of_reaction_pred": 1.2048235533584375, "enthalpy_of_reaction_ref": 0.6693492712220177, "enthalpy_of_reaction_abs_error": 0.5354742821364198 }, "011866": { "activation_energy_pred": 96.07060333935078, "activation_energy_ref": 71.51522359118098, "activation_energy_abs_error": 24.5553797481698, "enthalpy_of_reaction_pred": 91.85935091917054, "enthalpy_of_reaction_ref": 55.351755644514924, "enthalpy_of_reaction_abs_error": 36.507595274655614 }, "008177": { "activation_energy_pred": 145.0067076657433, "activation_energy_ref": 126.69579434359912, "activation_energy_abs_error": 18.310913322144188, "enthalpy_of_reaction_pred": 63.258866568270605, "enthalpy_of_reaction_ref": 63.775750623084605, "enthalpy_of_reaction_abs_error": 0.5168840548139997 }, "007903": { "activation_energy_pred": 107.17299608342, "activation_energy_ref": 71.16166675693239, "activation_energy_abs_error": 36.01132932648761, "enthalpy_of_reaction_pred": 34.95114308077609, "enthalpy_of_reaction_ref": 35.213397352868924, "enthalpy_of_reaction_abs_error": 0.26225427209283225 }, "009899": { "activation_energy_pred": 90.62074726619176, "activation_energy_ref": 60.9149622694822, "activation_energy_abs_error": 29.705784996709554, "enthalpy_of_reaction_pred": 21.686823960597394, "enthalpy_of_reaction_ref": 19.83945734228473, "enthalpy_of_reaction_abs_error": 1.8473666183126625 }, "010188": { "activation_energy_pred": 102.48882226849673, "activation_energy_ref": 75.62104986986378, "activation_energy_abs_error": 26.86777239863295, "enthalpy_of_reaction_pred": 1.8241253798769321, "enthalpy_of_reaction_ref": 3.4312761463515926, "enthalpy_of_reaction_abs_error": 1.6071507664746605 }, "005668": { "activation_energy_pred": 103.87380635319278, "activation_energy_ref": 99.22798635618528, "activation_energy_abs_error": 4.645819997007493, "enthalpy_of_reaction_pred": 61.322140856296755, "enthalpy_of_reaction_ref": 58.591257811756805, "enthalpy_of_reaction_abs_error": 2.730883044539951 }, "000914": { "activation_energy_pred": 114.19925680584856, "activation_energy_ref": 103.79319912634674, "activation_energy_abs_error": 10.406057679501828, "enthalpy_of_reaction_pred": 65.12803208094556, "enthalpy_of_reaction_ref": 60.767250811710255, "enthalpy_of_reaction_abs_error": 4.360781269235304 }, "004588": { "activation_energy_pred": 110.56226607933058, "activation_energy_ref": 107.21004958348931, "activation_energy_abs_error": 3.352216495841276, "enthalpy_of_reaction_pred": 12.90399805753259, "enthalpy_of_reaction_ref": 14.303260669345036, "enthalpy_of_reaction_abs_error": 1.3992626118124463 }, "000128": { "activation_energy_pred": 93.0529144393222, "activation_energy_ref": 86.45075129999896, "activation_energy_abs_error": 6.602163139323238, "enthalpy_of_reaction_pred": 79.83363545194152, "enthalpy_of_reaction_ref": 48.05123846416245, "enthalpy_of_reaction_abs_error": 31.782396987779066 }, "009297": { "activation_energy_pred": 177.9310447688913, "activation_energy_ref": 115.08971424974152, "activation_energy_abs_error": 62.84133051914978, "enthalpy_of_reaction_pred": 125.50433014769806, "enthalpy_of_reaction_ref": 77.75561482142075, "enthalpy_of_reaction_abs_error": 47.748715326277306 }, "008345": { "activation_energy_pred": 70.30764735711273, "activation_energy_ref": 75.7519479021721, "activation_energy_abs_error": 5.444300545059377, "enthalpy_of_reaction_pred": 2.1844464425521437, "enthalpy_of_reaction_ref": -2.5028287247696426, "enthalpy_of_reaction_abs_error": 4.687275167321786 }, "011268": { "activation_energy_pred": 108.61428033417906, "activation_energy_ref": 85.5960642885475, "activation_energy_abs_error": 23.01821604563156, "enthalpy_of_reaction_pred": 81.95052169522387, "enthalpy_of_reaction_ref": 50.85363762808265, "enthalpy_of_reaction_abs_error": 31.096884067141218 }, "006825": { "activation_energy_pred": 132.95847213210072, "activation_energy_ref": 107.8704680147348, "activation_energy_abs_error": 25.088004117365927, "enthalpy_of_reaction_pred": 51.45835176520632, "enthalpy_of_reaction_ref": 49.49904483597493, "enthalpy_of_reaction_abs_error": 1.9593069292313885 }, "011892": { "activation_energy_pred": 64.6100705533463, "activation_energy_ref": 82.63187994767213, "activation_energy_abs_error": 18.021809394325828, "enthalpy_of_reaction_pred": 24.434272063575918, "enthalpy_of_reaction_ref": 22.863901917735348, "enthalpy_of_reaction_abs_error": 1.5703701458405703 }, "009051": { "activation_energy_pred": 108.72688066627597, "activation_energy_ref": 72.05945438044728, "activation_energy_abs_error": 36.6674262858287, "enthalpy_of_reaction_pred": 76.47814555565128, "enthalpy_of_reaction_ref": 57.487941201921785, "enthalpy_of_reaction_abs_error": 18.990204353729496 }, "008183": { "activation_energy_pred": 111.49684883569716, "activation_energy_ref": 101.94604517510743, "activation_energy_abs_error": 9.550803660589736, "enthalpy_of_reaction_pred": 20.53830057324376, "enthalpy_of_reaction_ref": 16.69247247016756, "enthalpy_of_reaction_abs_error": 3.845828103076201 }, "010940": { "activation_energy_pred": 73.59557705413317, "activation_energy_ref": 88.67005989683094, "activation_energy_abs_error": 15.074482842697762, "enthalpy_of_reaction_pred": 44.206890378613025, "enthalpy_of_reaction_ref": 36.64161877820152, "enthalpy_of_reaction_abs_error": 7.565271600411506 }, "006019": { "activation_energy_pred": 100.73225708786049, "activation_energy_ref": 53.9415219030634, "activation_energy_abs_error": 46.790735184797086, "enthalpy_of_reaction_pred": 17.14903057733318, "enthalpy_of_reaction_ref": 17.20005036969087, "enthalpy_of_reaction_abs_error": 0.051019792357692495 }, "001832": { "activation_energy_pred": 108.55798016814515, "activation_energy_ref": 113.78716294991318, "activation_energy_abs_error": 5.229182781768031, "enthalpy_of_reaction_pred": 96.67864513263339, "enthalpy_of_reaction_ref": 92.6982535928255, "enthalpy_of_reaction_abs_error": 3.980391539807897 }, "009263": { "activation_energy_pred": 78.09959033777704, "activation_energy_ref": 62.3809034761216, "activation_energy_abs_error": 15.718686861655442, "enthalpy_of_reaction_pred": 62.785945173498476, "enthalpy_of_reaction_ref": 47.111408021097304, "enthalpy_of_reaction_abs_error": 15.674537152401172 }, "003759": { "activation_energy_pred": 92.72637347626733, "activation_energy_ref": 69.10264923694194, "activation_energy_abs_error": 23.623724239325384, "enthalpy_of_reaction_pred": -26.979039568803273, "enthalpy_of_reaction_ref": -27.03346991626313, "enthalpy_of_reaction_abs_error": 0.05443034745985642 }, "004118": { "activation_energy_pred": 118.02766809694003, "activation_energy_ref": 128.05451401445316, "activation_energy_abs_error": 10.026845917513128, "enthalpy_of_reaction_pred": 96.02556320649455, "enthalpy_of_reaction_ref": 94.93404171740985, "enthalpy_of_reaction_abs_error": 1.0915214890846983 }, "004924": { "activation_energy_pred": 102.80410319834482, "activation_energy_ref": 97.87303651115508, "activation_energy_abs_error": 4.931066687189741, "enthalpy_of_reaction_pred": 37.09054939050111, "enthalpy_of_reaction_ref": 35.3559834389016, "enthalpy_of_reaction_abs_error": 1.7345659515995067 }, "009607": { "activation_energy_pred": 90.44058673482505, "activation_energy_ref": 75.66638654918643, "activation_energy_abs_error": 14.77420018563862, "enthalpy_of_reaction_pred": -18.69165512698237, "enthalpy_of_reaction_ref": -18.745729767077137, "enthalpy_of_reaction_abs_error": 0.054074640094768256 }, "009435": { "activation_energy_pred": 127.32845552757499, "activation_energy_ref": 104.65910211618757, "activation_energy_abs_error": 22.66935341138742, "enthalpy_of_reaction_pred": 102.73654299907503, "enthalpy_of_reaction_ref": 87.53378523560241, "enthalpy_of_reaction_abs_error": 15.202757763472619 }, "003933": { "activation_energy_pred": 82.32210279113497, "activation_energy_ref": 103.71936812138301, "activation_energy_abs_error": 21.397265330248047, "enthalpy_of_reaction_pred": 48.02404163646861, "enthalpy_of_reaction_ref": 41.07482207144494, "enthalpy_of_reaction_abs_error": 6.949219565023668 }, "010518": { "activation_energy_pred": 71.83901187352603, "activation_energy_ref": 62.744148805359146, "activation_energy_abs_error": 9.094863068166887, "enthalpy_of_reaction_pred": -18.08361333369976, "enthalpy_of_reaction_ref": -19.720879830623744, "enthalpy_of_reaction_abs_error": 1.637266496923985 }, "001658": { "activation_energy_pred": 70.62292828696081, "activation_energy_ref": 74.09292755942442, "activation_energy_abs_error": 3.4699992724636104, "enthalpy_of_reaction_pred": 53.41759754359373, "enthalpy_of_reaction_ref": 31.28734945715405, "enthalpy_of_reaction_abs_error": 22.13024808643968 }, "004776": { "activation_energy_pred": 95.03468028409407, "activation_energy_ref": 105.92056152439909, "activation_energy_abs_error": 10.885881240305025, "enthalpy_of_reaction_pred": 86.99501657288056, "enthalpy_of_reaction_ref": 79.84203549078666, "enthalpy_of_reaction_abs_error": 7.152981082093902 }, "001204": { "activation_energy_pred": 111.2266080386762, "activation_energy_ref": 90.22251344705, "activation_energy_abs_error": 21.0040945916262, "enthalpy_of_reaction_pred": -2.105626210104674, "enthalpy_of_reaction_ref": -1.0207875081105158, "enthalpy_of_reaction_abs_error": 1.0848387019941583 }, "002481": { "activation_energy_pred": 142.59706055902643, "activation_energy_ref": 115.98632912087487, "activation_energy_abs_error": 26.61073143815156, "enthalpy_of_reaction_pred": 74.54141984370654, "enthalpy_of_reaction_ref": 43.9641767887515, "enthalpy_of_reaction_abs_error": 30.577243054955034 }, "009069": { "activation_energy_pred": 75.21702183625894, "activation_energy_ref": 95.63291317480616, "activation_energy_abs_error": 20.415891338547226, "enthalpy_of_reaction_pred": 43.95916964800563, "enthalpy_of_reaction_ref": 44.5479260525608, "enthalpy_of_reaction_abs_error": 0.5887564045551699 }, "003553": { "activation_energy_pred": 101.26147864872473, "activation_energy_ref": 89.31298010158935, "activation_energy_abs_error": 11.948498547135387, "enthalpy_of_reaction_pred": 22.06966508968617, "enthalpy_of_reaction_ref": 21.764006050187163, "enthalpy_of_reaction_abs_error": 0.3056590394990053 }, "010978": { "activation_energy_pred": 81.36499996838393, "activation_energy_ref": 73.18822402870865, "activation_energy_abs_error": 8.17677593967528, "enthalpy_of_reaction_pred": -19.772618315037107, "enthalpy_of_reaction_ref": -10.649914764013374, "enthalpy_of_reaction_abs_error": 9.122703551023733 }, "011096": { "activation_energy_pred": 89.49474394528079, "activation_energy_ref": 74.74942167205154, "activation_energy_abs_error": 14.745322273229249, "enthalpy_of_reaction_pred": -15.223564898595214, "enthalpy_of_reaction_ref": -14.328426810388919, "enthalpy_of_reaction_abs_error": 0.8951380882062949 }, "009855": { "activation_energy_pred": 76.97358701683697, "activation_energy_ref": 79.53754060843494, "activation_energy_abs_error": 2.563953591597965, "enthalpy_of_reaction_pred": -39.00475503603229, "enthalpy_of_reaction_ref": -37.1755995771382, "enthalpy_of_reaction_abs_error": 1.8291554588940926 }, "006021": { "activation_energy_pred": 105.20249027185491, "activation_energy_ref": 94.86794972370262, "activation_energy_abs_error": 10.33454054815229, "enthalpy_of_reaction_pred": 47.663720573764294, "enthalpy_of_reaction_ref": 47.02542291104328, "enthalpy_of_reaction_abs_error": 0.6382976627210155 }, "008987": { "activation_energy_pred": 184.34926369806635, "activation_energy_ref": 125.84004050333169, "activation_energy_abs_error": 58.50922319473466, "enthalpy_of_reaction_pred": 66.65939659738797, "enthalpy_of_reaction_ref": 62.09099505099584, "enthalpy_of_reaction_abs_error": 4.568401546392124 }, "010144": { "activation_energy_pred": 108.97460139688337, "activation_energy_ref": 99.68402577494271, "activation_energy_abs_error": 9.290575621940661, "enthalpy_of_reaction_pred": 7.07130085528479, "enthalpy_of_reaction_ref": 13.55381960576051, "enthalpy_of_reaction_abs_error": 6.48251875047572 }, "003761": { "activation_energy_pred": 101.75692010988132, "activation_energy_ref": 80.00162112162798, "activation_energy_abs_error": 21.755298988253344, "enthalpy_of_reaction_pred": 54.44226056558546, "enthalpy_of_reaction_ref": 33.31034849930438, "enthalpy_of_reaction_abs_error": 21.131912066281075 }, "008389": { "activation_energy_pred": 84.19126830380992, "activation_energy_ref": 85.2423808228632, "activation_energy_abs_error": 1.0511125190532766, "enthalpy_of_reaction_pred": 70.58914818734047, "enthalpy_of_reaction_ref": 70.32478256509057, "enthalpy_of_reaction_abs_error": 0.26436562224989757 }, "006213": { "activation_energy_pred": 84.58536946616368, "activation_energy_ref": 60.23491465233383, "activation_energy_abs_error": 24.350454813829856, "enthalpy_of_reaction_pred": 65.08299194814754, "enthalpy_of_reaction_ref": 29.64348754644743, "enthalpy_of_reaction_abs_error": 35.439504401700106 }, "010376": { "activation_energy_pred": 90.62074726619176, "activation_energy_ref": 93.88020378851797, "activation_energy_abs_error": 3.259456522326218, "enthalpy_of_reaction_pred": 82.87384441838367, "enthalpy_of_reaction_ref": 67.65025049995165, "enthalpy_of_reaction_abs_error": 15.223593918432016 }, "004544": { "activation_energy_pred": 105.17997020544135, "activation_energy_ref": 85.14875672655762, "activation_energy_abs_error": 20.03121347888373, "enthalpy_of_reaction_pred": 86.4207548792183, "enthalpy_of_reaction_ref": 52.13712211602251, "enthalpy_of_reaction_abs_error": 34.28363276319578 }, "005496": { "activation_energy_pred": 112.90435298683587, "activation_energy_ref": 81.72213500598446, "activation_energy_abs_error": 31.18221798085142, "enthalpy_of_reaction_pred": 94.65183915500529, "enthalpy_of_reaction_ref": 79.64093295621569, "enthalpy_of_reaction_abs_error": 15.010906198789598 }, "001036": { "activation_energy_pred": 92.02825141730136, "activation_energy_ref": 80.13294554653112, "activation_energy_abs_error": 11.895305870770244, "enthalpy_of_reaction_pred": 38.813334471487906, "enthalpy_of_reaction_ref": 38.26718652935233, "enthalpy_of_reaction_abs_error": 0.5461479421355762 }, "003305": { "activation_energy_pred": 75.99396412767237, "activation_energy_ref": 73.99053113194532, "activation_energy_abs_error": 2.003432995727053, "enthalpy_of_reaction_pred": 9.458427895558998, "enthalpy_of_reaction_ref": 10.777125488006277, "enthalpy_of_reaction_abs_error": 1.318697592447279 }, "010712": { "activation_energy_pred": 85.59877245494863, "activation_energy_ref": 61.11138075974304, "activation_energy_abs_error": 24.487391695205588, "enthalpy_of_reaction_pred": 41.8873235375213, "enthalpy_of_reaction_ref": 42.628383865987416, "enthalpy_of_reaction_abs_error": 0.7410603284661192 }, "006677": { "activation_energy_pred": 88.7515817534877, "activation_energy_ref": 56.42383533588145, "activation_energy_abs_error": 32.32774641760625, "enthalpy_of_reaction_pred": 38.757034305454, "enthalpy_of_reaction_ref": 37.61679224783438, "enthalpy_of_reaction_abs_error": 1.1402420576196164 }, "004120": { "activation_energy_pred": 105.34887070357217, "activation_energy_ref": 85.10570844871108, "activation_energy_abs_error": 20.24316225486109, "enthalpy_of_reaction_pred": 97.714568187861, "enthalpy_of_reaction_ref": 62.59595328682917, "enthalpy_of_reaction_abs_error": 35.11861490103183 }, "001452": { "activation_energy_pred": 119.87431354320142, "activation_energy_ref": 98.30952668876853, "activation_energy_abs_error": 21.564786854432896, "enthalpy_of_reaction_pred": -7.769422914250754, "enthalpy_of_reaction_ref": -6.578660742030479, "enthalpy_of_reaction_abs_error": 1.1907621722202748 }, "000580": { "activation_energy_pred": 100.87863751960685, "activation_energy_ref": 105.48057593088015, "activation_energy_abs_error": 4.601938411273295, "enthalpy_of_reaction_pred": 94.68561925462564, "enthalpy_of_reaction_ref": 79.59953132588998, "enthalpy_of_reaction_abs_error": 15.086087928735651 }, "004312": { "activation_energy_pred": 86.54461524449289, "activation_energy_ref": 66.22135330972378, "activation_energy_abs_error": 20.323261934769107, "enthalpy_of_reaction_pred": 11.800514803035185, "enthalpy_of_reaction_ref": 13.037506649212446, "enthalpy_of_reaction_abs_error": 1.2369918461772613 }, "001660": { "activation_energy_pred": 103.74994598788908, "activation_energy_ref": 84.05120015147259, "activation_energy_abs_error": 19.698745836416492, "enthalpy_of_reaction_pred": 20.425700241175946, "enthalpy_of_reaction_ref": 17.347068931470858, "enthalpy_of_reaction_abs_error": 3.078631309705088 }, "003137": { "activation_energy_pred": 117.22820573908393, "activation_energy_ref": 101.03377017809544, "activation_energy_abs_error": 16.194435560988495, "enthalpy_of_reaction_pred": 77.13122748176102, "enthalpy_of_reaction_ref": 62.546109018847346, "enthalpy_of_reaction_abs_error": 14.58511846291367 }, "007597": { "activation_energy_pred": 120.79763626636122, "activation_energy_ref": 103.4158055925509, "activation_energy_abs_error": 17.381830673810327, "enthalpy_of_reaction_pred": 12.228396065009292, "enthalpy_of_reaction_ref": 12.43146498670103, "enthalpy_of_reaction_abs_error": 0.20306892169173807 }, "010520": { "activation_energy_pred": 81.61272069896222, "activation_energy_ref": 73.12028345486033, "activation_energy_abs_error": 8.492437244101893, "enthalpy_of_reaction_pred": 16.349568219477078, "enthalpy_of_reaction_ref": 16.62227869819617, "enthalpy_of_reaction_abs_error": 0.27271047871909104 }, "006445": { "activation_energy_pred": 76.3430251571408, "activation_energy_ref": 77.66125766845653, "activation_energy_abs_error": 1.3182325113157276, "enthalpy_of_reaction_pred": 14.300242175435415, "enthalpy_of_reaction_ref": 13.32750192162348, "enthalpy_of_reaction_abs_error": 0.972740253811935 }, "008719": { "activation_energy_pred": 57.9216108272085, "activation_energy_ref": 57.901584450679366, "activation_energy_abs_error": 0.020026376529131085, "enthalpy_of_reaction_pred": 38.464273442019476, "enthalpy_of_reaction_ref": 43.51587173776352, "enthalpy_of_reaction_abs_error": 5.051598295744043 }, "002223": { "activation_energy_pred": 78.91031272881082, "activation_energy_ref": 92.04392551732599, "activation_energy_abs_error": 13.133612788515165, "enthalpy_of_reaction_pred": -16.766189448244404, "enthalpy_of_reaction_ref": -14.045243466767715, "enthalpy_of_reaction_abs_error": 2.7209459814766888 }, "007751": { "activation_energy_pred": 111.20408797226264, "activation_energy_ref": 108.63396183864097, "activation_energy_abs_error": 2.5701261336216703, "enthalpy_of_reaction_pred": 28.30772348746541, "enthalpy_of_reaction_ref": 30.522571184061235, "enthalpy_of_reaction_abs_error": 2.2148476965958253 }, "006683": { "activation_energy_pred": 103.74994598788908, "activation_energy_ref": 105.76306769633084, "activation_energy_abs_error": 2.0131217084417585, "enthalpy_of_reaction_pred": 0.2702407970209606, "enthalpy_of_reaction_ref": 1.4410435141762719, "enthalpy_of_reaction_abs_error": 1.1708027171553113 }, "011634": { "activation_energy_pred": 88.93174228485441, "activation_energy_ref": 74.25912764185341, "activation_energy_abs_error": 14.672614643000998, "enthalpy_of_reaction_pred": 81.72532103105914, "enthalpy_of_reaction_ref": 70.51581018444267, "enthalpy_of_reaction_abs_error": 11.209510846616467 }, "005006": { "activation_energy_pred": 95.58642191134277, "activation_energy_ref": 81.82503293902846, "activation_energy_abs_error": 13.761388972314307, "enthalpy_of_reaction_pred": 85.11459102696972, "enthalpy_of_reaction_ref": 44.02089749358129, "enthalpy_of_reaction_abs_error": 41.09369353338843 }, "000574": { "activation_energy_pred": 113.91775597562082, "activation_energy_ref": 126.50209987183916, "activation_energy_abs_error": 12.584343896218343, "enthalpy_of_reaction_pred": 67.39129875597428, "enthalpy_of_reaction_ref": 68.43207029817859, "enthalpy_of_reaction_abs_error": 1.0407715422043111 }, "005234": { "activation_energy_pred": 164.53160525017302, "activation_energy_ref": 158.43327069998486, "activation_energy_abs_error": 6.098334550188156, "enthalpy_of_reaction_pred": 92.81645374192158, "enthalpy_of_reaction_ref": 89.11975801890367, "enthalpy_of_reaction_abs_error": 3.6966957230179105 }, "001694": { "activation_energy_pred": 73.11139562615426, "activation_energy_ref": 68.64826857665321, "activation_energy_abs_error": 4.463127049501054, "enthalpy_of_reaction_pred": 42.60796566292993, "enthalpy_of_reaction_ref": 40.17331965462654, "enthalpy_of_reaction_abs_error": 2.434646008303389 }, "000746": { "activation_energy_pred": 118.88343062080094, "activation_energy_ref": 97.94737705381704, "activation_energy_abs_error": 20.9360535669839, "enthalpy_of_reaction_pred": 57.83153056149604, "enthalpy_of_reaction_ref": 56.734367110126186, "enthalpy_of_reaction_abs_error": 1.0971634513698518 }, "002011": { "activation_energy_pred": 112.65663225622848, "activation_energy_ref": 92.94891663562157, "activation_energy_abs_error": 19.707715620606905, "enthalpy_of_reaction_pred": 3.321709796640789, "enthalpy_of_reaction_ref": 2.5112502153788228, "enthalpy_of_reaction_abs_error": 0.8104595812619664 }, "007563": { "activation_energy_pred": 86.85989617437008, "activation_energy_ref": 81.01285021752119, "activation_energy_abs_error": 5.847045956848888, "enthalpy_of_reaction_pred": 54.49856073164847, "enthalpy_of_reaction_ref": 59.00156747928122, "enthalpy_of_reaction_abs_error": 4.503006747632753 }, "011406": { "activation_energy_pred": 143.06998195379856, "activation_energy_ref": 119.37151344312588, "activation_energy_abs_error": 23.698468510672683, "enthalpy_of_reaction_pred": 34.52326181886019, "enthalpy_of_reaction_ref": 35.168360936804675, "enthalpy_of_reaction_abs_error": 0.6450991179444827 }, "004782": { "activation_energy_pred": 132.14774974103784, "activation_energy_ref": 115.4620942340407, "activation_energy_abs_error": 16.685655506997136, "enthalpy_of_reaction_pred": 66.04009477086947, "enthalpy_of_reaction_ref": 30.14396147421212, "enthalpy_of_reaction_abs_error": 35.896133296657354 }, "005650": { "activation_energy_pred": 114.87485879840096, "activation_energy_ref": 90.28871632166556, "activation_energy_abs_error": 24.586142476735404, "enthalpy_of_reaction_pred": 70.6904884862015, "enthalpy_of_reaction_ref": 55.61120915345964, "enthalpy_of_reaction_abs_error": 15.079279332741862 }, "000322": { "activation_energy_pred": 138.48714843773632, "activation_energy_ref": 88.40329866381944, "activation_energy_abs_error": 50.08384977391688, "enthalpy_of_reaction_pred": 87.0287966725009, "enthalpy_of_reaction_ref": 54.97926446553902, "enthalpy_of_reaction_abs_error": 32.049532206961885 }, "002475": { "activation_energy_pred": 104.65074864460621, "activation_energy_ref": 57.91255394334439, "activation_energy_abs_error": 46.73819470126182, "enthalpy_of_reaction_pred": 19.434817318746354, "enthalpy_of_reaction_ref": 19.399990950070787, "enthalpy_of_reaction_abs_error": 0.03482636867556721 }, "011062": { "activation_energy_pred": 76.41058535641059, "activation_energy_ref": 65.11359907855513, "activation_energy_abs_error": 11.296986277855467, "enthalpy_of_reaction_pred": 91.61163018856314, "enthalpy_of_reaction_ref": 60.983519622299355, "enthalpy_of_reaction_abs_error": 30.628110566263786 }, "007107": { "activation_energy_pred": 114.6721782006498, "activation_energy_ref": 100.12276331489556, "activation_energy_abs_error": 14.549414885754231, "enthalpy_of_reaction_pred": 71.6138112093613, "enthalpy_of_reaction_ref": 73.73577151919017, "enthalpy_of_reaction_abs_error": 2.1219603098288644 }, "008973": { "activation_energy_pred": 189.25863817718346, "activation_energy_ref": 179.85677242619568, "activation_energy_abs_error": 9.401865750987781, "enthalpy_of_reaction_pred": 182.14229718910065, "enthalpy_of_reaction_ref": 164.29420213328558, "enthalpy_of_reaction_abs_error": 17.848095055815065 }, "002647": { "activation_energy_pred": 95.02342025091639, "activation_energy_ref": 94.10481433317182, "activation_energy_abs_error": 0.9186059177445713, "enthalpy_of_reaction_pred": -15.234824931801995, "enthalpy_of_reaction_ref": -11.940933820675127, "enthalpy_of_reaction_abs_error": 3.293891111126868 }, "003795": { "activation_energy_pred": 110.14564485062147, "activation_energy_ref": 92.36715783187537, "activation_energy_abs_error": 17.77848701874609, "enthalpy_of_reaction_pred": 54.38596039955155, "enthalpy_of_reaction_ref": 48.20825394176063, "enthalpy_of_reaction_abs_error": 6.177706457790919 }, "011250": { "activation_energy_pred": 68.61864237574628, "activation_energy_ref": 66.12642964132829, "activation_energy_abs_error": 2.49221273441799, "enthalpy_of_reaction_pred": 38.284112910652766, "enthalpy_of_reaction_ref": 37.62147635486326, "enthalpy_of_reaction_abs_error": 0.6626365557895042 }, "010382": { "activation_energy_pred": 118.2303486946912, "activation_energy_ref": 120.81336286771693, "activation_energy_abs_error": 2.583014173025731, "enthalpy_of_reaction_pred": 73.28029612428509, "enthalpy_of_reaction_ref": 53.55536789805046, "enthalpy_of_reaction_abs_error": 19.724928226234624 }, "007335": { "activation_energy_pred": 69.18164403620176, "activation_energy_ref": 55.93862632851233, "activation_energy_abs_error": 13.243017707689432, "enthalpy_of_reaction_pred": 7.319021585863084, "enthalpy_of_reaction_ref": 8.944445293251192, "enthalpy_of_reaction_abs_error": 1.6254237073881086 }, "005462": { "activation_energy_pred": 82.51352335567935, "activation_energy_ref": 73.39570187107893, "activation_energy_abs_error": 9.117821484600427, "enthalpy_of_reaction_pred": 8.084703844069736, "enthalpy_of_reaction_ref": 11.829193338257028, "enthalpy_of_reaction_abs_error": 3.7444894941872917 }, "000110": { "activation_energy_pred": 52.145213790936396, "activation_energy_ref": 55.92504564343835, "activation_energy_abs_error": 3.7798318525019567, "enthalpy_of_reaction_pred": -44.251930511469254, "enthalpy_of_reaction_ref": -41.78490724822041, "enthalpy_of_reaction_abs_error": 2.467023263248848 }, "003108": { "activation_energy_pred": 93.75103649828816, "activation_energy_ref": 73.62861392647028, "activation_energy_abs_error": 20.12242257181788, "enthalpy_of_reaction_pred": 54.01437930366956, "enthalpy_of_reaction_ref": 28.991099228151143, "enthalpy_of_reaction_abs_error": 25.023280075518414 }, "009432": { "activation_energy_pred": 91.76927065351629, "activation_energy_ref": 115.3852952348534, "activation_energy_abs_error": 23.616024581337115, "enthalpy_of_reaction_pred": 35.53666480767424, "enthalpy_of_reaction_ref": 36.69085122446995, "enthalpy_of_reaction_abs_error": 1.15418641679571 }, "003934": { "activation_energy_pred": 99.38105310278479, "activation_energy_ref": 56.57191100009368, "activation_energy_abs_error": 42.80914210269111, "enthalpy_of_reaction_pred": 20.0203390456154, "enthalpy_of_reaction_ref": 19.08496777692926, "enthalpy_of_reaction_abs_error": 0.93537126868614 }, "004923": { "activation_energy_pred": 118.45554935888504, "activation_energy_ref": 107.01566717305104, "activation_energy_abs_error": 11.439882185833994, "enthalpy_of_reaction_pred": 47.314659544295864, "enthalpy_of_reaction_ref": 45.73347890545847, "enthalpy_of_reaction_abs_error": 1.5811806388373952 }, "009600": { "activation_energy_pred": 92.39983251321246, "activation_energy_ref": 85.81928966889973, "activation_energy_abs_error": 6.580542844312731, "enthalpy_of_reaction_pred": 28.330243553878972, "enthalpy_of_reaction_ref": 32.035941625828855, "enthalpy_of_reaction_abs_error": 3.7056980719498824 }, "006648": { "activation_energy_pred": 86.20681424823124, "activation_energy_ref": 66.36385016390705, "activation_energy_abs_error": 19.842964084324194, "enthalpy_of_reaction_pred": 67.33499858994037, "enthalpy_of_reaction_ref": 47.67813069440308, "enthalpy_of_reaction_abs_error": 19.65686789553729 }, "001835": { "activation_energy_pred": 108.25395927150385, "activation_energy_ref": 66.8786937443947, "activation_energy_abs_error": 41.37526552710915, "enthalpy_of_reaction_pred": 95.00090018450283, "enthalpy_of_reaction_ref": 62.26375486626057, "enthalpy_of_reaction_abs_error": 32.737145318242256 }, "001009": { "activation_energy_pred": 73.32533625711221, "activation_energy_ref": 46.74197864902089, "activation_energy_abs_error": 26.58335760809132, "enthalpy_of_reaction_pred": -17.272890942636877, "enthalpy_of_reaction_ref": -17.567157015495468, "enthalpy_of_reaction_abs_error": 0.29426607285859063 }, "009264": { "activation_energy_pred": 46.571497352502774, "activation_energy_ref": 67.35976846845006, "activation_energy_abs_error": 20.788271115947282, "enthalpy_of_reaction_pred": 42.34898489911575, "enthalpy_of_reaction_ref": 56.507596238632686, "enthalpy_of_reaction_abs_error": 14.158611339516938 }, "010349": { "activation_energy_pred": 79.92371571759577, "activation_energy_ref": 89.14962960229605, "activation_energy_abs_error": 9.225913884700276, "enthalpy_of_reaction_pred": 55.174162724171765, "enthalpy_of_reaction_ref": 57.09370813827263, "enthalpy_of_reaction_abs_error": 1.9195454141008668 }, "009056": { "activation_energy_pred": 71.56877107650507, "activation_energy_ref": 47.9959334206651, "activation_energy_abs_error": 23.572837655839976, "enthalpy_of_reaction_pred": 16.912569879932562, "enthalpy_of_reaction_ref": 16.88071463786764, "enthalpy_of_reaction_abs_error": 0.031855242064921185 }, "011895": { "activation_energy_pred": 106.24967336028931, "activation_energy_ref": 92.06358162336983, "activation_energy_abs_error": 14.18609173691948, "enthalpy_of_reaction_pred": 92.3097522475291, "enthalpy_of_reaction_ref": 88.65251259907382, "enthalpy_of_reaction_abs_error": 3.6572396484552883 }, "006822": { "activation_energy_pred": 99.83145443117246, "activation_energy_ref": 86.11474979564082, "activation_energy_abs_error": 13.716704635531642, "enthalpy_of_reaction_pred": 89.33710348035675, "enthalpy_of_reaction_ref": 76.96604088891763, "enthalpy_of_reaction_abs_error": 12.371062591439113 }, "010947": { "activation_energy_pred": 113.52365481332527, "activation_energy_ref": 78.99654613644816, "activation_energy_abs_error": 34.527108676877106, "enthalpy_of_reaction_pred": 78.97787292808061, "enthalpy_of_reaction_ref": 70.63538079260616, "enthalpy_of_reaction_abs_error": 8.342492135474458 }, "008184": { "activation_energy_pred": 59.880856605566805, "activation_energy_ref": 59.056791260285536, "activation_energy_abs_error": 0.8240653452812694, "enthalpy_of_reaction_pred": 5.044494877627585, "enthalpy_of_reaction_ref": 8.05135489164968, "enthalpy_of_reaction_abs_error": 3.006860014022095 }, "004749": { "activation_energy_pred": 63.10122610334656, "activation_energy_ref": 48.206154922547285, "activation_energy_abs_error": 14.895071180799277, "enthalpy_of_reaction_pred": 16.01176722321543, "enthalpy_of_reaction_ref": 17.442585408018203, "enthalpy_of_reaction_abs_error": 1.4308181848027743 }, "000913": { "activation_energy_pred": 96.99392606248148, "activation_energy_ref": 94.22969994635787, "activation_energy_abs_error": 2.7642261161236092, "enthalpy_of_reaction_pred": 41.932363670377526, "enthalpy_of_reaction_ref": 38.65395078723668, "enthalpy_of_reaction_abs_error": 3.2784128831408452 }, "002678": { "activation_energy_pred": 93.13173467176966, "activation_energy_ref": 78.8518101402442, "activation_energy_abs_error": 14.279924531525467, "enthalpy_of_reaction_pred": 25.853036247892305, "enthalpy_of_reaction_ref": 24.412723317742348, "enthalpy_of_reaction_abs_error": 1.4403129301499575 }, "009290": { "activation_energy_pred": 95.80036254232982, "activation_energy_ref": 59.52528078033356, "activation_energy_abs_error": 36.27508176199626, "enthalpy_of_reaction_pred": 33.73505949421087, "enthalpy_of_reaction_ref": 27.342544488084968, "enthalpy_of_reaction_abs_error": 6.392515006125905 }, "008342": { "activation_energy_pred": 83.36928587956936, "activation_energy_ref": 45.688979261001805, "activation_energy_abs_error": 37.680306618567556, "enthalpy_of_reaction_pred": 13.939921112760203, "enthalpy_of_reaction_ref": 11.291506091976771, "enthalpy_of_reaction_abs_error": 2.648415020783432 }, "011861": { "activation_energy_pred": 94.1563976938196, "activation_energy_ref": 84.20693864731584, "activation_energy_abs_error": 9.949459046503762, "enthalpy_of_reaction_pred": 29.478766941203503, "enthalpy_of_reaction_ref": 31.71890063333558, "enthalpy_of_reaction_abs_error": 2.2401336921320762 }, "007904": { "activation_energy_pred": 80.46419731163769, "activation_energy_ref": 76.44333185398136, "activation_energy_abs_error": 4.020865457656328, "enthalpy_of_reaction_pred": -24.884673391934484, "enthalpy_of_reaction_ref": -22.584936065162765, "enthalpy_of_reaction_abs_error": 2.2997373267717194 }, "003598": { "activation_energy_pred": 134.17455571866594, "activation_energy_ref": 108.69338095959392, "activation_energy_abs_error": 25.48117475907202, "enthalpy_of_reaction_pred": 77.3902082456043, "enthalpy_of_reaction_ref": 77.63050230080262, "enthalpy_of_reaction_abs_error": 0.24029405519831926 }, "008170": { "activation_energy_pred": 87.46793796765269, "activation_energy_ref": 63.70297621851205, "activation_energy_abs_error": 23.76496174914064, "enthalpy_of_reaction_pred": 38.013872113631805, "enthalpy_of_reaction_ref": 38.966595511330524, "enthalpy_of_reaction_abs_error": 0.952723397698719 }, "007138": { "activation_energy_pred": 131.96758920970024, "activation_energy_ref": 125.9540697010234, "activation_energy_abs_error": 6.013519508676836, "enthalpy_of_reaction_pred": 58.05673122568987, "enthalpy_of_reaction_ref": 60.90033138461877, "enthalpy_of_reaction_abs_error": 2.8436001589288935 }, "008514": { "activation_energy_pred": 92.21967198184575, "activation_energy_ref": 81.03395825496409, "activation_energy_abs_error": 11.185713726881659, "enthalpy_of_reaction_pred": 49.949507315206574, "enthalpy_of_reaction_ref": 49.37492911412846, "enthalpy_of_reaction_abs_error": 0.5745782010781113 }, "002812": { "activation_energy_pred": 121.07913709655986, "activation_energy_ref": 98.23481572724995, "activation_energy_abs_error": 22.84432136930991, "enthalpy_of_reaction_pred": 0.4504013283585664, "enthalpy_of_reaction_ref": 0.3411148906161543, "enthalpy_of_reaction_abs_error": 0.10928643774241209 }, "011439": { "activation_energy_pred": 64.04706889289082, "activation_energy_ref": 62.928030535404105, "activation_energy_abs_error": 1.1190383574867155, "enthalpy_of_reaction_pred": -21.866984491905896, "enthalpy_of_reaction_ref": -22.355392354889773, "enthalpy_of_reaction_abs_error": 0.48840786298387684 }, "000779": { "activation_energy_pred": 107.06039575135219, "activation_energy_ref": 90.87952042312827, "activation_energy_abs_error": 16.18087532822392, "enthalpy_of_reaction_pred": 14.728123437409522, "enthalpy_of_reaction_ref": 11.816931489796843, "enthalpy_of_reaction_abs_error": 2.9111919476126786 }, "005039": { "activation_energy_pred": 107.89363820882863, "activation_energy_ref": 97.29087001449079, "activation_energy_abs_error": 10.602768194337841, "enthalpy_of_reaction_pred": 14.39032244111877, "enthalpy_of_reaction_ref": 10.587704794830643, "enthalpy_of_reaction_abs_error": 3.8026176462881267 }, "001499": { "activation_energy_pred": 84.56284939972102, "activation_energy_ref": 73.93991904339055, "activation_energy_abs_error": 10.622930356330471, "enthalpy_of_reaction_pred": 23.84875033670687, "enthalpy_of_reaction_ref": 24.939506081253057, "enthalpy_of_reaction_abs_error": 1.0907557445461862 }, "005805": { "activation_energy_pred": 139.20779056308675, "activation_energy_ref": 113.24411507867626, "activation_energy_abs_error": 25.963675484410487, "enthalpy_of_reaction_pred": 107.55583721253788, "enthalpy_of_reaction_ref": 79.84213928083773, "enthalpy_of_reaction_abs_error": 27.713697931700153 }, "008726": { "activation_energy_pred": 129.2877013059333, "activation_energy_ref": 111.12650229493738, "activation_energy_abs_error": 18.161199010995915, "enthalpy_of_reaction_pred": 28.465363952389453, "enthalpy_of_reaction_ref": 28.77153944427846, "enthalpy_of_reaction_abs_error": 0.3061754918890074 }, "004116": { "activation_energy_pred": 130.09842369699618, "activation_energy_ref": 99.28819387999829, "activation_energy_abs_error": 30.81022981699789, "enthalpy_of_reaction_pred": 93.99875722889556, "enthalpy_of_reaction_ref": 76.85664321298827, "enthalpy_of_reaction_abs_error": 17.142114015907282 }, "001464": { "activation_energy_pred": 123.53382433613297, "activation_energy_ref": 109.1346393932181, "activation_energy_abs_error": 14.399184942914871, "enthalpy_of_reaction_pred": 49.9945474480337, "enthalpy_of_reaction_ref": 37.331008128559915, "enthalpy_of_reaction_abs_error": 12.663539319473784 }, "009609": { "activation_energy_pred": 97.91724878561217, "activation_energy_ref": 86.28257857883, "activation_energy_abs_error": 11.634670206782175, "enthalpy_of_reaction_pred": 60.51141846526298, "enthalpy_of_reaction_ref": 42.51494659803575, "enthalpy_of_reaction_abs_error": 17.99647186722723 }, "003333": { "activation_energy_pred": 25.15491418892634, "activation_energy_ref": 49.785348721256014, "activation_energy_abs_error": 24.630434532329673, "enthalpy_of_reaction_pred": -44.06050994689576, "enthalpy_of_reaction_ref": -43.435476293670945, "enthalpy_of_reaction_abs_error": 0.6250336532248184 }, "006641": { "activation_energy_pred": 84.6979697982315, "activation_energy_ref": 72.3720017777814, "activation_energy_abs_error": 12.325968020450091, "enthalpy_of_reaction_pred": 18.488974529202096, "enthalpy_of_reaction_ref": 17.27820717380382, "enthalpy_of_reaction_abs_error": 1.210767355398275 }, "010724": { "activation_energy_pred": 111.36172843718668, "activation_energy_ref": 97.32997684273869, "activation_energy_abs_error": 14.031751594447996, "enthalpy_of_reaction_pred": 128.72469964550692, "enthalpy_of_reaction_ref": 91.80152520525735, "enthalpy_of_reaction_abs_error": 36.92317444024957 }, "007793": { "activation_energy_pred": 78.7977123967139, "activation_energy_ref": 74.09002652048366, "activation_energy_abs_error": 4.707685876230244, "enthalpy_of_reaction_pred": 45.783295027853455, "enthalpy_of_reaction_ref": 50.70387973650941, "enthalpy_of_reaction_abs_error": 4.9205847086559515 }, "003101": { "activation_energy_pred": 129.7155825679074, "activation_energy_ref": 107.03184173119371, "activation_energy_abs_error": 22.683740836713696, "enthalpy_of_reaction_pred": 76.95106695045251, "enthalpy_of_reaction_ref": 56.61262914707186, "enthalpy_of_reaction_abs_error": 20.338437803380657 }, "006473": { "activation_energy_pred": 105.25879043788882, "activation_energy_ref": 99.77669091135613, "activation_energy_abs_error": 5.482099526532693, "enthalpy_of_reaction_pred": 80.77947824148578, "enthalpy_of_reaction_ref": 70.62326854240382, "enthalpy_of_reaction_abs_error": 10.156209699081955 }, "010516": { "activation_energy_pred": 107.17299608342, "activation_energy_ref": 101.17553372471593, "activation_energy_abs_error": 5.99746235870407, "enthalpy_of_reaction_pred": -7.251461386622395, "enthalpy_of_reaction_ref": -9.11715151919634, "enthalpy_of_reaction_abs_error": 1.8656901325739454 }, "004324": { "activation_energy_pred": 113.36601434840122, "activation_energy_ref": 76.5974941715831, "activation_energy_abs_error": 36.76852017681813, "enthalpy_of_reaction_pred": 100.59713668937911, "enthalpy_of_reaction_ref": 70.5327856328804, "enthalpy_of_reaction_abs_error": 30.064351056498708 }, "000784": { "activation_energy_pred": 48.08034180250252, "activation_energy_ref": 67.56577285588719, "activation_energy_abs_error": 19.485431053384673, "enthalpy_of_reaction_pred": 41.572042607702315, "enthalpy_of_reaction_ref": 44.16701099846978, "enthalpy_of_reaction_abs_error": 2.5949683907674626 }, "001656": { "activation_energy_pred": 104.4705881132686, "activation_energy_ref": 71.35419374733465, "activation_energy_abs_error": 33.11639436593396, "enthalpy_of_reaction_pred": 5.922777467960259, "enthalpy_of_reaction_ref": 2.935106807970442, "enthalpy_of_reaction_abs_error": 2.987670659989817 }, "003565": { "activation_energy_pred": 96.88132573038456, "activation_energy_ref": 81.37327106384328, "activation_energy_abs_error": 15.508054666541284, "enthalpy_of_reaction_pred": -6.080417932884302, "enthalpy_of_reaction_ref": -6.406230306514772, "enthalpy_of_reaction_abs_error": 0.32581237363046966 }, "010172": { "activation_energy_pred": 95.64272207740578, "activation_energy_ref": 89.78613728788332, "activation_energy_abs_error": 5.856584789522458, "enthalpy_of_reaction_pred": 76.25294489145745, "enthalpy_of_reaction_ref": 78.36081304843538, "enthalpy_of_reaction_abs_error": 2.107868156977929 }, "009863": { "activation_energy_pred": 140.32253385079093, "activation_energy_ref": 109.2335636226635, "activation_energy_abs_error": 31.088970228127437, "enthalpy_of_reaction_pred": 76.43310542282416, "enthalpy_of_reaction_ref": 47.13087625082699, "enthalpy_of_reaction_abs_error": 29.30222917199717 }, "006017": { "activation_energy_pred": 109.09846176218707, "activation_energy_ref": 86.65692084789043, "activation_energy_abs_error": 22.441540914296638, "enthalpy_of_reaction_pred": 63.348946833924856, "enthalpy_of_reaction_ref": 27.07744195079431, "enthalpy_of_reaction_abs_error": 36.27150488313055 }, "005692": { "activation_energy_pred": 86.87115620757686, "activation_energy_ref": 88.91749390153564, "activation_energy_abs_error": 2.046337693958776, "enthalpy_of_reaction_pred": 22.497546351631172, "enthalpy_of_reaction_ref": 19.453773279150482, "enthalpy_of_reaction_abs_error": 3.0437730724806897 }, "004740": { "activation_energy_pred": 117.89254769840045, "activation_energy_ref": 131.3640792433871, "activation_energy_abs_error": 13.471531544986647, "enthalpy_of_reaction_pred": 85.17089119300363, "enthalpy_of_reaction_ref": 93.52362932404503, "enthalpy_of_reaction_abs_error": 8.352738131041406 }, "001232": { "activation_energy_pred": 99.96657482965384, "activation_energy_ref": 98.41598046681611, "activation_energy_abs_error": 1.5505943628377281, "enthalpy_of_reaction_pred": 52.066393558488926, "enthalpy_of_reaction_ref": 53.93013329678797, "enthalpy_of_reaction_abs_error": 1.8637397382990457 }, "004572": { "activation_energy_pred": 85.13711109341239, "activation_energy_ref": 66.0450505761255, "activation_energy_abs_error": 19.092060517286882, "enthalpy_of_reaction_pred": 64.46369012162904, "enthalpy_of_reaction_ref": 62.65886456059525, "enthalpy_of_reaction_abs_error": 1.8048255610337947 }, "001000": { "activation_energy_pred": 93.32315523634315, "activation_energy_ref": 76.60820807973505, "activation_energy_abs_error": 16.714947156608105, "enthalpy_of_reaction_pred": 32.41763560878462, "enthalpy_of_reaction_ref": 36.563910643337294, "enthalpy_of_reaction_abs_error": 4.146275034552673 }, "003757": { "activation_energy_pred": 84.13496813777601, "activation_energy_ref": 64.86718440023833, "activation_energy_abs_error": 19.267783737537684, "enthalpy_of_reaction_pred": 61.727502051828196, "enthalpy_of_reaction_ref": 36.32166363179567, "enthalpy_of_reaction_abs_error": 25.405838420032524 }, "002685": { "activation_energy_pred": 127.0131745977269, "activation_energy_ref": 104.20852303362335, "activation_energy_abs_error": 22.80465156410355, "enthalpy_of_reaction_pred": 52.21277399023529, "enthalpy_of_reaction_ref": 48.795765187358484, "enthalpy_of_reaction_abs_error": 3.4170088028768077 }, "010340": { "activation_energy_pred": 119.46895234766998, "activation_energy_ref": 100.19201833271654, "activation_energy_abs_error": 19.27693401495344, "enthalpy_of_reaction_pred": 68.97896343842149, "enthalpy_of_reaction_ref": 56.18049131229054, "enthalpy_of_reaction_abs_error": 12.798472126130946 }, "006225": { "activation_energy_pred": 55.9511050156143, "activation_energy_ref": 54.25961328367703, "activation_energy_abs_error": 1.6914917319372762, "enthalpy_of_reaction_pred": 40.6599799177784, "enthalpy_of_reaction_ref": 36.004304931208026, "enthalpy_of_reaction_abs_error": 4.655674986570375 }, "011292": { "activation_energy_pred": 165.74768883673823, "activation_energy_ref": 137.15944974435843, "activation_energy_abs_error": 28.58823909237981, "enthalpy_of_reaction_pred": 29.140965944941854, "enthalpy_of_reaction_ref": 29.831585888954578, "enthalpy_of_reaction_abs_error": 0.6906199440127239 }, "008179": { "activation_energy_pred": 91.6341502549767, "activation_energy_ref": 81.31060527183581, "activation_energy_abs_error": 10.323544983140891, "enthalpy_of_reaction_pred": 79.85615551835508, "enthalpy_of_reaction_ref": 64.57385140497354, "enthalpy_of_reaction_abs_error": 15.282304113381542 }, "003591": { "activation_energy_pred": 93.81859669752885, "activation_energy_ref": 84.27005204185843, "activation_energy_abs_error": 9.548544655670412, "enthalpy_of_reaction_pred": 81.01593893888639, "enthalpy_of_reaction_ref": 74.27271184092388, "enthalpy_of_reaction_abs_error": 6.743227097962517 }, "011868": { "activation_energy_pred": 138.3858081388462, "activation_energy_ref": 125.54568510700483, "activation_energy_abs_error": 12.840123031841358, "enthalpy_of_reaction_pred": -1.3286839186621364, "enthalpy_of_reaction_ref": -0.26963265347876586, "enthalpy_of_reaction_abs_error": 1.0590512651833706 }, "002443": { "activation_energy_pred": 89.04434261692222, "activation_energy_ref": 48.567485845997, "activation_energy_abs_error": 40.476856770925224, "enthalpy_of_reaction_pred": 18.331334064278053, "enthalpy_of_reaction_ref": 17.80909127634368, "enthalpy_of_reaction_abs_error": 0.5222427879343741 }, "007131": { "activation_energy_pred": 100.07917516175075, "activation_energy_ref": 118.15707444757572, "activation_energy_abs_error": 18.07789928582497, "enthalpy_of_reaction_pred": 15.448765562789049, "enthalpy_of_reaction_ref": 18.9598935971444, "enthalpy_of_reaction_abs_error": 3.5111280343553517 }, "008945": { "activation_energy_pred": 89.38214361318387, "activation_energy_ref": 70.03013995767105, "activation_energy_abs_error": 19.352003655512817, "enthalpy_of_reaction_pred": -38.23907277782564, "enthalpy_of_reaction_ref": -37.69530867761932, "enthalpy_of_reaction_abs_error": 0.5437641002063174 }, "010186": { "activation_energy_pred": 82.26580262510106, "activation_energy_ref": 102.9323495955905, "activation_energy_abs_error": 20.666546970489435, "enthalpy_of_reaction_pred": 13.557079983671429, "enthalpy_of_reaction_ref": 16.228180047066417, "enthalpy_of_reaction_abs_error": 2.671100063394988 }, "011054": { "activation_energy_pred": 123.8828853656305, "activation_energy_ref": 88.97329712472856, "activation_energy_abs_error": 34.90958824090194, "enthalpy_of_reaction_pred": 20.087899244885193, "enthalpy_of_reaction_ref": 20.30140852756449, "enthalpy_of_reaction_abs_error": 0.21350928267929703 }, "009897": { "activation_energy_pred": 150.99704533294425, "activation_energy_ref": 144.71279807543033, "activation_energy_abs_error": 6.284247257513925, "enthalpy_of_reaction_pred": 82.60360362136271, "enthalpy_of_reaction_ref": 90.73663168930216, "enthalpy_of_reaction_abs_error": 8.133028067939449 }, "005666": { "activation_energy_pred": 103.44592509124777, "activation_energy_ref": 85.98551365939784, "activation_energy_abs_error": 17.460411431849934, "enthalpy_of_reaction_pred": 96.64486503298394, "enthalpy_of_reaction_ref": 70.0003948174126, "enthalpy_of_reaction_abs_error": 26.644470215571346 }, "000314": { "activation_energy_pred": 67.85296011753962, "activation_energy_ref": 53.935409647237975, "activation_energy_abs_error": 13.917550470301649, "enthalpy_of_reaction_pred": 3.5581704940705094, "enthalpy_of_reaction_ref": 2.8035904278804082, "enthalpy_of_reaction_abs_error": 0.7545800661901012 }, "005454": { "activation_energy_pred": 143.70054381349473, "activation_energy_ref": 131.61405472413753, "activation_energy_abs_error": 12.086489089357201, "enthalpy_of_reaction_pred": 67.19987819142989, "enthalpy_of_reaction_ref": 70.0130048081046, "enthalpy_of_reaction_abs_error": 2.813126616674708 }, "004586": { "activation_energy_pred": 117.4308863368351, "activation_energy_ref": 89.40653498360189, "activation_energy_abs_error": 28.024351353233214, "enthalpy_of_reaction_pred": 48.46318293159129, "enthalpy_of_reaction_ref": 49.09610583167523, "enthalpy_of_reaction_abs_error": 0.6329229000839405 }, "000126": { "activation_energy_pred": 94.92207995202625, "activation_energy_ref": 79.6481907304842, "activation_energy_abs_error": 15.27388922154205, "enthalpy_of_reaction_pred": 14.435362573945895, "enthalpy_of_reaction_ref": 15.760672642063582, "enthalpy_of_reaction_abs_error": 1.3253100681176875 }, "009299": { "activation_energy_pred": 127.57617625818239, "activation_energy_ref": 121.04760787871783, "activation_energy_abs_error": 6.528568379464559, "enthalpy_of_reaction_pred": 89.51726401169435, "enthalpy_of_reaction_ref": 69.1948152523546, "enthalpy_of_reaction_abs_error": 20.32244875933975 }, "002671": { "activation_energy_pred": 78.0320301384927, "activation_energy_ref": 79.94463027399615, "activation_energy_abs_error": 1.9126001355034532, "enthalpy_of_reaction_pred": -4.650393715332029, "enthalpy_of_reaction_ref": -6.053934138719342, "enthalpy_of_reaction_abs_error": 1.4035404233873123 }, "007303": { "activation_energy_pred": 94.02127729530912, "activation_energy_ref": 70.65322182755335, "activation_energy_abs_error": 23.368055467755767, "enthalpy_of_reaction_pred": 51.99883335924824, "enthalpy_of_reaction_ref": 45.83300774023519, "enthalpy_of_reaction_abs_error": 6.165825619013049 }, "011266": { "activation_energy_pred": 121.67591885663569, "activation_energy_ref": 88.17743931262521, "activation_energy_abs_error": 33.49847954401048, "enthalpy_of_reaction_pred": 30.60477026211447, "enthalpy_of_reaction_ref": 34.11879603355192, "enthalpy_of_reaction_abs_error": 3.5140257714374457 }, "005030": { "activation_energy_pred": 100.23681562668935, "activation_energy_ref": 71.57604155616718, "activation_energy_abs_error": 28.660774070522166, "enthalpy_of_reaction_pred": 82.86258438516234, "enthalpy_of_reaction_ref": 66.41931930108694, "enthalpy_of_reaction_abs_error": 16.443265084075392 }, "000542": { "activation_energy_pred": 88.66150148780434, "activation_energy_ref": 70.1760034628096, "activation_energy_abs_error": 18.48549802499474, "enthalpy_of_reaction_pred": -5.337255741091212, "enthalpy_of_reaction_ref": -5.661792940518353, "enthalpy_of_reaction_abs_error": 0.3245371994271409 }, "001490": { "activation_energy_pred": 91.89313101879088, "activation_energy_ref": 62.729096045863116, "activation_energy_abs_error": 29.164034972927766, "enthalpy_of_reaction_pred": 23.544729440065566, "enthalpy_of_reaction_ref": 22.346265355474316, "enthalpy_of_reaction_abs_error": 1.1984640845912509 }, "002215": { "activation_energy_pred": 72.94249512802344, "activation_energy_ref": 62.16711954027414, "activation_energy_abs_error": 10.775375587749295, "enthalpy_of_reaction_pred": 52.100173658138374, "enthalpy_of_reaction_ref": 47.06224303209456, "enthalpy_of_reaction_abs_error": 5.037930626043817 }, "011602": { "activation_energy_pred": 80.77947824151488, "activation_energy_ref": 52.11239077625214, "activation_energy_abs_error": 28.66708746526274, "enthalpy_of_reaction_pred": 70.73552861905773, "enthalpy_of_reaction_ref": 37.056488745176466, "enthalpy_of_reaction_abs_error": 33.679039873881266 }, "007767": { "activation_energy_pred": 112.55529195733834, "activation_energy_ref": 104.04648208391154, "activation_energy_abs_error": 8.508809873426799, "enthalpy_of_reaction_pred": 99.83145443114336, "enthalpy_of_reaction_ref": 87.24101467712899, "enthalpy_of_reaction_abs_error": 12.590439754014369 }, "002027": { "activation_energy_pred": 94.20143782664672, "activation_energy_ref": 85.03188604058232, "activation_energy_abs_error": 9.169551786064403, "enthalpy_of_reaction_pred": 40.423519220377784, "enthalpy_of_reaction_ref": 37.74248634421383, "enthalpy_of_reaction_abs_error": 2.681032876163954 }, "011430": { "activation_energy_pred": 96.76872539831675, "activation_energy_ref": 90.05545461791917, "activation_energy_abs_error": 6.713270780397579, "enthalpy_of_reaction_pred": -4.751734014193062, "enthalpy_of_reaction_ref": -2.643108964606654, "enthalpy_of_reaction_abs_error": 2.108625049586408 }, "006487": { "activation_energy_pred": 98.52529057889478, "activation_energy_ref": 80.015289595176, "activation_energy_abs_error": 18.510000983718783, "enthalpy_of_reaction_pred": 39.92807775916299, "enthalpy_of_reaction_ref": 41.397383139061276, "enthalpy_of_reaction_abs_error": 1.4693053798982874 }, "007555": { "activation_energy_pred": 93.41323550202651, "activation_energy_ref": 87.94739547735662, "activation_energy_abs_error": 5.4658400246698875, "enthalpy_of_reaction_pred": 10.719551614980446, "enthalpy_of_reaction_ref": 34.582488243846456, "enthalpy_of_reaction_abs_error": 23.86293662886601 }, "005202": { "activation_energy_pred": 87.62557843260583, "activation_energy_ref": 47.146347747329855, "activation_energy_abs_error": 40.47923068527598, "enthalpy_of_reaction_pred": 53.777918606298044, "enthalpy_of_reaction_ref": 9.388193496124586, "enthalpy_of_reaction_abs_error": 44.38972511017346 }, "000770": { "activation_energy_pred": 102.16228130541276, "activation_energy_ref": 92.18351223366335, "activation_energy_abs_error": 9.978769071749412, "enthalpy_of_reaction_pred": 19.14205645531183, "enthalpy_of_reaction_ref": 22.423718784266384, "enthalpy_of_reaction_abs_error": 3.2816623289545532 }, "008380": { "activation_energy_pred": 81.20735950343078, "activation_energy_ref": 64.95499851205386, "activation_energy_abs_error": 16.252360991376918, "enthalpy_of_reaction_pred": 66.2089952690294, "enthalpy_of_reaction_ref": 51.59591592225479, "enthalpy_of_reaction_abs_error": 14.613079346774612 }, "003768": { "activation_energy_pred": 80.34033694633399, "activation_energy_ref": 70.3763121351949, "activation_energy_abs_error": 9.964024811139097, "enthalpy_of_reaction_pred": -8.884166201925837, "enthalpy_of_reaction_ref": -6.025327802635729, "enthalpy_of_reaction_abs_error": 2.858838399290107 }, "009252": { "activation_energy_pred": 106.11455296177883, "activation_energy_ref": 90.86399458433152, "activation_energy_abs_error": 15.250558377447305, "enthalpy_of_reaction_pred": 23.57850953968591, "enthalpy_of_reaction_ref": 24.75461675936822, "enthalpy_of_reaction_abs_error": 1.176107219682308 }, "001803": { "activation_energy_pred": 75.75750343027175, "activation_energy_ref": 67.79822620196501, "activation_energy_abs_error": 7.959277228306746, "enthalpy_of_reaction_pred": -1.9817658447718713, "enthalpy_of_reaction_ref": -2.916627470374806, "enthalpy_of_reaction_abs_error": 0.9348616256029345 }, "010971": { "activation_energy_pred": 100.77729722071672, "activation_energy_ref": 81.36520518295583, "activation_energy_abs_error": 19.412092037760885, "enthalpy_of_reaction_pred": 87.22021723704529, "enthalpy_of_reaction_ref": 69.65380917387665, "enthalpy_of_reaction_abs_error": 17.566408063168637 }, "009060": { "activation_energy_pred": 117.48718650289811, "activation_energy_ref": 95.50782475052984, "activation_energy_abs_error": 21.979361752368277, "enthalpy_of_reaction_pred": 123.86036529918783, "enthalpy_of_reaction_ref": 92.86580564433825, "enthalpy_of_reaction_abs_error": 30.99455965484958 }, "002488": { "activation_energy_pred": 141.85389836723334, "activation_energy_ref": 105.55904247364379, "activation_energy_abs_error": 36.294855893589556, "enthalpy_of_reaction_pred": 124.35580676040263, "enthalpy_of_reaction_ref": 93.15528309601359, "enthalpy_of_reaction_abs_error": 31.20052366438904 }, "006814": { "activation_energy_pred": 116.7552843443118, "activation_energy_ref": 98.21357936417917, "activation_energy_abs_error": 18.541704980132636, "enthalpy_of_reaction_pred": 62.75216507384903, "enthalpy_of_reaction_ref": 34.98144388088258, "enthalpy_of_reaction_abs_error": 27.770721192966448 }, "006028": { "activation_energy_pred": 110.97888730809791, "activation_energy_ref": 90.3079731434409, "activation_energy_abs_error": 20.670914164657006, "enthalpy_of_reaction_pred": 84.91191042921855, "enthalpy_of_reaction_ref": 66.44791898559197, "enthalpy_of_reaction_abs_error": 18.463991443626583 }, "001669": { "activation_energy_pred": 69.37306460074615, "activation_energy_ref": 69.9625888162409, "activation_energy_abs_error": 0.5895242154947482, "enthalpy_of_reaction_pred": 7.10508095487603, "enthalpy_of_reaction_ref": 8.914017799252179, "enthalpy_of_reaction_abs_error": 1.8089368443761487 }, "009404": { "activation_energy_pred": 106.3172335595591, "activation_energy_ref": 80.81225489880308, "activation_energy_abs_error": 25.504978660756024, "enthalpy_of_reaction_pred": 6.238058397808345, "enthalpy_of_reaction_ref": 3.5815995494485833, "enthalpy_of_reaction_abs_error": 2.6564588483597618 }, "010529": { "activation_energy_pred": 120.05447407453903, "activation_energy_ref": 89.6363172729034, "activation_energy_abs_error": 30.418156801635632, "enthalpy_of_reaction_pred": 66.52427619887749, "enthalpy_of_reaction_ref": 68.3090985888266, "enthalpy_of_reaction_abs_error": 1.7848223899491131 }, "003902": { "activation_energy_pred": 81.22987956987345, "activation_energy_ref": 66.59708168442012, "activation_energy_abs_error": 14.632797885453328, "enthalpy_of_reaction_pred": 29.51254704085295, "enthalpy_of_reaction_ref": 33.06430524380994, "enthalpy_of_reaction_abs_error": 3.5517582029569894 }, "009636": { "activation_energy_pred": 105.97943256329745, "activation_energy_ref": 110.82949196884874, "activation_energy_abs_error": 4.850059405551292, "enthalpy_of_reaction_pred": 64.9253514832235, "enthalpy_of_reaction_ref": 64.67236838076496, "enthalpy_of_reaction_abs_error": 0.2529831024585292 }, "004129": { "activation_energy_pred": 130.99922635374242, "activation_energy_ref": 118.48535131066456, "activation_energy_abs_error": 12.51387504307786, "enthalpy_of_reaction_pred": 103.65986572223483, "enthalpy_of_reaction_ref": 69.6033535861934, "enthalpy_of_reaction_abs_error": 34.05651213604142 }, "004915": { "activation_energy_pred": 106.24967336028931, "activation_energy_ref": 89.97952440552763, "activation_energy_abs_error": 16.27014895476168, "enthalpy_of_reaction_pred": 84.76552999750129, "enthalpy_of_reaction_ref": 64.17511470601312, "enthalpy_of_reaction_abs_error": 20.59041529148817 }, "000589": { "activation_energy_pred": 108.27647933791741, "activation_energy_ref": 104.19847397177364, "activation_energy_abs_error": 4.0780053661437705, "enthalpy_of_reaction_pred": 79.56339465492056, "enthalpy_of_reaction_ref": 59.480203952640295, "enthalpy_of_reaction_abs_error": 20.083190702280262 }, "002018": { "activation_energy_pred": 107.22929624948301, "activation_energy_ref": 79.2364918825624, "activation_energy_abs_error": 27.99280436692061, "enthalpy_of_reaction_pred": -2.1844464425521437, "enthalpy_of_reaction_ref": -1.0492712288687471, "enthalpy_of_reaction_abs_error": 1.1351752136833966 }, "008522": { "activation_energy_pred": 100.39445609159884, "activation_energy_ref": 92.24818800127832, "activation_energy_abs_error": 8.146268090320518, "enthalpy_of_reaction_pred": 37.90127178156399, "enthalpy_of_reaction_ref": 29.026926441001706, "enthalpy_of_reaction_abs_error": 8.874345340562286 }, "002824": { "activation_energy_pred": 81.5676805661351, "activation_energy_ref": 72.38743888679892, "activation_energy_abs_error": 9.180241679336177, "enthalpy_of_reaction_pred": 22.981727779610083, "enthalpy_of_reaction_ref": 21.344028156250715, "enthalpy_of_reaction_abs_error": 1.6376996233593673 }, "008710": { "activation_energy_pred": 122.37404091560165, "activation_energy_ref": 68.5861490315583, "activation_energy_abs_error": 53.78789188404335, "enthalpy_of_reaction_pred": 101.22769854907528, "enthalpy_of_reaction_ref": 60.32461844617501, "enthalpy_of_reaction_abs_error": 40.903080102900276 }, "007758": { "activation_energy_pred": 103.47970519086812, "activation_energy_ref": 84.75296756497119, "activation_energy_abs_error": 18.72673762589693, "enthalpy_of_reaction_pred": 92.17463184901862, "enthalpy_of_reaction_ref": 71.17164020385826, "enthalpy_of_reaction_abs_error": 21.002991645160364 }, "005833": { "activation_energy_pred": 107.30811648195959, "activation_energy_ref": 52.094521252351115, "activation_energy_abs_error": 55.21359522960847, "enthalpy_of_reaction_pred": 17.678252138168318, "enthalpy_of_reaction_ref": 17.126031174586387, "enthalpy_of_reaction_abs_error": 0.5522209635819308 }, "008374": { "activation_energy_pred": 91.74675058707362, "activation_energy_ref": 109.70968403416919, "activation_energy_abs_error": 17.962933447095565, "enthalpy_of_reaction_pred": -4.7742540806066245, "enthalpy_of_reaction_ref": -4.5465443640132435, "enthalpy_of_reaction_abs_error": 0.22770971659338102 }, "011259": { "activation_energy_pred": 144.53378627094207, "activation_energy_ref": 130.44828410667833, "activation_energy_abs_error": 14.085502164263744, "enthalpy_of_reaction_pred": 126.11237194100977, "enthalpy_of_reaction_ref": 128.79231239313958, "enthalpy_of_reaction_abs_error": 2.679940452129813 }, "000925": { "activation_energy_pred": 126.49521307012765, "activation_energy_ref": 70.11310844152467, "activation_energy_abs_error": 56.382104628602974, "enthalpy_of_reaction_pred": 25.85303624792141, "enthalpy_of_reaction_ref": 28.879377759207273, "enthalpy_of_reaction_abs_error": 3.026341511285864 }, "000119": { "activation_energy_pred": 110.88880704241456, "activation_energy_ref": 95.95890370709822, "activation_energy_abs_error": 14.92990333531634, "enthalpy_of_reaction_pred": 93.25559503707336, "enthalpy_of_reaction_ref": 70.4337785722164, "enthalpy_of_reaction_abs_error": 22.821816464856965 }, "005659": { "activation_energy_pred": 90.78964776429348, "activation_energy_ref": 77.64241745023173, "activation_energy_abs_error": 13.147230314061744, "enthalpy_of_reaction_pred": 13.027858422836289, "enthalpy_of_reaction_ref": 11.321682582201902, "enthalpy_of_reaction_abs_error": 1.706175840634387 }, "007932": { "activation_energy_pred": 113.20837388347718, "activation_energy_ref": 82.33584282596712, "activation_energy_abs_error": 30.87253105751006, "enthalpy_of_reaction_pred": 33.50985883004614, "enthalpy_of_reaction_ref": 32.599343017151114, "enthalpy_of_reaction_abs_error": 0.9105158128950279 }, "010985": { "activation_energy_pred": 97.12904646099196, "activation_energy_ref": 85.52916832975461, "activation_energy_abs_error": 11.599878131237347, "enthalpy_of_reaction_pred": 56.54788677569013, "enthalpy_of_reaction_ref": 50.74059041994042, "enthalpy_of_reaction_abs_error": 5.807296355749713 }, "008146": { "activation_energy_pred": 63.14626623617369, "activation_energy_ref": 52.60859274523682, "activation_energy_abs_error": 10.537673490936868, "enthalpy_of_reaction_pred": 41.042821046867175, "enthalpy_of_reaction_ref": 3.69873943697894, "enthalpy_of_reaction_abs_error": 37.344081609888235 }, "009094": { "activation_energy_pred": 70.28512729067006, "activation_energy_ref": 53.47505980328424, "activation_energy_abs_error": 16.810067487385822, "enthalpy_of_reaction_pred": 44.04924991365988, "enthalpy_of_reaction_ref": 43.431775995879434, "enthalpy_of_reaction_abs_error": 0.617473917780444 }, "011857": { "activation_energy_pred": 91.7017104542465, "activation_energy_ref": 82.89624334155815, "activation_energy_abs_error": 8.805467112688348, "enthalpy_of_reaction_pred": 33.059457501687575, "enthalpy_of_reaction_ref": 35.820473213738296, "enthalpy_of_reaction_abs_error": 2.761015712050721 }, "002020": { "activation_energy_pred": 100.9124176192272, "activation_energy_ref": 77.38514987047529, "activation_energy_abs_error": 23.52726774875191, "enthalpy_of_reaction_pred": 19.243396754201967, "enthalpy_of_reaction_ref": 18.95739535652683, "enthalpy_of_reaction_abs_error": 0.2860013976751361 }, "006480": { "activation_energy_pred": 84.6304095989617, "activation_energy_ref": 64.1684012961341, "activation_energy_abs_error": 20.4620083028276, "enthalpy_of_reaction_pred": 26.01067671281635, "enthalpy_of_reaction_ref": 28.756035693746526, "enthalpy_of_reaction_abs_error": 2.7453589809301775 }, "011437": { "activation_energy_pred": 94.35907829157077, "activation_energy_ref": 63.35417935720761, "activation_energy_abs_error": 31.004898934363155, "enthalpy_of_reaction_pred": 85.21593132585986, "enthalpy_of_reaction_ref": 47.0558412434475, "enthalpy_of_reaction_abs_error": 38.16009008241235 }, "007552": { "activation_energy_pred": 93.32315523634315, "activation_energy_ref": 73.65681940951617, "activation_energy_abs_error": 19.66633582682698, "enthalpy_of_reaction_pred": 7.0938209216692485, "enthalpy_of_reaction_ref": 10.228384286223445, "enthalpy_of_reaction_abs_error": 3.1345633645541966 }, "005205": { "activation_energy_pred": 55.354323255538475, "activation_energy_ref": 54.761747413198464, "activation_energy_abs_error": 0.5925758423400111, "enthalpy_of_reaction_pred": 6.59837946051266, "enthalpy_of_reaction_ref": 1.2701511670893524, "enthalpy_of_reaction_abs_error": 5.328228293423308 }, "000777": { "activation_energy_pred": 85.75641291987267, "activation_energy_ref": 68.54032829144853, "activation_energy_abs_error": 17.21608462842414, "enthalpy_of_reaction_pred": 29.996728468802758, "enthalpy_of_reaction_ref": 11.369758465822088, "enthalpy_of_reaction_abs_error": 18.62697000298067 }, "005037": { "activation_energy_pred": 141.98901876571472, "activation_energy_ref": 133.33178485109238, "activation_energy_abs_error": 8.657233914622338, "enthalpy_of_reaction_pred": 42.41654509838554, "enthalpy_of_reaction_ref": 41.94710739713628, "enthalpy_of_reaction_abs_error": 0.4694377012492623 }, "000545": { "activation_energy_pred": 196.93798082572175, "activation_energy_ref": 115.37058603685, "activation_energy_abs_error": 81.56739478887175, "enthalpy_of_reaction_pred": 182.975539646548, "enthalpy_of_reaction_ref": 109.61354111490073, "enthalpy_of_reaction_abs_error": 73.36199853164726 }, "001497": { "activation_energy_pred": 84.56284939972102, "activation_energy_ref": 73.93787963769864, "activation_energy_abs_error": 10.624969762022374, "enthalpy_of_reaction_pred": 19.99781897920184, "enthalpy_of_reaction_ref": 19.937063801800832, "enthalpy_of_reaction_abs_error": 0.06075517740100622 }, "002212": { "activation_energy_pred": 129.9633032984857, "activation_energy_ref": 115.60800053534331, "activation_energy_abs_error": 14.35530276314239, "enthalpy_of_reaction_pred": 24.344191797892563, "enthalpy_of_reaction_ref": 24.940922181820497, "enthalpy_of_reaction_abs_error": 0.5967303839279339 }, "008728": { "activation_energy_pred": 87.33281756914221, "activation_energy_ref": 89.50138504515053, "activation_energy_abs_error": 2.1685674760083202, "enthalpy_of_reaction_pred": 32.1811749113549, "enthalpy_of_reaction_ref": 32.747202629834646, "enthalpy_of_reaction_abs_error": 0.5660277184797451 }, "011605": { "activation_energy_pred": 176.7600013151823, "activation_energy_ref": 165.65384173291386, "activation_energy_abs_error": 11.106159582268447, "enthalpy_of_reaction_pred": 166.49085102856043, "enthalpy_of_reaction_ref": 134.92282621646882, "enthalpy_of_reaction_abs_error": 31.568024812091608 }, "007760": { "activation_energy_pred": 73.32533625714132, "activation_energy_ref": 65.24617984009092, "activation_energy_abs_error": 8.079156417050399, "enthalpy_of_reaction_pred": 26.325957642693538, "enthalpy_of_reaction_ref": 27.48102402672521, "enthalpy_of_reaction_abs_error": 1.1550663840316702 }, "005453": { "activation_energy_pred": 91.4539897236682, "activation_energy_ref": 84.34798520163167, "activation_energy_abs_error": 7.106004522036528, "enthalpy_of_reaction_pred": 17.115250477712834, "enthalpy_of_reaction_ref": 17.012437907775166, "enthalpy_of_reaction_abs_error": 0.10281256993766874 }, "004581": { "activation_energy_pred": 120.92149663166492, "activation_energy_ref": 113.77201644057641, "activation_energy_abs_error": 7.149480191088514, "enthalpy_of_reaction_pred": 76.62452598736854, "enthalpy_of_reaction_ref": 65.87173692104989, "enthalpy_of_reaction_abs_error": 10.752789066318655 }, "000121": { "activation_energy_pred": 56.88568777195178, "activation_energy_ref": 64.19746207457501, "activation_energy_abs_error": 7.311774302623235, "enthalpy_of_reaction_pred": -14.39032244111877, "enthalpy_of_reaction_ref": -15.097703635896323, "enthalpy_of_reaction_abs_error": 0.7073811947775539 }, "002676": { "activation_energy_pred": 96.89258576359134, "activation_energy_ref": 100.11278691867483, "activation_energy_abs_error": 3.220201155083487, "enthalpy_of_reaction_pred": 76.98484705004375, "enthalpy_of_reaction_ref": 68.70940770101151, "enthalpy_of_reaction_abs_error": 8.27543934903224 }, "007304": { "activation_energy_pred": 87.8282590303279, "activation_energy_ref": 82.70296553603839, "activation_energy_abs_error": 5.125293494289508, "enthalpy_of_reaction_pred": 73.75321751905722, "enthalpy_of_reaction_ref": 66.71869860088918, "enthalpy_of_reaction_abs_error": 7.0345189181680325 }, "011261": { "activation_energy_pred": 126.60781340219546, "activation_energy_ref": 115.76414772804128, "activation_energy_abs_error": 10.843665674154181, "enthalpy_of_reaction_pred": 100.07917516175075, "enthalpy_of_reaction_ref": 68.3420273354568, "enthalpy_of_reaction_abs_error": 31.73714782629395 }, "003596": { "activation_energy_pred": 113.42231451446423, "activation_energy_ref": 106.03197463514516, "activation_energy_abs_error": 7.390339879319072, "enthalpy_of_reaction_pred": 26.40477787517011, "enthalpy_of_reaction_ref": 25.43525059579406, "enthalpy_of_reaction_abs_error": 0.9695272793760523 }, "002444": { "activation_energy_pred": 105.36013073677896, "activation_energy_ref": 69.93349390130606, "activation_energy_abs_error": 35.42663683547289, "enthalpy_of_reaction_pred": 27.812282026279718, "enthalpy_of_reaction_ref": 27.39379349871888, "enthalpy_of_reaction_abs_error": 0.41848852756083943 }, "010181": { "activation_energy_pred": 142.1241391642252, "activation_energy_ref": 116.50590933093918, "activation_energy_abs_error": 25.618229833286023, "enthalpy_of_reaction_pred": 81.79288123029983, "enthalpy_of_reaction_ref": 80.83637855836423, "enthalpy_of_reaction_abs_error": 0.9565026719355956 }, "008942": { "activation_energy_pred": 133.3413132612186, "activation_energy_ref": 115.13670454203384, "activation_energy_abs_error": 18.204608719184762, "enthalpy_of_reaction_pred": 79.76607525270083, "enthalpy_of_reaction_ref": 77.0588011557702, "enthalpy_of_reaction_abs_error": 2.7072740969306324 }, "007136": { "activation_energy_pred": 67.87548018395319, "activation_energy_ref": 64.63603734056232, "activation_energy_abs_error": 3.2394428433908615, "enthalpy_of_reaction_pred": 25.875556314334972, "enthalpy_of_reaction_ref": 25.985321741056396, "enthalpy_of_reaction_abs_error": 0.10976542672142386 }, "009890": { "activation_energy_pred": 119.91935367602855, "activation_energy_ref": 121.37444994141697, "activation_energy_abs_error": 1.4550962653884199, "enthalpy_of_reaction_pred": 28.57796428448637, "enthalpy_of_reaction_ref": 28.933909773797495, "enthalpy_of_reaction_abs_error": 0.35594548931112513 }, "011053": { "activation_energy_pred": 113.11829361779382, "activation_energy_ref": 79.98681942865369, "activation_energy_abs_error": 33.131474189140135, "enthalpy_of_reaction_pred": 20.71846110461047, "enthalpy_of_reaction_ref": 21.59719251448405, "enthalpy_of_reaction_abs_error": 0.8787314098735806 }, "005661": { "activation_energy_pred": 56.7505673734413, "activation_energy_ref": 45.215102886082605, "activation_energy_abs_error": 11.535464487358695, "enthalpy_of_reaction_pred": 14.367802374705207, "enthalpy_of_reaction_ref": 13.38447526175878, "enthalpy_of_reaction_abs_error": 0.9833271129464265 }, "000313": { "activation_energy_pred": 115.55046079095337, "activation_energy_ref": 113.04311671064352, "activation_energy_abs_error": 2.5073440803098492, "enthalpy_of_reaction_pred": 62.56074450930464, "enthalpy_of_reaction_ref": 63.26064712819061, "enthalpy_of_reaction_abs_error": 0.6999026188859716 }, "004575": { "activation_energy_pred": 128.9161202100513, "activation_energy_ref": 106.68401926654042, "activation_energy_abs_error": 22.232100943510886, "enthalpy_of_reaction_pred": 34.51200178565341, "enthalpy_of_reaction_ref": 39.030043242964894, "enthalpy_of_reaction_abs_error": 4.518041457311483 }, "001007": { "activation_energy_pred": 88.03093962810817, "activation_energy_ref": 65.10921153245727, "activation_energy_abs_error": 22.921728095650906, "enthalpy_of_reaction_pred": 8.940466367959743, "enthalpy_of_reaction_ref": 7.260438339959364, "enthalpy_of_reaction_abs_error": 1.680028028000379 }, "003750": { "activation_energy_pred": 83.21164541464532, "activation_energy_ref": 59.12313532450935, "activation_energy_abs_error": 24.08851009013597, "enthalpy_of_reaction_pred": 39.97311789201922, "enthalpy_of_reaction_ref": 6.893870850210078, "enthalpy_of_reaction_abs_error": 33.07924704180914 }, "002682": { "activation_energy_pred": 96.71242523228284, "activation_energy_ref": 108.7538132572372, "activation_energy_abs_error": 12.041388024954358, "enthalpy_of_reaction_pred": 15.5388458284433, "enthalpy_of_reaction_ref": 12.812674970162334, "enthalpy_of_reaction_abs_error": 2.726170858280966 }, "010347": { "activation_energy_pred": 108.02875860731001, "activation_energy_ref": 119.804304264253, "activation_energy_abs_error": 11.775545656942995, "enthalpy_of_reaction_pred": 85.77893298628624, "enthalpy_of_reaction_ref": 89.25467217434198, "enthalpy_of_reaction_abs_error": 3.4757391880557407 }, "011295": { "activation_energy_pred": 78.73015219744411, "activation_energy_ref": 67.06420674792025, "activation_energy_abs_error": 11.66594544952386, "enthalpy_of_reaction_pred": 4.886854412703542, "enthalpy_of_reaction_ref": 3.74514156463556, "enthalpy_of_reaction_abs_error": 1.1417128480679821 }, "006222": { "activation_energy_pred": 107.69095761104836, "activation_energy_ref": 100.45726739344536, "activation_energy_abs_error": 7.233690217602998, "enthalpy_of_reaction_pred": 85.28349152510054, "enthalpy_of_reaction_ref": 72.91612080766936, "enthalpy_of_reaction_abs_error": 12.367370717431186 }, "010949": { "activation_energy_pred": 99.51617350132437, "activation_energy_ref": 103.2379867961572, "activation_energy_abs_error": 3.7218132948328275, "enthalpy_of_reaction_pred": 59.34037501155399, "enthalpy_of_reaction_ref": 55.31010966200847, "enthalpy_of_reaction_abs_error": 4.030265349545516 }, "003562": { "activation_energy_pred": 114.176736739435, "activation_energy_ref": 75.2946722896595, "activation_energy_abs_error": 38.8820644497755, "enthalpy_of_reaction_pred": 104.68452874422655, "enthalpy_of_reaction_ref": 69.08819330169354, "enthalpy_of_reaction_abs_error": 35.59633544253302 }, "009058": { "activation_energy_pred": 81.0722391049203, "activation_energy_ref": 76.85092823344166, "activation_energy_abs_error": 4.221310871478636, "enthalpy_of_reaction_pred": 20.0203390456154, "enthalpy_of_reaction_ref": 19.631366423185682, "enthalpy_of_reaction_abs_error": 0.3889726224297192 }, "010175": { "activation_energy_pred": 110.25824518268928, "activation_energy_ref": 75.32968493251246, "activation_energy_abs_error": 34.928560250176815, "enthalpy_of_reaction_pred": 31.95597424719017, "enthalpy_of_reaction_ref": 28.005772216332844, "enthalpy_of_reaction_abs_error": 3.9502020308573265 }, "006010": { "activation_energy_pred": 115.70810125587741, "activation_energy_ref": 115.1198224669497, "activation_energy_abs_error": 0.5882787889277097, "enthalpy_of_reaction_pred": 44.544691374874674, "enthalpy_of_reaction_ref": 43.832524427445605, "enthalpy_of_reaction_abs_error": 0.7121669474290684 }, "009864": { "activation_energy_pred": 100.77729722071672, "activation_energy_ref": 93.95035809013643, "activation_energy_abs_error": 6.826939130580286, "enthalpy_of_reaction_pred": 51.886233027180424, "enthalpy_of_reaction_ref": 22.58260060052271, "enthalpy_of_reaction_abs_error": 29.303632426657714 }, "005695": { "activation_energy_pred": 69.92480622799485, "activation_energy_ref": 80.05096978260553, "activation_energy_abs_error": 10.126163554610685, "enthalpy_of_reaction_pred": -28.206383188604377, "enthalpy_of_reaction_ref": -27.29685213638004, "enthalpy_of_reaction_abs_error": 0.909531052224338 }, "004747": { "activation_energy_pred": 79.67599498701748, "activation_energy_ref": 62.502129516913556, "activation_energy_abs_error": 17.17386547010392, "enthalpy_of_reaction_pred": 27.33936063150759, "enthalpy_of_reaction_ref": 28.118034974875627, "enthalpy_of_reaction_abs_error": 0.7786743433680385 }, "001235": { "activation_energy_pred": 114.71721833347692, "activation_energy_ref": 106.95355522085447, "activation_energy_abs_error": 7.763663112622453, "enthalpy_of_reaction_pred": 70.30764735711273, "enthalpy_of_reaction_ref": 72.98519165147445, "enthalpy_of_reaction_abs_error": 2.6775442943617236 }, "003106": { "activation_energy_pred": 106.03573272933136, "activation_energy_ref": 80.05063958713436, "activation_energy_abs_error": 25.985093142197, "enthalpy_of_reaction_pred": 98.61537084460724, "enthalpy_of_reaction_ref": 65.48625196664943, "enthalpy_of_reaction_abs_error": 33.12911887795781 }, "006474": { "activation_energy_pred": 128.3643785828026, "activation_energy_ref": 123.65517866128357, "activation_energy_abs_error": 4.70919992151903, "enthalpy_of_reaction_pred": 78.16715053698863, "enthalpy_of_reaction_ref": 70.96138600862469, "enthalpy_of_reaction_abs_error": 7.205764528363943 }, "010511": { "activation_energy_pred": 79.51835452209343, "activation_energy_ref": 79.89911644876702, "activation_energy_abs_error": 0.38076192667358555, "enthalpy_of_reaction_pred": 10.809631880663801, "enthalpy_of_reaction_ref": 9.965546242368873, "enthalpy_of_reaction_abs_error": 0.8440856382949278 }, "004323": { "activation_energy_pred": 69.42936476680916, "activation_energy_ref": 52.33537594595691, "activation_energy_abs_error": 17.093988820852246, "enthalpy_of_reaction_pred": -19.00693605680135, "enthalpy_of_reaction_ref": -17.531153033283772, "enthalpy_of_reaction_abs_error": 1.4757830235175788 }, "000783": { "activation_energy_pred": 103.54726539013791, "activation_energy_ref": 73.23923533875495, "activation_energy_abs_error": 30.308030051382957, "enthalpy_of_reaction_pred": 49.3189454555104, "enthalpy_of_reaction_ref": 25.606176075409167, "enthalpy_of_reaction_abs_error": 23.712769380101236 }, "001651": { "activation_energy_pred": 114.01909627451096, "activation_energy_ref": 90.22690664071706, "activation_energy_abs_error": 23.792189633793896, "enthalpy_of_reaction_pred": 81.09475917136297, "enthalpy_of_reaction_ref": 80.12039548301254, "enthalpy_of_reaction_abs_error": 0.9743636883504223 }, "004111": { "activation_energy_pred": 80.28403678030008, "activation_energy_ref": 34.25328894195263, "activation_energy_abs_error": 46.03074783834745, "enthalpy_of_reaction_pred": 22.4187261191546, "enthalpy_of_reaction_ref": 23.206857481854968, "enthalpy_of_reaction_abs_error": 0.7881313627003692 }, "001463": { "activation_energy_pred": 89.06686268333578, "activation_energy_ref": 95.8146790683968, "activation_energy_abs_error": 6.747816385061014, "enthalpy_of_reaction_pred": 39.57901672969456, "enthalpy_of_reaction_ref": 36.89320513844723, "enthalpy_of_reaction_abs_error": 2.6858115912473295 }, "003334": { "activation_energy_pred": 83.95480760643841, "activation_energy_ref": 65.79795461078174, "activation_energy_abs_error": 18.156852995656664, "enthalpy_of_reaction_pred": 47.91144130437169, "enthalpy_of_reaction_ref": 40.59891231483198, "enthalpy_of_reaction_abs_error": 7.3125289895397145 }, "006646": { "activation_energy_pred": 73.68565731981653, "activation_energy_ref": 56.01376788696507, "activation_energy_abs_error": 17.671889432851458, "enthalpy_of_reaction_pred": 42.38276499873609, "enthalpy_of_reaction_ref": 36.67571061369381, "enthalpy_of_reaction_abs_error": 5.707054385042284 }, "007794": { "activation_energy_pred": 123.72524490070646, "activation_energy_ref": 116.54759265028406, "activation_energy_abs_error": 7.177652250422398, "enthalpy_of_reaction_pred": 102.48882226849673, "enthalpy_of_reaction_ref": 72.45032769578393, "enthalpy_of_reaction_abs_error": 30.038494572712807 }, "010723": { "activation_energy_pred": 106.7451148215041, "activation_energy_ref": 97.63621375407092, "activation_energy_abs_error": 9.10890106743318, "enthalpy_of_reaction_pred": 8.557625238870969, "enthalpy_of_reaction_ref": 9.24668139257119, "enthalpy_of_reaction_abs_error": 0.6890561537002213 }, "008141": { "activation_energy_pred": 121.90111952085863, "activation_energy_ref": 84.7186674590921, "activation_energy_abs_error": 37.182452061766526, "enthalpy_of_reaction_pred": 96.54352473412291, "enthalpy_of_reaction_ref": 75.96503806352848, "enthalpy_of_reaction_abs_error": 20.57848667059443 }, "010982": { "activation_energy_pred": 68.03312064887723, "activation_energy_ref": 58.1193422783399, "activation_energy_abs_error": 9.91377837053733, "enthalpy_of_reaction_pred": -21.258942698623287, "enthalpy_of_reaction_ref": -17.409074332623277, "enthalpy_of_reaction_abs_error": 3.8498683660000097 }, "007935": { "activation_energy_pred": 66.32159560112632, "activation_energy_ref": 53.88606977136806, "activation_energy_abs_error": 12.435525829758262, "enthalpy_of_reaction_pred": 22.542586484458297, "enthalpy_of_reaction_ref": 28.92842760021449, "enthalpy_of_reaction_abs_error": 6.385841115756193 }, "011850": { "activation_energy_pred": 69.47440489966539, "activation_energy_ref": 94.69424180447822, "activation_energy_abs_error": 25.219836904812837, "enthalpy_of_reaction_pred": 19.074496256100247, "enthalpy_of_reaction_ref": 14.208904394967249, "enthalpy_of_reaction_abs_error": 4.865591861132998 }, "009093": { "activation_energy_pred": 96.63360499977716, "activation_energy_ref": 83.94123734047753, "activation_energy_abs_error": 12.692367659299634, "enthalpy_of_reaction_pred": 68.30336144589819, "enthalpy_of_reaction_ref": 63.199379050696734, "enthalpy_of_reaction_abs_error": 5.103982395201456 }, "007109": { "activation_energy_pred": 90.1027857385634, "activation_energy_ref": 97.01234737178311, "activation_energy_abs_error": 6.90956163321971, "enthalpy_of_reaction_pred": 81.02719897209317, "enthalpy_of_reaction_ref": 71.1219856319367, "enthalpy_of_reaction_abs_error": 9.905213340156479 }, "008373": { "activation_energy_pred": 78.16715053701773, "activation_energy_ref": 65.94416676022229, "activation_energy_abs_error": 12.222983776795445, "enthalpy_of_reaction_pred": 8.827866035862826, "enthalpy_of_reaction_ref": 6.559929082926828, "enthalpy_of_reaction_abs_error": 2.2679369529359974 }, "002649": { "activation_energy_pred": 91.49902985649533, "activation_energy_ref": 94.54677582843578, "activation_energy_abs_error": 3.047745971940458, "enthalpy_of_reaction_pred": -15.043404367228504, "enthalpy_of_reaction_ref": -12.279644157853909, "enthalpy_of_reaction_abs_error": 2.7637602093745954 }, "000922": { "activation_energy_pred": 66.00631467127823, "activation_energy_ref": 54.72682902228553, "activation_energy_abs_error": 11.279485648992704, "enthalpy_of_reaction_pred": 2.2970467746490613, "enthalpy_of_reaction_ref": 3.246250341151608, "enthalpy_of_reaction_abs_error": 0.9492035665025469 }, "008717": { "activation_energy_pred": 97.01644612889504, "activation_energy_ref": 82.87048169405898, "activation_energy_abs_error": 14.14596443483606, "enthalpy_of_reaction_pred": 74.90174090638175, "enthalpy_of_reaction_ref": 69.72241114263306, "enthalpy_of_reaction_abs_error": 5.179329763748683 }, "005008": { "activation_energy_pred": 98.18748958263313, "activation_energy_ref": 66.8654351599107, "activation_energy_abs_error": 31.32205442272243, "enthalpy_of_reaction_pred": 72.6609942977957, "enthalpy_of_reaction_ref": 47.438297899992904, "enthalpy_of_reaction_abs_error": 25.222696397802792 }, "005834": { "activation_energy_pred": 114.4244574700715, "activation_energy_ref": 100.22225500116474, "activation_energy_abs_error": 14.202202468906762, "enthalpy_of_reaction_pred": 61.43474118842278, "enthalpy_of_reaction_ref": 50.009964411583496, "enthalpy_of_reaction_abs_error": 11.42477677683928 }, "000748": { "activation_energy_pred": 92.37731244676979, "activation_energy_ref": 88.3225872059702, "activation_energy_abs_error": 4.054725240799598, "enthalpy_of_reaction_pred": -2.139406309725018, "enthalpy_of_reaction_ref": -0.4055138638068456, "enthalpy_of_reaction_abs_error": 1.7338924459181726 }, "008525": { "activation_energy_pred": 105.30383057074505, "activation_energy_ref": 72.73289043252589, "activation_energy_abs_error": 32.57094013821916, "enthalpy_of_reaction_pred": -4.751734014222166, "enthalpy_of_reaction_ref": -3.9040590233635157, "enthalpy_of_reaction_abs_error": 0.8476749908586498 }, "011408": { "activation_energy_pred": 94.78695955351577, "activation_energy_ref": 105.22566094683134, "activation_energy_abs_error": 10.438701393315569, "enthalpy_of_reaction_pred": 62.4031040443806, "enthalpy_of_reaction_ref": 64.64172929053893, "enthalpy_of_reaction_abs_error": 2.2386252461583354 }, "002823": { "activation_energy_pred": 73.74195748585043, "activation_energy_ref": 60.8438845249475, "activation_energy_abs_error": 12.898072960902937, "enthalpy_of_reaction_pred": -2.353346940682968, "enthalpy_of_reaction_ref": -1.3573838286974933, "enthalpy_of_reaction_abs_error": 0.9959631119854748 }, "009631": { "activation_energy_pred": 109.67272345584934, "activation_energy_ref": 96.86056444456335, "activation_energy_abs_error": 12.812159011285985, "enthalpy_of_reaction_pred": 105.01106970731053, "enthalpy_of_reaction_ref": 74.28795881458791, "enthalpy_of_reaction_abs_error": 30.723110892722616 }, "006679": { "activation_energy_pred": 99.29097283713054, "activation_energy_ref": 77.10591776561341, "activation_energy_abs_error": 22.185055071517127, "enthalpy_of_reaction_pred": 99.94405476324027, "enthalpy_of_reaction_ref": 72.71451488501043, "enthalpy_of_reaction_abs_error": 27.229539878229843 }, "004912": { "activation_energy_pred": 77.8180895075493, "activation_energy_ref": 69.76847529358929, "activation_energy_abs_error": 8.049614213960012, "enthalpy_of_reaction_pred": 26.292177543073194, "enthalpy_of_reaction_ref": 27.806217057281174, "enthalpy_of_reaction_abs_error": 1.5140395142079797 }, "009403": { "activation_energy_pred": 122.03623991934, "activation_energy_ref": 110.87085212080274, "activation_energy_abs_error": 11.165387798537267, "enthalpy_of_reaction_pred": 25.537755318073323, "enthalpy_of_reaction_ref": 25.61693139912677, "enthalpy_of_reaction_abs_error": 0.07917608105344698 }, "003139": { "activation_energy_pred": 168.87797806883464, "activation_energy_ref": 127.8214658521756, "activation_energy_abs_error": 41.05651221665903, "enthalpy_of_reaction_pred": 102.22984150465345, "enthalpy_of_reaction_ref": 96.70063104800647, "enthalpy_of_reaction_abs_error": 5.529210456646979 }, "003905": { "activation_energy_pred": 101.07005808415124, "activation_energy_ref": 90.92676573520293, "activation_energy_abs_error": 10.143292348948307, "enthalpy_of_reaction_pred": 55.10660252496018, "enthalpy_of_reaction_ref": 56.03486230742419, "enthalpy_of_reaction_abs_error": 0.9282597824640106 }, "007599": { "activation_energy_pred": 83.68456680941745, "activation_energy_ref": 72.59133904683404, "activation_energy_abs_error": 11.09322776258341, "enthalpy_of_reaction_pred": 65.3532327451394, "enthalpy_of_reaction_ref": 52.33089069664129, "enthalpy_of_reaction_abs_error": 13.022342048498103 }, "004778": { "activation_energy_pred": 73.55053692130605, "activation_energy_ref": 66.53434416800155, "activation_energy_abs_error": 7.0161927533044945, "enthalpy_of_reaction_pred": 26.258397443423746, "enthalpy_of_reaction_ref": 28.49398630374344, "enthalpy_of_reaction_abs_error": 2.2355888603196945 }, "010976": { "activation_energy_pred": 104.5381483125384, "activation_energy_ref": 68.84900539877708, "activation_energy_abs_error": 35.689142913761316, "enthalpy_of_reaction_pred": -45.73825489502633, "enthalpy_of_reaction_ref": -36.36752108117798, "enthalpy_of_reaction_abs_error": 9.370733813848346 }, "006813": { "activation_energy_pred": 104.8421692091506, "activation_energy_ref": 97.72386916875257, "activation_energy_abs_error": 7.118300040398026, "enthalpy_of_reaction_pred": 25.177434255339904, "enthalpy_of_reaction_ref": 24.62247876843321, "enthalpy_of_reaction_abs_error": 0.5549554869066924 }, "009067": { "activation_energy_pred": 98.25504978190293, "activation_energy_ref": 93.92319113519625, "activation_energy_abs_error": 4.331858646706678, "enthalpy_of_reaction_pred": 24.501832262816606, "enthalpy_of_reaction_ref": 24.866588353499537, "enthalpy_of_reaction_abs_error": 0.36475609068293124 }, "008989": { "activation_energy_pred": 126.67537360146525, "activation_energy_ref": 99.165602064837, "activation_energy_abs_error": 27.50977153662825, "enthalpy_of_reaction_pred": 97.9622889184684, "enthalpy_of_reaction_ref": 90.3349167049746, "enthalpy_of_reaction_abs_error": 7.6273722134938 }, "011098": { "activation_energy_pred": 126.92309433204355, "activation_energy_ref": 94.48109309640131, "activation_energy_abs_error": 32.44200123564224, "enthalpy_of_reaction_pred": 93.30063516992959, "enthalpy_of_reaction_ref": 80.14887104611262, "enthalpy_of_reaction_abs_error": 13.151764123816974 }, "008387": { "activation_energy_pred": 69.77842579627759, "activation_energy_ref": 49.3623115933442, "activation_energy_abs_error": 20.416114202933386, "enthalpy_of_reaction_pred": -18.736695259809494, "enthalpy_of_reaction_ref": -19.198358985740924, "enthalpy_of_reaction_abs_error": 0.46166372593143024 }, "009255": { "activation_energy_pred": 81.22987956987345, "activation_energy_ref": 67.45693987575942, "activation_energy_abs_error": 13.77293969411403, "enthalpy_of_reaction_pred": 28.08252282330068, "enthalpy_of_reaction_ref": 26.51946763775777, "enthalpy_of_reaction_abs_error": 1.5630551855429076 }, "010378": { "activation_energy_pred": 79.42827425641008, "activation_energy_ref": 73.03378479115781, "activation_energy_abs_error": 6.3944894652522635, "enthalpy_of_reaction_pred": -10.043949622457149, "enthalpy_of_reaction_ref": -11.966001693712315, "enthalpy_of_reaction_abs_error": 1.922052071255166 }, "005498": { "activation_energy_pred": 137.5863457809901, "activation_energy_ref": 94.3300193803152, "activation_energy_abs_error": 43.25632640067488, "enthalpy_of_reaction_pred": 82.33336282434175, "enthalpy_of_reaction_ref": 65.6486663473188, "enthalpy_of_reaction_abs_error": 16.684696477022953 }, "001804": { "activation_energy_pred": 104.17782724983408, "activation_energy_ref": 95.43355750103365, "activation_energy_abs_error": 8.744269748800434, "enthalpy_of_reaction_pred": 60.17361746900133, "enthalpy_of_reaction_ref": 55.48543103353586, "enthalpy_of_reaction_abs_error": 4.688186435465468 }, "001038": { "activation_energy_pred": 94.50545872328803, "activation_energy_ref": 81.95106275295257, "activation_energy_abs_error": 12.554395970335463, "enthalpy_of_reaction_pred": 76.45562548923772, "enthalpy_of_reaction_ref": 62.88490425806958, "enthalpy_of_reaction_abs_error": 13.570721231168136 }, "001098": { "activation_energy_pred": 58.394532221980626, "activation_energy_ref": 61.70121604940505, "activation_energy_abs_error": 3.306683827424422, "enthalpy_of_reaction_pred": -5.956557567551499, "enthalpy_of_reaction_ref": -2.9532162286923267, "enthalpy_of_reaction_abs_error": 3.0033413388591725 }, "005438": { "activation_energy_pred": 104.51562824609573, "activation_energy_ref": 83.44892919319682, "activation_energy_abs_error": 21.06669905289891, "enthalpy_of_reaction_pred": 78.6175518653763, "enthalpy_of_reaction_ref": 61.89930842121248, "enthalpy_of_reaction_abs_error": 16.718243444163818 }, "000976": { "activation_energy_pred": 94.73065938745276, "activation_energy_ref": 82.772508266964, "activation_energy_abs_error": 11.958151120488765, "enthalpy_of_reaction_pred": 40.8401404490869, "enthalpy_of_reaction_ref": 37.72964944608975, "enthalpy_of_reaction_abs_error": 3.1104910029971506 }, "008327": { "activation_energy_pred": 125.34668968280312, "activation_energy_ref": 103.69316564849578, "activation_energy_abs_error": 21.65352403430734, "enthalpy_of_reaction_pred": 76.23042482504388, "enthalpy_of_reaction_ref": 84.59269926659181, "enthalpy_of_reaction_abs_error": 8.362274441547925 }, "008929": { "activation_energy_pred": 128.1166578521952, "activation_energy_ref": 112.96479725607787, "activation_energy_abs_error": 15.15186059611733, "enthalpy_of_reaction_pred": 48.147902001743205, "enthalpy_of_reaction_ref": 47.12669697514502, "enthalpy_of_reaction_abs_error": 1.0212050265981816 }, "011038": { "activation_energy_pred": 102.10598113937886, "activation_energy_ref": 71.42852355961804, "activation_energy_abs_error": 30.677457579760812, "enthalpy_of_reaction_pred": -8.309904508234467, "enthalpy_of_reaction_ref": -6.397574754868401, "enthalpy_of_reaction_abs_error": 1.9123297533660661 }, "007961": { "activation_energy_pred": 151.19972593069542, "activation_energy_ref": 94.34442869151826, "activation_energy_abs_error": 56.85529723917716, "enthalpy_of_reaction_pred": 63.30390670109773, "enthalpy_of_reaction_ref": 65.2787493376527, "enthalpy_of_reaction_abs_error": 1.9748426365549676 }, "008115": { "activation_energy_pred": 127.77885685593355, "activation_energy_ref": 80.21116384663037, "activation_energy_abs_error": 47.567693009303184, "enthalpy_of_reaction_pred": 101.94834067445481, "enthalpy_of_reaction_ref": 64.24271303616115, "enthalpy_of_reaction_abs_error": 37.70562763829366 }, "011804": { "activation_energy_pred": 92.60251311096363, "activation_energy_ref": 58.36505038102041, "activation_energy_abs_error": 34.23746272994322, "enthalpy_of_reaction_pred": 17.63321200531209, "enthalpy_of_reaction_ref": 16.358483200368937, "enthalpy_of_reaction_abs_error": 1.2747288049431518 }, "000378": { "activation_energy_pred": 59.97093687125016, "activation_energy_ref": 58.887007157638436, "activation_energy_abs_error": 1.0839297136117239, "enthalpy_of_reaction_pred": 16.799969547864748, "enthalpy_of_reaction_ref": 13.307441323064268, "enthalpy_of_reaction_abs_error": 3.4925282248004805 }, "002877": { "activation_energy_pred": 112.38639145920752, "activation_energy_ref": 96.50656163928215, "activation_energy_abs_error": 15.879829819925362, "enthalpy_of_reaction_pred": 4.920634512323886, "enthalpy_of_reaction_ref": -0.5285334521613549, "enthalpy_of_reaction_abs_error": 5.449167964485241 }, "007539": { "activation_energy_pred": 121.96867972007021, "activation_energy_ref": 95.3802547773812, "activation_energy_abs_error": 26.588424942689016, "enthalpy_of_reaction_pred": 54.611161063745385, "enthalpy_of_reaction_ref": 54.61405879678205, "enthalpy_of_reaction_abs_error": 0.0028977330366615206 }, "008571": { "activation_energy_pred": 133.44265356007963, "activation_energy_ref": 108.42355189565569, "activation_energy_abs_error": 25.019101664423943, "enthalpy_of_reaction_pred": 30.233189166232478, "enthalpy_of_reaction_ref": 32.17667511574109, "enthalpy_of_reaction_abs_error": 1.943485949508613 }, "003199": { "activation_energy_pred": 85.91405338479672, "activation_energy_ref": 123.63832131019444, "activation_energy_abs_error": 37.724267925397726, "enthalpy_of_reaction_pred": 67.15483805857366, "enthalpy_of_reaction_ref": 66.45300695774495, "enthalpy_of_reaction_abs_error": 0.7018311008287128 }, "005860": { "activation_energy_pred": 140.0410330205632, "activation_energy_ref": 106.19491788078449, "activation_energy_abs_error": 33.8461151397787, "enthalpy_of_reaction_pred": 23.195668410597136, "enthalpy_of_reaction_ref": 25.781421957566636, "enthalpy_of_reaction_abs_error": 2.5857535469694994 }, "009691": { "activation_energy_pred": 98.99821197369602, "activation_energy_ref": 81.25000812739017, "activation_energy_abs_error": 17.74820384630584, "enthalpy_of_reaction_pred": 87.87329916318413, "enthalpy_of_reaction_ref": 69.00202753170743, "enthalpy_of_reaction_abs_error": 18.871271631476702 }, "002279": { "activation_energy_pred": 92.91779404081171, "activation_energy_ref": 81.94215412673657, "activation_energy_abs_error": 10.975639914075145, "enthalpy_of_reaction_pred": 2.6123277044971474, "enthalpy_of_reaction_ref": 1.7084036422311328, "enthalpy_of_reaction_abs_error": 0.9039240622660145 }, "008743": { "activation_energy_pred": 61.61490171976038, "activation_energy_ref": 60.01999272807734, "activation_energy_abs_error": 1.5949089916830417, "enthalpy_of_reaction_pred": -0.06756019924068823, "enthalpy_of_reaction_ref": -0.862340179446619, "enthalpy_of_reaction_abs_error": 0.7947799802059308 }, "002883": { "activation_energy_pred": 85.26097145868698, "activation_energy_ref": 63.63402742531616, "activation_energy_abs_error": 21.62694403337082, "enthalpy_of_reaction_pred": 58.743593251449056, "enthalpy_of_reaction_ref": 40.566049895918695, "enthalpy_of_reaction_abs_error": 18.17754335553036 }, "003951": { "activation_energy_pred": 117.53222663572524, "activation_energy_ref": 97.49817918235203, "activation_energy_abs_error": 20.034047453373205, "enthalpy_of_reaction_pred": -0.47292139480123296, "enthalpy_of_reaction_ref": -1.0519457368645817, "enthalpy_of_reaction_abs_error": 0.5790243420633487 }, "009457": { "activation_energy_pred": 98.90813170804176, "activation_energy_ref": 62.53129785050987, "activation_energy_abs_error": 36.37683385753189, "enthalpy_of_reaction_pred": 77.15374754820368, "enthalpy_of_reaction_ref": 53.08998567931121, "enthalpy_of_reaction_abs_error": 24.06376186889247 }, "008585": { "activation_energy_pred": 136.44908242690144, "activation_energy_ref": 114.72608331602532, "activation_energy_abs_error": 21.722999110876117, "enthalpy_of_reaction_pred": 98.99821197369602, "enthalpy_of_reaction_ref": 82.25731572852237, "enthalpy_of_reaction_abs_error": 16.740896245173644 }, "004348": { "activation_energy_pred": 90.20412603745353, "activation_energy_ref": 84.93633354493068, "activation_energy_abs_error": 5.267792492522858, "enthalpy_of_reaction_pred": 0.33780099629075266, "enthalpy_of_reaction_ref": -1.583887632121332, "enthalpy_of_reaction_abs_error": 1.9216886284120847 }, "004946": { "activation_energy_pred": 126.51773313654121, "activation_energy_ref": 103.38193005960784, "activation_energy_abs_error": 23.13580307693337, "enthalpy_of_reaction_pred": 28.63426445054938, "enthalpy_of_reaction_ref": 28.508196317998227, "enthalpy_of_reaction_abs_error": 0.12606813255115412 }, "001408": { "activation_energy_pred": 128.4319387820724, "activation_energy_ref": 115.23555842760834, "activation_energy_abs_error": 13.196380354464054, "enthalpy_of_reaction_pred": 101.3402988811722, "enthalpy_of_reaction_ref": 67.57914646281279, "enthalpy_of_reaction_abs_error": 33.761152418359416 }, "005894": { "activation_energy_pred": 133.73541442351416, "activation_energy_ref": 80.07516290750937, "activation_energy_abs_error": 53.66025151600479, "enthalpy_of_reaction_pred": 107.92741830844898, "enthalpy_of_reaction_ref": 63.50288372312207, "enthalpy_of_reaction_abs_error": 44.42453458532691 }, "010748": { "activation_energy_pred": 157.21258366430993, "activation_energy_ref": 118.0641711713688, "activation_energy_abs_error": 39.148412492941134, "enthalpy_of_reaction_pred": 98.02984911770909, "enthalpy_of_reaction_ref": 68.87747807533015, "enthalpy_of_reaction_abs_error": 29.152371042378945 }, "009665": { "activation_energy_pred": 110.07808465138078, "activation_energy_ref": 110.93046777771087, "activation_energy_abs_error": 0.8523831263300963, "enthalpy_of_reaction_pred": 114.94241899767076, "enthalpy_of_reaction_ref": 84.40963675020612, "enthalpy_of_reaction_abs_error": 30.532782247464638 }, "001850": { "activation_energy_pred": 139.06141013136948, "activation_energy_ref": 114.00941550233983, "activation_energy_abs_error": 25.05199462902965, "enthalpy_of_reaction_pred": 91.0261084616941, "enthalpy_of_reaction_ref": 71.55679703355418, "enthalpy_of_reaction_abs_error": 19.469311428139918 }, "000982": { "activation_energy_pred": 115.21265979466261, "activation_energy_ref": 94.8380682884017, "activation_energy_abs_error": 20.374591506260913, "enthalpy_of_reaction_pred": 23.38708897511242, "enthalpy_of_reaction_ref": 21.486458117928123, "enthalpy_of_reaction_abs_error": 1.9006308571842965 }, "006249": { "activation_energy_pred": 106.1933731942554, "activation_energy_ref": 81.4673738872225, "activation_energy_abs_error": 24.725999307032907, "enthalpy_of_reaction_pred": 79.92371571762487, "enthalpy_of_reaction_ref": 47.9557206070167, "enthalpy_of_reaction_abs_error": 31.96799511060817 }, "009201": { "activation_energy_pred": 70.42024768918054, "activation_energy_ref": 57.883091433381196, "activation_energy_abs_error": 12.537156255799346, "enthalpy_of_reaction_pred": 53.3725574107375, "enthalpy_of_reaction_ref": 47.25033114620601, "enthalpy_of_reaction_abs_error": 6.122226264531491 }, "007995": { "activation_energy_pred": 103.96388661887613, "activation_energy_ref": 78.45188575412612, "activation_energy_abs_error": 25.512000864750007, "enthalpy_of_reaction_pred": 74.20361884744489, "enthalpy_of_reaction_ref": 54.87406131380703, "enthalpy_of_reaction_abs_error": 19.329557533637853 }, "003509": { "activation_energy_pred": 83.06526498292806, "activation_energy_ref": 68.33968421522877, "activation_energy_abs_error": 14.725580767699284, "enthalpy_of_reaction_pred": 55.03904232569039, "enthalpy_of_reaction_ref": 57.59460074035451, "enthalpy_of_reaction_abs_error": 2.5555584146641195 }, "010922": { "activation_energy_pred": 129.85070296638878, "activation_energy_ref": 104.67483641367289, "activation_energy_abs_error": 25.17586655271589, "enthalpy_of_reaction_pred": 21.14634236652637, "enthalpy_of_reaction_ref": 24.18508478894364, "enthalpy_of_reaction_abs_error": 3.038742422417272 }, "009033": { "activation_energy_pred": 79.58591472136322, "activation_energy_ref": 55.57810897115269, "activation_energy_abs_error": 24.007805750210537, "enthalpy_of_reaction_pred": 23.82623027029331, "enthalpy_of_reaction_ref": 26.068188505683793, "enthalpy_of_reaction_abs_error": 2.2419582353904843 }, "006847": { "activation_energy_pred": 89.02182255050866, "activation_energy_ref": 87.57563120537088, "activation_energy_abs_error": 1.4461913451377768, "enthalpy_of_reaction_pred": 42.67552586219972, "enthalpy_of_reaction_ref": 43.31558565568412, "enthalpy_of_reaction_abs_error": 0.6400597934843972 }, "011651": { "activation_energy_pred": 114.78477853271761, "activation_energy_ref": 128.53258692158852, "activation_energy_abs_error": 13.747808388870908, "enthalpy_of_reaction_pred": 83.84220727434149, "enthalpy_of_reaction_ref": 91.529899016954, "enthalpy_of_reaction_abs_error": 7.687691742612515 }, "010783": { "activation_energy_pred": 99.0657721729367, "activation_energy_ref": 84.81133177975425, "activation_energy_abs_error": 14.254440393182449, "enthalpy_of_reaction_pred": 83.95480760643841, "enthalpy_of_reaction_ref": 51.21724182990147, "enthalpy_of_reaction_abs_error": 32.73756577653694 }, "007734": { "activation_energy_pred": 148.5648781597847, "activation_energy_ref": 126.97347681384417, "activation_energy_abs_error": 21.59140134594054, "enthalpy_of_reaction_pred": 67.96556044963654, "enthalpy_of_reaction_ref": 65.60000512292027, "enthalpy_of_reaction_abs_error": 2.365555326716276 }, "002246": { "activation_energy_pred": 93.91993699641898, "activation_energy_ref": 75.91273772355635, "activation_energy_abs_error": 18.007199272862636, "enthalpy_of_reaction_pred": -13.331879319477594, "enthalpy_of_reaction_ref": -13.954907519946573, "enthalpy_of_reaction_abs_error": 0.6230282004689798 }, "003394": { "activation_energy_pred": 84.36016880196985, "activation_energy_ref": 77.35931354932836, "activation_energy_abs_error": 7.000855252641486, "enthalpy_of_reaction_pred": 51.52591196447611, "enthalpy_of_reaction_ref": 53.36941005309927, "enthalpy_of_reaction_abs_error": 1.8434980886231642 }, "000511": { "activation_energy_pred": 123.25232350590522, "activation_energy_ref": 101.56392749916995, "activation_energy_abs_error": 21.688396006735275, "enthalpy_of_reaction_pred": 94.59553898897138, "enthalpy_of_reaction_ref": 92.61880970405764, "enthalpy_of_reaction_abs_error": 1.9767292849137448 }, "005063": { "activation_energy_pred": 91.22878905947437, "activation_energy_ref": 65.12359197830665, "activation_energy_abs_error": 26.105197081167717, "enthalpy_of_reaction_pred": -9.413387762731872, "enthalpy_of_reaction_ref": -5.870069414231693, "enthalpy_of_reaction_abs_error": 3.543318348500179 }, "000723": { "activation_energy_pred": 70.64544835337438, "activation_energy_ref": 81.52184835914522, "activation_energy_abs_error": 10.876400005770847, "enthalpy_of_reaction_pred": 80.00253595007234, "enthalpy_of_reaction_ref": 64.16972502734279, "enthalpy_of_reaction_abs_error": 15.83281092272955 }, "004383": { "activation_energy_pred": 108.4678999024618, "activation_energy_ref": 86.45580312755192, "activation_energy_abs_error": 22.012096774909878, "enthalpy_of_reaction_pred": 44.56721144128824, "enthalpy_of_reaction_ref": 47.977761311718496, "enthalpy_of_reaction_abs_error": 3.410549870430259 }, "005251": { "activation_energy_pred": 83.80842717472115, "activation_energy_ref": 58.283549579035025, "activation_energy_abs_error": 25.52487759568612, "enthalpy_of_reaction_pred": 43.880349415529054, "enthalpy_of_reaction_ref": 37.27306083106669, "enthalpy_of_reaction_abs_error": 6.607288584462367 }, "002848": { "activation_energy_pred": 86.8486361411633, "activation_energy_ref": 86.78482572280336, "activation_energy_abs_error": 0.06381041835993528, "enthalpy_of_reaction_pred": 79.540874588507, "enthalpy_of_reaction_ref": 69.66089695587289, "enthalpy_of_reaction_abs_error": 9.879977632634109 }, "011463": { "activation_energy_pred": 105.66415163342026, "activation_energy_ref": 76.2147442799469, "activation_energy_abs_error": 29.44940735347336, "enthalpy_of_reaction_pred": -4.729213947808603, "enthalpy_of_reaction_ref": -2.9723538236285094, "enthalpy_of_reaction_abs_error": 1.7568601241800934 }, "007506": { "activation_energy_pred": 91.4539897236391, "activation_energy_ref": 92.34417498446419, "activation_energy_abs_error": 0.890185260825092, "enthalpy_of_reaction_pred": 65.33071267872583, "enthalpy_of_reaction_ref": 54.57239016125095, "enthalpy_of_reaction_abs_error": 10.75832251747488 }, "002074": { "activation_energy_pred": 135.03031824255595, "activation_energy_ref": 110.66783524310449, "activation_energy_abs_error": 24.36248299945146, "enthalpy_of_reaction_pred": 29.962948369211517, "enthalpy_of_reaction_ref": 31.206120868679136, "enthalpy_of_reaction_abs_error": 1.2431724994676188 }, "001295": { "activation_energy_pred": 125.95473147605662, "activation_energy_ref": 105.90170624587336, "activation_energy_abs_error": 20.053025230183266, "enthalpy_of_reaction_pred": 11.462713806773536, "enthalpy_of_reaction_ref": 10.666308762185508, "enthalpy_of_reaction_abs_error": 0.7964050445880275 }, "000347": { "activation_energy_pred": 114.69469826706336, "activation_energy_ref": 75.87994251091732, "activation_energy_abs_error": 38.81475575614604, "enthalpy_of_reaction_pred": 92.95157414046116, "enthalpy_of_reaction_ref": 68.68555261546862, "enthalpy_of_reaction_abs_error": 24.26602152499254 }, "005635": { "activation_energy_pred": 78.87653262919048, "activation_energy_ref": 56.15516201878199, "activation_energy_abs_error": 22.721370610408485, "enthalpy_of_reaction_pred": 49.24012522303383, "enthalpy_of_reaction_ref": 13.856491196638672, "enthalpy_of_reaction_abs_error": 35.38363402639516 }, "007162": { "activation_energy_pred": 123.45500410365639, "activation_energy_ref": 114.65562762162881, "activation_energy_abs_error": 8.799376482027583, "enthalpy_of_reaction_pred": 75.89262382878223, "enthalpy_of_reaction_ref": 61.798028646822786, "enthalpy_of_reaction_abs_error": 14.094595181959448 }, "008916": { "activation_energy_pred": 77.33390807954129, "activation_energy_ref": 73.48335276771104, "activation_energy_abs_error": 3.8505553118302487, "enthalpy_of_reaction_pred": 30.85249099272187, "enthalpy_of_reaction_ref": 32.73335939485696, "enthalpy_of_reaction_abs_error": 1.8808684021350928 }, "011007": { "activation_energy_pred": 100.95745775205432, "activation_energy_ref": 92.37579939002171, "activation_energy_abs_error": 8.581658362032613, "enthalpy_of_reaction_pred": 27.024079701659502, "enthalpy_of_reaction_ref": 29.343316518032225, "enthalpy_of_reaction_abs_error": 2.3192368163727224 }, "002410": { "activation_energy_pred": 84.96821059525246, "activation_energy_ref": 64.2592295241484, "activation_energy_abs_error": 20.708981071104063, "enthalpy_of_reaction_pred": 59.19399457980762, "enthalpy_of_reaction_ref": 35.03429479766055, "enthalpy_of_reaction_abs_error": 24.159699782147072 }, "007350": { "activation_energy_pred": 56.54788677569013, "activation_energy_ref": 40.77922621436301, "activation_energy_abs_error": 15.768660561327124, "enthalpy_of_reaction_pred": -9.030546633613994, "enthalpy_of_reaction_ref": -8.860946375643834, "enthalpy_of_reaction_abs_error": 0.16960025797015987 }, "006282": { "activation_energy_pred": 101.20517848266172, "activation_energy_ref": 88.0257667642145, "activation_energy_abs_error": 13.179411718447227, "enthalpy_of_reaction_pred": 92.89527397439815, "enthalpy_of_reaction_ref": 58.57198454919853, "enthalpy_of_reaction_abs_error": 34.32328942519962 }, "011235": { "activation_energy_pred": 111.92473009764217, "activation_energy_ref": 89.03076607178082, "activation_energy_abs_error": 22.89396402586135, "enthalpy_of_reaction_pred": 46.25621642265469, "enthalpy_of_reaction_ref": 47.22941895449185, "enthalpy_of_reaction_abs_error": 0.9732025318371598 }, "008318": { "activation_energy_pred": 56.502846642863005, "activation_energy_ref": 53.9454085083853, "activation_energy_abs_error": 2.5574381344777066, "enthalpy_of_reaction_pred": 18.44393439637497, "enthalpy_of_reaction_ref": 17.286500213231193, "enthalpy_of_reaction_abs_error": 1.1574341831437778 }, "002622": { "activation_energy_pred": 95.5076016788953, "activation_energy_ref": 83.45625881737215, "activation_energy_abs_error": 12.051342861523153, "enthalpy_of_reaction_pred": 27.463220996811287, "enthalpy_of_reaction_ref": 25.848646668571746, "enthalpy_of_reaction_abs_error": 1.6145743282395415 }, "000175": { "activation_energy_pred": 113.7488554775191, "activation_energy_ref": 104.86480065557407, "activation_energy_abs_error": 8.884054821945028, "enthalpy_of_reaction_pred": 62.26798364587012, "enthalpy_of_reaction_ref": 61.67586002405733, "enthalpy_of_reaction_abs_error": 0.5921236218127888 }, "005407": { "activation_energy_pred": 90.5306670005084, "activation_energy_ref": 82.32815495666, "activation_energy_abs_error": 8.202512043848401, "enthalpy_of_reaction_pred": 63.596667564532254, "enthalpy_of_reaction_ref": 75.83351346309064, "enthalpy_of_reaction_abs_error": 12.236845898558386 }, "000949": { "activation_energy_pred": 91.16122886020457, "activation_energy_ref": 70.68996112539025, "activation_energy_abs_error": 20.47126773481432, "enthalpy_of_reaction_pred": 86.09421391614887, "enthalpy_of_reaction_ref": 65.52317104593385, "enthalpy_of_reaction_abs_error": 20.571042870215024 }, "001261": { "activation_energy_pred": 95.90170284121996, "activation_energy_ref": 84.82974140101578, "activation_energy_abs_error": 11.071961440204177, "enthalpy_of_reaction_pred": 78.87653262916137, "enthalpy_of_reaction_ref": 78.5769788219186, "enthalpy_of_reaction_abs_error": 0.2995538072427735 }, "004713": { "activation_energy_pred": 87.62557843257673, "activation_energy_ref": 83.88190845542704, "activation_energy_abs_error": 3.7436699771496933, "enthalpy_of_reaction_pred": 79.63095485419035, "enthalpy_of_reaction_ref": 68.11864947044523, "enthalpy_of_reaction_abs_error": 11.512305383745115 }, "007196": { "activation_energy_pred": 107.06039575135219, "activation_energy_ref": 87.2764135520265, "activation_energy_abs_error": 19.783982199325692, "enthalpy_of_reaction_pred": 83.57196647734963, "enthalpy_of_reaction_ref": 50.79229456317262, "enthalpy_of_reaction_abs_error": 32.779671914177015 }, "010121": { "activation_energy_pred": 69.24920423547155, "activation_energy_ref": 75.35131179477321, "activation_energy_abs_error": 6.102107559301658, "enthalpy_of_reaction_pred": 19.479857451602584, "enthalpy_of_reaction_ref": 23.012919787375722, "enthalpy_of_reaction_abs_error": 3.5330623357731383 }, "009830": { "activation_energy_pred": 98.81805144235841, "activation_energy_ref": 91.03137563954806, "activation_energy_abs_error": 7.78667580281035, "enthalpy_of_reaction_pred": 110.25824518271838, "enthalpy_of_reaction_ref": 77.07335071536363, "enthalpy_of_reaction_abs_error": 33.18489446735475 }, "006044": { "activation_energy_pred": 143.99330467692926, "activation_energy_ref": 126.32729958413984, "activation_energy_abs_error": 17.66600509278942, "enthalpy_of_reaction_pred": 60.64653886377346, "enthalpy_of_reaction_ref": 61.83754210121697, "enthalpy_of_reaction_abs_error": 1.1910032374435104 }, "003536": { "activation_energy_pred": 143.26140251834295, "activation_energy_ref": 118.11721360401134, "activation_energy_abs_error": 25.144188914331608, "enthalpy_of_reaction_pred": 81.63524076537578, "enthalpy_of_reaction_ref": 84.3588064138894, "enthalpy_of_reaction_abs_error": 2.7235656485136133 }, "006878": { "activation_energy_pred": 89.33710348035675, "activation_energy_ref": 72.97771060929517, "activation_energy_abs_error": 16.359392871061573, "enthalpy_of_reaction_pred": 52.246554089855636, "enthalpy_of_reaction_ref": 13.361347710655537, "enthalpy_of_reaction_abs_error": 38.8852063792001 }, "010313": { "activation_energy_pred": 122.3515208492172, "activation_energy_ref": 134.44184135171236, "activation_energy_abs_error": 12.09032050249516, "enthalpy_of_reaction_pred": 39.59027676293044, "enthalpy_of_reaction_ref": 34.823362076538615, "enthalpy_of_reaction_abs_error": 4.766914686391829 }, "006276": { "activation_energy_pred": 91.61163018856314, "activation_energy_ref": 84.61532662989339, "activation_energy_abs_error": 6.9963035586697515, "enthalpy_of_reaction_pred": 71.72641154142912, "enthalpy_of_reaction_ref": 61.950694228871725, "enthalpy_of_reaction_abs_error": 9.77571731255739 }, "003704": { "activation_energy_pred": 150.9069650672609, "activation_energy_ref": 118.89457319054054, "activation_energy_abs_error": 32.01239187672036, "enthalpy_of_reaction_pred": 87.04005670570768, "enthalpy_of_reaction_ref": 85.17345612606732, "enthalpy_of_reaction_abs_error": 1.8666005796403624 }, "001053": { "activation_energy_pred": 135.07535837538308, "activation_energy_ref": 78.61234073655214, "activation_energy_abs_error": 56.463017638830934, "enthalpy_of_reaction_pred": 105.95691249685478, "enthalpy_of_reaction_ref": 62.118980529281544, "enthalpy_of_reaction_abs_error": 43.83793196757324 }, "000181": { "activation_energy_pred": 105.146190105821, "activation_energy_ref": 86.99852933749207, "activation_energy_abs_error": 18.147660768328933, "enthalpy_of_reaction_pred": 95.65398211061256, "enthalpy_of_reaction_ref": 80.06050861653057, "enthalpy_of_reaction_abs_error": 15.59347349408199 }, "004521": { "activation_energy_pred": 82.80628421911388, "activation_energy_ref": 68.54476729332237, "activation_energy_abs_error": 14.261516925791511, "enthalpy_of_reaction_pred": -17.971013001573738, "enthalpy_of_reaction_ref": -20.445426590158604, "enthalpy_of_reaction_abs_error": 2.4744135885848664 }, "006612": { "activation_energy_pred": 70.7580486854713, "activation_energy_ref": 67.91780082616606, "activation_energy_abs_error": 2.8402478593052365, "enthalpy_of_reaction_pred": 8.91794630154618, "enthalpy_of_reaction_ref": 12.306060548697133, "enthalpy_of_reaction_abs_error": 3.388114247150952 }, "010777": { "activation_energy_pred": 180.97125373536255, "activation_energy_ref": 109.45719832740724, "activation_energy_abs_error": 71.51405540795531, "enthalpy_of_reaction_pred": 115.75314138870453, "enthalpy_of_reaction_ref": 87.19687384256395, "enthalpy_of_reaction_abs_error": 28.55626754614059 }, "008788": { "activation_energy_pred": 103.70490585506195, "activation_energy_ref": 87.56091761472635, "activation_energy_abs_error": 16.143988240335602, "enthalpy_of_reaction_pred": 29.7264876718109, "enthalpy_of_reaction_ref": 30.234289639920462, "enthalpy_of_reaction_abs_error": 0.5078019681095611 }, "003360": { "activation_energy_pred": 122.82444224398932, "activation_energy_ref": 87.04064996805391, "activation_energy_abs_error": 35.78379227593541, "enthalpy_of_reaction_pred": 67.15483805860276, "enthalpy_of_reaction_ref": 75.82521050903597, "enthalpy_of_reaction_abs_error": 8.670372450433206 }, "004979": { "activation_energy_pred": 140.57025458139833, "activation_energy_ref": 121.03233768724022, "activation_energy_abs_error": 19.537916894158116, "enthalpy_of_reaction_pred": 74.09101851534797, "enthalpy_of_reaction_ref": 57.520356959605124, "enthalpy_of_reaction_abs_error": 16.570661555742845 }, "001437": { "activation_energy_pred": 64.02454882647726, "activation_energy_ref": 54.31150486395927, "activation_energy_abs_error": 9.713043962517986, "enthalpy_of_reaction_pred": 19.232136720995186, "enthalpy_of_reaction_ref": 18.086973420111462, "enthalpy_of_reaction_abs_error": 1.1451633008837234 }, "004145": { "activation_energy_pred": 91.16122886020457, "activation_energy_ref": 71.8875104530307, "activation_energy_abs_error": 19.273718407173874, "enthalpy_of_reaction_pred": 59.11517434733105, "enthalpy_of_reaction_ref": 25.536909699672833, "enthalpy_of_reaction_abs_error": 33.578264647658216 }, "005097": { "activation_energy_pred": 84.94569052882434, "activation_energy_ref": 80.87803621255443, "activation_energy_abs_error": 4.067654316269909, "enthalpy_of_reaction_pred": 66.7044367302151, "enthalpy_of_reaction_ref": 71.80140555143589, "enthalpy_of_reaction_abs_error": 5.096968821220798 }, "001605": { "activation_energy_pred": 139.75953219033545, "activation_energy_ref": 121.33679975080304, "activation_energy_abs_error": 18.42273243953241, "enthalpy_of_reaction_pred": -4.594093549269019, "enthalpy_of_reaction_ref": -7.852866624161834, "enthalpy_of_reaction_abs_error": 3.258773074892815 }, "004377": { "activation_energy_pred": 102.635202700214, "activation_energy_ref": 89.59161626064451, "activation_energy_abs_error": 13.04358643956948, "enthalpy_of_reaction_pred": 19.964038879581494, "enthalpy_of_reaction_ref": 17.479917953314725, "enthalpy_of_reaction_abs_error": 2.484120926266769 }, "011497": { "activation_energy_pred": 112.87057288718643, "activation_energy_ref": 76.91006955591729, "activation_energy_abs_error": 35.96050333126914, "enthalpy_of_reaction_pred": 100.88989755281364, "enthalpy_of_reaction_ref": 69.83566147560487, "enthalpy_of_reaction_abs_error": 31.05423607720877 }, "006420": { "activation_energy_pred": 114.64965813420713, "activation_energy_ref": 114.84892218167079, "activation_energy_abs_error": 0.19926404746365733, "enthalpy_of_reaction_pred": 93.30063516992959, "enthalpy_of_reaction_ref": 70.80862228409387, "enthalpy_of_reaction_abs_error": 22.49201288583572 }, "010545": { "activation_energy_pred": 121.78851918873261, "activation_energy_ref": 87.99194915036787, "activation_energy_abs_error": 33.796570038364735, "enthalpy_of_reaction_pred": 12.093275666498812, "enthalpy_of_reaction_ref": 16.082881676935358, "enthalpy_of_reaction_abs_error": 3.989606010436546 }, "009468": { "activation_energy_pred": 113.320974215545, "activation_energy_ref": 66.54361380034243, "activation_energy_abs_error": 46.777360415202565, "enthalpy_of_reaction_pred": 33.5323788964306, "enthalpy_of_reaction_ref": -1.763679067225894, "enthalpy_of_reaction_abs_error": 35.296057963656494 }, "002080": { "activation_energy_pred": 109.5150829909253, "activation_energy_ref": 99.08866532731918, "activation_energy_abs_error": 10.426417663606117, "enthalpy_of_reaction_pred": 108.5917602677946, "enthalpy_of_reaction_ref": 88.89189678701223, "enthalpy_of_reaction_abs_error": 19.69986348078237 }, "003152": { "activation_energy_pred": 87.7043986650242, "activation_energy_ref": 83.93414334615227, "activation_energy_abs_error": 3.770255318871932, "enthalpy_of_reaction_pred": 62.1553833137732, "enthalpy_of_reaction_ref": 55.196852363675134, "enthalpy_of_reaction_abs_error": 6.958530950098066 }, "010119": { "activation_energy_pred": 96.72368526546052, "activation_energy_ref": 93.3003066170204, "activation_energy_abs_error": 3.4233786484401207, "enthalpy_of_reaction_pred": 80.75695817507221, "enthalpy_of_reaction_ref": 75.99798714151257, "enthalpy_of_reaction_abs_error": 4.7589710335596465 }, "009808": { "activation_energy_pred": 125.32416961636045, "activation_energy_ref": 98.94849728618283, "activation_energy_abs_error": 26.375672330177622, "enthalpy_of_reaction_pred": 3.3780099627038, "enthalpy_of_reaction_ref": 2.9028897824464366, "enthalpy_of_reaction_abs_error": 0.47512018025736324 }, "010925": { "activation_energy_pred": 145.074267864984, "activation_energy_ref": 126.76774394974927, "activation_energy_abs_error": 18.30652391523472, "enthalpy_of_reaction_pred": 85.66633265418932, "enthalpy_of_reaction_ref": 70.51358384368359, "enthalpy_of_reaction_abs_error": 15.152748810505727 }, "007992": { "activation_energy_pred": 99.23467267109663, "activation_energy_ref": 72.91810085103498, "activation_energy_abs_error": 26.316571820061654, "enthalpy_of_reaction_pred": 49.09374479131657, "enthalpy_of_reaction_ref": 28.807896965387044, "enthalpy_of_reaction_abs_error": 20.285847825929523 }, "006840": { "activation_energy_pred": 84.31512866914272, "activation_energy_ref": 70.29658128638403, "activation_energy_abs_error": 14.018547382758697, "enthalpy_of_reaction_pred": 4.458973150787642, "enthalpy_of_reaction_ref": 3.1535493112460244, "enthalpy_of_reaction_abs_error": 1.3054238395416178 }, "009034": { "activation_energy_pred": 106.67755462226341, "activation_energy_ref": 113.18788634130033, "activation_energy_abs_error": 6.5103317190369125, "enthalpy_of_reaction_pred": 7.251461386622395, "enthalpy_of_reaction_ref": 5.193981569958851, "enthalpy_of_reaction_abs_error": 2.0574798166635446 }, "001259": { "activation_energy_pred": 104.74082891028957, "activation_energy_ref": 91.38630784896668, "activation_energy_abs_error": 13.354521061322885, "enthalpy_of_reaction_pred": 92.5574729781365, "enthalpy_of_reaction_ref": 79.03550280162017, "enthalpy_of_reaction_abs_error": 13.521970176516334 }, "001857": { "activation_energy_pred": 112.43143159203464, "activation_energy_ref": 110.32089888458722, "activation_energy_abs_error": 2.110532707447419, "enthalpy_of_reaction_pred": -6.5645993608632125, "enthalpy_of_reaction_ref": -4.5425192046386655, "enthalpy_of_reaction_abs_error": 2.022080156224547 }, "000985": { "activation_energy_pred": 74.72158037504414, "activation_energy_ref": 63.402103320724564, "activation_energy_abs_error": 11.319477054319577, "enthalpy_of_reaction_pred": 60.218657601828454, "enthalpy_of_reaction_ref": 61.68171016918495, "enthalpy_of_reaction_abs_error": 1.463052567356499 }, "004519": { "activation_energy_pred": 91.7017104542465, "activation_energy_ref": 61.73425279054209, "activation_energy_abs_error": 29.96745766370441, "enthalpy_of_reaction_pred": 62.60578464216087, "enthalpy_of_reaction_ref": 35.9959665228962, "enthalpy_of_reaction_abs_error": 26.609818119264673 }, "009206": { "activation_energy_pred": 82.851324351941, "activation_energy_ref": 62.462071258894866, "activation_energy_abs_error": 20.389253093046136, "enthalpy_of_reaction_pred": -11.485233873216202, "enthalpy_of_reaction_ref": -8.752491909195669, "enthalpy_of_reaction_abs_error": 2.7327419640205335 }, "004941": { "activation_energy_pred": 117.35206610438763, "activation_energy_ref": 73.87333169375779, "activation_energy_abs_error": 43.47873441062984, "enthalpy_of_reaction_pred": 93.54835590053699, "enthalpy_of_reaction_ref": 65.8894860885921, "enthalpy_of_reaction_abs_error": 27.658869811944896 }, "005893": { "activation_energy_pred": 60.65779889698024, "activation_energy_ref": 46.41548566988786, "activation_energy_abs_error": 14.242313227092382, "enthalpy_of_reaction_pred": 12.284696231043199, "enthalpy_of_reaction_ref": 13.466321946994867, "enthalpy_of_reaction_abs_error": 1.181625715951668 }, "009662": { "activation_energy_pred": 96.16068360503414, "activation_energy_ref": 76.53167426603613, "activation_energy_abs_error": 19.629009338998003, "enthalpy_of_reaction_pred": 66.14143506978871, "enthalpy_of_reaction_ref": 45.80744193846476, "enthalpy_of_reaction_abs_error": 20.33399313132395 }, "003358": { "activation_energy_pred": 59.16021448018728, "activation_energy_ref": 44.133516928501194, "activation_energy_abs_error": 15.026697551686084, "enthalpy_of_reaction_pred": -8.940466367959743, "enthalpy_of_reaction_ref": -5.700282174046151, "enthalpy_of_reaction_abs_error": 3.240184193913592 }, "006418": { "activation_energy_pred": 70.48780788845033, "activation_energy_ref": 61.54984100328875, "activation_energy_abs_error": 8.937966885161586, "enthalpy_of_reaction_pred": -8.287384441850008, "enthalpy_of_reaction_ref": -9.560637423128355, "enthalpy_of_reaction_abs_error": 1.2732529812783469 }, "002884": { "activation_energy_pred": 84.81057013032841, "activation_energy_ref": 68.24635918988497, "activation_energy_abs_error": 16.564210940443445, "enthalpy_of_reaction_pred": 92.6813333434402, "enthalpy_of_reaction_ref": 65.58932227652986, "enthalpy_of_reaction_abs_error": 27.092011066910345 }, "003956": { "activation_energy_pred": 96.16068360503414, "activation_energy_ref": 76.35581536992686, "activation_energy_abs_error": 19.80486823510728, "enthalpy_of_reaction_pred": 77.97572997247335, "enthalpy_of_reaction_ref": 39.07968633141718, "enthalpy_of_reaction_abs_error": 38.89604364105617 }, "009450": { "activation_energy_pred": 72.73981453027227, "activation_energy_ref": 62.703054529149085, "activation_energy_abs_error": 10.036760001123184, "enthalpy_of_reaction_pred": -8.19730417613755, "enthalpy_of_reaction_ref": -10.58839047444053, "enthalpy_of_reaction_abs_error": 2.39108629830298 }, "008582": { "activation_energy_pred": 59.08139424773981, "activation_energy_ref": 48.28571126109455, "activation_energy_abs_error": 10.79568298664526, "enthalpy_of_reaction_pred": 13.421959585160948, "enthalpy_of_reaction_ref": 13.768193902564235, "enthalpy_of_reaction_abs_error": 0.3462343174032867 }, "000529": { "activation_energy_pred": 80.45293727843091, "activation_energy_ref": 65.42141812940827, "activation_energy_abs_error": 15.031519149022643, "enthalpy_of_reaction_pred": 92.16337181581184, "enthalpy_of_reaction_ref": 63.323031168518355, "enthalpy_of_reaction_abs_error": 28.840340647293488 }, "005867": { "activation_energy_pred": 67.53767918769154, "activation_energy_ref": 50.32280504409573, "activation_energy_abs_error": 17.214874143595807, "enthalpy_of_reaction_pred": 1.9592457783583086, "enthalpy_of_reaction_ref": 1.3872018855181523, "enthalpy_of_reaction_abs_error": 0.5720438928401563 }, "004189": { "activation_energy_pred": 88.23362022585934, "activation_energy_ref": 110.57449013748555, "activation_energy_abs_error": 22.340869911626214, "enthalpy_of_reaction_pred": 10.989792412001407, "enthalpy_of_reaction_ref": 16.734518678218592, "enthalpy_of_reaction_abs_error": 5.744726266217185 }, "011669": { "activation_energy_pred": 92.96283417363884, "activation_energy_ref": 96.68593534137472, "activation_energy_abs_error": 3.7231011677358765, "enthalpy_of_reaction_pred": 15.764046492637135, "enthalpy_of_reaction_ref": 6.720314662728924, "enthalpy_of_reaction_abs_error": 9.04373182990821 }, "009696": { "activation_energy_pred": 107.71347767749103, "activation_energy_ref": 102.54413183752331, "activation_energy_abs_error": 5.169345839967718, "enthalpy_of_reaction_pred": 85.93657345123938, "enthalpy_of_reaction_ref": 83.37209235521732, "enthalpy_of_reaction_abs_error": 2.564481096022064 }, "008744": { "activation_energy_pred": 61.75002211827086, "activation_energy_ref": 46.51076821095194, "activation_energy_abs_error": 15.239253907318925, "enthalpy_of_reaction_pred": 21.619263761327602, "enthalpy_of_reaction_ref": 23.32295175039326, "enthalpy_of_reaction_abs_error": 1.7036879890656564 }, "002870": { "activation_energy_pred": 95.9354829408403, "activation_energy_ref": 84.61368883025716, "activation_energy_abs_error": 11.321794110583141, "enthalpy_of_reaction_pred": 28.18386312216171, "enthalpy_of_reaction_ref": 26.242662237404147, "enthalpy_of_reaction_abs_error": 1.9412008847575635 }, "010589": { "activation_energy_pred": 99.35853303637123, "activation_energy_ref": 72.3391479557904, "activation_energy_abs_error": 27.019385080580832, "enthalpy_of_reaction_pred": 19.164576521754498, "enthalpy_of_reaction_ref": 19.475044720020378, "enthalpy_of_reaction_abs_error": 0.31046819826588035 }, "008576": { "activation_energy_pred": 116.36118318198714, "activation_energy_ref": 88.23988786092377, "activation_energy_abs_error": 28.12129532106337, "enthalpy_of_reaction_pred": 73.0325753937068, "enthalpy_of_reaction_ref": 62.01418908647611, "enthalpy_of_reaction_abs_error": 11.018386307230685 }, "005269": { "activation_energy_pred": 103.52474532369524, "activation_energy_ref": 82.15259494326892, "activation_energy_abs_error": 21.37215038042632, "enthalpy_of_reaction_pred": 24.164031266554957, "enthalpy_of_reaction_ref": 28.85148847819073, "enthalpy_of_reaction_abs_error": 4.687457211635774 }, "006088": { "activation_energy_pred": 106.59873438975774, "activation_energy_ref": 75.19788435345981, "activation_energy_abs_error": 31.400850036297925, "enthalpy_of_reaction_pred": 54.566120930889156, "enthalpy_of_reaction_ref": 30.929590192012256, "enthalpy_of_reaction_abs_error": 23.6365307388769 }, "008112": { "activation_energy_pred": 130.23354409550666, "activation_energy_ref": 115.56361917639151, "activation_energy_abs_error": 14.669924919115147, "enthalpy_of_reaction_pred": 93.59339603336412, "enthalpy_of_reaction_ref": 99.72321549724438, "enthalpy_of_reaction_abs_error": 6.129819463880267 }, "007966": { "activation_energy_pred": 91.18374892664724, "activation_energy_ref": 73.64998332160758, "activation_energy_abs_error": 17.53376560503966, "enthalpy_of_reaction_pred": 37.42835038679186, "enthalpy_of_reaction_ref": 7.4657628836575896, "enthalpy_of_reaction_abs_error": 29.962587503134273 }, "002428": { "activation_energy_pred": 86.79233597512939, "activation_energy_ref": 85.48020878736861, "activation_energy_abs_error": 1.3121271877607796, "enthalpy_of_reaction_pred": 76.48940558885806, "enthalpy_of_reaction_ref": 67.1249129534699, "enthalpy_of_reaction_abs_error": 9.36449263538816 }, "011803": { "activation_energy_pred": 99.5612136341224, "activation_energy_ref": 91.80643383512506, "activation_energy_abs_error": 7.754779798997333, "enthalpy_of_reaction_pred": 56.88568777195178, "enthalpy_of_reaction_ref": 76.6308359450486, "enthalpy_of_reaction_abs_error": 19.745148173096823 }, "000971": { "activation_energy_pred": 111.80086973233847, "activation_energy_ref": 110.00294800332631, "activation_energy_abs_error": 1.7979217290121596, "enthalpy_of_reaction_pred": 67.21113822463667, "enthalpy_of_reaction_ref": 62.91577075768146, "enthalpy_of_reaction_abs_error": 4.295367466955213 }, "007368": { "activation_energy_pred": 80.93711870640982, "activation_energy_ref": 61.46826602963847, "activation_energy_abs_error": 19.46885267677135, "enthalpy_of_reaction_pred": 35.26642401065328, "enthalpy_of_reaction_ref": 6.555745100893546, "enthalpy_of_reaction_abs_error": 28.710678909759736 }, "008320": { "activation_energy_pred": 98.68293104384793, "activation_energy_ref": 76.16408399870852, "activation_energy_abs_error": 22.51884704513941, "enthalpy_of_reaction_pred": 74.65402017580345, "enthalpy_of_reaction_ref": 34.9371842588007, "enthalpy_of_reaction_abs_error": 39.716835917002754 }, "001602": { "activation_energy_pred": 91.25130912588793, "activation_energy_ref": 89.43624435583479, "activation_energy_abs_error": 1.8150647700531408, "enthalpy_of_reaction_pred": 19.367257119505666, "enthalpy_of_reaction_ref": 11.88034075507312, "enthalpy_of_reaction_abs_error": 7.486916364432545 }, "004370": { "activation_energy_pred": 133.45391359328642, "activation_energy_ref": 148.6772242609295, "activation_energy_abs_error": 15.22331066764309, "enthalpy_of_reaction_pred": 72.26689313547104, "enthalpy_of_reaction_ref": 72.9443259142572, "enthalpy_of_reaction_abs_error": 0.6774327787861694 }, "006427": { "activation_energy_pred": 106.65503455582075, "activation_energy_ref": 82.9390441297146, "activation_energy_abs_error": 23.715990426106146, "enthalpy_of_reaction_pred": 31.235332121839747, "enthalpy_of_reaction_ref": 32.4088016548485, "enthalpy_of_reaction_abs_error": 1.1734695330087561 }, "011490": { "activation_energy_pred": 100.03413502892363, "activation_energy_ref": 97.77158762296312, "activation_energy_abs_error": 2.262547405960504, "enthalpy_of_reaction_pred": 6.688459726166911, "enthalpy_of_reaction_ref": 7.299604530620854, "enthalpy_of_reaction_abs_error": 0.6111448044539429 }, "003969": { "activation_energy_pred": 100.09043519498664, "activation_energy_ref": 71.21209944045404, "activation_energy_abs_error": 28.8783357545326, "enthalpy_of_reaction_pred": -8.231084275786998, "enthalpy_of_reaction_ref": -6.427046552009415, "enthalpy_of_reaction_abs_error": 1.8040377237775829 }, "010542": { "activation_energy_pred": 81.88296149598318, "activation_energy_ref": 72.99546749528963, "activation_energy_abs_error": 8.88749400069355, "enthalpy_of_reaction_pred": 16.867529747105436, "enthalpy_of_reaction_ref": 13.440835211367812, "enthalpy_of_reaction_abs_error": 3.4266945357376244 }, "002087": { "activation_energy_pred": 98.13118941659923, "activation_energy_ref": 74.40485447543324, "activation_energy_abs_error": 23.726334941165987, "enthalpy_of_reaction_pred": 77.23256778065115, "enthalpy_of_reaction_ref": 66.62558146941592, "enthalpy_of_reaction_abs_error": 10.606986311235232 }, "003155": { "activation_energy_pred": 85.8014530526998, "activation_energy_ref": 79.06568029592745, "activation_energy_abs_error": 6.735772756772349, "enthalpy_of_reaction_pred": 3.1077691656828392, "enthalpy_of_reaction_ref": 4.01572439292795, "enthalpy_of_reaction_abs_error": 0.907955227245111 }, "006615": { "activation_energy_pred": 103.27702459311695, "activation_energy_ref": 77.57279646894312, "activation_energy_abs_error": 25.704228124173824, "enthalpy_of_reaction_pred": 82.13068222656148, "enthalpy_of_reaction_ref": 40.865874790149974, "enthalpy_of_reaction_abs_error": 41.2648074364115 }, "010770": { "activation_energy_pred": 106.24967336028931, "activation_energy_ref": 94.20477859678795, "activation_energy_abs_error": 12.044894763501361, "enthalpy_of_reaction_pred": 48.868544127151836, "enthalpy_of_reaction_ref": 46.678371592774056, "enthalpy_of_reaction_abs_error": 2.19017253437778 }, "003367": { "activation_energy_pred": 95.34996121397126, "activation_energy_ref": 75.06645387946628, "activation_energy_abs_error": 20.283507334504975, "enthalpy_of_reaction_pred": 73.8883379175968, "enthalpy_of_reaction_ref": 40.725914768408984, "enthalpy_of_reaction_abs_error": 33.162423149187816 }, "001430": { "activation_energy_pred": 79.63095485416125, "activation_energy_ref": 73.1618262748234, "activation_energy_abs_error": 6.469128579337848, "enthalpy_of_reaction_pred": 11.913115135132102, "enthalpy_of_reaction_ref": 16.057649647380458, "enthalpy_of_reaction_abs_error": 4.144534512248356 }, "004142": { "activation_energy_pred": 128.92738024325809, "activation_energy_ref": 115.53077426494565, "activation_energy_abs_error": 13.396605978312436, "enthalpy_of_reaction_pred": 87.20895720383851, "enthalpy_of_reaction_ref": 93.28103122097673, "enthalpy_of_reaction_abs_error": 6.07207401713822 }, "005090": { "activation_energy_pred": 107.73599774387549, "activation_energy_ref": 82.5281085842289, "activation_energy_abs_error": 25.207889159646584, "enthalpy_of_reaction_pred": 74.23739894703613, "enthalpy_of_reaction_ref": 50.83652469233493, "enthalpy_of_reaction_abs_error": 23.400874254701193 }, "010314": { "activation_energy_pred": 84.92317046242533, "activation_energy_ref": 71.72998474750784, "activation_energy_abs_error": 13.19318571491749, "enthalpy_of_reaction_pred": 15.020884300844045, "enthalpy_of_reaction_ref": 16.308297755545937, "enthalpy_of_reaction_abs_error": 1.2874134547018912 }, "006271": { "activation_energy_pred": 78.54999166610651, "activation_energy_ref": 65.95310701281414, "activation_energy_abs_error": 12.596884653292364, "enthalpy_of_reaction_pred": 35.22138387779705, "enthalpy_of_reaction_ref": 38.54611454310361, "enthalpy_of_reaction_abs_error": 3.3247306653065607 }, "003703": { "activation_energy_pred": 74.85670077355462, "activation_energy_ref": 68.57226055313367, "activation_energy_abs_error": 6.284440220420947, "enthalpy_of_reaction_pred": 23.533469406858785, "enthalpy_of_reaction_ref": 25.46280284153181, "enthalpy_of_reaction_abs_error": 1.9293334346730262 }, "009239": { "activation_energy_pred": 78.84275252954103, "activation_energy_ref": 51.15731756389141, "activation_energy_abs_error": 27.68543496564962, "enthalpy_of_reaction_pred": 24.54687239564373, "enthalpy_of_reaction_ref": 18.530293975345558, "enthalpy_of_reaction_abs_error": 6.016578420298174 }, "001054": { "activation_energy_pred": 118.18530856186408, "activation_energy_ref": 93.9433084607299, "activation_energy_abs_error": 24.24200010113418, "enthalpy_of_reaction_pred": 15.606406027683988, "enthalpy_of_reaction_ref": 16.23494823850342, "enthalpy_of_reaction_abs_error": 0.6285422108194325 }, "000186": { "activation_energy_pred": 115.91078185365768, "activation_energy_ref": 114.29450772970449, "activation_energy_abs_error": 1.6162741239531897, "enthalpy_of_reaction_pred": 34.97366314721876, "enthalpy_of_reaction_ref": 37.57341697480297, "enthalpy_of_reaction_abs_error": 2.599753827584209 }, "001868": { "activation_energy_pred": 134.57991691419738, "activation_energy_ref": 96.38882254299824, "activation_energy_abs_error": 38.19109437119914, "enthalpy_of_reaction_pred": 75.67868319782428, "enthalpy_of_reaction_ref": 37.894115845439956, "enthalpy_of_reaction_abs_error": 37.78456735238433 }, "004526": { "activation_energy_pred": 79.50709448885755, "activation_energy_ref": 58.388251413503895, "activation_energy_abs_error": 21.118843075353652, "enthalpy_of_reaction_pred": 17.543131739628734, "enthalpy_of_reaction_ref": 14.197262337635038, "enthalpy_of_reaction_abs_error": 3.3458694019936956 }, "001266": { "activation_energy_pred": 94.89955988561269, "activation_energy_ref": 83.65847141618724, "activation_energy_abs_error": 11.24108846942545, "enthalpy_of_reaction_pred": 43.73396898381179, "enthalpy_of_reaction_ref": 52.41432673780946, "enthalpy_of_reaction_abs_error": 8.680357753997669 }, "004714": { "activation_energy_pred": 125.4142498820438, "activation_energy_ref": 84.3709779009514, "activation_energy_abs_error": 41.0432719810924, "enthalpy_of_reaction_pred": 70.2626072242856, "enthalpy_of_reaction_ref": 73.80715919064824, "enthalpy_of_reaction_abs_error": 3.544551966362633 }, "010126": { "activation_energy_pred": 126.90057426562998, "activation_energy_ref": 149.5664035216323, "activation_energy_abs_error": 22.665829256002326, "enthalpy_of_reaction_pred": 105.25879043788882, "enthalpy_of_reaction_ref": 104.14918329266948, "enthalpy_of_reaction_abs_error": 1.1096071452193428 }, "007191": { "activation_energy_pred": 97.25290682629566, "activation_energy_ref": 72.59262970823329, "activation_energy_abs_error": 24.660277118062368, "enthalpy_of_reaction_pred": 74.20361884744489, "enthalpy_of_reaction_ref": 63.27743005673983, "enthalpy_of_reaction_abs_error": 10.926188790705055 }, "006043": { "activation_energy_pred": 91.43146965722553, "activation_energy_ref": 73.92547170509351, "activation_energy_abs_error": 17.50599795213202, "enthalpy_of_reaction_pred": -7.273981453035958, "enthalpy_of_reaction_ref": -10.042286694893846, "enthalpy_of_reaction_abs_error": 2.768305241857888 }, "009837": { "activation_energy_pred": 103.88506638639956, "activation_energy_ref": 92.63533955797902, "activation_energy_abs_error": 11.249726828420535, "enthalpy_of_reaction_pred": 47.2921394778823, "enthalpy_of_reaction_ref": 39.23769572121091, "enthalpy_of_reaction_abs_error": 8.05444375667139 }, "003531": { "activation_energy_pred": 113.63625514542218, "activation_energy_ref": 87.62666648626328, "activation_energy_abs_error": 26.009588659158908, "enthalpy_of_reaction_pred": 77.05240724931355, "enthalpy_of_reaction_ref": 78.32081252124044, "enthalpy_of_reaction_abs_error": 1.2684052719268948 }, "007357": { "activation_energy_pred": 139.75953219033545, "activation_energy_ref": 127.50319927089731, "activation_energy_abs_error": 12.256332919438137, "enthalpy_of_reaction_pred": 122.1038001185807, "enthalpy_of_reaction_ref": 91.21096244384535, "enthalpy_of_reaction_abs_error": 30.892837674735347 }, "011232": { "activation_energy_pred": 104.2228673826612, "activation_energy_ref": 88.95871336583514, "activation_energy_abs_error": 15.264154016826069, "enthalpy_of_reaction_pred": 12.408556596346898, "enthalpy_of_reaction_ref": 11.780847123562125, "enthalpy_of_reaction_abs_error": 0.6277094727847725 }, "006285": { "activation_energy_pred": 103.862546319986, "activation_energy_ref": 84.88163850340061, "activation_energy_abs_error": 18.980907816585386, "enthalpy_of_reaction_pred": 1.4638043171726167, "enthalpy_of_reaction_ref": 3.5681190149043687, "enthalpy_of_reaction_abs_error": 2.104314697731752 }, "002625": { "activation_energy_pred": 107.87111814238597, "activation_energy_ref": 101.84942698015948, "activation_energy_abs_error": 6.021691162226489, "enthalpy_of_reaction_pred": 40.75006018343265, "enthalpy_of_reaction_ref": 38.006829657795606, "enthalpy_of_reaction_abs_error": 2.7432305256370455 }, "000172": { "activation_energy_pred": 107.87111814241507, "activation_energy_ref": 78.21842155314516, "activation_energy_abs_error": 29.652696589269908, "enthalpy_of_reaction_pred": 84.6979697982606, "enthalpy_of_reaction_ref": 72.33039652070147, "enthalpy_of_reaction_abs_error": 12.367573277559131 }, "005400": { "activation_energy_pred": 125.0539288193686, "activation_energy_ref": 115.61494292339194, "activation_energy_abs_error": 9.438985895976657, "enthalpy_of_reaction_pred": 20.177979510568548, "enthalpy_of_reaction_ref": 20.07547312224051, "enthalpy_of_reaction_abs_error": 0.10250638832803816 }, "001292": { "activation_energy_pred": 122.17136031785049, "activation_energy_ref": 110.79640829007258, "activation_energy_abs_error": 11.374952027777908, "enthalpy_of_reaction_pred": 42.72056599499774, "enthalpy_of_reaction_ref": 41.36017841746798, "enthalpy_of_reaction_abs_error": 1.3603875775297638 }, "000340": { "activation_energy_pred": 82.84006431873422, "activation_energy_ref": 87.45567624765681, "activation_energy_abs_error": 4.61561192892259, "enthalpy_of_reaction_pred": 21.720604060188634, "enthalpy_of_reaction_ref": 16.83624410975608, "enthalpy_of_reaction_abs_error": 4.884359950432554 }, "005632": { "activation_energy_pred": 33.37473843153566, "activation_energy_ref": 42.888262261636555, "activation_energy_abs_error": 9.513523830100894, "enthalpy_of_reaction_pred": -6.2830985306354705, "enthalpy_of_reaction_ref": -6.686134975985624, "enthalpy_of_reaction_abs_error": 0.40303644535015337 }, "008911": { "activation_energy_pred": 82.82880428555654, "activation_energy_ref": 78.70886813089601, "activation_energy_abs_error": 4.119936154660536, "enthalpy_of_reaction_pred": 48.10286186894518, "enthalpy_of_reaction_ref": 46.96899161365582, "enthalpy_of_reaction_abs_error": 1.1338702552893665 }, "007165": { "activation_energy_pred": 59.8808566055377, "activation_energy_ref": 114.91010127833579, "activation_energy_abs_error": 55.029244672798086, "enthalpy_of_reaction_pred": 31.190291988983518, "enthalpy_of_reaction_ref": 30.355186677566962, "enthalpy_of_reaction_abs_error": 0.8351053114165552 }, "011000": { "activation_energy_pred": 88.30118042512913, "activation_energy_ref": 72.47330702914041, "activation_energy_abs_error": 15.827873395988718, "enthalpy_of_reaction_pred": -21.303982831450412, "enthalpy_of_reaction_ref": -22.093755803362, "enthalpy_of_reaction_abs_error": 0.7897729719115887 }, "007959": { "activation_energy_pred": 77.17626761461725, "activation_energy_ref": 36.51576385117369, "activation_energy_abs_error": 40.66050376344356, "enthalpy_of_reaction_pred": 24.27663159862277, "enthalpy_of_reaction_ref": 26.696224876417546, "enthalpy_of_reaction_abs_error": 2.4195932777947746 }, "002417": { "activation_energy_pred": 81.196099470224, "activation_energy_ref": 66.88090345615637, "activation_energy_abs_error": 14.315196014067624, "enthalpy_of_reaction_pred": 97.54566768973018, "enthalpy_of_reaction_ref": 61.083808810275514, "enthalpy_of_reaction_abs_error": 36.46185887945467 }, "000724": { "activation_energy_pred": 95.51886171210208, "activation_energy_ref": 70.55360407469561, "activation_energy_abs_error": 24.965257637406467, "enthalpy_of_reaction_pred": 25.526495284837438, "enthalpy_of_reaction_ref": 22.41549859874067, "enthalpy_of_reaction_abs_error": 3.110996686096769 }, "004384": { "activation_energy_pred": 123.6351646350231, "activation_energy_ref": 111.3907903249783, "activation_energy_abs_error": 12.244374310044805, "enthalpy_of_reaction_pred": 7.082560888491571, "enthalpy_of_reaction_ref": 9.664526319073047, "enthalpy_of_reaction_abs_error": 2.5819654305814765 }, "005256": { "activation_energy_pred": 84.94569052880979, "activation_energy_ref": 63.34552788437577, "activation_energy_abs_error": 21.600162644434022, "enthalpy_of_reaction_pred": 73.65187722016708, "enthalpy_of_reaction_ref": 59.01006772232358, "enthalpy_of_reaction_abs_error": 14.641809497843497 }, "011464": { "activation_energy_pred": 73.05509546009125, "activation_energy_ref": 75.90714498289162, "activation_energy_abs_error": 2.852049522800371, "enthalpy_of_reaction_pred": 3.0176888999994844, "enthalpy_of_reaction_ref": 7.185230955743464, "enthalpy_of_reaction_abs_error": 4.167542055743979 }, "007501": { "activation_energy_pred": 101.85826040877146, "activation_energy_ref": 78.42557522410061, "activation_energy_abs_error": 23.432685184670845, "enthalpy_of_reaction_pred": 45.24281343384064, "enthalpy_of_reaction_ref": 22.93304950595484, "enthalpy_of_reaction_abs_error": 22.309763927885797 }, "002073": { "activation_energy_pred": 98.42395028003375, "activation_energy_ref": 89.09916190363583, "activation_energy_abs_error": 9.324788376397919, "enthalpy_of_reaction_pred": 50.85030997192371, "enthalpy_of_reaction_ref": 59.453483156947186, "enthalpy_of_reaction_abs_error": 8.60317318502348 }, "008549": { "activation_energy_pred": 120.7525961335341, "activation_energy_ref": 111.53486662049545, "activation_energy_abs_error": 9.217729513038648, "enthalpy_of_reaction_pred": 18.78173539263662, "enthalpy_of_reaction_ref": 19.165596403589007, "enthalpy_of_reaction_abs_error": 0.383861010952387 }, "011656": { "activation_energy_pred": 102.60142260056455, "activation_energy_ref": 93.26090592611581, "activation_energy_abs_error": 9.340516674448736, "enthalpy_of_reaction_pred": 24.073951000871602, "enthalpy_of_reaction_ref": 26.630207681911997, "enthalpy_of_reaction_abs_error": 2.556256681040395 }, "007733": { "activation_energy_pred": 136.5391626925557, "activation_energy_ref": 120.05657536277431, "activation_energy_abs_error": 16.48258732978138, "enthalpy_of_reaction_pred": 37.045509257673984, "enthalpy_of_reaction_ref": 34.45931297040079, "enthalpy_of_reaction_abs_error": 2.5861962872731965 }, "010784": { "activation_energy_pred": 130.97670628729975, "activation_energy_ref": 128.1904360128392, "activation_energy_abs_error": 2.7862702744605485, "enthalpy_of_reaction_pred": 110.41588564764243, "enthalpy_of_reaction_ref": 109.90622877940768, "enthalpy_of_reaction_abs_error": 0.5096568682347424 }, "002241": { "activation_energy_pred": 77.67170907580294, "activation_energy_ref": 73.91164961716277, "activation_energy_abs_error": 3.760059458640171, "enthalpy_of_reaction_pred": 14.502922773215687, "enthalpy_of_reaction_ref": 17.458017120487057, "enthalpy_of_reaction_abs_error": 2.9550943472713698 }, "003393": { "activation_energy_pred": 64.54251035407651, "activation_energy_ref": 46.11572904867353, "activation_energy_abs_error": 18.426781305402983, "enthalpy_of_reaction_pred": 33.79135966027388, "enthalpy_of_reaction_ref": 21.30715356740984, "enthalpy_of_reaction_abs_error": 12.484206092864042 }, "000516": { "activation_energy_pred": 106.15959309463506, "activation_energy_ref": 87.849519000476, "activation_energy_abs_error": 18.310074094159063, "enthalpy_of_reaction_pred": 8.591405338491313, "enthalpy_of_reaction_ref": 12.097767006780487, "enthalpy_of_reaction_abs_error": 3.5063616682891734 }, "005858": { "activation_energy_pred": 153.71071333630243, "activation_energy_ref": 134.43024503980996, "activation_energy_abs_error": 19.280468296492472, "enthalpy_of_reaction_pred": 26.427297941583674, "enthalpy_of_reaction_ref": 27.44319643927156, "enthalpy_of_reaction_abs_error": 1.0158984976878855 }, "005064": { "activation_energy_pred": 83.63952667659032, "activation_energy_ref": 50.49072651041206, "activation_energy_abs_error": 33.14880016617826, "enthalpy_of_reaction_pred": 17.408011341147358, "enthalpy_of_reaction_ref": 16.801528467185562, "enthalpy_of_reaction_abs_error": 0.6064828739617951 }, "010779": { "activation_energy_pred": 91.7017104542465, "activation_energy_ref": 69.63564754434628, "activation_energy_abs_error": 22.06606290990021, "enthalpy_of_reaction_pred": 36.07714640168706, "enthalpy_of_reaction_ref": 35.06679953620187, "enthalpy_of_reaction_abs_error": 1.0103468654851895 }, "008786": { "activation_energy_pred": 104.65074864463531, "activation_energy_ref": 99.42453643522458, "activation_energy_abs_error": 5.226212209410733, "enthalpy_of_reaction_pred": 96.81376553114387, "enthalpy_of_reaction_ref": 83.04661223903531, "enthalpy_of_reaction_abs_error": 13.76715329210856 }, "009654": { "activation_energy_pred": 122.32900078277453, "activation_energy_ref": 122.15342599229189, "activation_energy_abs_error": 0.17557479048264213, "enthalpy_of_reaction_pred": 95.66524214381934, "enthalpy_of_reaction_ref": 81.30013163707918, "enthalpy_of_reaction_abs_error": 14.365110506740166 }, "001439": { "activation_energy_pred": 73.03257539367769, "activation_energy_ref": 70.40376686590025, "activation_energy_abs_error": 2.628808527777437, "enthalpy_of_reaction_pred": 10.179070020938525, "enthalpy_of_reaction_ref": 11.79626616029418, "enthalpy_of_reaction_abs_error": 1.6171961393556558 }, "004977": { "activation_energy_pred": 106.63251448940719, "activation_energy_ref": 104.14731224771822, "activation_energy_abs_error": 2.4852022416889668, "enthalpy_of_reaction_pred": 2.139406309725018, "enthalpy_of_reaction_ref": 2.077306722116191, "enthalpy_of_reaction_abs_error": 0.06209958760882728 }, "005099": { "activation_energy_pred": 87.53549816690793, "activation_energy_ref": 70.71646693638468, "activation_energy_abs_error": 16.81903123052325, "enthalpy_of_reaction_pred": 30.829970926279202, "enthalpy_of_reaction_ref": 28.031783487138455, "enthalpy_of_reaction_abs_error": 2.7981874391407473 }, "004379": { "activation_energy_pred": 159.09300921022077, "activation_energy_ref": 139.8303005880298, "activation_energy_abs_error": 19.262708622190985, "enthalpy_of_reaction_pred": 20.234279676617007, "enthalpy_of_reaction_ref": 20.297105005010962, "enthalpy_of_reaction_abs_error": 0.06282532839395572 }, "003960": { "activation_energy_pred": 100.77729722071672, "activation_energy_ref": 74.18697767198319, "activation_energy_abs_error": 26.590319548733532, "enthalpy_of_reaction_pred": 17.29541100905044, "enthalpy_of_reaction_ref": 18.056723323039478, "enthalpy_of_reaction_abs_error": 0.7613123139890376 }, "011499": { "activation_energy_pred": 65.42079294440919, "activation_energy_ref": 51.09258218292962, "activation_energy_abs_error": 14.328210761479568, "enthalpy_of_reaction_pred": -19.975298912788276, "enthalpy_of_reaction_ref": -17.748929623456206, "enthalpy_of_reaction_abs_error": 2.2263692893320695 }, "009466": { "activation_energy_pred": 76.88350675115362, "activation_energy_ref": 50.25934802534175, "activation_energy_abs_error": 26.624158725811867, "enthalpy_of_reaction_pred": -11.124912810511887, "enthalpy_of_reaction_ref": -9.275350228592288, "enthalpy_of_reaction_abs_error": 1.8495625819195993 }, "007198": { "activation_energy_pred": 115.55046079095337, "activation_energy_ref": 57.14412902464392, "activation_energy_abs_error": 58.40633176630945, "enthalpy_of_reaction_pred": 108.36655960360076, "enthalpy_of_reaction_ref": 19.924556597223273, "enthalpy_of_reaction_abs_error": 88.44200300637749 }, "006876": { "activation_energy_pred": 108.20891913867672, "activation_energy_ref": 99.75884629963548, "activation_energy_abs_error": 8.45007283904124, "enthalpy_of_reaction_pred": 8.760305836622138, "enthalpy_of_reaction_ref": 8.321857461560285, "enthalpy_of_reaction_abs_error": 0.43844837506185286 }, "009002": { "activation_energy_pred": 190.7674826271832, "activation_energy_ref": 141.83045627817046, "activation_energy_abs_error": 48.93702634901274, "enthalpy_of_reaction_pred": 130.48126482611406, "enthalpy_of_reaction_ref": 95.27709680449334, "enthalpy_of_reaction_abs_error": 35.20416802162072 }, "010913": { "activation_energy_pred": 116.6314239790081, "activation_energy_ref": 113.97340875901864, "activation_energy_abs_error": 2.6580152199894655, "enthalpy_of_reaction_pred": 23.6460697389266, "enthalpy_of_reaction_ref": 25.196942398295505, "enthalpy_of_reaction_abs_error": 1.5508726593689062 }, "003538": { "activation_energy_pred": 83.13282518216874, "activation_energy_ref": 84.42738692183048, "activation_energy_abs_error": 1.2945617396617308, "enthalpy_of_reaction_pred": 34.50074175244663, "enthalpy_of_reaction_ref": 38.78641539684031, "enthalpy_of_reaction_abs_error": 4.2856736443936825 }, "006278": { "activation_energy_pred": 116.6314239790081, "activation_energy_ref": 83.11129459549556, "activation_energy_abs_error": 33.52012938351254, "enthalpy_of_reaction_pred": 86.13925404899055, "enthalpy_of_reaction_ref": 63.95805159400334, "enthalpy_of_reaction_abs_error": 22.181202454987215 }, "009230": { "activation_energy_pred": 113.16333375062095, "activation_energy_ref": 75.86981764584198, "activation_energy_abs_error": 37.29351610477897, "enthalpy_of_reaction_pred": 71.50121087726438, "enthalpy_of_reaction_ref": 60.52221238714992, "enthalpy_of_reaction_abs_error": 10.978998490114463 }, "001861": { "activation_energy_pred": 101.23895858228207, "activation_energy_ref": 96.51840086010634, "activation_energy_abs_error": 4.720557722175727, "enthalpy_of_reaction_pred": 13.658420282532461, "enthalpy_of_reaction_ref": 16.184618089988362, "enthalpy_of_reaction_abs_error": 2.526197807455901 }, "000349": { "activation_energy_pred": 71.8615319399687, "activation_energy_ref": 60.7506939121522, "activation_energy_abs_error": 11.110838027816499, "enthalpy_of_reaction_pred": 59.745736207056325, "enthalpy_of_reaction_ref": 43.348946003388846, "enthalpy_of_reaction_abs_error": 16.39679020366748 }, "011009": { "activation_energy_pred": 93.34567530278582, "activation_energy_ref": 87.51372796279611, "activation_energy_abs_error": 5.831947339989711, "enthalpy_of_reaction_pred": 103.7949861207453, "enthalpy_of_reaction_ref": 71.0717542534403, "enthalpy_of_reaction_abs_error": 32.723231867305 }, "008918": { "activation_energy_pred": 109.67272345584934, "activation_energy_ref": 82.78813745660591, "activation_energy_abs_error": 26.884585999243427, "enthalpy_of_reaction_pred": 101.36281894758577, "enthalpy_of_reaction_ref": 69.82328849524492, "enthalpy_of_reaction_abs_error": 31.53953045234084 }, "006882": { "activation_energy_pred": 105.43895096925553, "activation_energy_ref": 62.407347853906685, "activation_energy_abs_error": 43.031603115348844, "enthalpy_of_reaction_pred": -4.323852752277162, "enthalpy_of_reaction_ref": -2.9975069752836134, "enthalpy_of_reaction_abs_error": 1.3263457769935485 }, "011835": { "activation_energy_pred": 80.28403678030008, "activation_energy_ref": 43.73668779549189, "activation_energy_abs_error": 36.547348984808195, "enthalpy_of_reaction_pred": 46.34629668830894, "enthalpy_of_reaction_ref": 7.116781346267089, "enthalpy_of_reaction_abs_error": 39.22951534204185 }, "008124": { "activation_energy_pred": 122.12632018502336, "activation_energy_ref": 101.48753851465881, "activation_energy_abs_error": 20.63878167036455, "enthalpy_of_reaction_pred": 83.279205613886, "enthalpy_of_reaction_ref": 80.44937170532648, "enthalpy_of_reaction_abs_error": 2.8298339085595217 }, "007950": { "activation_energy_pred": 139.6694519246521, "activation_energy_ref": 100.03651339589851, "activation_energy_abs_error": 39.632938528753584, "enthalpy_of_reaction_pred": 72.82989479592652, "enthalpy_of_reaction_ref": 33.49426298533217, "enthalpy_of_reaction_abs_error": 39.33563181059435 }, "008316": { "activation_energy_pred": 89.8550650079851, "activation_energy_ref": 88.35527373405057, "activation_energy_abs_error": 1.4997912739345338, "enthalpy_of_reaction_pred": 60.55645859811921, "enthalpy_of_reaction_ref": 56.42230540511082, "enthalpy_of_reaction_abs_error": 4.1341531930083875 }, "000947": { "activation_energy_pred": 73.55053692130605, "activation_energy_ref": 125.01637504916289, "activation_energy_abs_error": 51.46583812785684, "enthalpy_of_reaction_pred": 106.0357327293168, "enthalpy_of_reaction_ref": 104.55001938727219, "enthalpy_of_reaction_abs_error": 1.485713342044619 }, "005409": { "activation_energy_pred": 73.67439728660975, "activation_energy_ref": 86.1740948704246, "activation_energy_abs_error": 12.49969758381485, "enthalpy_of_reaction_pred": 95.95800300725386, "enthalpy_of_reaction_ref": 67.30228408463881, "enthalpy_of_reaction_abs_error": 28.65571892261505 }, "001895": { "activation_energy_pred": 132.45177063770825, "activation_energy_ref": 107.31511142008821, "activation_energy_abs_error": 25.136659217620036, "enthalpy_of_reaction_pred": 94.26899802591652, "enthalpy_of_reaction_ref": 50.591138502029935, "enthalpy_of_reaction_abs_error": 43.67785952388658 }, "008772": { "activation_energy_pred": 61.096940192132024, "activation_energy_ref": 63.30555408904911, "activation_energy_abs_error": 2.208613896917086, "enthalpy_of_reaction_pred": 18.08361333369976, "enthalpy_of_reaction_ref": 12.035000750416657, "enthalpy_of_reaction_abs_error": 6.048612583283102 }, "002248": { "activation_energy_pred": 98.5815907449578, "activation_energy_ref": 76.36948359248345, "activation_energy_abs_error": 22.212107152474346, "enthalpy_of_reaction_pred": 16.833749647485092, "enthalpy_of_reaction_ref": 19.1898844706011, "enthalpy_of_reaction_abs_error": 2.356134823116008 }, "005851": { "activation_energy_pred": 93.33441526957904, "activation_energy_ref": 96.91894861412584, "activation_energy_abs_error": 3.5845333445467986, "enthalpy_of_reaction_pred": 15.482545662409393, "enthalpy_of_reaction_ref": 6.556089666322805, "enthalpy_of_reaction_abs_error": 8.926455996086588 }, "004983": { "activation_energy_pred": 99.49365343488171, "activation_energy_ref": 75.36807244672673, "activation_energy_abs_error": 24.12558098815498, "enthalpy_of_reaction_pred": 66.79451699589845, "enthalpy_of_reaction_ref": 28.96228901424911, "enthalpy_of_reaction_abs_error": 37.83222798164934 }, "003994": { "activation_energy_pred": 76.92854688400985, "activation_energy_ref": 73.56924801840796, "activation_energy_abs_error": 3.359298865601886, "enthalpy_of_reaction_pred": 32.84551687070052, "enthalpy_of_reaction_ref": 35.355054160172585, "enthalpy_of_reaction_abs_error": 2.509537289472064 }, "007508": { "activation_energy_pred": 82.58108355494915, "activation_energy_ref": 79.17215584855876, "activation_energy_abs_error": 3.4089277063903864, "enthalpy_of_reaction_pred": 18.061093267257093, "enthalpy_of_reaction_ref": 19.371234576479765, "enthalpy_of_reaction_abs_error": 1.3101413092226721 }, "002846": { "activation_energy_pred": 91.51028988970211, "activation_energy_ref": 103.26304663706105, "activation_energy_abs_error": 11.752756747358944, "enthalpy_of_reaction_pred": 29.129705911735073, "enthalpy_of_reaction_ref": 24.56888638646342, "enthalpy_of_reaction_abs_error": 4.560819525271654 }, "008540": { "activation_energy_pred": 79.18055352580268, "activation_energy_ref": 83.11163056406076, "activation_energy_abs_error": 3.9310770382580813, "enthalpy_of_reaction_pred": 13.151718788110884, "enthalpy_of_reaction_ref": 10.888259043276776, "enthalpy_of_reaction_abs_error": 2.2634597448341083 }, "009492": { "activation_energy_pred": 119.13115135140833, "activation_energy_ref": 102.82478110975353, "activation_energy_abs_error": 16.306370241654804, "enthalpy_of_reaction_pred": 78.23471073625842, "enthalpy_of_reaction_ref": 78.8197685664345, "enthalpy_of_reaction_abs_error": 0.5850578301760834 }, "001062": { "activation_energy_pred": 102.50008230167441, "activation_energy_ref": 74.15758130140603, "activation_energy_abs_error": 28.342501000268385, "enthalpy_of_reaction_pred": 45.422973965178244, "enthalpy_of_reaction_ref": 49.75857119876309, "enthalpy_of_reaction_abs_error": 4.335597233584849 }, "004510": { "activation_energy_pred": 102.08346107296529, "activation_energy_ref": 78.439293647476, "activation_energy_abs_error": 23.644167425489286, "enthalpy_of_reaction_pred": 25.58279545090045, "enthalpy_of_reaction_ref": 24.119225601258222, "enthalpy_of_reaction_abs_error": 1.4635698496422265 }, "006247": { "activation_energy_pred": 101.67809987743385, "activation_energy_ref": 77.5543129897851, "activation_energy_abs_error": 24.12378688764875, "enthalpy_of_reaction_pred": -5.235915442171972, "enthalpy_of_reaction_ref": -3.7461813477857504, "enthalpy_of_reaction_abs_error": 1.4897340943862218 }, "007395": { "activation_energy_pred": 108.18639907223405, "activation_energy_ref": 111.49928796413587, "activation_energy_abs_error": 3.312888891901821, "enthalpy_of_reaction_pred": 2.004285911185434, "enthalpy_of_reaction_ref": 0.9669561078771949, "enthalpy_of_reaction_abs_error": 1.0373298033082392 }, "010322": { "activation_energy_pred": 91.61163018859224, "activation_energy_ref": 76.46608754302724, "activation_energy_abs_error": 15.145542645565001, "enthalpy_of_reaction_pred": -12.363516463490669, "enthalpy_of_reaction_ref": -12.710915841307724, "enthalpy_of_reaction_abs_error": 0.3473993778170552 }, "003735": { "activation_energy_pred": 82.62612368777627, "activation_energy_ref": 94.85486502212007, "activation_energy_abs_error": 12.228741334343795, "enthalpy_of_reaction_pred": 16.586028916877694, "enthalpy_of_reaction_ref": 16.493184065358946, "enthalpy_of_reaction_abs_error": 0.09284485151874833 }, "006075": { "activation_energy_pred": 90.1590859045973, "activation_energy_ref": 66.08834138637758, "activation_energy_abs_error": 24.070744518219726, "enthalpy_of_reaction_pred": 74.54141984370654, "enthalpy_of_reaction_ref": 57.39087515344727, "enthalpy_of_reaction_abs_error": 17.150544690259267 }, "009801": { "activation_energy_pred": 87.51297810047981, "activation_energy_ref": 100.80269553305698, "activation_energy_abs_error": 13.289717432577163, "enthalpy_of_reaction_pred": 13.016598389629507, "enthalpy_of_reaction_ref": 16.62779883609619, "enthalpy_of_reaction_abs_error": 3.6112004464666825 }, "010110": { "activation_energy_pred": 99.29097283713054, "activation_energy_ref": 72.19198418824817, "activation_energy_abs_error": 27.09898864888237, "enthalpy_of_reaction_pred": 81.5001203668653, "enthalpy_of_reaction_ref": 63.79220216386602, "enthalpy_of_reaction_abs_error": 17.70791820299928 }, "006849": { "activation_energy_pred": 97.89472871919861, "activation_energy_ref": 81.98020805694978, "activation_energy_abs_error": 15.914520662248833, "enthalpy_of_reaction_pred": 42.09000413533067, "enthalpy_of_reaction_ref": 35.67887965941918, "enthalpy_of_reaction_abs_error": 6.4111244759114925 }, "003507": { "activation_energy_pred": 74.93552100600209, "activation_energy_ref": 73.32594202188193, "activation_energy_abs_error": 1.6095789841201622, "enthalpy_of_reaction_pred": 56.02992524806177, "enthalpy_of_reaction_ref": 59.02057561909896, "enthalpy_of_reaction_abs_error": 2.990650371037191 }, "000382": { "activation_energy_pred": 96.27328393710195, "activation_energy_ref": 100.37360243688454, "activation_energy_abs_error": 4.100318499782588, "enthalpy_of_reaction_pred": 22.94794767998974, "enthalpy_of_reaction_ref": 24.58249637624249, "enthalpy_of_reaction_abs_error": 1.6345486962527502 }, "001250": { "activation_energy_pred": 87.43415786803234, "activation_energy_ref": 114.56222302807146, "activation_energy_abs_error": 27.128065160039114, "enthalpy_of_reaction_pred": 35.09752351252246, "enthalpy_of_reaction_ref": 36.40644135090406, "enthalpy_of_reaction_abs_error": 1.3089178383816034 }, "004722": { "activation_energy_pred": 117.2507258054975, "activation_energy_ref": 102.10832608450437, "activation_energy_abs_error": 15.142399720993126, "enthalpy_of_reaction_pred": 78.29101090229233, "enthalpy_of_reaction_ref": 63.211350550467614, "enthalpy_of_reaction_abs_error": 15.079660351824714 }, "010574": { "activation_energy_pred": 83.279205613886, "activation_energy_ref": 100.757651837921, "activation_energy_abs_error": 17.478446224034997, "enthalpy_of_reaction_pred": 14.412842507532332, "enthalpy_of_reaction_ref": 4.181761009152979, "enthalpy_of_reaction_abs_error": 10.231081498379353 }, "006411": { "activation_energy_pred": 154.98309708893066, "activation_energy_ref": 155.4273690287664, "activation_energy_abs_error": 0.444271939835744, "enthalpy_of_reaction_pred": 26.641238572541624, "enthalpy_of_reaction_ref": 28.44668238228769, "enthalpy_of_reaction_abs_error": 1.805443809746066 }, "003163": { "activation_energy_pred": 68.42722181120189, "activation_energy_ref": 68.3591807456396, "activation_energy_abs_error": 0.06804106556228362, "enthalpy_of_reaction_pred": -7.870763213111786, "enthalpy_of_reaction_ref": -10.336635878920788, "enthalpy_of_reaction_abs_error": 2.4658726658090018 }, "009459": { "activation_energy_pred": 61.70498198544374, "activation_energy_ref": 76.29679208190646, "activation_energy_abs_error": 14.591810096462723, "enthalpy_of_reaction_pred": 38.666954039770644, "enthalpy_of_reaction_ref": 67.19878951564897, "enthalpy_of_reaction_abs_error": 28.531835475878324 }, "001634": { "activation_energy_pred": 74.72158037504414, "activation_energy_ref": 69.29144185592304, "activation_energy_abs_error": 5.430138519121101, "enthalpy_of_reaction_pred": 65.57843340933323, "enthalpy_of_reaction_ref": 53.32302110316232, "enthalpy_of_reaction_abs_error": 12.25541230617091 }, "005294": { "activation_energy_pred": 111.31668830433046, "activation_energy_ref": 76.87419628383941, "activation_energy_abs_error": 34.442492020491045, "enthalpy_of_reaction_pred": 44.11681011292967, "enthalpy_of_reaction_ref": 61.493712290917756, "enthalpy_of_reaction_abs_error": 17.376902177988086 }, "004346": { "activation_energy_pred": 105.92313239723444, "activation_energy_ref": 89.12441257022147, "activation_energy_abs_error": 16.798719827012974, "enthalpy_of_reaction_pred": 86.57839534414234, "enthalpy_of_reaction_ref": 66.19804566341918, "enthalpy_of_reaction_abs_error": 20.380349680723157 }, "001406": { "activation_energy_pred": 101.20517848266172, "activation_energy_ref": 85.76197822665563, "activation_energy_abs_error": 15.443200256006094, "enthalpy_of_reaction_pred": 19.344737053092103, "enthalpy_of_reaction_ref": 17.307017826999072, "enthalpy_of_reaction_abs_error": 2.0377192260930315 }, "004948": { "activation_energy_pred": 86.27437444750103, "activation_energy_ref": 80.51697944806074, "activation_energy_abs_error": 5.757394999440294, "enthalpy_of_reaction_pred": -0.32654096305486746, "enthalpy_of_reaction_ref": 0.5219494974589907, "enthalpy_of_reaction_abs_error": 0.8484904605138581 }, "004174": { "activation_energy_pred": 97.26416685950244, "activation_energy_ref": 91.06627438939176, "activation_energy_abs_error": 6.1978924701106735, "enthalpy_of_reaction_pred": 27.6996816941828, "enthalpy_of_reaction_ref": 25.33684173988877, "enthalpy_of_reaction_abs_error": 2.3628399542940315 }, "010746": { "activation_energy_pred": 90.05774560573627, "activation_energy_ref": 90.6305541031179, "activation_energy_abs_error": 0.5728084973816294, "enthalpy_of_reaction_pred": 96.07060333935078, "enthalpy_of_reaction_ref": 61.33523465352482, "enthalpy_of_reaction_abs_error": 34.73536868582596 }, "011694": { "activation_energy_pred": 76.2191647918662, "activation_energy_ref": 86.06543414163752, "activation_energy_abs_error": 9.846269349771319, "enthalpy_of_reaction_pred": -39.74791722782538, "enthalpy_of_reaction_ref": -38.35003001333098, "enthalpy_of_reaction_abs_error": 1.3978872144944035 }, "006623": { "activation_energy_pred": 76.25294489145745, "activation_energy_ref": 84.85170799682965, "activation_energy_abs_error": 8.5987631053722, "enthalpy_of_reaction_pred": 6.508299194800202, "enthalpy_of_reaction_ref": 7.997047588229179, "enthalpy_of_reaction_abs_error": 1.4887483934289776 }, "003351": { "activation_energy_pred": 87.5805382997496, "activation_energy_ref": 63.47503767744638, "activation_energy_abs_error": 24.105500622303225, "enthalpy_of_reaction_pred": 16.59728895011358, "enthalpy_of_reaction_ref": 17.77148915300495, "enthalpy_of_reaction_abs_error": 1.1742002028913703 }, "002283": { "activation_energy_pred": 107.17299608342, "activation_energy_ref": 117.41655870201066, "activation_energy_abs_error": 10.243562618590659, "enthalpy_of_reaction_pred": 33.532378896459704, "enthalpy_of_reaction_ref": 33.48441968378029, "enthalpy_of_reaction_abs_error": 0.04795921267941594 }, "010580": { "activation_energy_pred": 91.90439105199766, "activation_energy_ref": 105.23553148223436, "activation_energy_abs_error": 13.331140430236701, "enthalpy_of_reaction_pred": -4.616613615711685, "enthalpy_of_reaction_ref": -5.587569867697312, "enthalpy_of_reaction_abs_error": 0.9709562519856263 }, "007537": { "activation_energy_pred": 107.28559641554602, "activation_energy_ref": 114.5704765971459, "activation_energy_abs_error": 7.284880181599874, "enthalpy_of_reaction_pred": 69.04652363772038, "enthalpy_of_reaction_ref": 52.04207871877588, "enthalpy_of_reaction_abs_error": 17.0044449189445 }, "011452": { "activation_energy_pred": 80.80199830792844, "activation_energy_ref": 78.34511815858423, "activation_energy_abs_error": 2.456880149344215, "enthalpy_of_reaction_pred": 77.73926927507273, "enthalpy_of_reaction_ref": 73.59226845361991, "enthalpy_of_reaction_abs_error": 4.147000821452821 }, "002879": { "activation_energy_pred": 105.97943256326835, "activation_energy_ref": 85.53944762487663, "activation_energy_abs_error": 20.439984938391717, "enthalpy_of_reaction_pred": 28.57796428448637, "enthalpy_of_reaction_ref": 26.735854482802097, "enthalpy_of_reaction_abs_error": 1.8421098016842734 }, "003197": { "activation_energy_pred": 112.28505116031738, "activation_energy_ref": 71.51141580104013, "activation_energy_abs_error": 40.77363535927725, "enthalpy_of_reaction_pred": 62.17790338018676, "enthalpy_of_reaction_ref": 57.37354635444353, "enthalpy_of_reaction_abs_error": 4.804357025743229 }, "002045": { "activation_energy_pred": 111.38424850360025, "activation_energy_ref": 91.30678150546737, "activation_energy_abs_error": 20.077466998132877, "enthalpy_of_reaction_pred": 94.38159835798433, "enthalpy_of_reaction_ref": 71.48383249359904, "enthalpy_of_reaction_abs_error": 22.897765864385292 }, "000712": { "activation_energy_pred": 101.40785908041289, "activation_energy_ref": 68.13501905847806, "activation_energy_abs_error": 33.272840021934826, "enthalpy_of_reaction_pred": 59.16021448018728, "enthalpy_of_reaction_ref": 44.823170460324036, "enthalpy_of_reaction_abs_error": 14.337044019863242 }, "005260": { "activation_energy_pred": 132.3616903720249, "activation_energy_ref": 116.0436598903907, "activation_energy_abs_error": 16.318030481634196, "enthalpy_of_reaction_pred": 20.898621635948075, "enthalpy_of_reaction_ref": 21.421297034539748, "enthalpy_of_reaction_abs_error": 0.522675398591673 }, "000520": { "activation_energy_pred": 125.32416961638955, "activation_energy_ref": 117.12439124283264, "activation_energy_abs_error": 8.19977837355691, "enthalpy_of_reaction_pred": 32.60905617332901, "enthalpy_of_reaction_ref": 34.15225998306414, "enthalpy_of_reaction_abs_error": 1.5432038097351324 }, "005052": { "activation_energy_pred": 119.75045317789773, "activation_energy_ref": 128.93703646655194, "activation_energy_abs_error": 9.18658328865422, "enthalpy_of_reaction_pred": 95.60894197778543, "enthalpy_of_reaction_ref": 96.83434496613336, "enthalpy_of_reaction_abs_error": 1.2254029883479234 }, "004180": { "activation_energy_pred": 72.109252670547, "activation_energy_ref": 68.54910219134763, "activation_energy_abs_error": 3.560150479199365, "enthalpy_of_reaction_pred": 1.3512039850756992, "enthalpy_of_reaction_ref": 2.610816575208446, "enthalpy_of_reaction_abs_error": 1.2596125901327468 }, "007705": { "activation_energy_pred": 124.3107666275755, "activation_energy_ref": 123.2031165229564, "activation_energy_abs_error": 1.107650104619097, "enthalpy_of_reaction_pred": 49.003664525662316, "enthalpy_of_reaction_ref": 43.24611948092934, "enthalpy_of_reaction_abs_error": 5.757545044732979 }, "011660": { "activation_energy_pred": 88.0084195616655, "activation_energy_ref": 89.64478199888254, "activation_energy_abs_error": 1.6363624372170307, "enthalpy_of_reaction_pred": 62.853505372739164, "enthalpy_of_reaction_ref": 52.36590220997459, "enthalpy_of_reaction_abs_error": 10.487603162764572 }, "002277": { "activation_energy_pred": 133.0260323313414, "activation_energy_ref": 121.33594106690725, "activation_energy_abs_error": 11.690091264434159, "enthalpy_of_reaction_pred": 57.96665096000652, "enthalpy_of_reaction_ref": 59.34637771034613, "enthalpy_of_reaction_abs_error": 1.3797267503396142 }, "000144": { "activation_energy_pred": 114.04161634092452, "activation_energy_ref": 84.56154969742056, "activation_energy_abs_error": 29.48006664350396, "enthalpy_of_reaction_pred": 29.726487671781797, "enthalpy_of_reaction_ref": 28.37036863612593, "enthalpy_of_reaction_abs_error": 1.3561190356558654 }, "001096": { "activation_energy_pred": 58.43957235480775, "activation_energy_ref": 61.69970488117542, "activation_energy_abs_error": 3.26013252636767, "enthalpy_of_reaction_pred": 17.644472038547974, "enthalpy_of_reaction_ref": 11.869268350797938, "enthalpy_of_reaction_abs_error": 5.775203687750036 }, "000978": { "activation_energy_pred": 109.36870255917893, "activation_energy_ref": 84.76296385328169, "activation_energy_abs_error": 24.605738705897238, "enthalpy_of_reaction_pred": 88.48134095646674, "enthalpy_of_reaction_ref": 51.77842805013643, "enthalpy_of_reaction_abs_error": 36.70291290633031 }, "005436": { "activation_energy_pred": 112.42017155882786, "activation_energy_ref": 98.48124897986418, "activation_energy_abs_error": 13.938922578963684, "enthalpy_of_reaction_pred": 5.832697202276904, "enthalpy_of_reaction_ref": 3.966448021004908, "enthalpy_of_reaction_abs_error": 1.8662491812719963 }, "011204": { "activation_energy_pred": 106.14833306142827, "activation_energy_ref": 106.51346062892117, "activation_energy_abs_error": 0.3651275674928911, "enthalpy_of_reaction_pred": 92.70385340985376, "enthalpy_of_reaction_ref": 96.35467686719494, "enthalpy_of_reaction_abs_error": 3.6508234573411755 }, "007361": { "activation_energy_pred": 111.38424850360025, "activation_energy_ref": 81.3020823757106, "activation_energy_abs_error": 30.08216612788965, "enthalpy_of_reaction_pred": 97.4668474572536, "enthalpy_of_reaction_ref": 72.8702919727366, "enthalpy_of_reaction_abs_error": 24.596555484517012 }, "002613": { "activation_energy_pred": 103.70490585506195, "activation_energy_ref": 92.10601368692005, "activation_energy_abs_error": 11.598892168141901, "enthalpy_of_reaction_pred": 23.510949340445222, "enthalpy_of_reaction_ref": 23.183218824327923, "enthalpy_of_reaction_abs_error": 0.327730516117299 }, "008329": { "activation_energy_pred": 95.41752141321194, "activation_energy_ref": 84.29429110046476, "activation_energy_abs_error": 11.123230312747182, "enthalpy_of_reaction_pred": 30.154368933755904, "enthalpy_of_reaction_ref": 32.610118232958484, "enthalpy_of_reaction_abs_error": 2.45574929920258 }, "006081": { "activation_energy_pred": 99.29097283713054, "activation_energy_ref": 87.21035299656796, "activation_energy_abs_error": 12.080619840562576, "enthalpy_of_reaction_pred": 51.60473219692358, "enthalpy_of_reaction_ref": 50.76254484214587, "enthalpy_of_reaction_abs_error": 0.8421873547777068 }, "011036": { "activation_energy_pred": 116.85662464320194, "activation_energy_ref": 122.2812034827657, "activation_energy_abs_error": 5.424578839563765, "enthalpy_of_reaction_pred": 48.14790200177231, "enthalpy_of_reaction_ref": 50.29407847719267, "enthalpy_of_reaction_abs_error": 2.1461764754203614 }, "008927": { "activation_energy_pred": 124.08556596338167, "activation_energy_ref": 104.74864576960681, "activation_energy_abs_error": 19.33692019377486, "enthalpy_of_reaction_pred": 45.76077496143989, "enthalpy_of_reaction_ref": 45.21354986296501, "enthalpy_of_reaction_abs_error": 0.5472250984748825 }, "007153": { "activation_energy_pred": 123.31988370517502, "activation_energy_ref": 93.32541653318913, "activation_energy_abs_error": 29.99446717198589, "enthalpy_of_reaction_pred": 73.59557705416228, "enthalpy_of_reaction_ref": 38.358444475830765, "enthalpy_of_reaction_abs_error": 35.23713257833151 }, "002421": { "activation_energy_pred": 76.78216645229259, "activation_energy_ref": 76.09968973181094, "activation_energy_abs_error": 0.6824767204816453, "enthalpy_of_reaction_pred": 12.791397725435672, "enthalpy_of_reaction_ref": 13.525099816004513, "enthalpy_of_reaction_abs_error": 0.7337020905688405 }, "000376": { "activation_energy_pred": 94.51671875649481, "activation_energy_ref": 73.16802663297858, "activation_energy_abs_error": 21.34869212351623, "enthalpy_of_reaction_pred": 7.071300855255686, "enthalpy_of_reaction_ref": 5.03431248042034, "enthalpy_of_reaction_abs_error": 2.036988374835346 }, "005604": { "activation_energy_pred": 84.23630843666615, "activation_energy_ref": 80.41307329564006, "activation_energy_abs_error": 3.823235141026089, "enthalpy_of_reaction_pred": 52.43797465440002, "enthalpy_of_reaction_ref": 53.03693552836194, "enthalpy_of_reaction_abs_error": 0.5989608739619143 }, "005258": { "activation_energy_pred": 107.55583721253788, "activation_energy_ref": 85.88651312483125, "activation_energy_abs_error": 21.669324087706627, "enthalpy_of_reaction_pred": 97.24164679308888, "enthalpy_of_reaction_ref": 69.46836212155176, "enthalpy_of_reaction_abs_error": 27.773284671537112 }, "003993": { "activation_energy_pred": 58.05673122568987, "activation_energy_ref": 63.09747314735432, "activation_energy_abs_error": 5.0407419216644485, "enthalpy_of_reaction_pred": 21.045002067665337, "enthalpy_of_reaction_ref": 24.020701722911326, "enthalpy_of_reaction_abs_error": 2.9756996552459896 }, "002841": { "activation_energy_pred": 74.78914057431393, "activation_energy_ref": 61.89171059950604, "activation_energy_abs_error": 12.897429974807892, "enthalpy_of_reaction_pred": 5.539936338842381, "enthalpy_of_reaction_ref": 6.463331783976173, "enthalpy_of_reaction_abs_error": 0.9233954451337922 }, "008547": { "activation_energy_pred": 103.52474532372435, "activation_energy_ref": 96.447217756795, "activation_energy_abs_error": 7.077527566929348, "enthalpy_of_reaction_pred": 77.80682947431342, "enthalpy_of_reaction_ref": 76.52412476259633, "enthalpy_of_reaction_abs_error": 1.2827047117170878 }, "009495": { "activation_energy_pred": 86.972496506467, "activation_energy_ref": 66.70463994189049, "activation_energy_abs_error": 20.267856564576505, "enthalpy_of_reaction_pred": 70.6904884862306, "enthalpy_of_reaction_ref": 43.68437063830788, "enthalpy_of_reaction_abs_error": 27.006117847922724 }, "011658": { "activation_energy_pred": 96.16068360500503, "activation_energy_ref": 76.71750679740217, "activation_energy_abs_error": 19.443176807602867, "enthalpy_of_reaction_pred": 61.99774284884916, "enthalpy_of_reaction_ref": 27.205507907347055, "enthalpy_of_reaction_abs_error": 34.7922349415021 }, "008775": { "activation_energy_pred": 109.04216159615316, "activation_energy_ref": 111.07103717385326, "activation_energy_abs_error": 2.0288755777000915, "enthalpy_of_reaction_pred": 43.17096732338541, "enthalpy_of_reaction_ref": 46.05586257620598, "enthalpy_of_reaction_abs_error": 2.88489525282057 }, "005856": { "activation_energy_pred": 130.13220379664563, "activation_energy_ref": 112.15487156054587, "activation_energy_abs_error": 17.977332236099755, "enthalpy_of_reaction_pred": 17.869672702712705, "enthalpy_of_reaction_ref": 18.904348217562074, "enthalpy_of_reaction_abs_error": 1.0346755148493685 }, "004984": { "activation_energy_pred": 106.745114821475, "activation_energy_ref": 98.44557199277915, "activation_energy_abs_error": 8.299542828695849, "enthalpy_of_reaction_pred": 118.86091055438737, "enthalpy_of_reaction_ref": 87.19876270875102, "enthalpy_of_reaction_abs_error": 31.662147845636355 }, "000518": { "activation_energy_pred": 102.70276289948379, "activation_energy_ref": 93.77633767115185, "activation_energy_abs_error": 8.926425228331937, "enthalpy_of_reaction_pred": 24.276631598651875, "enthalpy_of_reaction_ref": 26.565139720856678, "enthalpy_of_reaction_abs_error": 2.288508122204803 }, "007359": { "activation_energy_pred": 125.88717127681593, "activation_energy_ref": 109.67172862301231, "activation_energy_abs_error": 16.21544265380362, "enthalpy_of_reaction_pred": 89.78750480871531, "enthalpy_of_reaction_ref": 68.25118254128029, "enthalpy_of_reaction_abs_error": 21.536322267435025 }, "008311": { "activation_energy_pred": 90.19286600421765, "activation_energy_ref": 71.28657031684997, "activation_energy_abs_error": 18.906295687367674, "enthalpy_of_reaction_pred": 67.24491832425701, "enthalpy_of_reaction_ref": 68.58110228681471, "enthalpy_of_reaction_abs_error": 1.3361839625576977 }, "000940": { "activation_energy_pred": 83.75212700868724, "activation_energy_ref": 66.37798368476797, "activation_energy_abs_error": 17.37414332391927, "enthalpy_of_reaction_pred": 52.15647382417228, "enthalpy_of_reaction_ref": 15.28849487248226, "enthalpy_of_reaction_abs_error": 36.86797895169002 }, "001892": { "activation_energy_pred": 138.8699895668251, "activation_energy_ref": 108.26529752608621, "activation_energy_abs_error": 30.604692040738882, "enthalpy_of_reaction_pred": 74.45133957805228, "enthalpy_of_reaction_ref": 72.21386224252637, "enthalpy_of_reaction_abs_error": 2.2374773355259094 }, "011832": { "activation_energy_pred": 98.36765011397074, "activation_energy_ref": 78.21236583590508, "activation_energy_abs_error": 20.155284278065665, "enthalpy_of_reaction_pred": 8.535105172428302, "enthalpy_of_reaction_ref": 10.303011851705378, "enthalpy_of_reaction_abs_error": 1.7679066792770755 }, "002419": { "activation_energy_pred": 40.637459851335734, "activation_energy_ref": 42.975871805421775, "activation_energy_abs_error": 2.338411954086041, "enthalpy_of_reaction_pred": -29.625147372920765, "enthalpy_of_reaction_ref": -28.974686969449976, "enthalpy_of_reaction_abs_error": 0.6504604034707882 }, "006885": { "activation_energy_pred": 108.36655960360076, "activation_energy_ref": 92.41403711767634, "activation_energy_abs_error": 15.952522485924419, "enthalpy_of_reaction_pred": 50.6701494405861, "enthalpy_of_reaction_ref": 51.71338719749474, "enthalpy_of_reaction_abs_error": 1.0432377569086384 }, "007957": { "activation_energy_pred": 104.83090917594382, "activation_energy_ref": 93.64082675415557, "activation_energy_abs_error": 11.190082421788247, "enthalpy_of_reaction_pred": 82.851324351941, "enthalpy_of_reaction_ref": 52.08013973975903, "enthalpy_of_reaction_abs_error": 30.77118461218197 }, "008123": { "activation_energy_pred": 103.70490585506195, "activation_energy_ref": 99.04009967262391, "activation_energy_abs_error": 4.664806182438042, "enthalpy_of_reaction_pred": 87.60305836616317, "enthalpy_of_reaction_ref": 79.40431985002942, "enthalpy_of_reaction_abs_error": 8.198738516133744 }, "009237": { "activation_energy_pred": 70.5103279548639, "activation_energy_ref": 44.97382179979468, "activation_energy_abs_error": 25.53650615506922, "enthalpy_of_reaction_pred": -35.10878354572924, "enthalpy_of_reaction_ref": -38.95404287503334, "enthalpy_of_reaction_abs_error": 3.845259329304099 }, "000188": { "activation_energy_pred": 54.419740499171894, "activation_energy_ref": 49.33234952305793, "activation_energy_abs_error": 5.087390976113966, "enthalpy_of_reaction_pred": 41.121641279314645, "enthalpy_of_reaction_ref": 48.19856174453162, "enthalpy_of_reaction_abs_error": 7.076920465216972 }, "004528": { "activation_energy_pred": 124.4346269928501, "activation_energy_ref": 87.46913952575414, "activation_energy_abs_error": 36.965487467095954, "enthalpy_of_reaction_pred": 3.9860517559864093, "enthalpy_of_reaction_ref": 7.742779817432165, "enthalpy_of_reaction_abs_error": 3.756728061445756 }, "001866": { "activation_energy_pred": 120.2571546723193, "activation_energy_ref": 122.72684783098521, "activation_energy_abs_error": 2.4696931586659048, "enthalpy_of_reaction_pred": 36.15596663416363, "enthalpy_of_reaction_ref": 36.020752644195454, "enthalpy_of_reaction_abs_error": 0.1352139899681788 }, "001268": { "activation_energy_pred": 90.60948723295587, "activation_energy_ref": 71.8730923566327, "activation_energy_abs_error": 18.736394876323175, "enthalpy_of_reaction_pred": 58.101771358517, "enthalpy_of_reaction_ref": 25.654337112035137, "enthalpy_of_reaction_abs_error": 32.44743424648186 }, "009839": { "activation_energy_pred": 87.53549816692248, "activation_energy_ref": 52.55910465159104, "activation_energy_abs_error": 34.97639351533144, "enthalpy_of_reaction_pred": 57.336089100310346, "enthalpy_of_reaction_ref": 20.161604504683055, "enthalpy_of_reaction_abs_error": 37.17448459562729 }, "010128": { "activation_energy_pred": 148.8125988903921, "activation_energy_ref": 106.23841351011652, "activation_energy_abs_error": 42.574185380275594, "enthalpy_of_reaction_pred": 102.60142260056455, "enthalpy_of_reaction_ref": 70.26546158659039, "enthalpy_of_reaction_abs_error": 32.335961013974156 }, "009005": { "activation_energy_pred": 133.47643365969998, "activation_energy_ref": 120.78423852255219, "activation_energy_abs_error": 12.692195137147792, "enthalpy_of_reaction_pred": 89.6749044766184, "enthalpy_of_reaction_ref": 81.03219614562113, "enthalpy_of_reaction_abs_error": 8.642708330997266 }, "006871": { "activation_energy_pred": 75.55482283252059, "activation_energy_ref": 72.61663778065122, "activation_energy_abs_error": 2.938185051869368, "enthalpy_of_reaction_pred": 22.520066418044735, "enthalpy_of_reaction_ref": 23.739288395212498, "enthalpy_of_reaction_abs_error": 1.2192219771677628 }, "010914": { "activation_energy_pred": 94.78695955351577, "activation_energy_ref": 89.4281973001489, "activation_energy_abs_error": 5.358762253366876, "enthalpy_of_reaction_pred": 25.853036247892305, "enthalpy_of_reaction_ref": 28.78540357539896, "enthalpy_of_reaction_abs_error": 2.932367327506654 }, "003967": { "activation_energy_pred": 94.7081393210683, "activation_energy_ref": 105.92873326624976, "activation_energy_abs_error": 11.220593945181463, "enthalpy_of_reaction_pred": 38.35167310992256, "enthalpy_of_reaction_ref": 38.72115140189999, "enthalpy_of_reaction_abs_error": 0.36947829197742976 }, "006429": { "activation_energy_pred": 68.57360224294825, "activation_energy_ref": 57.84517919487553, "activation_energy_abs_error": 10.728423048072727, "enthalpy_of_reaction_pred": 14.23268197622383, "enthalpy_of_reaction_ref": 14.522399331588531, "enthalpy_of_reaction_abs_error": 0.2897173553647008 }, "002089": { "activation_energy_pred": 156.2442208083521, "activation_energy_ref": 140.68310049027787, "activation_energy_abs_error": 15.561120318074245, "enthalpy_of_reaction_pred": 103.90758645281312, "enthalpy_of_reaction_ref": 86.27745697222417, "enthalpy_of_reaction_abs_error": 17.63012948058895 }, "009461": { "activation_energy_pred": 110.05556458493811, "activation_energy_ref": 100.21144439378986, "activation_energy_abs_error": 9.84412019114825, "enthalpy_of_reaction_pred": 37.18062965615536, "enthalpy_of_reaction_ref": 39.99046271032421, "enthalpy_of_reaction_abs_error": 2.8098330541688483 }, "003369": { "activation_energy_pred": 110.77620671031764, "activation_energy_ref": 79.91018301714212, "activation_energy_abs_error": 30.86602369317552, "enthalpy_of_reaction_pred": 72.55965399890556, "enthalpy_of_reaction_ref": 38.693971331987996, "enthalpy_of_reaction_abs_error": 33.865682666917564 }, "008781": { "activation_energy_pred": 114.08665647378075, "activation_energy_ref": 122.95750436649541, "activation_energy_abs_error": 8.870847892714664, "enthalpy_of_reaction_pred": 67.85296011756873, "enthalpy_of_reaction_ref": 57.520692551654065, "enthalpy_of_reaction_abs_error": 10.332267565914663 }, "009653": { "activation_energy_pred": 60.55645859811921, "activation_energy_ref": 57.50218234065687, "activation_energy_abs_error": 3.054276257462334, "enthalpy_of_reaction_pred": -15.313645164249465, "enthalpy_of_reaction_ref": -10.980317942827241, "enthalpy_of_reaction_abs_error": 4.333327221422223 }, "004970": { "activation_energy_pred": 102.37622193639982, "activation_energy_ref": 81.35412543680286, "activation_energy_abs_error": 21.022096499596955, "enthalpy_of_reaction_pred": 5.5624564052559435, "enthalpy_of_reaction_ref": 6.781123152381042, "enthalpy_of_reaction_abs_error": 1.2186667471250985 }, "011031": { "activation_energy_pred": 88.58268125535687, "activation_energy_ref": 90.65040034454432, "activation_energy_abs_error": 2.067719089187449, "enthalpy_of_reaction_pred": 15.279865064658225, "enthalpy_of_reaction_ref": 6.113129740755539, "enthalpy_of_reaction_abs_error": 9.166735323902685 }, "006086": { "activation_energy_pred": 89.68616450982518, "activation_energy_ref": 74.776895165327, "activation_energy_abs_error": 14.90926934449817, "enthalpy_of_reaction_pred": 52.539314953261055, "enthalpy_of_reaction_ref": 35.95352134434506, "enthalpy_of_reaction_abs_error": 16.585793608915992 }, "007154": { "activation_energy_pred": 100.93493768564076, "activation_energy_ref": 83.5915450231696, "activation_energy_abs_error": 17.34339266247116, "enthalpy_of_reaction_pred": 37.788671449467074, "enthalpy_of_reaction_ref": 38.47021451391629, "enthalpy_of_reaction_abs_error": 0.6815430644492153 }, "008920": { "activation_energy_pred": 112.55529195736744, "activation_energy_ref": 91.76464603556087, "activation_energy_abs_error": 20.790645921806572, "enthalpy_of_reaction_pred": 33.14953776737093, "enthalpy_of_reaction_ref": 35.67024174082326, "enthalpy_of_reaction_abs_error": 2.5207039734523278 }, "002426": { "activation_energy_pred": 62.245463579456555, "activation_energy_ref": 62.937794645142276, "activation_energy_abs_error": 0.6923310656857211, "enthalpy_of_reaction_pred": -7.420361884724116, "enthalpy_of_reaction_ref": -3.766048673482146, "enthalpy_of_reaction_abs_error": 3.65431321124197 }, "007968": { "activation_energy_pred": 100.50705642369576, "activation_energy_ref": 77.58466210789629, "activation_energy_abs_error": 22.922394315799465, "enthalpy_of_reaction_pred": 49.72430665104184, "enthalpy_of_reaction_ref": 32.372002116113435, "enthalpy_of_reaction_abs_error": 17.352304534928408 }, "000371": { "activation_energy_pred": 98.60411081137136, "activation_energy_ref": 90.62418845904176, "activation_energy_abs_error": 7.979922352329595, "enthalpy_of_reaction_pred": 62.583264575718204, "enthalpy_of_reaction_ref": 49.95845711801667, "enthalpy_of_reaction_abs_error": 12.624807457701536 }, "005603": { "activation_energy_pred": 99.02073204010958, "activation_energy_ref": 87.84312348690582, "activation_energy_abs_error": 11.177608553203754, "enthalpy_of_reaction_pred": 92.09581161654205, "enthalpy_of_reaction_ref": 75.55471358678187, "enthalpy_of_reaction_abs_error": 16.541098029760178 }, "000143": { "activation_energy_pred": 64.70015081900056, "activation_energy_ref": 36.70094226670335, "activation_energy_abs_error": 27.999208552297205, "enthalpy_of_reaction_pred": 4.504013283585664, "enthalpy_of_reaction_ref": 6.266847091465024, "enthalpy_of_reaction_abs_error": 1.7628338078793604 }, "001091": { "activation_energy_pred": 68.37092164513888, "activation_energy_ref": 61.45616658066865, "activation_energy_abs_error": 6.914755064470228, "enthalpy_of_reaction_pred": 27.587081362085883, "enthalpy_of_reaction_ref": 30.452375466848025, "enthalpy_of_reaction_abs_error": 2.8652941047621425 }, "005431": { "activation_energy_pred": 100.75477715430316, "activation_energy_ref": 74.17508147328044, "activation_energy_abs_error": 26.579695681022713, "enthalpy_of_reaction_pred": 91.40894959081197, "enthalpy_of_reaction_ref": 47.95333349829889, "enthalpy_of_reaction_abs_error": 43.45561609251308 }, "011203": { "activation_energy_pred": 109.92044418642763, "activation_energy_ref": 96.8774806560541, "activation_energy_abs_error": 13.042963530373527, "enthalpy_of_reaction_pred": 23.544729440065566, "enthalpy_of_reaction_ref": 24.073081819253275, "enthalpy_of_reaction_abs_error": 0.5283523791877087 }, "007366": { "activation_energy_pred": 100.75477715430316, "activation_energy_ref": 69.64390625897795, "activation_energy_abs_error": 31.110870895325206, "enthalpy_of_reaction_pred": 73.75321751905722, "enthalpy_of_reaction_ref": 63.10016353134415, "enthalpy_of_reaction_abs_error": 10.653053987713065 }, "002614": { "activation_energy_pred": 115.03249926335411, "activation_energy_ref": 74.71333529776894, "activation_energy_abs_error": 40.319163965585176, "enthalpy_of_reaction_pred": 96.27328393713105, "enthalpy_of_reaction_ref": 65.74010106321657, "enthalpy_of_reaction_abs_error": 30.533182873914484 }, "005869": { "activation_energy_pred": 105.86683223120053, "activation_energy_ref": 81.17732584118494, "activation_energy_abs_error": 24.689506390015595, "enthalpy_of_reaction_pred": 33.21709796661162, "enthalpy_of_reaction_ref": 32.56509405327961, "enthalpy_of_reaction_abs_error": 0.6520039133320097 }, "000527": { "activation_energy_pred": 66.67065663059475, "activation_energy_ref": 58.256023751426255, "activation_energy_abs_error": 8.414632879168494, "enthalpy_of_reaction_pred": 17.90345280233305, "enthalpy_of_reaction_ref": 5.470111456350423, "enthalpy_of_reaction_abs_error": 12.433341345982626 }, "005055": { "activation_energy_pred": 122.48664124769857, "activation_energy_ref": 87.07940884234267, "activation_energy_abs_error": 35.4072324053559, "enthalpy_of_reaction_pred": 101.22769854907528, "enthalpy_of_reaction_ref": 83.74024160797126, "enthalpy_of_reaction_abs_error": 17.48745694110403 }, "004187": { "activation_energy_pred": 94.80947961992933, "activation_energy_ref": 73.50568407200626, "activation_energy_abs_error": 21.303795547923073, "enthalpy_of_reaction_pred": 0.5630016604554839, "enthalpy_of_reaction_ref": 2.0479544028348755, "enthalpy_of_reaction_abs_error": 1.4849527423793916 }, "007702": { "activation_energy_pred": 127.05821473058313, "activation_energy_ref": 97.2505914378853, "activation_energy_abs_error": 29.807623292697826, "enthalpy_of_reaction_pred": 92.46739271248225, "enthalpy_of_reaction_ref": 57.825364140677266, "enthalpy_of_reaction_abs_error": 34.642028571804985 }, "011667": { "activation_energy_pred": 161.67155681506847, "activation_energy_ref": 138.70098337504896, "activation_energy_abs_error": 22.970573440019507, "enthalpy_of_reaction_pred": 77.0186271496932, "enthalpy_of_reaction_ref": 37.292772095126566, "enthalpy_of_reaction_abs_error": 39.72585505456664 }, "002270": { "activation_energy_pred": 63.270126601477386, "activation_energy_ref": 62.041062806209084, "activation_energy_abs_error": 1.2290637952683028, "enthalpy_of_reaction_pred": -18.488974529202096, "enthalpy_of_reaction_ref": -16.393421232292894, "enthalpy_of_reaction_abs_error": 2.095553296909202 }, "009698": { "activation_energy_pred": 109.47004285809817, "activation_energy_ref": 125.87647062729229, "activation_energy_abs_error": 16.406427769194124, "enthalpy_of_reaction_pred": 20.087899244914297, "enthalpy_of_reaction_ref": 19.81631454269518, "enthalpy_of_reaction_abs_error": 0.27158470221911557 }, "007530": { "activation_energy_pred": 125.22282931749942, "activation_energy_ref": 109.84635239231284, "activation_energy_abs_error": 15.37647692518658, "enthalpy_of_reaction_pred": 65.64599360857392, "enthalpy_of_reaction_ref": 65.96104852145072, "enthalpy_of_reaction_abs_error": 0.31505491287680343 }, "010587": { "activation_energy_pred": 93.6609562326048, "activation_energy_ref": 89.9994445675693, "activation_energy_abs_error": 3.661511665035505, "enthalpy_of_reaction_pred": 77.0186271496932, "enthalpy_of_reaction_ref": 75.18307136534713, "enthalpy_of_reaction_abs_error": 1.8355557843460701 }, "011455": { "activation_energy_pred": 105.52903123490978, "activation_energy_ref": 93.26342612956068, "activation_energy_abs_error": 12.265605105349096, "enthalpy_of_reaction_pred": 32.49645584120299, "enthalpy_of_reaction_ref": 31.616617408610182, "enthalpy_of_reaction_abs_error": 0.8798384325928055 }, "003190": { "activation_energy_pred": 94.9558600516466, "activation_energy_ref": 71.15372192245559, "activation_energy_abs_error": 23.802138129191007, "enthalpy_of_reaction_pred": 99.57247366735828, "enthalpy_of_reaction_ref": 70.48158914482337, "enthalpy_of_reaction_abs_error": 29.090884522534907 }, "008578": { "activation_energy_pred": 113.03947338534635, "activation_energy_ref": 83.02014928701101, "activation_energy_abs_error": 30.019324098335346, "enthalpy_of_reaction_pred": 76.91728685080307, "enthalpy_of_reaction_ref": 52.00668699751259, "enthalpy_of_reaction_abs_error": 24.910599853290478 }, "002042": { "activation_energy_pred": 111.46306873607682, "activation_energy_ref": 88.00466845324263, "activation_energy_abs_error": 23.45840028283419, "enthalpy_of_reaction_pred": 75.35214223474031, "enthalpy_of_reaction_ref": 70.96139811963076, "enthalpy_of_reaction_abs_error": 4.390744115109555 }, "000715": { "activation_energy_pred": 82.47974325605901, "activation_energy_ref": 71.70789158300613, "activation_energy_abs_error": 10.771851673052879, "enthalpy_of_reaction_pred": 22.57636658407864, "enthalpy_of_reaction_ref": 22.923333275160985, "enthalpy_of_reaction_abs_error": 0.34696669108234346 }, "005267": { "activation_energy_pred": 97.89472871919861, "activation_energy_ref": 87.35346813581418, "activation_energy_abs_error": 10.541260583384428, "enthalpy_of_reaction_pred": 90.66578739901888, "enthalpy_of_reaction_ref": 83.52980556056718, "enthalpy_of_reaction_abs_error": 7.135981838451698 }, "001401": { "activation_energy_pred": 86.10547394937021, "activation_energy_ref": 86.90455302005284, "activation_energy_abs_error": 0.7990790706826374, "enthalpy_of_reaction_pred": 37.56347078530234, "enthalpy_of_reaction_ref": 37.61839227142627, "enthalpy_of_reaction_abs_error": 0.05492148612393066 }, "004173": { "activation_energy_pred": 99.60625376697863, "activation_energy_ref": 119.25970449935994, "activation_energy_abs_error": 19.653450732381316, "enthalpy_of_reaction_pred": 32.54149597405922, "enthalpy_of_reaction_ref": 32.02189802707289, "enthalpy_of_reaction_abs_error": 0.5195979469863232 }, "010741": { "activation_energy_pred": 77.73926927507273, "activation_energy_ref": 67.18457485781983, "activation_energy_abs_error": 10.554694417252904, "enthalpy_of_reaction_pred": 27.47448103001807, "enthalpy_of_reaction_ref": 26.540661518403795, "enthalpy_of_reaction_abs_error": 0.9338195116142742 }, "006624": { "activation_energy_pred": 49.49910598684801, "activation_energy_ref": 66.44648117315955, "activation_energy_abs_error": 16.947375186311547, "enthalpy_of_reaction_pred": -7.499182117200689, "enthalpy_of_reaction_ref": -9.524380617309362, "enthalpy_of_reaction_abs_error": 2.0251985001086723 }, "011693": { "activation_energy_pred": 91.67919038783293, "activation_energy_ref": 79.0590766374662, "activation_energy_abs_error": 12.620113750366727, "enthalpy_of_reaction_pred": 12.205875998566626, "enthalpy_of_reaction_ref": 12.458623533020727, "enthalpy_of_reaction_abs_error": 0.2527475344541017 }, "003356": { "activation_energy_pred": 87.26525736990152, "activation_energy_ref": 74.71019944478758, "activation_energy_abs_error": 12.555057925113942, "enthalpy_of_reaction_pred": 106.38479375882889, "enthalpy_of_reaction_ref": 68.43259784535621, "enthalpy_of_reaction_abs_error": 37.95219591347268 }, "002284": { "activation_energy_pred": 136.8994837552309, "activation_energy_ref": 93.1405598417332, "activation_energy_abs_error": 43.75892391349771, "enthalpy_of_reaction_pred": 92.69259337664698, "enthalpy_of_reaction_ref": 58.49210159206996, "enthalpy_of_reaction_abs_error": 34.200491784577025 }, "010573": { "activation_energy_pred": 110.30328531554551, "activation_energy_ref": 77.54175156832207, "activation_energy_abs_error": 32.76153374722344, "enthalpy_of_reaction_pred": 97.87220865281415, "enthalpy_of_reaction_ref": 71.19787405224633, "enthalpy_of_reaction_abs_error": 26.674334600567818 }, "003958": { "activation_energy_pred": 70.57788815413369, "activation_energy_ref": 48.59928739746101, "activation_energy_abs_error": 21.978600756672677, "enthalpy_of_reaction_pred": 12.408556596346898, "enthalpy_of_reaction_ref": 14.074909164337441, "enthalpy_of_reaction_abs_error": 1.6663525679905433 }, "006416": { "activation_energy_pred": 73.05509546009125, "activation_energy_ref": 60.06710732993088, "activation_energy_abs_error": 12.987988130160375, "enthalpy_of_reaction_pred": 22.42998615236138, "enthalpy_of_reaction_ref": 18.34451070346404, "enthalpy_of_reaction_abs_error": 4.085475448897341 }, "003164": { "activation_energy_pred": 78.11085037095472, "activation_energy_ref": 88.94244267328759, "activation_energy_abs_error": 10.831592302332865, "enthalpy_of_reaction_pred": 5.010714778007241, "enthalpy_of_reaction_ref": -2.7987632486619987, "enthalpy_of_reaction_abs_error": 7.80947802666924 }, "001633": { "activation_energy_pred": 106.67755462223431, "activation_energy_ref": 91.25333163098549, "activation_energy_abs_error": 15.424222991248826, "enthalpy_of_reaction_pred": 65.3532327451394, "enthalpy_of_reaction_ref": 61.90866044553695, "enthalpy_of_reaction_abs_error": 3.4445722996024415 }, "005293": { "activation_energy_pred": 86.34193464674172, "activation_energy_ref": 70.04497641458875, "activation_energy_abs_error": 16.296958232152974, "enthalpy_of_reaction_pred": -28.89324521436356, "enthalpy_of_reaction_ref": -29.599078639846994, "enthalpy_of_reaction_abs_error": 0.7058334254834335 }, "004341": { "activation_energy_pred": 123.56760443575331, "activation_energy_ref": 101.05245533876587, "activation_energy_abs_error": 22.515149096987443, "enthalpy_of_reaction_pred": 41.268021711031906, "enthalpy_of_reaction_ref": 48.586755594442366, "enthalpy_of_reaction_abs_error": 7.318733883410459 }, "009806": { "activation_energy_pred": 69.24920423544245, "activation_energy_ref": 98.5833647850668, "activation_energy_abs_error": 29.334160549624357, "enthalpy_of_reaction_pred": 61.07442012571846, "enthalpy_of_reaction_ref": 61.4181087599427, "enthalpy_of_reaction_abs_error": 0.343688634224236 }, "006072": { "activation_energy_pred": 101.67809987743385, "activation_energy_ref": 86.16442250253749, "activation_energy_abs_error": 15.51367737489636, "enthalpy_of_reaction_pred": 14.547962906042812, "enthalpy_of_reaction_ref": 14.406138396559982, "enthalpy_of_reaction_abs_error": 0.14182450948283076 }, "010117": { "activation_energy_pred": 106.24967336028931, "activation_energy_ref": 74.03502180302166, "activation_energy_abs_error": 32.21465155726764, "enthalpy_of_reaction_pred": 82.04060196090722, "enthalpy_of_reaction_ref": 66.93049057069584, "enthalpy_of_reaction_abs_error": 15.110111390211387 }, "003500": { "activation_energy_pred": 98.05236918412265, "activation_energy_ref": 69.07827118501882, "activation_energy_abs_error": 28.974097999103833, "enthalpy_of_reaction_pred": 73.07761552653392, "enthalpy_of_reaction_ref": 37.42568436998408, "enthalpy_of_reaction_abs_error": 35.651931156549836 }, "000385": { "activation_energy_pred": 106.58747435658006, "activation_energy_ref": 100.18564741752925, "activation_energy_abs_error": 6.401826939050807, "enthalpy_of_reaction_pred": 23.510949340445222, "enthalpy_of_reaction_ref": 23.166683824791107, "enthalpy_of_reaction_abs_error": 0.344265515654115 }, "001257": { "activation_energy_pred": 89.52852404490113, "activation_energy_ref": 64.16420727397781, "activation_energy_abs_error": 25.364316770923324, "enthalpy_of_reaction_pred": 77.96446993923746, "enthalpy_of_reaction_ref": 50.57656296348432, "enthalpy_of_reaction_abs_error": 27.38790697575314 }, "004725": { "activation_energy_pred": 147.67533553627436, "activation_energy_ref": 128.30922806999297, "activation_energy_abs_error": 19.36610746628139, "enthalpy_of_reaction_pred": 33.76883959383122, "enthalpy_of_reaction_ref": 33.81878288646112, "enthalpy_of_reaction_abs_error": 0.049943292629905045 }, "001065": { "activation_energy_pred": 90.4068066352047, "activation_energy_ref": 60.62846467192867, "activation_energy_abs_error": 29.778341963276034, "enthalpy_of_reaction_pred": 79.25937375827925, "enthalpy_of_reaction_ref": 47.50014931024634, "enthalpy_of_reaction_abs_error": 31.75922444803291 }, "004517": { "activation_energy_pred": 84.99073066166602, "activation_energy_ref": 92.60581511285272, "activation_energy_abs_error": 7.6150844511867035, "enthalpy_of_reaction_pred": 109.49256292451173, "enthalpy_of_reaction_ref": 79.605831709021, "enthalpy_of_reaction_abs_error": 29.886731215490727 }, "001859": { "activation_energy_pred": 122.81318221078254, "activation_energy_ref": 105.31462892302079, "activation_energy_abs_error": 17.49855328776175, "enthalpy_of_reaction_pred": 59.11517434736015, "enthalpy_of_reaction_ref": 63.3515131950262, "enthalpy_of_reaction_abs_error": 4.2363388476660475 }, "006240": { "activation_energy_pred": 100.59713668937911, "activation_energy_ref": 87.39848221253487, "activation_energy_abs_error": 13.19865447684424, "enthalpy_of_reaction_pred": 92.47865274568903, "enthalpy_of_reaction_ref": 78.71942553814733, "enthalpy_of_reaction_abs_error": 13.759227207541699 }, "010325": { "activation_energy_pred": 98.36765011399984, "activation_energy_ref": 86.43132624292048, "activation_energy_abs_error": 11.936323871079367, "enthalpy_of_reaction_pred": 18.51149459561566, "enthalpy_of_reaction_ref": 18.216600243729772, "enthalpy_of_reaction_abs_error": 0.29489435188588686 }, "007392": { "activation_energy_pred": 98.14244944980601, "activation_energy_ref": 74.39661195056397, "activation_energy_abs_error": 23.745837499242043, "enthalpy_of_reaction_pred": 93.6609562326048, "enthalpy_of_reaction_ref": 73.37641838015406, "enthalpy_of_reaction_abs_error": 20.28453785245074 }, "009208": { "activation_energy_pred": 89.6749044766184, "activation_energy_ref": 64.8597454011906, "activation_energy_abs_error": 24.8151590754278, "enthalpy_of_reaction_pred": -21.101302233728347, "enthalpy_of_reaction_ref": -19.383282067690743, "enthalpy_of_reaction_abs_error": 1.7180201660376042 }, "003732": { "activation_energy_pred": 81.80414126353571, "activation_energy_ref": 64.2644468259241, "activation_energy_abs_error": 17.539694437611615, "enthalpy_of_reaction_pred": -13.849840847076848, "enthalpy_of_reaction_ref": -11.694584277836839, "enthalpy_of_reaction_abs_error": 2.1552565692400094 }, "009148": { "activation_energy_pred": 71.65885134218843, "activation_energy_ref": 71.98597076468286, "activation_energy_abs_error": 0.3271194224944338, "enthalpy_of_reaction_pred": 3.2428895641933195, "enthalpy_of_reaction_ref": 3.677569087885786, "enthalpy_of_reaction_abs_error": 0.4346795236924663 }, "010859": { "activation_energy_pred": 76.86098668476916, "activation_energy_ref": 53.81971114894259, "activation_energy_abs_error": 23.04127553582657, "enthalpy_of_reaction_pred": -8.827866035862826, "enthalpy_of_reaction_ref": -8.935284094535746, "enthalpy_of_reaction_abs_error": 0.10741805867291987 }, "003472": { "activation_energy_pred": 124.53596729174023, "activation_energy_ref": 100.72463800094556, "activation_energy_abs_error": 23.811329290794674, "enthalpy_of_reaction_pred": 4.12117215449689, "enthalpy_of_reaction_ref": 7.682643704174552, "enthalpy_of_reaction_abs_error": 3.5614715496776626 }, "006100": { "activation_energy_pred": 72.06421253770532, "activation_energy_ref": 68.38852151880565, "activation_energy_abs_error": 3.67569101889967, "enthalpy_of_reaction_pred": -21.461623296389007, "enthalpy_of_reaction_ref": -20.053605986613547, "enthalpy_of_reaction_abs_error": 1.4080173097754596 }, "009974": { "activation_energy_pred": 65.17307221380179, "activation_energy_ref": 51.01592964437441, "activation_energy_abs_error": 14.157142569427378, "enthalpy_of_reaction_pred": 3.828411291062366, "enthalpy_of_reaction_ref": 4.009080448362511, "enthalpy_of_reaction_abs_error": 0.18066915730014443 }, "010065": { "activation_energy_pred": 91.11618872737745, "activation_energy_ref": 69.42041243013227, "activation_energy_abs_error": 21.695776297245175, "enthalpy_of_reaction_pred": 85.59877245494863, "enthalpy_of_reaction_ref": 63.990557964134496, "enthalpy_of_reaction_abs_error": 21.608214490814134 }, "004657": { "activation_energy_pred": 127.54239615856204, "activation_energy_ref": 107.96017595008016, "activation_energy_abs_error": 19.582220208481885, "enthalpy_of_reaction_pred": 36.33612716550124, "enthalpy_of_reaction_ref": 31.808680857764557, "enthalpy_of_reaction_abs_error": 4.527446307736682 }, "005785": { "activation_energy_pred": 140.73915507952916, "activation_energy_ref": 118.36327537102625, "activation_energy_abs_error": 22.375879708502907, "enthalpy_of_reaction_pred": 102.34244183677947, "enthalpy_of_reaction_ref": 76.92414453017409, "enthalpy_of_reaction_abs_error": 25.418297306605382 }, "001325": { "activation_energy_pred": 117.91506776484312, "activation_energy_ref": 97.3851691854943, "activation_energy_abs_error": 20.52989857934881, "enthalpy_of_reaction_pred": 6.080417932884302, "enthalpy_of_reaction_ref": 10.135202646808466, "enthalpy_of_reaction_abs_error": 4.054784713924164 }, "004465": { "activation_energy_pred": 91.96069121806067, "activation_energy_ref": 94.49392171137151, "activation_energy_abs_error": 2.533230493310839, "enthalpy_of_reaction_pred": 23.533469406858785, "enthalpy_of_reaction_ref": 22.282068189349957, "enthalpy_of_reaction_abs_error": 1.2514012175088283 }, "001117": { "activation_energy_pred": 118.63570989019354, "activation_energy_ref": 121.59652403011569, "activation_energy_abs_error": 2.9608141399221495, "enthalpy_of_reaction_pred": 79.2255936586298, "enthalpy_of_reaction_ref": 79.44692849475541, "enthalpy_of_reaction_abs_error": 0.22133483612560667 }, "002792": { "activation_energy_pred": 97.30920699232956, "activation_energy_ref": 89.66893063340103, "activation_energy_abs_error": 7.640276358928531, "enthalpy_of_reaction_pred": 30.019248535245424, "enthalpy_of_reaction_ref": 28.43355036652065, "enthalpy_of_reaction_abs_error": 1.5856981687247753 }, "003640": { "activation_energy_pred": 98.91939174124855, "activation_energy_ref": 86.1347790187574, "activation_energy_abs_error": 12.784612722491147, "enthalpy_of_reaction_pred": 87.6480984990194, "enthalpy_of_reaction_ref": 74.60070688946871, "enthalpy_of_reaction_abs_error": 13.047391609550687 }, "011385": { "activation_energy_pred": 92.51243284530938, "activation_energy_ref": 70.36164560780162, "activation_energy_abs_error": 22.150787237507757, "enthalpy_of_reaction_pred": 64.6776307526161, "enthalpy_of_reaction_ref": 34.190553370834095, "enthalpy_of_reaction_abs_error": 30.487077381782 }, "006332": { "activation_energy_pred": 127.46357592608547, "activation_energy_ref": 105.85291023246828, "activation_energy_abs_error": 21.610665693617193, "enthalpy_of_reaction_pred": 98.43521031324053, "enthalpy_of_reaction_ref": 98.47668736265041, "enthalpy_of_reaction_abs_error": 0.04147704940987751 }, "010257": { "activation_energy_pred": 174.3053140756092, "activation_energy_ref": 173.7957809397194, "activation_energy_abs_error": 0.5095331358897965, "enthalpy_of_reaction_pred": 147.37131463963306, "enthalpy_of_reaction_ref": 115.40875812695595, "enthalpy_of_reaction_abs_error": 31.96255651267711 }, "004001": { "activation_energy_pred": 127.3171954943682, "activation_energy_ref": 98.97437652901863, "activation_energy_abs_error": 28.34281896534958, "enthalpy_of_reaction_pred": 52.9446761488216, "enthalpy_of_reaction_ref": 53.10601057644817, "enthalpy_of_reaction_abs_error": 0.1613344276265707 }, "001573": { "activation_energy_pred": 122.5316813805548, "activation_energy_ref": 120.99017457422451, "activation_energy_abs_error": 1.5415068063302897, "enthalpy_of_reaction_pred": 83.26794558070833, "enthalpy_of_reaction_ref": 89.0001153726771, "enthalpy_of_reaction_abs_error": 5.732169791968772 }, "003224": { "activation_energy_pred": 147.7203756691015, "activation_energy_ref": 126.25215288007166, "activation_energy_abs_error": 21.468222789029824, "enthalpy_of_reaction_pred": 107.13921598379966, "enthalpy_of_reaction_ref": 97.56508976209443, "enthalpy_of_reaction_abs_error": 9.574126221705228 }, "007684": { "activation_energy_pred": 133.22871292912168, "activation_energy_ref": 118.01434635618352, "activation_energy_abs_error": 15.214366572938161, "enthalpy_of_reaction_pred": 107.51079707971076, "enthalpy_of_reaction_ref": 74.24779055407271, "enthalpy_of_reaction_abs_error": 33.26300652563805 }, "010633": { "activation_energy_pred": 109.49256292451173, "activation_energy_ref": 107.12651634105714, "activation_energy_abs_error": 2.3660465834545903, "enthalpy_of_reaction_pred": -5.202135342551628, "enthalpy_of_reaction_ref": -3.175917952437885, "enthalpy_of_reaction_abs_error": 2.026217390113743 }, "006756": { "activation_energy_pred": 90.12530580497696, "activation_energy_ref": 67.43767979094991, "activation_energy_abs_error": 22.687626014027046, "enthalpy_of_reaction_pred": 56.66048710778705, "enthalpy_of_reaction_ref": 56.141002519085305, "enthalpy_of_reaction_abs_error": 0.5194845887017436 }, "003016": { "activation_energy_pred": 107.35315661478671, "activation_energy_ref": 98.37385531808832, "activation_energy_abs_error": 8.979301296698395, "enthalpy_of_reaction_pred": 18.016053134429967, "enthalpy_of_reaction_ref": 20.3193323937885, "enthalpy_of_reaction_abs_error": 2.3032792593585327 }, "010401": { "activation_energy_pred": 92.33227231394267, "activation_energy_ref": 83.09023249181337, "activation_energy_abs_error": 9.2420398221293, "enthalpy_of_reaction_pred": 83.03148488330771, "enthalpy_of_reaction_ref": 65.49405266219401, "enthalpy_of_reaction_abs_error": 17.537432221113704 }, "006564": { "activation_energy_pred": 128.1729580182582, "activation_energy_ref": 112.8702723699098, "activation_energy_abs_error": 15.302685648348415, "enthalpy_of_reaction_pred": 33.36347839832888, "enthalpy_of_reaction_ref": 34.55345175002003, "enthalpy_of_reaction_abs_error": 1.189973351691151 }, "004233": { "activation_energy_pred": 86.80359600833617, "activation_energy_ref": 93.8627204966615, "activation_energy_abs_error": 7.059124488325324, "enthalpy_of_reaction_pred": 108.98586143009015, "enthalpy_of_reaction_ref": 74.78556973047671, "enthalpy_of_reaction_abs_error": 34.200291699613445 }, "001741": { "activation_energy_pred": 88.8754421187914, "activation_energy_ref": 75.17266851369641, "activation_energy_abs_error": 13.70277360509499, "enthalpy_of_reaction_pred": 45.46801409803447, "enthalpy_of_reaction_ref": 18.941460946254665, "enthalpy_of_reaction_abs_error": 26.526553151779808 }, "000693": { "activation_energy_pred": 191.6795453171071, "activation_energy_ref": 163.99635834916262, "activation_energy_abs_error": 27.683186967944494, "enthalpy_of_reaction_pred": 110.33706541516585, "enthalpy_of_reaction_ref": 93.82407350739231, "enthalpy_of_reaction_abs_error": 16.51299190777354 }, "005127": { "activation_energy_pred": 100.07917516175075, "activation_energy_ref": 66.816030274058, "activation_energy_abs_error": 33.26314488769276, "enthalpy_of_reaction_pred": 86.45453497883864, "enthalpy_of_reaction_ref": 42.264843419136014, "enthalpy_of_reaction_abs_error": 44.189691559702624 }, "001587": { "activation_energy_pred": 108.86200106478645, "activation_energy_ref": 83.48426111289882, "activation_energy_abs_error": 25.377739951887634, "enthalpy_of_reaction_pred": 101.1601383498346, "enthalpy_of_reaction_ref": 61.10156557071605, "enthalpy_of_reaction_abs_error": 40.05857277911855 }, "000455": { "activation_energy_pred": 89.81002487512887, "activation_energy_ref": 89.26221872848691, "activation_energy_abs_error": 0.5478061466419604, "enthalpy_of_reaction_pred": -4.4026729847246315, "enthalpy_of_reaction_ref": -3.4069772861839738, "enthalpy_of_reaction_abs_error": 0.9956956985406578 }, "008638": { "activation_energy_pred": 98.72797117667506, "activation_energy_ref": 82.41820086861844, "activation_energy_abs_error": 16.309770308056613, "enthalpy_of_reaction_pred": 82.08564209373435, "enthalpy_of_reaction_ref": 78.02848868671572, "enthalpy_of_reaction_abs_error": 4.057153407018632 }, "002302": { "activation_energy_pred": 76.4668855224445, "activation_energy_ref": 66.25118140675477, "activation_energy_abs_error": 10.215704115689732, "enthalpy_of_reaction_pred": 21.54044352885103, "enthalpy_of_reaction_ref": 23.737857736385195, "enthalpy_of_reaction_abs_error": 2.197414207534166 }, "007670": { "activation_energy_pred": 134.24211591790663, "activation_energy_ref": 112.58476008771686, "activation_energy_abs_error": 21.657355830189772, "enthalpy_of_reaction_pred": 51.66103236298659, "enthalpy_of_reaction_ref": 52.63864536510664, "enthalpy_of_reaction_abs_error": 0.9776130021200515 }, "011715": { "activation_energy_pred": 112.26253109393292, "activation_energy_ref": 95.61383707573987, "activation_energy_abs_error": 16.648694018193055, "enthalpy_of_reaction_pred": 15.71900635981001, "enthalpy_of_reaction_ref": 17.27485206903657, "enthalpy_of_reaction_abs_error": 1.5558457092265598 }, "002130": { "activation_energy_pred": 100.47327632406086, "activation_energy_ref": 66.28292635684193, "activation_energy_abs_error": 34.190349967218935, "enthalpy_of_reaction_pred": -10.212850120587973, "enthalpy_of_reaction_ref": -9.250944064260693, "enthalpy_of_reaction_abs_error": 0.9619060563272797 }, "007442": { "activation_energy_pred": 100.30437582594459, "activation_energy_ref": 93.45786137619871, "activation_energy_abs_error": 6.846514449745882, "enthalpy_of_reaction_pred": -10.280410319828661, "enthalpy_of_reaction_ref": -7.132048400264466, "enthalpy_of_reaction_abs_error": 3.148361919564195 }, "006590": { "activation_energy_pred": 58.70981315182871, "activation_energy_ref": 42.48012264727731, "activation_energy_abs_error": 16.2296905045514, "enthalpy_of_reaction_pred": -8.591405338491313, "enthalpy_of_reaction_ref": -7.202172204881208, "enthalpy_of_reaction_abs_error": 1.3892331336101051 }, "011527": { "activation_energy_pred": 65.62347354216035, "activation_energy_ref": 51.7213293336099, "activation_energy_abs_error": 13.902144208550453, "enthalpy_of_reaction_pred": 32.63157623971347, "enthalpy_of_reaction_ref": 21.98695702056284, "enthalpy_of_reaction_abs_error": 10.644619219150627 }, "005315": { "activation_energy_pred": 110.90006707562134, "activation_energy_ref": 96.23600253084442, "activation_energy_abs_error": 14.66406454477692, "enthalpy_of_reaction_pred": 90.50814693409484, "enthalpy_of_reaction_ref": 91.22931314195739, "enthalpy_of_reaction_abs_error": 0.7211662078625523 }, "000667": { "activation_energy_pred": 99.36979306960711, "activation_energy_ref": 96.39265562174842, "activation_energy_abs_error": 2.977137447858695, "enthalpy_of_reaction_pred": 69.11408383696107, "enthalpy_of_reaction_ref": 55.15298851180705, "enthalpy_of_reaction_abs_error": 13.96109532515402 }, "002554": { "activation_energy_pred": 166.0066696005524, "activation_energy_ref": 128.68859763105866, "activation_energy_abs_error": 37.31807196949376, "enthalpy_of_reaction_pred": 7.015000689221779, "enthalpy_of_reaction_ref": 6.629848319513258, "enthalpy_of_reaction_abs_error": 0.3851523697085213 }, "003486": { "activation_energy_pred": 120.69629596747109, "activation_energy_ref": 96.78922948386753, "activation_energy_abs_error": 23.907066483603558, "enthalpy_of_reaction_pred": 22.542586484458297, "enthalpy_of_reaction_ref": 22.846047328581335, "enthalpy_of_reaction_abs_error": 0.30346084412303753 }, "009980": { "activation_energy_pred": 108.81696093193023, "activation_energy_ref": 99.21104498149361, "activation_energy_abs_error": 9.60591595043661, "enthalpy_of_reaction_pred": 46.14361609055777, "enthalpy_of_reaction_ref": 23.345828046643874, "enthalpy_of_reaction_abs_error": 22.797788043913897 }, "011143": { "activation_energy_pred": 82.10816216014791, "activation_energy_ref": 72.8598872385046, "activation_energy_abs_error": 9.248274921643315, "enthalpy_of_reaction_pred": 47.74254080624087, "enthalpy_of_reaction_ref": 50.185174400161486, "enthalpy_of_reaction_abs_error": 2.4426335939206183 }, "010091": { "activation_energy_pred": 94.89955988561269, "activation_energy_ref": 96.45676054392243, "activation_energy_abs_error": 1.557200658309739, "enthalpy_of_reaction_pred": -4.481493217172101, "enthalpy_of_reaction_ref": -5.373864935274469, "enthalpy_of_reaction_abs_error": 0.8923717181023676 }, "008852": { "activation_energy_pred": 114.9198989312572, "activation_energy_ref": 113.51496491229045, "activation_energy_abs_error": 1.4049340189667419, "enthalpy_of_reaction_pred": 58.61973288614536, "enthalpy_of_reaction_ref": 25.201027547562262, "enthalpy_of_reaction_abs_error": 33.418705338583095 }, "007026": { "activation_energy_pred": 89.92262520722579, "activation_energy_ref": 86.0548195054871, "activation_energy_abs_error": 3.867805701738689, "enthalpy_of_reaction_pred": 5.922777467931155, "enthalpy_of_reaction_ref": 6.0422652239503805, "enthalpy_of_reaction_abs_error": 0.11948775601922534 }, "005771": { "activation_energy_pred": 144.97292756612296, "activation_energy_ref": 125.26065563058364, "activation_energy_abs_error": 19.71227193553932, "enthalpy_of_reaction_pred": 89.8550650079851, "enthalpy_of_reaction_ref": 66.28584358550142, "enthalpy_of_reaction_abs_error": 23.56922142248368 }, "000203": { "activation_energy_pred": 91.92691111841123, "activation_energy_ref": 59.21592000144301, "activation_energy_abs_error": 32.710991116968216, "enthalpy_of_reaction_pred": 92.91779404081171, "enthalpy_of_reaction_ref": 43.16459150772425, "enthalpy_of_reaction_abs_error": 49.75320253308746 }, "004491": { "activation_energy_pred": 135.07535837538308, "activation_energy_ref": 95.60222357008024, "activation_energy_abs_error": 39.473134805302834, "enthalpy_of_reaction_pred": 29.568847206886858, "enthalpy_of_reaction_ref": 29.372131814743625, "enthalpy_of_reaction_abs_error": 0.19671539214323275 }, "005543": { "activation_energy_pred": 193.15460966751562, "activation_energy_ref": 166.06024013413116, "activation_energy_abs_error": 27.09436953338445, "enthalpy_of_reaction_pred": 91.13870879379101, "enthalpy_of_reaction_ref": 81.8264617153327, "enthalpy_of_reaction_abs_error": 9.312247078458313 }, "000031": { "activation_energy_pred": 137.23728475152166, "activation_energy_ref": 130.12028648535488, "activation_energy_abs_error": 7.116998266166775, "enthalpy_of_reaction_pred": 30.357049531507073, "enthalpy_of_reaction_ref": 31.79310412792256, "enthalpy_of_reaction_abs_error": 1.436054596415488 }, "002766": { "activation_energy_pred": 85.35105172437034, "activation_energy_ref": 58.08718649778166, "activation_energy_abs_error": 27.263865226588678, "enthalpy_of_reaction_pred": 70.87064901756821, "enthalpy_of_reaction_ref": 34.48437168181408, "enthalpy_of_reaction_abs_error": 36.38627733575413 }, "011371": { "activation_energy_pred": 142.64210069185356, "activation_energy_ref": 116.50042471010238, "activation_energy_abs_error": 26.141675981751177, "enthalpy_of_reaction_pred": 80.41915717881056, "enthalpy_of_reaction_ref": 79.32729482190916, "enthalpy_of_reaction_abs_error": 1.0918623569014017 }, "007214": { "activation_energy_pred": 102.4437821356405, "activation_energy_ref": 87.61366492969682, "activation_energy_abs_error": 14.83011720594368, "enthalpy_of_reaction_pred": 86.18429418181768, "enthalpy_of_reaction_ref": 79.53026576593402, "enthalpy_of_reaction_abs_error": 6.6540284158836585 }, "003029": { "activation_energy_pred": 62.89854550559539, "activation_energy_ref": 58.52588218287565, "activation_energy_abs_error": 4.372663322719745, "enthalpy_of_reaction_pred": 16.484688618016662, "enthalpy_of_reaction_ref": 15.947554181009764, "enthalpy_of_reaction_abs_error": 0.5371344370068982 }, "009513": { "activation_energy_pred": 63.664227763802046, "activation_energy_ref": 46.03520910671796, "activation_energy_abs_error": 17.62901865708409, "enthalpy_of_reaction_pred": -9.863789091090439, "enthalpy_of_reaction_ref": -11.469438844069373, "enthalpy_of_reaction_abs_error": 1.605649752978934 }, "003815": { "activation_energy_pred": 82.50226332247257, "activation_energy_ref": 73.65676531827194, "activation_energy_abs_error": 8.845498004200635, "enthalpy_of_reaction_pred": -10.302930386242224, "enthalpy_of_reaction_ref": -7.833514922938775, "enthalpy_of_reaction_abs_error": 2.4694154633034486 }, "007489": { "activation_energy_pred": 92.60251311096363, "activation_energy_ref": 85.34576551496866, "activation_energy_abs_error": 7.256747595994966, "enthalpy_of_reaction_pred": 47.855141138337785, "enthalpy_of_reaction_ref": 43.1514346425829, "enthalpy_of_reaction_abs_error": 4.703706495754886 }, "009721": { "activation_energy_pred": 58.14681149137323, "activation_energy_ref": 50.70182821986964, "activation_energy_abs_error": 7.444983271503588, "enthalpy_of_reaction_pred": 12.340996397077106, "enthalpy_of_reaction_ref": 9.919344541151077, "enthalpy_of_reaction_abs_error": 2.4216518559260294 }, "006769": { "activation_energy_pred": 105.77675196551718, "activation_energy_ref": 106.66947152669309, "activation_energy_abs_error": 0.8927195611759089, "enthalpy_of_reaction_pred": 16.034287289658096, "enthalpy_of_reaction_ref": 15.89197115082061, "enthalpy_of_reaction_abs_error": 0.1423161388374865 }, "004802": { "activation_energy_pred": 116.04590225213906, "activation_energy_ref": 80.96098850664566, "activation_energy_abs_error": 35.084913745493395, "enthalpy_of_reaction_pred": 84.36016880196985, "enthalpy_of_reaction_ref": 53.34519019626896, "enthalpy_of_reaction_abs_error": 31.01497860570089 }, "009345": { "activation_energy_pred": 115.26895996072562, "activation_energy_ref": 92.67724570591236, "activation_energy_abs_error": 22.59171425481327, "enthalpy_of_reaction_pred": 5.855217268690467, "enthalpy_of_reaction_ref": 7.498949599481421, "enthalpy_of_reaction_abs_error": 1.6437323307909537 }, "008297": { "activation_energy_pred": 135.7960005007626, "activation_energy_ref": 114.50844728792435, "activation_energy_abs_error": 21.287553212838247, "enthalpy_of_reaction_pred": 23.375828941905638, "enthalpy_of_reaction_ref": 24.379516270564636, "enthalpy_of_reaction_abs_error": 1.003687328658998 }, "010268": { "activation_energy_pred": 121.63087872380856, "activation_energy_ref": 97.14551209373167, "activation_energy_abs_error": 24.485366630076896, "enthalpy_of_reaction_pred": 60.26369773465558, "enthalpy_of_reaction_ref": 55.24605249319575, "enthalpy_of_reaction_abs_error": 5.017645241459832 }, "005588": { "activation_energy_pred": 71.87279197314638, "activation_energy_ref": 50.28648473432986, "activation_energy_abs_error": 21.586307238816516, "enthalpy_of_reaction_pred": 15.167264732532203, "enthalpy_of_reaction_ref": 17.187103594711516, "enthalpy_of_reaction_abs_error": 2.019838862179313 }, "001914": { "activation_energy_pred": 109.88666408680729, "activation_energy_ref": 101.05461441053194, "activation_energy_abs_error": 8.832049676275346, "enthalpy_of_reaction_pred": 14.322762241878081, "enthalpy_of_reaction_ref": 15.68758799682837, "enthalpy_of_reaction_abs_error": 1.3648257549502887 }, "001128": { "activation_energy_pred": 74.67654024221702, "activation_energy_ref": 72.63240634012618, "activation_energy_abs_error": 2.0441339020908345, "enthalpy_of_reaction_pred": 8.03966371124261, "enthalpy_of_reaction_ref": 9.758431225898676, "enthalpy_of_reaction_abs_error": 1.718767514656065 }, "004668": { "activation_energy_pred": 57.76397036225535, "activation_energy_ref": 32.23858758274582, "activation_energy_abs_error": 25.525382779509528, "enthalpy_of_reaction_pred": -2.319566841062624, "enthalpy_of_reaction_ref": 0.8426292918447871, "enthalpy_of_reaction_abs_error": 3.162196132907411 }, "006903": { "activation_energy_pred": 135.07535837538308, "activation_energy_ref": 111.25078756990843, "activation_energy_abs_error": 23.82457080547465, "enthalpy_of_reaction_pred": 104.89846937521361, "enthalpy_of_reaction_ref": 97.18504782466334, "enthalpy_of_reaction_abs_error": 7.713421550550265 }, "009177": { "activation_energy_pred": 90.55318706692196, "activation_energy_ref": 87.78901817867882, "activation_energy_abs_error": 2.764168888243148, "enthalpy_of_reaction_pred": 80.23899664747296, "enthalpy_of_reaction_ref": 69.46660766785499, "enthalpy_of_reaction_abs_error": 10.772388979617972 }, "010866": { "activation_energy_pred": 70.62292828696081, "activation_energy_ref": 69.58403169171652, "activation_energy_abs_error": 1.038896595244296, "enthalpy_of_reaction_pred": 11.395153607532848, "enthalpy_of_reaction_ref": 8.230910132231656, "enthalpy_of_reaction_abs_error": 3.164243475301191 }, "011188": { "activation_energy_pred": 78.12211040419061, "activation_energy_ref": 57.01680760804447, "activation_energy_abs_error": 21.105302796146134, "enthalpy_of_reaction_pred": 50.03958758088993, "enthalpy_of_reaction_ref": 34.98329817131162, "enthalpy_of_reaction_abs_error": 15.056289409578312 }, "008899": { "activation_energy_pred": 108.3440395371872, "activation_energy_ref": 89.92660414899001, "activation_energy_abs_error": 18.41743538819719, "enthalpy_of_reaction_pred": 17.94849293518928, "enthalpy_of_reaction_ref": 16.880060082679847, "enthalpy_of_reaction_abs_error": 1.0684328525094315 }, "002759": { "activation_energy_pred": 111.75582959951134, "activation_energy_ref": 75.97141751286108, "activation_energy_abs_error": 35.78441208665026, "enthalpy_of_reaction_pred": 77.40146827881108, "enthalpy_of_reaction_ref": 55.81766001385404, "enthalpy_of_reaction_abs_error": 21.583808264957042 }, "008263": { "activation_energy_pred": 103.29954465953051, "activation_energy_ref": 101.57049306778936, "activation_energy_abs_error": 1.729051591741154, "enthalpy_of_reaction_pred": 19.299696920264978, "enthalpy_of_reaction_ref": 6.8122380830172915, "enthalpy_of_reaction_abs_error": 12.487458837247686 }, "000832": { "activation_energy_pred": 92.91779404081171, "activation_energy_ref": 70.81104754537228, "activation_energy_abs_error": 22.106746495439438, "enthalpy_of_reaction_pred": 64.72267088544322, "enthalpy_of_reaction_ref": 21.419167455722345, "enthalpy_of_reaction_abs_error": 43.30350342972088 }, "011940": { "activation_energy_pred": 60.51141846526298, "activation_energy_ref": 76.43334686086746, "activation_energy_abs_error": 15.921928395604482, "enthalpy_of_reaction_pred": 37.56347078530234, "enthalpy_of_reaction_ref": 67.33724182043807, "enthalpy_of_reaction_abs_error": 29.773771035135724 }, "009183": { "activation_energy_pred": 89.56230414455058, "activation_energy_ref": 79.52520490213647, "activation_energy_abs_error": 10.037099242414115, "enthalpy_of_reaction_pred": 17.002650145615917, "enthalpy_of_reaction_ref": 17.735715215705568, "enthalpy_of_reaction_abs_error": 0.7330650700896513 }, "008051": { "activation_energy_pred": 93.4132355019974, "activation_energy_ref": 78.29315604621661, "activation_energy_abs_error": 15.120079455780797, "enthalpy_of_reaction_pred": 69.81220589589793, "enthalpy_of_reaction_ref": 61.93040421284968, "enthalpy_of_reaction_abs_error": 7.881801683048252 }, "010892": { "activation_energy_pred": 75.6674231645884, "activation_energy_ref": 69.88459428606438, "activation_energy_abs_error": 5.782828878524015, "enthalpy_of_reaction_pred": 57.26852890106966, "enthalpy_of_reaction_ref": 54.887927954870975, "enthalpy_of_reaction_abs_error": 2.3806009461986832 }, "007825": { "activation_energy_pred": 108.68184053344885, "activation_energy_ref": 89.85450293659233, "activation_energy_abs_error": 18.827337596856523, "enthalpy_of_reaction_pred": 22.362425953091588, "enthalpy_of_reaction_ref": 22.9376347802463, "enthalpy_of_reaction_abs_error": 0.5752088271547109 }, "007019": { "activation_energy_pred": 167.07637275540037, "activation_energy_ref": 139.63675339272595, "activation_energy_abs_error": 27.43961936267442, "enthalpy_of_reaction_pred": 75.6674231645884, "enthalpy_of_reaction_ref": 79.50010289260536, "enthalpy_of_reaction_abs_error": 3.832679728016956 }, "000658": { "activation_energy_pred": 91.73549055389594, "activation_energy_ref": 107.22646918403916, "activation_energy_abs_error": 15.490978630143218, "enthalpy_of_reaction_pred": -13.703460415359586, "enthalpy_of_reaction_ref": -10.370074539794587, "enthalpy_of_reaction_abs_error": 3.333385875565 }, "008435": { "activation_energy_pred": 104.56066837892286, "activation_energy_ref": 102.05633949924959, "activation_energy_abs_error": 2.504328879673267, "enthalpy_of_reaction_pred": 40.26587875542464, "enthalpy_of_reaction_ref": 38.09419792413246, "enthalpy_of_reaction_abs_error": 2.1716808312921785 }, "011518": { "activation_energy_pred": 78.21219066981575, "activation_energy_ref": 62.68981615049415, "activation_energy_abs_error": 15.522374519321602, "enthalpy_of_reaction_pred": -16.82248961427831, "enthalpy_of_reaction_ref": -14.571728916344, "enthalpy_of_reaction_abs_error": 2.250760697934311 }, "002933": { "activation_energy_pred": 128.52201904772664, "activation_energy_ref": 100.083502495836, "activation_energy_abs_error": 28.438516551890643, "enthalpy_of_reaction_pred": 76.3430251571408, "enthalpy_of_reaction_ref": 61.657084564794786, "enthalpy_of_reaction_abs_error": 14.685940592346014 }, "008607": { "activation_energy_pred": 81.86044142956962, "activation_energy_ref": 62.479160914052045, "activation_energy_abs_error": 19.381280515517574, "enthalpy_of_reaction_pred": -43.44120812040637, "enthalpy_of_reaction_ref": -43.79414080380229, "enthalpy_of_reaction_abs_error": 0.3529326833959203 }, "005118": { "activation_energy_pred": 69.81220589592704, "activation_energy_ref": 52.33564276297693, "activation_energy_abs_error": 17.476563132950105, "enthalpy_of_reaction_pred": 21.59674369491404, "enthalpy_of_reaction_ref": 23.28288979001809, "enthalpy_of_reaction_abs_error": 1.68614609510405 }, "005924": { "activation_energy_pred": 61.9076625831658, "activation_energy_ref": 45.68745623281575, "activation_energy_abs_error": 16.220206350350054, "enthalpy_of_reaction_pred": 21.664303894154727, "enthalpy_of_reaction_ref": 21.881043088884326, "enthalpy_of_reaction_abs_error": 0.21673919472959824 }, "004496": { "activation_energy_pred": 87.28777743631508, "activation_energy_ref": 88.38895906889229, "activation_energy_abs_error": 1.1011816325772088, "enthalpy_of_reaction_pred": 24.97475365761784, "enthalpy_of_reaction_ref": 24.47086658643093, "enthalpy_of_reaction_abs_error": 0.5038870711869095 }, "005544": { "activation_energy_pred": 63.30390670109773, "activation_energy_ref": 51.36297525241389, "activation_energy_abs_error": 11.940931448683841, "enthalpy_of_reaction_pred": 3.760851091821678, "enthalpy_of_reaction_ref": 3.838884385768324, "enthalpy_of_reaction_abs_error": 0.07803329394664615 }, "000036": { "activation_energy_pred": 151.61634715943364, "activation_energy_ref": 130.8510348580894, "activation_energy_abs_error": 20.765312301344238, "enthalpy_of_reaction_pred": 23.657329772162484, "enthalpy_of_reaction_ref": 23.76991035437095, "enthalpy_of_reaction_abs_error": 0.11258058220846578 }, "009389": { "activation_energy_pred": 119.22123161709169, "activation_energy_ref": 114.7644744697609, "activation_energy_abs_error": 4.456757147330791, "enthalpy_of_reaction_pred": 74.72158037504414, "enthalpy_of_reaction_ref": 38.6855924493284, "enthalpy_of_reaction_abs_error": 36.035987925715744 }, "002761": { "activation_energy_pred": 136.4153023272811, "activation_energy_ref": 63.984437927167164, "activation_energy_abs_error": 72.43086440011393, "enthalpy_of_reaction_pred": 129.6029822358105, "enthalpy_of_reaction_ref": 50.79935184822534, "enthalpy_of_reaction_abs_error": 78.80363038758514 }, "011376": { "activation_energy_pred": 112.44269162527053, "activation_energy_ref": 62.06701358506689, "activation_energy_abs_error": 50.37567804020364, "enthalpy_of_reaction_pred": 17.94849293518928, "enthalpy_of_reaction_ref": 18.492380168056116, "enthalpy_of_reaction_abs_error": 0.5438872328668367 }, "007213": { "activation_energy_pred": 100.12421529457788, "activation_energy_ref": 69.08380324562313, "activation_energy_abs_error": 31.04041204895475, "enthalpy_of_reaction_pred": 0.5404815940128174, "enthalpy_of_reaction_ref": 1.8199393056274857, "enthalpy_of_reaction_abs_error": 1.2794577116146684 }, "002553": { "activation_energy_pred": 167.34661355242133, "activation_energy_ref": 143.10171631723642, "activation_energy_abs_error": 24.244897235184908, "enthalpy_of_reaction_pred": 119.60407274618046, "enthalpy_of_reaction_ref": 103.19556226272834, "enthalpy_of_reaction_abs_error": 16.40851048345212 }, "008069": { "activation_energy_pred": 101.11509821697837, "activation_energy_ref": 85.70078363054199, "activation_energy_abs_error": 15.414314586436376, "enthalpy_of_reaction_pred": 18.894335724733537, "enthalpy_of_reaction_ref": 18.333377430797555, "enthalpy_of_reaction_abs_error": 0.5609582939359825 }, "003481": { "activation_energy_pred": 123.13972317383741, "activation_energy_ref": 110.89403175521875, "activation_energy_abs_error": 12.245691418618662, "enthalpy_of_reaction_pred": 15.977987123624189, "enthalpy_of_reaction_ref": 15.657590723276371, "enthalpy_of_reaction_abs_error": 0.3203964003478177 }, "011144": { "activation_energy_pred": 104.24538744910387, "activation_energy_ref": 129.7127175280475, "activation_energy_abs_error": 25.467330078943633, "enthalpy_of_reaction_pred": 33.98278022481827, "enthalpy_of_reaction_ref": 27.570152206113562, "enthalpy_of_reaction_abs_error": 6.412628018704709 }, "009987": { "activation_energy_pred": 86.70225570941693, "activation_energy_ref": 69.50880322311423, "activation_energy_abs_error": 17.193452486302704, "enthalpy_of_reaction_pred": 68.14572098097415, "enthalpy_of_reaction_ref": 51.218852207413875, "enthalpy_of_reaction_abs_error": 16.926868773560273 }, "007021": { "activation_energy_pred": 116.18102265064954, "activation_energy_ref": 124.35197789425729, "activation_energy_abs_error": 8.17095524360775, "enthalpy_of_reaction_pred": 40.558639618888265, "enthalpy_of_reaction_ref": 41.27160357593675, "enthalpy_of_reaction_abs_error": 0.7129639570484869 }, "008855": { "activation_energy_pred": 125.16652915143641, "activation_energy_ref": 107.05491261812858, "activation_energy_abs_error": 18.111616533307824, "enthalpy_of_reaction_pred": 28.84820508150733, "enthalpy_of_reaction_ref": 21.99840492650401, "enthalpy_of_reaction_abs_error": 6.849800155003322 }, "010096": { "activation_energy_pred": 132.9809921985143, "activation_energy_ref": 108.74045063176891, "activation_energy_abs_error": 24.240541566745378, "enthalpy_of_reaction_pred": 24.952233591175172, "enthalpy_of_reaction_ref": 24.144762788666412, "enthalpy_of_reaction_abs_error": 0.8074708025087602 }, "005776": { "activation_energy_pred": 103.40088495842065, "activation_energy_ref": 102.29097701745923, "activation_energy_abs_error": 1.1099079409614205, "enthalpy_of_reaction_pred": 22.531326451251516, "enthalpy_of_reaction_ref": 24.452415612264303, "enthalpy_of_reaction_abs_error": 1.9210891610127874 }, "000204": { "activation_energy_pred": 110.5510060461238, "activation_energy_ref": 86.95578088361071, "activation_energy_abs_error": 23.59522516251309, "enthalpy_of_reaction_pred": 78.75267226385768, "enthalpy_of_reaction_ref": 78.27072735238471, "enthalpy_of_reaction_abs_error": 0.48194491147296503 }, "002137": { "activation_energy_pred": 106.9928355521115, "activation_energy_ref": 83.01422446826473, "activation_energy_abs_error": 23.978611083846772, "enthalpy_of_reaction_pred": 74.54141984370654, "enthalpy_of_reaction_ref": 50.179674656363204, "enthalpy_of_reaction_abs_error": 24.36174518734333 }, "007445": { "activation_energy_pred": 89.46096384566044, "activation_energy_ref": 81.28776719083544, "activation_energy_abs_error": 8.173196654825006, "enthalpy_of_reaction_pred": 78.00951007209369, "enthalpy_of_reaction_ref": 61.7338472311385, "enthalpy_of_reaction_abs_error": 16.275662840955192 }, "011520": { "activation_energy_pred": 129.80566283356166, "activation_energy_ref": 123.3005110725644, "activation_energy_abs_error": 6.505151760997251, "enthalpy_of_reaction_pred": 48.84602406070917, "enthalpy_of_reaction_ref": 45.08640879250015, "enthalpy_of_reaction_abs_error": 3.759615268209018 }, "006597": { "activation_energy_pred": 103.50222525728168, "activation_energy_ref": 73.25088605569908, "activation_energy_abs_error": 30.251339201582596, "enthalpy_of_reaction_pred": 80.80199830789934, "enthalpy_of_reaction_ref": 67.75638895455631, "enthalpy_of_reaction_abs_error": 13.045609353343025 }, "005312": { "activation_energy_pred": 91.18374892664724, "activation_energy_ref": 88.0014097338717, "activation_energy_abs_error": 3.182339192775544, "enthalpy_of_reaction_pred": 23.375828941934742, "enthalpy_of_reaction_ref": 22.178745997167425, "enthalpy_of_reaction_abs_error": 1.1970829447673168 }, "000660": { "activation_energy_pred": 96.3070640367514, "activation_energy_ref": 80.90917523953249, "activation_energy_abs_error": 15.397888797218911, "enthalpy_of_reaction_pred": 56.91946787160123, "enthalpy_of_reaction_ref": 67.78668046731036, "enthalpy_of_reaction_abs_error": 10.867212595709134 }, "005120": { "activation_energy_pred": 62.245463579456555, "activation_energy_ref": 57.22628563680337, "activation_energy_abs_error": 5.019177942653187, "enthalpy_of_reaction_pred": 22.497546351631172, "enthalpy_of_reaction_ref": 23.871384531230433, "enthalpy_of_reaction_abs_error": 1.373838179599261 }, "001580": { "activation_energy_pred": 95.90170284121996, "activation_energy_ref": 90.67222493502777, "activation_energy_abs_error": 5.229477906192187, "enthalpy_of_reaction_pred": 19.018196090037236, "enthalpy_of_reaction_ref": 21.359699640073813, "enthalpy_of_reaction_abs_error": 2.3415035500365775 }, "000452": { "activation_energy_pred": 81.64650079858257, "activation_energy_ref": 63.73735319424304, "activation_energy_abs_error": 17.909147604339523, "enthalpy_of_reaction_pred": 7.2852414862427395, "enthalpy_of_reaction_ref": 6.796783529222012, "enthalpy_of_reaction_abs_error": 0.4884579570207279 }, "002305": { "activation_energy_pred": 152.89999094526866, "activation_energy_ref": 106.83467794788885, "activation_energy_abs_error": 46.065312997379806, "enthalpy_of_reaction_pred": 121.77725915552583, "enthalpy_of_reaction_ref": 74.6504465516482, "enthalpy_of_reaction_abs_error": 47.126812603877624 }, "007677": { "activation_energy_pred": 143.09250202021212, "activation_energy_ref": 129.31234516296536, "activation_energy_abs_error": 13.780156857246766, "enthalpy_of_reaction_pred": 112.46521169168409, "enthalpy_of_reaction_ref": 74.81433338316856, "enthalpy_of_reaction_abs_error": 37.65087830851553 }, "011712": { "activation_energy_pred": 149.64584134786855, "activation_energy_ref": 120.27650249068392, "activation_energy_abs_error": 29.36933885718463, "enthalpy_of_reaction_pred": 55.33180318912491, "enthalpy_of_reaction_ref": 56.64068377690273, "enthalpy_of_reaction_abs_error": 1.3088805877778213 }, "003011": { "activation_energy_pred": 144.84906720081926, "activation_energy_ref": 130.95350426490768, "activation_energy_abs_error": 13.895562935911585, "enthalpy_of_reaction_pred": 39.25247576663969, "enthalpy_of_reaction_ref": 39.37264627221157, "enthalpy_of_reaction_abs_error": 0.12017050557187758 }, "010406": { "activation_energy_pred": 123.72524490067735, "activation_energy_ref": 105.16166213637916, "activation_energy_abs_error": 18.56358276429819, "enthalpy_of_reaction_pred": -1.8691655127040576, "enthalpy_of_reaction_ref": -3.1638943692669272, "enthalpy_of_reaction_abs_error": 1.2947288565628696 }, "006563": { "activation_energy_pred": 103.74994598788908, "activation_energy_ref": 60.94380561588332, "activation_energy_abs_error": 42.80614037200576, "enthalpy_of_reaction_pred": 19.53615761763649, "enthalpy_of_reaction_ref": 19.621698887087405, "enthalpy_of_reaction_abs_error": 0.08554126945091411 }, "004234": { "activation_energy_pred": 93.26685507030925, "activation_energy_ref": 77.081710584549, "activation_energy_abs_error": 16.185144485760247, "enthalpy_of_reaction_pred": 80.19395651464583, "enthalpy_of_reaction_ref": 64.8550873984932, "enthalpy_of_reaction_abs_error": 15.338869116152637 }, "001746": { "activation_energy_pred": 99.6175138001854, "activation_energy_ref": 87.66065685346257, "activation_energy_abs_error": 11.956856946722837, "enthalpy_of_reaction_pred": 84.8218301635352, "enthalpy_of_reaction_ref": 81.32238393797888, "enthalpy_of_reaction_abs_error": 3.499446225556312 }, "000694": { "activation_energy_pred": 161.164855320676, "activation_energy_ref": 158.71159555163467, "activation_energy_abs_error": 2.453259769041324, "enthalpy_of_reaction_pred": 97.0389661953086, "enthalpy_of_reaction_ref": 106.50276805617614, "enthalpy_of_reaction_abs_error": 9.463801860867534 }, "004006": { "activation_energy_pred": 65.39827287799562, "activation_energy_ref": 54.4626154776488, "activation_energy_abs_error": 10.935657400346827, "enthalpy_of_reaction_pred": 9.998909489630023, "enthalpy_of_reaction_ref": 5.941756721382262, "enthalpy_of_reaction_abs_error": 4.057152768247761 }, "001574": { "activation_energy_pred": 106.8126750207739, "activation_energy_ref": 85.62352422767435, "activation_energy_abs_error": 21.189150793099543, "enthalpy_of_reaction_pred": 80.54301754411426, "enthalpy_of_reaction_ref": 54.757957256166264, "enthalpy_of_reaction_abs_error": 25.785060287948 }, "003223": { "activation_energy_pred": 98.80679140912252, "activation_energy_ref": 87.97435378536466, "activation_energy_abs_error": 10.832437623757869, "enthalpy_of_reaction_pred": 71.9178321060026, "enthalpy_of_reaction_ref": 50.284062045800965, "enthalpy_of_reaction_abs_error": 21.63377006020164 }, "009719": { "activation_energy_pred": 75.98270409446559, "activation_energy_ref": 58.65553203600575, "activation_energy_abs_error": 17.327172058459837, "enthalpy_of_reaction_pred": -1.035923055227613, "enthalpy_of_reaction_ref": -0.2783828963583801, "enthalpy_of_reaction_abs_error": 0.757540158869233 }, "010634": { "activation_energy_pred": 113.38853441481479, "activation_energy_ref": 110.77535898756469, "activation_energy_abs_error": 2.6131754272500984, "enthalpy_of_reaction_pred": 104.4705881132686, "enthalpy_of_reaction_ref": 88.81370565801626, "enthalpy_of_reaction_abs_error": 15.656882455252344 }, "007683": { "activation_energy_pred": 94.404118424427, "activation_energy_ref": 77.43155959097203, "activation_energy_abs_error": 16.97255883345497, "enthalpy_of_reaction_pred": -11.868075002304977, "enthalpy_of_reaction_ref": -11.803266530216206, "enthalpy_of_reaction_abs_error": 0.06480847208877094 }, "006751": { "activation_energy_pred": 67.94304038322298, "activation_energy_ref": 63.909585399582284, "activation_energy_abs_error": 4.033454983640695, "enthalpy_of_reaction_pred": -6.305618597049033, "enthalpy_of_reaction_ref": -1.2211650810495485, "enthalpy_of_reaction_abs_error": 5.084453515999485 }, "004462": { "activation_energy_pred": 115.02123923014733, "activation_energy_ref": 101.76859403646085, "activation_energy_abs_error": 13.252645193686476, "enthalpy_of_reaction_pred": 20.549560606479645, "enthalpy_of_reaction_ref": 21.412629748490872, "enthalpy_of_reaction_abs_error": 0.8630691420112271 }, "001110": { "activation_energy_pred": 42.51788539724657, "activation_energy_ref": 23.498622895684093, "activation_energy_abs_error": 19.01926250156248, "enthalpy_of_reaction_pred": -7.7243827813945245, "enthalpy_of_reaction_ref": -6.338285402889596, "enthalpy_of_reaction_abs_error": 1.3860973785049282 }, "002795": { "activation_energy_pred": 66.77199692945578, "activation_energy_ref": 57.90437655398273, "activation_energy_abs_error": 8.867620375473052, "enthalpy_of_reaction_pred": 23.060548012057552, "enthalpy_of_reaction_ref": -5.969957498164149, "enthalpy_of_reaction_abs_error": 29.0305055102217 }, "003647": { "activation_energy_pred": 142.7997411567776, "activation_energy_ref": 100.16438833859866, "activation_energy_abs_error": 42.635352818178944, "enthalpy_of_reaction_pred": 85.86901325196959, "enthalpy_of_reaction_ref": 59.3307628906623, "enthalpy_of_reaction_abs_error": 26.53825036130729 }, "006335": { "activation_energy_pred": 106.02447269612458, "activation_energy_ref": 83.01593499627779, "activation_energy_abs_error": 23.008537699846784, "enthalpy_of_reaction_pred": 78.73015219747322, "enthalpy_of_reaction_ref": 71.25959795259405, "enthalpy_of_reaction_abs_error": 7.4705542448791675 }, "011382": { "activation_energy_pred": 76.90602681759628, "activation_energy_ref": 55.377456298068864, "activation_energy_abs_error": 21.52857051952742, "enthalpy_of_reaction_pred": 49.5666661861178, "enthalpy_of_reaction_ref": 13.445225832227152, "enthalpy_of_reaction_abs_error": 36.12144035389065 }, "010250": { "activation_energy_pred": 152.59597004862735, "activation_energy_ref": 122.8376774835051, "activation_energy_abs_error": 29.758292565122247, "enthalpy_of_reaction_pred": 74.42881951160962, "enthalpy_of_reaction_ref": 84.63451862998772, "enthalpy_of_reaction_abs_error": 10.205699118378107 }, "003475": { "activation_energy_pred": 62.57200454251142, "activation_energy_ref": 55.92085570009658, "activation_energy_abs_error": 6.651148842414841, "enthalpy_of_reaction_pred": 49.72430665102729, "enthalpy_of_reaction_ref": 49.04500987059146, "enthalpy_of_reaction_abs_error": 0.6792967804358341 }, "009973": { "activation_energy_pred": 97.46684745728271, "activation_energy_ref": 108.74788517548586, "activation_energy_abs_error": 11.281037718203152, "enthalpy_of_reaction_pred": 110.73116657749051, "enthalpy_of_reaction_ref": 79.82690128061222, "enthalpy_of_reaction_abs_error": 30.904265296878293 }, "006107": { "activation_energy_pred": 92.9290540740185, "activation_energy_ref": 71.18356884474633, "activation_energy_abs_error": 21.745485229272163, "enthalpy_of_reaction_pred": 66.04009477089858, "enthalpy_of_reaction_ref": 25.127109758061124, "enthalpy_of_reaction_abs_error": 40.91298501283745 }, "010062": { "activation_energy_pred": 97.87220865278505, "activation_energy_ref": 74.96616255791741, "activation_energy_abs_error": 22.906046094867634, "enthalpy_of_reaction_pred": 24.366711864306126, "enthalpy_of_reaction_ref": 26.951207317761146, "enthalpy_of_reaction_abs_error": 2.5844954534550197 }, "004650": { "activation_energy_pred": 86.81485604154295, "activation_energy_ref": 58.23628305713646, "activation_energy_abs_error": 28.57857298440649, "enthalpy_of_reaction_pred": 75.87010376236867, "enthalpy_of_reaction_ref": 42.898681554041104, "enthalpy_of_reaction_abs_error": 32.97142220832757 }, "005782": { "activation_energy_pred": 74.96930110565154, "activation_energy_ref": 65.8862166388717, "activation_energy_abs_error": 9.083084466779837, "enthalpy_of_reaction_pred": -9.447167862352217, "enthalpy_of_reaction_ref": -8.380781979503809, "enthalpy_of_reaction_abs_error": 1.066385882848408 }, "001322": { "activation_energy_pred": 97.93976885205484, "activation_energy_ref": 82.44260000486975, "activation_energy_abs_error": 15.497168847185094, "enthalpy_of_reaction_pred": 94.87703981919913, "enthalpy_of_reaction_ref": 77.34776957167196, "enthalpy_of_reaction_abs_error": 17.529270247527165 }, "008600": { "activation_energy_pred": 74.78914057428483, "activation_energy_ref": 80.6361042734934, "activation_energy_abs_error": 5.8469636992085725, "enthalpy_of_reaction_pred": -16.968870045995573, "enthalpy_of_reaction_ref": -13.026912030647509, "enthalpy_of_reaction_abs_error": 3.941958015348064 }, "007648": { "activation_energy_pred": 100.70973702147603, "activation_energy_ref": 91.66927947092336, "activation_energy_abs_error": 9.040457550552674, "enthalpy_of_reaction_pred": 51.368271499552066, "enthalpy_of_reaction_ref": 43.09620370800258, "enthalpy_of_reaction_abs_error": 8.272067791549489 }, "005923": { "activation_energy_pred": 81.11727923777653, "activation_energy_ref": 68.1467716829793, "activation_energy_abs_error": 12.970507554797223, "enthalpy_of_reaction_pred": -5.742616936593549, "enthalpy_of_reaction_ref": -6.212427589372965, "enthalpy_of_reaction_abs_error": 0.46981065277941525 }, "008432": { "activation_energy_pred": 108.5242000684957, "activation_energy_ref": 96.89927456129226, "activation_energy_abs_error": 11.624925507203443, "enthalpy_of_reaction_pred": 44.04924991365988, "enthalpy_of_reaction_ref": 42.38807215637644, "enthalpy_of_reaction_abs_error": 1.6611777572834399 }, "002108": { "activation_energy_pred": 75.44222250042367, "activation_energy_ref": 49.54534593457356, "activation_energy_abs_error": 25.896876565850107, "enthalpy_of_reaction_pred": 4.616613615711685, "enthalpy_of_reaction_ref": 3.7677666061208583, "enthalpy_of_reaction_abs_error": 0.8488470095908269 }, "002934": { "activation_energy_pred": 85.74515288666589, "activation_energy_ref": 68.70855234286864, "activation_energy_abs_error": 17.03660054379725, "enthalpy_of_reaction_pred": 66.18647520261584, "enthalpy_of_reaction_ref": 50.72090871151886, "enthalpy_of_reaction_abs_error": 15.465566491096979 }, "005749": { "activation_energy_pred": 112.98317321928334, "activation_energy_ref": 75.62376002044766, "activation_energy_abs_error": 37.35941319883568, "enthalpy_of_reaction_pred": 98.8180514423293, "enthalpy_of_reaction_ref": 69.06081029534107, "enthalpy_of_reaction_abs_error": 29.757241146988235 }, "009184": { "activation_energy_pred": 81.36499996838393, "activation_energy_ref": 63.43322578148218, "activation_energy_abs_error": 17.931774186901748, "enthalpy_of_reaction_pred": 43.17096732338541, "enthalpy_of_reaction_ref": 43.97100848410628, "enthalpy_of_reaction_abs_error": 0.8000411607208662 }, "011947": { "activation_energy_pred": 202.9958786921925, "activation_energy_ref": 132.6101772202528, "activation_energy_abs_error": 70.38570147193968, "enthalpy_of_reaction_pred": 190.81252276003943, "enthalpy_of_reaction_ref": 123.4895363720425, "enthalpy_of_reaction_abs_error": 67.32298638799693 }, "007822": { "activation_energy_pred": 101.31777881475864, "activation_energy_ref": 85.68668054384761, "activation_energy_abs_error": 15.631098270911025, "enthalpy_of_reaction_pred": 21.506663429230684, "enthalpy_of_reaction_ref": 20.388667858293047, "enthalpy_of_reaction_abs_error": 1.1179955709376372 }, "010895": { "activation_energy_pred": 57.054588270082604, "activation_energy_ref": 72.53347301177564, "activation_energy_abs_error": 15.478884741693037, "enthalpy_of_reaction_pred": -18.883075691526756, "enthalpy_of_reaction_ref": -14.649098949070321, "enthalpy_of_reaction_abs_error": 4.233976742456434 }, "008056": { "activation_energy_pred": 76.25294489145745, "activation_energy_ref": 78.19127467853832, "activation_energy_abs_error": 1.9383297870808747, "enthalpy_of_reaction_pred": 65.2856725458696, "enthalpy_of_reaction_ref": 55.70523780514486, "enthalpy_of_reaction_abs_error": 9.58043474072474 }, "008264": { "activation_energy_pred": 85.21593132585986, "activation_energy_ref": 66.03563837363617, "activation_energy_abs_error": 19.18029295222368, "enthalpy_of_reaction_pred": 70.48780788845033, "enthalpy_of_reaction_ref": 50.04226031494909, "enthalpy_of_reaction_abs_error": 20.445547573501244 }, "011349": { "activation_energy_pred": 124.72738785631373, "activation_energy_ref": 109.08724768325919, "activation_energy_abs_error": 15.640140173054533, "enthalpy_of_reaction_pred": 70.37520755638252, "enthalpy_of_reaction_ref": 67.10835574014345, "enthalpy_of_reaction_abs_error": 3.2668518162390683 }, "000835": { "activation_energy_pred": 118.14026842900785, "activation_energy_ref": 85.60882243420929, "activation_energy_abs_error": 32.53144599479856, "enthalpy_of_reaction_pred": 18.30881399786449, "enthalpy_of_reaction_ref": 19.824743061413756, "enthalpy_of_reaction_abs_error": 1.5159290635492653 }, "000009": { "activation_energy_pred": 79.11299332656199, "activation_energy_ref": 83.3489716439799, "activation_energy_abs_error": 4.235978317417903, "enthalpy_of_reaction_pred": 8.749045803415356, "enthalpy_of_reaction_ref": 11.706409379694378, "enthalpy_of_reaction_abs_error": 2.957363576279022 }, "009170": { "activation_energy_pred": 123.65768470143666, "activation_energy_ref": 101.02946150998469, "activation_energy_abs_error": 22.62822319145198, "enthalpy_of_reaction_pred": 89.92262520722579, "enthalpy_of_reaction_ref": 77.65019561816007, "enthalpy_of_reaction_abs_error": 12.272429589065723 }, "002598": { "activation_energy_pred": 122.02497988611867, "activation_energy_ref": 106.15721949751605, "activation_energy_abs_error": 15.867760388602619, "enthalpy_of_reaction_pred": 21.247682665416505, "enthalpy_of_reaction_ref": 17.19870969573094, "enthalpy_of_reaction_abs_error": 4.048972969685565 }, "006904": { "activation_energy_pred": 111.45180870287004, "activation_energy_ref": 116.92260014213389, "activation_energy_abs_error": 5.470791439263849, "enthalpy_of_reaction_pred": 66.83955712872557, "enthalpy_of_reaction_ref": 70.39733062701998, "enthalpy_of_reaction_abs_error": 3.5577734982944094 }, "010861": { "activation_energy_pred": 88.12101989379153, "activation_energy_ref": 64.6898810400453, "activation_energy_abs_error": 23.431138853746234, "enthalpy_of_reaction_pred": -12.566197061270941, "enthalpy_of_reaction_ref": -11.64123047501198, "enthalpy_of_reaction_abs_error": 0.9249665862589609 }, "006138": { "activation_energy_pred": 114.4244574700424, "activation_energy_ref": 103.26881583346403, "activation_energy_abs_error": 11.155641636578366, "enthalpy_of_reaction_pred": -4.9318945455306675, "enthalpy_of_reaction_ref": -5.30935846970533, "enthalpy_of_reaction_abs_error": 0.3774639241746627 }, "009342": { "activation_energy_pred": 121.90111952082952, "activation_energy_ref": 94.66719740215922, "activation_energy_abs_error": 27.233922118670307, "enthalpy_of_reaction_pred": 60.3762980667525, "enthalpy_of_reaction_ref": 63.38159468039521, "enthalpy_of_reaction_abs_error": 3.005296613642713 }, "008290": { "activation_energy_pred": 84.56284939972102, "activation_energy_ref": 59.95383660297375, "activation_energy_abs_error": 24.609012796747265, "enthalpy_of_reaction_pred": 70.80308881829842, "enthalpy_of_reaction_ref": 36.17607171277632, "enthalpy_of_reaction_abs_error": 34.6270171055221 }, "003678": { "activation_energy_pred": 158.93536874529673, "activation_energy_ref": 104.03749564650934, "activation_energy_abs_error": 54.897873098787386, "enthalpy_of_reaction_pred": 112.4539516584482, "enthalpy_of_reaction_ref": 79.43017003906425, "enthalpy_of_reaction_abs_error": 33.02378161938395 }, "001913": { "activation_energy_pred": 101.05879805094446, "activation_energy_ref": 89.33490477973828, "activation_energy_abs_error": 11.72389327120618, "enthalpy_of_reaction_pred": 22.587626617285423, "enthalpy_of_reaction_ref": 22.567164307256462, "enthalpy_of_reaction_abs_error": 0.02046231002896093 }, "009726": { "activation_energy_pred": 121.20299746186356, "activation_energy_ref": 84.76251807052176, "activation_energy_abs_error": 36.440479391341796, "enthalpy_of_reaction_pred": 64.74519095185678, "enthalpy_of_reaction_ref": 51.65319573794841, "enthalpy_of_reaction_abs_error": 13.091995213908376 }, "004039": { "activation_energy_pred": 81.78162119709305, "activation_energy_ref": 78.23079258820508, "activation_energy_abs_error": 3.5508286088879686, "enthalpy_of_reaction_pred": 32.10235467890743, "enthalpy_of_reaction_ref": 24.835534479556372, "enthalpy_of_reaction_abs_error": 7.266820199351059 }, "004805": { "activation_energy_pred": 123.54508436933975, "activation_energy_ref": 93.51483728914172, "activation_energy_abs_error": 30.030247080198023, "enthalpy_of_reaction_pred": 60.353778000338934, "enthalpy_of_reaction_ref": 63.92682854356826, "enthalpy_of_reaction_abs_error": 3.5730505432293285 }, "000499": { "activation_energy_pred": 100.52957649010932, "activation_energy_ref": 87.05512127731345, "activation_energy_abs_error": 13.474455212795874, "enthalpy_of_reaction_pred": 85.02451076128636, "enthalpy_of_reaction_ref": 78.03279528408893, "enthalpy_of_reaction_abs_error": 6.991715477197431 }, "001779": { "activation_energy_pred": 96.09312340576435, "activation_energy_ref": 100.83537164441077, "activation_energy_abs_error": 4.742248238646425, "enthalpy_of_reaction_pred": 94.85451975278556, "enthalpy_of_reaction_ref": 91.78200131538324, "enthalpy_of_reaction_abs_error": 3.072518437402323 }, "009514": { "activation_energy_pred": 112.3976514924434, "activation_energy_ref": 76.76690258443705, "activation_energy_abs_error": 35.63074890800635, "enthalpy_of_reaction_pred": 16.304528086679056, "enthalpy_of_reaction_ref": 17.512681790598435, "enthalpy_of_reaction_abs_error": 1.208153703919379 }, "010439": { "activation_energy_pred": 94.49419869008125, "activation_energy_ref": 71.03455260663759, "activation_energy_abs_error": 23.45964608344366, "enthalpy_of_reaction_pred": 74.02345831607818, "enthalpy_of_reaction_ref": 56.88736269940273, "enthalpy_of_reaction_abs_error": 17.136095616675448 }, "003812": { "activation_energy_pred": 196.08221830186085, "activation_energy_ref": 167.97439835229306, "activation_energy_abs_error": 28.107819949567784, "enthalpy_of_reaction_pred": 40.80636034949566, "enthalpy_of_reaction_ref": 40.8967320654192, "enthalpy_of_reaction_abs_error": 0.09037171592353843 }, "005324": { "activation_energy_pred": 108.05127867375268, "activation_energy_ref": 84.15778714980115, "activation_energy_abs_error": 23.893491523951525, "enthalpy_of_reaction_pred": 85.91405338482582, "enthalpy_of_reaction_ref": 79.22469087704667, "enthalpy_of_reaction_abs_error": 6.689362507779151 }, "000656": { "activation_energy_pred": 135.0640983421763, "activation_energy_ref": 112.8103209954279, "activation_energy_abs_error": 22.253777346748393, "enthalpy_of_reaction_pred": 37.957571947627, "enthalpy_of_reaction_ref": 33.287766944180476, "enthalpy_of_reaction_abs_error": 4.669805003446527 }, "001784": { "activation_energy_pred": 93.88615689679864, "activation_energy_ref": 83.83072495678789, "activation_energy_abs_error": 10.055431940010749, "enthalpy_of_reaction_pred": 82.45722318964545, "enthalpy_of_reaction_ref": 66.07205676310696, "enthalpy_of_reaction_abs_error": 16.38516642653849 }, "002101": { "activation_energy_pred": 115.19013972824905, "activation_energy_ref": 97.68397130208905, "activation_energy_abs_error": 17.506168426160002, "enthalpy_of_reaction_pred": 22.666446849761996, "enthalpy_of_reaction_ref": 22.55559071121388, "enthalpy_of_reaction_abs_error": 0.11085613854811527 }, "011516": { "activation_energy_pred": 105.30383057071595, "activation_energy_ref": 76.047295579192, "activation_energy_abs_error": 29.25653499152395, "enthalpy_of_reaction_pred": 49.85942704952322, "enthalpy_of_reaction_ref": 29.596772166114533, "enthalpy_of_reaction_abs_error": 20.262654883408686 }, "007473": { "activation_energy_pred": 165.31980757479323, "activation_energy_ref": 117.33752658494632, "activation_energy_abs_error": 47.98228098984691, "enthalpy_of_reaction_pred": 86.09421391616343, "enthalpy_of_reaction_ref": 71.36660870810738, "enthalpy_of_reaction_abs_error": 14.727605208056048 }, "002333": { "activation_energy_pred": 110.93384717527078, "activation_energy_ref": 104.30237133914488, "activation_energy_abs_error": 6.631475836125901, "enthalpy_of_reaction_pred": 18.061093267286196, "enthalpy_of_reaction_ref": 17.706837105273735, "enthalpy_of_reaction_abs_error": 0.3542561620124616 }, "008609": { "activation_energy_pred": 123.07216297456762, "activation_energy_ref": 103.58216989424545, "activation_energy_abs_error": 19.489993080322165, "enthalpy_of_reaction_pred": 55.354323255538475, "enthalpy_of_reaction_ref": 57.888931036315626, "enthalpy_of_reaction_abs_error": 2.5346077807771508 }, "006793": { "activation_energy_pred": 66.6368765309744, "activation_energy_ref": 58.35983289097203, "activation_energy_abs_error": 8.277043640002375, "enthalpy_of_reaction_pred": 51.86371296073776, "enthalpy_of_reaction_ref": 50.35793459194247, "enthalpy_of_reaction_abs_error": 1.5057783687952906 }, "011724": { "activation_energy_pred": 142.5520204261702, "activation_energy_ref": 124.7136353107635, "activation_energy_abs_error": 17.83838511540671, "enthalpy_of_reaction_pred": 84.72048986467416, "enthalpy_of_reaction_ref": 80.3815278307593, "enthalpy_of_reaction_abs_error": 4.338962033914868 }, "007641": { "activation_energy_pred": 90.26042620348744, "activation_energy_ref": 63.32066621090053, "activation_energy_abs_error": 26.939759992586914, "enthalpy_of_reaction_pred": 43.21600745621254, "enthalpy_of_reaction_ref": 21.53042036332772, "enthalpy_of_reaction_abs_error": 21.685587092884816 }, "005116": { "activation_energy_pred": 111.09148764016572, "activation_energy_ref": 91.60031141314539, "activation_energy_abs_error": 19.491176227020333, "enthalpy_of_reaction_pred": 87.69313863181742, "enthalpy_of_reaction_ref": 85.63284738652874, "enthalpy_of_reaction_abs_error": 2.0602912452886812 }, "000464": { "activation_energy_pred": 96.75746536510997, "activation_energy_ref": 79.55315134933335, "activation_energy_abs_error": 17.204314015776617, "enthalpy_of_reaction_pred": -13.928661079553422, "enthalpy_of_reaction_ref": -14.753255540592363, "enthalpy_of_reaction_abs_error": 0.8245944610389415 }, "003685": { "activation_energy_pred": 187.569633195817, "activation_energy_ref": 127.05183015397051, "activation_energy_abs_error": 60.51780304184649, "enthalpy_of_reaction_pred": 72.22185300264391, "enthalpy_of_reaction_ref": 67.69661573006306, "enthalpy_of_reaction_abs_error": 4.525237272580853 }, "002757": { "activation_energy_pred": 121.06787706338218, "activation_energy_ref": 112.34545151467319, "activation_energy_abs_error": 8.722425548708998, "enthalpy_of_reaction_pred": 8.467544973187614, "enthalpy_of_reaction_ref": 4.978443180443719, "enthalpy_of_reaction_abs_error": 3.489101792743895 }, "010292": { "activation_energy_pred": 77.10870741537656, "activation_energy_ref": 106.51918746845331, "activation_energy_abs_error": 29.410480053076753, "enthalpy_of_reaction_pred": 46.34629668833804, "enthalpy_of_reaction_ref": 85.04130401616567, "enthalpy_of_reaction_abs_error": 38.695007327827625 }, "007225": { "activation_energy_pred": 98.2100096490467, "activation_energy_ref": 101.44317039617454, "activation_energy_abs_error": 3.2331607471278403, "enthalpy_of_reaction_pred": 40.46855935320491, "enthalpy_of_reaction_ref": 40.73605732919532, "enthalpy_of_reaction_abs_error": 0.26749797599040903 }, "011340": { "activation_energy_pred": 88.45882089005318, "activation_energy_ref": 62.384258894686354, "activation_energy_abs_error": 26.07456199536682, "enthalpy_of_reaction_pred": 75.2395419026725, "enthalpy_of_reaction_ref": 47.262063690432115, "enthalpy_of_reaction_abs_error": 27.977478212240385 }, "005572": { "activation_energy_pred": 100.87863751957775, "activation_energy_ref": 120.82956767181167, "activation_energy_abs_error": 19.950930152233923, "enthalpy_of_reaction_pred": 38.216552711382974, "enthalpy_of_reaction_ref": 39.774987950280774, "enthalpy_of_reaction_abs_error": 1.5584352388978004 }, "000000": { "activation_energy_pred": 45.96345555919106, "activation_energy_ref": 51.355480091209756, "activation_energy_abs_error": 5.392024532018695, "enthalpy_of_reaction_pred": 23.555989473243244, "enthalpy_of_reaction_ref": 27.684089034388307, "enthalpy_of_reaction_abs_error": 4.1280995611450635 }, "005740": { "activation_energy_pred": 81.20735950343078, "activation_energy_ref": 73.53538710638531, "activation_energy_abs_error": 7.671972397045465, "enthalpy_of_reaction_pred": 15.088444500084734, "enthalpy_of_reaction_ref": 12.643381203408353, "enthalpy_of_reaction_abs_error": 2.4450632966763806 }, "004692": { "activation_energy_pred": 132.0464094421477, "activation_energy_ref": 97.83185482289991, "activation_energy_abs_error": 34.21455461924779, "enthalpy_of_reaction_pred": -7.94958344558836, "enthalpy_of_reaction_ref": -7.591718086681794, "enthalpy_of_reaction_abs_error": 0.35786535890656523 }, "000232": { "activation_energy_pred": 120.49361536971992, "activation_energy_ref": 92.21422662501573, "activation_energy_abs_error": 28.279388744704193, "enthalpy_of_reaction_pred": 63.28138663468417, "enthalpy_of_reaction_ref": 47.0542026280018, "enthalpy_of_reaction_abs_error": 16.227184006682364 }, "002565": { "activation_energy_pred": 109.93170421963441, "activation_energy_ref": 112.00323321146425, "activation_energy_abs_error": 2.0715289918298367, "enthalpy_of_reaction_pred": 99.03199207331636, "enthalpy_of_reaction_ref": 95.09881634937483, "enthalpy_of_reaction_abs_error": 3.933175723941531 }, "007017": { "activation_energy_pred": 54.58864099733182, "activation_energy_ref": 52.095666143344715, "activation_energy_abs_error": 2.492974853987107, "enthalpy_of_reaction_pred": 38.329153043508995, "enthalpy_of_reaction_ref": 35.307460454816464, "enthalpy_of_reaction_abs_error": 3.021692588692531 }, "008863": { "activation_energy_pred": 88.99930248406599, "activation_energy_ref": 87.79421784754959, "activation_energy_abs_error": 1.2050846365164034, "enthalpy_of_reaction_pred": 80.53175751087838, "enthalpy_of_reaction_ref": 75.94579115640954, "enthalpy_of_reaction_abs_error": 4.585966354468837 }, "011172": { "activation_energy_pred": 113.83893574317335, "activation_energy_ref": 102.36164292754256, "activation_energy_abs_error": 11.47729281563079, "enthalpy_of_reaction_pred": 50.12966784654418, "enthalpy_of_reaction_ref": 50.418255820462946, "enthalpy_of_reaction_abs_error": 0.2885879739187658 }, "003671": { "activation_energy_pred": 109.62768332302221, "activation_energy_ref": 96.45021769119194, "activation_energy_abs_error": 13.177465631830273, "enthalpy_of_reaction_pred": 18.32007403107127, "enthalpy_of_reaction_ref": 21.279726070555625, "enthalpy_of_reaction_abs_error": 2.9596520394843537 }, "008299": { "activation_energy_pred": 133.72415439030738, "activation_energy_ref": 136.14918343623867, "activation_energy_abs_error": 2.4250290459312964, "enthalpy_of_reaction_pred": 0.3152809298480861, "enthalpy_of_reaction_ref": -0.3326485958241392, "enthalpy_of_reaction_abs_error": 0.6479295256722253 }, "010266": { "activation_energy_pred": 71.97413227203651, "activation_energy_ref": 62.42461421576445, "activation_energy_abs_error": 9.549518056272063, "enthalpy_of_reaction_pred": 31.0776916568866, "enthalpy_of_reaction_ref": 12.680481507471995, "enthalpy_of_reaction_abs_error": 18.397210149414605 }, "006303": { "activation_energy_pred": 78.71889216426644, "activation_energy_ref": 71.86863465499482, "activation_energy_abs_error": 6.850257509271614, "enthalpy_of_reaction_pred": -11.98067533437279, "enthalpy_of_reaction_ref": -7.631240263435757, "enthalpy_of_reaction_abs_error": 4.349435070937034 }, "005586": { "activation_energy_pred": 149.9498622444953, "activation_energy_ref": 150.30751973106817, "activation_energy_abs_error": 0.35765748657286167, "enthalpy_of_reaction_pred": 109.09846176217252, "enthalpy_of_reaction_ref": 92.69400905615475, "enthalpy_of_reaction_abs_error": 16.404452706017764 }, "004454": { "activation_energy_pred": 80.57679764373461, "activation_energy_ref": 60.331235094054136, "activation_energy_abs_error": 20.24556254968047, "enthalpy_of_reaction_pred": 24.546872395672835, "enthalpy_of_reaction_ref": 21.089218091743533, "enthalpy_of_reaction_abs_error": 3.457654303929303 }, "001126": { "activation_energy_pred": 112.28505116034648, "activation_energy_ref": 75.32274524279637, "activation_energy_abs_error": 36.96230591755011, "enthalpy_of_reaction_pred": 102.17354133864865, "enthalpy_of_reaction_ref": 69.90534294876852, "enthalpy_of_reaction_abs_error": 32.268198389880126 }, "004666": { "activation_energy_pred": 100.46201629086863, "activation_energy_ref": 84.00977549151867, "activation_energy_abs_error": 16.452240799349966, "enthalpy_of_reaction_pred": 36.651408095349325, "enthalpy_of_reaction_ref": 4.704411309183342, "enthalpy_of_reaction_abs_error": 31.946996786165982 }, "001314": { "activation_energy_pred": 128.8598200440174, "activation_energy_ref": 96.86167086919886, "activation_energy_abs_error": 31.998149174818536, "enthalpy_of_reaction_pred": 79.73229515308049, "enthalpy_of_reaction_ref": 77.26604951792979, "enthalpy_of_reaction_abs_error": 2.466245635150699 }, "003443": { "activation_energy_pred": 107.83733804276562, "activation_energy_ref": 72.10173377100728, "activation_energy_abs_error": 35.73560427175835, "enthalpy_of_reaction_pred": 90.04648557252949, "enthalpy_of_reaction_ref": 67.7008992350602, "enthalpy_of_reaction_abs_error": 22.345586337469285 }, "010868": { "activation_energy_pred": 80.66687790941796, "activation_energy_ref": 67.812759195338, "activation_energy_abs_error": 12.85411871407996, "enthalpy_of_reaction_pred": 32.06857457928709, "enthalpy_of_reaction_ref": 25.775935265934095, "enthalpy_of_reaction_abs_error": 6.292639313352993 }, "002591": { "activation_energy_pred": 86.30815454712138, "activation_energy_ref": 73.38527542498196, "activation_energy_abs_error": 12.92287912213942, "enthalpy_of_reaction_pred": 11.181212976574898, "enthalpy_of_reaction_ref": 14.241427770553855, "enthalpy_of_reaction_abs_error": 3.0602147939789575 }, "009179": { "activation_energy_pred": 86.972496506467, "activation_energy_ref": 75.0338277805422, "activation_energy_abs_error": 11.9386687259248, "enthalpy_of_reaction_pred": 57.96665096003562, "enthalpy_of_reaction_ref": 16.615258059697226, "enthalpy_of_reaction_abs_error": 41.351392900338396 }, "008897": { "activation_energy_pred": 133.49895372614264, "activation_energy_ref": 108.13119110075058, "activation_energy_abs_error": 25.36776262539206, "enthalpy_of_reaction_pred": 12.543676994857378, "enthalpy_of_reaction_ref": 14.783929708588403, "enthalpy_of_reaction_abs_error": 2.2402527137310244 }, "010054": { "activation_energy_pred": 110.25824518271838, "activation_energy_ref": 96.5328635724436, "activation_energy_abs_error": 13.72538161027478, "enthalpy_of_reaction_pred": 92.48991277886671, "enthalpy_of_reaction_ref": 88.8290902445151, "enthalpy_of_reaction_abs_error": 3.6608225343516096 }, "011186": { "activation_energy_pred": 109.71776358867646, "activation_energy_ref": 61.24297733552521, "activation_energy_abs_error": 48.47478625315125, "enthalpy_of_reaction_pred": 68.3033614459273, "enthalpy_of_reaction_ref": 30.866796576272463, "enthalpy_of_reaction_abs_error": 37.43656486965483 }, "009945": { "activation_energy_pred": 75.78002349668532, "activation_energy_ref": 70.41582100876258, "activation_energy_abs_error": 5.364202487922739, "enthalpy_of_reaction_pred": 9.188187098538037, "enthalpy_of_reaction_ref": 10.437534315802623, "enthalpy_of_reaction_abs_error": 1.2493472172645852 }, "006131": { "activation_energy_pred": 121.14669729582965, "activation_energy_ref": 98.74709147625254, "activation_energy_abs_error": 22.39960581957712, "enthalpy_of_reaction_pred": 106.18211316104862, "enthalpy_of_reaction_ref": 97.63853572728112, "enthalpy_of_reaction_abs_error": 8.543577433767496 }, "004202": { "activation_energy_pred": 63.49532726564212, "activation_energy_ref": 69.24466341087827, "activation_energy_abs_error": 5.749336145236157, "enthalpy_of_reaction_pred": 49.814386916696094, "enthalpy_of_reaction_ref": 50.329737517487956, "enthalpy_of_reaction_abs_error": 0.5153506007918622 }, "001770": { "activation_energy_pred": 153.6769332366821, "activation_energy_ref": 138.59795059022144, "activation_energy_abs_error": 15.078982646460645, "enthalpy_of_reaction_pred": 65.84867420635419, "enthalpy_of_reaction_ref": 67.54709491154063, "enthalpy_of_reaction_abs_error": 1.698420705186436 }, "003027": { "activation_energy_pred": 90.18160597103997, "activation_energy_ref": 88.69893166943802, "activation_energy_abs_error": 1.4826743016019464, "enthalpy_of_reaction_pred": 11.7329546038236, "enthalpy_of_reaction_ref": 12.901401355309645, "enthalpy_of_reaction_abs_error": 1.1684467514860444 }, "006555": { "activation_energy_pred": 77.2663478803006, "activation_energy_ref": 79.82488979908521, "activation_energy_abs_error": 2.558541918784613, "enthalpy_of_reaction_pred": -16.50720868440112, "enthalpy_of_reaction_ref": -13.781519504991593, "enthalpy_of_reaction_abs_error": 2.725689179409528 }, "007487": { "activation_energy_pred": 120.12203427380882, "activation_energy_ref": 84.90556688202196, "activation_energy_abs_error": 35.216467391786864, "enthalpy_of_reaction_pred": 75.80254356309888, "enthalpy_of_reaction_ref": 55.880509477923624, "enthalpy_of_reaction_abs_error": 19.922034085175255 }, "010430": { "activation_energy_pred": 77.85186960714054, "activation_energy_ref": 75.27210974812624, "activation_energy_abs_error": 2.5797598590143025, "enthalpy_of_reaction_pred": 2.1844464425521437, "enthalpy_of_reaction_ref": -1.617135341890389, "enthalpy_of_reaction_abs_error": 3.801581784442533 }, "003215": { "activation_energy_pred": 90.8346878971497, "activation_energy_ref": 93.01692322341842, "activation_energy_abs_error": 2.18223532626871, "enthalpy_of_reaction_pred": 24.040170901280362, "enthalpy_of_reaction_ref": 27.71683749766089, "enthalpy_of_reaction_abs_error": 3.676666596380528 }, "006767": { "activation_energy_pred": 109.67272345584934, "activation_energy_ref": 85.91207911487436, "activation_energy_abs_error": 23.760644340974977, "enthalpy_of_reaction_pred": 77.17626761461725, "enthalpy_of_reaction_ref": 41.20843414479168, "enthalpy_of_reaction_abs_error": 35.967833469825564 }, "010602": { "activation_energy_pred": 72.49209379966487, "activation_energy_ref": 89.19580902680173, "activation_energy_abs_error": 16.703715227136854, "enthalpy_of_reaction_pred": 25.492715185217094, "enthalpy_of_reaction_ref": 26.246650750283152, "enthalpy_of_reaction_abs_error": 0.7539355650660582 }, "004030": { "activation_energy_pred": 112.8255327543593, "activation_energy_ref": 93.1391299359675, "activation_energy_abs_error": 19.686402818391798, "enthalpy_of_reaction_pred": -4.931894545559771, "enthalpy_of_reaction_ref": -6.823540532233892, "enthalpy_of_reaction_abs_error": 1.8916459866741206 }, "000490": { "activation_energy_pred": 94.20143782664672, "activation_energy_ref": 61.6906598971691, "activation_energy_abs_error": 32.51077792947763, "enthalpy_of_reaction_pred": 21.450363263196778, "enthalpy_of_reaction_ref": 20.703222407377325, "enthalpy_of_reaction_abs_error": 0.7471408558194526 }, "001542": { "activation_energy_pred": 112.4314315920492, "activation_energy_ref": 101.31370088917902, "activation_energy_abs_error": 11.117730702870176, "enthalpy_of_reaction_pred": 19.840178514292347, "enthalpy_of_reaction_ref": 20.13993076751649, "enthalpy_of_reaction_abs_error": 0.2997522532241419 }, "007814": { "activation_energy_pred": 145.16434813066735, "activation_energy_ref": 126.80253734078724, "activation_energy_abs_error": 18.36181078988011, "enthalpy_of_reaction_pred": 140.39009405003162, "enthalpy_of_reaction_ref": 113.25479597979574, "enthalpy_of_reaction_abs_error": 27.135298070235876 }, "003488": { "activation_energy_pred": 127.64373645742307, "activation_energy_ref": 97.96470133471303, "activation_energy_abs_error": 29.679035122710047, "enthalpy_of_reaction_pred": 7.397841818310553, "enthalpy_of_reaction_ref": 6.680395084258635, "enthalpy_of_reaction_abs_error": 0.7174467340519186 }, "008060": { "activation_energy_pred": 81.38752003476839, "activation_energy_ref": 69.22425529753673, "activation_energy_abs_error": 12.163264737231657, "enthalpy_of_reaction_pred": 31.978494313603733, "enthalpy_of_reaction_ref": 34.205732698959764, "enthalpy_of_reaction_abs_error": 2.2272383853560314 }, "007028": { "activation_energy_pred": 123.40996397082927, "activation_energy_ref": 114.76368543933495, "activation_energy_abs_error": 8.646278531494318, "enthalpy_of_reaction_pred": 56.232605845842045, "enthalpy_of_reaction_ref": 25.097415132273454, "enthalpy_of_reaction_abs_error": 31.13519071356859 }, "000803": { "activation_energy_pred": 115.1000594625948, "activation_energy_ref": 115.28720665973378, "activation_energy_abs_error": 0.18714719713898376, "enthalpy_of_reaction_pred": 86.52209517810843, "enthalpy_of_reaction_ref": 95.272980656242, "enthalpy_of_reaction_abs_error": 8.750885478133569 }, "008252": { "activation_energy_pred": 85.14837112661917, "activation_energy_ref": 92.51937819598243, "activation_energy_abs_error": 7.371007069363259, "enthalpy_of_reaction_pred": -1.3962441179028247, "enthalpy_of_reaction_ref": 2.7785239353834186, "enthalpy_of_reaction_abs_error": 4.174768053286243 }, "002768": { "activation_energy_pred": 106.51991415731027, "activation_energy_ref": 94.45772721729008, "activation_energy_abs_error": 12.062186940020183, "enthalpy_of_reaction_pred": 31.460532786004478, "enthalpy_of_reaction_ref": 34.17861556826392, "enthalpy_of_reaction_abs_error": 2.7180827822594438 }, "009380": { "activation_energy_pred": 76.92854688400985, "activation_energy_ref": 43.31885673693614, "activation_energy_abs_error": 33.60969014707371, "enthalpy_of_reaction_pred": 12.611237194098067, "enthalpy_of_reaction_ref": 11.587743451906135, "enthalpy_of_reaction_abs_error": 1.0234937421919312 }, "005129": { "activation_energy_pred": 105.16871017223457, "activation_energy_ref": 104.94982598986826, "activation_energy_abs_error": 0.2188841823663097, "enthalpy_of_reaction_pred": 95.73280234306003, "enthalpy_of_reaction_ref": 79.9914330036554, "enthalpy_of_reaction_abs_error": 15.741369339404628 }, "001589": { "activation_energy_pred": 110.32580538195907, "activation_energy_ref": 74.00573311315384, "activation_energy_abs_error": 36.320072268805234, "enthalpy_of_reaction_pred": 49.17256502376404, "enthalpy_of_reaction_ref": 50.673734684532974, "enthalpy_of_reaction_abs_error": 1.5011696607689373 }, "005915": { "activation_energy_pred": 104.31294764834456, "activation_energy_ref": 104.6866566837125, "activation_energy_abs_error": 0.37370903536793776, "enthalpy_of_reaction_pred": 50.26478824505466, "enthalpy_of_reaction_ref": 47.69047424456221, "enthalpy_of_reaction_abs_error": 2.57431400049245 }, "008636": { "activation_energy_pred": 102.98426372968243, "activation_energy_ref": 73.77171682927292, "activation_energy_abs_error": 29.212546900409507, "enthalpy_of_reaction_pred": 51.14307083535823, "enthalpy_of_reaction_ref": 45.57509570824914, "enthalpy_of_reaction_abs_error": 5.567975127109094 }, "008404": { "activation_energy_pred": 108.14135893940693, "activation_energy_ref": 92.78116917761508, "activation_energy_abs_error": 15.360189761791844, "enthalpy_of_reaction_pred": -1.3512039850756992, "enthalpy_of_reaction_ref": 0.48003337215050124, "enthalpy_of_reaction_abs_error": 1.8312373572262004 }, "002902": { "activation_energy_pred": 120.59495566861005, "activation_energy_ref": 126.06925232382491, "activation_energy_abs_error": 5.474296655214857, "enthalpy_of_reaction_pred": 41.2117215450271, "enthalpy_of_reaction_ref": 43.95698709922726, "enthalpy_of_reaction_abs_error": 2.7452655542001594 }, "011529": { "activation_energy_pred": 97.75960832068813, "activation_energy_ref": 80.43404453594121, "activation_energy_abs_error": 17.32556378474692, "enthalpy_of_reaction_pred": 51.99883335924824, "enthalpy_of_reaction_ref": 20.480071637954097, "enthalpy_of_reaction_abs_error": 31.51876172129414 }, "000669": { "activation_energy_pred": 83.39180594598292, "activation_energy_ref": 78.52873175375862, "activation_energy_abs_error": 4.863074192224303, "enthalpy_of_reaction_pred": 4.74047398098628, "enthalpy_of_reaction_ref": 5.521130233770236, "enthalpy_of_reaction_abs_error": 0.780656252783956 }, "004833": { "activation_energy_pred": 68.58486227612593, "activation_energy_ref": 64.2477746529039, "activation_energy_abs_error": 4.337087623222033, "enthalpy_of_reaction_pred": 40.907700648356695, "enthalpy_of_reaction_ref": 29.744196350016864, "enthalpy_of_reaction_abs_error": 11.16350429833983 }, "009710": { "activation_energy_pred": 104.76334897670313, "activation_energy_ref": 72.11013800502406, "activation_energy_abs_error": 32.65321097167907, "enthalpy_of_reaction_pred": 79.59717475457, "enthalpy_of_reaction_ref": 64.14442842704011, "enthalpy_of_reaction_abs_error": 15.452746327529894 }, "006758": { "activation_energy_pred": 151.1546857978683, "activation_energy_ref": 77.62184110161616, "activation_energy_abs_error": 73.53284469625214, "enthalpy_of_reaction_pred": 54.45352059879224, "enthalpy_of_reaction_ref": 49.897018232470145, "enthalpy_of_reaction_abs_error": 4.556502366322093 }, "009522": { "activation_energy_pred": 107.08291581776575, "activation_energy_ref": 91.37729869579198, "activation_energy_abs_error": 15.705617121973773, "enthalpy_of_reaction_pred": 108.45663986928412, "enthalpy_of_reaction_ref": 66.69997327958117, "enthalpy_of_reaction_abs_error": 41.756666589702945 }, "003018": { "activation_energy_pred": 95.78910250912304, "activation_energy_ref": 76.18209377088351, "activation_energy_abs_error": 19.60700873823953, "enthalpy_of_reaction_pred": -11.744214637001278, "enthalpy_of_reaction_ref": -12.625366850348655, "enthalpy_of_reaction_abs_error": 0.8811522133473773 }, "003824": { "activation_energy_pred": 126.72041373429238, "activation_energy_ref": 104.42795549586299, "activation_energy_abs_error": 22.29245823842939, "enthalpy_of_reaction_pred": 25.425154985976405, "enthalpy_of_reaction_ref": 20.88295466839918, "enthalpy_of_reaction_abs_error": 4.542200317577226 }, "010857": { "activation_energy_pred": 108.32151947074453, "activation_energy_ref": 61.75873613849399, "activation_energy_abs_error": 46.56278333225055, "enthalpy_of_reaction_pred": 67.51515912127797, "enthalpy_of_reaction_ref": 31.05100084617152, "enthalpy_of_reaction_abs_error": 36.464158275106456 }, "008094": { "activation_energy_pred": 94.04379736172268, "activation_energy_ref": 59.90272576987627, "activation_energy_abs_error": 34.14107159184641, "enthalpy_of_reaction_pred": -21.07878216728568, "enthalpy_of_reaction_ref": -21.75959723154665, "enthalpy_of_reaction_abs_error": 0.6808150642609689 }, "009146": { "activation_energy_pred": 71.68137140860199, "activation_energy_ref": 72.01006078976206, "activation_energy_abs_error": 0.32868938116007484, "enthalpy_of_reaction_pred": 15.696486293367343, "enthalpy_of_reaction_ref": 12.494568090129178, "enthalpy_of_reaction_abs_error": 3.201918203238165 }, "006932": { "activation_energy_pred": 101.97086074086837, "activation_energy_ref": 58.179894932341995, "activation_energy_abs_error": 43.79096580852638, "enthalpy_of_reaction_pred": 84.15748820421868, "enthalpy_of_reaction_ref": 52.04152563191019, "enthalpy_of_reaction_abs_error": 32.11596257230849 }, "004659": { "activation_energy_pred": 93.95371709603933, "activation_energy_ref": 96.67925870360341, "activation_energy_abs_error": 2.7255416075640824, "enthalpy_of_reaction_pred": 34.03908039085218, "enthalpy_of_reaction_ref": 29.610126759507693, "enthalpy_of_reaction_abs_error": 4.428953631344484 }, "001925": { "activation_energy_pred": 108.53546010173159, "activation_energy_ref": 78.68261432769941, "activation_energy_abs_error": 29.852845774032176, "enthalpy_of_reaction_pred": 83.76338704189402, "enthalpy_of_reaction_ref": 62.25520028086612, "enthalpy_of_reaction_abs_error": 21.5081867610279 }, "001119": { "activation_energy_pred": 67.74035978547181, "activation_energy_ref": 72.99728357035201, "activation_energy_abs_error": 5.2569237848802, "enthalpy_of_reaction_pred": -4.278812619420933, "enthalpy_of_reaction_ref": -4.892906676890561, "enthalpy_of_reaction_abs_error": 0.6140940574696288 }, "009374": { "activation_energy_pred": 109.6952435222338, "activation_energy_ref": 109.63076511974214, "activation_energy_abs_error": 0.06447840249165893, "enthalpy_of_reaction_pred": 22.204785488167545, "enthalpy_of_reaction_ref": 22.906834608322242, "enthalpy_of_reaction_abs_error": 0.7020491201546974 }, "010259": { "activation_energy_pred": 67.40255878918106, "activation_energy_ref": 55.98061442913604, "activation_energy_abs_error": 11.421944360045018, "enthalpy_of_reaction_pred": 27.722201760596363, "enthalpy_of_reaction_ref": 29.135959973180434, "enthalpy_of_reaction_abs_error": 1.4137582125840709 }, "009728": { "activation_energy_pred": 93.95371709603933, "activation_energy_ref": 87.83731588692171, "activation_energy_abs_error": 6.116401209117612, "enthalpy_of_reaction_pred": 63.799348162312526, "enthalpy_of_reaction_ref": 58.35522621855489, "enthalpy_of_reaction_abs_error": 5.4441219437576365 }, "003212": { "activation_energy_pred": 106.9928355521115, "activation_energy_ref": 103.81343762393226, "activation_energy_abs_error": 3.1793979281792417, "enthalpy_of_reaction_pred": 66.23151533547207, "enthalpy_of_reaction_ref": 66.63111553800991, "enthalpy_of_reaction_abs_error": 0.39960020253784023 }, "006760": { "activation_energy_pred": 89.92262520722579, "activation_energy_ref": 64.84735183848534, "activation_energy_abs_error": 25.075273368740454, "enthalpy_of_reaction_pred": 9.66110849333927, "enthalpy_of_reaction_ref": 7.66877223123447, "enthalpy_of_reaction_abs_error": 1.9923362621048 }, "010605": { "activation_energy_pred": 123.83784523277427, "activation_energy_ref": 88.15410179685568, "activation_energy_abs_error": 35.683743435918586, "enthalpy_of_reaction_pred": 44.72485190621228, "enthalpy_of_reaction_ref": 31.35871554221376, "enthalpy_of_reaction_abs_error": 13.366136363998521 }, "004037": { "activation_energy_pred": 74.85670077355462, "activation_energy_ref": 66.53211299542454, "activation_energy_abs_error": 8.32458777813008, "enthalpy_of_reaction_pred": 0.5967817600758281, "enthalpy_of_reaction_ref": -2.007746169954771, "enthalpy_of_reaction_abs_error": 2.6045279300305992 }, "000497": { "activation_energy_pred": 68.7875428738771, "activation_energy_ref": 64.15739063877845, "activation_energy_abs_error": 4.630152235098649, "enthalpy_of_reaction_pred": 5.888997368310811, "enthalpy_of_reaction_ref": 7.835381700831931, "enthalpy_of_reaction_abs_error": 1.94638433252112 }, "001545": { "activation_energy_pred": 139.92843268849538, "activation_energy_ref": 144.44309313283884, "activation_energy_abs_error": 4.514660444343463, "enthalpy_of_reaction_pred": 127.32845552760409, "enthalpy_of_reaction_ref": 114.43652654718608, "enthalpy_of_reaction_abs_error": 12.891928980418015 }, "004205": { "activation_energy_pred": 121.27055766110425, "activation_energy_ref": 76.49708556861151, "activation_energy_abs_error": 44.77347209249274, "enthalpy_of_reaction_pred": 52.60687515253085, "enthalpy_of_reaction_ref": 54.575544714025455, "enthalpy_of_reaction_abs_error": 1.9686695614946075 }, "001777": { "activation_energy_pred": 148.06943669859902, "activation_energy_ref": 126.06923023550189, "activation_energy_abs_error": 22.00020646309713, "enthalpy_of_reaction_pred": 39.545236630074214, "enthalpy_of_reaction_ref": 39.60692485497566, "enthalpy_of_reaction_abs_error": 0.06168822490144521 }, "003020": { "activation_energy_pred": 99.29097283713054, "activation_energy_ref": 86.75919654252357, "activation_energy_abs_error": 12.53177629460697, "enthalpy_of_reaction_pred": 18.151173532940447, "enthalpy_of_reaction_ref": 17.430952826107386, "enthalpy_of_reaction_abs_error": 0.7202207068330608 }, "006552": { "activation_energy_pred": 96.6110849333636, "activation_energy_ref": 83.83933764952235, "activation_energy_abs_error": 12.77174728384125, "enthalpy_of_reaction_pred": 68.03312064887723, "enthalpy_of_reaction_ref": 33.5738881615398, "enthalpy_of_reaction_abs_error": 34.45923248733743 }, "010437": { "activation_energy_pred": 131.47214774848544, "activation_energy_ref": 106.4569111087767, "activation_energy_abs_error": 25.015236639708746, "enthalpy_of_reaction_pred": 94.4041184243979, "enthalpy_of_reaction_ref": 50.91259728660225, "enthalpy_of_reaction_abs_error": 43.491521137795644 }, "007480": { "activation_energy_pred": 95.73280234306003, "activation_energy_ref": 74.18973883899162, "activation_energy_abs_error": 21.543063504068414, "enthalpy_of_reaction_pred": 70.28512729069917, "enthalpy_of_reaction_ref": 70.19537606005906, "enthalpy_of_reaction_abs_error": 0.08975123064010404 }, "004661": { "activation_energy_pred": 111.32794833756634, "activation_energy_ref": 75.46667055948637, "activation_energy_abs_error": 35.861277778079966, "enthalpy_of_reaction_pred": 98.19874961583992, "enthalpy_of_reaction_ref": 68.3905584772292, "enthalpy_of_reaction_abs_error": 29.80819113861071 }, "001313": { "activation_energy_pred": 163.7434029255528, "activation_energy_ref": 144.28342322746175, "activation_energy_abs_error": 19.459979698091047, "enthalpy_of_reaction_pred": 94.76443948710221, "enthalpy_of_reaction_ref": 87.22871009528171, "enthalpy_of_reaction_abs_error": 7.535729391820496 }, "003444": { "activation_energy_pred": 109.21106209428399, "activation_energy_ref": 112.90355396518135, "activation_energy_abs_error": 3.6924918708973564, "enthalpy_of_reaction_pred": 62.504444343270734, "enthalpy_of_reaction_ref": 29.232621717295842, "enthalpy_of_reaction_abs_error": 33.27182262597489 }, "002596": { "activation_energy_pred": 101.16013834982004, "activation_energy_ref": 89.09665883121488, "activation_energy_abs_error": 12.063479518605163, "enthalpy_of_reaction_pred": 18.590314828092232, "enthalpy_of_reaction_ref": 18.310653744774754, "enthalpy_of_reaction_abs_error": 0.2796610833174782 }, "010053": { "activation_energy_pred": 123.34240377158858, "activation_energy_ref": 135.56504084949847, "activation_energy_abs_error": 12.222637077909894, "enthalpy_of_reaction_pred": 94.35907829157077, "enthalpy_of_reaction_ref": 98.34503688380937, "enthalpy_of_reaction_abs_error": 3.985958592238603 }, "008890": { "activation_energy_pred": 150.95200520011713, "activation_energy_ref": 148.81455056276172, "activation_energy_abs_error": 2.137454637355404, "enthalpy_of_reaction_pred": 119.89683360964409, "enthalpy_of_reaction_ref": 123.23737979397993, "enthalpy_of_reaction_abs_error": 3.3405461843358353 }, "006136": { "activation_energy_pred": 103.90758645284222, "activation_energy_ref": 121.19839683105238, "activation_energy_abs_error": 17.290810378210153, "enthalpy_of_reaction_pred": 45.78329502788256, "enthalpy_of_reaction_ref": 40.80587183445459, "enthalpy_of_reaction_abs_error": 4.977423193427967 }, "009942": { "activation_energy_pred": 117.77994736630353, "activation_energy_ref": 80.78834189410554, "activation_energy_abs_error": 36.99160547219799, "enthalpy_of_reaction_pred": 108.74940073268954, "enthalpy_of_reaction_ref": 68.74707295175176, "enthalpy_of_reaction_abs_error": 40.002327780937776 }, "011181": { "activation_energy_pred": 123.3874439044157, "activation_energy_ref": 102.44409333958174, "activation_energy_abs_error": 20.943350564833963, "enthalpy_of_reaction_pred": 120.43731520365691, "enthalpy_of_reaction_ref": 88.52312699009781, "enthalpy_of_reaction_abs_error": 31.9141882135591 }, "003676": { "activation_energy_pred": 57.35860916675301, "activation_energy_ref": 63.498526611190755, "activation_energy_abs_error": 6.139917444437742, "enthalpy_of_reaction_pred": -0.5179615275992546, "enthalpy_of_reaction_ref": 1.2209706786379684, "enthalpy_of_reaction_abs_error": 1.738932206237223 }, "010261": { "activation_energy_pred": 97.42180732442648, "activation_energy_ref": 95.95170761700138, "activation_energy_abs_error": 1.4700997074251063, "enthalpy_of_reaction_pred": 66.68191666380153, "enthalpy_of_reaction_ref": 69.29190997796832, "enthalpy_of_reaction_abs_error": 2.609993314166786 }, "006304": { "activation_energy_pred": 158.0908662546135, "activation_energy_ref": 134.91921333080973, "activation_energy_abs_error": 23.171652923803777, "enthalpy_of_reaction_pred": 145.5697093261988, "enthalpy_of_reaction_ref": 120.93183182028588, "enthalpy_of_reaction_abs_error": 24.63787750591291 }, "005581": { "activation_energy_pred": 136.57294279217604, "activation_energy_ref": 134.31905431838823, "activation_energy_abs_error": 2.2538884737878107, "enthalpy_of_reaction_pred": 119.16493145102868, "enthalpy_of_reaction_ref": 115.42368739255471, "enthalpy_of_reaction_abs_error": 3.741244058473967 }, "004453": { "activation_energy_pred": 82.87384441838367, "activation_energy_ref": 92.47577739608823, "activation_energy_abs_error": 9.601932977704564, "enthalpy_of_reaction_pred": 30.841230959515087, "enthalpy_of_reaction_ref": 26.916134434053674, "enthalpy_of_reaction_abs_error": 3.925096525461413 }, "001121": { "activation_energy_pred": 68.12320091456058, "activation_energy_ref": 55.328053859528154, "activation_energy_abs_error": 12.79514705503243, "enthalpy_of_reaction_pred": -2.49972737240023, "enthalpy_of_reaction_ref": -1.4124257573857903, "enthalpy_of_reaction_abs_error": 1.0873016150144394 }, "005747": { "activation_energy_pred": 108.0963188065798, "activation_energy_ref": 83.87412595772184, "activation_energy_abs_error": 24.222192848857958, "enthalpy_of_reaction_pred": 75.28458203549962, "enthalpy_of_reaction_ref": 53.62936695010285, "enthalpy_of_reaction_abs_error": 21.655215085396776 }, "004695": { "activation_energy_pred": 94.49419869008125, "activation_energy_ref": 71.07025412932853, "activation_energy_abs_error": 23.423944560752716, "enthalpy_of_reaction_pred": -1.947985745180631, "enthalpy_of_reaction_ref": -1.1218349785194732, "enthalpy_of_reaction_abs_error": 0.8261507666611578 }, "000235": { "activation_energy_pred": 152.30320918516372, "activation_energy_ref": 125.8266499536694, "activation_energy_abs_error": 26.47655923149432, "enthalpy_of_reaction_pred": 76.43310542279505, "enthalpy_of_reaction_ref": 75.6776455747895, "enthalpy_of_reaction_abs_error": 0.7554598480055574 }, "008058": { "activation_energy_pred": 82.15320229297504, "activation_energy_ref": 80.27625050739152, "activation_energy_abs_error": 1.8769517855835147, "enthalpy_of_reaction_pred": 46.50393715323298, "enthalpy_of_reaction_ref": 47.14314939445467, "enthalpy_of_reaction_abs_error": 0.639212241221685 }, "002562": { "activation_energy_pred": 145.72734979112283, "activation_energy_ref": 134.40219304559287, "activation_energy_abs_error": 11.325156745529966, "enthalpy_of_reaction_pred": 33.63371919532074, "enthalpy_of_reaction_ref": 26.534003768727416, "enthalpy_of_reaction_abs_error": 7.0997154265933204 }, "011949": { "activation_energy_pred": 115.00997919691144, "activation_energy_ref": 81.26216229522834, "activation_energy_abs_error": 33.74781690168311, "enthalpy_of_reaction_pred": 96.88132573038456, "enthalpy_of_reaction_ref": 46.79889011665364, "enthalpy_of_reaction_abs_error": 50.08243561373092 }, "008864": { "activation_energy_pred": 92.62503317737719, "activation_energy_ref": 60.74265633180039, "activation_energy_abs_error": 31.8823768455768, "enthalpy_of_reaction_pred": 18.601574861299014, "enthalpy_of_reaction_ref": 19.88109999895096, "enthalpy_of_reaction_abs_error": 1.2795251376519445 }, "007010": { "activation_energy_pred": 102.75906306548859, "activation_energy_ref": 64.50801537244115, "activation_energy_abs_error": 38.25104769304744, "enthalpy_of_reaction_pred": 69.92480622799485, "enthalpy_of_reaction_ref": 35.6660395610088, "enthalpy_of_reaction_abs_error": 34.25876666698605 }, "011175": { "activation_energy_pred": 86.18429418181768, "activation_energy_ref": 57.740605058614165, "activation_energy_abs_error": 28.443689123203512, "enthalpy_of_reaction_pred": 84.65292966537527, "enthalpy_of_reaction_ref": 54.19378515772405, "enthalpy_of_reaction_abs_error": 30.459144507651217 }, "003682": { "activation_energy_pred": 103.70490585506195, "activation_energy_ref": 89.04241666328744, "activation_energy_abs_error": 14.662489191774512, "enthalpy_of_reaction_pred": 63.945728594000684, "enthalpy_of_reaction_ref": 42.29634188354248, "enthalpy_of_reaction_abs_error": 21.649386710458202 }, "002750": { "activation_energy_pred": 87.87329916318413, "activation_energy_ref": 69.94036751429667, "activation_energy_abs_error": 17.93293164888746, "enthalpy_of_reaction_pred": 1.9817658448009752, "enthalpy_of_reaction_ref": 4.941639939381275, "enthalpy_of_reaction_abs_error": 2.9598740945803 }, "007222": { "activation_energy_pred": 89.06686268333578, "activation_energy_ref": 72.03462358051911, "activation_energy_abs_error": 17.032239102816675, "enthalpy_of_reaction_pred": 83.05400494969217, "enthalpy_of_reaction_ref": 64.83913334723911, "enthalpy_of_reaction_abs_error": 18.21487160245306 }, "010295": { "activation_energy_pred": 126.60781340222456, "activation_energy_ref": 140.75999788293848, "activation_energy_abs_error": 14.152184480713913, "enthalpy_of_reaction_pred": 77.24382781388704, "enthalpy_of_reaction_ref": 102.49689989144099, "enthalpy_of_reaction_abs_error": 25.253072077553952 }, "011347": { "activation_energy_pred": 135.45819950450095, "activation_energy_ref": 115.64883684238885, "activation_energy_abs_error": 19.809362662112108, "enthalpy_of_reaction_pred": 96.59982490018592, "enthalpy_of_reaction_ref": 83.78236656848458, "enthalpy_of_reaction_abs_error": 12.817458331701346 }, "005575": { "activation_energy_pred": 150.76058463554364, "activation_energy_ref": 126.14957196480827, "activation_energy_abs_error": 24.611012670735363, "enthalpy_of_reaction_pred": 26.55115830685827, "enthalpy_of_reaction_ref": 29.519534977065632, "enthalpy_of_reaction_abs_error": 2.9683766702073626 }, "000007": { "activation_energy_pred": 107.33063654837315, "activation_energy_ref": 58.07014421961503, "activation_energy_abs_error": 49.26049232875812, "enthalpy_of_reaction_pred": 24.52435232923017, "enthalpy_of_reaction_ref": 16.46016370228608, "enthalpy_of_reaction_abs_error": 8.064188626944087 }, "002334": { "activation_energy_pred": 157.6066848266346, "activation_energy_ref": 112.86851791621302, "activation_energy_abs_error": 44.73816691042157, "enthalpy_of_reaction_pred": 80.67813794262474, "enthalpy_of_reaction_ref": 61.78142060516984, "enthalpy_of_reaction_abs_error": 18.896717337454902 }, "011723": { "activation_energy_pred": 89.96766534005292, "activation_energy_ref": 77.08891916210996, "activation_energy_abs_error": 12.878746177942958, "enthalpy_of_reaction_pred": 5.855217268690467, "enthalpy_of_reaction_ref": 5.4346166352625005, "enthalpy_of_reaction_abs_error": 0.4206006334279664 }, "006794": { "activation_energy_pred": 68.19076111383038, "activation_energy_ref": 50.87946817613556, "activation_energy_abs_error": 17.311292937694816, "enthalpy_of_reaction_pred": -17.76833240382257, "enthalpy_of_reaction_ref": -14.189423489529872, "enthalpy_of_reaction_abs_error": 3.578908914292697 }, "007646": { "activation_energy_pred": 116.33866311557358, "activation_energy_ref": 103.24666286734282, "activation_energy_abs_error": 13.092000248230761, "enthalpy_of_reaction_pred": 69.49692496604985, "enthalpy_of_reaction_ref": 65.65763213962782, "enthalpy_of_reaction_abs_error": 3.8392928264220245 }, "005111": { "activation_energy_pred": 100.77729722071672, "activation_energy_ref": 86.87713606536272, "activation_energy_abs_error": 13.900161155353999, "enthalpy_of_reaction_pred": 29.140965944941854, "enthalpy_of_reaction_ref": 24.96151007662411, "enthalpy_of_reaction_abs_error": 4.179455868317746 }, "000463": { "activation_energy_pred": 92.91779404081171, "activation_energy_ref": 77.93736264275503, "activation_energy_abs_error": 14.98043139805668, "enthalpy_of_reaction_pred": -13.286839186650468, "enthalpy_of_reaction_ref": -12.897395585983759, "enthalpy_of_reaction_abs_error": 0.38944360066670924 }, "005323": { "activation_energy_pred": 120.82015633277479, "activation_energy_ref": 104.56482108024647, "activation_energy_abs_error": 16.25533525252831, "enthalpy_of_reaction_pred": 106.00195262971101, "enthalpy_of_reaction_ref": 72.75382308103144, "enthalpy_of_reaction_abs_error": 33.24812954867957 }, "000651": { "activation_energy_pred": 81.84918139636284, "activation_energy_ref": 70.8474063842441, "activation_energy_abs_error": 11.001775012118742, "enthalpy_of_reaction_pred": -14.142601710511371, "enthalpy_of_reaction_ref": -14.103870419756277, "enthalpy_of_reaction_abs_error": 0.03873129075509496 }, "001783": { "activation_energy_pred": 97.21912672667531, "activation_energy_ref": 75.98746638081502, "activation_energy_abs_error": 21.23166034586029, "enthalpy_of_reaction_pred": 16.777449481451185, "enthalpy_of_reaction_ref": 19.200657741108444, "enthalpy_of_reaction_abs_error": 2.423208259657258 }, "002106": { "activation_energy_pred": 112.35261135958717, "activation_energy_ref": 95.27416646084748, "activation_energy_abs_error": 17.07844489873969, "enthalpy_of_reaction_pred": 84.2025283370458, "enthalpy_of_reaction_ref": 64.62673150093178, "enthalpy_of_reaction_abs_error": 19.575796836114023 }, "011511": { "activation_energy_pred": 115.70810125587741, "activation_energy_ref": 114.66009837543243, "activation_energy_abs_error": 1.048002880444983, "enthalpy_of_reaction_pred": 32.181174911384005, "enthalpy_of_reaction_ref": 38.66603046969976, "enthalpy_of_reaction_abs_error": 6.484855558315758 }, "007474": { "activation_energy_pred": 80.77947824148578, "activation_energy_ref": 67.19966300882515, "activation_energy_abs_error": 13.579815232660621, "enthalpy_of_reaction_pred": -6.778539991821162, "enthalpy_of_reaction_ref": -7.369417278794572, "enthalpy_of_reaction_abs_error": 0.5908772869734094 }, "001922": { "activation_energy_pred": 101.57675957855827, "activation_energy_ref": 61.62057405686937, "activation_energy_abs_error": 39.956185521688894, "enthalpy_of_reaction_pred": 20.786021303851157, "enthalpy_of_reaction_ref": 21.1401569871814, "enthalpy_of_reaction_abs_error": 0.3541356833302416 }, "003649": { "activation_energy_pred": 89.61860431058449, "activation_energy_ref": 66.17139508604305, "activation_energy_abs_error": 23.44720922454144, "enthalpy_of_reaction_pred": 21.720604060188634, "enthalpy_of_reaction_ref": 0.8026990456855856, "enthalpy_of_reaction_abs_error": 20.91790501450305 }, "009373": { "activation_energy_pred": 131.65230827982305, "activation_energy_ref": 118.2671615681611, "activation_energy_abs_error": 13.385146711661946, "enthalpy_of_reaction_pred": 27.92488235834753, "enthalpy_of_reaction_ref": 27.80481419718126, "enthalpy_of_reaction_abs_error": 0.12006816116627306 }, "008093": { "activation_energy_pred": 113.16333375065005, "activation_energy_ref": 67.60001065002871, "activation_energy_abs_error": 45.563323100621346, "enthalpy_of_reaction_pred": -23.938830602361122, "enthalpy_of_reaction_ref": -22.6865428975143, "enthalpy_of_reaction_abs_error": 1.2522877048468217 }, "010850": { "activation_energy_pred": 88.18858009303221, "activation_energy_ref": 93.5380386353354, "activation_energy_abs_error": 5.349458542303182, "enthalpy_of_reaction_pred": 71.63633127577486, "enthalpy_of_reaction_ref": 74.22547004290391, "enthalpy_of_reaction_abs_error": 2.589138767129043 }, "006935": { "activation_energy_pred": 182.70529884955613, "activation_energy_ref": 124.5158625295735, "activation_energy_abs_error": 58.18943631998263, "enthalpy_of_reaction_pred": 189.70903950554202, "enthalpy_of_reaction_ref": 118.07841055310564, "enthalpy_of_reaction_abs_error": 71.63062895243638 }, "009141": { "activation_energy_pred": 96.54352473412291, "activation_energy_ref": 62.74054351254017, "activation_energy_abs_error": 33.80298122158274, "enthalpy_of_reaction_pred": 85.95909351765295, "enthalpy_of_reaction_ref": 49.05485216807574, "enthalpy_of_reaction_abs_error": 36.904241349577205 }, "006109": { "activation_energy_pred": 82.37840295716887, "activation_energy_ref": 68.87796150860959, "activation_energy_abs_error": 13.500441448559286, "enthalpy_of_reaction_pred": 2.3871270403033122, "enthalpy_of_reaction_ref": 1.6684751530992799, "enthalpy_of_reaction_abs_error": 0.7186518872040324 }, "009525": { "activation_energy_pred": 138.6785690022807, "activation_energy_ref": 130.3287365908618, "activation_energy_abs_error": 8.349832411418902, "enthalpy_of_reaction_pred": 75.96018402805203, "enthalpy_of_reaction_ref": 76.1669968975475, "enthalpy_of_reaction_abs_error": 0.2068128694954794 }, "003823": { "activation_energy_pred": 143.99330467692926, "activation_energy_ref": 121.95077608211432, "activation_energy_abs_error": 22.04252859481494, "enthalpy_of_reaction_pred": 64.45243008842226, "enthalpy_of_reaction_ref": 72.85972979638609, "enthalpy_of_reaction_abs_error": 8.40729970796383 }, "010408": { "activation_energy_pred": 65.3532327451394, "activation_energy_ref": 56.64445937576238, "activation_energy_abs_error": 8.708773369377013, "enthalpy_of_reaction_pred": 23.871270403120434, "enthalpy_of_reaction_ref": 25.23194977006642, "enthalpy_of_reaction_abs_error": 1.3606793669459876 }, "001748": { "activation_energy_pred": 97.99606901808875, "activation_energy_ref": 90.98972789998516, "activation_energy_abs_error": 7.006341118103592, "enthalpy_of_reaction_pred": 90.2266461038671, "enthalpy_of_reaction_ref": 76.53959368632059, "enthalpy_of_reaction_abs_error": 13.68705241754651 }, "004008": { "activation_energy_pred": 117.32954603797407, "activation_energy_ref": 119.2880136470194, "activation_energy_abs_error": 1.9584676090453286, "enthalpy_of_reaction_pred": 85.8014530527289, "enthalpy_of_reaction_ref": 82.99519687567954, "enthalpy_of_reaction_abs_error": 2.806256177049363 }, "004834": { "activation_energy_pred": 101.88078047518502, "activation_energy_ref": 93.06870316973072, "activation_energy_abs_error": 8.812077305454295, "enthalpy_of_reaction_pred": 105.45021100246231, "enthalpy_of_reaction_ref": 84.65329019865021, "enthalpy_of_reaction_abs_error": 20.7969208038121 }, "009717": { "activation_energy_pred": 122.64428171262261, "activation_energy_ref": 85.2045575651573, "activation_energy_abs_error": 37.43972414746531, "enthalpy_of_reaction_pred": 75.03686130489223, "enthalpy_of_reaction_ref": 39.15314892551396, "enthalpy_of_reaction_abs_error": 35.88371237937827 }, "002139": { "activation_energy_pred": 101.82448030915111, "activation_energy_ref": 94.81278116357862, "activation_energy_abs_error": 7.011699145572493, "enthalpy_of_reaction_pred": 103.77246605433174, "enthalpy_of_reaction_ref": 73.87721967959078, "enthalpy_of_reaction_abs_error": 29.895246374740964 }, "008403": { "activation_energy_pred": 93.81859669755795, "activation_energy_ref": 86.1565618798486, "activation_energy_abs_error": 7.662034817709355, "enthalpy_of_reaction_pred": 88.84166201917105, "enthalpy_of_reaction_ref": 69.26089927664725, "enthalpy_of_reaction_abs_error": 19.580762742523802 }, "006599": { "activation_energy_pred": 106.15959309460595, "activation_energy_ref": 66.55265326224617, "activation_energy_abs_error": 39.606939832359785, "enthalpy_of_reaction_pred": 37.743631316610845, "enthalpy_of_reaction_ref": 34.863464636699064, "enthalpy_of_reaction_abs_error": 2.880166679911781 }, "002905": { "activation_energy_pred": 105.32635063715861, "activation_energy_ref": 88.20083650448942, "activation_energy_abs_error": 17.125514132669196, "enthalpy_of_reaction_pred": 24.603172561706742, "enthalpy_of_reaction_ref": 25.71258680630126, "enthalpy_of_reaction_abs_error": 1.109414244594518 }, "005912": { "activation_energy_pred": 106.36227369238622, "activation_energy_ref": 93.40048799884971, "activation_energy_abs_error": 12.961785693536513, "enthalpy_of_reaction_pred": 125.0539288193686, "enthalpy_of_reaction_ref": 77.62705984667991, "enthalpy_of_reaction_abs_error": 47.42686897268868 }, "008631": { "activation_energy_pred": 109.5150829909253, "activation_energy_ref": 83.88694434426725, "activation_energy_abs_error": 25.628138646658044, "enthalpy_of_reaction_pred": 70.5103279548639, "enthalpy_of_reaction_ref": 66.06009593093768, "enthalpy_of_reaction_abs_error": 4.450232023926219 }, "007679": { "activation_energy_pred": 103.70490585506195, "activation_energy_ref": 72.12288441631244, "activation_energy_abs_error": 31.582021438749507, "enthalpy_of_reaction_pred": 97.19660666026175, "enthalpy_of_reaction_ref": 66.82051514688646, "enthalpy_of_reaction_abs_error": 30.376091513375286 }, "000804": { "activation_energy_pred": 150.02868247695733, "activation_energy_ref": 134.3731106807827, "activation_energy_abs_error": 15.655571796174627, "enthalpy_of_reaction_pred": 57.246008834656095, "enthalpy_of_reaction_ref": 62.71103262156248, "enthalpy_of_reaction_abs_error": 5.465023786906386 }, "004498": { "activation_energy_pred": 98.32260998114361, "activation_energy_ref": 91.31936294448678, "activation_energy_abs_error": 7.0032470366568305, "enthalpy_of_reaction_pred": 13.500779817608418, "enthalpy_of_reaction_ref": 13.199332175019663, "enthalpy_of_reaction_abs_error": 0.3014476425887551 }, "000038": { "activation_energy_pred": 119.23249165029847, "activation_energy_ref": 113.62377837690292, "activation_energy_abs_error": 5.608713273395551, "enthalpy_of_reaction_pred": 18.51149459561566, "enthalpy_of_reaction_ref": 20.306450566044077, "enthalpy_of_reaction_abs_error": 1.7949559704284184 }, "008255": { "activation_energy_pred": 115.64054105663672, "activation_energy_ref": 109.0373725417885, "activation_energy_abs_error": 6.603168514848221, "enthalpy_of_reaction_pred": 67.67279958620202, "enthalpy_of_reaction_ref": 59.42353689993615, "enthalpy_of_reaction_abs_error": 8.249262686265865 }, "009387": { "activation_energy_pred": 89.69742454303196, "activation_energy_ref": 81.48531174691743, "activation_energy_abs_error": 8.212112796114525, "enthalpy_of_reaction_pred": 32.76669663825305, "enthalpy_of_reaction_ref": 31.2768283826299, "enthalpy_of_reaction_abs_error": 1.4898682556231506 }, "011378": { "activation_energy_pred": 82.22076249227393, "activation_energy_ref": 57.99272329584346, "activation_energy_abs_error": 24.228039196430473, "enthalpy_of_reaction_pred": 69.87976609516772, "enthalpy_of_reaction_ref": 33.06702028895961, "enthalpy_of_reaction_abs_error": 36.81274580620811 }, "008067": { "activation_energy_pred": 122.39656098204432, "activation_energy_ref": 133.04253242435516, "activation_energy_abs_error": 10.645971442310838, "enthalpy_of_reaction_pred": 94.69687928786152, "enthalpy_of_reaction_ref": 96.23227374418639, "enthalpy_of_reaction_abs_error": 1.535394456324866 }, "007813": { "activation_energy_pred": 85.48617212288082, "activation_energy_ref": 88.3773653297394, "activation_energy_abs_error": 2.8911932068585884, "enthalpy_of_reaction_pred": -4.278812619420933, "enthalpy_of_reaction_ref": -4.1157030264730565, "enthalpy_of_reaction_abs_error": 0.16310959294787608 }, "010098": { "activation_energy_pred": 77.04114721610676, "activation_energy_ref": 73.82890082433005, "activation_energy_abs_error": 3.2122463917767163, "enthalpy_of_reaction_pred": 6.373178796318825, "enthalpy_of_reaction_ref": 7.254090077825822, "enthalpy_of_reaction_abs_error": 0.8809112815069966 }, "009989": { "activation_energy_pred": 107.12795595059288, "activation_energy_ref": 89.9547763740411, "activation_energy_abs_error": 17.173179576551775, "enthalpy_of_reaction_pred": 23.488429274002556, "enthalpy_of_reaction_ref": -10.753125510556856, "enthalpy_of_reaction_abs_error": 34.24155478455941 }, "005778": { "activation_energy_pred": 85.08081092734938, "activation_energy_ref": 111.25855626235716, "activation_energy_abs_error": 26.177745335007785, "enthalpy_of_reaction_pred": -12.340996397077106, "enthalpy_of_reaction_ref": -8.878430169483181, "enthalpy_of_reaction_abs_error": 3.462566227593925 }, "001378": { "activation_energy_pred": 71.99665233845008, "activation_energy_ref": 72.69752086227527, "activation_energy_abs_error": 0.7008685238251928, "enthalpy_of_reaction_pred": 22.22730555461021, "enthalpy_of_reaction_ref": 21.52576098011923, "enthalpy_of_reaction_abs_error": 0.7015445744909812 }, "010038": { "activation_energy_pred": 98.99821197366691, "activation_energy_ref": 67.46089738962473, "activation_energy_abs_error": 31.53731458404218, "enthalpy_of_reaction_pred": 69.31676443471224, "enthalpy_of_reaction_ref": 54.184402824699646, "enthalpy_of_reaction_abs_error": 15.132361610012595 }, "009929": { "activation_energy_pred": 88.45882089002407, "activation_energy_ref": 71.00129931201809, "activation_energy_abs_error": 17.45752157800598, "enthalpy_of_reaction_pred": 8.174784109723987, "enthalpy_of_reaction_ref": 9.514855588582577, "enthalpy_of_reaction_abs_error": 1.3400714788585901 }, "010804": { "activation_energy_pred": 88.48134095646674, "activation_energy_ref": 60.39345039706677, "activation_energy_abs_error": 28.087890559399966, "enthalpy_of_reaction_pred": 68.95644337203703, "enthalpy_of_reaction_ref": 34.85683863889426, "enthalpy_of_reaction_abs_error": 34.09960473314277 }, "009115": { "activation_energy_pred": 73.82077771832701, "activation_energy_ref": 77.54657586102257, "activation_energy_abs_error": 3.7257981426955666, "enthalpy_of_reaction_pred": 29.546327140473295, "enthalpy_of_reaction_ref": 29.016010161081795, "enthalpy_of_reaction_abs_error": 0.5303169793915004 }, "006961": { "activation_energy_pred": 104.85342924238648, "activation_energy_ref": 94.55542987404624, "activation_energy_abs_error": 10.297999368340243, "enthalpy_of_reaction_pred": 45.220293367427075, "enthalpy_of_reaction_ref": 48.931361571128946, "enthalpy_of_reaction_abs_error": 3.7110682037018705 }, "009327": { "activation_energy_pred": 121.81103925514617, "activation_energy_ref": 94.67875135719078, "activation_energy_abs_error": 27.132287897955393, "enthalpy_of_reaction_pred": 82.9188845512108, "enthalpy_of_reaction_ref": 76.73411471355939, "enthalpy_of_reaction_abs_error": 6.184769837651402 }, "000098": { "activation_energy_pred": 88.31244045833591, "activation_energy_ref": 61.4461239821685, "activation_energy_abs_error": 26.866316476167412, "enthalpy_of_reaction_pred": 60.95055976041476, "enthalpy_of_reaction_ref": 51.367911555455066, "enthalpy_of_reaction_abs_error": 9.582648204959696 }, "001976": { "activation_energy_pred": 134.70377727947198, "activation_energy_ref": 121.87355552209192, "activation_energy_abs_error": 12.830221757380059, "enthalpy_of_reaction_pred": 21.619263761298498, "enthalpy_of_reaction_ref": 22.58219359786017, "enthalpy_of_reaction_abs_error": 0.9629298365616705 }, "004438": { "activation_energy_pred": 99.67381396621931, "activation_energy_ref": 61.05113006333704, "activation_energy_abs_error": 38.62268390288227, "enthalpy_of_reaction_pred": 20.977441868395545, "enthalpy_of_reaction_ref": 20.5825995914347, "enthalpy_of_reaction_abs_error": 0.3948422769608442 }, "009743": { "activation_energy_pred": 101.77944017632399, "activation_energy_ref": 93.86955526683596, "activation_energy_abs_error": 7.909884909488028, "enthalpy_of_reaction_pred": 54.813841661496554, "enthalpy_of_reaction_ref": 55.556446403614245, "enthalpy_of_reaction_abs_error": 0.7426047421176918 }, "003279": { "activation_energy_pred": 58.43957235477865, "activation_energy_ref": 43.73394488892518, "activation_energy_abs_error": 14.705627465853468, "enthalpy_of_reaction_pred": 20.29057984263636, "enthalpy_of_reaction_ref": 12.858618827682221, "enthalpy_of_reaction_abs_error": 7.43196101495414 }, "008691": { "activation_energy_pred": 120.36975500441622, "activation_energy_ref": 111.12677224955405, "activation_energy_abs_error": 9.242982754862169, "enthalpy_of_reaction_pred": 101.11509821697837, "enthalpy_of_reaction_ref": 103.6318923626095, "enthalpy_of_reaction_abs_error": 2.5167941456311382 }, "004860": { "activation_energy_pred": 56.43528644359321, "activation_energy_ref": 44.797285130713135, "activation_energy_abs_error": 11.638001312880078, "enthalpy_of_reaction_pred": 9.345827563491184, "enthalpy_of_reaction_ref": 9.719704103656113, "enthalpy_of_reaction_abs_error": 0.3738765401649289 }, "006539": { "activation_energy_pred": 99.74137416546, "activation_energy_ref": 81.63500193011714, "activation_energy_abs_error": 18.10637223534286, "enthalpy_of_reaction_pred": 11.710434537380934, "enthalpy_of_reaction_ref": 12.120131067087641, "enthalpy_of_reaction_abs_error": 0.4096965297067072 }, "003877": { "activation_energy_pred": 109.2673622603179, "activation_energy_ref": 88.95089171157451, "activation_energy_abs_error": 20.316470548743382, "enthalpy_of_reaction_pred": 54.65620119657251, "enthalpy_of_reaction_ref": 18.278337384574115, "enthalpy_of_reaction_abs_error": 36.377863811998395 }, "002199": { "activation_energy_pred": 108.49041996890446, "activation_energy_ref": 98.31680485710967, "activation_energy_abs_error": 10.173615111794788, "enthalpy_of_reaction_pred": 10.595691249676747, "enthalpy_of_reaction_ref": 11.301973137859022, "enthalpy_of_reaction_abs_error": 0.706281888182275 }, "009571": { "activation_energy_pred": 159.53215050537256, "activation_energy_ref": 131.0443913532945, "activation_energy_abs_error": 28.48775915207807, "enthalpy_of_reaction_pred": 80.36285701277666, "enthalpy_of_reaction_ref": 83.23120863959775, "enthalpy_of_reaction_abs_error": 2.868351626821095 }, "011748": { "activation_energy_pred": 104.02018678491004, "activation_energy_ref": 83.21596392500214, "activation_energy_abs_error": 20.804222859907895, "enthalpy_of_reaction_pred": 75.21702183622983, "enthalpy_of_reaction_ref": 50.7851747154491, "enthalpy_of_reaction_abs_error": 24.43184712078073 }, "008665": { "activation_energy_pred": 99.51617350129527, "activation_energy_ref": 101.46591585676651, "activation_energy_abs_error": 1.949742355471244, "enthalpy_of_reaction_pred": 36.36990726512158, "enthalpy_of_reaction_ref": 38.65660019489587, "enthalpy_of_reaction_abs_error": 2.28669292977429 }, "004894": { "activation_energy_pred": 122.02497988613322, "activation_energy_ref": 89.36431206890848, "activation_energy_abs_error": 32.66066781722475, "enthalpy_of_reaction_pred": 112.44269162527053, "enthalpy_of_reaction_ref": 88.90254041404114, "enthalpy_of_reaction_abs_error": 23.540151211229386 }, "000408": { "activation_energy_pred": 154.7241163251456, "activation_energy_ref": 126.03088771383045, "activation_energy_abs_error": 28.693228611315135, "enthalpy_of_reaction_pred": 72.22185300264391, "enthalpy_of_reaction_ref": 22.974482198012993, "enthalpy_of_reaction_abs_error": 49.24737080463092 }, "005946": { "activation_energy_pred": 87.98589949528105, "activation_energy_ref": 63.32983788911952, "activation_energy_abs_error": 24.65606160616153, "enthalpy_of_reaction_pred": 51.18811096821446, "enthalpy_of_reaction_ref": 48.07379316186416, "enthalpy_of_reaction_abs_error": 3.1143178063503 }, "005348": { "activation_energy_pred": 132.7332714679069, "activation_energy_ref": 115.62413236004068, "activation_energy_abs_error": 17.109139107866213, "enthalpy_of_reaction_pred": 87.65935853219707, "enthalpy_of_reaction_ref": 84.67030267018708, "enthalpy_of_reaction_abs_error": 2.989055862009991 }, "002951": { "activation_energy_pred": 143.05872192056268, "activation_energy_ref": 110.3700078369584, "activation_energy_abs_error": 32.68871408360428, "enthalpy_of_reaction_pred": 42.9908067920187, "enthalpy_of_reaction_ref": 46.82131874773768, "enthalpy_of_reaction_abs_error": 3.8305119557189755 }, "003883": { "activation_energy_pred": 101.36281894758577, "activation_energy_ref": 70.34956190930097, "activation_energy_abs_error": 31.01325703828479, "enthalpy_of_reaction_pred": 10.87719207990449, "enthalpy_of_reaction_ref": 11.83013115110225, "enthalpy_of_reaction_abs_error": 0.9529390711977612 }, "009585": { "activation_energy_pred": 154.26245496355114, "activation_energy_ref": 150.61557968286797, "activation_energy_abs_error": 3.6468752806831617, "enthalpy_of_reaction_pred": 164.01364372257376, "enthalpy_of_reaction_ref": 139.29749197675847, "enthalpy_of_reaction_abs_error": 24.716151745815296 }, "008457": { "activation_energy_pred": 94.44915855722502, "activation_energy_ref": 93.21983091445873, "activation_energy_abs_error": 1.2293276427662931, "enthalpy_of_reaction_pred": 72.01917240486364, "enthalpy_of_reaction_ref": 62.367698731977725, "enthalpy_of_reaction_abs_error": 9.651473672885913 }, "007847": { "activation_energy_pred": 107.75851781031815, "activation_energy_ref": 102.14380107630859, "activation_energy_abs_error": 5.614716734009562, "enthalpy_of_reaction_pred": 85.28349152510054, "enthalpy_of_reaction_ref": 68.75915206945501, "enthalpy_of_reaction_abs_error": 16.52433945564553 }, "008033": { "activation_energy_pred": 70.57788815410458, "activation_energy_ref": 55.078689761227, "activation_energy_abs_error": 15.499198392877588, "enthalpy_of_reaction_pred": 33.622459162113955, "enthalpy_of_reaction_ref": 29.735707966901828, "enthalpy_of_reaction_abs_error": 3.8867511952121276 }, "011922": { "activation_energy_pred": 107.47701698006131, "activation_energy_ref": 123.95000676054042, "activation_energy_abs_error": 16.47298978047911, "enthalpy_of_reaction_pred": 38.04765221325215, "enthalpy_of_reaction_ref": 32.684669179521734, "enthalpy_of_reaction_abs_error": 5.362983033730416 }, "002509": { "activation_energy_pred": 93.86363683038508, "activation_energy_ref": 94.84171537336078, "activation_energy_abs_error": 0.9780785429757088, "enthalpy_of_reaction_pred": -19.468597418395802, "enthalpy_of_reaction_ref": -16.037703381007304, "enthalpy_of_reaction_abs_error": 3.430894037388498 }, "006995": { "activation_energy_pred": 147.97935643291567, "activation_energy_ref": 106.81422226925497, "activation_energy_abs_error": 41.165134163660696, "enthalpy_of_reaction_pred": 92.60251311096363, "enthalpy_of_reaction_ref": 91.72814268121147, "enthalpy_of_reaction_abs_error": 0.8743704297521617 }, "007249": { "activation_energy_pred": 110.93384717524168, "activation_energy_ref": 75.56606673874194, "activation_energy_abs_error": 35.36778043649974, "enthalpy_of_reaction_pred": -0.06756019924068823, "enthalpy_of_reaction_ref": 0.8784965397790074, "enthalpy_of_reaction_abs_error": 0.9460567390196957 }, "008201": { "activation_energy_pred": 62.605784642131766, "activation_energy_ref": 56.08660705052898, "activation_energy_abs_error": 6.519177591602784, "enthalpy_of_reaction_pred": -28.127562956127804, "enthalpy_of_reaction_ref": -32.66696757718455, "enthalpy_of_reaction_abs_error": 4.539404621056747 }, "001982": { "activation_energy_pred": 70.05992662650533, "activation_energy_ref": 68.62312684577773, "activation_energy_abs_error": 1.436799780727597, "enthalpy_of_reaction_pred": 51.28945126707549, "enthalpy_of_reaction_ref": 40.88238318328513, "enthalpy_of_reaction_abs_error": 10.407068083790364 }, "000850": { "activation_energy_pred": 100.77729722071672, "activation_energy_ref": 98.11017038743012, "activation_energy_abs_error": 2.667126833286602, "enthalpy_of_reaction_pred": 19.941518813197035, "enthalpy_of_reaction_ref": 23.48334561334923, "enthalpy_of_reaction_abs_error": 3.5418268001521938 }, "006506": { "activation_energy_pred": 70.91568915039534, "activation_energy_ref": 67.87851001211675, "activation_energy_abs_error": 3.0371791382785887, "enthalpy_of_reaction_pred": 30.87501105913543, "enthalpy_of_reaction_ref": 28.413269825774478, "enthalpy_of_reaction_abs_error": 2.4617412333609536 }, "010463": { "activation_energy_pred": 119.53651254693978, "activation_energy_ref": 112.84929146588547, "activation_energy_abs_error": 6.687221081054304, "enthalpy_of_reaction_pred": 21.056262100872118, "enthalpy_of_reaction_ref": 20.070558342675213, "enthalpy_of_reaction_abs_error": 0.9857037581969053 }, "003848": { "activation_energy_pred": 99.39231313599157, "activation_energy_ref": 75.12844139657682, "activation_energy_abs_error": 24.263871739414753, "enthalpy_of_reaction_pred": 51.61599223013036, "enthalpy_of_reaction_ref": 30.81189884923515, "enthalpy_of_reaction_abs_error": 20.80409338089521 }, "003074": { "activation_energy_pred": 135.63836003580946, "activation_energy_ref": 110.62259601603728, "activation_energy_abs_error": 25.015764019772178, "enthalpy_of_reaction_pred": 103.93010651922668, "enthalpy_of_reaction_ref": 55.973251044983044, "enthalpy_of_reaction_abs_error": 47.95685547424364 }, "001723": { "activation_energy_pred": 106.76763488791767, "activation_energy_ref": 87.70621391406166, "activation_energy_abs_error": 19.061420973856002, "enthalpy_of_reaction_pred": 92.51243284530938, "enthalpy_of_reaction_ref": 69.54619914689101, "enthalpy_of_reaction_abs_error": 22.966233698418364 }, "004251": { "activation_energy_pred": 92.44487264603958, "activation_energy_ref": 71.44852272508433, "activation_energy_abs_error": 20.996349920955254, "enthalpy_of_reaction_pred": 70.21756709142937, "enthalpy_of_reaction_ref": 41.65820681495825, "enthalpy_of_reaction_abs_error": 28.559360276471125 }, "005383": { "activation_energy_pred": 125.97725154247019, "activation_energy_ref": 94.85182072283351, "activation_energy_abs_error": 31.125430819636676, "enthalpy_of_reaction_pred": 21.258942698623287, "enthalpy_of_reaction_ref": 20.64187325569219, "enthalpy_of_reaction_abs_error": 0.617069442931097 }, "001511": { "activation_energy_pred": 91.97195125126746, "activation_energy_ref": 85.82956814818317, "activation_energy_abs_error": 6.142383103084285, "enthalpy_of_reaction_pred": 90.55318706692196, "enthalpy_of_reaction_ref": 64.91244646866107, "enthalpy_of_reaction_abs_error": 25.64074059826089 }, "004063": { "activation_energy_pred": 74.1360586481751, "activation_energy_ref": 74.23138381753233, "activation_energy_abs_error": 0.09532516935723834, "enthalpy_of_reaction_pred": 63.393986966781085, "enthalpy_of_reaction_ref": 65.67233462334843, "enthalpy_of_reaction_abs_error": 2.278347656567348 }, "006734": { "activation_energy_pred": 128.31933844997548, "activation_energy_ref": 114.67226026160643, "activation_energy_abs_error": 13.64707818836905, "enthalpy_of_reaction_pred": 20.89862163591897, "enthalpy_of_reaction_ref": 22.52910617282032, "enthalpy_of_reaction_abs_error": 1.6304845369013492 }, "011783": { "activation_energy_pred": 105.68667169986293, "activation_energy_ref": 88.10570782874129, "activation_energy_abs_error": 17.58096387112164, "enthalpy_of_reaction_pred": 65.66851367498748, "enthalpy_of_reaction_ref": 47.42624720846652, "enthalpy_of_reaction_abs_error": 18.24226646652096 }, "010651": { "activation_energy_pred": 137.4624854157155, "activation_energy_ref": 131.94967225549044, "activation_energy_abs_error": 5.5128131602250505, "enthalpy_of_reaction_pred": 27.96992249120376, "enthalpy_of_reaction_ref": 23.79002203224809, "enthalpy_of_reaction_abs_error": 4.179900458955672 }, "002394": { "activation_energy_pred": 107.06039575132309, "activation_energy_ref": 83.17374973266851, "activation_energy_abs_error": 23.886646018654574, "enthalpy_of_reaction_pred": 49.6229663521226, "enthalpy_of_reaction_ref": 52.46941924383282, "enthalpy_of_reaction_abs_error": 2.8464528917102143 }, "003246": { "activation_energy_pred": 145.35576869521174, "activation_energy_ref": 124.6673570535495, "activation_energy_abs_error": 20.688411641662242, "enthalpy_of_reaction_pred": 84.2700885362865, "enthalpy_of_reaction_ref": 69.93979497469263, "enthalpy_of_reaction_abs_error": 14.330293561593862 }, "001175": { "activation_energy_pred": 100.64217682220624, "activation_energy_ref": 78.03785087671713, "activation_energy_abs_error": 22.60432594548911, "enthalpy_of_reaction_pred": 25.109874056099216, "enthalpy_of_reaction_ref": 26.75575839233352, "enthalpy_of_reaction_abs_error": 1.6458843362343032 }, "001949": { "activation_energy_pred": 129.86196299959556, "activation_energy_ref": 115.71606625968707, "activation_energy_abs_error": 14.145896739908494, "enthalpy_of_reaction_pred": 61.25458065705607, "enthalpy_of_reaction_ref": 58.34913228606456, "enthalpy_of_reaction_abs_error": 2.9054483709915075 }, "004407": { "activation_energy_pred": 97.55692772293696, "activation_energy_ref": 76.66577058850089, "activation_energy_abs_error": 20.89115713443607, "enthalpy_of_reaction_pred": -8.445024906774051, "enthalpy_of_reaction_ref": -13.298868790880078, "enthalpy_of_reaction_abs_error": 4.853843884106027 }, "010235": { "activation_energy_pred": 131.35954741641763, "activation_energy_ref": 116.6366656088212, "activation_energy_abs_error": 14.722881807596423, "enthalpy_of_reaction_pred": 17.34045114190667, "enthalpy_of_reaction_ref": 18.006862237787573, "enthalpy_of_reaction_abs_error": 0.6664110958809033 }, "007282": { "activation_energy_pred": 119.96439380888478, "activation_energy_ref": 80.63110823152238, "activation_energy_abs_error": 39.3332855773624, "enthalpy_of_reaction_pred": 74.40629944519605, "enthalpy_of_reaction_ref": 35.81242032221053, "enthalpy_of_reaction_abs_error": 38.59387912298553 }, "006350": { "activation_energy_pred": 107.53331714612432, "activation_energy_ref": 78.36141489280271, "activation_energy_abs_error": 29.171902253321605, "enthalpy_of_reaction_pred": 25.785476048651617, "enthalpy_of_reaction_ref": 27.057601043197792, "enthalpy_of_reaction_abs_error": 1.272124994546175 }, "003622": { "activation_energy_pred": 82.38966299037565, "activation_energy_ref": 62.127396560536, "activation_energy_abs_error": 20.262266429839656, "enthalpy_of_reaction_pred": -10.967272345587844, "enthalpy_of_reaction_ref": -8.528398620546795, "enthalpy_of_reaction_abs_error": 2.4388737250410486 }, "009318": { "activation_energy_pred": 108.05127867375268, "activation_energy_ref": 87.11332503793528, "activation_energy_abs_error": 20.937953635817394, "enthalpy_of_reaction_pred": 77.19878768103081, "enthalpy_of_reaction_ref": 53.09659724441008, "enthalpy_of_reaction_abs_error": 24.10219043662073 }, "010007": { "activation_energy_pred": 73.57305698771961, "activation_energy_ref": 50.86878225492546, "activation_energy_abs_error": 22.704274732794147, "enthalpy_of_reaction_pred": 15.110964566498296, "enthalpy_of_reaction_ref": 16.916119662317215, "enthalpy_of_reaction_abs_error": 1.8051550958189182 }, "009916": { "activation_energy_pred": 113.70381534466287, "activation_energy_ref": 101.6900715197844, "activation_energy_abs_error": 12.013743824878475, "enthalpy_of_reaction_pred": 27.56456129567232, "enthalpy_of_reaction_ref": 24.214128248102497, "enthalpy_of_reaction_abs_error": 3.3504330475698225 }, "006162": { "activation_energy_pred": 85.15963115982595, "activation_energy_ref": 95.61360715626506, "activation_energy_abs_error": 10.453975996439112, "enthalpy_of_reaction_pred": 41.78598323868937, "enthalpy_of_reaction_ref": 41.92382761227782, "enthalpy_of_reaction_abs_error": 0.13784437358845025 }, "003410": { "activation_energy_pred": 92.14085174939828, "activation_energy_ref": 84.60119066172047, "activation_energy_abs_error": 7.539661087677814, "enthalpy_of_reaction_pred": 83.69582684262423, "enthalpy_of_reaction_ref": 69.18269101672922, "enthalpy_of_reaction_abs_error": 14.513135825895006 }, "001347": { "activation_energy_pred": 102.97300369644654, "activation_energy_ref": 78.75512618233915, "activation_energy_abs_error": 24.217877514107386, "enthalpy_of_reaction_pred": 20.425700241146842, "enthalpy_of_reaction_ref": 20.124099206121173, "enthalpy_of_reaction_abs_error": 0.30160103502566926 }, "000295": { "activation_energy_pred": 111.68826940024155, "activation_energy_ref": 75.42625405624858, "activation_energy_abs_error": 36.26201534399297, "enthalpy_of_reaction_pred": 98.36765011397074, "enthalpy_of_reaction_ref": 68.70453653336153, "enthalpy_of_reaction_abs_error": 29.663113580609206 }, "004635": { "activation_energy_pred": 114.99871916370466, "activation_energy_ref": 110.14332544434001, "activation_energy_abs_error": 4.855393719364656, "enthalpy_of_reaction_pred": 25.40263491953374, "enthalpy_of_reaction_ref": 26.51683178427629, "enthalpy_of_reaction_abs_error": 1.1141968647425529 }, "001181": { "activation_energy_pred": 134.9289779436658, "activation_energy_ref": 121.48079340328695, "activation_energy_abs_error": 13.448184540378861, "enthalpy_of_reaction_pred": 38.02513214686769, "enthalpy_of_reaction_ref": 37.952605436585145, "enthalpy_of_reaction_abs_error": 0.07252671028254554 }, "000053": { "activation_energy_pred": 97.61322788897087, "activation_energy_ref": 62.38319620746188, "activation_energy_abs_error": 35.23003168150899, "enthalpy_of_reaction_pred": 21.653043860918842, "enthalpy_of_reaction_ref": 21.652733125025406, "enthalpy_of_reaction_abs_error": 0.00031073589343577623 }, "005521": { "activation_energy_pred": 130.47000479290728, "activation_energy_ref": 83.8783613955311, "activation_energy_abs_error": 46.591643397376174, "enthalpy_of_reaction_pred": 104.80838910955936, "enthalpy_of_reaction_ref": 69.62308555818163, "enthalpy_of_reaction_abs_error": 35.18530355137773 }, "007276": { "activation_energy_pred": 115.19013972827815, "activation_energy_ref": 100.8392029661627, "activation_energy_abs_error": 14.350936762115452, "enthalpy_of_reaction_pred": 22.36242595312069, "enthalpy_of_reaction_ref": 23.87542067200411, "enthalpy_of_reaction_abs_error": 1.5129947188834194 }, "011313": { "activation_energy_pred": 91.60037015535636, "activation_energy_ref": 86.2723807345028, "activation_energy_abs_error": 5.327989420853555, "enthalpy_of_reaction_pred": 43.339867821516236, "enthalpy_of_reaction_ref": 40.08808278685319, "enthalpy_of_reaction_abs_error": 3.251785034663044 }, "002704": { "activation_energy_pred": 92.3097522475291, "activation_energy_ref": 82.24486964329844, "activation_energy_abs_error": 10.064882604230661, "enthalpy_of_reaction_pred": 80.17143644820317, "enthalpy_of_reaction_ref": 66.78091453143861, "enthalpy_of_reaction_abs_error": 13.390521916764555 }, "007044": { "activation_energy_pred": 94.8319996863429, "activation_energy_ref": 85.33397122385213, "activation_energy_abs_error": 9.498028462490765, "enthalpy_of_reaction_pred": 83.39180594598292, "enthalpy_of_reaction_ref": 76.12978295155335, "enthalpy_of_reaction_abs_error": 7.2620229944295716 }, "008830": { "activation_energy_pred": 107.6684375446348, "activation_energy_ref": 97.37869498226792, "activation_energy_abs_error": 10.289742562366882, "enthalpy_of_reaction_pred": 83.36928587956936, "enthalpy_of_reaction_ref": 77.99254243535688, "enthalpy_of_reaction_abs_error": 5.3767434442124795 }, "011121": { "activation_energy_pred": 90.64326733260532, "activation_energy_ref": 92.19654893074767, "activation_energy_abs_error": 1.5532815981423482, "enthalpy_of_reaction_pred": 38.588133807323175, "enthalpy_of_reaction_ref": 47.18768995249411, "enthalpy_of_reaction_abs_error": 8.599556145170936 }, "006196": { "activation_energy_pred": 107.0491357181163, "activation_energy_ref": 81.27369742494193, "activation_energy_abs_error": 25.775438293174375, "enthalpy_of_reaction_pred": 71.76019164104946, "enthalpy_of_reaction_ref": 48.89843545999611, "enthalpy_of_reaction_abs_error": 22.86175618105335 }, "007878": { "activation_energy_pred": 124.69360775669338, "activation_energy_ref": 112.8932762388722, "activation_energy_abs_error": 11.800331517821178, "enthalpy_of_reaction_pred": 34.21924092221889, "enthalpy_of_reaction_ref": 36.0850094864727, "enthalpy_of_reaction_abs_error": 1.8657685642538127 }, "002536": { "activation_energy_pred": 100.00035492930328, "activation_energy_ref": 86.23602252316778, "activation_energy_abs_error": 13.764332406135509, "enthalpy_of_reaction_pred": 14.638043171726167, "enthalpy_of_reaction_ref": 14.181046928657452, "enthalpy_of_reaction_abs_error": 0.45699624306871556 }, "000261": { "activation_energy_pred": 112.34135132638039, "activation_energy_ref": 77.0704912803485, "activation_energy_abs_error": 35.270860046031885, "enthalpy_of_reaction_pred": 44.09429004651611, "enthalpy_of_reaction_ref": 59.168875492410734, "enthalpy_of_reaction_abs_error": 15.074585445894627 }, "005713": { "activation_energy_pred": 121.94615965365665, "activation_energy_ref": 109.65155325288652, "activation_energy_abs_error": 12.294606400770135, "enthalpy_of_reaction_pred": -28.195123155397596, "enthalpy_of_reaction_ref": -31.04553875286365, "enthalpy_of_reaction_abs_error": 2.8504155974660534 }, "011545": { "activation_energy_pred": 54.31840020031086, "activation_energy_ref": 42.41459811042296, "activation_energy_abs_error": 11.903802089887904, "enthalpy_of_reaction_pred": -6.035377800028073, "enthalpy_of_reaction_ref": -3.965833940252196, "enthalpy_of_reaction_abs_error": 2.0695438597758766 }, "007420": { "activation_energy_pred": 89.53978407810791, "activation_energy_ref": 89.17284374966403, "activation_energy_abs_error": 0.3669403284438886, "enthalpy_of_reaction_pred": -2.3983870735100936, "enthalpy_of_reaction_ref": -2.786129036132479, "enthalpy_of_reaction_abs_error": 0.38774196262238547 }, "010497": { "activation_energy_pred": 100.77729722071672, "activation_energy_ref": 73.80435089758248, "activation_energy_abs_error": 26.972946323134238, "enthalpy_of_reaction_pred": 45.40045389876468, "enthalpy_of_reaction_ref": 49.68999207136221, "enthalpy_of_reaction_abs_error": 4.289538172597531 }, "002152": { "activation_energy_pred": 123.36492383800214, "activation_energy_ref": 100.42726353104808, "activation_energy_abs_error": 22.937660306954058, "enthalpy_of_reaction_pred": 59.700696074200096, "enthalpy_of_reaction_ref": 62.32955607204349, "enthalpy_of_reaction_abs_error": 2.628859997843392 }, "003080": { "activation_energy_pred": 95.86792274157051, "activation_energy_ref": 75.84733304099063, "activation_energy_abs_error": 20.020589700579876, "enthalpy_of_reaction_pred": 72.94249512799433, "enthalpy_of_reaction_ref": 32.74583980484749, "enthalpy_of_reaction_abs_error": 40.19665532314684 }, "008468": { "activation_energy_pred": 57.08836836970295, "activation_energy_ref": 48.90761968831066, "activation_energy_abs_error": 8.180748681392288, "enthalpy_of_reaction_pred": 14.300242175435415, "enthalpy_of_reaction_ref": 14.802031034429092, "enthalpy_of_reaction_abs_error": 0.5017888589936774 }, "000605": { "activation_energy_pred": 95.47382157927495, "activation_energy_ref": 94.60080596097396, "activation_energy_abs_error": 0.8730156183009967, "enthalpy_of_reaction_pred": -13.579600050084991, "enthalpy_of_reaction_ref": -11.588797981559765, "enthalpy_of_reaction_abs_error": 1.9908020685252268 }, "005377": { "activation_energy_pred": 130.0196034645487, "activation_energy_ref": 92.37963372375816, "activation_energy_abs_error": 37.63996974079055, "enthalpy_of_reaction_pred": 67.70657968582236, "enthalpy_of_reaction_ref": 49.52979788184166, "enthalpy_of_reaction_abs_error": 18.176781803980703 }, "000437": { "activation_energy_pred": 90.21538607066032, "activation_energy_ref": 76.06251713869278, "activation_energy_abs_error": 14.152868931967532, "enthalpy_of_reaction_pred": 9.458427895558998, "enthalpy_of_reaction_ref": 7.782299107610015, "enthalpy_of_reaction_abs_error": 1.6761287879489828 }, "005979": { "activation_energy_pred": 100.77729722071672, "activation_energy_ref": 85.75510856695473, "activation_energy_abs_error": 15.022188653761987, "enthalpy_of_reaction_pred": 94.9558600516466, "enthalpy_of_reaction_ref": 78.45046475896379, "enthalpy_of_reaction_abs_error": 16.505395292682806 }, "004097": { "activation_energy_pred": 105.23627037150436, "activation_energy_ref": 62.54023804044118, "activation_energy_abs_error": 42.69603233106318, "enthalpy_of_reaction_pred": 74.9355210060312, "enthalpy_of_reaction_ref": 56.438754059316125, "enthalpy_of_reaction_abs_error": 18.49676694671507 }, "005145": { "activation_energy_pred": 98.27756984831649, "activation_energy_ref": 71.89464623949607, "activation_energy_abs_error": 26.38292360882042, "enthalpy_of_reaction_pred": 3.8959714903030545, "enthalpy_of_reaction_ref": 9.156816705333767, "enthalpy_of_reaction_abs_error": 5.260845215030713 }, "011777": { "activation_energy_pred": 87.13013697139104, "activation_energy_ref": 90.04468944229302, "activation_energy_abs_error": 2.914552470901981, "enthalpy_of_reaction_pred": 39.83799749350874, "enthalpy_of_reaction_ref": 44.27403279815917, "enthalpy_of_reaction_abs_error": 4.4360353046504315 }, "007612": { "activation_energy_pred": 134.1295155858097, "activation_energy_ref": 90.20814272758435, "activation_energy_abs_error": 43.92137285822537, "enthalpy_of_reaction_pred": 89.44970381242456, "enthalpy_of_reaction_ref": 45.951454416208435, "enthalpy_of_reaction_abs_error": 43.498249396216124 }, "002360": { "activation_energy_pred": 99.38105310278479, "activation_energy_ref": 77.73268342972733, "activation_energy_abs_error": 21.64836967305746, "enthalpy_of_reaction_pred": 84.24756846987293, "enthalpy_of_reaction_ref": 49.65660624674638, "enthalpy_of_reaction_abs_error": 34.59096222312655 }, "009788": { "activation_energy_pred": 98.99821197366691, "activation_energy_ref": 68.04048174759373, "activation_energy_abs_error": 30.95773022607318, "enthalpy_of_reaction_pred": 30.28948933223728, "enthalpy_of_reaction_ref": 30.084149846137734, "enthalpy_of_reaction_abs_error": 0.20533948609954678 }, "008206": { "activation_energy_pred": 89.15694294899004, "activation_energy_ref": 73.7718039903848, "activation_energy_abs_error": 15.38513895860524, "enthalpy_of_reaction_pred": 82.06312202732079, "enthalpy_of_reaction_ref": 67.72448580933269, "enthalpy_of_reaction_abs_error": 14.338636217988096 }, "005519": { "activation_energy_pred": 131.58474808061146, "activation_energy_ref": 94.2108079585596, "activation_energy_abs_error": 37.37394012205186, "enthalpy_of_reaction_pred": 85.68885272063198, "enthalpy_of_reaction_ref": 57.896324289933546, "enthalpy_of_reaction_abs_error": 27.79252843069844 }, "001985": { "activation_energy_pred": 105.45021100246231, "activation_energy_ref": 94.30223439136171, "activation_energy_abs_error": 11.147976611100603, "enthalpy_of_reaction_pred": 100.90115758599131, "enthalpy_of_reaction_ref": 84.22690311152837, "enthalpy_of_reaction_abs_error": 16.67425447446294 }, "000857": { "activation_energy_pred": 89.70868457623874, "activation_energy_ref": 82.08507856589858, "activation_energy_abs_error": 7.623606010340154, "enthalpy_of_reaction_pred": 71.42239064478781, "enthalpy_of_reaction_ref": 56.539892455824884, "enthalpy_of_reaction_abs_error": 14.882498188962927 }, "000259": { "activation_energy_pred": 88.44756085681729, "activation_energy_ref": 82.79424086451763, "activation_energy_abs_error": 5.653319992299657, "enthalpy_of_reaction_pred": 78.43739133400959, "enthalpy_of_reaction_ref": 70.67733801979921, "enthalpy_of_reaction_abs_error": 7.760053314210381 }, "008808": { "activation_energy_pred": 113.02821335213957, "activation_energy_ref": 95.78530691977357, "activation_energy_abs_error": 17.242906432366, "enthalpy_of_reaction_pred": -12.994078323215945, "enthalpy_of_reaction_ref": -16.47173485107487, "enthalpy_of_reaction_abs_error": 3.477656527858926 }, "011119": { "activation_energy_pred": 53.54145790889743, "activation_energy_ref": 53.92150673613651, "activation_energy_abs_error": 0.3800488272390794, "enthalpy_of_reaction_pred": -18.669135060539702, "enthalpy_of_reaction_ref": -14.548089066520333, "enthalpy_of_reaction_abs_error": 4.121045994019369 }, "008034": { "activation_energy_pred": 93.81859669752885, "activation_energy_ref": 86.88181389734382, "activation_energy_abs_error": 6.9367828001850285, "enthalpy_of_reaction_pred": 91.72423052066006, "enthalpy_of_reaction_ref": 72.36905511893565, "enthalpy_of_reaction_abs_error": 19.35517540172441 }, "007840": { "activation_energy_pred": 131.40458754924475, "activation_energy_ref": 118.32455835168366, "activation_energy_abs_error": 13.080029197561089, "enthalpy_of_reaction_pred": 29.118445878499188, "enthalpy_of_reaction_ref": 30.83771138775046, "enthalpy_of_reaction_abs_error": 1.7192655092512723 }, "006992": { "activation_energy_pred": 108.02875860731001, "activation_energy_ref": 97.90215715399245, "activation_energy_abs_error": 10.126601453317562, "enthalpy_of_reaction_pred": 66.11891500334605, "enthalpy_of_reaction_ref": 55.92801395137212, "enthalpy_of_reaction_abs_error": 10.190901051973924 }, "011925": { "activation_energy_pred": 111.68826940024155, "activation_energy_ref": 102.25362276038504, "activation_energy_abs_error": 9.43464663985651, "enthalpy_of_reaction_pred": -7.093820921698352, "enthalpy_of_reaction_ref": -6.623538774700137, "enthalpy_of_reaction_abs_error": 0.47028214699821547 }, "002956": { "activation_energy_pred": 92.26471211470198, "activation_energy_ref": 88.81651715142652, "activation_energy_abs_error": 3.448194963275455, "enthalpy_of_reaction_pred": 44.00420978083275, "enthalpy_of_reaction_ref": 42.486588504660176, "enthalpy_of_reaction_abs_error": 1.5176212761725765 }, "003884": { "activation_energy_pred": 64.27226955708466, "activation_energy_ref": 48.05000139202457, "activation_energy_abs_error": 16.222268165060086, "enthalpy_of_reaction_pred": 13.219278987380676, "enthalpy_of_reaction_ref": 12.73155337217031, "enthalpy_of_reaction_abs_error": 0.4877256152103655 }, "007418": { "activation_energy_pred": 141.13325624185381, "activation_energy_ref": 120.06641860154923, "activation_energy_abs_error": 21.066837640304584, "enthalpy_of_reaction_pred": 30.064288668101653, "enthalpy_of_reaction_ref": 31.119078907271614, "enthalpy_of_reaction_abs_error": 1.0547902391699608 }, "009582": { "activation_energy_pred": 129.2877013059333, "activation_energy_ref": 123.62983317809994, "activation_energy_abs_error": 5.657868127833353, "enthalpy_of_reaction_pred": 43.58758855209453, "enthalpy_of_reaction_ref": 43.81099294664455, "enthalpy_of_reaction_abs_error": 0.22340439455001615 }, "008450": { "activation_energy_pred": 104.51562824609573, "activation_energy_ref": 91.15333316809847, "activation_energy_abs_error": 13.36229507799726, "enthalpy_of_reaction_pred": 105.59659143415047, "enthalpy_of_reaction_ref": 68.07617279092665, "enthalpy_of_reaction_abs_error": 37.52041864322382 }, "002358": { "activation_energy_pred": 71.88405200635316, "activation_energy_ref": 86.47972617237247, "activation_energy_abs_error": 14.595674166019307, "enthalpy_of_reaction_pred": 51.48087183161988, "enthalpy_of_reaction_ref": 44.01983323751483, "enthalpy_of_reaction_abs_error": 7.461038594105048 }, "008662": { "activation_energy_pred": 154.44261549488874, "activation_energy_ref": 150.0254695439944, "activation_energy_abs_error": 4.417145950894337, "enthalpy_of_reaction_pred": 112.19497089466313, "enthalpy_of_reaction_ref": 91.93784410334774, "enthalpy_of_reaction_abs_error": 20.257126791315386 }, "004893": { "activation_energy_pred": 94.55049885614426, "activation_energy_ref": 73.55015077223652, "activation_energy_abs_error": 21.00034808390774, "enthalpy_of_reaction_pred": 12.521156928443816, "enthalpy_of_reaction_ref": 15.150276126718381, "enthalpy_of_reaction_abs_error": 2.629119198274566 }, "005941": { "activation_energy_pred": 73.43793658920913, "activation_energy_ref": 80.05443846658454, "activation_energy_abs_error": 6.616501877375413, "enthalpy_of_reaction_pred": 40.58115968530183, "enthalpy_of_reaction_ref": 43.185244161548326, "enthalpy_of_reaction_abs_error": 2.6040844762464985 }, "004269": { "activation_energy_pred": 93.68347629901837, "activation_energy_ref": 104.89484549430199, "activation_energy_abs_error": 11.211369195283623, "enthalpy_of_reaction_pred": 82.26580262507196, "enthalpy_of_reaction_ref": 37.82774253925891, "enthalpy_of_reaction_abs_error": 44.43806008581305 }, "011589": { "activation_energy_pred": 84.4502490676241, "activation_energy_ref": 74.7039177614788, "activation_energy_abs_error": 9.746331306145294, "enthalpy_of_reaction_pred": 40.46855935320491, "enthalpy_of_reaction_ref": 45.80566753001767, "enthalpy_of_reaction_abs_error": 5.337108176812762 }, "003870": { "activation_energy_pred": 91.72423052066006, "activation_energy_ref": 73.38144717810792, "activation_energy_abs_error": 18.34278334255214, "enthalpy_of_reaction_pred": 55.00526222604094, "enthalpy_of_reaction_ref": 30.792224608099787, "enthalpy_of_reaction_abs_error": 24.213037617941154 }, "009576": { "activation_energy_pred": 96.99392606248148, "activation_energy_ref": 85.25093942429521, "activation_energy_abs_error": 11.742986638186267, "enthalpy_of_reaction_pred": 75.1156815373688, "enthalpy_of_reaction_ref": 65.7182957373152, "enthalpy_of_reaction_abs_error": 9.397385800053598 }, "010669": { "activation_energy_pred": 100.07917516175075, "activation_energy_ref": 92.08648051004275, "activation_energy_abs_error": 7.992694651708007, "enthalpy_of_reaction_pred": 20.53830057324376, "enthalpy_of_reaction_ref": 16.67357301505399, "enthalpy_of_reaction_abs_error": 3.86472755818977 }, "009744": { "activation_energy_pred": 154.6565561258758, "activation_energy_ref": 101.46912989736302, "activation_energy_abs_error": 53.18742622851278, "enthalpy_of_reaction_pred": 45.569354396895505, "enthalpy_of_reaction_ref": 42.840214302181266, "enthalpy_of_reaction_abs_error": 2.7291400947142392 }, "008696": { "activation_energy_pred": 100.12421529460698, "activation_energy_ref": 87.08054388145683, "activation_energy_abs_error": 13.04367141315015, "enthalpy_of_reaction_pred": 54.83636172793922, "enthalpy_of_reaction_ref": 41.43567094198079, "enthalpy_of_reaction_abs_error": 13.400690785958432 }, "004867": { "activation_energy_pred": 76.07278436011984, "activation_energy_ref": 63.63206903106766, "activation_energy_abs_error": 12.440715329052182, "enthalpy_of_reaction_pred": -0.09008026565425098, "enthalpy_of_reaction_ref": 0.07765247477800585, "enthalpy_of_reaction_abs_error": 0.16773274043225683 }, "001529": { "activation_energy_pred": 92.67007331020432, "activation_energy_ref": 86.38219300590572, "activation_energy_abs_error": 6.2878803042985965, "enthalpy_of_reaction_pred": 73.52801685486338, "enthalpy_of_reaction_ref": 46.41118986567017, "enthalpy_of_reaction_abs_error": 27.116826989193214 }, "005189": { "activation_energy_pred": 127.0131745977269, "activation_energy_ref": 103.2958125450532, "activation_energy_abs_error": 23.717362052673707, "enthalpy_of_reaction_pred": 57.26852890106966, "enthalpy_of_reaction_ref": 59.587242569512455, "enthalpy_of_reaction_abs_error": 2.318713668442797 }, "006368": { "activation_energy_pred": 141.33593683960498, "activation_energy_ref": 112.43396159721306, "activation_energy_abs_error": 28.901975242391927, "enthalpy_of_reaction_pred": 69.73338566345046, "enthalpy_of_reaction_ref": 70.89038827156764, "enthalpy_of_reaction_abs_error": 1.1570026081171818 }, "009320": { "activation_energy_pred": 106.22715329387574, "activation_energy_ref": 107.45819254827802, "activation_energy_abs_error": 1.2310392544022761, "enthalpy_of_reaction_pred": 0.42788126194500364, "enthalpy_of_reaction_ref": 2.404413531010505, "enthalpy_of_reaction_abs_error": 1.9765322690655012 }, "001971": { "activation_energy_pred": 138.52092853732756, "activation_energy_ref": 110.46695057980833, "activation_energy_abs_error": 28.053977957519237, "enthalpy_of_reaction_pred": 103.41214499162743, "enthalpy_of_reaction_ref": 58.579750794451684, "enthalpy_of_reaction_abs_error": 44.832394197175745 }, "007088": { "activation_energy_pred": 108.97460139688337, "activation_energy_ref": 93.13890553862439, "activation_energy_abs_error": 15.835695858258987, "enthalpy_of_reaction_pred": 38.0814323129016, "enthalpy_of_reaction_ref": 36.882206152775325, "enthalpy_of_reaction_abs_error": 1.1992261601262726 }, "010803": { "activation_energy_pred": 96.81376553114387, "activation_energy_ref": 113.5873583558714, "activation_energy_abs_error": 16.77359282472753, "enthalpy_of_reaction_pred": 46.3688167547225, "enthalpy_of_reaction_ref": 44.05857228246168, "enthalpy_of_reaction_abs_error": 2.3102444722608197 }, "003428": { "activation_energy_pred": 75.17198170340271, "activation_energy_ref": 48.12929116442683, "activation_energy_abs_error": 27.042690538975876, "enthalpy_of_reaction_pred": 58.50713255404844, "enthalpy_of_reaction_ref": 21.236374078085646, "enthalpy_of_reaction_abs_error": 37.27075847596279 }, "006966": { "activation_energy_pred": 77.71674920865917, "activation_energy_ref": 98.64628898559022, "activation_energy_abs_error": 20.92953977693105, "enthalpy_of_reaction_pred": 77.28886794671416, "enthalpy_of_reaction_ref": 69.63311968525522, "enthalpy_of_reaction_abs_error": 7.655748261458939 }, "009112": { "activation_energy_pred": 126.11237194100977, "activation_energy_ref": 95.3585906411463, "activation_energy_abs_error": 30.753781299863476, "enthalpy_of_reaction_pred": 88.39126069081249, "enthalpy_of_reaction_ref": 84.31657107450883, "enthalpy_of_reaction_abs_error": 4.074689616303658 }, "000430": { "activation_energy_pred": 121.83355932158884, "activation_energy_ref": 89.43450991969439, "activation_energy_abs_error": 32.399049401894445, "enthalpy_of_reaction_pred": 92.11833168298472, "enthalpy_of_reaction_ref": 77.16768345813034, "enthalpy_of_reaction_abs_error": 14.950648224854376 }, "004090": { "activation_energy_pred": 91.34138939154218, "activation_energy_ref": 93.83162313629873, "activation_energy_abs_error": 2.4902337447565515, "enthalpy_of_reaction_pred": -27.677161627769237, "enthalpy_of_reaction_ref": -28.57274037139723, "enthalpy_of_reaction_abs_error": 0.8955787436279934 }, "005142": { "activation_energy_pred": 89.82128490833566, "activation_energy_ref": 50.431610413827, "activation_energy_abs_error": 39.389674494508654, "enthalpy_of_reaction_pred": 44.56721144128824, "enthalpy_of_reaction_ref": 36.07366681389976, "enthalpy_of_reaction_abs_error": 8.493544627388474 }, "011770": { "activation_energy_pred": 72.69477439741604, "activation_energy_ref": 65.9749907774385, "activation_energy_abs_error": 6.719783619977534, "enthalpy_of_reaction_pred": 38.757034305454, "enthalpy_of_reaction_ref": 41.81232884651399, "enthalpy_of_reaction_abs_error": 3.055294541059993 }, "007615": { "activation_energy_pred": 105.25879043788882, "activation_energy_ref": 79.52736704875133, "activation_energy_abs_error": 25.73142338913749, "enthalpy_of_reaction_pred": 98.75049124308862, "enthalpy_of_reaction_ref": 63.51711180966231, "enthalpy_of_reaction_abs_error": 35.23337943342631 }, "002367": { "activation_energy_pred": 95.72154230985325, "activation_energy_ref": 82.68402962261462, "activation_energy_abs_error": 13.037512687238632, "enthalpy_of_reaction_pred": 53.2824771450687, "enthalpy_of_reaction_ref": 66.7521558360313, "enthalpy_of_reaction_abs_error": 13.46967869096261 }, "011542": { "activation_energy_pred": 88.18858009303221, "activation_energy_ref": 78.21259826541063, "activation_energy_abs_error": 9.975981827621581, "enthalpy_of_reaction_pred": -5.5624564052559435, "enthalpy_of_reaction_ref": -4.386925537924981, "enthalpy_of_reaction_abs_error": 1.1755308673309628 }, "002969": { "activation_energy_pred": 102.43252210243372, "activation_energy_ref": 97.02503661694936, "activation_energy_abs_error": 5.407485485484358, "enthalpy_of_reaction_pred": 17.408011341147358, "enthalpy_of_reaction_ref": 20.503199816594133, "enthalpy_of_reaction_abs_error": 3.0951884754467756 }, "010490": { "activation_energy_pred": 88.39126069081249, "activation_energy_ref": 77.00262776471209, "activation_energy_abs_error": 11.3886329261004, "enthalpy_of_reaction_pred": 8.580145305284532, "enthalpy_of_reaction_ref": 7.917176742048468, "enthalpy_of_reaction_abs_error": 0.6629685632360633 }, "007427": { "activation_energy_pred": 146.43673188329558, "activation_energy_ref": 163.07814435166074, "activation_energy_abs_error": 16.64141246836516, "enthalpy_of_reaction_pred": 40.89644061514991, "enthalpy_of_reaction_ref": 42.60594500656589, "enthalpy_of_reaction_abs_error": 1.709504391415976 }, "002155": { "activation_energy_pred": 102.98426372968243, "activation_energy_ref": 88.50599930787575, "activation_energy_abs_error": 14.47826442180667, "enthalpy_of_reaction_pred": 6.2830985306354705, "enthalpy_of_reaction_ref": 6.9652090738818515, "enthalpy_of_reaction_abs_error": 0.682110543246381 }, "003087": { "activation_energy_pred": 88.84166201914195, "activation_energy_ref": 86.27539108556812, "activation_energy_abs_error": 2.5662709335738327, "enthalpy_of_reaction_pred": 60.01597700404818, "enthalpy_of_reaction_ref": 56.272174647427164, "enthalpy_of_reaction_abs_error": 3.7438023566210177 }, "000602": { "activation_energy_pred": 74.10227854852565, "activation_energy_ref": 37.75870463970932, "activation_energy_abs_error": 36.343573908816325, "enthalpy_of_reaction_pred": 27.56456129567232, "enthalpy_of_reaction_ref": 29.463938518223586, "enthalpy_of_reaction_abs_error": 1.8993772225512657 }, "005370": { "activation_energy_pred": 95.99178310687421, "activation_energy_ref": 87.02434570377227, "activation_energy_abs_error": 8.96743740310194, "enthalpy_of_reaction_pred": 4.211252420180244, "enthalpy_of_reaction_ref": 3.2137799273768906, "enthalpy_of_reaction_abs_error": 0.9974724928033538 }, "008837": { "activation_energy_pred": 124.53596729174023, "activation_energy_ref": 103.93756187992403, "activation_energy_abs_error": 20.598405411816202, "enthalpy_of_reaction_pred": 68.70872264142963, "enthalpy_of_reaction_ref": 37.52430425732746, "enthalpy_of_reaction_abs_error": 31.184418384102173 }, "007043": { "activation_energy_pred": 101.36281894758577, "activation_energy_ref": 91.9139282121323, "activation_energy_abs_error": 9.44889073545346, "enthalpy_of_reaction_pred": 86.16177411540411, "enthalpy_of_reaction_ref": 81.02869288585498, "enthalpy_of_reaction_abs_error": 5.133081229549134 }, "006191": { "activation_energy_pred": 97.90598875240539, "activation_energy_ref": 80.60150264934055, "activation_energy_abs_error": 17.304486103064846, "enthalpy_of_reaction_pred": -7.10508095487603, "enthalpy_of_reaction_ref": -4.431123789632693, "enthalpy_of_reaction_abs_error": 2.673957165243337 }, "011126": { "activation_energy_pred": 99.48239340167493, "activation_energy_ref": 87.12800480576698, "activation_energy_abs_error": 12.354388595907949, "enthalpy_of_reaction_pred": 85.70011275383877, "enthalpy_of_reaction_ref": 80.77894657160505, "enthalpy_of_reaction_abs_error": 4.921166182233719 }, "002531": { "activation_energy_pred": 117.64482696782215, "activation_energy_ref": 96.4218329914147, "activation_energy_abs_error": 21.22299397640745, "enthalpy_of_reaction_pred": 19.682538049353752, "enthalpy_of_reaction_ref": 21.095726180501515, "enthalpy_of_reaction_abs_error": 1.4131881311477628 }, "000266": { "activation_energy_pred": 88.90922221841174, "activation_energy_ref": 93.80806605500402, "activation_energy_abs_error": 4.8988438365922775, "enthalpy_of_reaction_pred": 104.98854964089696, "enthalpy_of_reaction_ref": 77.60812744731084, "enthalpy_of_reaction_abs_error": 27.380422193586128 }, "005714": { "activation_energy_pred": 83.41432601239649, "activation_energy_ref": 73.5000282038236, "activation_energy_abs_error": 9.914297808572883, "enthalpy_of_reaction_pred": 74.69906030860147, "enthalpy_of_reaction_ref": 70.97514471813338, "enthalpy_of_reaction_abs_error": 3.7239155904680956 }, "001186": { "activation_energy_pred": 142.40563999445294, "activation_energy_ref": 104.82951021427289, "activation_energy_abs_error": 37.576129780180054, "enthalpy_of_reaction_pred": 3.0514689996489324, "enthalpy_of_reaction_ref": 2.435856398107717, "enthalpy_of_reaction_abs_error": 0.6156126015412156 }, "000054": { "activation_energy_pred": 110.62982627860038, "activation_energy_ref": 98.83924418847892, "activation_energy_abs_error": 11.790582090121461, "enthalpy_of_reaction_pred": 36.20100676699076, "enthalpy_of_reaction_ref": 35.860871142707765, "enthalpy_of_reaction_abs_error": 0.3401356242829934 }, "005526": { "activation_energy_pred": 103.27702459311695, "activation_energy_ref": 60.95852792885853, "activation_energy_abs_error": 42.31849666425842, "enthalpy_of_reaction_pred": 32.789216704666615, "enthalpy_of_reaction_ref": 34.26097856822889, "enthalpy_of_reaction_abs_error": 1.4717618635622784 }, "000868": { "activation_energy_pred": 108.10757883978658, "activation_energy_ref": 93.8659804710478, "activation_energy_abs_error": 14.241598368738778, "enthalpy_of_reaction_pred": 2.443427206337219, "enthalpy_of_reaction_ref": 0.6824799692840315, "enthalpy_of_reaction_abs_error": 1.7609472370531876 }, "007271": { "activation_energy_pred": 125.0539288193686, "activation_energy_ref": 102.87279116758145, "activation_energy_abs_error": 22.18113765178714, "enthalpy_of_reaction_pred": 48.215462201013, "enthalpy_of_reaction_ref": 50.33797069248976, "enthalpy_of_reaction_abs_error": 2.122508491476765 }, "011314": { "activation_energy_pred": 84.64166963219759, "activation_energy_ref": 95.34307804275886, "activation_energy_abs_error": 10.701408410561271, "enthalpy_of_reaction_pred": 42.57418556328048, "enthalpy_of_reaction_ref": 42.64451562799513, "enthalpy_of_reaction_abs_error": 0.07033006471465342 }, "008239": { "activation_energy_pred": 100.21429556026123, "activation_energy_ref": 86.43806249409681, "activation_energy_abs_error": 13.776233066164423, "enthalpy_of_reaction_pred": 15.133484632911859, "enthalpy_of_reaction_ref": 14.231170877552358, "enthalpy_of_reaction_abs_error": 0.9023137553595006 }, "002703": { "activation_energy_pred": 97.11778642778518, "activation_energy_ref": 86.40409628604539, "activation_energy_abs_error": 10.71369014173979, "enthalpy_of_reaction_pred": 84.33764873555629, "enthalpy_of_reaction_ref": 80.25750190552208, "enthalpy_of_reaction_abs_error": 4.080146830034209 }, "010000": { "activation_energy_pred": 69.63204536456033, "activation_energy_ref": 60.35961238920572, "activation_energy_abs_error": 9.272432975354604, "enthalpy_of_reaction_pred": 31.460532786004478, "enthalpy_of_reaction_ref": 33.2215299331001, "enthalpy_of_reaction_abs_error": 1.7609971470956225 }, "006165": { "activation_energy_pred": 142.1804393302882, "activation_energy_ref": 134.63592349883402, "activation_energy_abs_error": 7.544515831454191, "enthalpy_of_reaction_pred": 76.82720658514882, "enthalpy_of_reaction_ref": 86.18024634558242, "enthalpy_of_reaction_abs_error": 9.353039760433603 }, "009911": { "activation_energy_pred": 86.76981590868672, "activation_energy_ref": 59.578207437472884, "activation_energy_abs_error": 27.19160847121384, "enthalpy_of_reaction_pred": 20.245539709809236, "enthalpy_of_reaction_ref": 16.522814936179202, "enthalpy_of_reaction_abs_error": 3.722724773630034 }, "003417": { "activation_energy_pred": 153.06889144339948, "activation_energy_ref": 167.57418882587808, "activation_energy_abs_error": 14.505297382478602, "enthalpy_of_reaction_pred": 42.33772486590897, "enthalpy_of_reaction_ref": 46.70603296242189, "enthalpy_of_reaction_abs_error": 4.368308096512919 }, "006959": { "activation_energy_pred": 80.84703844075557, "activation_energy_ref": 74.25954022930819, "activation_energy_abs_error": 6.587498211447382, "enthalpy_of_reaction_pred": -9.571028227655916, "enthalpy_of_reaction_ref": -7.5703860911598895, "enthalpy_of_reaction_abs_error": 2.000642136496026 }, "001340": { "activation_energy_pred": 106.12581299501471, "activation_energy_ref": 95.0678316896956, "activation_energy_abs_error": 11.057981305319117, "enthalpy_of_reaction_pred": 18.106133400113322, "enthalpy_of_reaction_ref": 21.693134003231535, "enthalpy_of_reaction_abs_error": 3.587000603118213 }, "000292": { "activation_energy_pred": 82.82880428552744, "activation_energy_ref": 71.42414730868768, "activation_energy_abs_error": 11.40465697683976, "enthalpy_of_reaction_pred": 64.19344932460808, "enthalpy_of_reaction_ref": 51.75721044954844, "enthalpy_of_reaction_abs_error": 12.436238875059644 }, "004632": { "activation_energy_pred": 124.40084689322975, "activation_energy_ref": 95.57874793946394, "activation_energy_abs_error": 28.822098953765817, "enthalpy_of_reaction_pred": 23.66858980534016, "enthalpy_of_reaction_ref": 25.73630471827346, "enthalpy_of_reaction_abs_error": 2.0677149129332975 }, "001172": { "activation_energy_pred": 89.75372470909497, "activation_energy_ref": 55.16828982773586, "activation_energy_abs_error": 34.585434881359106, "enthalpy_of_reaction_pred": 81.45508023403818, "enthalpy_of_reaction_ref": 34.024552397138905, "enthalpy_of_reaction_abs_error": 47.43052783689927 }, "004400": { "activation_energy_pred": 77.09744738214067, "activation_energy_ref": 70.17485022597248, "activation_energy_abs_error": 6.9225971561681945, "enthalpy_of_reaction_pred": 6.587119427276775, "enthalpy_of_reaction_ref": 9.74172014722717, "enthalpy_of_reaction_abs_error": 3.1546007199503947 }, "007285": { "activation_energy_pred": 106.94779541925527, "activation_energy_ref": 112.24947243812494, "activation_energy_abs_error": 5.301677018869668, "enthalpy_of_reaction_pred": 29.028365612844937, "enthalpy_of_reaction_ref": 30.536634863121435, "enthalpy_of_reaction_abs_error": 1.5082692502764985 }, "010232": { "activation_energy_pred": 120.48235533651314, "activation_energy_ref": 99.93408854227164, "activation_energy_abs_error": 20.5482667942415, "enthalpy_of_reaction_pred": 71.52373094367795, "enthalpy_of_reaction_ref": 64.74723264286877, "enthalpy_of_reaction_abs_error": 6.77649830080918 }, "006357": { "activation_energy_pred": 76.18538469221676, "activation_energy_ref": 66.70951023101225, "activation_energy_abs_error": 9.475874461204512, "enthalpy_of_reaction_pred": 27.83480209269328, "enthalpy_of_reaction_ref": 30.221941006951965, "enthalpy_of_reaction_abs_error": 2.387138914258685 }, "003625": { "activation_energy_pred": 107.30811648193048, "activation_energy_ref": 81.16386639099801, "activation_energy_abs_error": 26.144250090932474, "enthalpy_of_reaction_pred": 72.95375516123022, "enthalpy_of_reaction_ref": 49.55436249234481, "enthalpy_of_reaction_abs_error": 23.39939266888541 }, "004858": { "activation_energy_pred": 72.08673260413343, "activation_energy_ref": 48.030521176871844, "activation_energy_abs_error": 24.056211427261587, "enthalpy_of_reaction_pred": 50.827789905510144, "enthalpy_of_reaction_ref": 14.455102833511773, "enthalpy_of_reaction_abs_error": 36.37268707199837 }, "001516": { "activation_energy_pred": 94.23521792626707, "activation_energy_ref": 86.61567659696448, "activation_energy_abs_error": 7.619541329302592, "enthalpy_of_reaction_pred": 96.21698377106804, "enthalpy_of_reaction_ref": 77.13626575420494, "enthalpy_of_reaction_abs_error": 19.080718016863102 }, "004064": { "activation_energy_pred": 93.39071543558384, "activation_energy_ref": 91.1692761752347, "activation_energy_abs_error": 2.2214392603491433, "enthalpy_of_reaction_pred": 53.6202781413449, "enthalpy_of_reaction_ref": 48.56262164376676, "enthalpy_of_reaction_abs_error": 5.057656497578137 }, "011784": { "activation_energy_pred": 100.64217682220624, "activation_energy_ref": 81.57636543901754, "activation_energy_abs_error": 19.065811383188702, "enthalpy_of_reaction_pred": -1.1710434537380934, "enthalpy_of_reaction_ref": -0.9003698249580339, "enthalpy_of_reaction_abs_error": 0.2706736287800595 }, "006733": { "activation_energy_pred": 145.77238992394996, "activation_energy_ref": 126.33611245235079, "activation_energy_abs_error": 19.43627747159917, "enthalpy_of_reaction_pred": 83.93228754002484, "enthalpy_of_reaction_ref": 72.73106312498567, "enthalpy_of_reaction_abs_error": 11.201224415039178 }, "010656": { "activation_energy_pred": 121.58583859098144, "activation_energy_ref": 95.83512050251011, "activation_energy_abs_error": 25.75071808847133, "enthalpy_of_reaction_pred": 105.73171183269005, "enthalpy_of_reaction_ref": 86.30602879528305, "enthalpy_of_reaction_abs_error": 19.425683037406998 }, "002393": { "activation_energy_pred": 132.350430338789, "activation_energy_ref": 84.01338411014876, "activation_energy_abs_error": 48.33704622864025, "enthalpy_of_reaction_pred": 82.15320229297504, "enthalpy_of_reaction_ref": 70.60605250688968, "enthalpy_of_reaction_abs_error": 11.547149786085356 }, "003241": { "activation_energy_pred": 117.02552514133276, "activation_energy_ref": 91.3210907917528, "activation_energy_abs_error": 25.70443434957997, "enthalpy_of_reaction_pred": 94.23521792626707, "enthalpy_of_reaction_ref": 88.37513346690685, "enthalpy_of_reaction_abs_error": 5.860084459360223 }, "006501": { "activation_energy_pred": 159.77987123595085, "activation_energy_ref": 134.90140737366164, "activation_energy_abs_error": 24.87846386228921, "enthalpy_of_reaction_pred": 38.55435370767373, "enthalpy_of_reaction_ref": 40.27772869321052, "enthalpy_of_reaction_abs_error": 1.7233749855367932 }, "010464": { "activation_energy_pred": 131.76490861194907, "activation_energy_ref": 131.99892835886567, "activation_energy_abs_error": 0.23401974691660143, "enthalpy_of_reaction_pred": 34.275541088252794, "enthalpy_of_reaction_ref": 34.834926950134104, "enthalpy_of_reaction_abs_error": 0.5593858618813101 }, "009549": { "activation_energy_pred": 104.60570851177908, "activation_energy_ref": 74.3377990037261, "activation_energy_abs_error": 30.26790950805298, "enthalpy_of_reaction_pred": 97.62448792220675, "enthalpy_of_reaction_ref": 72.38461277249735, "enthalpy_of_reaction_abs_error": 25.239875149709405 }, "003073": { "activation_energy_pred": 108.25395927147474, "activation_energy_ref": 85.84235660251579, "activation_energy_abs_error": 22.41160266895895, "enthalpy_of_reaction_pred": 24.209071399382083, "enthalpy_of_reaction_ref": 22.836701265565353, "enthalpy_of_reaction_abs_error": 1.3723701338167302 }, "001724": { "activation_energy_pred": 127.89145718803047, "activation_energy_ref": 101.73836778471014, "activation_energy_abs_error": 26.153089403320337, "enthalpy_of_reaction_pred": 25.830516181507846, "enthalpy_of_reaction_ref": 28.131818219990237, "enthalpy_of_reaction_abs_error": 2.3013020384823903 }, "004256": { "activation_energy_pred": 109.56012312375242, "activation_energy_ref": 84.32892453932436, "activation_energy_abs_error": 25.231198584428057, "enthalpy_of_reaction_pred": 88.57142122212099, "enthalpy_of_reaction_ref": 52.84115916842711, "enthalpy_of_reaction_abs_error": 35.73026205369388 }, "005384": { "activation_energy_pred": 59.07013421450392, "activation_energy_ref": 45.659575297671836, "activation_energy_abs_error": 13.410558916832088, "enthalpy_of_reaction_pred": 15.764046492608031, "enthalpy_of_reaction_ref": 16.84219415448024, "enthalpy_of_reaction_abs_error": 1.0781476618722081 }, "010499": { "activation_energy_pred": 100.75477715430316, "activation_energy_ref": 73.78733773587737, "activation_energy_abs_error": 26.967439418425784, "enthalpy_of_reaction_pred": 77.04114721610676, "enthalpy_of_reaction_ref": 67.40014148529735, "enthalpy_of_reaction_abs_error": 9.641005730809411 }, "002960": { "activation_energy_pred": 67.44759892200818, "activation_energy_ref": 68.86833865119843, "activation_energy_abs_error": 1.4207397291902453, "enthalpy_of_reaction_pred": 52.314114289096324, "enthalpy_of_reaction_ref": 41.85054147374467, "enthalpy_of_reaction_abs_error": 10.463572815351654 }, "008466": { "activation_energy_pred": 90.37302653558436, "activation_energy_ref": 111.16887267437414, "activation_energy_abs_error": 20.795846138789784, "enthalpy_of_reaction_pred": 43.148447256942745, "enthalpy_of_reaction_ref": 43.977578319841996, "enthalpy_of_reaction_abs_error": 0.8291310628992505 }, "005379": { "activation_energy_pred": 82.20950245903805, "activation_energy_ref": 83.22650300891837, "activation_energy_abs_error": 1.017000549880322, "enthalpy_of_reaction_pred": 3.2654096306068823, "enthalpy_of_reaction_ref": 0.04676005899091251, "enthalpy_of_reaction_abs_error": 3.2186495716159698 }, "005977": { "activation_energy_pred": 157.13376343183336, "activation_energy_ref": 137.98949263987015, "activation_energy_abs_error": 19.14427079196321, "enthalpy_of_reaction_pred": 26.67501867216197, "enthalpy_of_reaction_ref": 27.426766673044767, "enthalpy_of_reaction_abs_error": 0.7517480008827988 }, "000439": { "activation_energy_pred": 69.3392845011258, "activation_energy_ref": 98.34564475226216, "activation_energy_abs_error": 29.006360251136357, "enthalpy_of_reaction_pred": 7.994623578386381, "enthalpy_of_reaction_ref": 12.75712444508099, "enthalpy_of_reaction_abs_error": 4.762500866694609 }, "004099": { "activation_energy_pred": 128.83729997757473, "activation_energy_ref": 75.80825821566395, "activation_energy_abs_error": 53.029041761910776, "enthalpy_of_reaction_pred": 51.97631329280557, "enthalpy_of_reaction_ref": 42.3401879768935, "enthalpy_of_reaction_abs_error": 9.636125315912068 }, "011779": { "activation_energy_pred": 115.73062132229097, "activation_energy_ref": 122.91443506703945, "activation_energy_abs_error": 7.183813744748477, "enthalpy_of_reaction_pred": 28.35276362032164, "enthalpy_of_reaction_ref": 32.894827554002404, "enthalpy_of_reaction_abs_error": 4.542063933680765 }, "008654": { "activation_energy_pred": 117.73490723350551, "activation_energy_ref": 73.6199748783838, "activation_energy_abs_error": 44.11493235512171, "enthalpy_of_reaction_pred": 93.30063516992959, "enthalpy_of_reaction_ref": 65.25060359347844, "enthalpy_of_reaction_abs_error": 28.050031576451147 }, "009786": { "activation_energy_pred": 103.09686406175024, "activation_energy_ref": 88.1639538835152, "activation_energy_abs_error": 14.932910178235034, "enthalpy_of_reaction_pred": 40.22083862259751, "enthalpy_of_reaction_ref": 39.586798493372044, "enthalpy_of_reaction_abs_error": 0.6340401292254683 }, "000861": { "activation_energy_pred": 52.449234687606804, "activation_energy_ref": 80.62559700422571, "activation_energy_abs_error": 28.176362316618906, "enthalpy_of_reaction_pred": 3.4005300291173626, "enthalpy_of_reaction_ref": 2.678621230443241, "enthalpy_of_reaction_abs_error": 0.7219087986741215 }, "007278": { "activation_energy_pred": 94.94460001843981, "activation_energy_ref": 86.06789862227743, "activation_energy_abs_error": 8.876701396162389, "enthalpy_of_reaction_pred": 91.36390945798485, "enthalpy_of_reaction_ref": 64.8619741264556, "enthalpy_of_reaction_abs_error": 26.50193533152924 }, "008230": { "activation_energy_pred": 119.42391221484286, "activation_energy_ref": 110.23664783412823, "activation_energy_abs_error": 9.187264380714623, "enthalpy_of_reaction_pred": 46.098575957730645, "enthalpy_of_reaction_ref": 48.15235107002081, "enthalpy_of_reaction_abs_error": 2.053775112290168 }, "006198": { "activation_energy_pred": 92.28723218111554, "activation_energy_ref": 75.39155761542497, "activation_energy_abs_error": 16.89567456569057, "enthalpy_of_reaction_pred": 61.07442012568936, "enthalpy_of_reaction_ref": 33.43714167844155, "enthalpy_of_reaction_abs_error": 27.63727844724781 }, "002538": { "activation_energy_pred": 115.78692148832488, "activation_energy_ref": 91.22319486207562, "activation_energy_abs_error": 24.563726626249263, "enthalpy_of_reaction_pred": 34.140420689742314, "enthalpy_of_reaction_ref": 35.146533648105105, "enthalpy_of_reaction_abs_error": 1.0061129583627917 }, "011913": { "activation_energy_pred": 107.17299608342, "activation_energy_ref": 72.72556614220957, "activation_energy_abs_error": 34.44742994121043, "enthalpy_of_reaction_pred": 80.7006580090092, "enthalpy_of_reaction_ref": 62.47107350945589, "enthalpy_of_reaction_abs_error": 18.22958449955331 }, "008002": { "activation_energy_pred": 93.79607663114439, "activation_energy_ref": 88.11627144837985, "activation_energy_abs_error": 5.6798051827645395, "enthalpy_of_reaction_pred": 3.918491556745721, "enthalpy_of_reaction_ref": 3.103825713333208, "enthalpy_of_reaction_abs_error": 0.8146658434125129 }, "007876": { "activation_energy_pred": 91.5778500889719, "activation_energy_ref": 120.69515985366888, "activation_energy_abs_error": 29.117309764696984, "enthalpy_of_reaction_pred": 34.7034223501978, "enthalpy_of_reaction_ref": 34.51645824810839, "enthalpy_of_reaction_abs_error": 0.18696410208940506 }, "000895": { "activation_energy_pred": 97.42180732442648, "activation_energy_ref": 79.24156529642642, "activation_energy_abs_error": 18.180242028000066, "enthalpy_of_reaction_pred": 85.32853165795677, "enthalpy_of_reaction_ref": 77.54914118236047, "enthalpy_of_reaction_abs_error": 7.779390475596301 }, "004409": { "activation_energy_pred": 82.40092302361154, "activation_energy_ref": 78.78149971429957, "activation_energy_abs_error": 3.619423309311969, "enthalpy_of_reaction_pred": 2.860048435104545, "enthalpy_of_reaction_ref": -1.8742415261804126, "enthalpy_of_reaction_abs_error": 4.734289961284958 }, "001947": { "activation_energy_pred": 97.72582822106779, "activation_energy_ref": 87.99837045461754, "activation_energy_abs_error": 9.727457766450243, "enthalpy_of_reaction_pred": 51.4696117984131, "enthalpy_of_reaction_ref": 45.73280991768115, "enthalpy_of_reaction_abs_error": 5.736801880731946 }, "009316": { "activation_energy_pred": 69.27172430188511, "activation_energy_ref": 80.09614192892332, "activation_energy_abs_error": 10.824417627038201, "enthalpy_of_reaction_pred": -25.762955982238054, "enthalpy_of_reaction_ref": -24.752809030091157, "enthalpy_of_reaction_abs_error": 1.010146952146897 }, "009918": { "activation_energy_pred": 108.56924020135193, "activation_energy_ref": 107.95025810043444, "activation_energy_abs_error": 0.6189821009174921, "enthalpy_of_reaction_pred": 46.053535824874416, "enthalpy_of_reaction_ref": 42.46569501273916, "enthalpy_of_reaction_abs_error": 3.587840812135255 }, "010009": { "activation_energy_pred": 106.65503455582075, "activation_energy_ref": 77.54955182457343, "activation_energy_abs_error": 29.10548273124732, "enthalpy_of_reaction_pred": 18.51149459561566, "enthalpy_of_reaction_ref": 19.58686401761952, "enthalpy_of_reaction_abs_error": 1.0753694220038597 }, "006950": { "activation_energy_pred": 97.0389661953086, "activation_energy_ref": 76.65814070103806, "activation_energy_abs_error": 20.38082549427054, "enthalpy_of_reaction_pred": 79.99127591686556, "enthalpy_of_reaction_ref": 39.76954857283272, "enthalpy_of_reaction_abs_error": 40.22172734403284 }, "009124": { "activation_energy_pred": 110.01052445211099, "activation_energy_ref": 88.41259797735256, "activation_energy_abs_error": 21.597926474758424, "enthalpy_of_reaction_pred": 32.06857457928709, "enthalpy_of_reaction_ref": 30.297451227233978, "enthalpy_of_reaction_abs_error": 1.7711233520531096 }, "010835": { "activation_energy_pred": 69.7671657630708, "activation_energy_ref": 62.80463745337329, "activation_energy_abs_error": 6.962528309697518, "enthalpy_of_reaction_pred": -5.292215608234983, "enthalpy_of_reaction_ref": -8.975639415555634, "enthalpy_of_reaction_abs_error": 3.6834238073206507 }, "007882": { "activation_energy_pred": 125.80835104436846, "activation_energy_ref": 105.7187143243209, "activation_energy_abs_error": 20.089636720047565, "enthalpy_of_reaction_pred": 32.22621504421113, "enthalpy_of_reaction_ref": 30.17067116301041, "enthalpy_of_reaction_abs_error": 2.0555438812007196 }, "001349": { "activation_energy_pred": 122.85822234358056, "activation_energy_ref": 123.32207474464667, "activation_energy_abs_error": 0.4638524010661058, "enthalpy_of_reaction_pred": 87.78321889750077, "enthalpy_of_reaction_ref": 90.79497651406564, "enthalpy_of_reaction_abs_error": 3.0117576165648643 }, "003846": { "activation_energy_pred": 75.88136379557545, "activation_energy_ref": 53.62055477214744, "activation_energy_abs_error": 22.26080902342801, "enthalpy_of_reaction_pred": 41.07660114648752, "enthalpy_of_reaction_ref": 29.112960810540244, "enthalpy_of_reaction_abs_error": 11.963640335947275 }, "006508": { "activation_energy_pred": 92.91779404084082, "activation_energy_ref": 72.09820741886506, "activation_energy_abs_error": 20.81958662197576, "enthalpy_of_reaction_pred": -27.857322159106843, "enthalpy_of_reaction_ref": -28.71997975371778, "enthalpy_of_reaction_abs_error": 0.8626575946109369 }, "002994": { "activation_energy_pred": 116.77780441075447, "activation_energy_ref": 91.39631242046016, "activation_energy_abs_error": 25.381491990294307, "enthalpy_of_reaction_pred": 46.25621642265469, "enthalpy_of_reaction_ref": 47.21322977542877, "enthalpy_of_reaction_abs_error": 0.9570133527740836 }, "008492": { "activation_energy_pred": 85.82397311914247, "activation_energy_ref": 76.24996676194132, "activation_energy_abs_error": 9.574006357201142, "enthalpy_of_reaction_pred": 63.596667564532254, "enthalpy_of_reaction_ref": 44.32925996766426, "enthalpy_of_reaction_abs_error": 19.267407596867997 }, "009540": { "activation_energy_pred": 140.99813584334333, "activation_energy_ref": 135.506501810567, "activation_energy_abs_error": 5.491634032776346, "enthalpy_of_reaction_pred": 105.55155130135245, "enthalpy_of_reaction_ref": 82.81517250905745, "enthalpy_of_reaction_abs_error": 22.736378792295 }, "005983": { "activation_energy_pred": 117.65608700102894, "activation_energy_ref": 97.79421467249631, "activation_energy_abs_error": 19.861872328532627, "enthalpy_of_reaction_pred": 8.872906168689951, "enthalpy_of_reaction_ref": 7.919276827888098, "enthalpy_of_reaction_abs_error": 0.9536293408018537 }, "004851": { "activation_energy_pred": 103.34458479238674, "activation_energy_ref": 61.74729526069132, "activation_energy_abs_error": 41.597289531695424, "enthalpy_of_reaction_pred": 88.95426235123887, "enthalpy_of_reaction_ref": 55.587275942991255, "enthalpy_of_reaction_abs_error": 33.36698640824761 }, "003248": { "activation_energy_pred": 124.09682599658845, "activation_energy_ref": 105.63820147319348, "activation_energy_abs_error": 18.458624523394974, "enthalpy_of_reaction_pred": 26.179577210947173, "enthalpy_of_reaction_ref": 28.662924398173345, "enthalpy_of_reaction_abs_error": 2.4833471872261725 }, "009772": { "activation_energy_pred": 69.45188483322272, "activation_energy_ref": 64.38711500898353, "activation_energy_abs_error": 5.0647698242391925, "enthalpy_of_reaction_pred": 3.918491556745721, "enthalpy_of_reaction_ref": 5.293576230498729, "enthalpy_of_reaction_abs_error": 1.3750846737530082 }, "000250": { "activation_energy_pred": 100.68721695503336, "activation_energy_ref": 61.852761464426294, "activation_energy_abs_error": 38.83445549060707, "enthalpy_of_reaction_pred": 21.326502897863975, "enthalpy_of_reaction_ref": 21.36005587715772, "enthalpy_of_reaction_abs_error": 0.03355297929374501 }, "001382": { "activation_energy_pred": 145.10804796463344, "activation_energy_ref": 139.05874527565902, "activation_energy_abs_error": 6.0493026889744215, "enthalpy_of_reaction_pred": 80.92585867323214, "enthalpy_of_reaction_ref": 87.83679888187908, "enthalpy_of_reaction_abs_error": 6.9109402086469345 }, "005722": { "activation_energy_pred": 89.59608424415637, "activation_energy_ref": 81.63494739956514, "activation_energy_abs_error": 7.961136844591238, "enthalpy_of_reaction_pred": 56.6604871077725, "enthalpy_of_reaction_ref": 56.98641211698123, "enthalpy_of_reaction_abs_error": 0.32592500920873135 }, "011110": { "activation_energy_pred": 77.3226480463345, "activation_energy_ref": 60.67679350459366, "activation_energy_abs_error": 16.645854541740846, "enthalpy_of_reaction_pred": -27.271800432237796, "enthalpy_of_reaction_ref": -21.347541832656134, "enthalpy_of_reaction_abs_error": 5.924258599581663 }, "008801": { "activation_energy_pred": 129.80566283356166, "activation_energy_ref": 115.80426823513699, "activation_energy_abs_error": 14.001394598424667, "enthalpy_of_reaction_pred": 47.69750067341374, "enthalpy_of_reaction_ref": 49.9051538296917, "enthalpy_of_reaction_abs_error": 2.2076531562779564 }, "007075": { "activation_energy_pred": 103.54726539013791, "activation_energy_ref": 75.43101710401243, "activation_energy_abs_error": 28.116248286125483, "enthalpy_of_reaction_pred": 94.69687928783242, "enthalpy_of_reaction_ref": 69.33034468084224, "enthalpy_of_reaction_abs_error": 25.36653460699017 }, "002507": { "activation_energy_pred": 106.33975362597266, "activation_energy_ref": 87.60843846623902, "activation_energy_abs_error": 18.73131515973364, "enthalpy_of_reaction_pred": 77.67170907580294, "enthalpy_of_reaction_ref": 75.95601410116069, "enthalpy_of_reaction_abs_error": 1.715694974642247 }, "007849": { "activation_energy_pred": 76.43310542279505, "activation_energy_ref": 75.77502506418386, "activation_energy_abs_error": 0.658080358611187, "enthalpy_of_reaction_pred": 70.33016742352629, "enthalpy_of_reaction_ref": 55.337775675201556, "enthalpy_of_reaction_abs_error": 14.992391748324735 }, "011322": { "activation_energy_pred": 99.49365343488171, "activation_energy_ref": 69.80512335163075, "activation_energy_abs_error": 29.688530083250953, "enthalpy_of_reaction_pred": 63.956988627207465, "enthalpy_of_reaction_ref": 69.07163382929866, "enthalpy_of_reaction_abs_error": 5.1146452020911966 }, "006395": { "activation_energy_pred": 101.94834067442571, "activation_energy_ref": 81.6825053995999, "activation_energy_abs_error": 20.265835274825804, "enthalpy_of_reaction_pred": 30.627290328528034, "enthalpy_of_reaction_ref": 32.305417088238755, "enthalpy_of_reaction_abs_error": 1.6781267597107217 }, "007247": { "activation_energy_pred": 107.46575694688363, "activation_energy_ref": 75.36467454576632, "activation_energy_abs_error": 32.10108240111731, "enthalpy_of_reaction_pred": 15.989247156801866, "enthalpy_of_reaction_ref": 20.802324912248878, "enthalpy_of_reaction_abs_error": 4.813077755447011 }, "002735": { "activation_energy_pred": 79.56339465492056, "activation_energy_ref": 65.59053280501394, "activation_energy_abs_error": 13.972861849906622, "enthalpy_of_reaction_pred": 65.80363407349796, "enthalpy_of_reaction_ref": 44.91586697218008, "enthalpy_of_reaction_abs_error": 20.887767101317877 }, "000062": { "activation_energy_pred": 101.97086074086837, "activation_energy_ref": 62.132699329114985, "activation_energy_abs_error": 39.83816141175339, "enthalpy_of_reaction_pred": 21.529183495644247, "enthalpy_of_reaction_ref": 21.264005013508722, "enthalpy_of_reaction_abs_error": 0.265178482135525 }, "005510": { "activation_energy_pred": 138.16060747465235, "activation_energy_ref": 119.85658565341146, "activation_energy_abs_error": 18.304021821240894, "enthalpy_of_reaction_pred": 49.54414611967513, "enthalpy_of_reaction_ref": 50.98230511523434, "enthalpy_of_reaction_abs_error": 1.4381589955592062 }, "007623": { "activation_energy_pred": 91.04862852810766, "activation_energy_ref": 97.87761594963376, "activation_energy_abs_error": 6.828987421526108, "enthalpy_of_reaction_pred": 9.233227231394267, "enthalpy_of_reaction_ref": 14.32477991367341, "enthalpy_of_reaction_abs_error": 5.0915526822791435 }, "010694": { "activation_energy_pred": 126.96813446489978, "activation_energy_ref": 113.15959068512893, "activation_energy_abs_error": 13.808543779770844, "enthalpy_of_reaction_pred": 32.99189730241778, "enthalpy_of_reaction_ref": 34.95180949600763, "enthalpy_of_reaction_abs_error": 1.9599121935898438 }, "011746": { "activation_energy_pred": 200.69883191754343, "activation_energy_ref": 151.5142652724462, "activation_energy_abs_error": 49.18456664509722, "enthalpy_of_reaction_pred": 53.597758074931335, "enthalpy_of_reaction_ref": 58.863465952308616, "enthalpy_of_reaction_abs_error": 5.265707877377281 }, "003283": { "activation_energy_pred": 96.03682323970133, "activation_energy_ref": 107.96182686468819, "activation_energy_abs_error": 11.925003624986857, "enthalpy_of_reaction_pred": 11.958155267959228, "enthalpy_of_reaction_ref": 17.902053412952228, "enthalpy_of_reaction_abs_error": 5.943898144993 }, "002351": { "activation_energy_pred": 77.19878768103081, "activation_energy_ref": 69.25489300719346, "activation_energy_abs_error": 7.943894673837349, "enthalpy_of_reaction_pred": 64.8577912839246, "enthalpy_of_reaction_ref": 53.688439748540986, "enthalpy_of_reaction_abs_error": 11.169351535383612 }, "005948": { "activation_energy_pred": 100.14673536102055, "activation_energy_ref": 94.48466230742633, "activation_energy_abs_error": 5.662073053594213, "enthalpy_of_reaction_pred": 87.28777743631508, "enthalpy_of_reaction_ref": 52.36450725648319, "enthalpy_of_reaction_abs_error": 34.92327017983189 }, "000406": { "activation_energy_pred": 185.58786735104513, "activation_energy_ref": 170.46887831483036, "activation_energy_abs_error": 15.11898903621477, "enthalpy_of_reaction_pred": 153.72197336953832, "enthalpy_of_reaction_ref": 133.46597755895345, "enthalpy_of_reaction_abs_error": 20.255995810584864 }, "005174": { "activation_energy_pred": 109.6952435222629, "activation_energy_ref": 91.69021902204258, "activation_energy_abs_error": 18.005024500220316, "enthalpy_of_reaction_pred": 87.6480984989903, "enthalpy_of_reaction_ref": 66.27518144692294, "enthalpy_of_reaction_abs_error": 21.37291705206735 }, "000634": { "activation_energy_pred": 72.109252670547, "activation_energy_ref": 49.18958139655297, "activation_energy_abs_error": 22.919671273994027, "enthalpy_of_reaction_pred": 12.599977160891285, "enthalpy_of_reaction_ref": 14.149840883648722, "enthalpy_of_reaction_abs_error": 1.5498637227574363 }, "005346": { "activation_energy_pred": 89.69742454303196, "activation_energy_ref": 96.55331272492185, "activation_energy_abs_error": 6.855888181889895, "enthalpy_of_reaction_pred": 7.409101851517335, "enthalpy_of_reaction_ref": 8.120674793957733, "enthalpy_of_reaction_abs_error": 0.711572942440398 }, "004294": { "activation_energy_pred": 64.0020287600637, "activation_energy_ref": 46.568278385384474, "activation_energy_abs_error": 17.43375037467922, "enthalpy_of_reaction_pred": 13.17423885455355, "enthalpy_of_reaction_ref": 14.747303864482092, "enthalpy_of_reaction_abs_error": 1.5730650099285413 }, "007411": { "activation_energy_pred": 104.11026705056429, "activation_energy_ref": 86.87197084681247, "activation_energy_abs_error": 17.238296203751815, "enthalpy_of_reaction_pred": 10.809631880663801, "enthalpy_of_reaction_ref": 10.226230297324946, "enthalpy_of_reaction_abs_error": 0.5834015833388548 }, "011574": { "activation_energy_pred": 118.02766809694003, "activation_energy_ref": 118.27942555016489, "activation_energy_abs_error": 0.25175745322485454, "enthalpy_of_reaction_pred": 54.09319953611703, "enthalpy_of_reaction_ref": 51.58799179564812, "enthalpy_of_reaction_abs_error": 2.5052077404689044 }, "008459": { "activation_energy_pred": 100.95745775205432, "activation_energy_ref": 96.40531976643251, "activation_energy_abs_error": 4.552137985621812, "enthalpy_of_reaction_pred": 27.04659976804396, "enthalpy_of_reaction_ref": 25.18125215198961, "enthalpy_of_reaction_abs_error": 1.8653476160543505 }, "002163": { "activation_energy_pred": 103.29954465953051, "activation_energy_ref": 83.56579291383969, "activation_energy_abs_error": 19.733751745690824, "enthalpy_of_reaction_pred": 90.37302653558436, "enthalpy_of_reaction_ref": 51.095865814364515, "enthalpy_of_reaction_abs_error": 39.27716072121984 }, "010660": { "activation_energy_pred": 86.13925404899055, "activation_energy_ref": 75.97184754509362, "activation_energy_abs_error": 10.167406503896927, "enthalpy_of_reaction_pred": 70.42024768920965, "enthalpy_of_reaction_ref": 46.76226646883879, "enthalpy_of_reaction_abs_error": 23.657981220370857 }, "006705": { "activation_energy_pred": 63.61918763094582, "activation_energy_ref": 58.11599464100436, "activation_energy_abs_error": 5.503192989941454, "enthalpy_of_reaction_pred": -11.732954603794497, "enthalpy_of_reaction_ref": -10.999942296853988, "enthalpy_of_reaction_abs_error": 0.733012306940509 }, "003277": { "activation_energy_pred": 105.54029126811656, "activation_energy_ref": 103.88699810954859, "activation_energy_abs_error": 1.6532931585679762, "enthalpy_of_reaction_pred": 46.77417795025394, "enthalpy_of_reaction_ref": 24.955605275463313, "enthalpy_of_reaction_abs_error": 21.81857267479063 }, "001520": { "activation_energy_pred": 86.89367627399042, "activation_energy_ref": 93.47322889446514, "activation_energy_abs_error": 6.579552620474715, "enthalpy_of_reaction_pred": 105.5740713677369, "enthalpy_of_reaction_ref": 77.2635688475566, "enthalpy_of_reaction_abs_error": 28.310502520180307 }, "005180": { "activation_energy_pred": 92.14085174939828, "activation_energy_ref": 74.33664225280518, "activation_energy_abs_error": 17.804209496593103, "enthalpy_of_reaction_pred": 63.607927597739035, "enthalpy_of_reaction_ref": 27.065723525563953, "enthalpy_of_reaction_abs_error": 36.54220407217508 }, "004052": { "activation_energy_pred": 108.76066076592542, "activation_energy_ref": 82.95098651308217, "activation_energy_abs_error": 25.80967425284325, "enthalpy_of_reaction_pred": 73.96715815004427, "enthalpy_of_reaction_ref": 51.40608402216458, "enthalpy_of_reaction_abs_error": 22.561074127879692 }, "001712": { "activation_energy_pred": 67.60523938696133, "activation_energy_ref": 64.45268999764812, "activation_energy_abs_error": 3.152549389313208, "enthalpy_of_reaction_pred": 25.154914188955445, "enthalpy_of_reaction_ref": 25.633559395559132, "enthalpy_of_reaction_abs_error": 0.47864520660368726 }, "004260": { "activation_energy_pred": 63.078706036903895, "activation_energy_ref": 55.72849644292728, "activation_energy_abs_error": 7.350209593976615, "enthalpy_of_reaction_pred": 17.49809160680161, "enthalpy_of_reaction_ref": 16.678803871036507, "enthalpy_of_reaction_abs_error": 0.8192877357651014 }, "003879": { "activation_energy_pred": 108.05127867375268, "activation_energy_ref": 95.5200709112396, "activation_energy_abs_error": 12.531207762513077, "enthalpy_of_reaction_pred": 27.42944089716184, "enthalpy_of_reaction_ref": 27.72348978809896, "enthalpy_of_reaction_abs_error": 0.2940488909371197 }, "010452": { "activation_energy_pred": 98.77301130950218, "activation_energy_ref": 86.86519713330199, "activation_energy_abs_error": 11.90781417620019, "enthalpy_of_reaction_pred": 79.4733143892663, "enthalpy_of_reaction_ref": 80.92432312940946, "enthalpy_of_reaction_abs_error": 1.451008740143152 }, "006537": { "activation_energy_pred": 109.33492245955858, "activation_energy_ref": 89.65377521334449, "activation_energy_abs_error": 19.681147246214096, "enthalpy_of_reaction_pred": 71.90657207276672, "enthalpy_of_reaction_ref": 50.730331581668, "enthalpy_of_reaction_abs_error": 21.176240491098724 }, "011580": { "activation_energy_pred": 127.82389698876068, "activation_energy_ref": 106.46291041283985, "activation_energy_abs_error": 21.360986575920833, "enthalpy_of_reaction_pred": 67.06475779291941, "enthalpy_of_reaction_ref": 69.50035318091977, "enthalpy_of_reaction_abs_error": 2.4355953880003653 }, "003045": { "activation_energy_pred": 124.51344722529757, "activation_energy_ref": 114.70688064832939, "activation_energy_abs_error": 9.80656657696818, "enthalpy_of_reaction_pred": 27.339360631478485, "enthalpy_of_reaction_ref": 28.765748473379062, "enthalpy_of_reaction_abs_error": 1.4263878419005778 }, "002197": { "activation_energy_pred": 98.24378974869614, "activation_energy_ref": 90.79031179705635, "activation_energy_abs_error": 7.4534779516397975, "enthalpy_of_reaction_pred": 111.62070920100086, "enthalpy_of_reaction_ref": 87.42700690965285, "enthalpy_of_reaction_abs_error": 24.193702291348018 }, "001376": { "activation_energy_pred": 93.59339603336412, "activation_energy_ref": 80.52622692933073, "activation_energy_abs_error": 13.067169104033383, "enthalpy_of_reaction_pred": 35.1313036121428, "enthalpy_of_reaction_ref": 34.47707079758402, "enthalpy_of_reaction_abs_error": 0.6542328145587817 }, "004604": { "activation_energy_pred": 153.90213390084682, "activation_energy_ref": 101.98171714213095, "activation_energy_abs_error": 51.920416758715874, "enthalpy_of_reaction_pred": 73.59557705413317, "enthalpy_of_reaction_ref": 74.584232005378, "enthalpy_of_reaction_abs_error": 0.9886549512448255 }, "006153": { "activation_energy_pred": 135.3118190727837, "activation_energy_ref": 116.10474184862687, "activation_energy_abs_error": 19.20707722415682, "enthalpy_of_reaction_pred": 18.545274695265107, "enthalpy_of_reaction_ref": 20.35757683578413, "enthalpy_of_reaction_abs_error": 1.812302140519023 }, "009927": { "activation_energy_pred": 123.83784523277427, "activation_energy_ref": 131.3616024008661, "activation_energy_abs_error": 7.523757168091834, "enthalpy_of_reaction_pred": 42.36024493232253, "enthalpy_of_reaction_ref": 39.4275836579036, "enthalpy_of_reaction_abs_error": 2.9326612744189333 }, "010036": { "activation_energy_pred": 56.02992524806177, "activation_energy_ref": 49.012485804763855, "activation_energy_abs_error": 7.017439443297917, "enthalpy_of_reaction_pred": 0.3828411290887743, "enthalpy_of_reaction_ref": -0.30977662935038097, "enthalpy_of_reaction_abs_error": 0.6926177584391553 }, "007081": { "activation_energy_pred": 116.06842231855262, "activation_energy_ref": 78.77375963618397, "activation_energy_abs_error": 37.29466268236865, "enthalpy_of_reaction_pred": 105.10114997296478, "enthalpy_of_reaction_ref": 71.94518045408768, "enthalpy_of_reaction_abs_error": 33.1559695188771 }, "003421": { "activation_energy_pred": 60.28621780106914, "activation_energy_ref": 42.77454870118527, "activation_energy_abs_error": 17.511669099883875, "enthalpy_of_reaction_pred": 20.40318017473328, "enthalpy_of_reaction_ref": 21.49850855843397, "enthalpy_of_reaction_abs_error": 1.0953283837006893 }, "006361": { "activation_energy_pred": 118.92847075362806, "activation_energy_ref": 116.95831653679488, "activation_energy_abs_error": 1.9701542168331798, "enthalpy_of_reaction_pred": 28.082522823271574, "enthalpy_of_reaction_ref": 26.544261540169828, "enthalpy_of_reaction_abs_error": 1.5382612831017468 }, "010204": { "activation_energy_pred": 58.46209242125042, "activation_energy_ref": 43.43751431876444, "activation_energy_abs_error": 15.024578102485975, "enthalpy_of_reaction_pred": -0.4954414611856919, "enthalpy_of_reaction_ref": 0.410214725357946, "enthalpy_of_reaction_abs_error": 0.9056561865436379 }, "009329": { "activation_energy_pred": 115.79818152153166, "activation_energy_ref": 102.13387713988777, "activation_energy_abs_error": 13.664304381643888, "enthalpy_of_reaction_pred": 91.54406998932245, "enthalpy_of_reaction_ref": 87.99920573245618, "enthalpy_of_reaction_abs_error": 3.5448642568662763 }, "003613": { "activation_energy_pred": 86.46579501204542, "activation_energy_ref": 77.75034807180054, "activation_energy_abs_error": 8.715446940244874, "enthalpy_of_reaction_pred": 5.810177135834238, "enthalpy_of_reaction_ref": 1.1137468836386688, "enthalpy_of_reaction_abs_error": 4.696430252195569 }, "000096": { "activation_energy_pred": 67.58271932054777, "activation_energy_ref": 79.00619986728998, "activation_energy_abs_error": 11.423480546742212, "enthalpy_of_reaction_pred": 2.0155459444213193, "enthalpy_of_reaction_ref": 3.3862868562864605, "enthalpy_of_reaction_abs_error": 1.3707409118651412 }, "001144": { "activation_energy_pred": 104.12152708377107, "activation_energy_ref": 95.89414328848943, "activation_energy_abs_error": 8.22738379528164, "enthalpy_of_reaction_pred": 27.136680033727316, "enthalpy_of_reaction_ref": 28.08220788757899, "enthalpy_of_reaction_abs_error": 0.9455278538516723 }, "004436": { "activation_energy_pred": 78.4936915000726, "activation_energy_ref": 77.06088731094496, "activation_energy_abs_error": 1.432804189127637, "enthalpy_of_reaction_pred": -5.393555907125119, "enthalpy_of_reaction_ref": -7.9169730524590705, "enthalpy_of_reaction_abs_error": 2.5234171453339513 }, "001978": { "activation_energy_pred": 128.37563861600938, "activation_energy_ref": 113.45547808313859, "activation_energy_abs_error": 14.920160532870796, "enthalpy_of_reaction_pred": 33.014417368831346, "enthalpy_of_reaction_ref": 34.69558427220909, "enthalpy_of_reaction_abs_error": 1.6811669033777434 }, "001518": { "activation_energy_pred": 92.11833168298472, "activation_energy_ref": 69.11890919908183, "activation_energy_abs_error": 22.99942248390289, "enthalpy_of_reaction_pred": 63.67548779700883, "enthalpy_of_reaction_ref": 64.90367489054915, "enthalpy_of_reaction_abs_error": 1.2281870935403276 }, "005984": { "activation_energy_pred": 79.5971747545409, "activation_energy_ref": 63.80367742918315, "activation_energy_abs_error": 15.793497325357748, "enthalpy_of_reaction_pred": 27.68842166097602, "enthalpy_of_reaction_ref": 28.907243947935058, "enthalpy_of_reaction_abs_error": 1.218822286959039 }, "004856": { "activation_energy_pred": 112.08237056256621, "activation_energy_ref": 100.94644464511657, "activation_energy_abs_error": 11.13592591744964, "enthalpy_of_reaction_pred": 19.119536388927372, "enthalpy_of_reaction_ref": 18.66488609299995, "enthalpy_of_reaction_abs_error": 0.4546502959274221 }, "010658": { "activation_energy_pred": 91.13870879379101, "activation_energy_ref": 80.25825485409587, "activation_energy_abs_error": 10.880453939695144, "enthalpy_of_reaction_pred": 66.54679626529105, "enthalpy_of_reaction_ref": 63.5500485257071, "enthalpy_of_reaction_abs_error": 2.9967477395839524 }, "009775": { "activation_energy_pred": 95.16980068263365, "activation_energy_ref": 100.11518544805585, "activation_energy_abs_error": 4.9453847654222045, "enthalpy_of_reaction_pred": 23.263228609837824, "enthalpy_of_reaction_ref": 22.294890780263813, "enthalpy_of_reaction_abs_error": 0.9683378295740113 }, "003841": { "activation_energy_pred": 105.31509060395183, "activation_energy_ref": 97.69046370312572, "activation_energy_abs_error": 7.624626900826115, "enthalpy_of_reaction_pred": 26.855179203499574, "enthalpy_of_reaction_ref": 25.333456389111234, "enthalpy_of_reaction_abs_error": 1.5217228143883403 }, "002993": { "activation_energy_pred": 124.01800576414098, "activation_energy_ref": 112.49010424030712, "activation_energy_abs_error": 11.527901523833862, "enthalpy_of_reaction_pred": 33.532378896459704, "enthalpy_of_reaction_ref": 35.50522313313559, "enthalpy_of_reaction_abs_error": 1.9728442366758827 }, "008495": { "activation_energy_pred": 97.17408659381908, "activation_energy_ref": 92.96581885375781, "activation_energy_abs_error": 4.208267740061274, "enthalpy_of_reaction_pred": 75.84758369595511, "enthalpy_of_reaction_ref": 52.77105688737356, "enthalpy_of_reaction_abs_error": 23.076526808581548 }, "009547": { "activation_energy_pred": 85.32853165795677, "activation_energy_ref": 60.23199899238534, "activation_energy_abs_error": 25.09653266557143, "enthalpy_of_reaction_pred": 63.258866568270605, "enthalpy_of_reaction_ref": 32.93609778382233, "enthalpy_of_reaction_abs_error": 30.32276878444827 }, "004258": { "activation_energy_pred": 102.91670353041263, "activation_energy_ref": 80.81763654536917, "activation_energy_abs_error": 22.099066985043464, "enthalpy_of_reaction_pred": 0.8557625238900073, "enthalpy_of_reaction_ref": 3.1600652438937686, "enthalpy_of_reaction_abs_error": 2.3043027200037614 }, "009123": { "activation_energy_pred": 139.89465258884593, "activation_energy_ref": 102.26860869006487, "activation_energy_abs_error": 37.62604389878106, "enthalpy_of_reaction_pred": 51.052990569674876, "enthalpy_of_reaction_ref": 49.644542503054254, "enthalpy_of_reaction_abs_error": 1.4084480666206218 }, "006957": { "activation_energy_pred": 100.25933569308836, "activation_energy_ref": 76.86005140509224, "activation_energy_abs_error": 23.399284287996124, "enthalpy_of_reaction_pred": 44.950052570406115, "enthalpy_of_reaction_ref": 21.98076400431455, "enthalpy_of_reaction_abs_error": 22.969288566091564 }, "007885": { "activation_energy_pred": 62.4031040443806, "activation_energy_ref": 15.341782598523423, "activation_energy_abs_error": 47.061321445857175, "enthalpy_of_reaction_pred": -14.030001378414454, "enthalpy_of_reaction_ref": -45.05881324867369, "enthalpy_of_reaction_abs_error": 31.028811870259233 }, "003419": { "activation_energy_pred": 126.96813446487067, "activation_energy_ref": 143.25899196023238, "activation_energy_abs_error": 16.290857495361706, "enthalpy_of_reaction_pred": 98.30008991473005, "enthalpy_of_reaction_ref": 97.76580581360031, "enthalpy_of_reaction_abs_error": 0.5342841011297423 }, "010832": { "activation_energy_pred": 125.59441041338141, "activation_energy_ref": 133.12913531746017, "activation_energy_abs_error": 7.534724904078757, "enthalpy_of_reaction_pred": 44.27445057785371, "enthalpy_of_reaction_ref": 41.44392080878606, "enthalpy_of_reaction_abs_error": 2.8305297690676525 }, "000892": { "activation_energy_pred": 70.71300855264417, "activation_energy_ref": 66.57372465313529, "activation_energy_abs_error": 4.139283899508882, "enthalpy_of_reaction_pred": 31.629433284135303, "enthalpy_of_reaction_ref": 31.033039956877474, "enthalpy_of_reaction_abs_error": 0.5963933272578288 }, "001940": { "activation_energy_pred": 105.10114997296478, "activation_energy_ref": 79.2063148902962, "activation_energy_abs_error": 25.89483508266858, "enthalpy_of_reaction_pred": 31.167771922569955, "enthalpy_of_reaction_ref": 32.13857223984087, "enthalpy_of_reaction_abs_error": 0.9708003172709141 }, "006359": { "activation_energy_pred": 154.960577022488, "activation_energy_ref": 124.41716759212431, "activation_energy_abs_error": 30.54340943036368, "enthalpy_of_reaction_pred": 28.91576528074802, "enthalpy_of_reaction_ref": 30.357677325315308, "enthalpy_of_reaction_abs_error": 1.4419120445672888 }, "009311": { "activation_energy_pred": 88.43630082363961, "activation_energy_ref": 66.81612458871678, "activation_energy_abs_error": 21.620176234922837, "enthalpy_of_reaction_pred": -13.489519784401637, "enthalpy_of_reaction_ref": -10.810981128917774, "enthalpy_of_reaction_abs_error": 2.6785386554838624 }, "011128": { "activation_energy_pred": 111.50810886893305, "activation_energy_ref": 129.52497856022092, "activation_energy_abs_error": 18.016869691287866, "enthalpy_of_reaction_pred": -1.4525442839367315, "enthalpy_of_reaction_ref": -1.3741914810962044, "enthalpy_of_reaction_abs_error": 0.07835280284052715 }, "008839": { "activation_energy_pred": 76.3430251571408, "activation_energy_ref": 55.204100662638666, "activation_energy_abs_error": 21.138924494502135, "enthalpy_of_reaction_pred": 37.74363131663995, "enthalpy_of_reaction_ref": 27.623882891144603, "enthalpy_of_reaction_abs_error": 10.119748425495345 }, "011914": { "activation_energy_pred": 107.12795595059288, "activation_energy_ref": 94.37371311435709, "activation_energy_abs_error": 12.75424283623579, "enthalpy_of_reaction_pred": 24.65947272774065, "enthalpy_of_reaction_ref": 23.730932416568976, "enthalpy_of_reaction_abs_error": 0.9285403111716732 }, "007871": { "activation_energy_pred": 76.61326595416176, "activation_energy_ref": 64.63139075864456, "activation_energy_abs_error": 11.981875195517205, "enthalpy_of_reaction_pred": 27.96992249120376, "enthalpy_of_reaction_ref": 28.276983244431904, "enthalpy_of_reaction_abs_error": 0.30706075322814286 }, "008005": { "activation_energy_pred": 60.8041793286975, "activation_energy_ref": 83.9150469158485, "activation_energy_abs_error": 23.110867587151006, "enthalpy_of_reaction_pred": -0.8557625238900073, "enthalpy_of_reaction_ref": 1.4988828173663933, "enthalpy_of_reaction_abs_error": 2.3546453412564006 }, "000268": { "activation_energy_pred": 89.7987648419221, "activation_energy_ref": 75.43312051569228, "activation_energy_abs_error": 14.365644326229813, "enthalpy_of_reaction_pred": 76.87224671797594, "enthalpy_of_reaction_ref": 57.84663715030183, "enthalpy_of_reaction_abs_error": 19.02560956767411 }, "001188": { "activation_energy_pred": 87.99715952848783, "activation_energy_ref": 79.82975299732061, "activation_energy_abs_error": 8.167406531167217, "enthalpy_of_reaction_pred": 61.81758231751155, "enthalpy_of_reaction_ref": 56.99360682661063, "enthalpy_of_reaction_abs_error": 4.823975490900921 }, "000866": { "activation_energy_pred": 102.68024283304112, "activation_energy_ref": 91.42115169181488, "activation_energy_abs_error": 11.259091141226236, "enthalpy_of_reaction_pred": 76.53444572168519, "enthalpy_of_reaction_ref": 51.42956956734997, "enthalpy_of_reaction_abs_error": 25.104876154335216 }, "005528": { "activation_energy_pred": 104.08774698415073, "activation_energy_ref": 71.63416963914642, "activation_energy_abs_error": 32.453577345004305, "enthalpy_of_reaction_pred": 52.64065525215119, "enthalpy_of_reaction_ref": 27.41815008976846, "enthalpy_of_reaction_abs_error": 25.22250516238273 }, "008237": { "activation_energy_pred": 99.26845277071698, "activation_energy_ref": 89.90562418624177, "activation_energy_abs_error": 9.36282858447521, "enthalpy_of_reaction_pred": 91.16122886020457, "enthalpy_of_reaction_ref": 72.21782320766943, "enthalpy_of_reaction_abs_error": 18.943405652535148 }, "005970": { "activation_energy_pred": 140.93057564407354, "activation_energy_ref": 107.87360003983486, "activation_energy_abs_error": 33.05697560423869, "enthalpy_of_reaction_pred": 75.18324173660949, "enthalpy_of_reaction_ref": 72.95664323450183, "enthalpy_of_reaction_abs_error": 2.226598502107663 }, "008653": { "activation_energy_pred": 74.69906030863058, "activation_energy_ref": 71.3418529581977, "activation_energy_abs_error": 3.3572073504328728, "enthalpy_of_reaction_pred": 63.506587298878, "enthalpy_of_reaction_ref": 58.72977393423207, "enthalpy_of_reaction_abs_error": 4.776813364645932 }, "009781": { "activation_energy_pred": 125.17778918467229, "activation_energy_ref": 123.2758618738444, "activation_energy_abs_error": 1.9019273108278867, "enthalpy_of_reaction_pred": 46.33503665510216, "enthalpy_of_reaction_ref": 46.032829590840265, "enthalpy_of_reaction_abs_error": 0.3022070642618928 }, "002369": { "activation_energy_pred": 96.0255632065091, "activation_energy_ref": 69.62037063849857, "activation_energy_abs_error": 26.405192568010534, "enthalpy_of_reaction_pred": 65.09425198132521, "enthalpy_of_reaction_ref": 64.28981922937965, "enthalpy_of_reaction_abs_error": 0.8044327519455692 }, "007429": { "activation_energy_pred": 84.40520893479697, "activation_energy_ref": 68.15198264693026, "activation_energy_abs_error": 16.25322628786671, "enthalpy_of_reaction_pred": 92.54621294492972, "enthalpy_of_reaction_ref": 65.50790480777505, "enthalpy_of_reaction_abs_error": 27.038308137154672 }, "002967": { "activation_energy_pred": 97.72582822106779, "activation_energy_ref": 104.82823950765305, "activation_energy_abs_error": 7.102411286585266, "enthalpy_of_reaction_pred": 41.60582270732266, "enthalpy_of_reaction_ref": 39.70687424662174, "enthalpy_of_reaction_abs_error": 1.8989484607009217 }, "008461": { "activation_energy_pred": 86.9049363071972, "activation_energy_ref": 85.37522382065072, "activation_energy_abs_error": 1.5297124865464866, "enthalpy_of_reaction_pred": 85.93657345121028, "enthalpy_of_reaction_ref": 69.18492645642255, "enthalpy_of_reaction_abs_error": 16.751646994787734 }, "003089": { "activation_energy_pred": 138.45336833808688, "activation_energy_ref": 112.9097895892919, "activation_energy_abs_error": 25.54357874879497, "enthalpy_of_reaction_pred": 33.05945750165847, "enthalpy_of_reaction_ref": 33.84833946012077, "enthalpy_of_reaction_abs_error": 0.7888819584622979 }, "006366": { "activation_energy_pred": 102.42126206922694, "activation_energy_ref": 92.39241000442416, "activation_energy_abs_error": 10.028852064802777, "enthalpy_of_reaction_pred": 17.20533074339619, "enthalpy_of_reaction_ref": 19.964948000066215, "enthalpy_of_reaction_abs_error": 2.759617256670026 }, "010203": { "activation_energy_pred": 60.3762980667816, "activation_energy_ref": 48.20904146609246, "activation_energy_abs_error": 12.167256600689143, "enthalpy_of_reaction_pred": 8.445024906774051, "enthalpy_of_reaction_ref": 9.785091153142275, "enthalpy_of_reaction_abs_error": 1.3400662463682238 }, "003614": { "activation_energy_pred": 81.34247990194126, "activation_energy_ref": 46.21561970532639, "activation_energy_abs_error": 35.12686019661487, "enthalpy_of_reaction_pred": 11.777994736621622, "enthalpy_of_reaction_ref": 9.414167367329355, "enthalpy_of_reaction_abs_error": 2.3638273692922667 }, "000091": { "activation_energy_pred": 93.33441526954994, "activation_energy_ref": 73.73383257773821, "activation_energy_abs_error": 19.600582691811724, "enthalpy_of_reaction_pred": 74.29369911309914, "enthalpy_of_reaction_ref": 71.03537627554033, "enthalpy_of_reaction_abs_error": 3.258322837558808 }, "001143": { "activation_energy_pred": 101.08131811735802, "activation_energy_ref": 74.41535107701202, "activation_energy_abs_error": 26.665967040346004, "enthalpy_of_reaction_pred": 50.85030997192371, "enthalpy_of_reaction_ref": 30.368187481100904, "enthalpy_of_reaction_abs_error": 20.482122490822803 }, "004431": { "activation_energy_pred": 65.42079294440919, "activation_energy_ref": 63.34594768815441, "activation_energy_abs_error": 2.0748452562547754, "enthalpy_of_reaction_pred": -23.17314834415447, "enthalpy_of_reaction_ref": -22.68852639218676, "enthalpy_of_reaction_abs_error": 0.48462195196771063 }, "001371": { "activation_energy_pred": 104.44806804685504, "activation_energy_ref": 83.36408395404578, "activation_energy_abs_error": 21.08398409280926, "enthalpy_of_reaction_pred": 74.76662050787127, "enthalpy_of_reaction_ref": 33.16437041093013, "enthalpy_of_reaction_abs_error": 41.602250096941134 }, "004603": { "activation_energy_pred": 72.89745499516721, "activation_energy_ref": 43.17808427877026, "activation_energy_abs_error": 29.719370716396952, "enthalpy_of_reaction_pred": 30.920051191962557, "enthalpy_of_reaction_ref": 34.97681581045617, "enthalpy_of_reaction_abs_error": 4.056764618493617 }, "009920": { "activation_energy_pred": 105.25879043791792, "activation_energy_ref": 88.1496291604999, "activation_energy_abs_error": 17.109161277418025, "enthalpy_of_reaction_pred": 25.33507472029305, "enthalpy_of_reaction_ref": 24.774942919932073, "enthalpy_of_reaction_abs_error": 0.5601318003609776 }, "006154": { "activation_energy_pred": 98.35639008079306, "activation_energy_ref": 75.35663100413512, "activation_energy_abs_error": 22.999759076657938, "enthalpy_of_reaction_pred": 8.726525737001793, "enthalpy_of_reaction_ref": 11.084643146081362, "enthalpy_of_reaction_abs_error": 2.3581174090795685 }, "007086": { "activation_energy_pred": 76.79342648549937, "activation_energy_ref": 74.11320452330983, "activation_energy_abs_error": 2.6802219621895347, "enthalpy_of_reaction_pred": 10.156549954554066, "enthalpy_of_reaction_ref": 12.227032635943033, "enthalpy_of_reaction_abs_error": 2.0704826813889667 }, "010031": { "activation_energy_pred": 68.64116244215984, "activation_energy_ref": 61.372971691482235, "activation_energy_abs_error": 7.268190750677604, "enthalpy_of_reaction_pred": -12.183355932182167, "enthalpy_of_reaction_ref": -13.971009851666167, "enthalpy_of_reaction_abs_error": 1.7876539194840007 }, "006968": { "activation_energy_pred": 86.56713531090645, "activation_energy_ref": 51.41429837184842, "activation_energy_abs_error": 35.152836939058034, "enthalpy_of_reaction_pred": 34.4557016195904, "enthalpy_of_reaction_ref": 32.19180687860353, "enthalpy_of_reaction_abs_error": 2.2638947409868706 }, "003426": { "activation_energy_pred": 149.28552028516424, "activation_energy_ref": 118.29249399920809, "activation_energy_abs_error": 30.993026285956148, "enthalpy_of_reaction_pred": 88.63898142139078, "enthalpy_of_reaction_ref": 84.6806602156139, "enthalpy_of_reaction_abs_error": 3.9583212057768833 }, "001715": { "activation_energy_pred": 152.7536105135514, "activation_energy_ref": 129.99932280619396, "activation_energy_abs_error": 22.754287707357435, "enthalpy_of_reaction_pred": 30.60477026211447, "enthalpy_of_reaction_ref": 31.50440522719873, "enthalpy_of_reaction_abs_error": 0.8996349650842603 }, "004267": { "activation_energy_pred": 86.96123647323111, "activation_energy_ref": 61.63447759553674, "activation_energy_abs_error": 25.326758877694374, "enthalpy_of_reaction_pred": 57.9779109932133, "enthalpy_of_reaction_ref": 45.903290304820985, "enthalpy_of_reaction_abs_error": 12.074620688392315 }, "010455": { "activation_energy_pred": 84.85561026315554, "activation_energy_ref": 78.80055498000002, "activation_energy_abs_error": 6.055055283155525, "enthalpy_of_reaction_pred": -0.1801605313376058, "enthalpy_of_reaction_ref": -0.28648580037406646, "enthalpy_of_reaction_abs_error": 0.10632526903646067 }, "011587": { "activation_energy_pred": 105.19123023864813, "activation_energy_ref": 71.32805396264303, "activation_energy_abs_error": 33.863176276005106, "enthalpy_of_reaction_pred": 8.062183777656173, "enthalpy_of_reaction_ref": 5.650720410834765, "enthalpy_of_reaction_abs_error": 2.4114633668214083 }, "006530": { "activation_energy_pred": 100.12421529460698, "activation_energy_ref": 89.1748107408057, "activation_energy_abs_error": 10.949404553801287, "enthalpy_of_reaction_pred": 20.245539709809236, "enthalpy_of_reaction_ref": 17.023060199513566, "enthalpy_of_reaction_abs_error": 3.2224795102956705 }, "003042": { "activation_energy_pred": 122.03623991934, "activation_energy_ref": 94.32359060875024, "activation_energy_abs_error": 27.712649310589768, "enthalpy_of_reaction_pred": 76.23042482504388, "enthalpy_of_reaction_ref": 38.76681244088104, "enthalpy_of_reaction_abs_error": 37.46361238416284 }, "009578": { "activation_energy_pred": 89.59608424417092, "activation_energy_ref": 112.28842816207907, "activation_energy_abs_error": 22.692343917908147, "enthalpy_of_reaction_pred": -9.604808327305363, "enthalpy_of_reaction_ref": -6.235426375467796, "enthalpy_of_reaction_abs_error": 3.3693819518375676 }, "002190": { "activation_energy_pred": 125.16652915143641, "activation_energy_ref": 98.31225936691044, "activation_energy_abs_error": 26.854269784525968, "enthalpy_of_reaction_pred": 85.44113199002459, "enthalpy_of_reaction_ref": 45.17814690922387, "enthalpy_of_reaction_abs_error": 40.26298508080072 }, "010667": { "activation_energy_pred": 66.23151533544296, "activation_energy_ref": 74.16403329087188, "activation_energy_abs_error": 7.932517955428921, "enthalpy_of_reaction_pred": 14.705603370966855, "enthalpy_of_reaction_ref": 12.830691331328126, "enthalpy_of_reaction_abs_error": 1.8749120396387298 }, "006702": { "activation_energy_pred": 104.20034731624764, "activation_energy_ref": 90.50703200529097, "activation_energy_abs_error": 13.693315310956677, "enthalpy_of_reaction_pred": 94.92207995202625, "enthalpy_of_reaction_ref": 86.70582259673392, "enthalpy_of_reaction_abs_error": 8.216257355292328 }, "008698": { "activation_energy_pred": 65.69103374143015, "activation_energy_ref": 60.237742586410604, "activation_energy_abs_error": 5.453291155019542, "enthalpy_of_reaction_pred": 28.780644882266643, "enthalpy_of_reaction_ref": 30.80992288471316, "enthalpy_of_reaction_abs_error": 2.0292780024465173 }, "003270": { "activation_energy_pred": 125.36920974921668, "activation_energy_ref": 122.43150147169945, "activation_energy_abs_error": 2.937708277517231, "enthalpy_of_reaction_pred": 26.14579711132683, "enthalpy_of_reaction_ref": 25.2669561378425, "enthalpy_of_reaction_abs_error": 0.8788409734843299 }, "001527": { "activation_energy_pred": 106.02447269609547, "activation_energy_ref": 75.8163148095773, "activation_energy_abs_error": 30.208157886518165, "enthalpy_of_reaction_pred": 87.1526570377755, "enthalpy_of_reaction_ref": 73.65733804611955, "enthalpy_of_reaction_abs_error": 13.49531899165595 }, "004869": { "activation_energy_pred": 76.47814555565128, "activation_energy_ref": 73.91126269483357, "activation_energy_abs_error": 2.5668828608177137, "enthalpy_of_reaction_pred": 8.557625238870969, "enthalpy_of_reaction_ref": 10.111722811940126, "enthalpy_of_reaction_abs_error": 1.554097573069157 }, "005187": { "activation_energy_pred": 95.84540267515695, "activation_energy_ref": 99.77107281927601, "activation_energy_abs_error": 3.925670144119067, "enthalpy_of_reaction_pred": 100.52957649010932, "enthalpy_of_reaction_ref": 90.89021889452124, "enthalpy_of_reaction_abs_error": 9.63935759558808 }, "004055": { "activation_energy_pred": 82.23202252545161, "activation_energy_ref": 72.76481961942045, "activation_energy_abs_error": 9.467202906031162, "enthalpy_of_reaction_pred": 47.1682791125786, "enthalpy_of_reaction_ref": 49.65636735392036, "enthalpy_of_reaction_abs_error": 2.4880882413417567 }, "000633": { "activation_energy_pred": 122.22766048388439, "activation_energy_ref": 112.75112765241647, "activation_energy_abs_error": 9.476532831467921, "enthalpy_of_reaction_pred": -28.262683354638284, "enthalpy_of_reaction_ref": -31.040725127852056, "enthalpy_of_reaction_abs_error": 2.778041773213772 }, "005341": { "activation_energy_pred": 145.09678793139756, "activation_energy_ref": 100.57376922937692, "activation_energy_abs_error": 44.523018702020636, "enthalpy_of_reaction_pred": 67.83044005112606, "enthalpy_of_reaction_ref": 33.28621975687565, "enthalpy_of_reaction_abs_error": 34.54422029425041 }, "004293": { "activation_energy_pred": 119.22123161709169, "activation_energy_ref": 90.91906418625149, "activation_energy_abs_error": 28.3021674308402, "enthalpy_of_reaction_pred": 42.3827649987652, "enthalpy_of_reaction_ref": 31.14462268349598, "enthalpy_of_reaction_abs_error": 11.238142315269215 }, "007416": { "activation_energy_pred": 145.986330554937, "activation_energy_ref": 127.2431833879964, "activation_energy_abs_error": 18.743147166940616, "enthalpy_of_reaction_pred": 134.05069535336224, "enthalpy_of_reaction_ref": 116.93000067482353, "enthalpy_of_reaction_abs_error": 17.12069467853871 }, "002958": { "activation_energy_pred": 91.7017104542465, "activation_energy_ref": 73.4102014809323, "activation_energy_abs_error": 18.291508973314194, "enthalpy_of_reaction_pred": 14.502922773215687, "enthalpy_of_reaction_ref": 16.23092069462291, "enthalpy_of_reaction_abs_error": 1.7279979214072227 }, "011573": { "activation_energy_pred": 115.05501932973857, "activation_energy_ref": 101.90139003380318, "activation_energy_abs_error": 13.153629295935389, "enthalpy_of_reaction_pred": 39.13987543454277, "enthalpy_of_reaction_ref": 39.00551302000531, "enthalpy_of_reaction_abs_error": 0.13436241453746334 }, "002164": { "activation_energy_pred": 145.77238992394996, "activation_energy_ref": 124.51468030177057, "activation_energy_abs_error": 21.25770962217939, "enthalpy_of_reaction_pred": 38.91467477037804, "enthalpy_of_reaction_ref": 1.0976089721370954, "enthalpy_of_reaction_abs_error": 37.81706579824095 }, "010693": { "activation_energy_pred": 96.76872539831675, "activation_energy_ref": 96.19209594550193, "activation_energy_abs_error": 0.5766294528148137, "enthalpy_of_reaction_pred": 74.85670077355462, "enthalpy_of_reaction_ref": 63.208734714542516, "enthalpy_of_reaction_abs_error": 11.647966059012106 }, "007624": { "activation_energy_pred": 119.52525251370389, "activation_energy_ref": 91.01421946837218, "activation_energy_abs_error": 28.511033045331715, "enthalpy_of_reaction_pred": 46.999378614418674, "enthalpy_of_reaction_ref": 51.14756167444284, "enthalpy_of_reaction_abs_error": 4.1481830600241665 }, "011741": { "activation_energy_pred": 89.13442288257647, "activation_energy_ref": 86.56496661700658, "activation_energy_abs_error": 2.5694562655698974, "enthalpy_of_reaction_pred": 75.64490309817484, "enthalpy_of_reaction_ref": 49.92705566660152, "enthalpy_of_reaction_abs_error": 25.71784743157332 }, "003284": { "activation_energy_pred": 115.19013972824905, "activation_energy_ref": 108.14587431991822, "activation_energy_abs_error": 7.04426540833083, "enthalpy_of_reaction_pred": 62.29050371228368, "enthalpy_of_reaction_ref": 48.7047717361711, "enthalpy_of_reaction_abs_error": 13.585731976112584 }, "002356": { "activation_energy_pred": 114.3568972707726, "activation_energy_ref": 75.99588918918744, "activation_energy_abs_error": 38.36100808158517, "enthalpy_of_reaction_pred": 61.29962078988319, "enthalpy_of_reaction_ref": 22.461286771140294, "enthalpy_of_reaction_abs_error": 38.8383340187429 }, "000401": { "activation_energy_pred": 67.71783971905825, "activation_energy_ref": 57.11088972352445, "activation_energy_abs_error": 10.606949995533796, "enthalpy_of_reaction_pred": 6.823580124677392, "enthalpy_of_reaction_ref": 7.04665195682901, "enthalpy_of_reaction_abs_error": 0.22307183215161785 }, "005173": { "activation_energy_pred": 116.83410457675927, "activation_energy_ref": 130.75387229863554, "activation_energy_abs_error": 13.91976772187627, "enthalpy_of_reaction_pred": 85.98161358406651, "enthalpy_of_reaction_ref": 93.61221351547283, "enthalpy_of_reaction_abs_error": 7.630599931406323 }, "006392": { "activation_energy_pred": 97.57944778935052, "activation_energy_ref": 76.36366519934381, "activation_energy_abs_error": 21.21578259000671, "enthalpy_of_reaction_pred": 25.89807638071943, "enthalpy_of_reaction_ref": 29.33005429399782, "enthalpy_of_reaction_abs_error": 3.431977913278388 }, "011325": { "activation_energy_pred": 86.99501657285145, "activation_energy_ref": 76.85857362032402, "activation_energy_abs_error": 10.136442952527432, "enthalpy_of_reaction_pred": 54.4760406652058, "enthalpy_of_reaction_ref": 49.76137748375186, "enthalpy_of_reaction_abs_error": 4.714663181453943 }, "007240": { "activation_energy_pred": 110.84376690958743, "activation_energy_ref": 102.15327295495081, "activation_energy_abs_error": 8.690493954636622, "enthalpy_of_reaction_pred": 53.98059920404921, "enthalpy_of_reaction_ref": 56.111133257392794, "enthalpy_of_reaction_abs_error": 2.130534053343581 }, "002732": { "activation_energy_pred": 168.1122958106571, "activation_energy_ref": 133.10016521406942, "activation_energy_abs_error": 35.01213059658767, "enthalpy_of_reaction_pred": 73.71943741943687, "enthalpy_of_reaction_ref": 87.05839235856547, "enthalpy_of_reaction_abs_error": 13.338954939128598 }, "008208": { "activation_energy_pred": 128.6796595126507, "activation_energy_ref": 97.86574045877205, "activation_energy_abs_error": 30.813919053878635, "enthalpy_of_reaction_pred": 84.6979697982315, "enthalpy_of_reaction_ref": 80.04845466197003, "enthalpy_of_reaction_abs_error": 4.649515136261471 }, "000065": { "activation_energy_pred": 124.60352749101003, "activation_energy_ref": 105.133450503723, "activation_energy_abs_error": 19.47007698728703, "enthalpy_of_reaction_pred": 31.61817325092852, "enthalpy_of_reaction_ref": 30.226534438872477, "enthalpy_of_reaction_abs_error": 1.3916388120560441 }, "000859": { "activation_energy_pred": 108.90704119761358, "activation_energy_ref": 70.68975542779663, "activation_energy_abs_error": 38.217285769816954, "enthalpy_of_reaction_pred": 42.82190629388788, "enthalpy_of_reaction_ref": 3.7555494990956504, "enthalpy_of_reaction_abs_error": 39.06635679479223 }, "005517": { "activation_energy_pred": 102.48882226849673, "activation_energy_ref": 97.0447015708778, "activation_energy_abs_error": 5.444120697618928, "enthalpy_of_reaction_pred": 107.20677618306945, "enthalpy_of_reaction_ref": 88.07164216041565, "enthalpy_of_reaction_abs_error": 19.1351340226538 }, "000257": { "activation_energy_pred": 95.27114098149468, "activation_energy_ref": 60.87886654533213, "activation_energy_abs_error": 34.39227443616255, "enthalpy_of_reaction_pred": 21.36028299748432, "enthalpy_of_reaction_ref": 19.722347324161092, "enthalpy_of_reaction_abs_error": 1.637935673323227 }, "001385": { "activation_energy_pred": 138.8024293675844, "activation_energy_ref": 115.94185645939433, "activation_energy_abs_error": 22.86057290819008, "enthalpy_of_reaction_pred": 101.1601383498346, "enthalpy_of_reaction_ref": 67.00174916349351, "enthalpy_of_reaction_abs_error": 34.15838918634108 }, "005725": { "activation_energy_pred": 91.47650979008176, "activation_energy_ref": 72.9641709633579, "activation_energy_abs_error": 18.512338826723862, "enthalpy_of_reaction_pred": 89.13442288260558, "enthalpy_of_reaction_ref": 65.28378215167322, "enthalpy_of_reaction_abs_error": 23.850640730932355 }, "011117": { "activation_energy_pred": 63.033665904105874, "activation_energy_ref": 68.05658558543655, "activation_energy_abs_error": 5.022919681330677, "enthalpy_of_reaction_pred": -3.817151257855585, "enthalpy_of_reaction_ref": -0.8376081494498067, "enthalpy_of_reaction_abs_error": 2.979543108405778 }, "007072": { "activation_energy_pred": 79.24811372507247, "activation_energy_ref": 55.11792422490544, "activation_energy_abs_error": 24.130189500167035, "enthalpy_of_reaction_pred": 13.264319120236905, "enthalpy_of_reaction_ref": 14.766417927807197, "enthalpy_of_reaction_abs_error": 1.5020988075702917 }, "008806": { "activation_energy_pred": 120.59495566858095, "activation_energy_ref": 76.30818903405452, "activation_energy_abs_error": 44.28676663452643, "enthalpy_of_reaction_pred": 78.8652725959546, "enthalpy_of_reaction_ref": 54.62719884476974, "enthalpy_of_reaction_abs_error": 24.238073751184857 }, "002500": { "activation_energy_pred": 233.29662805763655, "activation_energy_ref": 214.45680872083176, "activation_energy_abs_error": 18.839819336804794, "enthalpy_of_reaction_pred": 153.31661217397777, "enthalpy_of_reaction_ref": 159.84574960742611, "enthalpy_of_reaction_abs_error": 6.529137433448341 }, "010294": { "activation_energy_pred": 50.37738857715158, "activation_energy_ref": 88.08528440413647, "activation_energy_abs_error": 37.707895826984895, "enthalpy_of_reaction_pred": -1.1710434537380934, "enthalpy_of_reaction_ref": 42.60329710494261, "enthalpy_of_reaction_abs_error": 43.774340558680706 }, "007223": { "activation_energy_pred": 87.01753663929412, "activation_energy_ref": 58.82666057773167, "activation_energy_abs_error": 28.19087606156245, "enthalpy_of_reaction_pred": 26.573678373271832, "enthalpy_of_reaction_ref": 26.542035011108965, "enthalpy_of_reaction_abs_error": 0.03164336216286756 }, "011346": { "activation_energy_pred": 116.65394404545077, "activation_energy_ref": 107.12909383617807, "activation_energy_abs_error": 9.5248502092727, "enthalpy_of_reaction_pred": 76.90602681759628, "enthalpy_of_reaction_ref": 79.72224732517498, "enthalpy_of_reaction_abs_error": 2.8162205075786915 }, "003683": { "activation_energy_pred": 156.32304104079958, "activation_energy_ref": 124.00829423093819, "activation_energy_abs_error": 32.31474680986139, "enthalpy_of_reaction_pred": 99.38105310278479, "enthalpy_of_reaction_ref": 99.91115890760557, "enthalpy_of_reaction_abs_error": 0.5301058048207778 }, "002751": { "activation_energy_pred": 106.58747435658006, "activation_energy_ref": 81.26048546447419, "activation_energy_abs_error": 25.326988892105874, "enthalpy_of_reaction_pred": 73.7644775522931, "enthalpy_of_reaction_ref": 51.081757519365055, "enthalpy_of_reaction_abs_error": 22.682720032928046 }, "000006": { "activation_energy_pred": 97.8384285531647, "activation_energy_ref": 77.39431062992662, "activation_energy_abs_error": 20.444117923238082, "enthalpy_of_reaction_pred": 7.037520755635342, "enthalpy_of_reaction_ref": 9.645403031259775, "enthalpy_of_reaction_abs_error": 2.6078822756244335 }, "005574": { "activation_energy_pred": 85.0695508941426, "activation_energy_ref": 83.68441391192027, "activation_energy_abs_error": 1.3851369822223205, "enthalpy_of_reaction_pred": -13.680940348975128, "enthalpy_of_reaction_ref": -10.354137368529337, "enthalpy_of_reaction_abs_error": 3.326802980445791 }, "000234": { "activation_energy_pred": 79.06795319373487, "activation_energy_ref": 60.924495518556796, "activation_energy_abs_error": 18.14345767517807, "enthalpy_of_reaction_pred": 61.491041354456684, "enthalpy_of_reaction_ref": 51.278095311979996, "enthalpy_of_reaction_abs_error": 10.212946042476688 }, "005746": { "activation_energy_pred": 93.45827563485363, "activation_energy_ref": 86.85924809271819, "activation_energy_abs_error": 6.599027542135445, "enthalpy_of_reaction_pred": 18.669135060539702, "enthalpy_of_reaction_ref": 19.222251972852973, "enthalpy_of_reaction_abs_error": 0.5531169123132713 }, "004694": { "activation_energy_pred": 84.15748820418958, "activation_energy_ref": 71.30004225450102, "activation_energy_abs_error": 12.857445949688554, "enthalpy_of_reaction_pred": 42.24764460022561, "enthalpy_of_reaction_ref": 47.49699770679581, "enthalpy_of_reaction_abs_error": 5.249353106570197 }, "007011": { "activation_energy_pred": 79.09047326014843, "activation_energy_ref": 75.49514656187966, "activation_energy_abs_error": 3.5953266982687637, "enthalpy_of_reaction_pred": 40.24335868904018, "enthalpy_of_reaction_ref": 36.59533060636022, "enthalpy_of_reaction_abs_error": 3.648028082679957 }, "008865": { "activation_energy_pred": 86.07169384972076, "activation_energy_ref": 64.05749075766653, "activation_energy_abs_error": 22.01420309205423, "enthalpy_of_reaction_pred": 75.01434123847866, "enthalpy_of_reaction_ref": 47.54341207086691, "enthalpy_of_reaction_abs_error": 27.470929167611757 }, "011174": { "activation_energy_pred": 100.82233735354384, "activation_energy_ref": 61.831866278196685, "activation_energy_abs_error": 38.99047107534716, "enthalpy_of_reaction_pred": 76.50066562206484, "enthalpy_of_reaction_ref": 52.64625849801814, "enthalpy_of_reaction_abs_error": 23.854407124046702 }, "008059": { "activation_energy_pred": 65.98379460483557, "activation_energy_ref": 57.32120139861945, "activation_energy_abs_error": 8.662593206216116, "enthalpy_of_reaction_pred": 28.84820508150733, "enthalpy_of_reaction_ref": 27.265440205548657, "enthalpy_of_reaction_abs_error": 1.5827648759586737 }, "002563": { "activation_energy_pred": 114.04161634092452, "activation_energy_ref": 74.91831082076533, "activation_energy_abs_error": 39.12330552015919, "enthalpy_of_reaction_pred": 103.94136655243346, "enthalpy_of_reaction_ref": 68.76310042169644, "enthalpy_of_reaction_abs_error": 35.17826613073703 }, "011948": { "activation_energy_pred": 78.68511206461699, "activation_energy_ref": 57.83706267384696, "activation_energy_abs_error": 20.84804939077003, "enthalpy_of_reaction_pred": -1.0134029888140503, "enthalpy_of_reaction_ref": 1.0213722841290291, "enthalpy_of_reaction_abs_error": 2.0347752729430795 }, "000650": { "activation_energy_pred": 89.68616450985428, "activation_energy_ref": 67.64545394323068, "activation_energy_abs_error": 22.040710566623602, "enthalpy_of_reaction_pred": 70.71300855264417, "enthalpy_of_reaction_ref": 49.33073682375834, "enthalpy_of_reaction_abs_error": 21.382271728885826 }, "001782": { "activation_energy_pred": 98.93065177442622, "activation_energy_ref": 87.49554192309733, "activation_energy_abs_error": 11.435109851328889, "enthalpy_of_reaction_pred": 18.601574861299014, "enthalpy_of_reaction_ref": 18.76021067716647, "enthalpy_of_reaction_abs_error": 0.15863581586745568 }, "005322": { "activation_energy_pred": 149.78096174637903, "activation_energy_ref": 125.77994210348697, "activation_energy_abs_error": 24.00101964289206, "enthalpy_of_reaction_pred": 113.3209742155741, "enthalpy_of_reaction_ref": 84.18293452827493, "enthalpy_of_reaction_abs_error": 29.13803968729917 }, "011510": { "activation_energy_pred": 107.03787568493863, "activation_energy_ref": 81.85732595587615, "activation_energy_abs_error": 25.180549729062477, "enthalpy_of_reaction_pred": 85.17089119300363, "enthalpy_of_reaction_ref": 63.53524702100549, "enthalpy_of_reaction_abs_error": 21.635644171998138 }, "007475": { "activation_energy_pred": 179.80021028159535, "activation_energy_ref": 134.37009556064731, "activation_energy_abs_error": 45.43011472094804, "enthalpy_of_reaction_pred": 45.89589535995037, "enthalpy_of_reaction_ref": 45.24732813195442, "enthalpy_of_reaction_abs_error": 0.6485672279959545 }, "002107": { "activation_energy_pred": 71.1859299474163, "activation_energy_ref": 66.44184161932208, "activation_energy_abs_error": 4.744088328094222, "enthalpy_of_reaction_pred": 41.369362009951146, "enthalpy_of_reaction_ref": 36.10890015179757, "enthalpy_of_reaction_abs_error": 5.260461858153576 }, "006795": { "activation_energy_pred": 137.73272621270735, "activation_energy_ref": 92.67984121054178, "activation_energy_abs_error": 45.05288500216557, "enthalpy_of_reaction_pred": 57.651370030187536, "enthalpy_of_reaction_ref": 59.10993854975095, "enthalpy_of_reaction_abs_error": 1.4585685195634142 }, "011722": { "activation_energy_pred": 85.59877245497773, "activation_energy_ref": 83.67357763947803, "activation_energy_abs_error": 1.925194815499708, "enthalpy_of_reaction_pred": 43.869089382351376, "enthalpy_of_reaction_ref": 42.4904990180803, "enthalpy_of_reaction_abs_error": 1.3785903642710764 }, "007647": { "activation_energy_pred": 97.33172705874313, "activation_energy_ref": 100.22114336816594, "activation_energy_abs_error": 2.8894163094228134, "enthalpy_of_reaction_pred": 53.66531827417202, "enthalpy_of_reaction_ref": 51.54142218577908, "enthalpy_of_reaction_abs_error": 2.1238960883929394 }, "002335": { "activation_energy_pred": 93.62717613301356, "activation_energy_ref": 70.15299262845656, "activation_energy_abs_error": 23.474183504557004, "enthalpy_of_reaction_pred": 34.79350261588115, "enthalpy_of_reaction_ref": -1.3960556046222337, "enthalpy_of_reaction_abs_error": 36.189558220503386 }, "000462": { "activation_energy_pred": 168.78789780318039, "activation_energy_ref": 116.81759208306903, "activation_energy_abs_error": 51.970305720111355, "enthalpy_of_reaction_pred": 122.92578254285036, "enthalpy_of_reaction_ref": 87.41381917102262, "enthalpy_of_reaction_abs_error": 35.51196337182773 }, "005110": { "activation_energy_pred": 82.94140461762436, "activation_energy_ref": 93.18117884229287, "activation_energy_abs_error": 10.239774224668508, "enthalpy_of_reaction_pred": 60.98433986003511, "enthalpy_of_reaction_ref": 61.105883902462665, "enthalpy_of_reaction_abs_error": 0.12154404242755845 }, "001776": { "activation_energy_pred": 110.56226607935969, "activation_energy_ref": 94.63920138170943, "activation_energy_abs_error": 15.923064697650261, "enthalpy_of_reaction_pred": 18.545274695265107, "enthalpy_of_reaction_ref": 20.875672107446007, "enthalpy_of_reaction_abs_error": 2.3303974121809006 }, "004204": { "activation_energy_pred": 112.38639145920752, "activation_energy_ref": 78.48575193720171, "activation_energy_abs_error": 33.900639522005804, "enthalpy_of_reaction_pred": 41.89858357075718, "enthalpy_of_reaction_ref": 45.80857114173705, "enthalpy_of_reaction_abs_error": 3.9099875709798653 }, "006553": { "activation_energy_pred": 108.7719207991031, "activation_energy_ref": 73.02269211827661, "activation_energy_abs_error": 35.74922868082649, "enthalpy_of_reaction_pred": 33.50985883001704, "enthalpy_of_reaction_ref": 35.41098457953194, "enthalpy_of_reaction_abs_error": 1.9011257495149039 }, "007481": { "activation_energy_pred": 91.22878905947437, "activation_energy_ref": 63.95882845070446, "activation_energy_abs_error": 27.269960608769907, "enthalpy_of_reaction_pred": 62.245463579456555, "enthalpy_of_reaction_ref": 59.73790344718145, "enthalpy_of_reaction_abs_error": 2.5075601322751027 }, "010436": { "activation_energy_pred": 103.88506638639956, "activation_energy_ref": 94.06139689154224, "activation_energy_abs_error": 9.823669494857313, "enthalpy_of_reaction_pred": 33.41977856436279, "enthalpy_of_reaction_ref": 34.53910192666808, "enthalpy_of_reaction_abs_error": 1.1193233623052947 }, "003021": { "activation_energy_pred": 117.10434537378023, "activation_energy_ref": 97.77289378384012, "activation_energy_abs_error": 19.331451589940116, "enthalpy_of_reaction_pred": 16.360828252712963, "enthalpy_of_reaction_ref": 18.29563813385903, "enthalpy_of_reaction_abs_error": 1.934809881146066 }, "006761": { "activation_energy_pred": 103.34458479238674, "activation_energy_ref": 102.01713515605661, "activation_energy_abs_error": 1.3274496363301296, "enthalpy_of_reaction_pred": 17.115250477712834, "enthalpy_of_reaction_ref": 20.69728077139007, "enthalpy_of_reaction_abs_error": 3.582030293677235 }, "010604": { "activation_energy_pred": 155.79381947996444, "activation_energy_ref": 148.6317491530208, "activation_energy_abs_error": 7.162070326943649, "enthalpy_of_reaction_pred": 108.61428033417906, "enthalpy_of_reaction_ref": 101.40708458665176, "enthalpy_of_reaction_abs_error": 7.207195747527294 }, "009729": { "activation_energy_pred": 77.4465084116382, "activation_energy_ref": 60.36414564293227, "activation_energy_abs_error": 17.082362768705934, "enthalpy_of_reaction_pred": 27.33936063150759, "enthalpy_of_reaction_ref": 17.340977195242886, "enthalpy_of_reaction_abs_error": 9.998383436264703 }, "003213": { "activation_energy_pred": 76.0390042604995, "activation_energy_ref": 98.63682570381206, "activation_energy_abs_error": 22.59782144331257, "enthalpy_of_reaction_pred": 45.749514928262215, "enthalpy_of_reaction_ref": 47.33520380750997, "enthalpy_of_reaction_abs_error": 1.5856888792477548 }, "000496": { "activation_energy_pred": 137.31610498396913, "activation_energy_ref": 128.0864865622134, "activation_energy_abs_error": 9.229618421755731, "enthalpy_of_reaction_pred": 73.5167568216857, "enthalpy_of_reaction_ref": 60.16895882820245, "enthalpy_of_reaction_abs_error": 13.347797993483255 }, "001544": { "activation_energy_pred": 112.97191318607656, "activation_energy_ref": 112.6126882115932, "activation_energy_abs_error": 0.359224974483368, "enthalpy_of_reaction_pred": 89.49474394528079, "enthalpy_of_reaction_ref": 72.18614766011888, "enthalpy_of_reaction_abs_error": 17.30859628516191 }, "004036": { "activation_energy_pred": 55.039042325661285, "activation_energy_ref": 46.70107099413872, "activation_energy_abs_error": 8.337971331522567, "enthalpy_of_reaction_pred": 9.953869356773794, "enthalpy_of_reaction_ref": 9.522929878236027, "enthalpy_of_reaction_abs_error": 0.43093947853776626 }, "010260": { "activation_energy_pred": 98.77301130950218, "activation_energy_ref": 102.7788110851543, "activation_energy_abs_error": 4.005799775652122, "enthalpy_of_reaction_pred": 86.61217544376268, "enthalpy_of_reaction_ref": 68.92868686260772, "enthalpy_of_reaction_abs_error": 17.68348858115496 }, "006305": { "activation_energy_pred": 85.41861192364013, "activation_energy_ref": 85.52486606224556, "activation_energy_abs_error": 0.10625413860543631, "enthalpy_of_reaction_pred": 63.68674783021561, "enthalpy_of_reaction_ref": 52.70214587022201, "enthalpy_of_reaction_abs_error": 10.984601959993597 }, "003677": { "activation_energy_pred": 98.68293104384793, "activation_energy_ref": 87.07062138829497, "activation_energy_abs_error": 11.612309655552963, "enthalpy_of_reaction_pred": 13.669680315739242, "enthalpy_of_reaction_ref": 14.086581091105472, "enthalpy_of_reaction_abs_error": 0.41690077536622994 }, "001120": { "activation_energy_pred": 119.85179347681697, "activation_energy_ref": 107.20825860876357, "activation_energy_abs_error": 12.643534868053393, "enthalpy_of_reaction_pred": 45.60313449654495, "enthalpy_of_reaction_ref": 38.75668180276989, "enthalpy_of_reaction_abs_error": 6.846452693775063 }, "005580": { "activation_energy_pred": 110.2469851494825, "activation_energy_ref": 110.85647870309185, "activation_energy_abs_error": 0.6094935536093544, "enthalpy_of_reaction_pred": 90.1027857385634, "enthalpy_of_reaction_ref": 83.50380621248041, "enthalpy_of_reaction_abs_error": 6.598979526082985 }, "004452": { "activation_energy_pred": 56.60418694175314, "activation_energy_ref": 65.81473584505147, "activation_energy_abs_error": 9.210548903298331, "enthalpy_of_reaction_pred": -48.553263197274646, "enthalpy_of_reaction_ref": -44.3365604126011, "enthalpy_of_reaction_abs_error": 4.216702784673544 }, "001312": { "activation_energy_pred": 107.75851781031815, "activation_energy_ref": 77.04198296117829, "activation_energy_abs_error": 30.71653484913986, "enthalpy_of_reaction_pred": 87.44541790123913, "enthalpy_of_reaction_ref": 74.18893945473246, "enthalpy_of_reaction_abs_error": 13.256478446506662 }, "004660": { "activation_energy_pred": 79.64221488739713, "activation_energy_ref": 71.01774495423888, "activation_energy_abs_error": 8.624469933158252, "enthalpy_of_reaction_pred": 58.23689175705658, "enthalpy_of_reaction_ref": 54.0789892062312, "enthalpy_of_reaction_abs_error": 4.1579025508253835 }, "010052": { "activation_energy_pred": 110.16816491703503, "activation_energy_ref": 103.42597651673714, "activation_energy_abs_error": 6.742188400297891, "enthalpy_of_reaction_pred": 2.4546872395731043, "enthalpy_of_reaction_ref": 2.7920473287813365, "enthalpy_of_reaction_abs_error": 0.33736008920823224 }, "008891": { "activation_energy_pred": 120.34723493800266, "activation_energy_ref": 88.63102196913678, "activation_energy_abs_error": 31.716212968865875, "enthalpy_of_reaction_pred": 89.53978407810791, "enthalpy_of_reaction_ref": 75.66069303045515, "enthalpy_of_reaction_abs_error": 13.879091047652764 }, "009943": { "activation_energy_pred": 100.52957649010932, "activation_energy_ref": 95.54581461200723, "activation_energy_abs_error": 4.9837618781020865, "enthalpy_of_reaction_pred": 22.925427613547072, "enthalpy_of_reaction_ref": 22.20181449962547, "enthalpy_of_reaction_abs_error": 0.7236131139216013 }, "011180": { "activation_energy_pred": 71.79397174069891, "activation_energy_ref": 61.520677752560005, "activation_energy_abs_error": 10.273293988138903, "enthalpy_of_reaction_pred": -9.008026567229535, "enthalpy_of_reaction_ref": -11.762432858697139, "enthalpy_of_reaction_abs_error": 2.7544062914676033 }, "006137": { "activation_energy_pred": 95.12476054980652, "activation_energy_ref": 91.66371101481491, "activation_energy_abs_error": 3.4610495349916164, "enthalpy_of_reaction_pred": 102.53386240132386, "enthalpy_of_reaction_ref": 74.53264859490446, "enthalpy_of_reaction_abs_error": 28.0012138064194 }, "003445": { "activation_energy_pred": 111.50810886890395, "activation_energy_ref": 109.17575287123327, "activation_energy_abs_error": 2.3323559976706747, "enthalpy_of_reaction_pred": 91.05988856134354, "enthalpy_of_reaction_ref": 97.59841383973253, "enthalpy_of_reaction_abs_error": 6.538525278388988 }, "002597": { "activation_energy_pred": 84.43898903441732, "activation_energy_ref": 79.19501513935393, "activation_energy_abs_error": 5.243973895063391, "enthalpy_of_reaction_pred": -4.211252420180244, "enthalpy_of_reaction_ref": -5.904883011069614, "enthalpy_of_reaction_abs_error": 1.69363059088937 }, "005913": { "activation_energy_pred": 136.58420282541192, "activation_energy_ref": 115.63556307222461, "activation_energy_abs_error": 20.948639753187308, "enthalpy_of_reaction_pred": 62.33554384513991, "enthalpy_of_reaction_ref": 64.08030242050881, "enthalpy_of_reaction_abs_error": 1.7447585753689054 }, "007678": { "activation_energy_pred": 76.86098668476916, "activation_energy_ref": 51.547733362036524, "activation_energy_abs_error": 25.313253322732635, "enthalpy_of_reaction_pred": -25.560275384457782, "enthalpy_of_reaction_ref": -23.308643405413022, "enthalpy_of_reaction_abs_error": 2.2516319790447596 }, "008630": { "activation_energy_pred": 109.13224186180742, "activation_energy_ref": 86.61679143022047, "activation_energy_abs_error": 22.51545043158694, "enthalpy_of_reaction_pred": 44.814932171895634, "enthalpy_of_reaction_ref": 42.88082909840159, "enthalpy_of_reaction_abs_error": 1.9341030734940432 }, "002904": { "activation_energy_pred": 131.16812685187324, "activation_energy_ref": 102.51115552560077, "activation_energy_abs_error": 28.65697132627247, "enthalpy_of_reaction_pred": 48.249242300662445, "enthalpy_of_reaction_ref": 16.766534335853066, "enthalpy_of_reaction_abs_error": 31.48270796480938 }, "006598": { "activation_energy_pred": 104.89846937521361, "activation_energy_ref": 92.17333214782411, "activation_energy_abs_error": 12.725137227389496, "enthalpy_of_reaction_pred": 112.93813308645622, "enthalpy_of_reaction_ref": 77.76040416178876, "enthalpy_of_reaction_abs_error": 35.17772892466746 }, "002138": { "activation_energy_pred": 62.22294351304299, "activation_energy_ref": 70.79199447587598, "activation_energy_abs_error": 8.56905096283299, "enthalpy_of_reaction_pred": -26.855179203499574, "enthalpy_of_reaction_ref": -22.83892296277918, "enthalpy_of_reaction_abs_error": 4.016256240720395 }, "008402": { "activation_energy_pred": 117.46466643648455, "activation_energy_ref": 88.53494663262973, "activation_energy_abs_error": 28.929719803854823, "enthalpy_of_reaction_pred": 101.25021861548885, "enthalpy_of_reaction_ref": 87.3395507291716, "enthalpy_of_reaction_abs_error": 13.910667886317242 }, "010099": { "activation_energy_pred": 91.0261084616941, "activation_energy_ref": 70.53017845662544, "activation_energy_abs_error": 20.495930005068658, "enthalpy_of_reaction_pred": 31.032651524059474, "enthalpy_of_reaction_ref": 35.30442920769565, "enthalpy_of_reaction_abs_error": 4.271777683636174 }, "009988": { "activation_energy_pred": 86.81485604151385, "activation_energy_ref": 70.15882451302605, "activation_energy_abs_error": 16.6560315284878, "enthalpy_of_reaction_pred": -6.801060058263829, "enthalpy_of_reaction_ref": -3.382377221423667, "enthalpy_of_reaction_abs_error": 3.418682836840162 }, "007812": { "activation_energy_pred": 113.36601434840122, "activation_energy_ref": 112.4102599377511, "activation_energy_abs_error": 0.9557544106501155, "enthalpy_of_reaction_pred": 90.03522553932271, "enthalpy_of_reaction_ref": 93.82655499351677, "enthalpy_of_reaction_abs_error": 3.791329454194056 }, "008066": { "activation_energy_pred": 115.91078185362858, "activation_energy_ref": 82.69350733715692, "activation_energy_abs_error": 33.21727451647166, "enthalpy_of_reaction_pred": 85.91405338479672, "enthalpy_of_reaction_ref": 71.57116844327538, "enthalpy_of_reaction_abs_error": 14.342884941521334 }, "005779": { "activation_energy_pred": 71.47869081085082, "activation_energy_ref": 61.91380759185995, "activation_energy_abs_error": 9.564883218990872, "enthalpy_of_reaction_pred": 25.51523525165976, "enthalpy_of_reaction_ref": 24.306892405526014, "enthalpy_of_reaction_abs_error": 1.2083428461337462 }, "000039": { "activation_energy_pred": 121.72095898949192, "activation_energy_ref": 121.40025331825018, "activation_energy_abs_error": 0.32070567124173976, "enthalpy_of_reaction_pred": 27.519521162845194, "enthalpy_of_reaction_ref": 30.38542679726379, "enthalpy_of_reaction_abs_error": 2.8659056344185956 }, "004499": { "activation_energy_pred": 89.1231628493988, "activation_energy_ref": 87.95671644000686, "activation_energy_abs_error": 1.1664464093919378, "enthalpy_of_reaction_pred": 21.07878216728568, "enthalpy_of_reaction_ref": 19.268374294042587, "enthalpy_of_reaction_abs_error": 1.8104078732430935 }, "000805": { "activation_energy_pred": 90.44058673482505, "activation_energy_ref": 68.91205623064889, "activation_energy_abs_error": 21.52853050417616, "enthalpy_of_reaction_pred": 60.66905893018702, "enthalpy_of_reaction_ref": 26.021373602270614, "enthalpy_of_reaction_abs_error": 34.647685327916406 }, "011379": { "activation_energy_pred": 82.15320229300414, "activation_energy_ref": 51.494267235073494, "activation_energy_abs_error": 30.65893505793065, "enthalpy_of_reaction_pred": -30.987611391203245, "enthalpy_of_reaction_ref": -32.587783351773396, "enthalpy_of_reaction_abs_error": 1.600171960570151 }, "008254": { "activation_energy_pred": 141.74129803513642, "activation_energy_ref": 140.8491416873003, "activation_energy_abs_error": 0.892156347836135, "enthalpy_of_reaction_pred": 51.72859256222728, "enthalpy_of_reaction_ref": 59.713467476191, "enthalpy_of_reaction_abs_error": 7.984874913963722 }, "009386": { "activation_energy_pred": 113.34349428198766, "activation_energy_ref": 77.2801479609916, "activation_energy_abs_error": 36.06334632099606, "enthalpy_of_reaction_pred": 19.209616654581623, "enthalpy_of_reaction_ref": 19.461940440145554, "enthalpy_of_reaction_abs_error": 0.25232378556393087 }, "006108": { "activation_energy_pred": 108.74940073268954, "activation_energy_ref": 76.13143574868445, "activation_energy_abs_error": 32.617964984005084, "enthalpy_of_reaction_pred": 16.56350885046413, "enthalpy_of_reaction_ref": 20.404240383853903, "enthalpy_of_reaction_abs_error": 3.8407315333897714 }, "008092": { "activation_energy_pred": 124.58100742459646, "activation_energy_ref": 92.57467834482668, "activation_energy_abs_error": 32.006329079769785, "enthalpy_of_reaction_pred": 76.05026429370628, "enthalpy_of_reaction_ref": 31.89731223793933, "enthalpy_of_reaction_abs_error": 44.152952055766946 }, "010851": { "activation_energy_pred": 91.0261084616941, "activation_energy_ref": 86.40263789132587, "activation_energy_abs_error": 4.623470570368227, "enthalpy_of_reaction_pred": 75.08190143774846, "enthalpy_of_reaction_ref": 48.65642476847279, "enthalpy_of_reaction_abs_error": 26.425476669275668 }, "009140": { "activation_energy_pred": 87.42289783482556, "activation_energy_ref": 81.17113589978544, "activation_energy_abs_error": 6.251761935040122, "enthalpy_of_reaction_pred": 32.29377524345182, "enthalpy_of_reaction_ref": 32.4729102794081, "enthalpy_of_reaction_abs_error": 0.17913503595627844 }, "006934": { "activation_energy_pred": 57.31356903392589, "activation_energy_ref": 46.9043725101219, "activation_energy_abs_error": 10.409196523803985, "enthalpy_of_reaction_pred": 13.466999717988074, "enthalpy_of_reaction_ref": 12.905587345332606, "enthalpy_of_reaction_abs_error": 0.5614123726554681 }, "001923": { "activation_energy_pred": 109.06468166255218, "activation_energy_ref": 97.91445615096018, "activation_energy_abs_error": 11.150225511591998, "enthalpy_of_reaction_pred": 25.19995432178257, "enthalpy_of_reaction_ref": 25.007842927225283, "enthalpy_of_reaction_abs_error": 0.19211139455728699 }, "003648": { "activation_energy_pred": 60.06101713690441, "activation_energy_ref": 31.11170680070063, "activation_energy_abs_error": 28.94931033620378, "enthalpy_of_reaction_pred": -5.078274977277033, "enthalpy_of_reaction_ref": -1.1386271941883024, "enthalpy_of_reaction_abs_error": 3.9396477830887306 }, "009372": { "activation_energy_pred": 96.47596453485312, "activation_energy_ref": 82.87926569682895, "activation_energy_abs_error": 13.596698838024167, "enthalpy_of_reaction_pred": 16.259487953822827, "enthalpy_of_reaction_ref": 15.005959557835013, "enthalpy_of_reaction_abs_error": 1.2535283959878143 }, "004835": { "activation_energy_pred": 134.42227644924424, "activation_energy_ref": 125.62861066919868, "activation_energy_abs_error": 8.793665780045558, "enthalpy_of_reaction_pred": 33.58867906249361, "enthalpy_of_reaction_ref": 35.535853312700056, "enthalpy_of_reaction_abs_error": 1.9471742502064444 }, "004009": { "activation_energy_pred": 68.95644337203703, "activation_energy_ref": 56.847767731553176, "activation_energy_abs_error": 12.108675640483852, "enthalpy_of_reaction_pred": 5.945297534373822, "enthalpy_of_reaction_ref": 7.4864679972524755, "enthalpy_of_reaction_abs_error": 1.5411704628786538 }, "009716": { "activation_energy_pred": 99.78641429831623, "activation_energy_ref": 83.13659288999042, "activation_energy_abs_error": 16.649821408325806, "enthalpy_of_reaction_pred": 1.598924715683097, "enthalpy_of_reaction_ref": 3.71719881973695, "enthalpy_of_reaction_abs_error": 2.118274104053853 }, "003822": { "activation_energy_pred": 97.01644612889504, "activation_energy_ref": 92.67572807430406, "activation_energy_abs_error": 4.34071805459098, "enthalpy_of_reaction_pred": 40.569899652095046, "enthalpy_of_reaction_ref": 38.68404745828593, "enthalpy_of_reaction_abs_error": 1.8858521938091144 }, "010409": { "activation_energy_pred": 186.73639073834056, "activation_energy_ref": 141.5429776951205, "activation_energy_abs_error": 45.19341304322006, "enthalpy_of_reaction_pred": 123.07216297456762, "enthalpy_of_reaction_ref": 80.0296053448692, "enthalpy_of_reaction_abs_error": 43.04255762969842 }, "009524": { "activation_energy_pred": 115.86574172080145, "activation_energy_ref": 92.97794308926677, "activation_energy_abs_error": 22.88779863153468, "enthalpy_of_reaction_pred": 19.70505811579642, "enthalpy_of_reaction_ref": 9.759466051706113, "enthalpy_of_reaction_abs_error": 9.945592064090306 }, "001749": { "activation_energy_pred": 106.8689751868078, "activation_energy_ref": 92.48200636863476, "activation_energy_abs_error": 14.386968818173045, "enthalpy_of_reaction_pred": 23.57850953968591, "enthalpy_of_reaction_ref": 25.837677489587804, "enthalpy_of_reaction_abs_error": 2.2591679499018937 }, "001315": { "activation_energy_pred": 138.39706817205297, "activation_energy_ref": 93.172609635978, "activation_energy_abs_error": 45.22445853607496, "enthalpy_of_reaction_pred": 17.62195197213441, "enthalpy_of_reaction_ref": 13.105679024971323, "enthalpy_of_reaction_abs_error": 4.516272947163088 }, "004667": { "activation_energy_pred": 116.39496328163659, "activation_energy_ref": 101.28332648248761, "activation_energy_abs_error": 15.111636799148982, "enthalpy_of_reaction_pred": 101.18265841624816, "enthalpy_of_reaction_ref": 97.6141891136067, "enthalpy_of_reaction_abs_error": 3.5684693026414607 }, "008896": { "activation_energy_pred": 49.3189454555104, "activation_energy_ref": 42.933129501121584, "activation_energy_abs_error": 6.385815954388818, "enthalpy_of_reaction_pred": 20.58334070609999, "enthalpy_of_reaction_ref": 24.019198398455046, "enthalpy_of_reaction_abs_error": 3.4358576923550572 }, "010055": { "activation_energy_pred": 100.70973702147603, "activation_energy_ref": 74.43395390844671, "activation_energy_abs_error": 26.27578311302932, "enthalpy_of_reaction_pred": 85.68885272063198, "enthalpy_of_reaction_ref": 70.46328651389922, "enthalpy_of_reaction_abs_error": 15.225566206732765 }, "006130": { "activation_energy_pred": 106.92527535284171, "activation_energy_ref": 100.62188119476195, "activation_energy_abs_error": 6.303394158079755, "enthalpy_of_reaction_pred": 28.70182464979007, "enthalpy_of_reaction_ref": 26.711624397605192, "enthalpy_of_reaction_abs_error": 1.9902002521848772 }, "011187": { "activation_energy_pred": 86.74729584230226, "activation_energy_ref": 57.61612513026921, "activation_energy_abs_error": 29.131170712033054, "enthalpy_of_reaction_pred": 40.491079419647576, "enthalpy_of_reaction_ref": 7.845592471858254, "enthalpy_of_reaction_abs_error": 32.64548694778932 }, "009944": { "activation_energy_pred": 92.57999304452096, "activation_energy_ref": 58.88652868170175, "activation_energy_abs_error": 33.69346436281921, "enthalpy_of_reaction_pred": 77.9419498728239, "enthalpy_of_reaction_ref": 45.05815555600566, "enthalpy_of_reaction_abs_error": 32.88379431681824 }, "003442": { "activation_energy_pred": 143.37400285043987, "activation_energy_ref": 113.29053778864909, "activation_energy_abs_error": 30.083465061790776, "enthalpy_of_reaction_pred": 100.8448574199574, "enthalpy_of_reaction_ref": 55.583227440249175, "enthalpy_of_reaction_abs_error": 45.26162997970823 }, "010869": { "activation_energy_pred": 114.176736739435, "activation_energy_ref": 76.5780586351757, "activation_energy_abs_error": 37.59867810425931, "enthalpy_of_reaction_pred": 46.436376953992294, "enthalpy_of_reaction_ref": 59.967376625339966, "enthalpy_of_reaction_abs_error": 13.530999671347672 }, "009178": { "activation_energy_pred": 95.44004147965461, "activation_energy_ref": 66.27849896386033, "activation_energy_abs_error": 29.16154251579428, "enthalpy_of_reaction_pred": 40.58115968530183, "enthalpy_of_reaction_ref": 43.64146135371993, "enthalpy_of_reaction_abs_error": 3.0603016684181057 }, "002590": { "activation_energy_pred": 127.28341539474786, "activation_energy_ref": 104.27211239413009, "activation_energy_abs_error": 23.011303000617772, "enthalpy_of_reaction_pred": -1.5201044832065236, "enthalpy_of_reaction_ref": 0.4229759457812179, "enthalpy_of_reaction_abs_error": 1.9430804289877415 }, "010267": { "activation_energy_pred": 115.7756614551181, "activation_energy_ref": 95.89864366076654, "activation_energy_abs_error": 19.87701779435156, "enthalpy_of_reaction_pred": -5.630016604525736, "enthalpy_of_reaction_ref": -5.3469423324859235, "enthalpy_of_reaction_abs_error": 0.28307427203981206 }, "006302": { "activation_energy_pred": 101.4641592464759, "activation_energy_ref": 88.76920143282041, "activation_energy_abs_error": 12.694957813655492, "enthalpy_of_reaction_pred": 19.85143854751368, "enthalpy_of_reaction_ref": 17.419700263882987, "enthalpy_of_reaction_abs_error": 2.4317382836306933 }, "008298": { "activation_energy_pred": 103.95262658564025, "activation_energy_ref": 100.60608383262297, "activation_energy_abs_error": 3.3465427530172747, "enthalpy_of_reaction_pred": 98.09740931694978, "enthalpy_of_reaction_ref": 79.60278471140191, "enthalpy_of_reaction_abs_error": 18.49462460554787 }, "003670": { "activation_energy_pred": 128.21799815111444, "activation_energy_ref": 130.92628491294454, "activation_energy_abs_error": 2.708286761830095, "enthalpy_of_reaction_pred": 98.43521031324053, "enthalpy_of_reaction_ref": 94.47119764887611, "enthalpy_of_reaction_abs_error": 3.964012664364418 }, "001127": { "activation_energy_pred": 107.30811648195959, "activation_energy_ref": 80.63403311581351, "activation_energy_abs_error": 26.67408336614608, "enthalpy_of_reaction_pred": 72.5371339325211, "enthalpy_of_reaction_ref": 49.357751795934746, "enthalpy_of_reaction_abs_error": 23.179382136586355 }, "005587": { "activation_energy_pred": 130.66142535745166, "activation_energy_ref": 115.3144976105541, "activation_energy_abs_error": 15.346927746897563, "enthalpy_of_reaction_pred": 19.468597418395802, "enthalpy_of_reaction_ref": 20.064891555855866, "enthalpy_of_reaction_abs_error": 0.5962941374600632 }, "004455": { "activation_energy_pred": 99.35853303640033, "activation_energy_ref": 90.22750170793734, "activation_energy_abs_error": 9.131031328462996, "enthalpy_of_reaction_pred": 27.102899934106972, "enthalpy_of_reaction_ref": 25.948538203840144, "enthalpy_of_reaction_abs_error": 1.154361730266828 }, "006766": { "activation_energy_pred": 114.62713806782267, "activation_energy_ref": 100.79441824412788, "activation_energy_abs_error": 13.832719823694788, "enthalpy_of_reaction_pred": 27.96992249120376, "enthalpy_of_reaction_ref": 28.72236422690912, "enthalpy_of_reaction_abs_error": 0.7524417357053608 }, "010603": { "activation_energy_pred": 75.19450176981627, "activation_energy_ref": 61.925365625706036, "activation_energy_abs_error": 13.269136144110234, "enthalpy_of_reaction_pred": -2.2069665089657065, "enthalpy_of_reaction_ref": -2.031000289716758, "enthalpy_of_reaction_abs_error": 0.17596621924894862 }, "003214": { "activation_energy_pred": 103.56978545655147, "activation_energy_ref": 103.69235321198357, "activation_energy_abs_error": 0.12256775543210097, "enthalpy_of_reaction_pred": 56.30016604511184, "enthalpy_of_reaction_ref": 61.123262964974856, "enthalpy_of_reaction_abs_error": 4.823096919863019 }, "000491": { "activation_energy_pred": 115.44912049206323, "activation_energy_ref": 117.50281269979314, "activation_energy_abs_error": 2.0536922077299096, "enthalpy_of_reaction_pred": 57.53876969809062, "enthalpy_of_reaction_ref": 55.444029654201586, "enthalpy_of_reaction_abs_error": 2.0947400438890327 }, "001543": { "activation_energy_pred": 138.08178724219033, "activation_energy_ref": 120.28700894414214, "activation_energy_abs_error": 17.794778298048186, "enthalpy_of_reaction_pred": 85.13711109338328, "enthalpy_of_reaction_ref": 67.69264378347725, "enthalpy_of_reaction_abs_error": 17.44446730990603 }, "004031": { "activation_energy_pred": 88.43630082361051, "activation_energy_ref": 76.20255515983445, "activation_energy_abs_error": 12.233745663776062, "enthalpy_of_reaction_pred": 48.11412190212286, "enthalpy_of_reaction_ref": 40.11719125599484, "enthalpy_of_reaction_abs_error": 7.996930646128021 }, "001771": { "activation_energy_pred": 99.30223287033732, "activation_energy_ref": 78.93301149469335, "activation_energy_abs_error": 20.369221375643974, "enthalpy_of_reaction_pred": 28.150083022541367, "enthalpy_of_reaction_ref": 31.347477977426024, "enthalpy_of_reaction_abs_error": 3.1973949548846576 }, "004203": { "activation_energy_pred": 110.53974601291702, "activation_energy_ref": 107.18586637327098, "activation_energy_abs_error": 3.3538796396460384, "enthalpy_of_reaction_pred": 69.02400357127772, "enthalpy_of_reaction_ref": 72.94055477075744, "enthalpy_of_reaction_abs_error": 3.916551199479727 }, "006554": { "activation_energy_pred": 119.62659281262313, "activation_energy_ref": 93.7243321351707, "activation_energy_abs_error": 25.902260677452432, "enthalpy_of_reaction_pred": -33.217097966582514, "enthalpy_of_reaction_ref": -23.51643619473907, "enthalpy_of_reaction_abs_error": 9.700661771843443 }, "010431": { "activation_energy_pred": 115.66306112305028, "activation_energy_ref": 101.8387121935375, "activation_energy_abs_error": 13.82434892951278, "enthalpy_of_reaction_pred": 19.164576521754498, "enthalpy_of_reaction_ref": 18.351224176061805, "enthalpy_of_reaction_abs_error": 0.8133523456926923 }, "007486": { "activation_energy_pred": 90.08026567214984, "activation_energy_ref": 68.8192692946177, "activation_energy_abs_error": 21.260996377532138, "enthalpy_of_reaction_pred": 60.218657601828454, "enthalpy_of_reaction_ref": 25.613312238361686, "enthalpy_of_reaction_abs_error": 34.60534536346677 }, "003026": { "activation_energy_pred": 54.46478063202812, "activation_energy_ref": 39.87620139692444, "activation_energy_abs_error": 14.58857923510368, "enthalpy_of_reaction_pred": -5.033234844420804, "enthalpy_of_reaction_ref": -5.11016619935981, "enthalpy_of_reaction_abs_error": 0.07693135493900627 }, "011725": { "activation_energy_pred": 106.9928355521115, "activation_energy_ref": 66.15104715080815, "activation_energy_abs_error": 40.84178840130335, "enthalpy_of_reaction_pred": 93.43575556844007, "enthalpy_of_reaction_ref": 60.93341682042228, "enthalpy_of_reaction_abs_error": 32.50233874801779 }, "006792": { "activation_energy_pred": 110.97888730809791, "activation_energy_ref": 92.98446184574277, "activation_energy_abs_error": 17.99442546235514, "enthalpy_of_reaction_pred": 51.435831698792754, "enthalpy_of_reaction_ref": 54.98609170562122, "enthalpy_of_reaction_abs_error": 3.5502600068284664 }, "007640": { "activation_energy_pred": 64.67763075258699, "activation_energy_ref": 54.948471949232044, "activation_energy_abs_error": 9.729158803354949, "enthalpy_of_reaction_pred": -63.67548779700883, "enthalpy_of_reaction_ref": -59.7466967998771, "enthalpy_of_reaction_abs_error": 3.9287909971317276 }, "002332": { "activation_energy_pred": 115.20139976148494, "activation_energy_ref": 109.92595711172908, "activation_energy_abs_error": 5.27544264975586, "enthalpy_of_reaction_pred": 31.944714214012492, "enthalpy_of_reaction_ref": 35.28452906321036, "enthalpy_of_reaction_abs_error": 3.3398148491978645 }, "008608": { "activation_energy_pred": 90.62074726619176, "activation_energy_ref": 71.24694485202781, "activation_energy_abs_error": 19.373802414163947, "enthalpy_of_reaction_pred": 92.19715191543219, "enthalpy_of_reaction_ref": 67.86836462756037, "enthalpy_of_reaction_abs_error": 24.32878728787182 }, "000465": { "activation_energy_pred": 113.14081368420739, "activation_energy_ref": 86.64948699442903, "activation_energy_abs_error": 26.49132668977836, "enthalpy_of_reaction_pred": 57.35860916675301, "enthalpy_of_reaction_ref": 29.03133707944653, "enthalpy_of_reaction_abs_error": 28.327272087306483 }, "005117": { "activation_energy_pred": 99.5612136341515, "activation_energy_ref": 97.53878136561252, "activation_energy_abs_error": 2.022432268538978, "enthalpy_of_reaction_pred": 83.32424574674224, "enthalpy_of_reaction_ref": 81.19852373801405, "enthalpy_of_reaction_abs_error": 2.1257220087281894 }, "000657": { "activation_energy_pred": 64.89157138357405, "activation_energy_ref": 94.1891123840469, "activation_energy_abs_error": 29.297541000472847, "enthalpy_of_reaction_pred": -31.404232619941467, "enthalpy_of_reaction_ref": -29.480793045600876, "enthalpy_of_reaction_abs_error": 1.9234395743405912 }, "001785": { "activation_energy_pred": 62.33554384512536, "activation_energy_ref": 66.59408030670602, "activation_energy_abs_error": 4.258536461580661, "enthalpy_of_reaction_pred": 42.51788539724657, "enthalpy_of_reaction_ref": 28.84447530703619, "enthalpy_of_reaction_abs_error": 13.673410090210382 }, "005325": { "activation_energy_pred": 106.83519508718746, "activation_energy_ref": 81.24255576246651, "activation_energy_abs_error": 25.59263932472095, "enthalpy_of_reaction_pred": 72.73981453027227, "enthalpy_of_reaction_ref": 50.00104963575723, "enthalpy_of_reaction_abs_error": 22.738764894515043 }, "011517": { "activation_energy_pred": 84.06740793850622, "activation_energy_ref": 66.66974658856634, "activation_energy_abs_error": 17.39766134993988, "enthalpy_of_reaction_pred": -14.70560337099596, "enthalpy_of_reaction_ref": -11.279496063129045, "enthalpy_of_reaction_abs_error": 3.426107307866914 }, "007472": { "activation_energy_pred": 132.6657112686662, "activation_energy_ref": 80.09495166907436, "activation_energy_abs_error": 52.57075959959184, "enthalpy_of_reaction_pred": 100.03413502892363, "enthalpy_of_reaction_ref": 61.71102157488349, "enthalpy_of_reaction_abs_error": 38.32311345404014 }, "002100": { "activation_energy_pred": 181.6130756282655, "activation_energy_ref": 150.02365585343796, "activation_energy_abs_error": 31.589419774827547, "enthalpy_of_reaction_pred": 79.01165302770096, "enthalpy_of_reaction_ref": 83.11618659645319, "enthalpy_of_reaction_abs_error": 4.104533568752231 }, "000233": { "activation_energy_pred": 96.87006569720688, "activation_energy_ref": 89.84034695086302, "activation_energy_abs_error": 7.02971874634386, "enthalpy_of_reaction_pred": 18.883075691526756, "enthalpy_of_reaction_ref": 19.30008648816147, "enthalpy_of_reaction_abs_error": 0.4170107966347132 }, "005741": { "activation_energy_pred": 85.57625238853507, "activation_energy_ref": 61.69974817932234, "activation_energy_abs_error": 23.876504209212726, "enthalpy_of_reaction_pred": 10.87719207990449, "enthalpy_of_reaction_ref": 13.438862635375699, "enthalpy_of_reaction_abs_error": 2.56167055547121 }, "004693": { "activation_energy_pred": 94.48293865687447, "activation_energy_ref": 71.07229905715212, "activation_energy_abs_error": 23.410639599722344, "enthalpy_of_reaction_pred": 44.758632005832624, "enthalpy_of_reaction_ref": 41.084616489941254, "enthalpy_of_reaction_abs_error": 3.6740155158913694 }, "008862": { "activation_energy_pred": 94.98964015126694, "activation_energy_ref": 90.80906334819156, "activation_energy_abs_error": 4.1805768030753825, "enthalpy_of_reaction_pred": 72.55965399890556, "enthalpy_of_reaction_ref": 64.23365688245394, "enthalpy_of_reaction_abs_error": 8.325997116451617 }, "007016": { "activation_energy_pred": 170.02650145618827, "activation_energy_ref": 136.00848176106228, "activation_energy_abs_error": 34.018019695125986, "enthalpy_of_reaction_pred": 78.32479100194178, "enthalpy_of_reaction_ref": 74.2461242027639, "enthalpy_of_reaction_abs_error": 4.078666799177881 }, "011173": { "activation_energy_pred": 119.69415301186382, "activation_energy_ref": 97.41843986211461, "activation_energy_abs_error": 22.27571314974921, "enthalpy_of_reaction_pred": 75.68994323100196, "enthalpy_of_reaction_ref": 58.399573378264904, "enthalpy_of_reaction_abs_error": 17.290369852737058 }, "002564": { "activation_energy_pred": 106.81267502074479, "activation_energy_ref": 80.48677409245283, "activation_energy_abs_error": 26.325900928291958, "enthalpy_of_reaction_pred": 71.70389147501555, "enthalpy_of_reaction_ref": 49.17195998993702, "enthalpy_of_reaction_abs_error": 22.53193148507853 }, "007224": { "activation_energy_pred": 97.87220865278505, "activation_energy_ref": 82.1568273062876, "activation_energy_abs_error": 15.715381346497452, "enthalpy_of_reaction_pred": 18.218733732181136, "enthalpy_of_reaction_ref": 16.859577546740184, "enthalpy_of_reaction_abs_error": 1.359156185440952 }, "010293": { "activation_energy_pred": 70.19504702501581, "activation_energy_ref": 102.90681504376698, "activation_energy_abs_error": 32.71176801875117, "enthalpy_of_reaction_pred": 44.04924991368898, "enthalpy_of_reaction_ref": 81.80203616092331, "enthalpy_of_reaction_abs_error": 37.752786247234326 }, "011341": { "activation_energy_pred": 104.17782724983408, "activation_energy_ref": 89.72631417639786, "activation_energy_abs_error": 14.451513073436217, "enthalpy_of_reaction_pred": 91.05988856134354, "enthalpy_of_reaction_ref": 76.03154207995976, "enthalpy_of_reaction_abs_error": 15.028346481383778 }, "003684": { "activation_energy_pred": 143.19384231907316, "activation_energy_ref": 157.89419785008067, "activation_energy_abs_error": 14.700355531007517, "enthalpy_of_reaction_pred": 24.580652495264076, "enthalpy_of_reaction_ref": 24.592471329204272, "enthalpy_of_reaction_abs_error": 0.011818833940196782 }, "002756": { "activation_energy_pred": 98.34513004758628, "activation_energy_ref": 73.43549023731612, "activation_energy_abs_error": 24.909639810270164, "enthalpy_of_reaction_pred": 0.41662122873822227, "enthalpy_of_reaction_ref": -0.2030720985494554, "enthalpy_of_reaction_abs_error": 0.6196933272876777 }, "000001": { "activation_energy_pred": 99.33601296995766, "activation_energy_ref": 77.89987227882375, "activation_energy_abs_error": 21.436140691133915, "enthalpy_of_reaction_pred": 28.690564616554184, "enthalpy_of_reaction_ref": 27.420503752247896, "enthalpy_of_reaction_abs_error": 1.2700608643062878 }, "005573": { "activation_energy_pred": 92.15211178260506, "activation_energy_ref": 89.46903743501753, "activation_energy_abs_error": 2.683074347587535, "enthalpy_of_reaction_pred": 87.53549816689338, "enthalpy_of_reaction_ref": 69.61698648004676, "enthalpy_of_reaction_abs_error": 17.918511686846614 }, "003825": { "activation_energy_pred": 127.82389698878978, "activation_energy_ref": 128.30661298712948, "activation_energy_abs_error": 0.4827159983396996, "enthalpy_of_reaction_pred": 50.26478824505466, "enthalpy_of_reaction_ref": 48.310321428783936, "enthalpy_of_reaction_abs_error": 1.954466816270724 }, "009523": { "activation_energy_pred": 140.20993351869402, "activation_energy_ref": 110.03273801048636, "activation_energy_abs_error": 30.17719550820766, "enthalpy_of_reaction_pred": 42.47284526441945, "enthalpy_of_reaction_ref": 46.907531894685235, "enthalpy_of_reaction_abs_error": 4.434686630265787 }, "003019": { "activation_energy_pred": 91.8818709855841, "activation_energy_ref": 81.8611076415691, "activation_energy_abs_error": 10.020763344014995, "enthalpy_of_reaction_pred": 81.42130013441783, "enthalpy_of_reaction_ref": 67.1879973571049, "enthalpy_of_reaction_abs_error": 14.233302777312929 }, "004832": { "activation_energy_pred": 78.13337043736828, "activation_energy_ref": 62.32792668105685, "activation_energy_abs_error": 15.805443756311433, "enthalpy_of_reaction_pred": 53.609018108138116, "enthalpy_of_reaction_ref": 31.939973907225067, "enthalpy_of_reaction_abs_error": 21.66904420091305 }, "006759": { "activation_energy_pred": 111.45180870287004, "activation_energy_ref": 115.19555011932971, "activation_energy_abs_error": 3.7437414164596703, "enthalpy_of_reaction_pred": 95.34996121397126, "enthalpy_of_reaction_ref": 110.68865870501031, "enthalpy_of_reaction_abs_error": 15.338697491039056 }, "009711": { "activation_energy_pred": 117.08182530736667, "activation_energy_ref": 134.30613866780186, "activation_energy_abs_error": 17.22431336043519, "enthalpy_of_reaction_pred": 61.7275020518573, "enthalpy_of_reaction_ref": 65.0980380991532, "enthalpy_of_reaction_abs_error": 3.3705360472959 }, "001118": { "activation_energy_pred": 96.63360499980627, "activation_energy_ref": 82.2413196968555, "activation_energy_abs_error": 14.392285302950768, "enthalpy_of_reaction_pred": 34.32058122110902, "enthalpy_of_reaction_ref": 35.10151147650322, "enthalpy_of_reaction_abs_error": 0.7809302553941961 }, "001924": { "activation_energy_pred": 101.29525874831597, "activation_energy_ref": 95.15914052716107, "activation_energy_abs_error": 6.136118221154902, "enthalpy_of_reaction_pred": 112.29631119355327, "enthalpy_of_reaction_ref": 78.97362999327015, "enthalpy_of_reaction_abs_error": 33.322681200283114 }, "010258": { "activation_energy_pred": 133.88179485523142, "activation_energy_ref": 122.30852675027563, "activation_energy_abs_error": 11.573268104955787, "enthalpy_of_reaction_pred": 13.984961245616432, "enthalpy_of_reaction_ref": 17.312627573264763, "enthalpy_of_reaction_abs_error": 3.3276663276483305 }, "009375": { "activation_energy_pred": 218.039283059421, "activation_energy_ref": 173.8446309189021, "activation_energy_abs_error": 44.19465214051888, "enthalpy_of_reaction_pred": 154.33001516279182, "enthalpy_of_reaction_ref": 136.36077592076617, "enthalpy_of_reaction_abs_error": 17.96923924202565 }, "010856": { "activation_energy_pred": 80.66687790941796, "activation_energy_ref": 67.82394285700866, "activation_energy_abs_error": 12.842935052409302, "enthalpy_of_reaction_pred": -29.411206741962815, "enthalpy_of_reaction_ref": -28.939709090656834, "enthalpy_of_reaction_abs_error": 0.471497651305981 }, "008095": { "activation_energy_pred": 95.10224048336386, "activation_energy_ref": 67.84880597374286, "activation_energy_abs_error": 27.253434509621002, "enthalpy_of_reaction_pred": 19.367257119505666, "enthalpy_of_reaction_ref": 21.235152693698183, "enthalpy_of_reaction_abs_error": 1.8678955741925165 }, "006933": { "activation_energy_pred": 44.92753250399255, "activation_energy_ref": 41.654147707275115, "activation_energy_abs_error": 3.273384796717437, "enthalpy_of_reaction_pred": -1.8916855790885165, "enthalpy_of_reaction_ref": -3.397889066807693, "enthalpy_of_reaction_abs_error": 1.5062034877191763 }, "009147": { "activation_energy_pred": 86.07169384972076, "activation_energy_ref": 72.83598075993359, "activation_energy_abs_error": 13.235713089787168, "enthalpy_of_reaction_pred": 73.19021585860173, "enthalpy_of_reaction_ref": 39.7390255718492, "enthalpy_of_reaction_abs_error": 33.451190286752535 }, "004658": { "activation_energy_pred": 96.16068360500503, "activation_energy_ref": 86.52689179076697, "activation_energy_abs_error": 9.633791814238066, "enthalpy_of_reaction_pred": 87.77195886429399, "enthalpy_of_reaction_ref": 75.88452991875238, "enthalpy_of_reaction_abs_error": 11.887428945541615 }, "000802": { "activation_energy_pred": 56.93072790480801, "activation_energy_ref": 71.2318171679508, "activation_energy_abs_error": 14.301089263142785, "enthalpy_of_reaction_pred": 41.18920147858444, "enthalpy_of_reaction_ref": 64.24910026654834, "enthalpy_of_reaction_abs_error": 23.059898787963903 }, "008253": { "activation_energy_pred": 64.04706889289082, "activation_energy_ref": 75.36882006144151, "activation_energy_abs_error": 11.32175116855069, "enthalpy_of_reaction_pred": 0.06756019926979207, "enthalpy_of_reaction_ref": 5.249031530867796, "enthalpy_of_reaction_abs_error": 5.181471331598004 }, "009381": { "activation_energy_pred": 81.95052169522387, "activation_energy_ref": 50.24135456830845, "activation_energy_abs_error": 31.709167126915418, "enthalpy_of_reaction_pred": 58.43957235480775, "enthalpy_of_reaction_ref": 16.346264650084777, "enthalpy_of_reaction_abs_error": 42.093307704722974 }, "002769": { "activation_energy_pred": 134.8839378108387, "activation_energy_ref": 110.29138309904374, "activation_energy_abs_error": 24.592554711794946, "enthalpy_of_reaction_pred": 28.97206544681103, "enthalpy_of_reaction_ref": 27.54879548671306, "enthalpy_of_reaction_abs_error": 1.4232699600979686 }, "007029": { "activation_energy_pred": 119.04107108572498, "activation_energy_ref": 115.949743500154, "activation_energy_abs_error": 3.09132758557098, "enthalpy_of_reaction_pred": -1.5764046492695343, "enthalpy_of_reaction_ref": -3.4003959042893257, "enthalpy_of_reaction_abs_error": 1.8239912550197914 }, "008061": { "activation_energy_pred": 92.42235257959692, "activation_energy_ref": 68.65830772390473, "activation_energy_abs_error": 23.76404485569219, "enthalpy_of_reaction_pred": 62.853505372739164, "enthalpy_of_reaction_ref": 20.938110050890828, "enthalpy_of_reaction_abs_error": 41.91539532184834 }, "003489": { "activation_energy_pred": 99.05451213972992, "activation_energy_ref": 93.94448441342684, "activation_energy_abs_error": 5.1100277263030875, "enthalpy_of_reaction_pred": 72.39075350077474, "enthalpy_of_reaction_ref": 60.96935127465986, "enthalpy_of_reaction_abs_error": 11.421402226114878 }, "007815": { "activation_energy_pred": 156.0640602769854, "activation_energy_ref": 137.30508301628288, "activation_energy_abs_error": 18.758977260702522, "enthalpy_of_reaction_pred": 27.924882358376635, "enthalpy_of_reaction_ref": 29.153554710675962, "enthalpy_of_reaction_abs_error": 1.228672352299327 }, "002903": { "activation_energy_pred": 90.04648557252949, "activation_energy_ref": 98.14403613124159, "activation_energy_abs_error": 8.0975505587121, "enthalpy_of_reaction_pred": 77.8180895075493, "enthalpy_of_reaction_ref": 80.09254924909328, "enthalpy_of_reaction_abs_error": 2.2744597415439785 }, "011528": { "activation_energy_pred": 99.49365343488171, "activation_energy_ref": 70.86379831159138, "activation_energy_abs_error": 28.629855123290326, "enthalpy_of_reaction_pred": 92.42235257959692, "enthalpy_of_reaction_ref": 61.418844891304616, "enthalpy_of_reaction_abs_error": 31.003507688292302 }, "008405": { "activation_energy_pred": 90.5306670005084, "activation_energy_ref": 113.39368829422165, "activation_energy_abs_error": 22.863021293713246, "enthalpy_of_reaction_pred": 36.45998753080494, "enthalpy_of_reaction_ref": 33.86265809627366, "enthalpy_of_reaction_abs_error": 2.597329434531275 }, "000668": { "activation_energy_pred": 89.87758507439867, "activation_energy_ref": 88.37836896837689, "activation_energy_abs_error": 1.4992161060217768, "enthalpy_of_reaction_pred": 51.48087183164898, "enthalpy_of_reaction_ref": 52.14017745954334, "enthalpy_of_reaction_abs_error": 0.659305627894355 }, "005914": { "activation_energy_pred": 95.71028227664647, "activation_energy_ref": 75.25341837512678, "activation_energy_abs_error": 20.456863901519682, "enthalpy_of_reaction_pred": 5.13457514331094, "enthalpy_of_reaction_ref": 5.9066030144749675, "enthalpy_of_reaction_abs_error": 0.7720278711640276 }, "001588": { "activation_energy_pred": 107.07165578455897, "activation_energy_ref": 113.81483009262593, "activation_energy_abs_error": 6.743174308066955, "enthalpy_of_reaction_pred": 70.1387468589819, "enthalpy_of_reaction_ref": 52.90947461637552, "enthalpy_of_reaction_abs_error": 17.229272242606385 }, "005128": { "activation_energy_pred": 57.76397036225535, "activation_energy_ref": 57.02971930525382, "activation_energy_abs_error": 0.7342510570015293, "enthalpy_of_reaction_pred": 30.582250195700908, "enthalpy_of_reaction_ref": 18.109393768041627, "enthalpy_of_reaction_abs_error": 12.47285642765928 }, "008637": { "activation_energy_pred": 73.43793658920913, "activation_energy_ref": 59.8786717010953, "activation_energy_abs_error": 13.55926488811383, "enthalpy_of_reaction_pred": 50.692669506999664, "enthalpy_of_reaction_ref": 46.038773736858275, "enthalpy_of_reaction_abs_error": 4.653895770141389 }, "001575": { "activation_energy_pred": 146.9772134773375, "activation_energy_ref": 95.85305102038546, "activation_energy_abs_error": 51.124162456952035, "enthalpy_of_reaction_pred": 51.03047050329042, "enthalpy_of_reaction_ref": 51.97969662374817, "enthalpy_of_reaction_abs_error": 0.9492261204577517 }, "004007": { "activation_energy_pred": 68.82132297352655, "activation_energy_ref": 63.52762171445647, "activation_energy_abs_error": 5.293701259070076, "enthalpy_of_reaction_pred": 13.78228064783616, "enthalpy_of_reaction_ref": 13.653706309181871, "enthalpy_of_reaction_abs_error": 0.12857433865428902 }, "007682": { "activation_energy_pred": 82.46848322285223, "activation_energy_ref": 64.12027452155598, "activation_energy_abs_error": 18.348208701296244, "enthalpy_of_reaction_pred": 49.40902572119376, "enthalpy_of_reaction_ref": 16.38321322228876, "enthalpy_of_reaction_abs_error": 33.025812498905 }, "010635": { "activation_energy_pred": 75.39718236759654, "activation_energy_ref": 59.753227667242754, "activation_energy_abs_error": 15.643954700353788, "enthalpy_of_reaction_pred": 45.10769303533016, "enthalpy_of_reaction_ref": 44.503780950879445, "enthalpy_of_reaction_abs_error": 0.6039120844507124 }, "006750": { "activation_energy_pred": 106.58747435655096, "activation_energy_ref": 87.30830169978435, "activation_energy_abs_error": 19.279172656766605, "enthalpy_of_reaction_pred": 86.34193464674172, "enthalpy_of_reaction_ref": 51.75203512812732, "enthalpy_of_reaction_abs_error": 34.5898995186144 }, "003222": { "activation_energy_pred": 57.65137003015843, "activation_energy_ref": 126.01620399262174, "activation_energy_abs_error": 68.36483396246331, "enthalpy_of_reaction_pred": 45.8170751274738, "enthalpy_of_reaction_ref": 41.474346608505584, "enthalpy_of_reaction_abs_error": 4.342728518968215 }, "009718": { "activation_energy_pred": 63.64170769735938, "activation_energy_ref": 54.8370682511013, "activation_energy_abs_error": 8.80463944625808, "enthalpy_of_reaction_pred": 16.890049813519, "enthalpy_of_reaction_ref": 15.614646360918414, "enthalpy_of_reaction_abs_error": 1.2754034526005853 }, "010407": { "activation_energy_pred": 95.4400414796255, "activation_energy_ref": 87.73437609904795, "activation_energy_abs_error": 7.705665380577557, "enthalpy_of_reaction_pred": 49.3189454554813, "enthalpy_of_reaction_ref": 61.49892827498843, "enthalpy_of_reaction_abs_error": 12.179982819507131 }, "006562": { "activation_energy_pred": 111.60944916779408, "activation_energy_ref": 84.82605917556793, "activation_energy_abs_error": 26.783389992226148, "enthalpy_of_reaction_pred": 80.71191804224509, "enthalpy_of_reaction_ref": 63.593141545017716, "enthalpy_of_reaction_abs_error": 17.118776497227373 }, "003010": { "activation_energy_pred": 144.6351265698322, "activation_energy_ref": 130.46496544138063, "activation_energy_abs_error": 14.170161128451582, "enthalpy_of_reaction_pred": 42.90072652636445, "enthalpy_of_reaction_ref": 42.83068324942724, "enthalpy_of_reaction_abs_error": 0.0700432769372128 }, "001747": { "activation_energy_pred": 83.74086697548046, "activation_energy_ref": 80.49794733742601, "activation_energy_abs_error": 3.2429196380544454, "enthalpy_of_reaction_pred": 67.51515912127797, "enthalpy_of_reaction_ref": 66.36135506082792, "enthalpy_of_reaction_abs_error": 1.1538040604500566 }, "000695": { "activation_energy_pred": 58.98005394884967, "activation_energy_ref": 48.41945925302571, "activation_energy_abs_error": 10.560594695823966, "enthalpy_of_reaction_pred": 13.849840847105952, "enthalpy_of_reaction_ref": 14.161819788074354, "enthalpy_of_reaction_abs_error": 0.31197894096840173 }, "004235": { "activation_energy_pred": 146.2453113187512, "activation_energy_ref": 123.9427613481821, "activation_energy_abs_error": 22.30254997056909, "enthalpy_of_reaction_pred": 78.05455020492082, "enthalpy_of_reaction_ref": 56.865990229533054, "enthalpy_of_reaction_abs_error": 21.18855997538776 }, "006106": { "activation_energy_pred": 77.82934954072698, "activation_energy_ref": 67.65462147982907, "activation_energy_abs_error": 10.174728060897905, "enthalpy_of_reaction_pred": -15.358685297105694, "enthalpy_of_reaction_ref": -12.492776111408602, "enthalpy_of_reaction_abs_error": 2.8659091856970917 }, "009972": { "activation_energy_pred": 55.71464431824279, "activation_energy_ref": 44.07701516177622, "activation_energy_abs_error": 11.637629156466573, "enthalpy_of_reaction_pred": -1.3286839186621364, "enthalpy_of_reaction_ref": -1.2251864753779955, "enthalpy_of_reaction_abs_error": 0.1034974432841409 }, "010063": { "activation_energy_pred": 89.99018540646648, "activation_energy_ref": 84.92912760289619, "activation_energy_abs_error": 5.061057803570293, "enthalpy_of_reaction_pred": -2.9276086343452334, "enthalpy_of_reaction_ref": -0.17719047120772302, "enthalpy_of_reaction_abs_error": 2.7504181631375104 }, "003474": { "activation_energy_pred": 121.28181769434013, "activation_energy_ref": 98.75690202177793, "activation_energy_abs_error": 22.5249156725622, "enthalpy_of_reaction_pred": 76.33176512393402, "enthalpy_of_reaction_ref": 75.19736992121034, "enthalpy_of_reaction_abs_error": 1.134395202723681 }, "001323": { "activation_energy_pred": 92.94031410725438, "activation_energy_ref": 62.66096288943663, "activation_energy_abs_error": 30.279351217817748, "enthalpy_of_reaction_pred": 33.55489896287327, "enthalpy_of_reaction_ref": 36.07051270036027, "enthalpy_of_reaction_abs_error": 2.5156137374870013 }, "004651": { "activation_energy_pred": 55.354323255538475, "activation_energy_ref": 92.98171435832046, "activation_energy_abs_error": 37.627391102781985, "enthalpy_of_reaction_pred": 33.7800996270671, "enthalpy_of_reaction_ref": 33.57391721525346, "enthalpy_of_reaction_abs_error": 0.20618241181364283 }, "005783": { "activation_energy_pred": 90.76712769790902, "activation_energy_ref": 76.84985092520947, "activation_energy_abs_error": 13.917276772699552, "enthalpy_of_reaction_pred": 7.5554822832637, "enthalpy_of_reaction_ref": 8.942832970467862, "enthalpy_of_reaction_abs_error": 1.3873506872041617 }, "001111": { "activation_energy_pred": 103.88506638639956, "activation_energy_ref": 115.72486846023821, "activation_energy_abs_error": 11.839802073838655, "enthalpy_of_reaction_pred": 58.101771358517, "enthalpy_of_reaction_ref": 57.422381148004206, "enthalpy_of_reaction_abs_error": 0.6793902105127927 }, "004463": { "activation_energy_pred": 104.40302791402792, "activation_energy_ref": 93.95435846288456, "activation_energy_abs_error": 10.44866945114336, "enthalpy_of_reaction_pred": 40.693760017398745, "enthalpy_of_reaction_ref": 27.221161569847027, "enthalpy_of_reaction_abs_error": 13.472598447551718 }, "011383": { "activation_energy_pred": 153.1139315762266, "activation_energy_ref": 119.16484508791473, "activation_energy_abs_error": 33.94908648831188, "enthalpy_of_reaction_pred": 93.2330749706889, "enthalpy_of_reaction_ref": 78.99758058573934, "enthalpy_of_reaction_abs_error": 14.235494384949561 }, "006334": { "activation_energy_pred": 119.73919314472005, "activation_energy_ref": 121.1353911171318, "activation_energy_abs_error": 1.3961979724117555, "enthalpy_of_reaction_pred": 110.93384717527078, "enthalpy_of_reaction_ref": 97.4877366720757, "enthalpy_of_reaction_abs_error": 13.446110503195086 }, "010251": { "activation_energy_pred": 99.71885409907554, "activation_energy_ref": 104.82955740299076, "activation_energy_abs_error": 5.110703303915216, "enthalpy_of_reaction_pred": 98.32260998114361, "enthalpy_of_reaction_ref": 92.42932268313598, "enthalpy_of_reaction_abs_error": 5.893287298007635 }, "002794": { "activation_energy_pred": 95.95800300725386, "activation_energy_ref": 85.55353176075732, "activation_energy_abs_error": 10.404471246496541, "enthalpy_of_reaction_pred": 73.10013559291838, "enthalpy_of_reaction_ref": 54.68259268079419, "enthalpy_of_reaction_abs_error": 18.41754291212419 }, "003646": { "activation_energy_pred": 126.94561439848621, "activation_energy_ref": 83.98952438103152, "activation_energy_abs_error": 42.9560900174547, "enthalpy_of_reaction_pred": 87.22021723704529, "enthalpy_of_reaction_ref": 60.50807328146766, "enthalpy_of_reaction_abs_error": 26.71214395557763 }, "011145": { "activation_energy_pred": 70.78056875188486, "activation_energy_ref": 78.37845328036929, "activation_energy_abs_error": 7.597884528484428, "enthalpy_of_reaction_pred": -24.479312196403043, "enthalpy_of_reaction_ref": -23.9650852465129, "enthalpy_of_reaction_abs_error": 0.5142269498901442 }, "009986": { "activation_energy_pred": 62.335543845110806, "activation_energy_ref": 58.07445156996255, "activation_energy_abs_error": 4.261092275148258, "enthalpy_of_reaction_pred": 16.034287289628992, "enthalpy_of_reaction_ref": 14.805631934665143, "enthalpy_of_reaction_abs_error": 1.2286553549638484 }, "008854": { "activation_energy_pred": 68.05564071529079, "activation_energy_ref": 49.65133786565275, "activation_energy_abs_error": 18.404302849638043, "enthalpy_of_reaction_pred": 20.493260440416634, "enthalpy_of_reaction_ref": 9.710116825968726, "enthalpy_of_reaction_abs_error": 10.783143614447908 }, "010097": { "activation_energy_pred": 92.62503317737719, "activation_energy_ref": 62.081205150607275, "activation_energy_abs_error": 30.543828026769916, "enthalpy_of_reaction_pred": 5.2471754754078574, "enthalpy_of_reaction_ref": 4.069165168592008, "enthalpy_of_reaction_abs_error": 1.1780103068158496 }, "007020": { "activation_energy_pred": 91.83683085275698, "activation_energy_ref": 60.75483679224271, "activation_energy_abs_error": 31.081994060514262, "enthalpy_of_reaction_pred": 65.19559228021535, "enthalpy_of_reaction_ref": 34.71973711097962, "enthalpy_of_reaction_abs_error": 30.47585516923573 }, "002552": { "activation_energy_pred": 37.24818985542515, "activation_energy_ref": 18.183100212394493, "activation_energy_abs_error": 19.06508964303066, "enthalpy_of_reaction_pred": -29.884128136734944, "enthalpy_of_reaction_ref": -47.573666686046636, "enthalpy_of_reaction_abs_error": 17.689538549311692 }, "003480": { "activation_energy_pred": 118.52310955812573, "activation_energy_ref": 125.7736784296576, "activation_energy_abs_error": 7.250568871531868, "enthalpy_of_reaction_pred": 121.09039712979575, "enthalpy_of_reaction_ref": 93.7246416855487, "enthalpy_of_reaction_abs_error": 27.365755444247043 }, "008068": { "activation_energy_pred": 102.98426372968243, "activation_energy_ref": 85.88924486172618, "activation_energy_abs_error": 17.09501886795624, "enthalpy_of_reaction_pred": 9.818748958263313, "enthalpy_of_reaction_ref": 8.804898674745345, "enthalpy_of_reaction_abs_error": 1.013850283517968 }, "000205": { "activation_energy_pred": 115.06627936294535, "activation_energy_ref": 84.57006217693561, "activation_energy_abs_error": 30.496217186009744, "enthalpy_of_reaction_pred": 80.84703844075557, "enthalpy_of_reaction_ref": 50.45010054454906, "enthalpy_of_reaction_abs_error": 30.39693789620651 }, "005777": { "activation_energy_pred": 117.58852680178825, "activation_energy_ref": 96.297709237464, "activation_energy_abs_error": 21.290817564324243, "enthalpy_of_reaction_pred": -22.959207713167416, "enthalpy_of_reaction_ref": -21.854416419606423, "enthalpy_of_reaction_abs_error": 1.104791293560993 }, "000037": { "activation_energy_pred": 166.4458108957042, "activation_energy_ref": 144.38128552265698, "activation_energy_abs_error": 22.064525373047218, "enthalpy_of_reaction_pred": 120.40353510403656, "enthalpy_of_reaction_ref": 95.76573439800995, "enthalpy_of_reaction_abs_error": 24.63780070602661 }, "004497": { "activation_energy_pred": 162.68495980391162, "activation_energy_ref": 159.1198970634723, "activation_energy_abs_error": 3.5650627404393163, "enthalpy_of_reaction_pred": 103.74994598788908, "enthalpy_of_reaction_ref": 101.13829248212278, "enthalpy_of_reaction_abs_error": 2.6116535057662986 }, "005545": { "activation_energy_pred": 106.29471349314554, "activation_energy_ref": 114.8150039780594, "activation_energy_abs_error": 8.520290484913858, "enthalpy_of_reaction_pred": 69.04652363772038, "enthalpy_of_reaction_ref": 70.90272115415428, "enthalpy_of_reaction_abs_error": 1.8561975164338946 }, "011377": { "activation_energy_pred": 90.71082753187511, "activation_energy_ref": 76.51684508816106, "activation_energy_abs_error": 14.193982443714049, "enthalpy_of_reaction_pred": 10.787111814250238, "enthalpy_of_reaction_ref": 5.481103100144537, "enthalpy_of_reaction_abs_error": 5.306008714105701 }, "007212": { "activation_energy_pred": 148.76755875753588, "activation_energy_ref": 90.52197921762126, "activation_energy_abs_error": 58.245579539914615, "enthalpy_of_reaction_pred": 45.49053416441893, "enthalpy_of_reaction_ref": 8.996327711938648, "enthalpy_of_reaction_abs_error": 36.494206452480284 }, "002760": { "activation_energy_pred": 76.69208618663833, "activation_energy_ref": 71.97076495565125, "activation_energy_abs_error": 4.721321230987087, "enthalpy_of_reaction_pred": 9.480947962001665, "enthalpy_of_reaction_ref": 10.434938748454442, "enthalpy_of_reaction_abs_error": 0.9539907864527777 }, "009388": { "activation_energy_pred": 58.93501381599344, "activation_energy_ref": 41.49591894019977, "activation_energy_abs_error": 17.43909487579367, "enthalpy_of_reaction_pred": 21.439103229989996, "enthalpy_of_reaction_ref": 21.298047903255792, "enthalpy_of_reaction_abs_error": 0.14105532673420385 }, "001581": { "activation_energy_pred": 76.38806528999703, "activation_energy_ref": 76.51635682309279, "activation_energy_abs_error": 0.12829153309576213, "enthalpy_of_reaction_pred": -29.59136727330042, "enthalpy_of_reaction_ref": -24.753934593783924, "enthalpy_of_reaction_abs_error": 4.837432679516496 }, "000453": { "activation_energy_pred": 82.20950245903805, "activation_energy_ref": 63.65256261121249, "activation_energy_abs_error": 18.55693984782556, "enthalpy_of_reaction_pred": -22.44124618556816, "enthalpy_of_reaction_ref": -18.171545629855245, "enthalpy_of_reaction_abs_error": 4.269700555712916 }, "005121": { "activation_energy_pred": 100.7322570878896, "activation_energy_ref": 95.02650711752358, "activation_energy_abs_error": 5.705749970366014, "enthalpy_of_reaction_pred": 24.794593126280233, "enthalpy_of_reaction_ref": 26.31617685215315, "enthalpy_of_reaction_abs_error": 1.5215837258729152 }, "007676": { "activation_energy_pred": 102.263621604332, "activation_energy_ref": 77.60005152615486, "activation_energy_abs_error": 24.663570078177145, "enthalpy_of_reaction_pred": 71.79397174072801, "enthalpy_of_reaction_ref": 41.42559533653548, "enthalpy_of_reaction_abs_error": 30.36837640419253 }, "011713": { "activation_energy_pred": 228.51111394382315, "activation_energy_ref": 155.29070324343047, "activation_energy_abs_error": 73.22041070039268, "enthalpy_of_reaction_pred": 192.88436887049465, "enthalpy_of_reaction_ref": 152.31870597053785, "enthalpy_of_reaction_abs_error": 40.565662899956806 }, "002304": { "activation_energy_pred": 68.42722181120189, "activation_energy_ref": 49.9394996810297, "activation_energy_abs_error": 18.487722130172187, "enthalpy_of_reaction_pred": 50.07336768051027, "enthalpy_of_reaction_ref": 34.25189568271162, "enthalpy_of_reaction_abs_error": 15.821471997798653 }, "007444": { "activation_energy_pred": 89.19072304863948, "activation_energy_ref": 87.9568249990989, "activation_energy_abs_error": 1.233898049540585, "enthalpy_of_reaction_pred": 83.8422072743706, "enthalpy_of_reaction_ref": 63.73127350615687, "enthalpy_of_reaction_abs_error": 20.110933768213727 }, "006596": { "activation_energy_pred": 103.97514665205381, "activation_energy_ref": 125.22368315022322, "activation_energy_abs_error": 21.248536498169415, "enthalpy_of_reaction_pred": -6.350658729905263, "enthalpy_of_reaction_ref": -3.295150081918109, "enthalpy_of_reaction_abs_error": 3.0555086479871534 }, "011521": { "activation_energy_pred": 128.70217957906425, "activation_energy_ref": 109.11031154205557, "activation_energy_abs_error": 19.59186803700868, "enthalpy_of_reaction_pred": 67.9880805160501, "enthalpy_of_reaction_ref": 73.78648413470364, "enthalpy_of_reaction_abs_error": 5.798403618653538 }, "002136": { "activation_energy_pred": 126.13489200742333, "activation_energy_ref": 106.25087440459174, "activation_energy_abs_error": 19.88401760283159, "enthalpy_of_reaction_pred": 86.16177411540411, "enthalpy_of_reaction_ref": 66.32450193277327, "enthalpy_of_reaction_abs_error": 19.83727218263084 }, "000661": { "activation_energy_pred": 97.14030649422784, "activation_energy_ref": 78.18664673352032, "activation_energy_abs_error": 18.953659760707524, "enthalpy_of_reaction_pred": 82.8513243519701, "enthalpy_of_reaction_ref": 41.26384504910675, "enthalpy_of_reaction_abs_error": 41.58747930286336 }, "005313": { "activation_energy_pred": 80.99341887247283, "activation_energy_ref": 65.64719747321215, "activation_energy_abs_error": 15.346221399260685, "enthalpy_of_reaction_pred": 32.46267574161175, "enthalpy_of_reaction_ref": 33.83569527021609, "enthalpy_of_reaction_abs_error": 1.3730195286043454 }, "009343": { "activation_energy_pred": 77.37894821236841, "activation_energy_ref": 102.1165905094822, "activation_energy_abs_error": 24.73764229711378, "enthalpy_of_reaction_pred": 27.542041229258757, "enthalpy_of_reaction_ref": 31.56082893180428, "enthalpy_of_reaction_abs_error": 4.018787702545524 }, "003679": { "activation_energy_pred": 107.15047601700644, "activation_energy_ref": 93.53836155167664, "activation_energy_abs_error": 13.612114465329796, "enthalpy_of_reaction_pred": 69.80094586269115, "enthalpy_of_reaction_ref": 50.00497684092261, "enthalpy_of_reaction_abs_error": 19.795969021768542 }, "008291": { "activation_energy_pred": 142.70966089109425, "activation_energy_ref": 118.7839883294655, "activation_energy_abs_error": 23.925672561628744, "enthalpy_of_reaction_pred": 79.540874588507, "enthalpy_of_reaction_ref": 81.60951293553808, "enthalpy_of_reaction_abs_error": 2.068638347031083 }, "001912": { "activation_energy_pred": 131.05552651974722, "activation_energy_ref": 98.60716025726288, "activation_energy_abs_error": 32.44836626248434, "enthalpy_of_reaction_pred": 7.341541652276646, "enthalpy_of_reaction_ref": 6.004488025471801, "enthalpy_of_reaction_abs_error": 1.3370536268048454 }, "006139": { "activation_energy_pred": 111.31668830435956, "activation_energy_ref": 89.39814731577644, "activation_energy_abs_error": 21.918540988583118, "enthalpy_of_reaction_pred": 95.03468028412317, "enthalpy_of_reaction_ref": 68.06171365542104, "enthalpy_of_reaction_abs_error": 26.972966628702125 }, "006905": { "activation_energy_pred": 119.6491128790367, "activation_energy_ref": 118.28292793140281, "activation_energy_abs_error": 1.366184947633883, "enthalpy_of_reaction_pred": 48.30554246669635, "enthalpy_of_reaction_ref": 50.66815719229635, "enthalpy_of_reaction_abs_error": 2.3626147255999967 }, "002599": { "activation_energy_pred": 96.64486503298394, "activation_energy_ref": 61.818720143448445, "activation_energy_abs_error": 34.8261448895355, "enthalpy_of_reaction_pred": 22.925427613547072, "enthalpy_of_reaction_ref": 22.11872409065836, "enthalpy_of_reaction_abs_error": 0.8067035228887107 }, "009171": { "activation_energy_pred": 118.63570989022264, "activation_energy_ref": 105.51251145562856, "activation_energy_abs_error": 13.123198434594087, "enthalpy_of_reaction_pred": 12.566197061270941, "enthalpy_of_reaction_ref": 15.004439416283276, "enthalpy_of_reaction_abs_error": 2.438242355012335 }, "010860": { "activation_energy_pred": 74.54141984370654, "activation_energy_ref": 56.0363336915907, "activation_energy_abs_error": 18.505086152115837, "enthalpy_of_reaction_pred": 60.53393853167654, "enthalpy_of_reaction_ref": 28.242989049409516, "enthalpy_of_reaction_abs_error": 32.290949482267024 }, "001778": { "activation_energy_pred": 93.51457580088754, "activation_energy_ref": 76.10784609962138, "activation_energy_abs_error": 17.40672970126616, "enthalpy_of_reaction_pred": -13.050378489249852, "enthalpy_of_reaction_ref": -12.952659527596552, "enthalpy_of_reaction_abs_error": 0.09771896165329963 }, "010438": { "activation_energy_pred": 104.26790751551744, "activation_energy_ref": 90.69975164113566, "activation_energy_abs_error": 13.568155874381773, "enthalpy_of_reaction_pred": 11.777994736621622, "enthalpy_of_reaction_ref": 9.304200791375479, "enthalpy_of_reaction_abs_error": 2.4737939452461433 }, "003813": { "activation_energy_pred": 63.82186822872609, "activation_energy_ref": 42.01721927910694, "activation_energy_abs_error": 21.80464894961915, "enthalpy_of_reaction_pred": 29.287346376659116, "enthalpy_of_reaction_ref": 16.014172906114254, "enthalpy_of_reaction_abs_error": 13.273173470544862 }, "009515": { "activation_energy_pred": 181.44417513013468, "activation_energy_ref": 174.7779373972444, "activation_energy_abs_error": 6.666237732890295, "enthalpy_of_reaction_pred": 83.97732767288107, "enthalpy_of_reaction_ref": 79.23364104435313, "enthalpy_of_reaction_abs_error": 4.743686628527939 }, "009727": { "activation_energy_pred": 129.9633032984857, "activation_energy_ref": 121.85978507818072, "activation_energy_abs_error": 8.103518220304977, "enthalpy_of_reaction_pred": 79.4733143892663, "enthalpy_of_reaction_ref": 42.6688522642944, "enthalpy_of_reaction_abs_error": 36.804462124971906 }, "000498": { "activation_energy_pred": 146.93217334448127, "activation_energy_ref": 126.0281289939594, "activation_energy_abs_error": 20.904044350521872, "enthalpy_of_reaction_pred": 106.29471349314554, "enthalpy_of_reaction_ref": 97.38294554300955, "enthalpy_of_reaction_abs_error": 8.911767950135982 }, "004804": { "activation_energy_pred": 95.71028227664647, "activation_energy_ref": 57.72904388720053, "activation_energy_abs_error": 37.981238389445934, "enthalpy_of_reaction_pred": 72.44705366683775, "enthalpy_of_reaction_ref": 36.66275712434435, "enthalpy_of_reaction_abs_error": 35.784296542493394 }, "004038": { "activation_energy_pred": 98.53655061210156, "activation_energy_ref": 61.06522329809377, "activation_energy_abs_error": 37.471327314007794, "enthalpy_of_reaction_pred": 81.42130013441783, "enthalpy_of_reaction_ref": 53.94906268417253, "enthalpy_of_reaction_abs_error": 27.472237450245302 }, "002935": { "activation_energy_pred": 97.02770616210182, "activation_energy_ref": 89.58179787124391, "activation_energy_abs_error": 7.445908290857915, "enthalpy_of_reaction_pred": 73.97841818325105, "enthalpy_of_reaction_ref": 72.84160600564792, "enthalpy_of_reaction_abs_error": 1.136812177603133 }, "008433": { "activation_energy_pred": 100.57461662293645, "activation_energy_ref": 69.14621834768332, "activation_energy_abs_error": 31.42839827525313, "enthalpy_of_reaction_pred": 69.40684470036649, "enthalpy_of_reaction_ref": 59.142341004277114, "enthalpy_of_reaction_abs_error": 10.264503696089378 }, "002109": { "activation_energy_pred": 74.54141984370654, "activation_energy_ref": 57.20559319885797, "activation_energy_abs_error": 17.335826644848567, "enthalpy_of_reaction_pred": 17.182810676953522, "enthalpy_of_reaction_ref": 18.577414287487045, "enthalpy_of_reaction_abs_error": 1.3946036105335224 }, "007649": { "activation_energy_pred": 96.67864513263339, "activation_energy_ref": 73.39294911257457, "activation_energy_abs_error": 23.285696020058822, "enthalpy_of_reaction_pred": 32.6766163725697, "enthalpy_of_reaction_ref": 33.83736902612145, "enthalpy_of_reaction_abs_error": 1.1607526535517536 }, "008601": { "activation_energy_pred": 84.19126830383902, "activation_energy_ref": 74.6574333673343, "activation_energy_abs_error": 9.533834936504718, "enthalpy_of_reaction_pred": 62.97736573804286, "enthalpy_of_reaction_ref": 39.09324066102272, "enthalpy_of_reaction_abs_error": 23.884125077020144 }, "005922": { "activation_energy_pred": 96.49848460129579, "activation_energy_ref": 74.65938329021446, "activation_energy_abs_error": 21.839101311081322, "enthalpy_of_reaction_pred": -1.4412842507299501, "enthalpy_of_reaction_ref": -2.9242428623256274, "enthalpy_of_reaction_abs_error": 1.4829586115956772 }, "011348": { "activation_energy_pred": 156.66084203709033, "activation_energy_ref": 148.47700557342614, "activation_energy_abs_error": 8.183836463664193, "enthalpy_of_reaction_pred": 93.39071543561295, "enthalpy_of_reaction_ref": 106.92648571816972, "enthalpy_of_reaction_abs_error": 13.535770282556769 }, "008265": { "activation_energy_pred": 79.02291306087864, "activation_energy_ref": 57.97374420973938, "activation_energy_abs_error": 21.049168851139257, "enthalpy_of_reaction_pred": 16.07932742248522, "enthalpy_of_reaction_ref": 17.43735097523313, "enthalpy_of_reaction_abs_error": 1.358023552747909 }, "000008": { "activation_energy_pred": 92.5574729781365, "activation_energy_ref": 79.73847942586872, "activation_energy_abs_error": 12.818993552267784, "enthalpy_of_reaction_pred": 73.97841818325105, "enthalpy_of_reaction_ref": 55.68012870469829, "enthalpy_of_reaction_abs_error": 18.29828947855276 }, "000834": { "activation_energy_pred": 157.82062545759254, "activation_energy_ref": 132.94261572594405, "activation_energy_abs_error": 24.87800973164849, "enthalpy_of_reaction_pred": 103.52474532372435, "enthalpy_of_reaction_ref": 91.09065168828238, "enthalpy_of_reaction_abs_error": 12.434093635441968 }, "005748": { "activation_energy_pred": 143.43030301647377, "activation_energy_ref": 108.09086401766399, "activation_energy_abs_error": 35.33943899880978, "enthalpy_of_reaction_pred": 89.90010514078313, "enthalpy_of_reaction_ref": 71.84353245719103, "enthalpy_of_reaction_abs_error": 18.056572683592094 }, "009185": { "activation_energy_pred": 114.87485879840096, "activation_energy_ref": 102.56142869626638, "activation_energy_abs_error": 12.313430102134589, "enthalpy_of_reaction_pred": 58.867453616752755, "enthalpy_of_reaction_ref": 52.20995324742398, "enthalpy_of_reaction_abs_error": 6.657500369328773 }, "011946": { "activation_energy_pred": 87.6480984989903, "activation_energy_ref": 80.8047894188494, "activation_energy_abs_error": 6.843309080140898, "enthalpy_of_reaction_pred": 16.799969547864748, "enthalpy_of_reaction_ref": 15.41990670945961, "enthalpy_of_reaction_abs_error": 1.3800628384051379 }, "010894": { "activation_energy_pred": 107.8485980759724, "activation_energy_ref": 141.58323217538418, "activation_energy_abs_error": 33.73463409941178, "enthalpy_of_reaction_pred": 120.48235533648403, "enthalpy_of_reaction_ref": 110.46438444263185, "enthalpy_of_reaction_abs_error": 10.01797089385218 }, "008057": { "activation_energy_pred": 114.13169660660787, "activation_energy_ref": 110.74824581027497, "activation_energy_abs_error": 3.383450796332909, "enthalpy_of_reaction_pred": 8.827866035862826, "enthalpy_of_reaction_ref": 9.76809788349783, "enthalpy_of_reaction_abs_error": 0.9402318476350047 }, "007823": { "activation_energy_pred": 91.8818709855841, "activation_energy_ref": 73.59977980449912, "activation_energy_abs_error": 18.28209118108498, "enthalpy_of_reaction_pred": 85.28349152510054, "enthalpy_of_reaction_ref": 67.25725777147454, "enthalpy_of_reaction_abs_error": 18.026233753626002 }, "007443": { "activation_energy_pred": 92.44487264603958, "activation_energy_ref": 96.72657925405656, "activation_energy_abs_error": 4.281706608016975, "enthalpy_of_reaction_pred": 23.015507879230427, "enthalpy_of_reaction_ref": 24.970977688237326, "enthalpy_of_reaction_abs_error": 1.9554698090068996 }, "011526": { "activation_energy_pred": 129.87322303280234, "activation_energy_ref": 127.88004197686678, "activation_energy_abs_error": 1.9931810559355654, "enthalpy_of_reaction_pred": 58.101771358517, "enthalpy_of_reaction_ref": 71.84823708373006, "enthalpy_of_reaction_abs_error": 13.746465725213056 }, "006591": { "activation_energy_pred": 82.46848322285223, "activation_energy_ref": 83.34854136075592, "activation_energy_abs_error": 0.8800581379036885, "enthalpy_of_reaction_pred": -2.060586077248445, "enthalpy_of_reaction_ref": -3.7564002136641648, "enthalpy_of_reaction_abs_error": 1.69581413641572 }, "002131": { "activation_energy_pred": 131.123086719017, "activation_energy_ref": 126.26412714089383, "activation_energy_abs_error": 4.8589595781231765, "enthalpy_of_reaction_pred": 59.59935577532451, "enthalpy_of_reaction_ref": 59.694352220511064, "enthalpy_of_reaction_abs_error": 0.09499644518655259 }, "000666": { "activation_energy_pred": 115.32526012678863, "activation_energy_ref": 95.84786760405404, "activation_energy_abs_error": 19.47739252273459, "enthalpy_of_reaction_pred": -3.794631191442022, "enthalpy_of_reaction_ref": -5.709577910747612, "enthalpy_of_reaction_abs_error": 1.9149467193055898 }, "005314": { "activation_energy_pred": 161.70533691471792, "activation_energy_ref": 137.08033969061216, "activation_energy_abs_error": 24.624997224105755, "enthalpy_of_reaction_pred": 28.409063786355546, "enthalpy_of_reaction_ref": 28.584694175428012, "enthalpy_of_reaction_abs_error": 0.17563038907246664 }, "001586": { "activation_energy_pred": 56.16504564660136, "activation_energy_ref": 52.46152887723292, "activation_energy_abs_error": 3.7035167693684343, "enthalpy_of_reaction_pred": -50.219748112227535, "enthalpy_of_reaction_ref": -44.59628431536839, "enthalpy_of_reaction_abs_error": 5.623463796859141 }, "000454": { "activation_energy_pred": 71.12962978138239, "activation_energy_ref": 65.2030680582684, "activation_energy_abs_error": 5.926561723113991, "enthalpy_of_reaction_pred": 1.1147432877041865, "enthalpy_of_reaction_ref": 1.0831227909366135, "enthalpy_of_reaction_abs_error": 0.03162049676757306 }, "005126": { "activation_energy_pred": 140.14237331945333, "activation_energy_ref": 107.8664427298354, "activation_energy_abs_error": 32.27593058961793, "enthalpy_of_reaction_pred": 80.23899664747296, "enthalpy_of_reaction_ref": 54.97033601003932, "enthalpy_of_reaction_abs_error": 25.26866063743364 }, "007671": { "activation_energy_pred": 104.85342924238648, "activation_energy_ref": 70.35031391665689, "activation_energy_abs_error": 34.503115325729595, "enthalpy_of_reaction_pred": 84.24756846990203, "enthalpy_of_reaction_ref": 64.35439767022035, "enthalpy_of_reaction_abs_error": 19.893170799681684 }, "011714": { "activation_energy_pred": 102.21858147147577, "activation_energy_ref": 96.68079980407492, "activation_energy_abs_error": 5.53778166740085, "enthalpy_of_reaction_pred": 60.421338199608726, "enthalpy_of_reaction_ref": 56.09474929940188, "enthalpy_of_reaction_abs_error": 4.326588900206843 }, "008639": { "activation_energy_pred": 104.49310817968217, "activation_energy_ref": 87.16027730310452, "activation_energy_abs_error": 17.332830876577646, "enthalpy_of_reaction_pred": 48.77846386146848, "enthalpy_of_reaction_ref": 45.06824509217404, "enthalpy_of_reaction_abs_error": 3.7102187692944426 }, "002303": { "activation_energy_pred": 135.5482797701552, "activation_energy_ref": 100.78285983379465, "activation_energy_abs_error": 34.76541993636056, "enthalpy_of_reaction_pred": 18.82677552549285, "enthalpy_of_reaction_ref": 15.931452539487509, "enthalpy_of_reaction_abs_error": 2.8953229860053398 }, "000030": { "activation_energy_pred": 145.34450866200496, "activation_energy_ref": 131.01161233033054, "activation_energy_abs_error": 14.33289633167442, "enthalpy_of_reaction_pred": 21.1913824993826, "enthalpy_of_reaction_ref": 21.85642068478046, "enthalpy_of_reaction_abs_error": 0.6650381853978615 }, "004490": { "activation_energy_pred": 102.35370186998625, "activation_energy_ref": 88.47084829921369, "activation_energy_abs_error": 13.882853570772568, "enthalpy_of_reaction_pred": 56.14252558015869, "enthalpy_of_reaction_ref": 60.85012460441794, "enthalpy_of_reaction_abs_error": 4.7075990242592525 }, "005542": { "activation_energy_pred": 82.35588289075531, "activation_energy_ref": 67.32708288167487, "activation_energy_abs_error": 15.028800009080442, "enthalpy_of_reaction_pred": -11.41767367394641, "enthalpy_of_reaction_ref": -9.504360367543995, "enthalpy_of_reaction_abs_error": 1.913313306402415 }, "011370": { "activation_energy_pred": 113.70381534466287, "activation_energy_ref": 92.48269920179155, "activation_energy_abs_error": 21.221116142871324, "enthalpy_of_reaction_pred": 50.219748112227535, "enthalpy_of_reaction_ref": 51.289146506402176, "enthalpy_of_reaction_abs_error": 1.069398394174641 }, "007215": { "activation_energy_pred": 151.85280785680516, "activation_energy_ref": 91.2278942175908, "activation_energy_abs_error": 60.624913639214355, "enthalpy_of_reaction_pred": 43.59884858530131, "enthalpy_of_reaction_ref": 7.430318514350802, "enthalpy_of_reaction_abs_error": 36.16853007095051 }, "002767": { "activation_energy_pred": 106.75637485471088, "activation_energy_ref": 101.55488307995256, "activation_energy_abs_error": 5.201491774758324, "enthalpy_of_reaction_pred": 94.9558600516757, "enthalpy_of_reaction_ref": 75.90718545718119, "enthalpy_of_reaction_abs_error": 19.048674594494514 }, "009981": { "activation_energy_pred": 69.13660390337463, "activation_energy_ref": 73.97945245253504, "activation_energy_abs_error": 4.842848549160408, "enthalpy_of_reaction_pred": -5.810177135863341, "enthalpy_of_reaction_ref": -0.24451351299649104, "enthalpy_of_reaction_abs_error": 5.56566362286685 }, "011142": { "activation_energy_pred": 93.70599636546103, "activation_energy_ref": 65.12936186493607, "activation_energy_abs_error": 28.57663450052496, "enthalpy_of_reaction_pred": 15.06592443367117, "enthalpy_of_reaction_ref": 11.762622931331862, "enthalpy_of_reaction_abs_error": 3.303301502339309 }, "007027": { "activation_energy_pred": 129.2877013059333, "activation_energy_ref": 111.73207614920102, "activation_energy_abs_error": 17.555625156732276, "enthalpy_of_reaction_pred": 78.68511206461699, "enthalpy_of_reaction_ref": 53.17072788515361, "enthalpy_of_reaction_abs_error": 25.514384179463377 }, "010090": { "activation_energy_pred": 110.16816491703503, "activation_energy_ref": 101.48570016294252, "activation_energy_abs_error": 8.682464754092507, "enthalpy_of_reaction_pred": 65.33071267872583, "enthalpy_of_reaction_ref": 65.06028537353268, "enthalpy_of_reaction_abs_error": 0.2704273051931523 }, "008853": { "activation_energy_pred": 100.77729722071672, "activation_energy_ref": 119.5577441919595, "activation_energy_abs_error": 18.78044697124278, "enthalpy_of_reaction_pred": 1.4863243835861795, "enthalpy_of_reaction_ref": 1.024492574913893, "enthalpy_of_reaction_abs_error": 0.46183180867228657 }, "002555": { "activation_energy_pred": 89.5510441113147, "activation_energy_ref": 66.42727480319445, "activation_energy_abs_error": 23.123769308120245, "enthalpy_of_reaction_pred": -10.809631880663801, "enthalpy_of_reaction_ref": -7.393452898802934, "enthalpy_of_reaction_abs_error": 3.4161789818608668 }, "003487": { "activation_energy_pred": 98.43521031324053, "activation_energy_ref": 74.17082658267464, "activation_energy_abs_error": 24.264383730565896, "enthalpy_of_reaction_pred": 5.663796704116976, "enthalpy_of_reaction_ref": 8.877170444233343, "enthalpy_of_reaction_abs_error": 3.213373740116367 }, "000202": { "activation_energy_pred": 113.59121501256595, "activation_energy_ref": 98.10250736752641, "activation_energy_abs_error": 15.48870764503954, "enthalpy_of_reaction_pred": 26.50611817400204, "enthalpy_of_reaction_ref": 26.53291165115661, "enthalpy_of_reaction_abs_error": 0.0267934771545697 }, "005770": { "activation_energy_pred": 93.82985673076473, "activation_energy_ref": 85.3221830195398, "activation_energy_abs_error": 8.507673711224925, "enthalpy_of_reaction_pred": 71.21971004703664, "enthalpy_of_reaction_ref": 65.66393534652889, "enthalpy_of_reaction_abs_error": 5.5557747005077545 }, "001116": { "activation_energy_pred": 120.77511619991856, "activation_energy_ref": 93.19048110514996, "activation_energy_abs_error": 27.5846350947686, "enthalpy_of_reaction_pred": 74.33873924592626, "enthalpy_of_reaction_ref": 35.45242128762766, "enthalpy_of_reaction_abs_error": 38.886317958298605 }, "004464": { "activation_energy_pred": 96.04808327293722, "activation_energy_ref": 107.65862948363065, "activation_energy_abs_error": 11.610546210693428, "enthalpy_of_reaction_pred": 109.31240239317412, "enthalpy_of_reaction_ref": 78.55422401145916, "enthalpy_of_reaction_abs_error": 30.75817838171497 }, "006333": { "activation_energy_pred": 119.4013921484293, "activation_energy_ref": 124.70908078443608, "activation_energy_abs_error": 5.307688636006787, "enthalpy_of_reaction_pred": 8.737785770208575, "enthalpy_of_reaction_ref": 9.321015534631442, "enthalpy_of_reaction_abs_error": 0.5832297644228674 }, "011384": { "activation_energy_pred": 69.99236642726464, "activation_energy_ref": 61.078897858562414, "activation_energy_abs_error": 8.913468568702228, "enthalpy_of_reaction_pred": 52.83207581672468, "enthalpy_of_reaction_ref": 32.67344924781355, "enthalpy_of_reaction_abs_error": 20.15862656891113 }, "010256": { "activation_energy_pred": 135.39063930523116, "activation_energy_ref": 100.91350705051445, "activation_energy_abs_error": 34.47713225471671, "enthalpy_of_reaction_pred": 65.2856725458987, "enthalpy_of_reaction_ref": 64.27733367381734, "enthalpy_of_reaction_abs_error": 1.0083388720813673 }, "002793": { "activation_energy_pred": 84.36016880196985, "activation_energy_ref": 39.16585141111864, "activation_energy_abs_error": 45.19431739085121, "enthalpy_of_reaction_pred": 65.19559228021535, "enthalpy_of_reaction_ref": 29.104946385341464, "enthalpy_of_reaction_abs_error": 36.09064589487389 }, "003641": { "activation_energy_pred": 88.36874062436982, "activation_energy_ref": 88.94404872096493, "activation_energy_abs_error": 0.5753080965951085, "enthalpy_of_reaction_pred": 5.528676305635599, "enthalpy_of_reaction_ref": 12.694934618892148, "enthalpy_of_reaction_abs_error": 7.166258313256549 }, "009975": { "activation_energy_pred": 90.26042620348744, "activation_energy_ref": 74.24962677224539, "activation_energy_abs_error": 16.01079943124205, "enthalpy_of_reaction_pred": -9.841269024676876, "enthalpy_of_reaction_ref": -15.697692342248047, "enthalpy_of_reaction_abs_error": 5.856423317571171 }, "006101": { "activation_energy_pred": 86.30815454713593, "activation_energy_ref": 83.65248372101632, "activation_energy_abs_error": 2.6556708261196036, "enthalpy_of_reaction_pred": -1.002142955592717, "enthalpy_of_reaction_ref": -2.392561571774422, "enthalpy_of_reaction_abs_error": 1.3904186161817051 }, "010064": { "activation_energy_pred": 133.97187512091477, "activation_energy_ref": 126.3912753649638, "activation_energy_abs_error": 7.580599755950971, "enthalpy_of_reaction_pred": 98.79553137594485, "enthalpy_of_reaction_ref": 91.98043279329431, "enthalpy_of_reaction_abs_error": 6.815098582650535 }, "009149": { "activation_energy_pred": 68.2358012466575, "activation_energy_ref": 66.97060888147098, "activation_energy_abs_error": 1.2651923651865218, "enthalpy_of_reaction_pred": 48.643343462958, "enthalpy_of_reaction_ref": 46.759132498380495, "enthalpy_of_reaction_abs_error": 1.8842109645775054 }, "010858": { "activation_energy_pred": 105.70919176627649, "activation_energy_ref": 85.8263424358156, "activation_energy_abs_error": 19.882849330460886, "enthalpy_of_reaction_pred": 1.5538845828559715, "enthalpy_of_reaction_ref": 1.8107576500915457, "enthalpy_of_reaction_abs_error": 0.2568730672355741 }, "003473": { "activation_energy_pred": 106.4973940908967, "activation_energy_ref": 100.76127702274243, "activation_energy_abs_error": 5.736117068154272, "enthalpy_of_reaction_pred": 37.94631191439112, "enthalpy_of_reaction_ref": 43.34213376080152, "enthalpy_of_reaction_abs_error": 5.395821846410399 }, "001324": { "activation_energy_pred": 96.6110849333927, "activation_energy_ref": 84.20631785219302, "activation_energy_abs_error": 12.40476708119968, "enthalpy_of_reaction_pred": 18.106133400113322, "enthalpy_of_reaction_ref": 21.696029143582564, "enthalpy_of_reaction_abs_error": 3.589895743469242 }, "004656": { "activation_energy_pred": 74.37251934557571, "activation_energy_ref": 86.40039580006851, "activation_energy_abs_error": 12.027876454492798, "enthalpy_of_reaction_pred": 15.966727090388304, "enthalpy_of_reaction_ref": 16.336610793689033, "enthalpy_of_reaction_abs_error": 0.3698837033007294 }, "005784": { "activation_energy_pred": 86.4207548792183, "activation_energy_ref": 70.84340174443787, "activation_energy_abs_error": 15.577353134780424, "enthalpy_of_reaction_pred": 85.90279335161904, "enthalpy_of_reaction_ref": 67.64420469742618, "enthalpy_of_reaction_abs_error": 18.258588654192863 }, "010400": { "activation_energy_pred": 123.11720310739474, "activation_energy_ref": 141.809925047477, "activation_energy_abs_error": 18.692721940082265, "enthalpy_of_reaction_pred": 55.219202857027994, "enthalpy_of_reaction_ref": 58.01346624825965, "enthalpy_of_reaction_abs_error": 2.7942633912316523 }, "006565": { "activation_energy_pred": 120.71881603388465, "activation_energy_ref": 99.8969291895628, "activation_energy_abs_error": 20.821886844321853, "enthalpy_of_reaction_pred": 67.08727785933297, "enthalpy_of_reaction_ref": 37.47137188990018, "enthalpy_of_reaction_abs_error": 29.615905969432788 }, "003017": { "activation_energy_pred": 98.3901701804134, "activation_energy_ref": 75.52992909698514, "activation_energy_abs_error": 22.860241083428264, "enthalpy_of_reaction_pred": 16.439648485160433, "enthalpy_of_reaction_ref": 18.33842392452061, "enthalpy_of_reaction_abs_error": 1.898775439360179 }, "001740": { "activation_energy_pred": 90.92476816283306, "activation_energy_ref": 68.68025461593061, "activation_energy_abs_error": 22.244513546902454, "enthalpy_of_reaction_pred": 70.52158798809978, "enthalpy_of_reaction_ref": 52.702359223447274, "enthalpy_of_reaction_abs_error": 17.819228764652507 }, "000692": { "activation_energy_pred": 124.46840709249955, "activation_energy_ref": 113.42814791295677, "activation_energy_abs_error": 11.040259179542772, "enthalpy_of_reaction_pred": 44.53343134166789, "enthalpy_of_reaction_ref": 47.74569921786315, "enthalpy_of_reaction_abs_error": 3.2122678761952557 }, "004232": { "activation_energy_pred": 95.1360205830133, "activation_energy_ref": 89.76933992665727, "activation_energy_abs_error": 5.3666806563560385, "enthalpy_of_reaction_pred": 85.10333099376294, "enthalpy_of_reaction_ref": 83.5165134043782, "enthalpy_of_reaction_abs_error": 1.5868175893847365 }, "001572": { "activation_energy_pred": 130.5150449257344, "activation_energy_ref": 116.53415710816626, "activation_energy_abs_error": 13.980887817568146, "enthalpy_of_reaction_pred": 66.61435646456084, "enthalpy_of_reaction_ref": 56.26324317994295, "enthalpy_of_reaction_abs_error": 10.351113284617895 }, "004000": { "activation_energy_pred": 92.71511344306055, "activation_energy_ref": 99.14818296724115, "activation_energy_abs_error": 6.43306952418061, "enthalpy_of_reaction_pred": 88.22236019265256, "enthalpy_of_reaction_ref": 70.52341039068415, "enthalpy_of_reaction_abs_error": 17.69894980196841 }, "010632": { "activation_energy_pred": 113.97405614168383, "activation_energy_ref": 93.80899796925951, "activation_energy_abs_error": 20.165058172424324, "enthalpy_of_reaction_pred": 121.63087872380856, "enthalpy_of_reaction_ref": 90.77572126098676, "enthalpy_of_reaction_abs_error": 30.855157462821808 }, "007685": { "activation_energy_pred": 109.62768332302221, "activation_energy_ref": 87.13521545412368, "activation_energy_abs_error": 22.49246786889853, "enthalpy_of_reaction_pred": 81.27491970270057, "enthalpy_of_reaction_ref": 56.87134489318123, "enthalpy_of_reaction_abs_error": 24.40357480951934 }, "006757": { "activation_energy_pred": 68.05564071529079, "activation_energy_ref": 50.74207473083516, "activation_energy_abs_error": 17.313565984455636, "enthalpy_of_reaction_pred": -14.367802374705207, "enthalpy_of_reaction_ref": -11.209975420497358, "enthalpy_of_reaction_abs_error": 3.1578269542078488 }, "003225": { "activation_energy_pred": 108.56924020135193, "activation_energy_ref": 77.79321154815261, "activation_energy_abs_error": 30.77602865319932, "enthalpy_of_reaction_pred": 82.93014458441758, "enthalpy_of_reaction_ref": 61.091020399850095, "enthalpy_of_reaction_abs_error": 21.83912418456748 }, "007018": { "activation_energy_pred": 94.22395789306029, "activation_energy_ref": 82.42578557538218, "activation_energy_abs_error": 11.798172317678109, "enthalpy_of_reaction_pred": 64.99291168246418, "enthalpy_of_reaction_ref": 39.89862381562125, "enthalpy_of_reaction_abs_error": 25.094287866842933 }, "011941": { "activation_energy_pred": 46.45889702040586, "activation_energy_ref": 46.2461245713348, "activation_energy_abs_error": 0.21277244907105342, "enthalpy_of_reaction_pred": 0.3603210627043154, "enthalpy_of_reaction_ref": -0.6766595680965111, "enthalpy_of_reaction_abs_error": 1.0369806308008265 }, "009182": { "activation_energy_pred": 110.75368664390408, "activation_energy_ref": 87.84397313467343, "activation_energy_abs_error": 22.90971350923064, "enthalpy_of_reaction_pred": 56.16504564660136, "enthalpy_of_reaction_ref": 58.175895940104965, "enthalpy_of_reaction_abs_error": 2.0108502935036086 }, "007824": { "activation_energy_pred": 91.2062689930608, "activation_energy_ref": 85.70062361558666, "activation_energy_abs_error": 5.5056453774741385, "enthalpy_of_reaction_pred": 13.64716024932568, "enthalpy_of_reaction_ref": 13.271705412771553, "enthalpy_of_reaction_abs_error": 0.3754548365541268 }, "008050": { "activation_energy_pred": 141.76381810152088, "activation_energy_ref": 124.65626111766323, "activation_energy_abs_error": 17.10755698385765, "enthalpy_of_reaction_pred": 43.486248253204394, "enthalpy_of_reaction_ref": 35.393984721042216, "enthalpy_of_reaction_abs_error": 8.092263532162178 }, "010893": { "activation_energy_pred": 92.28723218111554, "activation_energy_ref": 82.15397107150056, "activation_energy_abs_error": 10.133261109614978, "enthalpy_of_reaction_pred": 74.77788054107805, "enthalpy_of_reaction_ref": 71.48392636902281, "enthalpy_of_reaction_abs_error": 3.293954172055237 }, "002758": { "activation_energy_pred": 69.54196509890608, "activation_energy_ref": 52.757305268751225, "activation_energy_abs_error": 16.78465983015485, "enthalpy_of_reaction_pred": 25.807996115094284, "enthalpy_of_reaction_ref": 24.90106893106713, "enthalpy_of_reaction_abs_error": 0.906927184027154 }, "008262": { "activation_energy_pred": 86.81485604154295, "activation_energy_ref": 93.99862178726471, "activation_energy_abs_error": 7.183765745721757, "enthalpy_of_reaction_pred": -33.05945750165847, "enthalpy_of_reaction_ref": -25.938549571088515, "enthalpy_of_reaction_abs_error": 7.120907930569956 }, "000833": { "activation_energy_pred": 57.78649042866891, "activation_energy_ref": 58.584140913328156, "activation_energy_abs_error": 0.7976504846592434, "enthalpy_of_reaction_pred": 16.55224881725735, "enthalpy_of_reaction_ref": 17.06429158645915, "enthalpy_of_reaction_abs_error": 0.5120427692017984 }, "008606": { "activation_energy_pred": 95.89044280801318, "activation_energy_ref": 100.51664698126842, "activation_energy_abs_error": 4.626204173255246, "enthalpy_of_reaction_pred": -1.7115250477800146, "enthalpy_of_reaction_ref": -1.404045870731352, "enthalpy_of_reaction_abs_error": 0.3074791770486627 }, "005925": { "activation_energy_pred": 117.75742729991907, "activation_energy_ref": 104.98070472592372, "activation_energy_abs_error": 12.776722573995357, "enthalpy_of_reaction_pred": 27.857322159106843, "enthalpy_of_reaction_ref": 28.37469443527516, "enthalpy_of_reaction_abs_error": 0.5173722761683166 }, "005119": { "activation_energy_pred": 115.46038052529912, "activation_energy_ref": 85.3807861272362, "activation_energy_abs_error": 30.07959439806291, "enthalpy_of_reaction_pred": 25.650355650141137, "enthalpy_of_reaction_ref": 26.12714370887261, "enthalpy_of_reaction_abs_error": 0.4767880587314721 }, "000659": { "activation_energy_pred": 97.42180732442648, "activation_energy_ref": 94.41439819167135, "activation_energy_abs_error": 3.0074091327551287, "enthalpy_of_reaction_pred": 2.2745267082354985, "enthalpy_of_reaction_ref": 3.4003818480705377, "enthalpy_of_reaction_abs_error": 1.1258551398350392 }, "011519": { "activation_energy_pred": 88.12101989376242, "activation_energy_ref": 95.8358048015798, "activation_energy_abs_error": 7.714784907817375, "enthalpy_of_reaction_pred": 16.259487953822827, "enthalpy_of_reaction_ref": 14.490519717917778, "enthalpy_of_reaction_abs_error": 1.7689682359050494 }, "002932": { "activation_energy_pred": 122.74562201151275, "activation_energy_ref": 110.5238473637437, "activation_energy_abs_error": 12.221774647769053, "enthalpy_of_reaction_pred": 76.44436545603094, "enthalpy_of_reaction_ref": 58.194401821354404, "enthalpy_of_reaction_abs_error": 18.249963634676533 }, "008434": { "activation_energy_pred": 100.46201629083953, "activation_energy_ref": 67.59282773762243, "activation_energy_abs_error": 32.8691885532171, "enthalpy_of_reaction_pred": 74.94678103920887, "enthalpy_of_reaction_ref": 58.64885025264812, "enthalpy_of_reaction_abs_error": 16.297930786560755 }, "006768": { "activation_energy_pred": 87.04005670570768, "activation_energy_ref": 77.21382529489347, "activation_energy_abs_error": 9.826231410814216, "enthalpy_of_reaction_pred": 7.746902847808087, "enthalpy_of_reaction_ref": 9.956829383067088, "enthalpy_of_reaction_abs_error": 2.209926535259001 }, "009720": { "activation_energy_pred": 115.64054105660762, "activation_energy_ref": 94.45032574326615, "activation_energy_abs_error": 21.19021531334147, "enthalpy_of_reaction_pred": 33.59993909570039, "enthalpy_of_reaction_ref": 34.37510703786393, "enthalpy_of_reaction_abs_error": 0.7751679421635345 }, "004803": { "activation_energy_pred": 92.0620315169217, "activation_energy_ref": 78.71060482595931, "activation_energy_abs_error": 13.351426690962398, "enthalpy_of_reaction_pred": 44.85997230472276, "enthalpy_of_reaction_ref": 45.93574948614696, "enthalpy_of_reaction_abs_error": 1.0757771814242005 }, "007488": { "activation_energy_pred": 142.01153883212828, "activation_energy_ref": 115.29459163022693, "activation_energy_abs_error": 26.71694720190135, "enthalpy_of_reaction_pred": 56.570406842103694, "enthalpy_of_reaction_ref": 58.598441539972555, "enthalpy_of_reaction_abs_error": 2.0280346978688613 }, "003814": { "activation_energy_pred": 106.1933731942554, "activation_energy_ref": 94.36638292548014, "activation_energy_abs_error": 11.826990268775262, "enthalpy_of_reaction_pred": 46.66157761818613, "enthalpy_of_reaction_ref": 48.38120420611813, "enthalpy_of_reaction_abs_error": 1.719626587931998 }, "003028": { "activation_energy_pred": 109.83036392077338, "activation_energy_ref": 83.92963149046409, "activation_energy_abs_error": 25.90073243030929, "enthalpy_of_reaction_pred": 89.31458341394318, "enthalpy_of_reaction_ref": 52.54559939322644, "enthalpy_of_reaction_abs_error": 36.76898402071674 }, "009512": { "activation_energy_pred": 154.5326957605721, "activation_energy_ref": 128.24058386989054, "activation_energy_abs_error": 26.292111890681554, "enthalpy_of_reaction_pred": 28.600484350929037, "enthalpy_of_reaction_ref": 28.00681394484127, "enthalpy_of_reaction_abs_error": 0.5936704060877673 }, "004669": { "activation_energy_pred": 125.24534938391298, "activation_energy_ref": 79.37986543014995, "activation_energy_abs_error": 45.86548395376303, "enthalpy_of_reaction_pred": 80.90333860678948, "enthalpy_of_reaction_ref": 54.6701167888823, "enthalpy_of_reaction_abs_error": 26.23322181790718 }, "011189": { "activation_energy_pred": 113.34349428198766, "activation_energy_ref": 76.48806819503079, "activation_energy_abs_error": 36.85542608695687, "enthalpy_of_reaction_pred": 44.88249237116543, "enthalpy_of_reaction_ref": 61.96454750405974, "enthalpy_of_reaction_abs_error": 17.08205513289431 }, "008898": { "activation_energy_pred": 95.48508161248174, "activation_energy_ref": 88.70572596526472, "activation_energy_abs_error": 6.779355647217017, "enthalpy_of_reaction_pred": 28.195123155397596, "enthalpy_of_reaction_ref": 30.044077029830078, "enthalpy_of_reaction_abs_error": 1.8489538744324818 }, "009176": { "activation_energy_pred": 90.66578739901888, "activation_energy_ref": 80.30641043136711, "activation_energy_abs_error": 10.35937696765177, "enthalpy_of_reaction_pred": -8.91794630154618, "enthalpy_of_reaction_ref": -9.542805989069166, "enthalpy_of_reaction_abs_error": 0.624859687522985 }, "006902": { "activation_energy_pred": 87.67061856540386, "activation_energy_ref": 72.23587219932233, "activation_energy_abs_error": 15.434746366081527, "enthalpy_of_reaction_pred": 14.547962906042812, "enthalpy_of_reaction_ref": 17.709567900950788, "enthalpy_of_reaction_abs_error": 3.161604994907975 }, "010867": { "activation_energy_pred": 96.76872539831675, "activation_energy_ref": 85.73212559404783, "activation_energy_abs_error": 11.036599804268917, "enthalpy_of_reaction_pred": 71.45617074443726, "enthalpy_of_reaction_ref": 49.76987038491643, "enthalpy_of_reaction_abs_error": 21.68630035952083 }, "010269": { "activation_energy_pred": 95.62020201096311, "activation_energy_ref": 89.60228592937347, "activation_energy_abs_error": 6.017916081589647, "enthalpy_of_reaction_pred": 60.624018797359895, "enthalpy_of_reaction_ref": 58.31294808306848, "enthalpy_of_reaction_abs_error": 2.311070714291418 }, "009344": { "activation_energy_pred": 116.53008368011797, "activation_energy_ref": 92.58373205125099, "activation_energy_abs_error": 23.946351628866978, "enthalpy_of_reaction_pred": 81.41004010121105, "enthalpy_of_reaction_ref": 70.47710552698118, "enthalpy_of_reaction_abs_error": 10.932934574229876 }, "008296": { "activation_energy_pred": 87.98589949525194, "activation_energy_ref": 58.237660628627054, "activation_energy_abs_error": 29.748238866624888, "enthalpy_of_reaction_pred": 71.32105034592678, "enthalpy_of_reaction_ref": 34.302982482127845, "enthalpy_of_reaction_abs_error": 37.01806786379893 }, "001129": { "activation_energy_pred": 109.76280372153269, "activation_energy_ref": 83.27435681695351, "activation_energy_abs_error": 26.488446904579177, "enthalpy_of_reaction_pred": 41.0315610136895, "enthalpy_of_reaction_ref": 34.780338773474796, "enthalpy_of_reaction_abs_error": 6.251222240214702 }, "001915": { "activation_energy_pred": 119.11989131820155, "activation_energy_ref": 115.810944559169, "activation_energy_abs_error": 3.308946759032551, "enthalpy_of_reaction_pred": 24.31041169827222, "enthalpy_of_reaction_ref": 25.315043191047153, "enthalpy_of_reaction_abs_error": 1.0046314927749336 }, "005589": { "activation_energy_pred": 92.4336126128328, "activation_energy_ref": 77.55859793809941, "activation_energy_abs_error": 14.875014674733393, "enthalpy_of_reaction_pred": 72.73981453024317, "enthalpy_of_reaction_ref": 22.72960058800527, "enthalpy_of_reaction_abs_error": 50.0102139422379 }, "000867": { "activation_energy_pred": 101.57675957854372, "activation_energy_ref": 95.42748427629704, "activation_energy_abs_error": 6.149275302246679, "enthalpy_of_reaction_pred": 27.249280365824234, "enthalpy_of_reaction_ref": 27.51680310961092, "enthalpy_of_reaction_abs_error": 0.26752274378668517 }, "005529": { "activation_energy_pred": 104.67326871101977, "activation_energy_ref": 96.63195064058527, "activation_energy_abs_error": 8.0413180704345, "enthalpy_of_reaction_pred": 17.453051473974483, "enthalpy_of_reaction_ref": 16.58051424191217, "enthalpy_of_reaction_abs_error": 0.8725372320623137 }, "001189": { "activation_energy_pred": 88.17732005982543, "activation_energy_ref": 79.82312775254832, "activation_energy_abs_error": 8.354192307277117, "enthalpy_of_reaction_pred": 76.00522416087915, "enthalpy_of_reaction_ref": 53.401905629987596, "enthalpy_of_reaction_abs_error": 22.603318530891556 }, "008236": { "activation_energy_pred": 121.27055766113335, "activation_energy_ref": 99.21313076018123, "activation_energy_abs_error": 22.057426900952123, "enthalpy_of_reaction_pred": 82.28832269151462, "enthalpy_of_reaction_ref": 77.68911770760315, "enthalpy_of_reaction_abs_error": 4.599204983911477 }, "011915": { "activation_energy_pred": 103.35584482556442, "activation_energy_ref": 91.39005520995124, "activation_energy_abs_error": 11.965789615613176, "enthalpy_of_reaction_pred": 43.19348738976987, "enthalpy_of_reaction_ref": 38.24213126921677, "enthalpy_of_reaction_abs_error": 4.9513561205531005 }, "008004": { "activation_energy_pred": 77.49154854446533, "activation_energy_ref": 58.17891037004301, "activation_energy_abs_error": 19.312638174422318, "enthalpy_of_reaction_pred": 35.9307659699989, "enthalpy_of_reaction_ref": 26.01732685661409, "enthalpy_of_reaction_abs_error": 9.913439113384811 }, "007870": { "activation_energy_pred": 151.92036805607495, "activation_energy_ref": 112.73718414141331, "activation_energy_abs_error": 39.18318391466164, "enthalpy_of_reaction_pred": 84.0223678057082, "enthalpy_of_reaction_ref": 75.1826530675753, "enthalpy_of_reaction_abs_error": 8.839714738132898 }, "011129": { "activation_energy_pred": 98.75049124308862, "activation_energy_ref": 89.30930760249612, "activation_energy_abs_error": 9.441183640592499, "enthalpy_of_reaction_pred": 85.77893298631534, "enthalpy_of_reaction_ref": 76.73563780449331, "enthalpy_of_reaction_abs_error": 9.043295181822032 }, "008838": { "activation_energy_pred": 117.5547467021679, "activation_energy_ref": 101.50736517779296, "activation_energy_abs_error": 16.04738152437494, "enthalpy_of_reaction_pred": 59.85833653915324, "enthalpy_of_reaction_ref": 28.987525750068016, "enthalpy_of_reaction_abs_error": 30.870810789085226 }, "000269": { "activation_energy_pred": 108.28773937112419, "activation_energy_ref": 89.66168980181101, "activation_energy_abs_error": 18.62604956931318, "enthalpy_of_reaction_pred": 54.45352059882134, "enthalpy_of_reaction_ref": 49.16781334471307, "enthalpy_of_reaction_abs_error": 5.285707254108274 }, "003088": { "activation_energy_pred": 72.13177273696056, "activation_energy_ref": 67.56644579704152, "activation_energy_abs_error": 4.565326939919032, "enthalpy_of_reaction_pred": 35.94202600317658, "enthalpy_of_reaction_ref": 38.19077514272067, "enthalpy_of_reaction_abs_error": 2.2487491395440884 }, "008460": { "activation_energy_pred": 111.74456956627546, "activation_energy_ref": 80.84357082069619, "activation_energy_abs_error": 30.900998745579273, "enthalpy_of_reaction_pred": 84.04488787209266, "enthalpy_of_reaction_ref": 68.93464788864367, "enthalpy_of_reaction_abs_error": 15.110239983448992 }, "007428": { "activation_energy_pred": 84.13496813780512, "activation_energy_ref": 64.4622142733424, "activation_energy_abs_error": 19.67275386446272, "enthalpy_of_reaction_pred": 59.93715677160071, "enthalpy_of_reaction_ref": 39.80651007173583, "enthalpy_of_reaction_abs_error": 20.130646699864883 }, "002966": { "activation_energy_pred": 113.60247504577274, "activation_energy_ref": 73.44002029081457, "activation_energy_abs_error": 40.16245475495816, "enthalpy_of_reaction_pred": 32.68787640577648, "enthalpy_of_reaction_ref": 32.126433446013834, "enthalpy_of_reaction_abs_error": 0.561442959762644 }, "005971": { "activation_energy_pred": 123.89414539883728, "activation_energy_ref": 119.74651309108594, "activation_energy_abs_error": 4.147632307751337, "enthalpy_of_reaction_pred": 43.13718722376507, "enthalpy_of_reaction_ref": 43.112565640418325, "enthalpy_of_reaction_abs_error": 0.024621583346743137 }, "008652": { "activation_energy_pred": 99.92153469682671, "activation_energy_ref": 92.2138020520797, "activation_energy_abs_error": 7.707732644747011, "enthalpy_of_reaction_pred": 104.0427068513236, "enthalpy_of_reaction_ref": 76.96776271203998, "enthalpy_of_reaction_abs_error": 27.074944139283616 }, "002368": { "activation_energy_pred": 85.65507262099709, "activation_energy_ref": 68.89798200941004, "activation_energy_abs_error": 16.757090611587046, "enthalpy_of_reaction_pred": -27.55330126246554, "enthalpy_of_reaction_ref": -26.087309408860165, "enthalpy_of_reaction_abs_error": 1.4659918536053738 }, "009780": { "activation_energy_pred": 100.74351712109637, "activation_energy_ref": 72.3694724754605, "activation_energy_abs_error": 28.374044645635877, "enthalpy_of_reaction_pred": 81.20735950343078, "enthalpy_of_reaction_ref": 68.42094581061974, "enthalpy_of_reaction_abs_error": 12.786413692811038 }, "008494": { "activation_energy_pred": 91.47650979005266, "activation_energy_ref": 82.20212708806503, "activation_energy_abs_error": 9.274382701987633, "enthalpy_of_reaction_pred": 86.63469551017624, "enthalpy_of_reaction_ref": 62.617502651701216, "enthalpy_of_reaction_abs_error": 24.017192858475028 }, "009546": { "activation_energy_pred": 136.1112814306107, "activation_energy_ref": 101.9143617208465, "activation_energy_abs_error": 34.19691970976419, "enthalpy_of_reaction_pred": -30.875011059106328, "enthalpy_of_reaction_ref": -31.32178748951992, "enthalpy_of_reaction_abs_error": 0.4467764304135926 }, "003840": { "activation_energy_pred": 121.02283693052595, "activation_energy_ref": 102.65047241290449, "activation_energy_abs_error": 18.372364517621463, "enthalpy_of_reaction_pred": 67.69531965261558, "enthalpy_of_reaction_ref": 37.50899986657896, "enthalpy_of_reaction_abs_error": 30.18631978603662 }, "002992": { "activation_energy_pred": 106.02447269612458, "activation_energy_ref": 62.5266080959118, "activation_energy_abs_error": 43.49786460021278, "enthalpy_of_reaction_pred": 18.950635890767444, "enthalpy_of_reaction_ref": 19.569383612368256, "enthalpy_of_reaction_abs_error": 0.6187477216008119 }, "004259": { "activation_energy_pred": 72.26689313547104, "activation_energy_ref": 70.09421777151874, "activation_energy_abs_error": 2.172675363952294, "enthalpy_of_reaction_pred": 8.557625238841865, "enthalpy_of_reaction_ref": 10.45387811321416, "enthalpy_of_reaction_abs_error": 1.8962528743722942 }, "005985": { "activation_energy_pred": 103.04056389571633, "activation_energy_ref": 84.93386385598569, "activation_energy_abs_error": 18.10670003973064, "enthalpy_of_reaction_pred": 20.842321469885064, "enthalpy_of_reaction_ref": 19.705122503481107, "enthalpy_of_reaction_abs_error": 1.1371989664039575 }, "001519": { "activation_energy_pred": 96.50974463447346, "activation_energy_ref": 71.05770663858857, "activation_energy_abs_error": 25.452037995884893, "enthalpy_of_reaction_pred": 89.20198308181716, "enthalpy_of_reaction_ref": 68.56796374492114, "enthalpy_of_reaction_abs_error": 20.634019336896017 }, "004857": { "activation_energy_pred": 105.12367003940744, "activation_energy_ref": 105.35829385442776, "activation_energy_abs_error": 0.2346238150203135, "enthalpy_of_reaction_pred": 32.49645584123209, "enthalpy_of_reaction_ref": 31.736776244069915, "enthalpy_of_reaction_abs_error": 0.7596795971621759 }, "009774": { "activation_energy_pred": 106.76763488791767, "activation_energy_ref": 55.97968872718047, "activation_energy_abs_error": 50.78794616073719, "enthalpy_of_reaction_pred": -8.37746470750426, "enthalpy_of_reaction_ref": -8.215533703390975, "enthalpy_of_reaction_abs_error": 0.16193100411328487 }, "010659": { "activation_energy_pred": 100.30437582594459, "activation_energy_ref": 95.13053230853984, "activation_energy_abs_error": 5.173843517404748, "enthalpy_of_reaction_pred": -0.33780099626164883, "enthalpy_of_reaction_ref": 0.9975896131945774, "enthalpy_of_reaction_abs_error": 1.3353906094562262 }, "000893": { "activation_energy_pred": 140.0973331865971, "activation_energy_ref": 130.93494234708487, "activation_energy_abs_error": 9.162390839512227, "enthalpy_of_reaction_pred": 124.96384855368524, "enthalpy_of_reaction_ref": 129.6084426510788, "enthalpy_of_reaction_abs_error": 4.644594097393565 }, "001941": { "activation_energy_pred": 84.22504840345937, "activation_energy_ref": 52.293482473731274, "activation_energy_abs_error": 31.931565929728094, "enthalpy_of_reaction_pred": -7.386581785132876, "enthalpy_of_reaction_ref": -7.011215870588785, "enthalpy_of_reaction_abs_error": 0.37536591454409063 }, "009310": { "activation_energy_pred": 54.476040665234905, "activation_energy_ref": 71.85314389388077, "activation_energy_abs_error": 17.377103228645865, "enthalpy_of_reaction_pred": 15.156004699354526, "enthalpy_of_reaction_ref": 13.982552135043079, "enthalpy_of_reaction_abs_error": 1.1734525643114466 }, "006358": { "activation_energy_pred": 81.63524076537578, "activation_energy_ref": 67.59948661693488, "activation_energy_abs_error": 14.035754148440901, "enthalpy_of_reaction_pred": 21.979584824002814, "enthalpy_of_reaction_ref": 24.409534753969638, "enthalpy_of_reaction_abs_error": 2.429949929966824 }, "006956": { "activation_energy_pred": 89.13442288257647, "activation_energy_ref": 86.87354012244032, "activation_energy_abs_error": 2.2608827601361554, "enthalpy_of_reaction_pred": 56.61544697495992, "enthalpy_of_reaction_ref": 35.71743264779798, "enthalpy_of_reaction_abs_error": 20.898014327161945 }, "009122": { "activation_energy_pred": 85.48617212285171, "activation_energy_ref": 52.366576594358776, "activation_energy_abs_error": 33.11959552849294, "enthalpy_of_reaction_pred": 77.53658867729246, "enthalpy_of_reaction_ref": 39.768080263456795, "enthalpy_of_reaction_abs_error": 37.76850841383566 }, "003418": { "activation_energy_pred": 99.94405476324027, "activation_energy_ref": 77.78922498066095, "activation_energy_abs_error": 22.154829782579327, "enthalpy_of_reaction_pred": 26.03319677922991, "enthalpy_of_reaction_ref": 28.530074435053393, "enthalpy_of_reaction_abs_error": 2.496877655823482 }, "010833": { "activation_energy_pred": 82.8513243519701, "activation_energy_ref": 107.56862429706962, "activation_energy_abs_error": 24.717299945099512, "enthalpy_of_reaction_pred": 39.11735536812921, "enthalpy_of_reaction_ref": 36.314275900280336, "enthalpy_of_reaction_abs_error": 2.8030794678488746 }, "007884": { "activation_energy_pred": 95.73280234308913, "activation_energy_ref": 75.16743050399236, "activation_energy_abs_error": 20.56537183909677, "enthalpy_of_reaction_pred": 37.1581095897709, "enthalpy_of_reaction_ref": 31.25890401439392, "enthalpy_of_reaction_abs_error": 5.899205575376982 }, "003285": { "activation_energy_pred": 117.2507258054975, "activation_energy_ref": 92.31964193770546, "activation_energy_abs_error": 24.93108386779204, "enthalpy_of_reaction_pred": 23.938830602361122, "enthalpy_of_reaction_ref": -9.761623994010733, "enthalpy_of_reaction_abs_error": 33.700454596371856 }, "002357": { "activation_energy_pred": 94.71939935424598, "activation_energy_ref": 86.01206038397504, "activation_energy_abs_error": 8.70733897027094, "enthalpy_of_reaction_pred": 77.13122748176102, "enthalpy_of_reaction_ref": 61.011235020443564, "enthalpy_of_reaction_abs_error": 16.11999246131745 }, "007625": { "activation_energy_pred": 49.13878492414369, "activation_energy_ref": 50.82487447737367, "activation_energy_abs_error": 1.6860895532299764, "enthalpy_of_reaction_pred": -44.747371972654946, "enthalpy_of_reaction_ref": -42.796428826259216, "enthalpy_of_reaction_abs_error": 1.9509431463957299 }, "010692": { "activation_energy_pred": 95.32744114755769, "activation_energy_ref": 70.2054128854652, "activation_energy_abs_error": 25.1220282620925, "enthalpy_of_reaction_pred": 91.56659005573601, "enthalpy_of_reaction_ref": 58.240964277647436, "enthalpy_of_reaction_abs_error": 33.32562577808858 }, "011740": { "activation_energy_pred": 131.35954741641763, "activation_energy_ref": 109.4871192330902, "activation_energy_abs_error": 21.87242818332743, "enthalpy_of_reaction_pred": 38.0814323129016, "enthalpy_of_reaction_ref": 34.77158175359364, "enthalpy_of_reaction_abs_error": 3.309850559307961 }, "005172": { "activation_energy_pred": 92.26471211470198, "activation_energy_ref": 74.00370537908748, "activation_energy_abs_error": 18.2610067356145, "enthalpy_of_reaction_pred": 12.971558256773278, "enthalpy_of_reaction_ref": 16.475872334616724, "enthalpy_of_reaction_abs_error": 3.5043140778434463 }, "000400": { "activation_energy_pred": 103.3671048588003, "activation_energy_ref": 102.01516389785684, "activation_energy_abs_error": 1.351940960943466, "enthalpy_of_reaction_pred": 69.72212563024368, "enthalpy_of_reaction_ref": 70.35659026616486, "enthalpy_of_reaction_abs_error": 0.6344646359211765 }, "005340": { "activation_energy_pred": 156.87478266804828, "activation_energy_ref": 136.95231728316867, "activation_energy_abs_error": 19.922465384879615, "enthalpy_of_reaction_pred": 140.99813584331423, "enthalpy_of_reaction_ref": 123.9986608941399, "enthalpy_of_reaction_abs_error": 16.999474949174328 }, "004292": { "activation_energy_pred": 68.52856211009203, "activation_energy_ref": 56.309831426799065, "activation_energy_abs_error": 12.21873068329296, "enthalpy_of_reaction_pred": 34.79350261588115, "enthalpy_of_reaction_ref": 29.104270494921366, "enthalpy_of_reaction_abs_error": 5.689232120959787 }, "000632": { "activation_energy_pred": 76.72586628622958, "activation_energy_ref": 71.79396780740353, "activation_energy_abs_error": 4.931898478826042, "enthalpy_of_reaction_pred": 41.81976333828061, "enthalpy_of_reaction_ref": 38.834124187415, "enthalpy_of_reaction_abs_error": 2.985639150865609 }, "002165": { "activation_energy_pred": 100.95745775205432, "activation_energy_ref": 88.56094447468058, "activation_energy_abs_error": 12.396513277373742, "enthalpy_of_reaction_pred": 76.3430251571408, "enthalpy_of_reaction_ref": 52.45088311666041, "enthalpy_of_reaction_abs_error": 23.892142040480394 }, "007417": { "activation_energy_pred": 148.17077699748916, "activation_energy_ref": 128.74408848007442, "activation_energy_abs_error": 19.426688517414732, "enthalpy_of_reaction_pred": 0.6643419593456201, "enthalpy_of_reaction_ref": 1.0881917495571543, "enthalpy_of_reaction_abs_error": 0.4238497902115341 }, "002959": { "activation_energy_pred": 92.53495291172294, "activation_energy_ref": 77.23920039655059, "activation_energy_abs_error": 15.295752515172353, "enthalpy_of_reaction_pred": -12.453596729174023, "enthalpy_of_reaction_ref": -12.585430893872399, "enthalpy_of_reaction_abs_error": 0.1318341646983754 }, "011572": { "activation_energy_pred": 128.38689864921616, "activation_energy_ref": 100.53376380758709, "activation_energy_abs_error": 27.85313484162907, "enthalpy_of_reaction_pred": 69.3392845011258, "enthalpy_of_reaction_ref": 34.451785241573816, "enthalpy_of_reaction_abs_error": 34.88749925955199 }, "005724": { "activation_energy_pred": 89.47222387885267, "activation_energy_ref": 103.84851038214401, "activation_energy_abs_error": 14.37628650329134, "enthalpy_of_reaction_pred": 5.303475641441764, "enthalpy_of_reaction_ref": 1.9701306806819048, "enthalpy_of_reaction_abs_error": 3.3333449607598595 }, "000256": { "activation_energy_pred": 125.00888868651236, "activation_energy_ref": 88.25671358557884, "activation_energy_abs_error": 36.75217510093353, "enthalpy_of_reaction_pred": 86.54461524449289, "enthalpy_of_reaction_ref": 72.44388072640868, "enthalpy_of_reaction_abs_error": 14.10073451808421 }, "001384": { "activation_energy_pred": 98.78427134273807, "activation_energy_ref": 104.75855426932685, "activation_energy_abs_error": 5.974282926588785, "enthalpy_of_reaction_pred": 40.75006018343265, "enthalpy_of_reaction_ref": 34.77212737305672, "enthalpy_of_reaction_abs_error": 5.977932810375933 }, "002501": { "activation_energy_pred": 185.13746602265746, "activation_energy_ref": 133.92234886749065, "activation_energy_abs_error": 51.21511715516681, "enthalpy_of_reaction_pred": 101.25021861548885, "enthalpy_of_reaction_ref": 94.20785364406765, "enthalpy_of_reaction_abs_error": 7.042364971421193 }, "011116": { "activation_energy_pred": 117.14938550663646, "activation_energy_ref": 98.41146001426387, "activation_energy_abs_error": 18.737925492372597, "enthalpy_of_reaction_pred": 94.12261759419926, "enthalpy_of_reaction_ref": 91.98517933752737, "enthalpy_of_reaction_abs_error": 2.137438256671885 }, "008807": { "activation_energy_pred": 93.99875722889556, "activation_energy_ref": 80.87955848773709, "activation_energy_abs_error": 13.11919874115847, "enthalpy_of_reaction_pred": 70.55536808772013, "enthalpy_of_reaction_ref": 68.5536436655093, "enthalpy_of_reaction_abs_error": 2.0017244222108275 }, "007073": { "activation_energy_pred": 155.43349841728923, "activation_energy_ref": 145.55902111384785, "activation_energy_abs_error": 9.874477303441381, "enthalpy_of_reaction_pred": 112.98317321928334, "enthalpy_of_reaction_ref": 103.74171831374406, "enthalpy_of_reaction_abs_error": 9.241454905539285 }, "002733": { "activation_energy_pred": 59.22777467942797, "activation_energy_ref": 55.617501253436785, "activation_energy_abs_error": 3.6102734259911813, "enthalpy_of_reaction_pred": 62.97736573804286, "enthalpy_of_reaction_ref": 50.61378293353482, "enthalpy_of_reaction_abs_error": 12.363582804508042 }, "008209": { "activation_energy_pred": 96.13816353859147, "activation_energy_ref": 100.56499771401286, "activation_energy_abs_error": 4.426834175421391, "enthalpy_of_reaction_pred": 80.28403678030008, "enthalpy_of_reaction_ref": 88.64021473159664, "enthalpy_of_reaction_abs_error": 8.356177951296559 }, "011324": { "activation_energy_pred": 44.47713117560488, "activation_energy_ref": 79.79525146092055, "activation_energy_abs_error": 35.31812028531567, "enthalpy_of_reaction_pred": 0.06756019924068823, "enthalpy_of_reaction_ref": -3.2730886065983213, "enthalpy_of_reaction_abs_error": 3.3406488058390096 }, "006393": { "activation_energy_pred": 94.92207995199715, "activation_energy_ref": 90.98790341627318, "activation_energy_abs_error": 3.9341765357239638, "enthalpy_of_reaction_pred": 28.330243553878972, "enthalpy_of_reaction_ref": 28.550150344904978, "enthalpy_of_reaction_abs_error": 0.21990679102600552 }, "007241": { "activation_energy_pred": 120.54991553575383, "activation_energy_ref": 95.25307693498326, "activation_energy_abs_error": 25.29683860077057, "enthalpy_of_reaction_pred": 79.0454331273213, "enthalpy_of_reaction_ref": 70.4342980873189, "enthalpy_of_reaction_abs_error": 8.61113504000241 }, "000858": { "activation_energy_pred": 78.57251173252007, "activation_energy_ref": 89.12033664534101, "activation_energy_abs_error": 10.547824912820943, "enthalpy_of_reaction_pred": 81.61272069896222, "enthalpy_of_reaction_ref": 76.08318629598944, "enthalpy_of_reaction_abs_error": 5.529534402972786 }, "005516": { "activation_energy_pred": 94.0325373285159, "activation_energy_ref": 114.7482049067039, "activation_energy_abs_error": 20.715667578188004, "enthalpy_of_reaction_pred": 34.343101287522586, "enthalpy_of_reaction_ref": 36.063198387477314, "enthalpy_of_reaction_abs_error": 1.720097099954728 }, "000064": { "activation_energy_pred": 156.1203604430484, "activation_energy_ref": 155.16402991849463, "activation_energy_abs_error": 0.9563305245537776, "enthalpy_of_reaction_pred": 38.29537294388865, "enthalpy_of_reaction_ref": 35.20208693429595, "enthalpy_of_reaction_abs_error": 3.0932860095927026 }, "004602": { "activation_energy_pred": 138.97132986568613, "activation_energy_ref": 127.42305545811541, "activation_energy_abs_error": 11.548274407570716, "enthalpy_of_reaction_pred": 73.43793658920913, "enthalpy_of_reaction_ref": 67.57584212359507, "enthalpy_of_reaction_abs_error": 5.862094465614064 }, "001370": { "activation_energy_pred": 104.13278711700696, "activation_energy_ref": 86.71847143015475, "activation_energy_abs_error": 17.414315686852206, "enthalpy_of_reaction_pred": 53.05727648088941, "enthalpy_of_reaction_ref": 43.619188031269005, "enthalpy_of_reaction_abs_error": 9.438088449620409 }, "006969": { "activation_energy_pred": 118.11774836259428, "activation_energy_ref": 135.3114411252027, "activation_energy_abs_error": 17.193692762608407, "enthalpy_of_reaction_pred": 126.67537360143615, "enthalpy_of_reaction_ref": 104.27534933888819, "enthalpy_of_reaction_abs_error": 22.40002426254796 }, "003427": { "activation_energy_pred": 103.38962492518476, "activation_energy_ref": 81.38318847428309, "activation_energy_abs_error": 22.006436450901674, "enthalpy_of_reaction_pred": 89.02182255047956, "enthalpy_of_reaction_ref": 44.434262190858135, "enthalpy_of_reaction_abs_error": 44.58756035962142 }, "006155": { "activation_energy_pred": 114.78477853274671, "activation_energy_ref": 124.96622926287819, "activation_energy_abs_error": 10.181450730131473, "enthalpy_of_reaction_pred": 87.99715952848783, "enthalpy_of_reaction_ref": 91.42105405131588, "enthalpy_of_reaction_abs_error": 3.42389452282805 }, "009921": { "activation_energy_pred": 69.92480622799485, "activation_energy_ref": 62.355260365176946, "activation_energy_abs_error": 7.569545862817904, "enthalpy_of_reaction_pred": -7.589262382884044, "enthalpy_of_reaction_ref": -11.66041042690631, "enthalpy_of_reaction_abs_error": 4.071148044022266 }, "010030": { "activation_energy_pred": 84.99073066166602, "activation_energy_ref": 77.75892280024709, "activation_energy_abs_error": 7.231807861418929, "enthalpy_of_reaction_pred": 64.3623498227389, "enthalpy_of_reaction_ref": 50.46430277772015, "enthalpy_of_reaction_abs_error": 13.898047045018757 }, "007087": { "activation_energy_pred": 108.79444086554577, "activation_energy_ref": 84.45213175294339, "activation_energy_abs_error": 24.34230911260238, "enthalpy_of_reaction_pred": 91.11618872737745, "enthalpy_of_reaction_ref": 53.94564432639163, "enthalpy_of_reaction_abs_error": 37.17054440098582 }, "003615": { "activation_energy_pred": 96.1832036714186, "activation_energy_ref": 77.53655440956936, "activation_energy_abs_error": 18.646649261849234, "enthalpy_of_reaction_pred": -9.09810683291289, "enthalpy_of_reaction_ref": -13.444007899146527, "enthalpy_of_reaction_abs_error": 4.345901066233637 }, "006367": { "activation_energy_pred": 97.52314762331662, "activation_energy_ref": 70.60904905272764, "activation_energy_abs_error": 26.914098570588976, "enthalpy_of_reaction_pred": 82.38966299040476, "enthalpy_of_reaction_ref": 64.0076082116284, "enthalpy_of_reaction_abs_error": 18.382054778776364 }, "010202": { "activation_energy_pred": 68.0556407153199, "activation_energy_ref": 57.695280113694025, "activation_energy_abs_error": 10.360360601625871, "enthalpy_of_reaction_pred": 17.903452802362153, "enthalpy_of_reaction_ref": 16.4997970109398, "enthalpy_of_reaction_abs_error": 1.4036557914223522 }, "004430": { "activation_energy_pred": 127.55365619176882, "activation_energy_ref": 107.53839264868293, "activation_energy_abs_error": 20.015263543085894, "enthalpy_of_reaction_pred": 30.920051191962557, "enthalpy_of_reaction_ref": 31.6248780056776, "enthalpy_of_reaction_abs_error": 0.7048268137150444 }, "000090": { "activation_energy_pred": 99.24593270427431, "activation_energy_ref": 64.16220288327895, "activation_energy_abs_error": 35.08372982099536, "enthalpy_of_reaction_pred": 76.72586628625868, "enthalpy_of_reaction_ref": 56.59124280925607, "enthalpy_of_reaction_abs_error": 20.134623477002606 }, "001142": { "activation_energy_pred": 86.44327494563186, "activation_energy_ref": 70.84356445760932, "activation_energy_abs_error": 15.599710488022538, "enthalpy_of_reaction_pred": -8.129743976925965, "enthalpy_of_reaction_ref": -5.530497318337439, "enthalpy_of_reaction_abs_error": 2.5992466585885268 }, "003271": { "activation_energy_pred": 129.0962807413889, "activation_energy_ref": 101.23359805275686, "activation_energy_abs_error": 27.86268268863205, "enthalpy_of_reaction_pred": 22.891647513926728, "enthalpy_of_reaction_ref": 22.68073981560883, "enthalpy_of_reaction_abs_error": 0.21090769831789657 }, "008699": { "activation_energy_pred": 112.48773175809765, "activation_energy_ref": 114.85949533939129, "activation_energy_abs_error": 2.371763581293635, "enthalpy_of_reaction_pred": 65.03795181529131, "enthalpy_of_reaction_ref": 66.78728933716775, "enthalpy_of_reaction_abs_error": 1.7493375218764413 }, "010666": { "activation_energy_pred": 100.97997781846789, "activation_energy_ref": 103.6300909712445, "activation_energy_abs_error": 2.650113152776612, "enthalpy_of_reaction_pred": -2.2970467746490613, "enthalpy_of_reaction_ref": -1.0577399081084877, "enthalpy_of_reaction_abs_error": 1.2393068665405735 }, "006703": { "activation_energy_pred": 110.50596591329668, "activation_energy_ref": 86.30064852931537, "activation_energy_abs_error": 24.20531738398131, "enthalpy_of_reaction_pred": 83.84220727434149, "enthalpy_of_reaction_ref": 50.896301242668414, "enthalpy_of_reaction_abs_error": 32.945906031673076 }, "005186": { "activation_energy_pred": 133.54399385896977, "activation_energy_ref": 120.72884751029778, "activation_energy_abs_error": 12.815146348671988, "enthalpy_of_reaction_pred": 38.89215470396448, "enthalpy_of_reaction_ref": 40.212963630998274, "enthalpy_of_reaction_abs_error": 1.320808927033795 }, "004054": { "activation_energy_pred": 94.60679902217817, "activation_energy_ref": 64.93992209548014, "activation_energy_abs_error": 29.666876926698023, "enthalpy_of_reaction_pred": 13.669680315739242, "enthalpy_of_reaction_ref": 10.970452427514829, "enthalpy_of_reaction_abs_error": 2.6992278882244136 }, "001526": { "activation_energy_pred": 103.28828462632373, "activation_energy_ref": 87.46915715871728, "activation_energy_abs_error": 15.81912746760645, "enthalpy_of_reaction_pred": 51.62725226333714, "enthalpy_of_reaction_ref": 45.16586504323641, "enthalpy_of_reaction_abs_error": 6.4613872201007325 }, "004868": { "activation_energy_pred": 87.828259030357, "activation_energy_ref": 77.90654220231227, "activation_energy_abs_error": 9.921716828044737, "enthalpy_of_reaction_pred": -4.413933017931413, "enthalpy_of_reaction_ref": -5.589953713351861, "enthalpy_of_reaction_abs_error": 1.1760206954204477 }, "004266": { "activation_energy_pred": 105.11241000617156, "activation_energy_ref": 113.49303195095854, "activation_energy_abs_error": 8.38062194478698, "enthalpy_of_reaction_pred": 15.685226260160562, "enthalpy_of_reaction_ref": 12.357262621633708, "enthalpy_of_reaction_abs_error": 3.327963638526853 }, "001714": { "activation_energy_pred": 104.62822857822175, "activation_energy_ref": 87.7355857489456, "activation_energy_abs_error": 16.892642829276156, "enthalpy_of_reaction_pred": 10.066469688870711, "enthalpy_of_reaction_ref": 9.2055175882997, "enthalpy_of_reaction_abs_error": 0.8609521005710121 }, "003043": { "activation_energy_pred": 142.8673013560183, "activation_energy_ref": 114.1173400998814, "activation_energy_abs_error": 28.749961256136885, "enthalpy_of_reaction_pred": 76.5907458877191, "enthalpy_of_reaction_ref": 75.19232317645219, "enthalpy_of_reaction_abs_error": 1.3984227112669032 }, "002191": { "activation_energy_pred": 125.50433014769806, "activation_energy_ref": 67.77042878829525, "activation_energy_abs_error": 57.73390135940281, "enthalpy_of_reaction_pred": 51.00795043684775, "enthalpy_of_reaction_ref": 48.982522479462205, "enthalpy_of_reaction_abs_error": 2.0254279573855456 }, "009579": { "activation_energy_pred": 83.53818637770019, "activation_energy_ref": 63.1760958773084, "activation_energy_abs_error": 20.362090500391787, "enthalpy_of_reaction_pred": 56.02992524806177, "enthalpy_of_reaction_ref": 39.396865501534194, "enthalpy_of_reaction_abs_error": 16.63305974652758 }, "010454": { "activation_energy_pred": 113.5011347469117, "activation_energy_ref": 79.95658050119528, "activation_energy_abs_error": 33.54455424571643, "enthalpy_of_reaction_pred": 104.65074864463531, "enthalpy_of_reaction_ref": 64.2376422577072, "enthalpy_of_reaction_abs_error": 40.41310638692812 }, "006531": { "activation_energy_pred": 134.91771791045903, "activation_energy_ref": 109.90654535783688, "activation_energy_abs_error": 25.011172552622156, "enthalpy_of_reaction_pred": 44.27445057785371, "enthalpy_of_reaction_ref": 45.94019451207714, "enthalpy_of_reaction_abs_error": 1.6657439342234284 }, "011586": { "activation_energy_pred": 58.70981315179961, "activation_energy_ref": 84.70196196527104, "activation_energy_abs_error": 25.99214881347143, "enthalpy_of_reaction_pred": 24.434272063546814, "enthalpy_of_reaction_ref": 24.391306043660734, "enthalpy_of_reaction_abs_error": 0.042966019886080176 }, "009125": { "activation_energy_pred": 116.33866311557358, "activation_energy_ref": 102.62379686065833, "activation_energy_abs_error": 13.71486625491525, "enthalpy_of_reaction_pred": 32.69913643898326, "enthalpy_of_reaction_ref": 32.07140444399556, "enthalpy_of_reaction_abs_error": 0.6277319949876983 }, "006951": { "activation_energy_pred": 64.06958895930438, "activation_energy_ref": 60.82395432278281, "activation_energy_abs_error": 3.2456346365215722, "enthalpy_of_reaction_pred": 26.573678373271832, "enthalpy_of_reaction_ref": 29.656794009904843, "enthalpy_of_reaction_abs_error": 3.0831156366330106 }, "007883": { "activation_energy_pred": 86.63469551020535, "activation_energy_ref": 74.26777158450568, "activation_energy_abs_error": 12.366923925699666, "enthalpy_of_reaction_pred": 67.06475779291941, "enthalpy_of_reaction_ref": 60.92609968368197, "enthalpy_of_reaction_abs_error": 6.13865810923744 }, "010834": { "activation_energy_pred": 114.33437720435904, "activation_energy_ref": 107.92733518022578, "activation_energy_abs_error": 6.407042024133261, "enthalpy_of_reaction_pred": 12.858957924705464, "enthalpy_of_reaction_ref": 14.887018341716612, "enthalpy_of_reaction_abs_error": 2.0280604170111474 }, "009919": { "activation_energy_pred": 83.00896481689415, "activation_energy_ref": 69.77923538646428, "activation_energy_abs_error": 13.22972943042987, "enthalpy_of_reaction_pred": 11.14743287692545, "enthalpy_of_reaction_ref": 11.89136358606629, "enthalpy_of_reaction_abs_error": 0.7439307091408409 }, "010008": { "activation_energy_pred": 120.63999580140808, "activation_energy_ref": 95.64389132714132, "activation_energy_abs_error": 24.996104474266758, "enthalpy_of_reaction_pred": 2.3871270403033122, "enthalpy_of_reaction_ref": 0.5588685140537564, "enthalpy_of_reaction_abs_error": 1.8282585262495559 }, "001348": { "activation_energy_pred": 103.17568429422681, "activation_energy_ref": 75.16737396546523, "activation_energy_abs_error": 28.00831032876158, "enthalpy_of_reaction_pred": -6.361918763112044, "enthalpy_of_reaction_ref": -5.320233961479971, "enthalpy_of_reaction_abs_error": 1.0416848016320728 }, "004408": { "activation_energy_pred": 120.89897656522226, "activation_energy_ref": 99.05278872951749, "activation_energy_abs_error": 21.846187835704768, "enthalpy_of_reaction_pred": -1.1260033209109679, "enthalpy_of_reaction_ref": -2.7062402431620285, "enthalpy_of_reaction_abs_error": 1.5802369222510606 }, "000894": { "activation_energy_pred": 121.77725915552583, "activation_energy_ref": 103.24579502173583, "activation_energy_abs_error": 18.531464133789996, "enthalpy_of_reaction_pred": 82.1757223594177, "enthalpy_of_reaction_ref": 38.43435573737952, "enthalpy_of_reaction_abs_error": 43.741366622038186 }, "001946": { "activation_energy_pred": 129.87322303280234, "activation_energy_ref": 132.73764986664173, "activation_energy_abs_error": 2.8644268338393886, "enthalpy_of_reaction_pred": 50.9178701711935, "enthalpy_of_reaction_ref": 57.13655197355547, "enthalpy_of_reaction_abs_error": 6.218681802361971 }, "009317": { "activation_energy_pred": 111.20408797226264, "activation_energy_ref": 77.08280602778541, "activation_energy_abs_error": 34.12128194447723, "enthalpy_of_reaction_pred": 99.58373370056506, "enthalpy_of_reaction_ref": 70.09839892972377, "enthalpy_of_reaction_abs_error": 29.48533477084129 }, "005982": { "activation_energy_pred": 102.72528296586825, "activation_energy_ref": 72.05896956662764, "activation_energy_abs_error": 30.666313399240607, "enthalpy_of_reaction_pred": 8.884166201896733, "enthalpy_of_reaction_ref": 5.162182591302553, "enthalpy_of_reaction_abs_error": 3.7219836105941795 }, "004850": { "activation_energy_pred": 96.70116519904695, "activation_energy_ref": 67.22703704185551, "activation_energy_abs_error": 29.474128157191444, "enthalpy_of_reaction_pred": 72.58217406534823, "enthalpy_of_reaction_ref": 54.1921341176203, "enthalpy_of_reaction_abs_error": 18.390039947727928 }, "003249": { "activation_energy_pred": 105.78801199872396, "activation_energy_ref": 88.01400416230899, "activation_energy_abs_error": 17.774007836414967, "enthalpy_of_reaction_pred": 9.34582756346208, "enthalpy_of_reaction_ref": 13.107447221147595, "enthalpy_of_reaction_abs_error": 3.7616196576855145 }, "009773": { "activation_energy_pred": 141.92145856647403, "activation_energy_ref": 109.25123981089564, "activation_energy_abs_error": 32.67021875557839, "enthalpy_of_reaction_pred": -13.849840847076848, "enthalpy_of_reaction_ref": -17.3527943904337, "enthalpy_of_reaction_abs_error": 3.5029535433568526 }, "008493": { "activation_energy_pred": 154.8930168232473, "activation_energy_ref": 129.92824324191315, "activation_energy_abs_error": 24.964773581334157, "enthalpy_of_reaction_pred": -26.776358971052105, "enthalpy_of_reaction_ref": -28.188759745360585, "enthalpy_of_reaction_abs_error": 1.4124007743084803 }, "009541": { "activation_energy_pred": 106.33975362597266, "activation_energy_ref": 89.96608547487995, "activation_energy_abs_error": 16.373668151092716, "enthalpy_of_reaction_pred": 93.43575556844007, "enthalpy_of_reaction_ref": 45.168320675962605, "enthalpy_of_reaction_abs_error": 48.26743489247747 }, "003847": { "activation_energy_pred": 71.33231037913356, "activation_energy_ref": 106.84404239692958, "activation_energy_abs_error": 35.51173201779602, "enthalpy_of_reaction_pred": 8.580145305255428, "enthalpy_of_reaction_ref": 13.275690160546219, "enthalpy_of_reaction_abs_error": 4.695544855290791 }, "002995": { "activation_energy_pred": 96.10438343897113, "activation_energy_ref": 69.39013447158504, "activation_energy_abs_error": 26.714248967386084, "enthalpy_of_reaction_pred": 11.091132710891543, "enthalpy_of_reaction_ref": 14.317816315829987, "enthalpy_of_reaction_abs_error": 3.2266836049384438 }, "006509": { "activation_energy_pred": 99.35853303640033, "activation_energy_ref": 71.70695207585231, "activation_energy_abs_error": 27.651580960548017, "enthalpy_of_reaction_pred": 99.11081230579293, "enthalpy_of_reaction_ref": 69.90335857565515, "enthalpy_of_reaction_abs_error": 29.207453730137786 }, "004098": { "activation_energy_pred": 122.5316813805257, "activation_energy_ref": 110.62120338427485, "activation_energy_abs_error": 11.910477996250847, "enthalpy_of_reaction_pred": 30.649810394941596, "enthalpy_of_reaction_ref": 31.29892405719147, "enthalpy_of_reaction_abs_error": 0.6491136622498743 }, "005976": { "activation_energy_pred": 104.07648695094394, "activation_energy_ref": 85.54032607533736, "activation_energy_abs_error": 18.536160875606583, "enthalpy_of_reaction_pred": 8.084703844069736, "enthalpy_of_reaction_ref": 6.984931884217076, "enthalpy_of_reaction_abs_error": 1.09977195985266 }, "000438": { "activation_energy_pred": 165.74768883673823, "activation_energy_ref": 126.82328167377273, "activation_energy_abs_error": 38.92440716296551, "enthalpy_of_reaction_pred": 114.94241899764165, "enthalpy_of_reaction_ref": 111.78639455957455, "enthalpy_of_reaction_abs_error": 3.1560244380671065 }, "008655": { "activation_energy_pred": 100.2368156266748, "activation_energy_ref": 88.11624339863192, "activation_energy_abs_error": 12.120572228042874, "enthalpy_of_reaction_pred": 73.77573758549988, "enthalpy_of_reaction_ref": 51.727152307576034, "enthalpy_of_reaction_abs_error": 22.04858527792385 }, "009787": { "activation_energy_pred": 68.25832131307106, "activation_energy_ref": 55.952568960987264, "activation_energy_abs_error": 12.3057523520838, "enthalpy_of_reaction_pred": -14.457882640388561, "enthalpy_of_reaction_ref": -17.67112447565887, "enthalpy_of_reaction_abs_error": 3.21324183527031 }, "011778": { "activation_energy_pred": 72.73981453027227, "activation_energy_ref": 65.95348094572546, "activation_energy_abs_error": 6.78633358454681, "enthalpy_of_reaction_pred": 49.49910598684801, "enthalpy_of_reaction_ref": 54.26700471751974, "enthalpy_of_reaction_abs_error": 4.767898730671732 }, "008467": { "activation_energy_pred": 60.01597700404818, "activation_energy_ref": 54.26357751185424, "activation_energy_abs_error": 5.752399492193945, "enthalpy_of_reaction_pred": 34.05034042405896, "enthalpy_of_reaction_ref": 36.962451182858786, "enthalpy_of_reaction_abs_error": 2.9121107587998267 }, "010498": { "activation_energy_pred": 59.340375011524884, "activation_energy_ref": 54.06462043209467, "activation_energy_abs_error": 5.275754579430213, "enthalpy_of_reaction_pred": 34.25302102183923, "enthalpy_of_reaction_ref": 38.48182161906152, "enthalpy_of_reaction_abs_error": 4.228800597222289 }, "002961": { "activation_energy_pred": 79.93497575080255, "activation_energy_ref": 46.244951756176306, "activation_energy_abs_error": 33.690023994626245, "enthalpy_of_reaction_pred": 18.43267436316819, "enthalpy_of_reaction_ref": 17.866117327241227, "enthalpy_of_reaction_abs_error": 0.5665570359269623 }, "005378": { "activation_energy_pred": 106.11455296177883, "activation_energy_ref": 86.27945772331441, "activation_energy_abs_error": 19.83509523846442, "enthalpy_of_reaction_pred": 3.2654096306068823, "enthalpy_of_reaction_ref": 2.8534006220579613, "enthalpy_of_reaction_abs_error": 0.412009008548921 }, "002539": { "activation_energy_pred": 104.50436821288895, "activation_energy_ref": 75.4396857705724, "activation_energy_abs_error": 29.064682442316553, "enthalpy_of_reaction_pred": 16.29326805344317, "enthalpy_of_reaction_ref": 17.35355995199643, "enthalpy_of_reaction_abs_error": 1.0602918985532597 }, "011912": { "activation_energy_pred": 100.65343685541302, "activation_energy_ref": 111.0021458605188, "activation_energy_abs_error": 10.348709005105775, "enthalpy_of_reaction_pred": 37.18062965615536, "enthalpy_of_reaction_ref": 36.58054296957562, "enthalpy_of_reaction_abs_error": 0.6000866865797434 }, "007877": { "activation_energy_pred": 153.1251916094625, "activation_energy_ref": 154.51148227558588, "activation_energy_abs_error": 1.3862906661233865, "enthalpy_of_reaction_pred": 37.00046912484686, "enthalpy_of_reaction_ref": 33.747501326870406, "enthalpy_of_reaction_abs_error": 3.252967797976453 }, "008003": { "activation_energy_pred": 100.9124176192272, "activation_energy_ref": 73.5599470733141, "activation_energy_abs_error": 27.352470545913093, "enthalpy_of_reaction_pred": -16.29326805344317, "enthalpy_of_reaction_ref": -12.905905869149137, "enthalpy_of_reaction_abs_error": 3.387362184294034 }, "006199": { "activation_energy_pred": 126.29253247234738, "activation_energy_ref": 118.69646280925372, "activation_energy_abs_error": 7.596069663093658, "enthalpy_of_reaction_pred": 108.87326109799324, "enthalpy_of_reaction_ref": 81.71083870637813, "enthalpy_of_reaction_abs_error": 27.16242239161511 }, "000860": { "activation_energy_pred": 53.16987681298633, "activation_energy_ref": 71.86027064424707, "activation_energy_abs_error": 18.690393831260735, "enthalpy_of_reaction_pred": 40.06319815767347, "enthalpy_of_reaction_ref": 40.296767894673394, "enthalpy_of_reaction_abs_error": 0.23356973699992523 }, "008231": { "activation_energy_pred": 115.19013972824905, "activation_energy_ref": 99.97668708403944, "activation_energy_abs_error": 15.21345264420961, "enthalpy_of_reaction_pred": 62.89854550556629, "enthalpy_of_reaction_ref": 66.58682623470668, "enthalpy_of_reaction_abs_error": 3.688280729140388 }, "007279": { "activation_energy_pred": 88.00841956169461, "activation_energy_ref": 69.01617504606838, "activation_energy_abs_error": 18.992244515626226, "enthalpy_of_reaction_pred": 58.732333218242275, "enthalpy_of_reaction_ref": 53.10061581496848, "enthalpy_of_reaction_abs_error": 5.631717403273797 }, "004261": { "activation_energy_pred": 59.835816472710576, "activation_energy_ref": 44.68078166327905, "activation_energy_abs_error": 15.155034809431527, "enthalpy_of_reaction_pred": -3.7383310254081152, "enthalpy_of_reaction_ref": -3.063446295913309, "enthalpy_of_reaction_abs_error": 0.6748847294948064 }, "001713": { "activation_energy_pred": 128.07161771939718, "activation_energy_ref": 123.6602992011758, "activation_energy_abs_error": 4.411318518221378, "enthalpy_of_reaction_pred": 94.06631742816535, "enthalpy_of_reaction_ref": 99.82192442813539, "enthalpy_of_reaction_abs_error": 5.755606999970041 }, "003044": { "activation_energy_pred": 103.84002625354333, "activation_energy_ref": 81.00831545775873, "activation_energy_abs_error": 22.831710795784602, "enthalpy_of_reaction_pred": 18.961895923974225, "enthalpy_of_reaction_ref": 17.510754834569525, "enthalpy_of_reaction_abs_error": 1.4511410894047003 }, "002196": { "activation_energy_pred": 61.68246191900107, "activation_energy_ref": 46.102238348452374, "activation_energy_abs_error": 15.580223570548696, "enthalpy_of_reaction_pred": 21.765644193044864, "enthalpy_of_reaction_ref": 12.607851179054705, "enthalpy_of_reaction_abs_error": 9.157793013990158 }, "003878": { "activation_energy_pred": 112.62285215660813, "activation_energy_ref": 102.48009274102515, "activation_energy_abs_error": 10.142759415582987, "enthalpy_of_reaction_pred": 4.211252420180244, "enthalpy_of_reaction_ref": 1.9338670977740549, "enthalpy_of_reaction_abs_error": 2.2773853224061895 }, "010453": { "activation_energy_pred": 107.73599774390459, "activation_energy_ref": 83.05475279362872, "activation_energy_abs_error": 24.681244950275868, "enthalpy_of_reaction_pred": 74.45133957802318, "enthalpy_of_reaction_ref": 51.30063865170814, "enthalpy_of_reaction_abs_error": 23.15070092631504 }, "011581": { "activation_energy_pred": 110.88880704241456, "activation_energy_ref": 95.69588939580717, "activation_energy_abs_error": 15.192917646607384, "enthalpy_of_reaction_pred": 62.718384974228684, "enthalpy_of_reaction_ref": 64.48688919999404, "enthalpy_of_reaction_abs_error": 1.768504225765355 }, "006536": { "activation_energy_pred": 63.16878630258725, "activation_energy_ref": 42.402758262032876, "activation_energy_abs_error": 20.766028040554374, "enthalpy_of_reaction_pred": 4.5265333500283305, "enthalpy_of_reaction_ref": 5.890864951914409, "enthalpy_of_reaction_abs_error": 1.3643316018860787 }, "003276": { "activation_energy_pred": 84.52906930010067, "activation_energy_ref": 72.01458017557161, "activation_energy_abs_error": 12.514489124529064, "enthalpy_of_reaction_pred": -10.865932046726812, "enthalpy_of_reaction_ref": -7.961771956208395, "enthalpy_of_reaction_abs_error": 2.904160090518417 }, "010661": { "activation_energy_pred": 143.52038328215713, "activation_energy_ref": 124.33541327624698, "activation_energy_abs_error": 19.184970005910145, "enthalpy_of_reaction_pred": 111.51936890211073, "enthalpy_of_reaction_ref": 97.63445271152887, "enthalpy_of_reaction_abs_error": 13.884916190581862 }, "006704": { "activation_energy_pred": 134.35471625000355, "activation_energy_ref": 99.50633248043596, "activation_energy_abs_error": 34.84838376956759, "enthalpy_of_reaction_pred": 37.96883198080468, "enthalpy_of_reaction_ref": 46.54963652289007, "enthalpy_of_reaction_abs_error": 8.580804542085389 }, "005181": { "activation_energy_pred": 123.6351646350231, "activation_energy_ref": 84.42133741691941, "activation_energy_abs_error": 39.21382721810369, "enthalpy_of_reaction_pred": 91.27382919230149, "enthalpy_of_reaction_ref": 76.26405478836386, "enthalpy_of_reaction_abs_error": 15.009774403937627 }, "004053": { "activation_energy_pred": 107.93867834165576, "activation_energy_ref": 76.43900680789375, "activation_energy_abs_error": 31.49967153376201, "enthalpy_of_reaction_pred": 94.75317945389543, "enthalpy_of_reaction_ref": 69.50007243314758, "enthalpy_of_reaction_abs_error": 25.253107020747848 }, "001521": { "activation_energy_pred": 85.22719135903753, "activation_energy_ref": 80.4868400436244, "activation_energy_abs_error": 4.740351315413136, "enthalpy_of_reaction_pred": 76.2191647918371, "enthalpy_of_reaction_ref": 65.46261205410701, "enthalpy_of_reaction_abs_error": 10.75655273773009 }, "009328": { "activation_energy_pred": 77.33390807954129, "activation_energy_ref": 102.12936748046195, "activation_energy_abs_error": 24.795459400920663, "enthalpy_of_reaction_pred": 8.219824242580216, "enthalpy_of_reaction_ref": 12.914953676925506, "enthalpy_of_reaction_abs_error": 4.69512943434529 }, "003612": { "activation_energy_pred": 88.76284178666538, "activation_energy_ref": 61.989548108074814, "activation_energy_abs_error": 26.773293678590562, "enthalpy_of_reaction_pred": 18.961895923974225, "enthalpy_of_reaction_ref": 20.100689714978216, "enthalpy_of_reaction_abs_error": 1.138793791003991 }, "006360": { "activation_energy_pred": 146.94343337768805, "activation_energy_ref": 120.73553820431698, "activation_energy_abs_error": 26.20789517337107, "enthalpy_of_reaction_pred": 32.406375575548736, "enthalpy_of_reaction_ref": 33.155873870215146, "enthalpy_of_reaction_abs_error": 0.7494982946664095 }, "010205": { "activation_energy_pred": 93.86363683038508, "activation_energy_ref": 49.54231355784577, "activation_energy_abs_error": 44.3213232725393, "enthalpy_of_reaction_pred": 56.277645978698274, "enthalpy_of_reaction_ref": 18.200787444773596, "enthalpy_of_reaction_abs_error": 38.07685853392468 }, "004437": { "activation_energy_pred": 78.47117143365904, "activation_energy_ref": 77.04923483694438, "activation_energy_abs_error": 1.4219365967146587, "enthalpy_of_reaction_pred": 48.14790200177231, "enthalpy_of_reaction_ref": 53.08512605790747, "enthalpy_of_reaction_abs_error": 4.937224056135165 }, "001979": { "activation_energy_pred": 85.47491208964493, "activation_energy_ref": 97.93157630311907, "activation_energy_abs_error": 12.456664213474141, "enthalpy_of_reaction_pred": 30.93131122516934, "enthalpy_of_reaction_ref": 24.764998903207015, "enthalpy_of_reaction_abs_error": 6.166312321962323 }, "000097": { "activation_energy_pred": 82.33336282434175, "activation_energy_ref": 72.59415850951336, "activation_energy_abs_error": 9.739204314828385, "enthalpy_of_reaction_pred": 72.82989479592652, "enthalpy_of_reaction_ref": 65.26065322008799, "enthalpy_of_reaction_abs_error": 7.569241575838532 }, "001145": { "activation_energy_pred": 82.74998405305087, "activation_energy_ref": 65.72624898032518, "activation_energy_abs_error": 17.023735072725685, "enthalpy_of_reaction_pred": -11.81177483627107, "enthalpy_of_reaction_ref": -10.235443265584763, "enthalpy_of_reaction_abs_error": 1.5763315706863068 }, "004605": { "activation_energy_pred": 62.74090504064225, "activation_energy_ref": 54.27507153977058, "activation_energy_abs_error": 8.465833500871668, "enthalpy_of_reaction_pred": 15.921686957532074, "enthalpy_of_reaction_ref": 17.716413276008097, "enthalpy_of_reaction_abs_error": 1.7947263184760232 }, "001377": { "activation_energy_pred": 78.00951007206459, "activation_energy_ref": 70.86488453045604, "activation_energy_abs_error": 7.144625541608548, "enthalpy_of_reaction_pred": 11.41767367394641, "enthalpy_of_reaction_ref": 11.827513244381407, "enthalpy_of_reaction_abs_error": 0.40983957043499686 }, "003420": { "activation_energy_pred": 125.68449067906477, "activation_energy_ref": 112.83061333329533, "activation_energy_abs_error": 12.853877345769433, "enthalpy_of_reaction_pred": 79.85615551835508, "enthalpy_of_reaction_ref": 76.29611801123247, "enthalpy_of_reaction_abs_error": 3.5600375071226154 }, "009926": { "activation_energy_pred": 108.70436059986241, "activation_energy_ref": 73.0045050746121, "activation_energy_abs_error": 35.699855525250314, "enthalpy_of_reaction_pred": 45.78329502788256, "enthalpy_of_reaction_ref": 44.45887336251326, "enthalpy_of_reaction_abs_error": 1.3244216653693002 }, "006152": { "activation_energy_pred": 122.34026081601041, "activation_energy_ref": 116.31277302882518, "activation_energy_abs_error": 6.027487787185237, "enthalpy_of_reaction_pred": 34.343101287522586, "enthalpy_of_reaction_ref": 34.41677228495246, "enthalpy_of_reaction_abs_error": 0.07367099742987193 }, "007080": { "activation_energy_pred": 165.31980757479323, "activation_energy_ref": 158.59816236241022, "activation_energy_abs_error": 6.7216452123830095, "enthalpy_of_reaction_pred": 115.07753939615213, "enthalpy_of_reaction_ref": 84.15333409170853, "enthalpy_of_reaction_abs_error": 30.924205304443603 }, "010037": { "activation_energy_pred": 51.3457514331094, "activation_energy_ref": 48.591933237737976, "activation_energy_abs_error": 2.753818195371423, "enthalpy_of_reaction_pred": 5.900257401517592, "enthalpy_of_reaction_ref": 6.201649424299831, "enthalpy_of_reaction_abs_error": 0.3013920227822382 }, "002734": { "activation_energy_pred": 89.5510441113147, "activation_energy_ref": 90.626994932245, "activation_energy_abs_error": 1.0759508209303021, "enthalpy_of_reaction_pred": 37.664811084163375, "enthalpy_of_reaction_ref": 42.25533188189729, "enthalpy_of_reaction_abs_error": 4.590520797733916 }, "006394": { "activation_energy_pred": 127.23837526189163, "activation_energy_ref": 87.48491442305385, "activation_energy_abs_error": 39.75346083883778, "enthalpy_of_reaction_pred": 97.57944778935052, "enthalpy_of_reaction_ref": 79.85871362526086, "enthalpy_of_reaction_abs_error": 17.720734164089663 }, "011323": { "activation_energy_pred": 121.47323825888452, "activation_energy_ref": 119.02661448225263, "activation_energy_abs_error": 2.4466237766318955, "enthalpy_of_reaction_pred": 60.75913919584127, "enthalpy_of_reaction_ref": 61.42408823480946, "enthalpy_of_reaction_abs_error": 0.6649490389681887 }, "007246": { "activation_energy_pred": 126.72041373429238, "activation_energy_ref": 103.50319494327414, "activation_energy_abs_error": 23.21721879101824, "enthalpy_of_reaction_pred": 96.49848460129579, "enthalpy_of_reaction_ref": 94.91904405326932, "enthalpy_of_reaction_abs_error": 1.5794405480264686 }, "005511": { "activation_energy_pred": 92.62503317737719, "activation_energy_ref": 76.39072917998419, "activation_energy_abs_error": 16.234303997393, "enthalpy_of_reaction_pred": -0.7656822582357563, "enthalpy_of_reaction_ref": -0.8040706558676902, "enthalpy_of_reaction_abs_error": 0.03838839763193391 }, "000063": { "activation_energy_pred": 129.88448306603823, "activation_energy_ref": 114.26047914716764, "activation_energy_abs_error": 15.624003918870585, "enthalpy_of_reaction_pred": 69.55322513211286, "enthalpy_of_reaction_ref": 68.48167379075312, "enthalpy_of_reaction_abs_error": 1.0715513413597364 }, "005723": { "activation_energy_pred": 78.336051035134, "activation_energy_ref": 66.47839140929864, "activation_energy_abs_error": 11.857659625835367, "enthalpy_of_reaction_pred": -1.2386036529933335, "enthalpy_of_reaction_ref": -2.7442120323248673, "enthalpy_of_reaction_abs_error": 1.5056083793315338 }, "000251": { "activation_energy_pred": 126.10111190780299, "activation_energy_ref": 104.87375170135056, "activation_energy_abs_error": 21.22736020645243, "enthalpy_of_reaction_pred": 19.243396754201967, "enthalpy_of_reaction_ref": 18.128120156092336, "enthalpy_of_reaction_abs_error": 1.1152765981096309 }, "001383": { "activation_energy_pred": 109.05342162935995, "activation_energy_ref": 102.79602090831031, "activation_energy_abs_error": 6.257400721049635, "enthalpy_of_reaction_pred": 12.453596729174023, "enthalpy_of_reaction_ref": 12.615755162609275, "enthalpy_of_reaction_abs_error": 0.16215843343525194 }, "002506": { "activation_energy_pred": 99.25719273748109, "activation_energy_ref": 78.67879844273557, "activation_energy_abs_error": 20.57839429474552, "enthalpy_of_reaction_pred": 85.94783348444616, "enthalpy_of_reaction_ref": 45.504909717448754, "enthalpy_of_reaction_abs_error": 40.44292376699741 }, "007848": { "activation_energy_pred": 122.75688204471953, "activation_energy_ref": 118.65937963619945, "activation_energy_abs_error": 4.097502408520086, "enthalpy_of_reaction_pred": -9.25574729780783, "enthalpy_of_reaction_ref": -7.702455809019739, "enthalpy_of_reaction_abs_error": 1.5532914887880906 }, "011111": { "activation_energy_pred": 81.78162119712215, "activation_energy_ref": 58.907071144814836, "activation_energy_abs_error": 22.874550052307313, "enthalpy_of_reaction_pred": 49.0149245588691, "enthalpy_of_reaction_ref": 38.36843386152759, "enthalpy_of_reaction_abs_error": 10.646490697341505 }, "007074": { "activation_energy_pred": 118.7257901558769, "activation_energy_ref": 102.6303511968872, "activation_energy_abs_error": 16.09543895898969, "enthalpy_of_reaction_pred": 86.00413365048007, "enthalpy_of_reaction_ref": 68.38491252367385, "enthalpy_of_reaction_abs_error": 17.619221126806224 }, "008800": { "activation_energy_pred": 76.27546495790011, "activation_energy_ref": 70.40605219261488, "activation_energy_abs_error": 5.869412765285233, "enthalpy_of_reaction_pred": 12.633757260540733, "enthalpy_of_reaction_ref": 14.814426291413838, "enthalpy_of_reaction_abs_error": 2.180669030873105 }, "005347": { "activation_energy_pred": 98.10866935015656, "activation_energy_ref": 107.35879367077723, "activation_energy_abs_error": 9.250124320620671, "enthalpy_of_reaction_pred": 28.18386312216171, "enthalpy_of_reaction_ref": 27.310514585929923, "enthalpy_of_reaction_abs_error": 0.8733485362317879 }, "004295": { "activation_energy_pred": 59.160214480158174, "activation_energy_ref": 43.89120145566994, "activation_energy_abs_error": 15.269013024488231, "enthalpy_of_reaction_pred": -8.872906168719055, "enthalpy_of_reaction_ref": -10.46732507602428, "enthalpy_of_reaction_abs_error": 1.5944189073052257 }, "000635": { "activation_energy_pred": 66.89585729475948, "activation_energy_ref": 47.550057835207554, "activation_energy_abs_error": 19.345799459551927, "enthalpy_of_reaction_pred": 63.67548779697972, "enthalpy_of_reaction_ref": 44.62378792912932, "enthalpy_of_reaction_abs_error": 19.051699867850402 }, "008458": { "activation_energy_pred": 74.76662050787127, "activation_energy_ref": 77.76757151194033, "activation_energy_abs_error": 3.0009510040690657, "enthalpy_of_reaction_pred": 59.65565594137297, "enthalpy_of_reaction_ref": 67.75241393319448, "enthalpy_of_reaction_abs_error": 8.096757991821505 }, "002162": { "activation_energy_pred": 92.96283417366794, "activation_energy_ref": 91.15965507485089, "activation_energy_abs_error": 1.8031790988170542, "enthalpy_of_reaction_pred": 101.61053967819316, "enthalpy_of_reaction_ref": 76.652906707488, "enthalpy_of_reaction_abs_error": 24.957632970705163 }, "007410": { "activation_energy_pred": 101.92582060801215, "activation_energy_ref": 82.81295507890172, "activation_energy_abs_error": 19.112865529110422, "enthalpy_of_reaction_pred": 92.08455158333527, "enthalpy_of_reaction_ref": 56.80398300863453, "enthalpy_of_reaction_abs_error": 35.28056857470074 }, "011575": { "activation_energy_pred": 132.89091193283093, "activation_energy_ref": 118.97693939079181, "activation_energy_abs_error": 13.913972542039119, "enthalpy_of_reaction_pred": 17.520611673244275, "enthalpy_of_reaction_ref": 18.378453630954027, "enthalpy_of_reaction_abs_error": 0.857841957709752 }, "003282": { "activation_energy_pred": 94.79821958672255, "activation_energy_ref": 79.55774063969147, "activation_energy_abs_error": 15.240478947031079, "enthalpy_of_reaction_pred": 75.7237233306223, "enthalpy_of_reaction_ref": 59.1996672556852, "enthalpy_of_reaction_abs_error": 16.524056074937107 }, "002350": { "activation_energy_pred": 58.529652620462, "activation_energy_ref": 54.94859688638826, "activation_energy_abs_error": 3.5810557340737432, "enthalpy_of_reaction_pred": 18.421414329932304, "enthalpy_of_reaction_ref": 19.4561286358512, "enthalpy_of_reaction_abs_error": 1.0347143059188966 }, "010695": { "activation_energy_pred": 71.59129114294774, "activation_energy_ref": 71.64837337829522, "activation_energy_abs_error": 0.05708223534747958, "enthalpy_of_reaction_pred": 27.429440897190943, "enthalpy_of_reaction_ref": 24.986000139004318, "enthalpy_of_reaction_abs_error": 2.4434407581866253 }, "007622": { "activation_energy_pred": 99.24593270427431, "activation_energy_ref": 75.98833039859892, "activation_energy_abs_error": 23.25760230567539, "enthalpy_of_reaction_pred": 8.33242457464803, "enthalpy_of_reaction_ref": 9.277220708783716, "enthalpy_of_reaction_abs_error": 0.9447961341356859 }, "011747": { "activation_energy_pred": 63.10122610334656, "activation_energy_ref": 52.8842876420822, "activation_energy_abs_error": 10.216938461264363, "enthalpy_of_reaction_pred": 0.33780099626164883, "enthalpy_of_reaction_ref": 0.816757139924448, "enthalpy_of_reaction_abs_error": 0.47895614366279915 }, "005175": { "activation_energy_pred": 94.51671875649481, "activation_energy_ref": 114.34185984387295, "activation_energy_abs_error": 19.825141087378142, "enthalpy_of_reaction_pred": 35.85194573752233, "enthalpy_of_reaction_ref": 37.186127177701565, "enthalpy_of_reaction_abs_error": 1.3341814401792362 }, "005949": { "activation_energy_pred": 115.1000594625948, "activation_energy_ref": 99.3884474254155, "activation_energy_abs_error": 15.711612037179293, "enthalpy_of_reaction_pred": 51.570952097303234, "enthalpy_of_reaction_ref": 53.493992579198675, "enthalpy_of_reaction_abs_error": 1.9230404818954412 }, "000407": { "activation_energy_pred": 70.15000689218869, "activation_energy_ref": 52.984792505041696, "activation_energy_abs_error": 17.16521438714699, "enthalpy_of_reaction_pred": 26.12327704494237, "enthalpy_of_reaction_ref": 25.870775852090446, "enthalpy_of_reaction_abs_error": 0.2525011928519234 }, "009745": { "activation_energy_pred": 90.62074726619176, "activation_energy_ref": 93.31147358691669, "activation_energy_abs_error": 2.6907263207249343, "enthalpy_of_reaction_pred": 56.22134581263526, "enthalpy_of_reaction_ref": 61.492368165636435, "enthalpy_of_reaction_abs_error": 5.271022353001172 }, "008697": { "activation_energy_pred": 116.36118318198714, "activation_energy_ref": 97.29569731917582, "activation_energy_abs_error": 19.06548586281133, "enthalpy_of_reaction_pred": 47.60742040773039, "enthalpy_of_reaction_ref": 9.389288437436335, "enthalpy_of_reaction_abs_error": 38.21813197029405 }, "010668": { "activation_energy_pred": 126.24749233949115, "activation_energy_ref": 119.7680363515392, "activation_energy_abs_error": 6.479455987951951, "enthalpy_of_reaction_pred": 40.40099915393512, "enthalpy_of_reaction_ref": 41.22578340061591, "enthalpy_of_reaction_abs_error": 0.8247842466807924 }, "005188": { "activation_energy_pred": 133.960615087708, "activation_energy_ref": 122.54980237720883, "activation_energy_abs_error": 11.410812710499158, "enthalpy_of_reaction_pred": 26.562418340094155, "enthalpy_of_reaction_ref": 26.730007035977906, "enthalpy_of_reaction_abs_error": 0.16758869588375092 }, "004866": { "activation_energy_pred": 134.06195538656902, "activation_energy_ref": 118.11108785675606, "activation_energy_abs_error": 15.950867529812967, "enthalpy_of_reaction_pred": 37.81119151588064, "enthalpy_of_reaction_ref": 38.1218073987402, "enthalpy_of_reaction_abs_error": 0.3106158828595653 }, "001528": { "activation_energy_pred": 142.2479995295289, "activation_energy_ref": 119.08741851651575, "activation_energy_abs_error": 23.160581013013143, "enthalpy_of_reaction_pred": 86.28563448070781, "enthalpy_of_reaction_ref": 64.10943385650171, "enthalpy_of_reaction_abs_error": 22.176200624206103 }, "004268": { "activation_energy_pred": 67.4363388888014, "activation_energy_ref": 86.23423274068045, "activation_energy_abs_error": 18.797893851879053, "enthalpy_of_reaction_pred": 47.99026153681916, "enthalpy_of_reaction_ref": 50.938556725071976, "enthalpy_of_reaction_abs_error": 2.948295188252814 }, "009577": { "activation_energy_pred": 106.03573272933136, "activation_energy_ref": 79.92851432529278, "activation_energy_abs_error": 26.107218404038576, "enthalpy_of_reaction_pred": 103.63734565579216, "enthalpy_of_reaction_ref": 70.77284458174836, "enthalpy_of_reaction_abs_error": 32.8645010740438 }, "011588": { "activation_energy_pred": 107.28559641551692, "activation_energy_ref": 113.10981161540258, "activation_energy_abs_error": 5.824215199885657, "enthalpy_of_reaction_pred": 59.835816472710576, "enthalpy_of_reaction_ref": 48.259435871616006, "enthalpy_of_reaction_abs_error": 11.57638060109457 }, "003871": { "activation_energy_pred": 79.92371571759577, "activation_energy_ref": 73.79690543515608, "activation_energy_abs_error": 6.126810282439692, "enthalpy_of_reaction_pred": 31.325412387464894, "enthalpy_of_reaction_ref": 27.954758961044718, "enthalpy_of_reaction_abs_error": 3.3706534264201764 }, "010802": { "activation_energy_pred": 111.60944916779408, "activation_energy_ref": 107.68851976681617, "activation_energy_abs_error": 3.9209294009779114, "enthalpy_of_reaction_pred": 89.49474394528079, "enthalpy_of_reaction_ref": 79.46785398962675, "enthalpy_of_reaction_abs_error": 10.026889955654042 }, "003429": { "activation_energy_pred": 93.61591609977768, "activation_energy_ref": 75.70923496526666, "activation_energy_abs_error": 17.906681134511018, "enthalpy_of_reaction_pred": 21.484143362788018, "enthalpy_of_reaction_ref": 17.80207841898664, "enthalpy_of_reaction_abs_error": 3.682064943801379 }, "009113": { "activation_energy_pred": 133.2737530619488, "activation_energy_ref": 109.36703092959942, "activation_energy_abs_error": 23.906722132349387, "enthalpy_of_reaction_pred": 79.20307359224535, "enthalpy_of_reaction_ref": 64.0871019246697, "enthalpy_of_reaction_abs_error": 15.11597166757565 }, "006967": { "activation_energy_pred": 128.49949898131308, "activation_energy_ref": 102.450938338181, "activation_energy_abs_error": 26.048560643132078, "enthalpy_of_reaction_pred": 55.87228478313773, "enthalpy_of_reaction_ref": 57.626954939391, "enthalpy_of_reaction_abs_error": 1.754670156253269 }, "007089": { "activation_energy_pred": 98.25504978190293, "activation_energy_ref": 88.70827277511125, "activation_energy_abs_error": 9.546777006791672, "enthalpy_of_reaction_pred": 97.55692772293696, "enthalpy_of_reaction_ref": 63.923607160977554, "enthalpy_of_reaction_abs_error": 33.63332056195941 }, "009321": { "activation_energy_pred": 123.09468304101028, "activation_energy_ref": 107.36698235530639, "activation_energy_abs_error": 15.727700685703894, "enthalpy_of_reaction_pred": 78.16715053701773, "enthalpy_of_reaction_ref": 70.94420636864379, "enthalpy_of_reaction_abs_error": 7.222944168373942 }, "006369": { "activation_energy_pred": 135.9761610321002, "activation_energy_ref": 118.79929629704566, "activation_energy_abs_error": 17.17686473505455, "enthalpy_of_reaction_pred": 21.0675221340789, "enthalpy_of_reaction_ref": 22.227299352700356, "enthalpy_of_reaction_abs_error": 1.159777218621457 }, "001970": { "activation_energy_pred": 144.42118593884516, "activation_energy_ref": 90.85106801512302, "activation_energy_abs_error": 53.57011792372214, "enthalpy_of_reaction_pred": 121.40567805961473, "enthalpy_of_reaction_ref": 75.03375461298856, "enthalpy_of_reaction_abs_error": 46.37192344662617 }, "000258": { "activation_energy_pred": 111.76708963271813, "activation_energy_ref": 117.70870714762714, "activation_energy_abs_error": 5.941617514909012, "enthalpy_of_reaction_pred": 36.00958620241727, "enthalpy_of_reaction_ref": 33.259176923311315, "enthalpy_of_reaction_abs_error": 2.750409279105952 }, "007841": { "activation_energy_pred": 95.46256154603907, "activation_energy_ref": 78.60644710506313, "activation_energy_abs_error": 16.856114440975944, "enthalpy_of_reaction_pred": 22.947947679960635, "enthalpy_of_reaction_ref": 20.669989381392952, "enthalpy_of_reaction_abs_error": 2.2779582985676825 }, "008035": { "activation_energy_pred": 96.20572373783216, "activation_energy_ref": 61.12439260748215, "activation_energy_abs_error": 35.08133113035001, "enthalpy_of_reaction_pred": 28.03748269044445, "enthalpy_of_reaction_ref": 28.86168820504099, "enthalpy_of_reaction_abs_error": 0.8242055145965423 }, "011924": { "activation_energy_pred": 89.26954328108695, "activation_energy_ref": 70.64044956292491, "activation_energy_abs_error": 18.62909371816204, "enthalpy_of_reaction_pred": 80.53175751087838, "enthalpy_of_reaction_ref": 66.02038330509095, "enthalpy_of_reaction_abs_error": 14.511374205787433 }, "006993": { "activation_energy_pred": 97.57944778935052, "activation_energy_ref": 101.97593175596558, "activation_energy_abs_error": 4.396483966615051, "enthalpy_of_reaction_pred": 22.384946019534254, "enthalpy_of_reaction_ref": 28.77364229116938, "enthalpy_of_reaction_abs_error": 6.388696271635126 }, "008809": { "activation_energy_pred": 51.07551063611754, "activation_energy_ref": 46.22431378607871, "activation_energy_abs_error": 4.851196850038832, "enthalpy_of_reaction_pred": 5.832697202276904, "enthalpy_of_reaction_ref": 5.151917164184852, "enthalpy_of_reaction_abs_error": 0.6807800380920526 }, "011118": { "activation_energy_pred": 81.39878006800427, "activation_energy_ref": 59.10314186938922, "activation_energy_abs_error": 22.295638198615052, "enthalpy_of_reaction_pred": -27.091639900871087, "enthalpy_of_reaction_ref": -21.8638727987709, "enthalpy_of_reaction_abs_error": 5.227767102100188 }, "008207": { "activation_energy_pred": 68.77628284067032, "activation_energy_ref": 58.78784880443709, "activation_energy_abs_error": 9.98843403623323, "enthalpy_of_reaction_pred": -9.413387762731872, "enthalpy_of_reaction_ref": -7.183704601746285, "enthalpy_of_reaction_abs_error": 2.229683160985587 }, "001984": { "activation_energy_pred": 102.41000203602016, "activation_energy_ref": 88.80780085691367, "activation_energy_abs_error": 13.602201179106487, "enthalpy_of_reaction_pred": 26.235877377010183, "enthalpy_of_reaction_ref": 24.89139794372022, "enthalpy_of_reaction_abs_error": 1.344479433289962 }, "005518": { "activation_energy_pred": 98.99821197369602, "activation_energy_ref": 81.70526033561327, "activation_energy_abs_error": 17.29295163808274, "enthalpy_of_reaction_pred": 10.787111814250238, "enthalpy_of_reaction_ref": 11.15233949321555, "enthalpy_of_reaction_abs_error": 0.3652276789653115 }, "000856": { "activation_energy_pred": 104.62822857819265, "activation_energy_ref": 98.18508434825344, "activation_energy_abs_error": 6.443144229939207, "enthalpy_of_reaction_pred": 38.880894670728594, "enthalpy_of_reaction_ref": 34.45837948733242, "enthalpy_of_reaction_abs_error": 4.422515183396172 }, "002359": { "activation_energy_pred": 97.44432739084004, "activation_energy_ref": 70.29099576195586, "activation_energy_abs_error": 27.15333162888419, "enthalpy_of_reaction_pred": 81.72532103105914, "enthalpy_of_reaction_ref": 51.24286912762909, "enthalpy_of_reaction_abs_error": 30.482451903430047 }, "008663": { "activation_energy_pred": 107.37567668117117, "activation_energy_ref": 162.68278867358458, "activation_energy_abs_error": 55.30711199241341, "enthalpy_of_reaction_pred": 31.753293649409898, "enthalpy_of_reaction_ref": 32.95540838318993, "enthalpy_of_reaction_abs_error": 1.2021147337800357 }, "004892": { "activation_energy_pred": 94.97838011806016, "activation_energy_ref": 145.2384393364773, "activation_energy_abs_error": 50.260059218417155, "enthalpy_of_reaction_pred": 34.410661486763274, "enthalpy_of_reaction_ref": 35.22645475779427, "enthalpy_of_reaction_abs_error": 0.8157932710309979 }, "005940": { "activation_energy_pred": 132.68823133507976, "activation_energy_ref": 135.04009141755523, "activation_energy_abs_error": 2.3518600824754685, "enthalpy_of_reaction_pred": 50.33234844429535, "enthalpy_of_reaction_ref": 52.437361668475205, "enthalpy_of_reaction_abs_error": 2.1050132241798565 }, "009583": { "activation_energy_pred": 68.97896343845059, "activation_energy_ref": 75.50559854751918, "activation_energy_abs_error": 6.526635109068593, "enthalpy_of_reaction_pred": 37.87875171515043, "enthalpy_of_reaction_ref": 29.57021715841256, "enthalpy_of_reaction_abs_error": 8.308534556737868 }, "008451": { "activation_energy_pred": 72.67225433100248, "activation_energy_ref": 65.57262431280105, "activation_energy_abs_error": 7.099630018201424, "enthalpy_of_reaction_pred": 78.73015219744411, "enthalpy_of_reaction_ref": 44.19525124554639, "enthalpy_of_reaction_abs_error": 34.534900951897725 }, "002957": { "activation_energy_pred": 99.3134929035441, "activation_energy_ref": 88.81339736268274, "activation_energy_abs_error": 10.500095540861366, "enthalpy_of_reaction_pred": 19.705058115767315, "enthalpy_of_reaction_ref": 19.674201473302674, "enthalpy_of_reaction_abs_error": 0.03085664246464148 }, "007419": { "activation_energy_pred": 164.95948651211802, "activation_energy_ref": 134.64159191722865, "activation_energy_abs_error": 30.317894594889367, "enthalpy_of_reaction_pred": 26.235877377010183, "enthalpy_of_reaction_ref": 26.512603939365363, "enthalpy_of_reaction_abs_error": 0.27672656235517934 }, "003885": { "activation_energy_pred": 105.28131050433149, "activation_energy_ref": 87.76357449029456, "activation_energy_abs_error": 17.517736014036927, "enthalpy_of_reaction_pred": 36.662668128556106, "enthalpy_of_reaction_ref": 35.62506080936873, "enthalpy_of_reaction_abs_error": 1.037607319187373 }, "004401": { "activation_energy_pred": 109.05342162933084, "activation_energy_ref": 89.95233379356796, "activation_energy_abs_error": 19.101087835762883, "enthalpy_of_reaction_pred": 13.669680315739242, "enthalpy_of_reaction_ref": 13.317584887845442, "enthalpy_of_reaction_abs_error": 0.35209542789380066 }, "001173": { "activation_energy_pred": 124.51344722532667, "activation_energy_ref": 115.3151498438383, "activation_energy_abs_error": 9.198297381488374, "enthalpy_of_reaction_pred": 46.12109602414421, "enthalpy_of_reaction_ref": 44.93035560066346, "enthalpy_of_reaction_abs_error": 1.1907404234807473 }, "003624": { "activation_energy_pred": 101.07005808415124, "activation_energy_ref": 79.13505799183622, "activation_energy_abs_error": 21.935000092315022, "enthalpy_of_reaction_pred": 73.93337805039482, "enthalpy_of_reaction_ref": 40.521539521054365, "enthalpy_of_reaction_abs_error": 33.41183852934046 }, "010233": { "activation_energy_pred": 135.615839969425, "activation_energy_ref": 134.27432808026788, "activation_energy_abs_error": 1.3415118891571183, "enthalpy_of_reaction_pred": 11.28255327543593, "enthalpy_of_reaction_ref": 13.833882721373811, "enthalpy_of_reaction_abs_error": 2.5513294459378812 }, "007284": { "activation_energy_pred": 88.00841956169461, "activation_energy_ref": 112.82067358365748, "activation_energy_abs_error": 24.81225402196287, "enthalpy_of_reaction_pred": 47.47230000921991, "enthalpy_of_reaction_ref": 47.1069242778176, "enthalpy_of_reaction_abs_error": 0.3653757314023096 }, "006356": { "activation_energy_pred": 109.1998020610481, "activation_energy_ref": 113.30134293658193, "activation_energy_abs_error": 4.1015408755338285, "enthalpy_of_reaction_pred": 34.79350261585205, "enthalpy_of_reaction_ref": 35.33588079715264, "enthalpy_of_reaction_abs_error": 0.5423781813005917 }, "003416": { "activation_energy_pred": 158.99166891133063, "activation_energy_ref": 162.9717188742943, "activation_energy_abs_error": 3.980049962963676, "enthalpy_of_reaction_pred": 131.922549076844, "enthalpy_of_reaction_ref": 156.8023032300407, "enthalpy_of_reaction_abs_error": 24.8797541531967 }, "006958": { "activation_energy_pred": 127.55365619176882, "activation_energy_ref": 113.09369014459662, "activation_energy_abs_error": 14.459966047172202, "enthalpy_of_reaction_pred": 84.29260860270006, "enthalpy_of_reaction_ref": 60.203577646112535, "enthalpy_of_reaction_abs_error": 24.08903095658752 }, "010001": { "activation_energy_pred": 107.98371847448288, "activation_energy_ref": 113.60978046082892, "activation_energy_abs_error": 5.626061986346031, "enthalpy_of_reaction_pred": 71.1183697481465, "enthalpy_of_reaction_ref": 74.71029846582678, "enthalpy_of_reaction_abs_error": 3.5919287176802754 }, "009910": { "activation_energy_pred": 109.13224186180742, "activation_energy_ref": 119.63556540411082, "activation_energy_abs_error": 10.503323542303406, "enthalpy_of_reaction_pred": 36.234786866640206, "enthalpy_of_reaction_ref": 33.69228193850722, "enthalpy_of_reaction_abs_error": 2.542504928132985 }, "006164": { "activation_energy_pred": 90.94728822924662, "activation_energy_ref": 86.75047227868345, "activation_energy_abs_error": 4.1968159505631775, "enthalpy_of_reaction_pred": 42.326464832702186, "enthalpy_of_reaction_ref": 39.12152470825822, "enthalpy_of_reaction_abs_error": 3.204940124443965 }, "004633": { "activation_energy_pred": 78.3698311347689, "activation_energy_ref": 117.54256887486554, "activation_energy_abs_error": 39.172737740096636, "enthalpy_of_reaction_pred": 81.71406099785236, "enthalpy_of_reaction_ref": 80.2089196218003, "enthalpy_of_reaction_abs_error": 1.5051413760520518 }, "001341": { "activation_energy_pred": 79.03417309411452, "activation_energy_ref": 51.52536691719433, "activation_energy_abs_error": 27.50880617692019, "enthalpy_of_reaction_pred": 31.651953350548865, "enthalpy_of_reaction_ref": 27.63552777224686, "enthalpy_of_reaction_abs_error": 4.016425578302005 }, "000293": { "activation_energy_pred": 106.81267502074479, "activation_energy_ref": 81.20816924850806, "activation_energy_abs_error": 25.604505772236735, "enthalpy_of_reaction_pred": 71.28727024627733, "enthalpy_of_reaction_ref": 49.55974821772543, "enthalpy_of_reaction_abs_error": 21.727522028551903 }, "009548": { "activation_energy_pred": 105.05610984013765, "activation_energy_ref": 72.43617534957593, "activation_energy_abs_error": 32.61993449056172, "enthalpy_of_reaction_pred": 67.53767918769154, "enthalpy_of_reaction_ref": 65.7711981725297, "enthalpy_of_reaction_abs_error": 1.766481015161844 }, "003072": { "activation_energy_pred": 94.11135756096337, "activation_energy_ref": 87.35945212864317, "activation_energy_abs_error": 6.7519054323202, "enthalpy_of_reaction_pred": 43.756489050225355, "enthalpy_of_reaction_ref": 44.831692226900486, "enthalpy_of_reaction_abs_error": 1.0752031766751315 }, "006500": { "activation_energy_pred": 114.176736739435, "activation_energy_ref": 97.76993677116116, "activation_energy_abs_error": 16.406799968273845, "enthalpy_of_reaction_pred": 50.692669506999664, "enthalpy_of_reaction_ref": 52.097317748266505, "enthalpy_of_reaction_abs_error": 1.404648241266841 }, "010465": { "activation_energy_pred": 104.5381483125384, "activation_energy_ref": 89.750841261819, "activation_energy_abs_error": 14.787307050719392, "enthalpy_of_reaction_pred": 8.64770550452522, "enthalpy_of_reaction_ref": 7.385666761576431, "enthalpy_of_reaction_abs_error": 1.2620387429487891 }, "004257": { "activation_energy_pred": 111.33920837077312, "activation_energy_ref": 86.58952658387716, "activation_energy_abs_error": 24.749681786895962, "enthalpy_of_reaction_pred": 83.66204674300388, "enthalpy_of_reaction_ref": 80.87238341916236, "enthalpy_of_reaction_abs_error": 2.7896633238415234 }, "005385": { "activation_energy_pred": 102.00464084048872, "activation_energy_ref": 82.95465775713092, "activation_energy_abs_error": 19.0499830833578, "enthalpy_of_reaction_pred": 90.00144543967326, "enthalpy_of_reaction_ref": 81.46901582847931, "enthalpy_of_reaction_abs_error": 8.532429611193947 }, "001725": { "activation_energy_pred": 132.75579153434956, "activation_energy_ref": 122.05732555536088, "activation_energy_abs_error": 10.69846597898868, "enthalpy_of_reaction_pred": 43.37364792113658, "enthalpy_of_reaction_ref": 45.046201626450056, "enthalpy_of_reaction_abs_error": 1.6725537053134758 }, "004065": { "activation_energy_pred": 90.23790613707388, "activation_energy_ref": 80.87487751824665, "activation_energy_abs_error": 9.36302861882723, "enthalpy_of_reaction_pred": 24.65947272774065, "enthalpy_of_reaction_ref": 23.680117893527495, "enthalpy_of_reaction_abs_error": 0.9793548342131544 }, "004859": { "activation_energy_pred": 93.79607663111528, "activation_energy_ref": 86.96920600906014, "activation_energy_abs_error": 6.826870622055139, "enthalpy_of_reaction_pred": 39.09483530171565, "enthalpy_of_reaction_ref": 38.255002303863876, "enthalpy_of_reaction_abs_error": 0.8398329978517722 }, "001517": { "activation_energy_pred": 87.37785770199844, "activation_energy_ref": 64.047742147377, "activation_energy_abs_error": 23.330115554621443, "enthalpy_of_reaction_pred": 59.79077633988345, "enthalpy_of_reaction_ref": 41.64909274215461, "enthalpy_of_reaction_abs_error": 18.141683597728843 }, "002392": { "activation_energy_pred": 85.2497114254802, "activation_energy_ref": 72.86330063891364, "activation_energy_abs_error": 12.386410786566557, "enthalpy_of_reaction_pred": 27.22676029941067, "enthalpy_of_reaction_ref": 27.473447791388026, "enthalpy_of_reaction_abs_error": 0.2466874919773545 }, "003240": { "activation_energy_pred": 110.20194501665537, "activation_energy_ref": 85.531892662053, "activation_energy_abs_error": 24.670052354602376, "enthalpy_of_reaction_pred": 89.31458341391408, "enthalpy_of_reaction_ref": 66.86658877329319, "enthalpy_of_reaction_abs_error": 22.44799464062089 }, "006732": { "activation_energy_pred": 160.23027256430942, "activation_energy_ref": 140.67036324070068, "activation_energy_abs_error": 19.559909323608736, "enthalpy_of_reaction_pred": 92.89527397439815, "enthalpy_of_reaction_ref": 70.14155394694535, "enthalpy_of_reaction_abs_error": 22.7537200274528 }, "011785": { "activation_energy_pred": 134.60243698058184, "activation_energy_ref": 120.21398541834787, "activation_energy_abs_error": 14.388451562233968, "enthalpy_of_reaction_pred": 104.67326871101977, "enthalpy_of_reaction_ref": 74.13979360478697, "enthalpy_of_reaction_abs_error": 30.5334751062328 }, "010657": { "activation_energy_pred": 108.20891913867672, "activation_energy_ref": 109.39658750325907, "activation_energy_abs_error": 1.1876683645823505, "enthalpy_of_reaction_pred": -1.6439648485102225, "enthalpy_of_reaction_ref": -1.5771392072201706, "enthalpy_of_reaction_abs_error": 0.06682564129005186 }, "002154": { "activation_energy_pred": 123.56760443575331, "activation_energy_ref": 78.91487527932622, "activation_energy_abs_error": 44.652729156427085, "enthalpy_of_reaction_pred": 75.14946163698914, "enthalpy_of_reaction_ref": 40.02915569607285, "enthalpy_of_reaction_abs_error": 35.120305940916296 }, "003086": { "activation_energy_pred": 90.89098806318361, "activation_energy_ref": 78.29337247423246, "activation_energy_abs_error": 12.597615588951157, "enthalpy_of_reaction_pred": 4.639133682096144, "enthalpy_of_reaction_ref": 4.259825004643062, "enthalpy_of_reaction_abs_error": 0.37930867745308205 }, "011543": { "activation_energy_pred": 86.79233597512939, "activation_energy_ref": 58.91027232154738, "activation_energy_abs_error": 27.88206365358201, "enthalpy_of_reaction_pred": 17.047690278472146, "enthalpy_of_reaction_ref": 17.518496669625165, "enthalpy_of_reaction_abs_error": 0.4708063911530189 }, "002968": { "activation_energy_pred": 143.14880218624603, "activation_energy_ref": 118.98006576843909, "activation_energy_abs_error": 24.16873641780694, "enthalpy_of_reaction_pred": 85.65507262101164, "enthalpy_of_reaction_ref": 87.8690267005295, "enthalpy_of_reaction_abs_error": 2.213954079517862 }, "007426": { "activation_energy_pred": 103.68238578864839, "activation_energy_ref": 102.72835769370431, "activation_energy_abs_error": 0.9540280949440785, "enthalpy_of_reaction_pred": 1.6890049813664518, "enthalpy_of_reaction_ref": 0.5410002451390028, "enthalpy_of_reaction_abs_error": 1.148004736227449 }, "010491": { "activation_energy_pred": 91.4539897236682, "activation_energy_ref": 59.62059777165996, "activation_energy_abs_error": 31.833391952008242, "enthalpy_of_reaction_pred": 78.77519233030034, "enthalpy_of_reaction_ref": 49.292479517811444, "enthalpy_of_reaction_abs_error": 29.4827128124889 }, "005371": { "activation_energy_pred": 83.87598737399094, "activation_energy_ref": 93.58511263728724, "activation_energy_abs_error": 9.7091252632963, "enthalpy_of_reaction_pred": 30.53721006284468, "enthalpy_of_reaction_ref": 31.75563309129211, "enthalpy_of_reaction_abs_error": 1.2184230284474324 }, "000603": { "activation_energy_pred": 135.80726053396938, "activation_energy_ref": 113.29769967947504, "activation_energy_abs_error": 22.50956085449434, "enthalpy_of_reaction_pred": 79.2931538578996, "enthalpy_of_reaction_ref": 67.94829151037266, "enthalpy_of_reaction_abs_error": 11.344862347526941 }, "004091": { "activation_energy_pred": 126.65285353502259, "activation_energy_ref": 83.36103262662073, "activation_energy_abs_error": 43.29182090840186, "enthalpy_of_reaction_pred": 79.06795319370576, "enthalpy_of_reaction_ref": 43.629047522554174, "enthalpy_of_reaction_abs_error": 35.43890567115159 }, "005143": { "activation_energy_pred": 131.3708074495953, "activation_energy_ref": 102.56364386741188, "activation_energy_abs_error": 28.80716358218342, "enthalpy_of_reaction_pred": 27.15920010014088, "enthalpy_of_reaction_ref": 27.920690782688325, "enthalpy_of_reaction_abs_error": 0.7614906825474463 }, "000431": { "activation_energy_pred": 127.0807347969967, "activation_energy_ref": 99.28797726370976, "activation_energy_abs_error": 27.79275753328693, "enthalpy_of_reaction_pred": 63.85564832834643, "enthalpy_of_reaction_ref": 67.98702748049982, "enthalpy_of_reaction_abs_error": 4.131379152153386 }, "002366": { "activation_energy_pred": 105.56281133454468, "activation_energy_ref": 78.63538903316658, "activation_energy_abs_error": 26.9274223013781, "enthalpy_of_reaction_pred": 90.4968869008735, "enthalpy_of_reaction_ref": 76.16088815579133, "enthalpy_of_reaction_abs_error": 14.335998745082179 }, "011771": { "activation_energy_pred": 122.41908104845788, "activation_energy_ref": 119.28148183840676, "activation_energy_abs_error": 3.137599210051121, "enthalpy_of_reaction_pred": 46.436376953992294, "enthalpy_of_reaction_ref": 45.411424426187295, "enthalpy_of_reaction_abs_error": 1.0249525278049987 }, "007614": { "activation_energy_pred": 91.43146965722553, "activation_energy_ref": 88.61064981206437, "activation_energy_abs_error": 2.820819845161168, "enthalpy_of_reaction_pred": 3.828411291062366, "enthalpy_of_reaction_ref": 7.660147992341081, "enthalpy_of_reaction_abs_error": 3.8317367012787145 }, "005527": { "activation_energy_pred": 106.63251448940719, "activation_energy_ref": 82.01479757009656, "activation_energy_abs_error": 24.617716919310624, "enthalpy_of_reaction_pred": 33.284658165852306, "enthalpy_of_reaction_ref": 34.6161854385864, "enthalpy_of_reaction_abs_error": 1.3315272727340925 }, "000869": { "activation_energy_pred": 115.25769992748974, "activation_energy_ref": 98.26972068951, "activation_energy_abs_error": 16.987979237979744, "enthalpy_of_reaction_pred": 81.38752003476839, "enthalpy_of_reaction_ref": 50.89088947567507, "enthalpy_of_reaction_abs_error": 30.49663055909332 }, "001187": { "activation_energy_pred": 106.84645512036514, "activation_energy_ref": 57.08045382084674, "activation_energy_abs_error": 49.76600129951839, "enthalpy_of_reaction_pred": 91.47650979005266, "enthalpy_of_reaction_ref": 49.93127673439449, "enthalpy_of_reaction_abs_error": 41.54523305565817 }, "000055": { "activation_energy_pred": 75.82506362951244, "activation_energy_ref": 101.88702797400765, "activation_energy_abs_error": 26.06196434449521, "enthalpy_of_reaction_pred": 25.864296281099087, "enthalpy_of_reaction_ref": 26.912550288339844, "enthalpy_of_reaction_abs_error": 1.0482540072407573 }, "008238": { "activation_energy_pred": 125.88717127681593, "activation_energy_ref": 121.42672191793099, "activation_energy_abs_error": 4.460449358884944, "enthalpy_of_reaction_pred": 1.8691655127040576, "enthalpy_of_reaction_ref": 1.6266177626675926, "enthalpy_of_reaction_abs_error": 0.242547750036465 }, "002702": { "activation_energy_pred": 122.98208270888426, "activation_energy_ref": 104.4056375574437, "activation_energy_abs_error": 18.576445151440566, "enthalpy_of_reaction_pred": 22.655186816555215, "enthalpy_of_reaction_ref": 25.246214063896332, "enthalpy_of_reaction_abs_error": 2.591027247341117 }, "007270": { "activation_energy_pred": 58.529652620491106, "activation_energy_ref": 53.268717439321335, "activation_energy_abs_error": 5.260935181169771, "enthalpy_of_reaction_pred": 19.79513838145067, "enthalpy_of_reaction_ref": 20.612638217862695, "enthalpy_of_reaction_abs_error": 0.8174998364120256 }, "011315": { "activation_energy_pred": 85.89153331838315, "activation_energy_ref": 57.074562322872225, "activation_energy_abs_error": 28.81697099551093, "enthalpy_of_reaction_pred": 22.756527115416247, "enthalpy_of_reaction_ref": 25.817703424516367, "enthalpy_of_reaction_abs_error": 3.0611763091001194 }, "002530": { "activation_energy_pred": 79.09047326014843, "activation_energy_ref": 48.571446622838266, "activation_energy_abs_error": 30.519026637310162, "enthalpy_of_reaction_pred": 15.595145994477207, "enthalpy_of_reaction_ref": 14.317066818504827, "enthalpy_of_reaction_abs_error": 1.2780791759723797 }, "007042": { "activation_energy_pred": 129.87322303280234, "activation_energy_ref": 127.36729070119327, "activation_energy_abs_error": 2.505932331609074, "enthalpy_of_reaction_pred": 79.38323412358295, "enthalpy_of_reaction_ref": 77.2053819669527, "enthalpy_of_reaction_abs_error": 2.1778521566302516 }, "008836": { "activation_energy_pred": 100.32689589235815, "activation_energy_ref": 62.19413921877276, "activation_energy_abs_error": 38.13275667358539, "enthalpy_of_reaction_pred": 23.128108211327344, "enthalpy_of_reaction_ref": 22.653384545090375, "enthalpy_of_reaction_abs_error": 0.4747236662369687 }, "011127": { "activation_energy_pred": 125.70701074547833, "activation_energy_ref": 113.07154916386935, "activation_energy_abs_error": 12.635461581608979, "enthalpy_of_reaction_pred": 36.94416895881295, "enthalpy_of_reaction_ref": 37.25857075932436, "enthalpy_of_reaction_abs_error": 0.31440180051140487 }, "006190": { "activation_energy_pred": 92.57999304455006, "activation_energy_ref": 100.04978735430632, "activation_energy_abs_error": 7.469794309756253, "enthalpy_of_reaction_pred": 80.63309780976851, "enthalpy_of_reaction_ref": 76.91180750608328, "enthalpy_of_reaction_abs_error": 3.7212903036852367 }, "005715": { "activation_energy_pred": 73.75321751905722, "activation_energy_ref": 58.67618927068543, "activation_energy_abs_error": 15.07702824837179, "enthalpy_of_reaction_pred": 56.322686111496296, "enthalpy_of_reaction_ref": 46.63076979256584, "enthalpy_of_reaction_abs_error": 9.691916318930453 }, "000267": { "activation_energy_pred": 82.34462285754853, "activation_energy_ref": 66.14501402396127, "activation_energy_abs_error": 16.199608833587263, "enthalpy_of_reaction_pred": 90.39554660199792, "enthalpy_of_reaction_ref": 63.192667021328816, "enthalpy_of_reaction_abs_error": 27.202879580669105 }, "005349": { "activation_energy_pred": 67.27869842387736, "activation_energy_ref": 60.12426107903593, "activation_energy_abs_error": 7.154437344841426, "enthalpy_of_reaction_pred": 4.4026729847246315, "enthalpy_of_reaction_ref": 5.7074015197576955, "enthalpy_of_reaction_abs_error": 1.304728535033064 }, "009584": { "activation_energy_pred": 63.93446856082301, "activation_energy_ref": 63.38432867627125, "activation_energy_abs_error": 0.5501398845517542, "enthalpy_of_reaction_pred": 37.56347078530234, "enthalpy_of_reaction_ref": 27.033050865487894, "enthalpy_of_reaction_abs_error": 10.530419919814449 }, "008456": { "activation_energy_pred": 81.52264043327887, "activation_energy_ref": 63.09582411526935, "activation_energy_abs_error": 18.426816318009514, "enthalpy_of_reaction_pred": 3.783371158206137, "enthalpy_of_reaction_ref": 3.294444384810049, "enthalpy_of_reaction_abs_error": 0.4889267733960878 }, "002950": { "activation_energy_pred": 99.52743353450205, "activation_energy_ref": 81.32102958436008, "activation_energy_abs_error": 18.206403950141976, "enthalpy_of_reaction_pred": 21.63052379450528, "enthalpy_of_reaction_ref": -0.16534692057757638, "enthalpy_of_reaction_abs_error": 21.795870715082856 }, "003882": { "activation_energy_pred": 117.14938550663646, "activation_energy_ref": 91.72638803930022, "activation_energy_abs_error": 25.422997467336245, "enthalpy_of_reaction_pred": 36.50502766363206, "enthalpy_of_reaction_ref": 39.219829899666365, "enthalpy_of_reaction_abs_error": 2.714802236034302 }, "008664": { "activation_energy_pred": 130.77402568951948, "activation_energy_ref": 111.1758647612005, "activation_energy_abs_error": 19.598160928318975, "enthalpy_of_reaction_pred": 38.84711457110825, "enthalpy_of_reaction_ref": 39.22896053866134, "enthalpy_of_reaction_abs_error": 0.3818459675530903 }, "011749": { "activation_energy_pred": 92.64755324379075, "activation_energy_ref": 95.40026831289288, "activation_energy_abs_error": 2.7527150691021234, "enthalpy_of_reaction_pred": 25.988156646402786, "enthalpy_of_reaction_ref": 30.020065192482434, "enthalpy_of_reaction_abs_error": 4.031908546079649 }, "000409": { "activation_energy_pred": 86.15051408222644, "activation_energy_ref": 36.59071194852004, "activation_energy_abs_error": 49.5598021337064, "enthalpy_of_reaction_pred": 18.56779476167867, "enthalpy_of_reaction_ref": 19.025236281828256, "enthalpy_of_reaction_abs_error": 0.4574415201495867 }, "004895": { "activation_energy_pred": 106.32849359276588, "activation_energy_ref": 88.28451426228276, "activation_energy_abs_error": 18.043979330483126, "enthalpy_of_reaction_pred": 88.45882089005318, "enthalpy_of_reaction_ref": 67.11366691734293, "enthalpy_of_reaction_abs_error": 21.34515397271025 }, "005947": { "activation_energy_pred": 99.83145443117246, "activation_energy_ref": 77.41657573202974, "activation_energy_abs_error": 22.41487869914272, "enthalpy_of_reaction_pred": 89.15694294901914, "enthalpy_of_reaction_ref": 48.75684818078298, "enthalpy_of_reaction_abs_error": 40.40009476823616 }, "008200": { "activation_energy_pred": 89.62986434379127, "activation_energy_ref": 68.50479268221534, "activation_energy_abs_error": 21.12507166157593, "enthalpy_of_reaction_pred": -1.1260033209109679, "enthalpy_of_reaction_ref": -2.402717435732484, "enthalpy_of_reaction_abs_error": 1.276714114821516 }, "007248": { "activation_energy_pred": 131.22442701790715, "activation_energy_ref": 115.0824500748422, "activation_energy_abs_error": 16.141976943064947, "enthalpy_of_reaction_pred": 2.161926376138581, "enthalpy_of_reaction_ref": 1.7597250674152747, "enthalpy_of_reaction_abs_error": 0.4022013087233063 }, "001983": { "activation_energy_pred": 97.97354895167518, "activation_energy_ref": 50.057796131208306, "activation_energy_abs_error": 47.91575282046688, "enthalpy_of_reaction_pred": 18.151173532940447, "enthalpy_of_reaction_ref": 17.92722382111242, "enthalpy_of_reaction_abs_error": 0.22394971182802692 }, "000851": { "activation_energy_pred": 123.48878420330584, "activation_energy_ref": 137.70530860693543, "activation_energy_abs_error": 14.216524403629592, "enthalpy_of_reaction_pred": 0.3715810959110968, "enthalpy_of_reaction_ref": 1.108616742916638, "enthalpy_of_reaction_abs_error": 0.7370356470055413 }, "008032": { "activation_energy_pred": 71.81649180711247, "activation_energy_ref": 89.23538447907777, "activation_energy_abs_error": 17.418892671965295, "enthalpy_of_reaction_pred": 53.23743701222702, "enthalpy_of_reaction_ref": 31.29795367657789, "enthalpy_of_reaction_abs_error": 21.93948333564913 }, "007846": { "activation_energy_pred": 114.60461800138, "activation_energy_ref": 104.68739645462483, "activation_energy_abs_error": 9.917221546755172, "enthalpy_of_reaction_pred": 85.14837112659006, "enthalpy_of_reaction_ref": 67.03090971594793, "enthalpy_of_reaction_abs_error": 18.117461410642136 }, "006994": { "activation_energy_pred": 97.69204812144744, "activation_energy_ref": 87.56615079252515, "activation_energy_abs_error": 10.125897328922292, "enthalpy_of_reaction_pred": 33.08197756810114, "enthalpy_of_reaction_ref": 35.34082494411268, "enthalpy_of_reaction_abs_error": 2.258847376011545 }, "011923": { "activation_energy_pred": 128.9161202100222, "activation_energy_ref": 129.80046844971366, "activation_energy_abs_error": 0.8843482396914624, "enthalpy_of_reaction_pred": 103.00678379609599, "enthalpy_of_reaction_ref": 105.01861188159091, "enthalpy_of_reaction_abs_error": 2.011828085494926 }, "002508": { "activation_energy_pred": 101.26147864869563, "activation_energy_ref": 79.25086674356135, "activation_energy_abs_error": 22.010611905134283, "enthalpy_of_reaction_pred": 73.80951768512023, "enthalpy_of_reaction_ref": 53.63809115125332, "enthalpy_of_reaction_abs_error": 20.171426533866907 }, "009326": { "activation_energy_pred": 100.77729722071672, "activation_energy_ref": 88.11035315570189, "activation_energy_abs_error": 12.666944065014832, "enthalpy_of_reaction_pred": 81.20735950343078, "enthalpy_of_reaction_ref": 72.21275362162851, "enthalpy_of_reaction_abs_error": 8.994605881802272 }, "001977": { "activation_energy_pred": 129.80566283356166, "activation_energy_ref": 102.5913794086955, "activation_energy_abs_error": 27.214283424866153, "enthalpy_of_reaction_pred": 58.079251292103436, "enthalpy_of_reaction_ref": 60.82166956088622, "enthalpy_of_reaction_abs_error": 2.742418268782785 }, "004439": { "activation_energy_pred": 93.70599636546103, "activation_energy_ref": 88.67821977875428, "activation_energy_abs_error": 5.02777658670675, "enthalpy_of_reaction_pred": 18.376374197134282, "enthalpy_of_reaction_ref": 17.78695374695235, "enthalpy_of_reaction_abs_error": 0.5894204501819331 }, "000099": { "activation_energy_pred": 111.09148764019483, "activation_energy_ref": 106.33183899975847, "activation_energy_abs_error": 4.759648640436353, "enthalpy_of_reaction_pred": 6.024117766821291, "enthalpy_of_reaction_ref": 4.1983163399854675, "enthalpy_of_reaction_abs_error": 1.8258014268358238 }, "001379": { "activation_energy_pred": 146.40295178364613, "activation_energy_ref": 114.04711106180912, "activation_energy_abs_error": 32.35584072183701, "enthalpy_of_reaction_pred": 68.03312064887723, "enthalpy_of_reaction_ref": 59.15019685777952, "enthalpy_of_reaction_abs_error": 8.88292379109771 }, "010805": { "activation_energy_pred": 106.36227369238622, "activation_energy_ref": 87.00290590213262, "activation_energy_abs_error": 19.3593677902536, "enthalpy_of_reaction_pred": 1.8579054794681724, "enthalpy_of_reaction_ref": 1.2058234162104782, "enthalpy_of_reaction_abs_error": 0.6520820632576942 }, "006960": { "activation_energy_pred": 112.53277189092478, "activation_energy_ref": 111.50402258566464, "activation_energy_abs_error": 1.0287493052601349, "enthalpy_of_reaction_pred": 63.23634650185704, "enthalpy_of_reaction_ref": 72.45788861988694, "enthalpy_of_reaction_abs_error": 9.221542118029902 }, "009114": { "activation_energy_pred": 82.40092302361154, "activation_energy_ref": 61.43871811564895, "activation_energy_abs_error": 20.962204907962587, "enthalpy_of_reaction_pred": 62.718384974228684, "enthalpy_of_reaction_ref": 30.17579835446668, "enthalpy_of_reaction_abs_error": 32.542586619762005 }, "010039": { "activation_energy_pred": 107.28559641551692, "activation_energy_ref": 94.35111216918449, "activation_energy_abs_error": 12.934484246332431, "enthalpy_of_reaction_pred": 23.623549672513036, "enthalpy_of_reaction_ref": 22.255034140893258, "enthalpy_of_reaction_abs_error": 1.368515531619778 }, "009928": { "activation_energy_pred": 98.77301130950218, "activation_energy_ref": 121.73488622449804, "activation_energy_abs_error": 22.96187491499586, "enthalpy_of_reaction_pred": 43.936649581592064, "enthalpy_of_reaction_ref": 39.80838739176397, "enthalpy_of_reaction_abs_error": 4.128262189828092 }, "009570": { "activation_energy_pred": 93.95371709603933, "activation_energy_ref": 94.50910323578864, "activation_energy_abs_error": 0.5553861397493165, "enthalpy_of_reaction_pred": 13.500779817608418, "enthalpy_of_reaction_ref": 17.47964285319904, "enthalpy_of_reaction_abs_error": 3.9788630355906207 }, "002198": { "activation_energy_pred": 112.81427272115252, "activation_energy_ref": 92.22981032024836, "activation_energy_abs_error": 20.584462400904158, "enthalpy_of_reaction_pred": 31.06643162367982, "enthalpy_of_reaction_ref": 31.022858239564812, "enthalpy_of_reaction_abs_error": 0.043573384115006775 }, "006538": { "activation_energy_pred": 154.01473423294374, "activation_energy_ref": 123.33996503902017, "activation_energy_abs_error": 30.674769193923566, "enthalpy_of_reaction_pred": 92.94031410722528, "enthalpy_of_reaction_ref": 86.67173145146808, "enthalpy_of_reaction_abs_error": 6.2685826557572 }, "003876": { "activation_energy_pred": 104.17782724983408, "activation_energy_ref": 77.56652382170432, "activation_energy_abs_error": 26.61130342812976, "enthalpy_of_reaction_pred": 81.72532103105914, "enthalpy_of_reaction_ref": 41.02413279924076, "enthalpy_of_reaction_abs_error": 40.70118823181838 }, "009742": { "activation_energy_pred": 85.31727162472089, "activation_energy_ref": 84.76070274840458, "activation_energy_abs_error": 0.5565688763163052, "enthalpy_of_reaction_pred": -1.9367257119447459, "enthalpy_of_reaction_ref": -4.0279876218992285, "enthalpy_of_reaction_abs_error": 2.0912619099544827 }, "008690": { "activation_energy_pred": 102.4437821356405, "activation_energy_ref": 84.98857734625926, "activation_energy_abs_error": 17.45520478938124, "enthalpy_of_reaction_pred": 85.28349152510054, "enthalpy_of_reaction_ref": 75.76759673282504, "enthalpy_of_reaction_abs_error": 9.515894792275503 }, "003278": { "activation_energy_pred": 87.53549816689338, "activation_energy_ref": 69.11542187805753, "activation_energy_abs_error": 18.420076288835844, "enthalpy_of_reaction_pred": 66.92963739437982, "enthalpy_of_reaction_ref": 50.15917680913117, "enthalpy_of_reaction_abs_error": 16.770460585248657 }, "004861": { "activation_energy_pred": 110.77620671031764, "activation_energy_ref": 78.75612837765948, "activation_energy_abs_error": 32.02007833265816, "enthalpy_of_reaction_pred": 22.114705222513294, "enthalpy_of_reaction_ref": 23.800023466174025, "enthalpy_of_reaction_abs_error": 1.6853182436607312 }, "007879": { "activation_energy_pred": 134.89519784404547, "activation_energy_ref": 121.20927445639973, "activation_energy_abs_error": 13.685923387645744, "enthalpy_of_reaction_pred": 22.4187261191546, "enthalpy_of_reaction_ref": 23.58469905736274, "enthalpy_of_reaction_abs_error": 1.1659729382081423 }, "002537": { "activation_energy_pred": 77.61540890976903, "activation_energy_ref": 65.3392723732104, "activation_energy_abs_error": 12.276136536558624, "enthalpy_of_reaction_pred": 29.163486011355417, "enthalpy_of_reaction_ref": 32.920450396457454, "enthalpy_of_reaction_abs_error": 3.7569643851020373 }, "008831": { "activation_energy_pred": 123.18476330666454, "activation_energy_ref": 111.13005537900608, "activation_energy_abs_error": 12.054707927658455, "enthalpy_of_reaction_pred": 38.21655271141208, "enthalpy_of_reaction_ref": 41.713856235612184, "enthalpy_of_reaction_abs_error": 3.497303524200106 }, "007045": { "activation_energy_pred": 78.32479100194178, "activation_energy_ref": 76.97270798854879, "activation_energy_abs_error": 1.3520830133929849, "enthalpy_of_reaction_pred": 18.44393439637497, "enthalpy_of_reaction_ref": 14.012616677588085, "enthalpy_of_reaction_abs_error": 4.431317718786886 }, "006197": { "activation_energy_pred": 100.56335658972966, "activation_energy_ref": 73.50307677028468, "activation_energy_abs_error": 27.060279819444986, "enthalpy_of_reaction_pred": 0.3941011622955557, "enthalpy_of_reaction_ref": 2.28425444450113, "enthalpy_of_reaction_abs_error": 1.8901532822055742 }, "011120": { "activation_energy_pred": 80.3403369463631, "activation_energy_ref": 55.87959337688517, "activation_energy_abs_error": 24.460743569477927, "enthalpy_of_reaction_pred": 47.2921394778823, "enthalpy_of_reaction_ref": 36.80873194965534, "enthalpy_of_reaction_abs_error": 10.483407528226962 }, "005712": { "activation_energy_pred": 68.01060058246367, "activation_energy_ref": 54.10064631441492, "activation_energy_abs_error": 13.90995426804875, "enthalpy_of_reaction_pred": -23.601029606128577, "enthalpy_of_reaction_ref": -27.845485218218528, "enthalpy_of_reaction_abs_error": 4.244455612089951 }, "000260": { "activation_energy_pred": 89.01056251727277, "activation_energy_ref": 89.91408828474232, "activation_energy_abs_error": 0.9035257674695458, "enthalpy_of_reaction_pred": -17.745812337409006, "enthalpy_of_reaction_ref": -15.234670249308692, "enthalpy_of_reaction_abs_error": 2.511142088100314 }, "005520": { "activation_energy_pred": 83.66204674300388, "activation_energy_ref": 82.90270122961374, "activation_energy_abs_error": 0.7593455133901443, "enthalpy_of_reaction_pred": 62.07656308132573, "enthalpy_of_reaction_ref": 50.17736454308033, "enthalpy_of_reaction_abs_error": 11.8991985382454 }, "001180": { "activation_energy_pred": 135.87482073323918, "activation_energy_ref": 115.9707136109646, "activation_energy_abs_error": 19.90410712227458, "enthalpy_of_reaction_pred": 24.23159146582475, "enthalpy_of_reaction_ref": 22.429427237744676, "enthalpy_of_reaction_abs_error": 1.8021642280800734 }, "000052": { "activation_energy_pred": 66.50175613243482, "activation_energy_ref": 62.84131431404967, "activation_energy_abs_error": 3.660441818385152, "enthalpy_of_reaction_pred": 12.262176164600533, "enthalpy_of_reaction_ref": 14.701726535276975, "enthalpy_of_reaction_abs_error": 2.439550370676443 }, "002705": { "activation_energy_pred": 97.60196785576409, "activation_energy_ref": 86.87418739849818, "activation_energy_abs_error": 10.727780457265908, "enthalpy_of_reaction_pred": 82.5473034552997, "enthalpy_of_reaction_ref": 80.34229769691592, "enthalpy_of_reaction_abs_error": 2.205005758383777 }, "007277": { "activation_energy_pred": 83.95480760643841, "activation_energy_ref": 58.84677162813023, "activation_energy_abs_error": 25.10803597830818, "enthalpy_of_reaction_pred": 35.964546069619246, "enthalpy_of_reaction_ref": 42.85453839771799, "enthalpy_of_reaction_abs_error": 6.889992328098742 }, "011312": { "activation_energy_pred": 149.97238231092342, "activation_energy_ref": 139.46118886119802, "activation_energy_abs_error": 10.511193449725397, "enthalpy_of_reaction_pred": 76.00522416087915, "enthalpy_of_reaction_ref": 87.55414001067402, "enthalpy_of_reaction_abs_error": 11.548915849794867 }, "004096": { "activation_energy_pred": 102.55638246773742, "activation_energy_ref": 82.78023698713514, "activation_energy_abs_error": 19.77614548060228, "enthalpy_of_reaction_pred": 64.49747022127849, "enthalpy_of_reaction_ref": 56.517323576437775, "enthalpy_of_reaction_abs_error": 7.9801466448407155 }, "005144": { "activation_energy_pred": 102.1397612389992, "activation_energy_ref": 99.85747484659078, "activation_energy_abs_error": 2.282286392408423, "enthalpy_of_reaction_pred": 101.35155891437898, "enthalpy_of_reaction_ref": 96.06583583567408, "enthalpy_of_reaction_abs_error": 5.285723078704905 }, "000436": { "activation_energy_pred": 65.48835314364987, "activation_energy_ref": 53.6872245137929, "activation_energy_abs_error": 11.801128629856976, "enthalpy_of_reaction_pred": 27.96992249120376, "enthalpy_of_reaction_ref": 31.098985301650828, "enthalpy_of_reaction_abs_error": 3.129062810447067 }, "005978": { "activation_energy_pred": 110.13438481741468, "activation_energy_ref": 98.61623774620239, "activation_energy_abs_error": 11.518147071212297, "enthalpy_of_reaction_pred": 46.60527745212312, "enthalpy_of_reaction_ref": 45.71190738960286, "enthalpy_of_reaction_abs_error": 0.8933700625202619 }, "009789": { "activation_energy_pred": 107.51079707968165, "activation_energy_ref": 66.02350918069715, "activation_energy_abs_error": 41.487287898984505, "enthalpy_of_reaction_pred": 94.13387762737693, "enthalpy_of_reaction_ref": 61.48353848018451, "enthalpy_of_reaction_abs_error": 32.650339147192426 }, "002361": { "activation_energy_pred": 64.24974949064199, "activation_energy_ref": 57.057046651578275, "activation_energy_abs_error": 7.192702839063713, "enthalpy_of_reaction_pred": 61.43474118839367, "enthalpy_of_reaction_ref": 55.79686955892248, "enthalpy_of_reaction_abs_error": 5.637871629471192 }, "011776": { "activation_energy_pred": 92.19715191546129, "activation_energy_ref": 90.3613201691769, "activation_energy_abs_error": 1.8358317462843843, "enthalpy_of_reaction_pred": 29.86160807032138, "enthalpy_of_reaction_ref": 37.44448310989537, "enthalpy_of_reaction_abs_error": 7.582875039573992 }, "007613": { "activation_energy_pred": 62.04278298167628, "activation_energy_ref": 52.6472244860488, "activation_energy_abs_error": 9.395558495627483, "enthalpy_of_reaction_pred": -20.695941038196906, "enthalpy_of_reaction_ref": -18.205511022213614, "enthalpy_of_reaction_abs_error": 2.490430015983293 }, "002153": { "activation_energy_pred": 96.52100466770935, "activation_energy_ref": 101.46534582713502, "activation_energy_abs_error": 4.944341159425676, "enthalpy_of_reaction_pred": 23.871270403120434, "enthalpy_of_reaction_ref": 24.045245500048622, "enthalpy_of_reaction_abs_error": 0.17397509692818858 }, "008469": { "activation_energy_pred": 104.4705881132686, "activation_energy_ref": 86.83050684205955, "activation_energy_abs_error": 17.640081271209056, "enthalpy_of_reaction_pred": 99.60625376697863, "enthalpy_of_reaction_ref": 71.6620875345834, "enthalpy_of_reaction_abs_error": 27.94416623239522 }, "003081": { "activation_energy_pred": 101.63305974457762, "activation_energy_ref": 82.6777656977938, "activation_energy_abs_error": 18.95529404678382, "enthalpy_of_reaction_pred": 80.35159697954077, "enthalpy_of_reaction_ref": 65.46422174136387, "enthalpy_of_reaction_abs_error": 14.887375238176901 }, "011544": { "activation_energy_pred": 111.0464475073386, "activation_energy_ref": 68.23345891333884, "activation_energy_abs_error": 42.81298859399976, "enthalpy_of_reaction_pred": 79.15803345941822, "enthalpy_of_reaction_ref": 63.09676795225823, "enthalpy_of_reaction_abs_error": 16.061265507159987 }, "010496": { "activation_energy_pred": 50.2422681786411, "activation_energy_ref": 44.78636728200945, "activation_energy_abs_error": 5.455900896631647, "enthalpy_of_reaction_pred": 3.4906102948007174, "enthalpy_of_reaction_ref": 2.939506151189562, "enthalpy_of_reaction_abs_error": 0.5511041436111555 }, "007421": { "activation_energy_pred": 89.06686268333578, "activation_energy_ref": 70.54345423483755, "activation_energy_abs_error": 18.52340844849823, "enthalpy_of_reaction_pred": 86.66847560982569, "enthalpy_of_reaction_ref": 65.1605126891227, "enthalpy_of_reaction_abs_error": 21.507962920702994 }, "005376": { "activation_energy_pred": 86.55587527772877, "activation_energy_ref": 58.65527161961654, "activation_energy_abs_error": 27.90060365811223, "enthalpy_of_reaction_pred": 60.9280396940012, "enthalpy_of_reaction_ref": 52.0302890711755, "enthalpy_of_reaction_abs_error": 8.897750622825697 }, "000604": { "activation_energy_pred": 120.63999580143718, "activation_energy_ref": 88.91849584589363, "activation_energy_abs_error": 31.72149995554355, "enthalpy_of_reaction_pred": 92.09581161657115, "enthalpy_of_reaction_ref": 76.68191270434181, "enthalpy_of_reaction_abs_error": 15.413898912229342 }, "004062": { "activation_energy_pred": 95.9354829408403, "activation_energy_ref": 70.00524226520793, "activation_energy_abs_error": 25.930240675632376, "enthalpy_of_reaction_pred": 66.43419593319413, "enthalpy_of_reaction_ref": 29.096190432232106, "enthalpy_of_reaction_abs_error": 37.338005500962026 }, "001510": { "activation_energy_pred": 92.07329155015759, "activation_energy_ref": 74.21379460205208, "activation_energy_abs_error": 17.859496948105516, "enthalpy_of_reaction_pred": 80.05883611613535, "enthalpy_of_reaction_ref": 64.12110007298179, "enthalpy_of_reaction_abs_error": 15.937736043153564 }, "002395": { "activation_energy_pred": 84.33764873552718, "activation_energy_ref": 61.1056022135017, "activation_energy_abs_error": 23.232046522025485, "enthalpy_of_reaction_pred": -12.588717127684504, "enthalpy_of_reaction_ref": -16.750557129475055, "enthalpy_of_reaction_abs_error": 4.1618400017905515 }, "003247": { "activation_energy_pred": 153.87961383443326, "activation_energy_ref": 134.26454527064925, "activation_energy_abs_error": 19.615068563784007, "enthalpy_of_reaction_pred": 26.56241834006505, "enthalpy_of_reaction_ref": 27.145781369588803, "enthalpy_of_reaction_abs_error": 0.5833630295237526 }, "011782": { "activation_energy_pred": 117.14938550663646, "activation_energy_ref": 108.59052042613621, "activation_energy_abs_error": 8.558865080500254, "enthalpy_of_reaction_pred": 56.66048710778705, "enthalpy_of_reaction_ref": 64.40860036789672, "enthalpy_of_reaction_abs_error": 7.748113260109676 }, "006735": { "activation_energy_pred": 120.86519646560191, "activation_energy_ref": 117.40954722513561, "activation_energy_abs_error": 3.4556492404663004, "enthalpy_of_reaction_pred": 43.21600745621254, "enthalpy_of_reaction_ref": 42.91777817267575, "enthalpy_of_reaction_abs_error": 0.29822928353678435 }, "010650": { "activation_energy_pred": 97.9622889184684, "activation_energy_ref": 92.80366884276737, "activation_energy_abs_error": 5.158620075701037, "enthalpy_of_reaction_pred": 43.125927190558286, "enthalpy_of_reaction_ref": 29.789578461030032, "enthalpy_of_reaction_abs_error": 13.336348729528254 }, "003075": { "activation_energy_pred": 94.53923882290837, "activation_energy_ref": 85.1135827509861, "activation_energy_abs_error": 9.425656071922276, "enthalpy_of_reaction_pred": 10.26915028662188, "enthalpy_of_reaction_ref": 8.53126558571239, "enthalpy_of_reaction_abs_error": 1.7378847009094898 }, "006507": { "activation_energy_pred": 134.21959585149307, "activation_energy_ref": 125.09118214508635, "activation_energy_abs_error": 9.128413706406718, "enthalpy_of_reaction_pred": 26.393517841934226, "enthalpy_of_reaction_ref": 18.596262537903385, "enthalpy_of_reaction_abs_error": 7.797255304030841 }, "010462": { "activation_energy_pred": 114.4244574700424, "activation_energy_ref": 93.33394695946481, "activation_energy_abs_error": 21.090510510577587, "enthalpy_of_reaction_pred": -4.323852752248058, "enthalpy_of_reaction_ref": -6.389340638619615, "enthalpy_of_reaction_abs_error": 2.0654878863715567 }, "003849": { "activation_energy_pred": 99.51617350129527, "activation_energy_ref": 61.77210899241618, "activation_energy_abs_error": 37.74406450887909, "enthalpy_of_reaction_pred": 21.337762931070756, "enthalpy_of_reaction_ref": 21.310155070590554, "enthalpy_of_reaction_abs_error": 0.027607860480202362 }, "004250": { "activation_energy_pred": 79.6647349538107, "activation_energy_ref": 66.15479557856452, "activation_energy_abs_error": 13.509939375246176, "enthalpy_of_reaction_pred": 80.55427757732105, "enthalpy_of_reaction_ref": 55.89074817317305, "enthalpy_of_reaction_abs_error": 24.663529404147994 }, "005382": { "activation_energy_pred": 114.58209793496644, "activation_energy_ref": 78.59381628103438, "activation_energy_abs_error": 35.98828165393206, "enthalpy_of_reaction_pred": 19.772618315008003, "enthalpy_of_reaction_ref": 20.99041158313048, "enthalpy_of_reaction_abs_error": 1.2177932681224775 }, "001722": { "activation_energy_pred": 124.5584873581829, "activation_energy_ref": 110.05373441395932, "activation_energy_abs_error": 14.504752944223583, "enthalpy_of_reaction_pred": 34.343101287522586, "enthalpy_of_reaction_ref": 38.85832063804264, "enthalpy_of_reaction_abs_error": 4.515219350520056 }, "003411": { "activation_energy_pred": 98.87435160839232, "activation_energy_ref": 87.01387332406011, "activation_energy_abs_error": 11.860478284332203, "enthalpy_of_reaction_pred": 82.94140461762436, "enthalpy_of_reaction_ref": 81.9042408214882, "enthalpy_of_reaction_abs_error": 1.0371637961361557 }, "010006": { "activation_energy_pred": 89.40466367959743, "activation_energy_ref": 87.81650616746629, "activation_energy_abs_error": 1.588157512131147, "enthalpy_of_reaction_pred": 26.506118174031144, "enthalpy_of_reaction_ref": 26.226395247183973, "enthalpy_of_reaction_abs_error": 0.27972292684717104 }, "006163": { "activation_energy_pred": 150.13002277584746, "activation_energy_ref": 138.3118782558886, "activation_energy_abs_error": 11.818144519958878, "enthalpy_of_reaction_pred": 80.3403369463631, "enthalpy_of_reaction_ref": 87.87170114580658, "enthalpy_of_reaction_abs_error": 7.5313641994434875 }, "009917": { "activation_energy_pred": 92.71511344306055, "activation_energy_ref": 88.03724736339063, "activation_energy_abs_error": 4.677866079669911, "enthalpy_of_reaction_pred": 99.94405476324027, "enthalpy_of_reaction_ref": 64.86597738577984, "enthalpy_of_reaction_abs_error": 35.07807737746043 }, "004634": { "activation_energy_pred": 94.75317945389543, "activation_energy_ref": 74.51893205408123, "activation_energy_abs_error": 20.234247399814194, "enthalpy_of_reaction_pred": 85.56499235532829, "enthalpy_of_reaction_ref": 70.88484297055402, "enthalpy_of_reaction_abs_error": 14.680149384774268 }, "001346": { "activation_energy_pred": 130.7627656563418, "activation_energy_ref": 125.96098052538582, "activation_energy_abs_error": 4.801785130955977, "enthalpy_of_reaction_pred": 60.29747783430503, "enthalpy_of_reaction_ref": 60.85686160862679, "enthalpy_of_reaction_abs_error": 0.5593837743217591 }, "000294": { "activation_energy_pred": 113.67003524504253, "activation_energy_ref": 108.06984301580815, "activation_energy_abs_error": 5.600192229234381, "enthalpy_of_reaction_pred": 71.9178321060026, "enthalpy_of_reaction_ref": 39.49668186111376, "enthalpy_of_reaction_abs_error": 32.42115024488885 }, "001948": { "activation_energy_pred": 80.36285701277666, "activation_energy_ref": 62.91274992719991, "activation_energy_abs_error": 17.450107085576747, "enthalpy_of_reaction_pred": 10.235370187001536, "enthalpy_of_reaction_ref": 12.172244283778127, "enthalpy_of_reaction_abs_error": 1.9368740967765916 }, "004406": { "activation_energy_pred": 113.03947338534635, "activation_energy_ref": 102.18817885848694, "activation_energy_abs_error": 10.85129452685942, "enthalpy_of_reaction_pred": 26.720058804989094, "enthalpy_of_reaction_ref": 27.596050525200553, "enthalpy_of_reaction_abs_error": 0.8759917202114593 }, "001174": { "activation_energy_pred": 140.7053749798797, "activation_energy_ref": 111.53025216696551, "activation_energy_abs_error": 29.175122812914196, "enthalpy_of_reaction_pred": 106.15959309460595, "enthalpy_of_reaction_ref": 61.722081993706524, "enthalpy_of_reaction_abs_error": 44.43751110089943 }, "003623": { "activation_energy_pred": 89.78750480871531, "activation_energy_ref": 80.46906169687281, "activation_energy_abs_error": 9.318443111842498, "enthalpy_of_reaction_pred": 69.39558466715971, "enthalpy_of_reaction_ref": 51.17715608695289, "enthalpy_of_reaction_abs_error": 18.21842858020682 }, "009319": { "activation_energy_pred": 58.03421115927631, "activation_energy_ref": 67.86347770944121, "activation_energy_abs_error": 9.829266550164903, "enthalpy_of_reaction_pred": -20.470740373973968, "enthalpy_of_reaction_ref": -18.389840166462818, "enthalpy_of_reaction_abs_error": 2.0809002075111493 }, "007283": { "activation_energy_pred": 60.46637833243585, "activation_energy_ref": 64.80065572270541, "activation_energy_abs_error": 4.334277390269563, "enthalpy_of_reaction_pred": 38.464273442019476, "enthalpy_of_reaction_ref": 31.14783879488823, "enthalpy_of_reaction_abs_error": 7.316434647131246 }, "010234": { "activation_energy_pred": 101.25021861548885, "activation_energy_ref": 90.59077163547045, "activation_energy_abs_error": 10.659446980018402, "enthalpy_of_reaction_pred": 8.692745637352346, "enthalpy_of_reaction_ref": 7.9764979714818764, "enthalpy_of_reaction_abs_error": 0.7162476658704691 }, "006351": { "activation_energy_pred": 71.65885134218843, "activation_energy_ref": 53.83774018578697, "activation_energy_abs_error": 17.821111156401457, "enthalpy_of_reaction_pred": 15.696486293367343, "enthalpy_of_reaction_ref": 19.122637608554214, "enthalpy_of_reaction_abs_error": 3.426151315186871 }, "009599": { "activation_energy_pred": 81.04971903850674, "activation_energy_ref": 64.88424970800406, "activation_energy_abs_error": 16.165469330502674, "enthalpy_of_reaction_pred": -30.514689996431116, "enthalpy_of_reaction_ref": -29.080848077166593, "enthalpy_of_reaction_abs_error": 1.4338419192645233 }, "002171": { "activation_energy_pred": 89.47222387886723, "activation_energy_ref": 85.63713886094047, "activation_energy_abs_error": 3.835085017926758, "enthalpy_of_reaction_pred": -0.28150083022774197, "enthalpy_of_reaction_ref": -1.430062851839466, "enthalpy_of_reaction_abs_error": 1.148562021611724 }, "007403": { "activation_energy_pred": 89.40466367959743, "activation_energy_ref": 82.25603887229227, "activation_energy_abs_error": 7.148624807305168, "enthalpy_of_reaction_pred": 43.26104758903966, "enthalpy_of_reaction_ref": 44.6427694625163, "enthalpy_of_reaction_abs_error": 1.3817218734766357 }, "011566": { "activation_energy_pred": 86.02665371689363, "activation_energy_ref": 85.08084639869048, "activation_energy_abs_error": 0.9458073182031512, "enthalpy_of_reaction_pred": 24.569392462086398, "enthalpy_of_reaction_ref": 25.33965894355788, "enthalpy_of_reaction_abs_error": 0.7702664814714808 }, "005354": { "activation_energy_pred": 99.89901463041315, "activation_energy_ref": 84.0961832292378, "activation_energy_abs_error": 15.802831401175354, "enthalpy_of_reaction_pred": 31.438012719590915, "enthalpy_of_reaction_ref": 32.527112286828924, "enthalpy_of_reaction_abs_error": 1.0890995672380086 }, "004286": { "activation_energy_pred": 85.40735189040424, "activation_energy_ref": 96.59325012468616, "activation_energy_abs_error": 11.185898234281922, "enthalpy_of_reaction_pred": -5.382295873918338, "enthalpy_of_reaction_ref": -3.2970845680392813, "enthalpy_of_reaction_abs_error": 2.0852113058790565 }, "000626": { "activation_energy_pred": 104.05396688453038, "activation_energy_ref": 95.58892363274936, "activation_energy_abs_error": 8.465043251781026, "enthalpy_of_reaction_pred": 37.99135204721824, "enthalpy_of_reaction_ref": 40.096637874201406, "enthalpy_of_reaction_abs_error": 2.105285826983163 }, "005166": { "activation_energy_pred": 157.4828244613309, "activation_energy_ref": 123.91125108656706, "activation_energy_abs_error": 33.57157337476383, "enthalpy_of_reaction_pred": 125.25660941711976, "enthalpy_of_reaction_ref": 97.41264656934072, "enthalpy_of_reaction_abs_error": 27.84396284777904 }, "004888": { "activation_energy_pred": 98.48025044606766, "activation_energy_ref": 78.74428721156437, "activation_energy_abs_error": 19.735963234503288, "enthalpy_of_reaction_pred": 89.51726401169435, "enthalpy_of_reaction_ref": 70.11756181332748, "enthalpy_of_reaction_abs_error": 19.399702198366867 }, "000414": { "activation_energy_pred": 81.72532103105914, "activation_energy_ref": 77.96571270399727, "activation_energy_abs_error": 3.759608327061869, "enthalpy_of_reaction_pred": 14.52544283962925, "enthalpy_of_reaction_ref": 14.127805701020407, "enthalpy_of_reaction_abs_error": 0.3976371386088431 }, "008679": { "activation_energy_pred": 129.69306250146474, "activation_energy_ref": 107.80032243547612, "activation_energy_abs_error": 21.89274006598862, "enthalpy_of_reaction_pred": 1.283643785805907, "enthalpy_of_reaction_ref": 0.49956855716300197, "enthalpy_of_reaction_abs_error": 0.7840752286429051 }, "003291": { "activation_energy_pred": 82.88510445156135, "activation_energy_ref": 71.65154343051836, "activation_energy_abs_error": 11.233561021042988, "enthalpy_of_reaction_pred": 24.04017090125126, "enthalpy_of_reaction_ref": 26.316555428580614, "enthalpy_of_reaction_abs_error": 2.2763845273293555 }, "002343": { "activation_energy_pred": 68.34840157872532, "activation_energy_ref": 54.0227207475109, "activation_energy_abs_error": 14.325680831214413, "enthalpy_of_reaction_pred": 19.232136720995186, "enthalpy_of_reaction_ref": 20.753022373188287, "enthalpy_of_reaction_abs_error": 1.5208856521931011 }, "010686": { "activation_energy_pred": 164.14876412105514, "activation_energy_ref": 123.32339985627914, "activation_energy_abs_error": 40.825364264776, "enthalpy_of_reaction_pred": 130.27858422833378, "enthalpy_of_reaction_ref": 94.16665677010315, "enthalpy_of_reaction_abs_error": 36.11192745823064 }, "007631": { "activation_energy_pred": 65.29693257907638, "activation_energy_ref": 55.95904034047271, "activation_energy_abs_error": 9.337892238603672, "enthalpy_of_reaction_pred": -52.21277399023529, "enthalpy_of_reaction_ref": -50.4618163970008, "enthalpy_of_reaction_abs_error": 1.7509575932344887 }, "011754": { "activation_energy_pred": 133.0260323313414, "activation_energy_ref": 105.10100443733972, "activation_energy_abs_error": 27.925027894001687, "enthalpy_of_reaction_pred": 55.19668279061443, "enthalpy_of_reaction_ref": 58.432824288349366, "enthalpy_of_reaction_abs_error": 3.236141497734934 }, "005502": { "activation_energy_pred": 89.38214361318387, "activation_energy_ref": 109.40935330453794, "activation_energy_abs_error": 20.027209691354074, "enthalpy_of_reaction_pred": -5.810177135863341, "enthalpy_of_reaction_ref": -8.190666256879922, "enthalpy_of_reaction_abs_error": 2.3804891210165806 }, "000070": { "activation_energy_pred": 100.5408365233452, "activation_energy_ref": 104.94968549048644, "activation_energy_abs_error": 4.408848967141239, "enthalpy_of_reaction_pred": 31.25785218825331, "enthalpy_of_reaction_ref": 33.079990532802185, "enthalpy_of_reaction_abs_error": 1.8221383445488755 }, "002727": { "activation_energy_pred": 182.77285904879682, "activation_energy_ref": 137.47274325045873, "activation_energy_abs_error": 45.30011579833808, "enthalpy_of_reaction_pred": 175.31871706442325, "enthalpy_of_reaction_ref": 119.30098439287394, "enthalpy_of_reaction_abs_error": 56.01773267154931 }, "006387": { "activation_energy_pred": 55.962365048821084, "activation_energy_ref": 54.7728998248931, "activation_energy_abs_error": 1.1894652239279822, "enthalpy_of_reaction_pred": 66.32159560112632, "enthalpy_of_reaction_ref": 50.93450000195298, "enthalpy_of_reaction_abs_error": 15.387095599173335 }, "011330": { "activation_energy_pred": 96.04808327290812, "activation_energy_ref": 76.84223321147147, "activation_energy_abs_error": 19.20585006143665, "enthalpy_of_reaction_pred": 38.80207443825202, "enthalpy_of_reaction_ref": 29.290962463215692, "enthalpy_of_reaction_abs_error": 9.511111975036329 }, "007255": { "activation_energy_pred": 115.12257952900836, "activation_energy_ref": 115.07322744291741, "activation_energy_abs_error": 0.04935208609094843, "enthalpy_of_reaction_pred": 30.37956959794974, "enthalpy_of_reaction_ref": 30.361680270842044, "enthalpy_of_reaction_abs_error": 0.017889327107695863 }, "002515": { "activation_energy_pred": 99.17837250503362, "activation_energy_ref": 97.38209708745126, "activation_energy_abs_error": 1.7962754175823648, "enthalpy_of_reaction_pred": 63.41650703319465, "enthalpy_of_reaction_ref": 61.82303558869171, "enthalpy_of_reaction_abs_error": 1.5934714445029385 }, "006989": { "activation_energy_pred": 137.05712422018405, "activation_energy_ref": 120.05179430547287, "activation_energy_abs_error": 17.005329914711183, "enthalpy_of_reaction_pred": 103.09686406177934, "enthalpy_of_reaction_ref": 82.70423279135139, "enthalpy_of_reaction_abs_error": 20.392631270427955 }, "011102": { "activation_energy_pred": 111.9697702304693, "activation_energy_ref": 92.13814254733734, "activation_energy_abs_error": 19.831627683131956, "enthalpy_of_reaction_pred": 82.31084275789908, "enthalpy_of_reaction_ref": 64.24271680114907, "enthalpy_of_reaction_abs_error": 18.06812595675001 }, "007067": { "activation_energy_pred": 77.19878768103081, "activation_energy_ref": 67.3335831265722, "activation_energy_abs_error": 9.865204554458614, "enthalpy_of_reaction_pred": 35.46910460840445, "enthalpy_of_reaction_ref": 34.066954277514014, "enthalpy_of_reaction_abs_error": 1.4021503308904357 }, "008813": { "activation_energy_pred": 162.27959860838018, "activation_energy_ref": 128.23894155214657, "activation_energy_abs_error": 34.04065705623361, "enthalpy_of_reaction_pred": 74.87922083996818, "enthalpy_of_reaction_ref": 64.90014991900534, "enthalpy_of_reaction_abs_error": 9.97907092096284 }, "005730": { "activation_energy_pred": 84.75426996429451, "activation_energy_ref": 76.28686663939152, "activation_energy_abs_error": 8.467403324902989, "enthalpy_of_reaction_pred": 5.675056737352861, "enthalpy_of_reaction_ref": 5.460719710652484, "enthalpy_of_reaction_abs_error": 0.21433702670037746 }, "000242": { "activation_energy_pred": 165.18468717628275, "activation_energy_ref": 141.52791596227325, "activation_energy_abs_error": 23.656771214009495, "enthalpy_of_reaction_pred": 117.01426510809688, "enthalpy_of_reaction_ref": 96.19759192431229, "enthalpy_of_reaction_abs_error": 20.816673183784587 }, "001390": { "activation_energy_pred": 64.32856972311856, "activation_energy_ref": 40.96663222566713, "activation_energy_abs_error": 23.361937497451436, "enthalpy_of_reaction_pred": -48.53074313086108, "enthalpy_of_reaction_ref": -42.887123959488235, "enthalpy_of_reaction_abs_error": 5.643619171372848 }, "004424": { "activation_energy_pred": 111.83464983195881, "activation_energy_ref": 96.59362468504696, "activation_energy_abs_error": 15.241025146911852, "enthalpy_of_reaction_pred": 20.853581503091846, "enthalpy_of_reaction_ref": 23.434943487576675, "enthalpy_of_reaction_abs_error": 2.581361984484829 }, "000084": { "activation_energy_pred": 91.49902985646622, "activation_energy_ref": 72.36828466283623, "activation_energy_abs_error": 19.13074519362999, "enthalpy_of_reaction_pred": 62.17790338018676, "enthalpy_of_reaction_ref": 28.280796431092313, "enthalpy_of_reaction_abs_error": 33.89710694909445 }, "001156": { "activation_energy_pred": 109.58264319016598, "activation_energy_ref": 87.68905360139615, "activation_energy_abs_error": 21.893589588769828, "enthalpy_of_reaction_pred": 95.95800300725386, "enthalpy_of_reaction_ref": 68.79556556438911, "enthalpy_of_reaction_abs_error": 27.162437442864757 }, "003601": { "activation_energy_pred": 101.29525874834508, "activation_energy_ref": 92.45729724274133, "activation_energy_abs_error": 8.837961505603744, "enthalpy_of_reaction_pred": 21.619263761327602, "enthalpy_of_reaction_ref": 21.361503980704583, "enthalpy_of_reaction_abs_error": 0.25775978062301874 }, "006373": { "activation_energy_pred": 128.45445884848596, "activation_energy_ref": 75.20309280743822, "activation_energy_abs_error": 53.25136604104773, "enthalpy_of_reaction_pred": 38.0814323129016, "enthalpy_of_reaction_ref": 40.1594215753139, "enthalpy_of_reaction_abs_error": 2.077989262412302 }, "010216": { "activation_energy_pred": 80.48671737805125, "activation_energy_ref": 50.56617172071128, "activation_energy_abs_error": 29.92054565733997, "enthalpy_of_reaction_pred": 16.2144478209957, "enthalpy_of_reaction_ref": 15.732401772518642, "enthalpy_of_reaction_abs_error": 0.48204604847705923 }, "009109": { "activation_energy_pred": 123.74776496712002, "activation_energy_ref": 107.43295405546087, "activation_energy_abs_error": 16.31481091165915, "enthalpy_of_reaction_pred": 34.38814142034971, "enthalpy_of_reaction_ref": 31.279225531499833, "enthalpy_of_reaction_abs_error": 3.1089158888498787 }, "003433": { "activation_energy_pred": 106.373533725593, "activation_energy_ref": 90.0659996632603, "activation_energy_abs_error": 16.307534062332707, "enthalpy_of_reaction_pred": 65.37575281155296, "enthalpy_of_reaction_ref": 65.61990652242093, "enthalpy_of_reaction_abs_error": 0.24415371086797677 }, "010818": { "activation_energy_pred": 117.45340640327777, "activation_energy_ref": 97.96624450600939, "activation_energy_abs_error": 19.48716189726838, "enthalpy_of_reaction_pred": 15.043404367257608, "enthalpy_of_reaction_ref": 18.41278573978343, "enthalpy_of_reaction_abs_error": 3.3693813725258224 }, "009935": { "activation_energy_pred": 92.67007331020432, "activation_energy_ref": 89.63017539860448, "activation_energy_abs_error": 3.0398979115998372, "enthalpy_of_reaction_pred": 87.04005670570768, "enthalpy_of_reaction_ref": 69.52060378936585, "enthalpy_of_reaction_abs_error": 17.519452916341834 }, "006141": { "activation_energy_pred": 128.07161771939718, "activation_energy_ref": 116.73628944857046, "activation_energy_abs_error": 11.335328270826722, "enthalpy_of_reaction_pred": 45.64817462937208, "enthalpy_of_reaction_ref": 47.599121355917305, "enthalpy_of_reaction_abs_error": 1.9509467265452258 }, "007093": { "activation_energy_pred": 113.47861468049814, "activation_energy_ref": 128.49612084132968, "activation_energy_abs_error": 15.017506160831545, "enthalpy_of_reaction_pred": 84.78805006391485, "enthalpy_of_reaction_ref": 90.46486882944009, "enthalpy_of_reaction_abs_error": 5.6768187655252405 }, "010024": { "activation_energy_pred": 99.47113336846814, "activation_energy_ref": 73.09038652016898, "activation_energy_abs_error": 26.380746848299168, "enthalpy_of_reaction_pred": 38.284112910652766, "enthalpy_of_reaction_ref": 39.18157202893053, "enthalpy_of_reaction_abs_error": 0.8974591182777658 }, "004616": { "activation_energy_pred": 100.40571612480562, "activation_energy_ref": 84.73023195625865, "activation_energy_abs_error": 15.675484168546973, "enthalpy_of_reaction_pred": 49.00366452563321, "enthalpy_of_reaction_ref": 37.966861761087785, "enthalpy_of_reaction_abs_error": 11.036802764545428 }, "001364": { "activation_energy_pred": 108.11883887299336, "activation_energy_ref": 84.78456059499877, "activation_energy_abs_error": 23.3342782779946, "enthalpy_of_reaction_pred": 86.02665371689363, "enthalpy_of_reaction_ref": 51.10211932248785, "enthalpy_of_reaction_abs_error": 34.92453439440578 }, "003057": { "activation_energy_pred": 80.92585867320304, "activation_energy_ref": 81.06275547939003, "activation_energy_abs_error": 0.1368968061869964, "enthalpy_of_reaction_pred": 33.81387972665834, "enthalpy_of_reaction_ref": 35.67890896406607, "enthalpy_of_reaction_abs_error": 1.8650292374077253 }, "002185": { "activation_energy_pred": 111.49684883569716, "activation_energy_ref": 98.3801917831006, "activation_energy_abs_error": 13.116657052596565, "enthalpy_of_reaction_pred": 19.074496256071143, "enthalpy_of_reaction_ref": 19.135590972437058, "enthalpy_of_reaction_abs_error": 0.06109471636591479 }, "010440": { "activation_energy_pred": 104.62822857819265, "activation_energy_ref": 82.64281022103387, "activation_energy_abs_error": 21.98541835715878, "enthalpy_of_reaction_pred": 45.963455559220165, "enthalpy_of_reaction_ref": 50.33537474865443, "enthalpy_of_reaction_abs_error": 4.371919189434266 }, "011592": { "activation_energy_pred": 72.73981453024317, "activation_energy_ref": 71.04083705105586, "activation_energy_abs_error": 1.698977479187306, "enthalpy_of_reaction_pred": 32.001014380017295, "enthalpy_of_reaction_ref": 30.01780088734813, "enthalpy_of_reaction_abs_error": 1.9832134926691651 }, "006525": { "activation_energy_pred": 88.90922221841174, "activation_energy_ref": 87.79518201586325, "activation_energy_abs_error": 1.1140402025484946, "enthalpy_of_reaction_pred": 88.72906168707414, "enthalpy_of_reaction_ref": 69.47126598432078, "enthalpy_of_reaction_abs_error": 19.257795702753356 }, "004272": { "activation_energy_pred": 95.62020201099222, "activation_energy_ref": 62.53267322573811, "activation_energy_abs_error": 33.08752878525411, "enthalpy_of_reaction_pred": 21.236422632209724, "enthalpy_of_reaction_ref": 21.07789719372522, "enthalpy_of_reaction_abs_error": 0.15852543848450296 }, "001700": { "activation_energy_pred": 61.94144268281525, "activation_energy_ref": 127.53861395901185, "activation_energy_abs_error": 65.5971712761966, "enthalpy_of_reaction_pred": 46.661577618157025, "enthalpy_of_reaction_ref": 42.71459506775136, "enthalpy_of_reaction_abs_error": 3.9469825504056644 }, "005192": { "activation_energy_pred": 120.0769941409817, "activation_energy_ref": 129.52234697382664, "activation_energy_abs_error": 9.445352832844947, "enthalpy_of_reaction_pred": 92.61377314417041, "enthalpy_of_reaction_ref": 95.72374667384429, "enthalpy_of_reaction_abs_error": 3.10997352967388 }, "004040": { "activation_energy_pred": 93.09795457214932, "activation_energy_ref": 68.76922108614235, "activation_energy_abs_error": 24.328733486006968, "enthalpy_of_reaction_pred": 73.19021585860173, "enthalpy_of_reaction_ref": 58.18651798085193, "enthalpy_of_reaction_abs_error": 15.0036978777498 }, "001532": { "activation_energy_pred": 135.4356794380583, "activation_energy_ref": 123.06440932379337, "activation_energy_abs_error": 12.371270114264917, "enthalpy_of_reaction_pred": 61.33340088950354, "enthalpy_of_reaction_ref": 73.1266750151699, "enthalpy_of_reaction_abs_error": 11.793274125666358 }, "003265": { "activation_energy_pred": 90.78964776432258, "activation_energy_ref": 66.54570290484116, "activation_energy_abs_error": 24.243944859481417, "enthalpy_of_reaction_pred": 81.63524076537578, "enthalpy_of_reaction_ref": 61.53972040535882, "enthalpy_of_reaction_abs_error": 20.095520360016963 }, "010672": { "activation_energy_pred": 100.46201629083953, "activation_energy_ref": 82.06522742990637, "activation_energy_abs_error": 18.396788860933157, "enthalpy_of_reaction_pred": 27.249280365824234, "enthalpy_of_reaction_ref": 24.25552874893765, "enthalpy_of_reaction_abs_error": 2.993751616886584 }, "006717": { "activation_energy_pred": 83.75212700865814, "activation_energy_ref": 59.78505990389385, "activation_energy_abs_error": 23.967067104764283, "enthalpy_of_reaction_pred": 40.58115968530183, "enthalpy_of_reaction_ref": 6.492577175726183, "enthalpy_of_reaction_abs_error": 34.088582509575645 }, "011901": { "activation_energy_pred": 125.45929001487093, "activation_energy_ref": 125.01042657330981, "activation_energy_abs_error": 0.4488634415611159, "enthalpy_of_reaction_pred": 103.63734565579216, "enthalpy_of_reaction_ref": 91.64446153485915, "enthalpy_of_reaction_abs_error": 11.992884120933013 }, "007864": { "activation_energy_pred": 83.84220727434149, "activation_energy_ref": 56.85450881460565, "activation_energy_abs_error": 26.98769845973584, "enthalpy_of_reaction_pred": -19.006936056830455, "enthalpy_of_reaction_ref": -19.76819925152813, "enthalpy_of_reaction_abs_error": 0.7612631946976762 }, "008010": { "activation_energy_pred": 90.64326733257622, "activation_energy_ref": 103.33830905388459, "activation_energy_abs_error": 12.695041721308371, "enthalpy_of_reaction_pred": 3.2428895641933195, "enthalpy_of_reaction_ref": 3.071110508055426, "enthalpy_of_reaction_abs_error": 0.17177905613789335 }, "007058": { "activation_energy_pred": 86.63469551020535, "activation_energy_ref": 60.056154277932364, "activation_energy_abs_error": 26.578541232272983, "enthalpy_of_reaction_pred": -21.88950455831946, "enthalpy_of_reaction_ref": -22.60200237695244, "enthalpy_of_reaction_abs_error": 0.7124978186329827 }, "002718": { "activation_energy_pred": 135.34559917240404, "activation_energy_ref": 113.3736660364084, "activation_energy_abs_error": 21.97193313599564, "enthalpy_of_reaction_pred": 27.024079701659502, "enthalpy_of_reaction_ref": 26.488635588350007, "enthalpy_of_reaction_abs_error": 0.5354441133094952 }, "008222": { "activation_energy_pred": 52.62939521894441, "activation_energy_ref": 55.94935153180268, "activation_energy_abs_error": 3.3199563128582668, "enthalpy_of_reaction_pred": 5.87773733510403, "enthalpy_of_reaction_ref": 7.032200351415668, "enthalpy_of_reaction_abs_error": 1.154463016311638 }, "000873": { "activation_energy_pred": 89.90010514078313, "activation_energy_ref": 95.32486840875936, "activation_energy_abs_error": 5.424763267976232, "enthalpy_of_reaction_pred": -4.335112785483943, "enthalpy_of_reaction_ref": -3.138786021852866, "enthalpy_of_reaction_abs_error": 1.1963267636310775 }, "008646": { "activation_energy_pred": 91.8818709855841, "activation_energy_ref": 73.72976098264917, "activation_energy_abs_error": 18.152110002934933, "enthalpy_of_reaction_pred": 82.06312202732079, "enthalpy_of_reaction_ref": 47.36966512049548, "enthalpy_of_reaction_abs_error": 34.693456906825304 }, "009794": { "activation_energy_pred": 104.49310817968217, "activation_energy_ref": 88.95972673085635, "activation_energy_abs_error": 15.533381448825821, "enthalpy_of_reaction_pred": 38.12647244572872, "enthalpy_of_reaction_ref": 28.234372717153747, "enthalpy_of_reaction_abs_error": 9.892099728574976 }, "005159": { "activation_energy_pred": 86.92745637363987, "activation_energy_ref": 81.1397377740941, "activation_energy_abs_error": 5.787718599545769, "enthalpy_of_reaction_pred": 30.492169930046657, "enthalpy_of_reaction_ref": 30.259909972315654, "enthalpy_of_reaction_abs_error": 0.23225995773100294 }, "005965": { "activation_energy_pred": 128.19547808467178, "activation_energy_ref": 81.40745620999951, "activation_energy_abs_error": 46.78802187467227, "enthalpy_of_reaction_pred": 102.9392235968553, "enthalpy_of_reaction_ref": 67.38789168497897, "enthalpy_of_reaction_abs_error": 35.55133191187633 }, "000619": { "activation_energy_pred": 82.27706265830784, "activation_energy_ref": 77.81155979901087, "activation_energy_abs_error": 4.465502859296976, "enthalpy_of_reaction_pred": 13.793540681042941, "enthalpy_of_reaction_ref": 13.414754600846209, "enthalpy_of_reaction_abs_error": 0.37878608019673266 }, "008474": { "activation_energy_pred": 96.02556320649455, "activation_energy_ref": 79.06474154174794, "activation_energy_abs_error": 16.960821664746618, "enthalpy_of_reaction_pred": 58.01169109286275, "enthalpy_of_reaction_ref": 56.18259039413533, "enthalpy_of_reaction_abs_error": 1.8291006987274159 }, "002972": { "activation_energy_pred": 160.47799329494592, "activation_energy_ref": 130.0515941552294, "activation_energy_abs_error": 30.426399139716523, "enthalpy_of_reaction_pred": 71.50121087729349, "enthalpy_of_reaction_ref": 76.42414807429304, "enthalpy_of_reaction_abs_error": 4.9229371969995555 }, "011559": { "activation_energy_pred": 82.9188845512108, "activation_energy_ref": 72.89194694737671, "activation_energy_abs_error": 10.026937603834085, "enthalpy_of_reaction_pred": 45.40045389876468, "enthalpy_of_reaction_ref": 41.06784222103306, "enthalpy_of_reaction_abs_error": 4.33261167773162 }, "009760": { "activation_energy_pred": 82.51352335567935, "activation_energy_ref": 64.69107857908239, "activation_energy_abs_error": 17.822444776596967, "enthalpy_of_reaction_pred": 14.593003038869938, "enthalpy_of_reaction_ref": 18.365535846853163, "enthalpy_of_reaction_abs_error": 3.772532807983225 }, "002388": { "activation_energy_pred": 80.74569814186543, "activation_energy_ref": 86.13400749594439, "activation_energy_abs_error": 5.388309354078956, "enthalpy_of_reaction_pred": 62.583264575718204, "enthalpy_of_reaction_ref": 63.40787734897458, "enthalpy_of_reaction_abs_error": 0.8246127732563764 }, "006728": { "activation_energy_pred": 104.69578877743334, "activation_energy_ref": 92.8910142678069, "activation_energy_abs_error": 11.80477450962644, "enthalpy_of_reaction_pred": 16.48468861798756, "enthalpy_of_reaction_ref": 18.18189715128392, "enthalpy_of_reaction_abs_error": 1.6972085332963616 }, "005991": { "activation_energy_pred": 82.41218305681832, "activation_energy_ref": 70.35884453111794, "activation_energy_abs_error": 12.053338525700383, "enthalpy_of_reaction_pred": -7.915803345938912, "enthalpy_of_reaction_ref": -7.0989952811505646, "enthalpy_of_reaction_abs_error": 0.8168080647883471 }, "004843": { "activation_energy_pred": 105.37139076998574, "activation_energy_ref": 88.17603858601069, "activation_energy_abs_error": 17.195352183975047, "enthalpy_of_reaction_pred": 98.18748958263313, "enthalpy_of_reaction_ref": 60.47859295018134, "enthalpy_of_reaction_abs_error": 37.7088966324518 }, "008480": { "activation_energy_pred": 111.49684883569716, "activation_energy_ref": 94.87514204878244, "activation_energy_abs_error": 16.62170678691473, "enthalpy_of_reaction_pred": 4.436453084344976, "enthalpy_of_reaction_ref": 2.7893150271265768, "enthalpy_of_reaction_abs_error": 1.647138057218399 }, "003068": { "activation_energy_pred": 66.41167586678057, "activation_energy_ref": 57.684693401737604, "activation_energy_abs_error": 8.726982465042965, "enthalpy_of_reaction_pred": 13.759760581393493, "enthalpy_of_reaction_ref": 15.773816831497243, "enthalpy_of_reaction_abs_error": 2.0140562501037493 }, "009552": { "activation_energy_pred": 90.01270547290915, "activation_energy_ref": 88.47205443511484, "activation_energy_abs_error": 1.540651037794305, "enthalpy_of_reaction_pred": 91.38642952439841, "enthalpy_of_reaction_ref": 77.8195968772925, "enthalpy_of_reaction_abs_error": 13.566832647105912 }, "003854": { "activation_energy_pred": 86.92745637361077, "activation_energy_ref": 78.22791457883432, "activation_energy_abs_error": 8.69954179477645, "enthalpy_of_reaction_pred": 10.111509821697837, "enthalpy_of_reaction_ref": 12.507033816364128, "enthalpy_of_reaction_abs_error": 2.3955239946662914 }, "002986": { "activation_energy_pred": 129.2877013059624, "activation_energy_ref": 128.5384095189802, "activation_energy_abs_error": 0.7492917869822122, "enthalpy_of_reaction_pred": 50.80526983909658, "enthalpy_of_reaction_ref": 54.495831623644335, "enthalpy_of_reaction_abs_error": 3.6905617845477536 }, "004629": { "activation_energy_pred": 68.50604204367846, "activation_energy_ref": 66.10495149879716, "activation_energy_abs_error": 2.401090544881299, "enthalpy_of_reaction_pred": 20.831061436678283, "enthalpy_of_reaction_ref": 19.893421586282784, "enthalpy_of_reaction_abs_error": 0.9376398503954988 }, "000289": { "activation_energy_pred": 110.31454534875229, "activation_energy_ref": 95.75260200569755, "activation_energy_abs_error": 14.561943343054736, "enthalpy_of_reaction_pred": 103.51348529048846, "enthalpy_of_reaction_ref": 71.6202352270193, "enthalpy_of_reaction_abs_error": 31.893250063469168 }, "009136": { "activation_energy_pred": 124.1869062622718, "activation_energy_ref": 99.39999046176672, "activation_energy_abs_error": 24.786915800505085, "enthalpy_of_reaction_pred": 74.90174090638175, "enthalpy_of_reaction_ref": 61.22054807696259, "enthalpy_of_reaction_abs_error": 13.68119282941916 }, "006942": { "activation_energy_pred": 90.32798640275723, "activation_energy_ref": 84.51866199926008, "activation_energy_abs_error": 5.809324403497158, "enthalpy_of_reaction_pred": 0.7882023246202152, "enthalpy_of_reaction_ref": -1.2523699965386186, "enthalpy_of_reaction_abs_error": 2.040572321158834 }, "007890": { "activation_energy_pred": 96.40840433561243, "activation_energy_ref": 84.28994107944891, "activation_energy_abs_error": 12.118463256163523, "enthalpy_of_reaction_pred": 1.1710434537380934, "enthalpy_of_reaction_ref": 4.275593187659979, "enthalpy_of_reaction_abs_error": 3.1045497339218855 }, "010827": { "activation_energy_pred": 105.48399110208265, "activation_energy_ref": 62.575695148232626, "activation_energy_abs_error": 42.90829595385003, "enthalpy_of_reaction_pred": 19.18709658816806, "enthalpy_of_reaction_ref": 19.626689030468697, "enthalpy_of_reaction_abs_error": 0.4395924423006363 }, "009304": { "activation_energy_pred": 85.75641291987267, "activation_energy_ref": 67.05824735341594, "activation_energy_abs_error": 18.698165566456737, "enthalpy_of_reaction_pred": 22.407466085947817, "enthalpy_of_reaction_ref": 21.074490005674306, "enthalpy_of_reaction_abs_error": 1.3329760802735109 }, "010229": { "activation_energy_pred": 106.20463322746218, "activation_energy_ref": 90.86245034629246, "activation_energy_abs_error": 15.34218288116972, "enthalpy_of_reaction_pred": 64.40738995559514, "enthalpy_of_reaction_ref": 28.057435696973698, "enthalpy_of_reaction_abs_error": 36.34995425862144 }, "000887": { "activation_energy_pred": 82.46848322285223, "activation_energy_ref": 74.3953548608406, "activation_energy_abs_error": 8.07312836201163, "enthalpy_of_reaction_pred": 9.04180666684988, "enthalpy_of_reaction_ref": 12.822977483127033, "enthalpy_of_reaction_abs_error": 3.781170816277154 }, "001955": { "activation_energy_pred": 111.91347006443539, "activation_energy_ref": 104.33519133843947, "activation_energy_abs_error": 7.578278725995915, "enthalpy_of_reaction_pred": 57.200968701799866, "enthalpy_of_reaction_ref": 57.45789372763829, "enthalpy_of_reaction_abs_error": 0.25692502583842725 }, "001169": { "activation_energy_pred": 71.17466991420952, "activation_energy_ref": 52.141682729212334, "activation_energy_abs_error": 19.032987184997182, "enthalpy_of_reaction_pred": 13.906141013139859, "enthalpy_of_reaction_ref": 15.1012721566658, "enthalpy_of_reaction_abs_error": 1.1951311435259413 }, "005195": { "activation_energy_pred": 107.64591747820668, "activation_energy_ref": 100.74070399986522, "activation_energy_abs_error": 6.905213478341466, "enthalpy_of_reaction_pred": 7.994623578400933, "enthalpy_of_reaction_ref": 7.972220051291515, "enthalpy_of_reaction_abs_error": 0.022403527109418064 }, "004047": { "activation_energy_pred": 98.35639008076396, "activation_energy_ref": 85.34672278066864, "activation_energy_abs_error": 13.009667300095316, "enthalpy_of_reaction_pred": 85.45239202323137, "enthalpy_of_reaction_ref": 72.97675591643201, "enthalpy_of_reaction_abs_error": 12.475636106799357 }, "001535": { "activation_energy_pred": 74.78914057428483, "activation_energy_ref": 70.83707588439574, "activation_energy_abs_error": 3.9520646898890845, "enthalpy_of_reaction_pred": 13.376919452304719, "enthalpy_of_reaction_ref": 12.629083526087925, "enthalpy_of_reaction_abs_error": 0.7478359262167942 }, "003262": { "activation_energy_pred": 141.77507813475677, "activation_energy_ref": 123.65271763200872, "activation_energy_abs_error": 18.12236050274805, "enthalpy_of_reaction_pred": 102.1397612389992, "enthalpy_of_reaction_ref": 72.85956243958208, "enthalpy_of_reaction_abs_error": 29.28019879941712 }, "009758": { "activation_energy_pred": 75.75750343027175, "activation_energy_ref": 60.48399373574648, "activation_energy_abs_error": 15.273509694525274, "enthalpy_of_reaction_pred": 44.38705090995063, "enthalpy_of_reaction_ref": 43.91253985182266, "enthalpy_of_reaction_abs_error": 0.47451105812797323 }, "010675": { "activation_energy_pred": 66.83955712872557, "activation_energy_ref": 56.18263036655844, "activation_energy_abs_error": 10.656926762167132, "enthalpy_of_reaction_pred": 17.65573207172565, "enthalpy_of_reaction_ref": 10.47362564742798, "enthalpy_of_reaction_abs_error": 7.182106424297672 }, "006710": { "activation_energy_pred": 90.7783877310867, "activation_energy_ref": 97.25069786340464, "activation_energy_abs_error": 6.4723101323179435, "enthalpy_of_reaction_pred": -2.3420869074761868, "enthalpy_of_reaction_ref": -4.839716089336434, "enthalpy_of_reaction_abs_error": 2.4976291818602476 }, "003050": { "activation_energy_pred": 104.38050784758525, "activation_energy_ref": 71.47535553117632, "activation_energy_abs_error": 32.90515231640893, "enthalpy_of_reaction_pred": 65.51087321006344, "enthalpy_of_reaction_ref": 67.07574714871589, "enthalpy_of_reaction_abs_error": 1.564873938652454 }, "002182": { "activation_energy_pred": 96.53226470091613, "activation_energy_ref": 63.695954513241304, "activation_energy_abs_error": 32.836310187674826, "enthalpy_of_reaction_pred": 92.82771377515746, "enthalpy_of_reaction_ref": 54.34354154320317, "enthalpy_of_reaction_abs_error": 38.48417223195429 }, "010447": { "activation_energy_pred": 161.19863542029634, "activation_energy_ref": 127.37572624799213, "activation_energy_abs_error": 33.82290917230421, "enthalpy_of_reaction_pred": 74.45133957802318, "enthalpy_of_reaction_ref": 84.11969387478894, "enthalpy_of_reaction_abs_error": 9.668354296765756 }, "006522": { "activation_energy_pred": 64.65511068620253, "activation_energy_ref": 83.37860477381037, "activation_energy_abs_error": 18.723494087607833, "enthalpy_of_reaction_pred": -2.815008302248316, "enthalpy_of_reaction_ref": -3.1735436448361725, "enthalpy_of_reaction_abs_error": 0.3585353425878566 }, "011595": { "activation_energy_pred": 98.70545111026149, "activation_energy_ref": 120.32476612509345, "activation_energy_abs_error": 21.619315014831955, "enthalpy_of_reaction_pred": 37.1581095897709, "enthalpy_of_reaction_ref": 39.04098932960187, "enthalpy_of_reaction_abs_error": 1.882879739830969 }, "004275": { "activation_energy_pred": 85.35105172434123, "activation_energy_ref": 98.9121528173273, "activation_energy_abs_error": 13.561101092986064, "enthalpy_of_reaction_pred": 4.098652088083327, "enthalpy_of_reaction_ref": 0.2091623287415132, "enthalpy_of_reaction_abs_error": 3.8894897593418136 }, "001707": { "activation_energy_pred": 89.47222387885267, "activation_energy_ref": 126.34831079682044, "activation_energy_abs_error": 36.87608691796777, "enthalpy_of_reaction_pred": 37.495910586018, "enthalpy_of_reaction_ref": 38.59265980562486, "enthalpy_of_reaction_abs_error": 1.0967492196068633 }, "003434": { "activation_energy_pred": 163.0115007669665, "activation_energy_ref": 117.52696541315527, "activation_energy_abs_error": 45.484535353811225, "enthalpy_of_reaction_pred": 89.43844377924688, "enthalpy_of_reaction_ref": 83.35394867247669, "enthalpy_of_reaction_abs_error": 6.084495106770191 }, "006146": { "activation_energy_pred": 102.19606140506221, "activation_energy_ref": 84.88584225199884, "activation_energy_abs_error": 17.310219153063372, "enthalpy_of_reaction_pred": 61.93018264960847, "enthalpy_of_reaction_ref": 66.82139635839849, "enthalpy_of_reaction_abs_error": 4.891213708790019 }, "009932": { "activation_energy_pred": 131.08930661936756, "activation_energy_ref": 119.14652758499142, "activation_energy_abs_error": 11.942779034376144, "enthalpy_of_reaction_pred": 45.85085522712325, "enthalpy_of_reaction_ref": 46.758380177256186, "enthalpy_of_reaction_abs_error": 0.9075249501329381 }, "010023": { "activation_energy_pred": 120.91023659842904, "activation_energy_ref": 79.34769145189784, "activation_energy_abs_error": 41.56254514653119, "enthalpy_of_reaction_pred": 82.40092302358244, "enthalpy_of_reaction_ref": 52.58972698735306, "enthalpy_of_reaction_abs_error": 29.811196036229376 }, "007094": { "activation_energy_pred": 80.12639631537604, "activation_energy_ref": 70.26015812778496, "activation_energy_abs_error": 9.86623818759108, "enthalpy_of_reaction_pred": 9.323307497077622, "enthalpy_of_reaction_ref": 12.495209969521966, "enthalpy_of_reaction_abs_error": 3.1719024724443443 }, "004611": { "activation_energy_pred": 104.74082891028957, "activation_energy_ref": 97.17053830012446, "activation_energy_abs_error": 7.570290610165102, "enthalpy_of_reaction_pred": 84.08992800494889, "enthalpy_of_reaction_ref": 90.05982107968885, "enthalpy_of_reaction_abs_error": 5.969893074739957 }, "001363": { "activation_energy_pred": 116.18102265064954, "activation_energy_ref": 90.01615056343144, "activation_energy_abs_error": 26.1648720872181, "enthalpy_of_reaction_pred": 31.325412387493998, "enthalpy_of_reaction_ref": 33.58245102997171, "enthalpy_of_reaction_abs_error": 2.25703864247771 }, "004423": { "activation_energy_pred": 72.76233459668583, "activation_energy_ref": 66.83970426034648, "activation_energy_abs_error": 5.922630336339353, "enthalpy_of_reaction_pred": -13.939921112760203, "enthalpy_of_reaction_ref": -11.2198531095637, "enthalpy_of_reaction_abs_error": 2.720068003196502 }, "000083": { "activation_energy_pred": 139.12897033063928, "activation_energy_ref": 93.58021310626646, "activation_energy_abs_error": 45.54875722437282, "enthalpy_of_reaction_pred": 100.40571612480562, "enthalpy_of_reaction_ref": 74.35414129515993, "enthalpy_of_reaction_abs_error": 26.051574829645688 }, "001151": { "activation_energy_pred": 83.3467658131558, "activation_energy_ref": 78.48106117855059, "activation_energy_abs_error": 4.865704634605208, "enthalpy_of_reaction_pred": 18.072353300463874, "enthalpy_of_reaction_ref": 17.189683348784456, "enthalpy_of_reaction_abs_error": 0.8826699516794179 }, "003606": { "activation_energy_pred": 100.90115758599131, "activation_energy_ref": 79.92722184406011, "activation_energy_abs_error": 20.9739357419312, "enthalpy_of_reaction_pred": 55.050302358868066, "enthalpy_of_reaction_ref": 32.122308700869326, "enthalpy_of_reaction_abs_error": 22.92799365799874 }, "006374": { "activation_energy_pred": 127.9364973208867, "activation_energy_ref": 132.48987907767878, "activation_energy_abs_error": 4.553381756792078, "enthalpy_of_reaction_pred": 74.5639399101201, "enthalpy_of_reaction_ref": 76.68372237883159, "enthalpy_of_reaction_abs_error": 2.1197824687114917 }, "010211": { "activation_energy_pred": 74.47385964446585, "activation_energy_ref": 71.51777090301039, "activation_energy_abs_error": 2.95608874145546, "enthalpy_of_reaction_pred": 19.5924577836995, "enthalpy_of_reaction_ref": 19.64899893666734, "enthalpy_of_reaction_abs_error": 0.05654115296783857 }, "002512": { "activation_energy_pred": 118.43302929247147, "activation_energy_ref": 109.82920350026689, "activation_energy_abs_error": 8.603825792204589, "enthalpy_of_reaction_pred": 73.8883379175968, "enthalpy_of_reaction_ref": 57.11419745135936, "enthalpy_of_reaction_abs_error": 16.77414046623744 }, "011939": { "activation_energy_pred": 102.80410319834482, "activation_energy_ref": 59.50314833372249, "activation_energy_abs_error": 43.30095486462233, "enthalpy_of_reaction_pred": 80.71191804224509, "enthalpy_of_reaction_ref": 51.19704110841849, "enthalpy_of_reaction_abs_error": 29.5148769338266 }, "008028": { "activation_energy_pred": 95.37248128038482, "activation_energy_ref": 91.18663634971017, "activation_energy_abs_error": 4.185844930674648, "enthalpy_of_reaction_pred": 85.77893298628624, "enthalpy_of_reaction_ref": 80.61909500233014, "enthalpy_of_reaction_abs_error": 5.159837983956095 }, "011105": { "activation_energy_pred": 75.22828186946572, "activation_energy_ref": 61.26959057612112, "activation_energy_abs_error": 13.9586912933446, "enthalpy_of_reaction_pred": 73.66313725340297, "enthalpy_of_reaction_ref": 51.13084952902864, "enthalpy_of_reaction_abs_error": 22.532287724374328 }, "008814": { "activation_energy_pred": 165.47744803974638, "activation_energy_ref": 114.42673947053845, "activation_energy_abs_error": 51.05070856920793, "enthalpy_of_reaction_pred": 81.88296149598318, "enthalpy_of_reaction_ref": 42.255579936434515, "enthalpy_of_reaction_abs_error": 39.62738155954867 }, "007060": { "activation_energy_pred": 112.17245082824957, "activation_energy_ref": 79.57828586388496, "activation_energy_abs_error": 32.59416496436461, "enthalpy_of_reaction_pred": 7.386581785132876, "enthalpy_of_reaction_ref": 8.73543369222898, "enthalpy_of_reaction_abs_error": 1.3488519070961047 }, "005737": { "activation_energy_pred": 149.87104201203329, "activation_energy_ref": 91.0006358967803, "activation_energy_abs_error": 58.87040611525299, "enthalpy_of_reaction_pred": 45.78329502788256, "enthalpy_of_reaction_ref": 9.674899301287951, "enthalpy_of_reaction_abs_error": 36.10839572659461 }, "000245": { "activation_energy_pred": 111.15904783943552, "activation_energy_ref": 74.38763260404812, "activation_energy_abs_error": 36.771415235387394, "enthalpy_of_reaction_pred": 44.296970644267276, "enthalpy_of_reaction_ref": 46.12167369667441, "enthalpy_of_reaction_abs_error": 1.8247030524071306 }, "001397": { "activation_energy_pred": 60.9280396940012, "activation_energy_ref": 60.75226450551418, "activation_energy_abs_error": 0.17577518848702312, "enthalpy_of_reaction_pred": 70.71300855264417, "enthalpy_of_reaction_ref": 32.81302272368339, "enthalpy_of_reaction_abs_error": 37.89998582896078 }, "005505": { "activation_energy_pred": 102.60142260056455, "activation_energy_ref": 93.2750997506082, "activation_energy_abs_error": 9.326322849956341, "enthalpy_of_reaction_pred": 26.28091750983731, "enthalpy_of_reaction_ref": 26.66546499065589, "enthalpy_of_reaction_abs_error": 0.3845474808185827 }, "001999": { "activation_energy_pred": 100.51831645690254, "activation_energy_ref": 78.6710589293798, "activation_energy_abs_error": 21.847257527522743, "enthalpy_of_reaction_pred": 103.10812409498612, "enthalpy_of_reaction_ref": 73.3002718652424, "enthalpy_of_reaction_abs_error": 29.80785222974373 }, "000077": { "activation_energy_pred": 76.57948585451231, "activation_energy_ref": 74.76312798447907, "activation_energy_abs_error": 1.8163578700332437, "enthalpy_of_reaction_pred": 8.86164613548317, "enthalpy_of_reaction_ref": 10.510945579735562, "enthalpy_of_reaction_abs_error": 1.6492994442523923 }, "002720": { "activation_energy_pred": 55.28676305629779, "activation_energy_ref": 50.7204227054317, "activation_energy_abs_error": 4.566340350866085, "enthalpy_of_reaction_pred": 10.44931081798859, "enthalpy_of_reaction_ref": 8.568114697700366, "enthalpy_of_reaction_abs_error": 1.881196120288223 }, "011337": { "activation_energy_pred": 117.38584620403708, "activation_energy_ref": 88.81200498196995, "activation_energy_abs_error": 28.57384122206713, "enthalpy_of_reaction_pred": 75.76876346347854, "enthalpy_of_reaction_ref": 66.27330908426666, "enthalpy_of_reaction_abs_error": 9.495454379211878 }, "006380": { "activation_energy_pred": 119.08611121858121, "activation_energy_ref": 107.21224323101342, "activation_energy_abs_error": 11.873867987567792, "enthalpy_of_reaction_pred": 30.920051191962557, "enthalpy_of_reaction_ref": 30.84957483044127, "enthalpy_of_reaction_abs_error": 0.07047636152128689 }, "007252": { "activation_energy_pred": 111.18156790584908, "activation_energy_ref": 111.2126882080338, "activation_energy_abs_error": 0.03112030218471773, "enthalpy_of_reaction_pred": 51.3457514331385, "enthalpy_of_reaction_ref": 59.489809930091724, "enthalpy_of_reaction_abs_error": 8.144058496953221 }, "005161": { "activation_energy_pred": 111.58692910138052, "activation_energy_ref": 112.24359813387855, "activation_energy_abs_error": 0.65666903249803, "enthalpy_of_reaction_pred": 92.91779404084082, "enthalpy_of_reaction_ref": 76.8758178310236, "enthalpy_of_reaction_abs_error": 16.04197620981722 }, "000413": { "activation_energy_pred": 85.91405338482582, "activation_energy_ref": 70.7948318226554, "activation_energy_abs_error": 15.119221562170424, "enthalpy_of_reaction_pred": -4.447713117551757, "enthalpy_of_reaction_ref": -4.172409298538696, "enthalpy_of_reaction_abs_error": 0.275303819013061 }, "003296": { "activation_energy_pred": 97.05022622851538, "activation_energy_ref": 86.77973053429741, "activation_energy_abs_error": 10.27049569421797, "enthalpy_of_reaction_pred": 82.99770478365826, "enthalpy_of_reaction_ref": 79.85340627582627, "enthalpy_of_reaction_abs_error": 3.1442985078319907 }, "002344": { "activation_energy_pred": 78.7977123967139, "activation_energy_ref": 61.75672666495666, "activation_energy_abs_error": 17.040985731757246, "enthalpy_of_reaction_pred": 49.88194711593678, "enthalpy_of_reaction_ref": 45.25976976178936, "enthalpy_of_reaction_abs_error": 4.622177354147425 }, "007636": { "activation_energy_pred": 67.8642201507464, "activation_energy_ref": 60.65698328221333, "activation_energy_abs_error": 7.207236868533073, "enthalpy_of_reaction_pred": 80.88081854037591, "enthalpy_of_reaction_ref": 52.221237436140655, "enthalpy_of_reaction_abs_error": 28.659581104235258 }, "010681": { "activation_energy_pred": 87.71565869826009, "activation_energy_ref": 85.58055043514469, "activation_energy_abs_error": 2.1351082631153986, "enthalpy_of_reaction_pred": 50.19722804581397, "enthalpy_of_reaction_ref": 47.79408986013732, "enthalpy_of_reaction_abs_error": 2.403138185676653 }, "011753": { "activation_energy_pred": 70.0148864936782, "activation_energy_ref": 59.25684623065172, "activation_energy_abs_error": 10.758040263026487, "enthalpy_of_reaction_pred": 34.52326181886019, "enthalpy_of_reaction_ref": 36.73595334080164, "enthalpy_of_reaction_abs_error": 2.2126915219414514 }, "002176": { "activation_energy_pred": 111.01266740771825, "activation_energy_ref": 90.44096636693575, "activation_energy_abs_error": 20.5717010407825, "enthalpy_of_reaction_pred": 76.05026429370628, "enthalpy_of_reaction_ref": 57.41608791844919, "enthalpy_of_reaction_abs_error": 18.634176375257084 }, "003898": { "activation_energy_pred": 97.25290682629566, "activation_energy_ref": 98.87532968420419, "activation_energy_abs_error": 1.622422857908532, "enthalpy_of_reaction_pred": 28.330243553908076, "enthalpy_of_reaction_ref": 28.72289880219614, "enthalpy_of_reaction_abs_error": 0.3926552482880652 }, "007404": { "activation_energy_pred": 119.87431354320142, "activation_energy_ref": 119.86103174614254, "activation_energy_abs_error": 0.013281797058880329, "enthalpy_of_reaction_pred": 23.03802794564399, "enthalpy_of_reaction_ref": 24.734830256842542, "enthalpy_of_reaction_abs_error": 1.696802311198553 }, "011561": { "activation_energy_pred": 99.40357316919835, "activation_energy_ref": 61.63060579946614, "activation_energy_abs_error": 37.772967369732214, "enthalpy_of_reaction_pred": 60.714099063014146, "enthalpy_of_reaction_ref": 46.14458111743443, "enthalpy_of_reaction_abs_error": 14.569517945579719 }, "005353": { "activation_energy_pred": 96.02556320649455, "activation_energy_ref": 58.45718169515021, "activation_energy_abs_error": 37.56838151134434, "enthalpy_of_reaction_pred": 74.3162191795127, "enthalpy_of_reaction_ref": 35.712842792709125, "enthalpy_of_reaction_abs_error": 38.603376386803575 }, "004281": { "activation_energy_pred": 119.22123161709169, "activation_energy_ref": 106.75912687677192, "activation_energy_abs_error": 12.462104740319774, "enthalpy_of_reaction_pred": -1.666484914952889, "enthalpy_of_reaction_ref": -1.3922771192155778, "enthalpy_of_reaction_abs_error": 0.27420779573731124 }, "000621": { "activation_energy_pred": 103.74994598788908, "activation_energy_ref": 76.01149748277385, "activation_energy_abs_error": 27.73844850511523, "enthalpy_of_reaction_pred": 52.83207581672468, "enthalpy_of_reaction_ref": 15.845397273893468, "enthalpy_of_reaction_abs_error": 36.986678542831214 }, "009303": { "activation_energy_pred": 68.93392330559436, "activation_energy_ref": 62.94183028390398, "activation_energy_abs_error": 5.99209302169038, "enthalpy_of_reaction_pred": 18.556534728442784, "enthalpy_of_reaction_ref": 20.11557775325491, "enthalpy_of_reaction_abs_error": 1.5590430248121265 }, "003639": { "activation_energy_pred": 70.0148864936782, "activation_energy_ref": 81.25535927698365, "activation_energy_abs_error": 11.24047278330545, "enthalpy_of_reaction_pred": 15.730266393016791, "enthalpy_of_reaction_ref": 12.831070786254713, "enthalpy_of_reaction_abs_error": 2.8991956067620777 }, "007299": { "activation_energy_pred": 92.44487264603958, "activation_energy_ref": 78.50045592690003, "activation_energy_abs_error": 13.944416719139554, "enthalpy_of_reaction_pred": -3.0176889000285883, "enthalpy_of_reaction_ref": -2.0984499000769574, "enthalpy_of_reaction_abs_error": 0.9192389999516308 }, "000880": { "activation_energy_pred": 107.1729960834491, "activation_energy_ref": 85.44546992692631, "activation_energy_abs_error": 21.7275261565228, "enthalpy_of_reaction_pred": 82.63738372098305, "enthalpy_of_reaction_ref": 80.61043599937693, "enthalpy_of_reaction_abs_error": 2.0269477216061205 }, "001952": { "activation_energy_pred": 126.77671390032629, "activation_energy_ref": 104.2488073206332, "activation_energy_abs_error": 22.52790657969308, "enthalpy_of_reaction_pred": 98.67167101061204, "enthalpy_of_reaction_ref": 97.18613247474423, "enthalpy_of_reaction_abs_error": 1.4855385358678177 }, "006945": { "activation_energy_pred": 87.89581922959769, "activation_energy_ref": 79.132570669899, "activation_energy_abs_error": 8.763248559698695, "enthalpy_of_reaction_pred": -5.472376139572589, "enthalpy_of_reaction_ref": -8.597303864604328, "enthalpy_of_reaction_abs_error": 3.124927725031739 }, "009131": { "activation_energy_pred": 85.22719135906664, "activation_energy_ref": 100.35069313357235, "activation_energy_abs_error": 15.123501774505712, "enthalpy_of_reaction_pred": 6.868620257504517, "enthalpy_of_reaction_ref": 9.992086378042586, "enthalpy_of_reaction_abs_error": 3.123466120538069 }, "010820": { "activation_energy_pred": 99.84271446437924, "activation_energy_ref": 96.56337251717923, "activation_energy_abs_error": 3.2793419472000096, "enthalpy_of_reaction_pred": 115.03249926335411, "enthalpy_of_reaction_ref": 88.38202828972135, "enthalpy_of_reaction_abs_error": 26.650470973632764 }, "007897": { "activation_energy_pred": 106.13707302819239, "activation_energy_ref": 115.29797032935312, "activation_energy_abs_error": 9.16089730116073, "enthalpy_of_reaction_pred": 20.223019643395673, "enthalpy_of_reaction_ref": 18.65691628368222, "enthalpy_of_reaction_abs_error": 1.566103359713452 }, "006179": { "activation_energy_pred": 91.17248889341136, "activation_energy_ref": 92.73386011060211, "activation_energy_abs_error": 1.5613712171907537, "enthalpy_of_reaction_pred": 71.2422301134502, "enthalpy_of_reaction_ref": 72.44760505776503, "enthalpy_of_reaction_abs_error": 1.2053749443148263 }, "005398": { "activation_energy_pred": 102.00464084048872, "activation_energy_ref": 82.95344007504173, "activation_energy_abs_error": 19.051200765446993, "enthalpy_of_reaction_pred": 64.15966922498774, "enthalpy_of_reaction_ref": 66.99805470160209, "enthalpy_of_reaction_abs_error": 2.8383854766143486 }, "001738": { "activation_energy_pred": 85.10333099376294, "activation_energy_ref": 69.11117746689706, "activation_energy_abs_error": 15.992153526865877, "enthalpy_of_reaction_pred": -7.9721035119728185, "enthalpy_of_reaction_ref": -5.843757754715625, "enthalpy_of_reaction_abs_error": 2.1283457572571933 }, "008487": { "activation_energy_pred": 62.921065572008956, "activation_energy_ref": 59.334034599451115, "activation_energy_abs_error": 3.587030972557841, "enthalpy_of_reaction_pred": 8.37746470750426, "enthalpy_of_reaction_ref": 11.547948747785995, "enthalpy_of_reaction_abs_error": 3.1704840402817354 }, "009555": { "activation_energy_pred": 94.44915855725412, "activation_energy_ref": 85.34711089523626, "activation_energy_abs_error": 9.102047662017867, "enthalpy_of_reaction_pred": 73.10013559294748, "enthalpy_of_reaction_ref": 64.01953559750109, "enthalpy_of_reaction_abs_error": 9.080599995446391 }, "003853": { "activation_energy_pred": 68.50604204364936, "activation_energy_ref": 66.30409576470265, "activation_energy_abs_error": 2.201946278946707, "enthalpy_of_reaction_pred": 68.28084137948463, "enthalpy_of_reaction_ref": 56.88480628866819, "enthalpy_of_reaction_abs_error": 11.39603509081644 }, "010478": { "activation_energy_pred": 130.66142535745166, "activation_energy_ref": 110.34837444865843, "activation_energy_abs_error": 20.31305090879323, "enthalpy_of_reaction_pred": 73.34785632355488, "enthalpy_of_reaction_ref": 74.83687314618146, "enthalpy_of_reaction_abs_error": 1.4890168226265814 }, "002981": { "activation_energy_pred": 93.93119702965487, "activation_energy_ref": 70.15638343853061, "activation_energy_abs_error": 23.774813591124257, "enthalpy_of_reaction_pred": -11.057352611242095, "enthalpy_of_reaction_ref": -8.254051174793858, "enthalpy_of_reaction_abs_error": 2.803301436448237 }, "009767": { "activation_energy_pred": 82.10816216017702, "activation_energy_ref": 68.96885939018102, "activation_energy_abs_error": 13.139302769995993, "enthalpy_of_reaction_pred": -4.976934678386897, "enthalpy_of_reaction_ref": -4.911606333072996, "enthalpy_of_reaction_abs_error": 0.06532834531390108 }, "011798": { "activation_energy_pred": 112.48773175806855, "activation_energy_ref": 88.87251571833622, "activation_energy_abs_error": 23.61521603973233, "enthalpy_of_reaction_pred": 32.29377524345182, "enthalpy_of_reaction_ref": 28.968931013485417, "enthalpy_of_reaction_abs_error": 3.324844229966402 }, "004078": { "activation_energy_pred": 124.88502832120867, "activation_energy_ref": 93.44482285931008, "activation_energy_abs_error": 31.440205461898586, "enthalpy_of_reaction_pred": 72.2894132018846, "enthalpy_of_reaction_ref": 36.530208491225494, "enthalpy_of_reaction_abs_error": 35.759204710659105 }, "005996": { "activation_energy_pred": 87.9521193956607, "activation_energy_ref": 93.46185867421445, "activation_energy_abs_error": 5.509739278553752, "enthalpy_of_reaction_pred": -8.354944641090697, "enthalpy_of_reaction_ref": -6.668602550169453, "enthalpy_of_reaction_abs_error": 1.6863420909212437 }, "004844": { "activation_energy_pred": 100.00035492927418, "activation_energy_ref": 71.81650568783516, "activation_energy_abs_error": 28.18384924143902, "enthalpy_of_reaction_pred": 9.571028227655916, "enthalpy_of_reaction_ref": 12.45471433736384, "enthalpy_of_reaction_abs_error": 2.8836861097079236 }, "008473": { "activation_energy_pred": 96.02556320649455, "activation_energy_ref": 79.07115782587789, "activation_energy_abs_error": 16.954405380616663, "enthalpy_of_reaction_pred": 69.87976609516772, "enthalpy_of_reaction_ref": 64.09319020961993, "enthalpy_of_reaction_abs_error": 5.786575885547791 }, "002149": { "activation_energy_pred": 81.45508023403818, "activation_energy_ref": 63.7022961237526, "activation_energy_abs_error": 17.752784110285575, "enthalpy_of_reaction_pred": 45.52431426406838, "enthalpy_of_reaction_ref": 12.640535636339337, "enthalpy_of_reaction_abs_error": 32.88377862772904 }, "002975": { "activation_energy_pred": 137.95792687690118, "activation_energy_ref": 117.34212817449588, "activation_energy_abs_error": 20.6157987024053, "enthalpy_of_reaction_pred": 112.78049262153218, "enthalpy_of_reaction_ref": 83.8403364563128, "enthalpy_of_reaction_abs_error": 28.940156165219378 }, "008641": { "activation_energy_pred": 125.81961107757525, "activation_energy_ref": 144.33445392758586, "activation_energy_abs_error": 18.51484285001061, "enthalpy_of_reaction_pred": 113.45609461405547, "enthalpy_of_reaction_ref": 107.95421963042463, "enthalpy_of_reaction_abs_error": 5.501874983630842 }, "009793": { "activation_energy_pred": 84.4502490676241, "activation_energy_ref": 76.53225941862911, "activation_energy_abs_error": 7.91798964899499, "enthalpy_of_reaction_pred": 61.840102383925114, "enthalpy_of_reaction_ref": 58.00921575020766, "enthalpy_of_reaction_abs_error": 3.830886633717455 }, "007609": { "activation_energy_pred": 117.08182530736667, "activation_energy_ref": 126.0680217150366, "activation_energy_abs_error": 8.986196407669922, "enthalpy_of_reaction_pred": 50.039587580860825, "enthalpy_of_reaction_ref": 45.41894230313483, "enthalpy_of_reaction_abs_error": 4.620645277725998 }, "005962": { "activation_energy_pred": 121.25929762792657, "activation_energy_ref": 99.5893057960784, "activation_energy_abs_error": 21.669991831848165, "enthalpy_of_reaction_pred": 85.18215122623951, "enthalpy_of_reaction_ref": 78.19897327813669, "enthalpy_of_reaction_abs_error": 6.983177948102821 }, "008225": { "activation_energy_pred": 101.74566007667454, "activation_energy_ref": 100.65465739392675, "activation_energy_abs_error": 1.091002682747785, "enthalpy_of_reaction_pred": 26.48359810761758, "enthalpy_of_reaction_ref": 21.10144417214906, "enthalpy_of_reaction_abs_error": 5.382153935468523 }, "011308": { "activation_energy_pred": 106.45235395806958, "activation_energy_ref": 92.52207811814151, "activation_energy_abs_error": 13.930275839928072, "enthalpy_of_reaction_pred": 86.00413365050917, "enthalpy_of_reaction_ref": 60.45698058337439, "enthalpy_of_reaction_abs_error": 25.547153067134786 }, "000874": { "activation_energy_pred": 128.72469964550692, "activation_energy_ref": 100.74175457621459, "activation_energy_abs_error": 27.982945069292327, "enthalpy_of_reaction_pred": 55.30928312271135, "enthalpy_of_reaction_ref": 56.2506445471372, "enthalpy_of_reaction_abs_error": 0.9413614244258497 }, "000048": { "activation_energy_pred": 77.53658867729246, "activation_energy_ref": 47.62728216033429, "activation_energy_abs_error": 29.909306516958168, "enthalpy_of_reaction_pred": 3.8734514238894917, "enthalpy_of_reaction_ref": 4.254601741471561, "enthalpy_of_reaction_abs_error": 0.38115031758206896 }, "005708": { "activation_energy_pred": 87.13013697136194, "activation_energy_ref": 72.42587064040708, "activation_energy_abs_error": 14.704266330954852, "enthalpy_of_reaction_pred": 19.502377518016146, "enthalpy_of_reaction_ref": 18.135865630727494, "enthalpy_of_reaction_abs_error": 1.3665118872886524 }, "011906": { "activation_energy_pred": 111.9697702304693, "activation_energy_ref": 112.31097005860647, "activation_energy_abs_error": 0.341199828137178, "enthalpy_of_reaction_pred": 93.70599636543193, "enthalpy_of_reaction_ref": 85.64115674118511, "enthalpy_of_reaction_abs_error": 8.064839624246815 }, "008017": { "activation_energy_pred": 106.42983389162691, "activation_energy_ref": 91.33246396132745, "activation_energy_abs_error": 15.097369930299465, "enthalpy_of_reaction_pred": 80.44167724522413, "enthalpy_of_reaction_ref": 86.1108038907114, "enthalpy_of_reaction_abs_error": 5.6691266454872675 }, "007863": { "activation_energy_pred": 101.72314001026098, "activation_energy_ref": 70.29674167773919, "activation_energy_abs_error": 31.426398332521785, "enthalpy_of_reaction_pred": -7.476662050787127, "enthalpy_of_reaction_ref": -7.560748738236725, "enthalpy_of_reaction_abs_error": 0.08408668744959868 }, "004627": { "activation_energy_pred": 96.11564347217791, "activation_energy_ref": 67.90911327154026, "activation_energy_abs_error": 28.206530200637644, "enthalpy_of_reaction_pred": 78.39235120118246, "enthalpy_of_reaction_ref": 33.00107281070086, "enthalpy_of_reaction_abs_error": 45.3912783904816 }, "001355": { "activation_energy_pred": 113.5011347468826, "activation_energy_ref": 98.65398061994347, "activation_energy_abs_error": 14.847154126939131, "enthalpy_of_reaction_pred": 27.30558053185814, "enthalpy_of_reaction_ref": 27.295671979372855, "enthalpy_of_reaction_abs_error": 0.009908552485285327 }, "000287": { "activation_energy_pred": 90.67704743222566, "activation_energy_ref": 68.81979219827917, "activation_energy_abs_error": 21.85725523394649, "enthalpy_of_reaction_pred": 14.615523105312604, "enthalpy_of_reaction_ref": 17.214190102909924, "enthalpy_of_reaction_abs_error": 2.59866699759732 }, "010829": { "activation_energy_pred": 103.7949861207453, "activation_energy_ref": 95.07395605646889, "activation_energy_abs_error": 8.72103006427642, "enthalpy_of_reaction_pred": 13.872360913519515, "enthalpy_of_reaction_ref": 15.391330368292984, "enthalpy_of_reaction_abs_error": 1.518969454773469 }, "003402": { "activation_energy_pred": 96.55478476732969, "activation_energy_ref": 82.2589599287603, "activation_energy_abs_error": 14.295824838569388, "enthalpy_of_reaction_pred": 38.588133807323175, "enthalpy_of_reaction_ref": 43.193228027026635, "enthalpy_of_reaction_abs_error": 4.60509421970346 }, "009138": { "activation_energy_pred": 91.09366866096389, "activation_energy_ref": 92.53183469784562, "activation_energy_abs_error": 1.4381660368817393, "enthalpy_of_reaction_pred": -19.164576521754498, "enthalpy_of_reaction_ref": -16.831094076973386, "enthalpy_of_reaction_abs_error": 2.3334824447811116 }, "010015": { "activation_energy_pred": 90.14782587139052, "activation_energy_ref": 84.47874580931966, "activation_energy_abs_error": 5.6690800620708615, "enthalpy_of_reaction_pred": -2.3420869074761868, "enthalpy_of_reaction_ref": -2.232894239219604, "enthalpy_of_reaction_abs_error": 0.10919266825658269 }, "006170": { "activation_energy_pred": 116.65394404545077, "activation_energy_ref": 111.34169524058234, "activation_energy_abs_error": 5.312248804868432, "enthalpy_of_reaction_pred": 91.07114859455032, "enthalpy_of_reaction_ref": 77.86034100319375, "enthalpy_of_reaction_abs_error": 13.21080759135657 }, "009904": { "activation_energy_pred": 85.41861192364013, "activation_energy_ref": 81.66468118192279, "activation_energy_abs_error": 3.7539307417173404, "enthalpy_of_reaction_pred": 76.79342648552847, "enthalpy_of_reaction_ref": 69.70338204398286, "enthalpy_of_reaction_abs_error": 7.090044441545615 }, "003630": { "activation_energy_pred": 99.54995360094472, "activation_energy_ref": 80.88287600467447, "activation_energy_abs_error": 18.667077596270246, "enthalpy_of_reaction_pred": 73.34785632355488, "enthalpy_of_reaction_ref": 76.14484280184843, "enthalpy_of_reaction_abs_error": 2.7969864782935474 }, "007290": { "activation_energy_pred": 98.95317184086889, "activation_energy_ref": 112.61193250195356, "activation_energy_abs_error": 13.65876066108467, "enthalpy_of_reaction_pred": 73.0325753937068, "enthalpy_of_reaction_ref": 73.19430478350841, "enthalpy_of_reaction_abs_error": 0.16172938980162144 }, "010227": { "activation_energy_pred": 153.31661217397777, "activation_energy_ref": 106.55600645998493, "activation_energy_abs_error": 46.760605713992845, "enthalpy_of_reaction_pred": 120.43731520365691, "enthalpy_of_reaction_ref": 74.52618430630537, "enthalpy_of_reaction_abs_error": 45.91113089735154 }, "006342": { "activation_energy_pred": 110.28076524913195, "activation_energy_ref": 110.96876411474659, "activation_energy_abs_error": 0.6879988656146452, "enthalpy_of_reaction_pred": 61.86262245036778, "enthalpy_of_reaction_ref": 57.54681426411844, "enthalpy_of_reaction_abs_error": 4.315808186249342 }, "000889": { "activation_energy_pred": 124.11934606300201, "activation_energy_ref": 95.76049833360594, "activation_energy_abs_error": 28.358847729396075, "enthalpy_of_reaction_pred": 87.50171806727303, "enthalpy_of_reaction_ref": 76.12097460139194, "enthalpy_of_reaction_abs_error": 11.380743465881096 }, "004415": { "activation_energy_pred": 73.11139562615426, "activation_energy_ref": 72.29033863914083, "activation_energy_abs_error": 0.821056987013435, "enthalpy_of_reaction_pred": 49.63422638535849, "enthalpy_of_reaction_ref": 53.63321759909741, "enthalpy_of_reaction_abs_error": 3.9989912137389183 }, "001167": { "activation_energy_pred": 127.95901738727116, "activation_energy_ref": 90.98767920720275, "activation_energy_abs_error": 36.971338180068415, "enthalpy_of_reaction_pred": 110.84376690955833, "enthalpy_of_reaction_ref": 88.64904711541021, "enthalpy_of_reaction_abs_error": 22.194719794148114 }, "002386": { "activation_energy_pred": 107.06039575132309, "activation_energy_ref": 83.17262140795356, "activation_energy_abs_error": 23.88777434336953, "enthalpy_of_reaction_pred": 81.623980732169, "enthalpy_of_reaction_ref": 48.66320249810815, "enthalpy_of_reaction_abs_error": 32.960778234060854 }, "003254": { "activation_energy_pred": 94.84325971954968, "activation_energy_ref": 87.9319048417965, "activation_energy_abs_error": 6.911354877753183, "enthalpy_of_reaction_pred": 106.8689751867787, "enthalpy_of_reaction_ref": 71.32102303300053, "enthalpy_of_reaction_abs_error": 35.54795215377817 }, "011791": { "activation_energy_pred": 79.27063379148603, "activation_energy_ref": 99.84986497668433, "activation_energy_abs_error": 20.579231185198296, "enthalpy_of_reaction_pred": 69.24920423544245, "enthalpy_of_reaction_ref": 71.96585500796209, "enthalpy_of_reaction_abs_error": 2.7166507725196425 }, "006726": { "activation_energy_pred": 110.46092578046955, "activation_energy_ref": 161.68335619065329, "activation_energy_abs_error": 51.22243041018373, "enthalpy_of_reaction_pred": 34.027820357645396, "enthalpy_of_reaction_ref": 34.94692251519882, "enthalpy_of_reaction_abs_error": 0.9191021575534251 }, "010643": { "activation_energy_pred": 133.67911425745115, "activation_energy_ref": 117.37564301496604, "activation_energy_abs_error": 16.303471242485102, "enthalpy_of_reaction_pred": 10.111509821697837, "enthalpy_of_reaction_ref": 11.79277664294932, "enthalpy_of_reaction_abs_error": 1.6812668212514836 }, "004071": { "activation_energy_pred": 88.52638108929386, "activation_energy_ref": 74.54024792261771, "activation_energy_abs_error": 13.986133166676154, "enthalpy_of_reaction_pred": 27.924882358376635, "enthalpy_of_reaction_ref": 31.389058698929148, "enthalpy_of_reaction_abs_error": 3.4641763405525126 }, "001503": { "activation_energy_pred": 86.82611607474973, "activation_energy_ref": 86.18892091076123, "activation_energy_abs_error": 0.6371951639885083, "enthalpy_of_reaction_pred": 64.77897105147713, "enthalpy_of_reaction_ref": 63.343049912306014, "enthalpy_of_reaction_abs_error": 1.4359211391711142 }, "004243": { "activation_energy_pred": 61.00685992647777, "activation_energy_ref": 63.92045091392356, "activation_energy_abs_error": 2.9135909874457866, "enthalpy_of_reaction_pred": 1.2386036530078854, "enthalpy_of_reaction_ref": 0.9554867411206942, "enthalpy_of_reaction_abs_error": 0.28311691188719124 }, "005391": { "activation_energy_pred": 69.654565431003, "activation_energy_ref": 56.379725814040285, "activation_energy_abs_error": 13.274839616962709, "enthalpy_of_reaction_pred": 34.410661486763274, "enthalpy_of_reaction_ref": 36.58286180527648, "enthalpy_of_reaction_abs_error": 2.1722003185132053 }, "001731": { "activation_energy_pred": 113.72633541110554, "activation_energy_ref": 119.96704275350203, "activation_energy_abs_error": 6.24070734239649, "enthalpy_of_reaction_pred": 88.70654162066057, "enthalpy_of_reaction_ref": 96.22351415146841, "enthalpy_of_reaction_abs_error": 7.516972530807834 }, "003066": { "activation_energy_pred": 113.55743491294561, "activation_energy_ref": 92.59196798733319, "activation_energy_abs_error": 20.965466925612418, "enthalpy_of_reaction_pred": 12.487376828794368, "enthalpy_of_reaction_ref": 13.839218622539192, "enthalpy_of_reaction_abs_error": 1.3518417937448248 }, "006514": { "activation_energy_pred": 112.12741069542244, "activation_energy_ref": 99.41652326504118, "activation_energy_abs_error": 12.710887430381263, "enthalpy_of_reaction_pred": 1.3286839186621364, "enthalpy_of_reaction_ref": 1.9120075550163165, "enthalpy_of_reaction_abs_error": 0.58332363635418 }, "002988": { "activation_energy_pred": 95.62020201099222, "activation_energy_ref": 78.62217343310476, "activation_energy_abs_error": 16.998028577887453, "enthalpy_of_reaction_pred": 74.02345831610728, "enthalpy_of_reaction_ref": 38.30337462289026, "enthalpy_of_reaction_abs_error": 35.72008369321702 }, "010471": { "activation_energy_pred": 123.50004423651262, "activation_energy_ref": 101.29027307487559, "activation_energy_abs_error": 22.209771161637036, "enthalpy_of_reaction_pred": 6.102937999297865, "enthalpy_of_reaction_ref": 2.5986492924857885, "enthalpy_of_reaction_abs_error": 3.5042887068120763 }, "002372": { "activation_energy_pred": 106.70007468867698, "activation_energy_ref": 90.87084541877266, "activation_energy_abs_error": 15.829229269904317, "enthalpy_of_reaction_pred": 81.47760030048084, "enthalpy_of_reaction_ref": 87.27159754253807, "enthalpy_of_reaction_abs_error": 5.79399724205723 }, "008648": { "activation_energy_pred": 122.35152084918809, "activation_energy_ref": 105.30578662455082, "activation_energy_abs_error": 17.045734224637272, "enthalpy_of_reaction_pred": 102.06094100655173, "enthalpy_of_reaction_ref": 99.06386119642411, "enthalpy_of_reaction_abs_error": 2.997079810127616 }, "011765": { "activation_energy_pred": 133.20619286267902, "activation_energy_ref": 121.65898261853727, "activation_energy_abs_error": 11.547210244141752, "enthalpy_of_reaction_pred": -16.304528086649952, "enthalpy_of_reaction_ref": -20.238937137968605, "enthalpy_of_reaction_abs_error": 3.934409051318653 }, "007600": { "activation_energy_pred": 106.63251448940719, "activation_energy_ref": 81.71664749857155, "activation_energy_abs_error": 24.91586699083564, "enthalpy_of_reaction_pred": 73.41541652279557, "enthalpy_of_reaction_ref": 50.95805984432809, "enthalpy_of_reaction_abs_error": 22.457356678467477 }, "004085": { "activation_energy_pred": 115.23517986107618, "activation_energy_ref": 93.40542273322353, "activation_energy_abs_error": 21.829757127852645, "enthalpy_of_reaction_pred": 53.35003734432394, "enthalpy_of_reaction_ref": 54.24180513023748, "enthalpy_of_reaction_abs_error": 0.8917677859135438 }, "005157": { "activation_energy_pred": 112.10489062900888, "activation_energy_ref": 103.32812055939576, "activation_energy_abs_error": 8.776770069613121, "enthalpy_of_reaction_pred": 24.028910868044477, "enthalpy_of_reaction_ref": 25.09509447682649, "enthalpy_of_reaction_abs_error": 1.066183608782012 }, "000425": { "activation_energy_pred": 131.90002901045955, "activation_energy_ref": 106.52960017201258, "activation_energy_abs_error": 25.37042883844697, "enthalpy_of_reaction_pred": 75.71246329744463, "enthalpy_of_reaction_ref": 63.93058067350648, "enthalpy_of_reaction_abs_error": 11.781882623938145 }, "005365": { "activation_energy_pred": 88.16606002661865, "activation_energy_ref": 84.12129377294332, "activation_energy_abs_error": 4.044766253675334, "enthalpy_of_reaction_pred": 30.694850527768722, "enthalpy_of_reaction_ref": 33.14923325148993, "enthalpy_of_reaction_abs_error": 2.45438272372121 }, "000617": { "activation_energy_pred": 100.72099705468281, "activation_energy_ref": 85.0679581076256, "activation_energy_abs_error": 15.653038947057212, "enthalpy_of_reaction_pred": 35.60422500691493, "enthalpy_of_reaction_ref": 35.88504355974146, "enthalpy_of_reaction_abs_error": 0.28081855282653123 }, "002140": { "activation_energy_pred": 133.9493550545012, "activation_energy_ref": 110.86573396547465, "activation_energy_abs_error": 23.083621089026565, "enthalpy_of_reaction_pred": 89.16820298222592, "enthalpy_of_reaction_ref": 69.87953693640884, "enthalpy_of_reaction_abs_error": 19.28866604581708 }, "003092": { "activation_energy_pred": 87.17517710421816, "activation_energy_ref": 82.45162879911368, "activation_energy_abs_error": 4.723548305104487, "enthalpy_of_reaction_pred": 76.11782449297607, "enthalpy_of_reaction_ref": 59.53185249856324, "enthalpy_of_reaction_abs_error": 16.58597199441283 }, "011557": { "activation_energy_pred": 108.32151947077364, "activation_energy_ref": 87.81190112663899, "activation_energy_abs_error": 20.50961834413465, "enthalpy_of_reaction_pred": 88.77410181990126, "enthalpy_of_reaction_ref": 67.00440710529801, "enthalpy_of_reaction_abs_error": 21.769694714603247 }, "010485": { "activation_energy_pred": 106.7451148215041, "activation_energy_ref": 92.31329913495574, "activation_energy_abs_error": 14.431815686548362, "enthalpy_of_reaction_pred": 14.457882640388561, "enthalpy_of_reaction_ref": 15.806980517751072, "enthalpy_of_reaction_abs_error": 1.3490978773625102 }, "007432": { "activation_energy_pred": 94.62931908859173, "activation_energy_ref": 81.94502818278852, "activation_energy_abs_error": 12.68429090580321, "enthalpy_of_reaction_pred": 55.56826388652553, "enthalpy_of_reaction_ref": 67.77319579120376, "enthalpy_of_reaction_abs_error": 12.204931904678233 }, "005701": { "activation_energy_pred": 107.28559641551692, "activation_energy_ref": 87.54906145116547, "activation_energy_abs_error": 19.73653496435145, "enthalpy_of_reaction_pred": 76.12908452618285, "enthalpy_of_reaction_ref": 53.238467718678294, "enthalpy_of_reaction_abs_error": 22.890616807504557 }, "000273": { "activation_energy_pred": 78.6175518653763, "activation_energy_ref": 76.22025180485798, "activation_energy_abs_error": 2.397300060518319, "enthalpy_of_reaction_pred": 12.55493702806416, "enthalpy_of_reaction_ref": 14.410635066538816, "enthalpy_of_reaction_abs_error": 1.8556980384746566 }, "002524": { "activation_energy_pred": 78.32479100194178, "activation_energy_ref": 65.69233780479408, "activation_energy_abs_error": 12.632453197147697, "enthalpy_of_reaction_pred": 9.706148626166396, "enthalpy_of_reaction_ref": 8.842289452906698, "enthalpy_of_reaction_abs_error": 0.8638591732596979 }, "008822": { "activation_energy_pred": 116.24858284989023, "activation_energy_ref": 88.48859263502527, "activation_energy_abs_error": 27.759990214864956, "enthalpy_of_reaction_pred": 76.99610708325054, "enthalpy_of_reaction_ref": 49.58313976204954, "enthalpy_of_reaction_abs_error": 27.412967321200995 }, "007056": { "activation_energy_pred": 123.18476330666454, "activation_energy_ref": 125.52288398632663, "activation_energy_abs_error": 2.3381206796620972, "enthalpy_of_reaction_pred": 47.584900341316825, "enthalpy_of_reaction_ref": 49.77018344934913, "enthalpy_of_reaction_abs_error": 2.1852831080323085 }, "006184": { "activation_energy_pred": 84.46150910085998, "activation_energy_ref": 53.58431547382497, "activation_energy_abs_error": 30.877193627035012, "enthalpy_of_reaction_pred": 68.1119408813538, "enthalpy_of_reaction_ref": 33.794236975809326, "enthalpy_of_reaction_abs_error": 34.31770390554448 }, "011133": { "activation_energy_pred": 94.11135756099247, "activation_energy_ref": 90.8620754093863, "activation_energy_abs_error": 3.2492821516061667, "enthalpy_of_reaction_pred": 0.11260033209691755, "enthalpy_of_reaction_ref": 0.8987600749533158, "enthalpy_of_reaction_abs_error": 0.7861597428563982 }, "002716": { "activation_energy_pred": 125.77457094474812, "activation_energy_ref": 112.27260714277509, "activation_energy_abs_error": 13.501963801973034, "enthalpy_of_reaction_pred": 17.137770544126397, "enthalpy_of_reaction_ref": 16.317937681189505, "enthalpy_of_reaction_abs_error": 0.8198328629368916 }, "007264": { "activation_energy_pred": 97.12904646099196, "activation_energy_ref": 90.66620235028677, "activation_energy_abs_error": 6.462844110705191, "enthalpy_of_reaction_pred": 53.14735674657277, "enthalpy_of_reaction_ref": 47.42865458573215, "enthalpy_of_reaction_abs_error": 5.718702160840621 }, "011301": { "activation_energy_pred": 74.51889977729297, "activation_energy_ref": 49.28057867556345, "activation_energy_abs_error": 25.238321101729525, "enthalpy_of_reaction_pred": -0.4504013283585664, "enthalpy_of_reaction_ref": -1.522858196432935, "enthalpy_of_reaction_abs_error": 1.0724568680743687 }, "005533": { "activation_energy_pred": 112.79175265470985, "activation_energy_ref": 85.68346386766643, "activation_energy_abs_error": 27.10828878704342, "enthalpy_of_reaction_pred": 41.89858357075718, "enthalpy_of_reaction_ref": 35.218236768530915, "enthalpy_of_reaction_abs_error": 6.680346802226268 }, "001193": { "activation_energy_pred": 116.66520407862845, "activation_energy_ref": 70.95267837375286, "activation_energy_abs_error": 45.71252570487559, "enthalpy_of_reaction_pred": 1.4300242175231688, "enthalpy_of_reaction_ref": 3.8568326620734297, "enthalpy_of_reaction_abs_error": 2.426808444550261 }, "000041": { "activation_energy_pred": 94.53923882290837, "activation_energy_ref": 74.06756061533815, "activation_energy_abs_error": 20.47167820757022, "enthalpy_of_reaction_pred": 64.8577912839246, "enthalpy_of_reaction_ref": 23.532496169616934, "enthalpy_of_reaction_abs_error": 41.325295114307664 }, "009563": { "activation_energy_pred": 111.32794833756634, "activation_energy_ref": 83.43435177218635, "activation_energy_abs_error": 27.893596565379994, "enthalpy_of_reaction_pred": 98.4577303796541, "enthalpy_of_reaction_ref": 81.49147501925472, "enthalpy_of_reaction_abs_error": 16.966255360399373 }, "003059": { "activation_energy_pred": 95.47382157924585, "activation_energy_ref": 102.04473797904211, "activation_energy_abs_error": 6.5709163997962605, "enthalpy_of_reaction_pred": 52.64065525215119, "enthalpy_of_reaction_ref": 54.29059317425708, "enthalpy_of_reaction_abs_error": 1.6499379221058916 }, "003865": { "activation_energy_pred": 93.63843616619124, "activation_energy_ref": 53.410143385786796, "activation_energy_abs_error": 40.228292780404445, "enthalpy_of_reaction_pred": 39.545236630074214, "enthalpy_of_reaction_ref": 39.20029797765892, "enthalpy_of_reaction_abs_error": 0.3449386524152942 }, "004872": { "activation_energy_pred": 109.98800438569742, "activation_energy_ref": 100.01231763546821, "activation_energy_abs_error": 9.975686750229215, "enthalpy_of_reaction_pred": 19.772618315037107, "enthalpy_of_reaction_ref": 19.642228360724403, "enthalpy_of_reaction_abs_error": 0.1303899543127045 }, "009751": { "activation_energy_pred": 86.09421391613432, "activation_energy_ref": 74.8191681552853, "activation_energy_abs_error": 11.275045760849025, "enthalpy_of_reaction_pred": 23.17314834415447, "enthalpy_of_reaction_ref": 24.072738132352242, "enthalpy_of_reaction_abs_error": 0.8995897881977726 }, "008683": { "activation_energy_pred": 109.35744252600125, "activation_energy_ref": 71.072877495375, "activation_energy_abs_error": 38.284565030626254, "enthalpy_of_reaction_pred": 101.0925781505648, "enthalpy_of_reaction_ref": 58.360017002240056, "enthalpy_of_reaction_abs_error": 42.73256114832475 }, "006719": { "activation_energy_pred": 124.94132848724257, "activation_energy_ref": 117.06481279723812, "activation_energy_abs_error": 7.876515690004453, "enthalpy_of_reaction_pred": 72.62721419814625, "enthalpy_of_reaction_ref": 63.920638852985576, "enthalpy_of_reaction_abs_error": 8.706575345160672 }, "001964": { "activation_energy_pred": 89.53978407810791, "activation_energy_ref": 50.17213111426099, "activation_energy_abs_error": 39.36765296384692, "enthalpy_of_reaction_pred": -7.76942291422165, "enthalpy_of_reaction_ref": -8.2918058456562, "enthalpy_of_reaction_abs_error": 0.5223829314345494 }, "001158": { "activation_energy_pred": 95.73280234307458, "activation_energy_ref": 73.24380279176694, "activation_energy_abs_error": 22.488999551307643, "enthalpy_of_reaction_pred": 8.58014530526998, "enthalpy_of_reaction_ref": 11.825935183660476, "enthalpy_of_reaction_abs_error": 3.2457898783904966 }, "009335": { "activation_energy_pred": 163.247961464338, "activation_energy_ref": 151.99167101155035, "activation_energy_abs_error": 11.256290452787653, "enthalpy_of_reaction_pred": 107.600877345365, "enthalpy_of_reaction_ref": 95.36567503464175, "enthalpy_of_reaction_abs_error": 12.235202310723253 }, "010218": { "activation_energy_pred": 119.62659281259403, "activation_energy_ref": 130.16755175220896, "activation_energy_abs_error": 10.540958939614939, "enthalpy_of_reaction_pred": 74.63150010936079, "enthalpy_of_reaction_ref": 45.91630660780356, "enthalpy_of_reaction_abs_error": 28.715193501557223 }, "010816": { "activation_energy_pred": 112.72419245549827, "activation_energy_ref": 107.1378976055421, "activation_energy_abs_error": 5.586294849956175, "enthalpy_of_reaction_pred": 82.58108355494915, "enthalpy_of_reaction_ref": 67.46132999460679, "enthalpy_of_reaction_abs_error": 15.11975356034236 }, "006973": { "activation_energy_pred": 131.04426648654044, "activation_energy_ref": 108.93774744702387, "activation_energy_abs_error": 22.10651903951657, "enthalpy_of_reaction_pred": 12.250916131393751, "enthalpy_of_reaction_ref": 11.956013876799261, "enthalpy_of_reaction_abs_error": 0.29490225459448993 }, "009107": { "activation_energy_pred": 116.36118318198714, "activation_energy_ref": 102.47682128328597, "activation_energy_abs_error": 13.884361898701172, "enthalpy_of_reaction_pred": 73.05509546012036, "enthalpy_of_reaction_ref": 63.388190243946156, "enthalpy_of_reaction_abs_error": 9.6669052161742 }, "004618": { "activation_energy_pred": 134.85015771118924, "activation_energy_ref": 95.07405426166952, "activation_energy_abs_error": 39.776103449519724, "enthalpy_of_reaction_pred": 65.24063241304248, "enthalpy_of_reaction_ref": 66.0738018041593, "enthalpy_of_reaction_abs_error": 0.8331693911168259 }, "001990": { "activation_energy_pred": 82.68242385381018, "activation_energy_ref": 67.4791247821122, "activation_energy_abs_error": 15.203299071697984, "enthalpy_of_reaction_pred": 8.208564209373435, "enthalpy_of_reaction_ref": 7.76688797751558, "enthalpy_of_reaction_abs_error": 0.4416762318578549 }, "000842": { "activation_energy_pred": 87.5805382997205, "activation_energy_ref": 84.22252096197917, "activation_energy_abs_error": 3.3580173377413303, "enthalpy_of_reaction_pred": 18.04983323405031, "enthalpy_of_reaction_ref": 17.423199005570496, "enthalpy_of_reaction_abs_error": 0.6266342284798156 }, "008213": { "activation_energy_pred": 69.67708549738745, "activation_energy_ref": 64.63899686341756, "activation_energy_abs_error": 5.038088633969892, "enthalpy_of_reaction_pred": -0.24772073060739785, "enthalpy_of_reaction_ref": 1.1833931536821183, "enthalpy_of_reaction_abs_error": 1.4311138842895161 }, "002729": { "activation_energy_pred": 63.743047996249516, "activation_energy_ref": 54.82337417511735, "activation_energy_abs_error": 8.919673821132164, "enthalpy_of_reaction_pred": 46.965598514827434, "enthalpy_of_reaction_ref": 51.42342210825882, "enthalpy_of_reaction_abs_error": 4.457823593431385 }, "006389": { "activation_energy_pred": 93.0529144393513, "activation_energy_ref": 72.61687309661647, "activation_energy_abs_error": 20.436041342734825, "enthalpy_of_reaction_pred": 47.5398602084897, "enthalpy_of_reaction_ref": 23.285457997902995, "enthalpy_of_reaction_abs_error": 24.254402210586704 }, "008021": { "activation_energy_pred": 90.86846799677005, "activation_energy_ref": 72.00522620597621, "activation_energy_abs_error": 18.863241790793836, "enthalpy_of_reaction_pred": -4.7742540806066245, "enthalpy_of_reaction_ref": -6.1609748891496565, "enthalpy_of_reaction_abs_error": 1.386720808543032 }, "007855": { "activation_energy_pred": 77.85186960714054, "activation_energy_ref": 62.93927337115747, "activation_energy_abs_error": 14.912596235983074, "enthalpy_of_reaction_pred": 41.797243271867046, "enthalpy_of_reaction_ref": 19.62297762578237, "enthalpy_of_reaction_abs_error": 22.174265646084677 }, "006987": { "activation_energy_pred": 104.85342924238648, "activation_energy_ref": 84.15891698049381, "activation_energy_abs_error": 20.69451226189267, "enthalpy_of_reaction_pred": 85.3735717907839, "enthalpy_of_reaction_ref": 78.71517271827906, "enthalpy_of_reaction_abs_error": 6.658399072504835 }, "011930": { "activation_energy_pred": 93.61591609977768, "activation_energy_ref": 71.99596052692505, "activation_energy_abs_error": 21.619955572852632, "enthalpy_of_reaction_pred": 55.48944365401985, "enthalpy_of_reaction_ref": 51.78818456703448, "enthalpy_of_reaction_abs_error": 3.701259086985374 }, "007069": { "activation_energy_pred": 128.40941871562973, "activation_energy_ref": 123.77877166779945, "activation_energy_abs_error": 4.63064704783028, "enthalpy_of_reaction_pred": 99.96657482965384, "enthalpy_of_reaction_ref": 95.08848948907689, "enthalpy_of_reaction_abs_error": 4.878085340576945 }, "009597": { "activation_energy_pred": 96.11564347217791, "activation_energy_ref": 87.56078715555486, "activation_energy_abs_error": 8.554856316623045, "enthalpy_of_reaction_pred": 105.05610984013765, "enthalpy_of_reaction_ref": 77.01920549760689, "enthalpy_of_reaction_abs_error": 28.03690434253076 }, "008445": { "activation_energy_pred": 69.18164403620176, "activation_energy_ref": 60.696603601420065, "activation_energy_abs_error": 8.485040434781695, "enthalpy_of_reaction_pred": -9.773708825436188, "enthalpy_of_reaction_ref": -8.900064624584047, "enthalpy_of_reaction_abs_error": 0.8736442008521408 }, "011568": { "activation_energy_pred": 94.80947961992933, "activation_energy_ref": 100.07485993366572, "activation_energy_abs_error": 5.265380313736387, "enthalpy_of_reaction_pred": 25.80799611506518, "enthalpy_of_reaction_ref": 26.54993428834132, "enthalpy_of_reaction_abs_error": 0.7419381732761394 }, "002943": { "activation_energy_pred": 97.02770616210182, "activation_energy_ref": 89.6167923163157, "activation_energy_abs_error": 7.410913845786126, "enthalpy_of_reaction_pred": 31.325412387493998, "enthalpy_of_reaction_ref": 33.77342462079832, "enthalpy_of_reaction_abs_error": 2.4480122333043255 }, "003891": { "activation_energy_pred": 61.88514251675224, "activation_energy_ref": 46.224063974572346, "activation_energy_abs_error": 15.661078542179894, "enthalpy_of_reaction_pred": 11.305073341849493, "enthalpy_of_reaction_ref": 12.802306694327854, "enthalpy_of_reaction_abs_error": 1.4972333524783608 }, "004288": { "activation_energy_pred": 83.11030511575518, "activation_energy_ref": 65.75880856320146, "activation_energy_abs_error": 17.351496552553726, "enthalpy_of_reaction_pred": -4.9656746451801155, "enthalpy_of_reaction_ref": -2.6338525098981336, "enthalpy_of_reaction_abs_error": 2.331822135281982 }, "000628": { "activation_energy_pred": 191.45434465294238, "activation_energy_ref": 139.146914055862, "activation_energy_abs_error": 52.30743059708038, "enthalpy_of_reaction_pred": 44.61225157411536, "enthalpy_of_reaction_ref": 48.9180533507315, "enthalpy_of_reaction_abs_error": 4.305801776616136 }, "005168": { "activation_energy_pred": 99.53869356770883, "activation_energy_ref": 89.40671313353232, "activation_energy_abs_error": 10.131980434176512, "enthalpy_of_reaction_pred": 72.60469413173269, "enthalpy_of_reaction_ref": 50.204351465479704, "enthalpy_of_reaction_abs_error": 22.400342666252982 }, "004886": { "activation_energy_pred": 86.69099567623925, "activation_energy_ref": 79.98273804446217, "activation_energy_abs_error": 6.708257631777087, "enthalpy_of_reaction_pred": 0.3152809298480861, "enthalpy_of_reaction_ref": -0.4880233872390818, "enthalpy_of_reaction_abs_error": 0.8033043170871679 }, "005954": { "activation_energy_pred": 113.18585381703451, "activation_energy_ref": 62.33182288717944, "activation_energy_abs_error": 50.85403092985507, "enthalpy_of_reaction_pred": 17.72329227096634, "enthalpy_of_reaction_ref": 18.45151706636534, "enthalpy_of_reaction_abs_error": 0.7282247953990009 }, "008677": { "activation_energy_pred": 123.27484357231879, "activation_energy_ref": 96.81820592505392, "activation_energy_abs_error": 26.45663764726487, "enthalpy_of_reaction_pred": 37.608510918100365, "enthalpy_of_reaction_ref": 38.907461342489114, "enthalpy_of_reaction_abs_error": 1.2989504243887495 }, "010688": { "activation_energy_pred": 170.76966364798136, "activation_energy_ref": 146.82257138352725, "activation_energy_abs_error": 23.947092264454113, "enthalpy_of_reaction_pred": 100.57461662293645, "enthalpy_of_reaction_ref": 91.64183923561359, "enthalpy_of_reaction_abs_error": 8.932777387322858 }, "002711": { "activation_energy_pred": 64.86905131716048, "activation_energy_ref": 56.61200565370382, "activation_energy_abs_error": 8.257045663456665, "enthalpy_of_reaction_pred": 48.17042206818587, "enthalpy_of_reaction_ref": 10.410210922767874, "enthalpy_of_reaction_abs_error": 37.760211145418 }, "007263": { "activation_energy_pred": 119.10863128499477, "activation_energy_ref": 114.97827936444082, "activation_energy_abs_error": 4.130351920553949, "enthalpy_of_reaction_pred": 64.40738995559514, "enthalpy_of_reaction_ref": 63.15154500922654, "enthalpy_of_reaction_abs_error": 1.2558449463685974 }, "011306": { "activation_energy_pred": 54.76880152866943, "activation_energy_ref": 53.84769411711022, "activation_energy_abs_error": 0.9211074115592055, "enthalpy_of_reaction_pred": 40.423519220377784, "enthalpy_of_reaction_ref": 42.85207692909171, "enthalpy_of_reaction_abs_error": 2.4285577087139245 }, "005534": { "activation_energy_pred": 79.07921322691254, "activation_energy_ref": 71.70722447769367, "activation_energy_abs_error": 7.371988749218872, "enthalpy_of_reaction_pred": 2.3983870735100936, "enthalpy_of_reaction_ref": 5.423449226043886, "enthalpy_of_reaction_abs_error": 3.025062152533792 }, "001194": { "activation_energy_pred": 72.7848546630994, "activation_energy_ref": 50.22556988184806, "activation_energy_abs_error": 22.559284781251336, "enthalpy_of_reaction_pred": -16.754929415037623, "enthalpy_of_reaction_ref": -14.804004614445148, "enthalpy_of_reaction_abs_error": 1.9509248005924746 }, "000046": { "activation_energy_pred": 86.4770550452522, "activation_energy_ref": 82.5728040743852, "activation_energy_abs_error": 3.904250970866997, "enthalpy_of_reaction_pred": 63.66422776377294, "enthalpy_of_reaction_ref": 43.89933611170272, "enthalpy_of_reaction_abs_error": 19.76489165207022 }, "005706": { "activation_energy_pred": 123.92792549845763, "activation_energy_ref": 74.00039809054579, "activation_energy_abs_error": 49.92752740791184, "enthalpy_of_reaction_pred": 91.97195125126746, "enthalpy_of_reaction_ref": 14.187486179667758, "enthalpy_of_reaction_abs_error": 77.7844650715997 }, "000274": { "activation_energy_pred": 83.98858770605875, "activation_energy_ref": 58.49899522267515, "activation_energy_abs_error": 25.489592483383603, "enthalpy_of_reaction_pred": 43.42994808717049, "enthalpy_of_reaction_ref": 8.76262486903579, "enthalpy_of_reaction_abs_error": 34.6673232181347 }, "008019": { "activation_energy_pred": 115.00997919691144, "activation_energy_ref": 87.38864280155394, "activation_energy_abs_error": 27.621336395357503, "enthalpy_of_reaction_pred": -0.9458427895733621, "enthalpy_of_reaction_ref": -1.2269935771182645, "enthalpy_of_reaction_abs_error": 0.2811507875449024 }, "011908": { "activation_energy_pred": 89.58482421093504, "activation_energy_ref": 78.82274120417424, "activation_energy_abs_error": 10.762083006760804, "enthalpy_of_reaction_pred": 56.41276637717965, "enthalpy_of_reaction_ref": 26.00355026309262, "enthalpy_of_reaction_abs_error": 30.40921611408703 }, "002523": { "activation_energy_pred": 34.86106281512184, "activation_energy_ref": 30.643882126925746, "activation_energy_abs_error": 4.217180688196095, "enthalpy_of_reaction_pred": -1.283643785835011, "enthalpy_of_reaction_ref": -1.6654184290673584, "enthalpy_of_reaction_abs_error": 0.38177464323234744 }, "007051": { "activation_energy_pred": 63.77682809589896, "activation_energy_ref": 62.941980509640416, "activation_energy_abs_error": 0.8348475862585474, "enthalpy_of_reaction_pred": 11.350113474705722, "enthalpy_of_reaction_ref": 12.448963275994174, "enthalpy_of_reaction_abs_error": 1.098849801288452 }, "008825": { "activation_energy_pred": 202.09507603544625, "activation_energy_ref": 163.76806476328056, "activation_energy_abs_error": 38.32701127216569, "enthalpy_of_reaction_pred": 134.35471625000355, "enthalpy_of_reaction_ref": 105.73419297445798, "enthalpy_of_reaction_abs_error": 28.620523275545565 }, "011134": { "activation_energy_pred": 89.29206334752962, "activation_energy_ref": 111.16450257305405, "activation_energy_abs_error": 21.87243922552443, "enthalpy_of_reaction_pred": 89.33710348035675, "enthalpy_of_reaction_ref": 90.52642468281556, "enthalpy_of_reaction_abs_error": 1.1893212024588138 }, "006183": { "activation_energy_pred": 88.35748059116304, "activation_energy_ref": 72.16273176844697, "activation_energy_abs_error": 16.194748822716065, "enthalpy_of_reaction_pred": -26.843919170292793, "enthalpy_of_reaction_ref": -25.386162853217684, "enthalpy_of_reaction_abs_error": 1.457756317075109 }, "005362": { "activation_energy_pred": 120.54991553575383, "activation_energy_ref": 103.9978069915378, "activation_energy_abs_error": 16.552108544216026, "enthalpy_of_reaction_pred": 77.85186960714054, "enthalpy_of_reaction_ref": 60.21536233637016, "enthalpy_of_reaction_abs_error": 17.63650727077038 }, "000610": { "activation_energy_pred": 81.81540129671339, "activation_energy_ref": 89.69397955562454, "activation_energy_abs_error": 7.878578258911148, "enthalpy_of_reaction_pred": -31.314152354287216, "enthalpy_of_reaction_ref": -27.886373734043445, "enthalpy_of_reaction_abs_error": 3.427778620243771 }, "002147": { "activation_energy_pred": 113.64751517862896, "activation_energy_ref": 92.16652938062907, "activation_energy_abs_error": 21.480985797999892, "enthalpy_of_reaction_pred": -8.704005670559127, "enthalpy_of_reaction_ref": -5.9066382805176545, "enthalpy_of_reaction_abs_error": 2.7973673900414724 }, "003095": { "activation_energy_pred": 82.04060196090722, "activation_energy_ref": 44.72700269165216, "activation_energy_abs_error": 37.313599269255064, "enthalpy_of_reaction_pred": 8.264864375436446, "enthalpy_of_reaction_ref": -5.2139396963466424, "enthalpy_of_reaction_abs_error": 13.478804071783088 }, "011550": { "activation_energy_pred": 81.9955618280801, "activation_energy_ref": 67.19676686445018, "activation_energy_abs_error": 14.798794963629916, "enthalpy_of_reaction_pred": 81.79288123032893, "enthalpy_of_reaction_ref": 59.990473930491135, "enthalpy_of_reaction_abs_error": 21.802407299837796 }, "007435": { "activation_energy_pred": 85.15963115982595, "activation_energy_ref": 63.58644005781389, "activation_energy_abs_error": 21.57319110201206, "enthalpy_of_reaction_pred": 58.67603305220837, "enthalpy_of_reaction_ref": 41.0444022330048, "enthalpy_of_reaction_abs_error": 17.631630819203565 }, "010482": { "activation_energy_pred": 94.47167862366769, "activation_energy_ref": 81.68250050503411, "activation_energy_abs_error": 12.789178118633572, "enthalpy_of_reaction_pred": 76.7709064190858, "enthalpy_of_reaction_ref": 76.92145540117053, "enthalpy_of_reaction_abs_error": 0.15054898208472878 }, "002375": { "activation_energy_pred": 113.9965762081265, "activation_energy_ref": 75.72770313321962, "activation_energy_abs_error": 38.26887307490688, "enthalpy_of_reaction_pred": 104.38050784761435, "enthalpy_of_reaction_ref": 70.54634021353559, "enthalpy_of_reaction_abs_error": 33.83416763407877 }, "011762": { "activation_energy_pred": 134.15203565225238, "activation_energy_ref": 112.34513939142926, "activation_energy_abs_error": 21.806896260823123, "enthalpy_of_reaction_pred": 126.02229167532641, "enthalpy_of_reaction_ref": 103.92847416247241, "enthalpy_of_reaction_abs_error": 22.093817512854002 }, "007607": { "activation_energy_pred": 113.14081368420739, "activation_energy_ref": 111.96956074051559, "activation_energy_abs_error": 1.1712529436917976, "enthalpy_of_reaction_pred": 46.50393715323298, "enthalpy_of_reaction_ref": 28.52268620149698, "enthalpy_of_reaction_abs_error": 17.981250951736 }, "004082": { "activation_energy_pred": 123.61264456858044, "activation_energy_ref": 118.17367822222877, "activation_energy_abs_error": 5.438966346351663, "enthalpy_of_reaction_pred": 84.31512866911362, "enthalpy_of_reaction_ref": 66.21214793433319, "enthalpy_of_reaction_abs_error": 18.10298073478043 }, "005150": { "activation_energy_pred": 75.50978269966436, "activation_energy_ref": 73.70383009588113, "activation_energy_abs_error": 1.8059526037832256, "enthalpy_of_reaction_pred": 12.070755600056145, "enthalpy_of_reaction_ref": 13.389525144069921, "enthalpy_of_reaction_abs_error": 1.3187695440137759 }, "000422": { "activation_energy_pred": 150.70428446950973, "activation_energy_ref": 122.6857942173956, "activation_energy_abs_error": 28.018490252114134, "enthalpy_of_reaction_pred": -0.09008026565425098, "enthalpy_of_reaction_ref": 0.9004314463818446, "enthalpy_of_reaction_abs_error": 0.9905117120360956 }, "004244": { "activation_energy_pred": 58.867453616752755, "activation_energy_ref": 82.3183966827055, "activation_energy_abs_error": 23.450943065952742, "enthalpy_of_reaction_pred": 30.94257125837612, "enthalpy_of_reaction_ref": 29.064667055703467, "enthalpy_of_reaction_abs_error": 1.877904202672653 }, "005396": { "activation_energy_pred": 90.33924643596401, "activation_energy_ref": 82.04560313859838, "activation_energy_abs_error": 8.293643297365634, "enthalpy_of_reaction_pred": 14.3115022086713, "enthalpy_of_reaction_ref": 14.548328461387428, "enthalpy_of_reaction_abs_error": 0.23682625271612778 }, "001736": { "activation_energy_pred": 117.99388799731969, "activation_energy_ref": 89.51846133437357, "activation_energy_abs_error": 28.47542666294612, "enthalpy_of_reaction_pred": 104.58318844536552, "enthalpy_of_reaction_ref": 88.6752673467854, "enthalpy_of_reaction_abs_error": 15.907921098580118 }, "003061": { "activation_energy_pred": 49.915727215557126, "activation_energy_ref": 56.23940817464609, "activation_energy_abs_error": 6.323680959088961, "enthalpy_of_reaction_pred": -18.17369359935401, "enthalpy_of_reaction_ref": -17.73645504936576, "enthalpy_of_reaction_abs_error": 0.4372385499882512 }, "008489": { "activation_energy_pred": 102.5113423349103, "activation_energy_ref": 83.20975076564355, "activation_energy_abs_error": 19.301591569266748, "enthalpy_of_reaction_pred": 31.370452520321123, "enthalpy_of_reaction_ref": 32.95086935631116, "enthalpy_of_reaction_abs_error": 1.580416835990036 }, "006513": { "activation_energy_pred": 116.58638384618098, "activation_energy_ref": 107.20495401852531, "activation_energy_abs_error": 9.381429827655666, "enthalpy_of_reaction_pred": 71.88405200638226, "enthalpy_of_reaction_ref": 39.11651988112135, "enthalpy_of_reaction_abs_error": 32.767532125260914 }, "010476": { "activation_energy_pred": 109.83036392077338, "activation_energy_ref": 96.05960949862492, "activation_energy_abs_error": 13.770754422148457, "enthalpy_of_reaction_pred": 13.894880979933077, "enthalpy_of_reaction_ref": 12.547674089466454, "enthalpy_of_reaction_abs_error": 1.347206890466623 }, "002381": { "activation_energy_pred": 82.88510445156135, "activation_energy_ref": 67.85119370999746, "activation_energy_abs_error": 15.033910741563886, "enthalpy_of_reaction_pred": -2.229486575408373, "enthalpy_of_reaction_ref": -3.598508858354762, "enthalpy_of_reaction_abs_error": 1.3690222829463892 }, "009769": { "activation_energy_pred": 72.82989479595562, "activation_energy_ref": 66.33889831736451, "activation_energy_abs_error": 6.490996478591114, "enthalpy_of_reaction_pred": 46.81921808311017, "enthalpy_of_reaction_ref": 39.25335503128008, "enthalpy_of_reaction_abs_error": 7.5658630518300924 }, "003253": { "activation_energy_pred": 84.8781303295691, "activation_energy_ref": 114.19650512340013, "activation_energy_abs_error": 29.318374793831026, "enthalpy_of_reaction_pred": 32.59779614009312, "enthalpy_of_reaction_ref": 33.85314806509996, "enthalpy_of_reaction_abs_error": 1.2553519250068348 }, "006721": { "activation_energy_pred": 85.77893298628624, "activation_energy_ref": 65.8456805323076, "activation_energy_abs_error": 19.93325245397864, "enthalpy_of_reaction_pred": 60.62401879733079, "enthalpy_of_reaction_ref": 36.00483379611978, "enthalpy_of_reaction_abs_error": 24.619185001211008 }, "011796": { "activation_energy_pred": 76.18538469221676, "activation_energy_ref": 59.33673791016918, "activation_energy_abs_error": 16.84864678204758, "enthalpy_of_reaction_pred": 41.95488373679109, "enthalpy_of_reaction_ref": 29.16610176215181, "enthalpy_of_reaction_abs_error": 12.788781974639278 }, "010644": { "activation_energy_pred": 126.56277326936834, "activation_energy_ref": 128.047846726462, "activation_energy_abs_error": 1.4850734570936766, "enthalpy_of_reaction_pred": 65.84867420632509, "enthalpy_of_reaction_ref": 47.719629337632796, "enthalpy_of_reaction_abs_error": 18.12904486869229 }, "004076": { "activation_energy_pred": 115.92204188683536, "activation_energy_ref": 102.4528588935791, "activation_energy_abs_error": 13.469182993256254, "enthalpy_of_reaction_pred": 84.18000827063224, "enthalpy_of_reaction_ref": 72.81412197020836, "enthalpy_of_reaction_abs_error": 11.365886300423881 }, "001504": { "activation_energy_pred": 98.91939174121944, "activation_energy_ref": 81.4118977219332, "activation_energy_abs_error": 17.50749401928624, "enthalpy_of_reaction_pred": -9.278267364221392, "enthalpy_of_reaction_ref": -6.1153939203650225, "enthalpy_of_reaction_abs_error": 3.1628734438563697 }, "005998": { "activation_energy_pred": 88.35748059116304, "activation_energy_ref": 74.33421046545845, "activation_energy_abs_error": 14.023270125704585, "enthalpy_of_reaction_pred": 26.9002193363267, "enthalpy_of_reaction_ref": 21.459476152813295, "enthalpy_of_reaction_abs_error": 5.440743183513405 }, "003637": { "activation_energy_pred": 83.44810611204593, "activation_energy_ref": 90.8311012291233, "activation_energy_abs_error": 7.382995117077371, "enthalpy_of_reaction_pred": -42.056224035681225, "enthalpy_of_reaction_ref": -39.75296600809088, "enthalpy_of_reaction_abs_error": 2.3032580275903456 }, "010220": { "activation_energy_pred": 95.05720035053673, "activation_energy_ref": 105.37765810583369, "activation_energy_abs_error": 10.320457755296957, "enthalpy_of_reaction_pred": 53.958079137606546, "enthalpy_of_reaction_ref": 89.81554470254923, "enthalpy_of_reaction_abs_error": 35.857465564942686 }, "007297": { "activation_energy_pred": 93.16551477141911, "activation_energy_ref": 108.48949140449986, "activation_energy_abs_error": 15.323976633080747, "enthalpy_of_reaction_pred": 110.28076524913195, "enthalpy_of_reaction_ref": 80.38478956211475, "enthalpy_of_reaction_abs_error": 29.8959756870172 }, "006345": { "activation_energy_pred": 95.259880948317, "activation_energy_ref": 88.14233197859721, "activation_energy_abs_error": 7.117548969719792, "enthalpy_of_reaction_pred": 9.84126902470598, "enthalpy_of_reaction_ref": 11.020157764898613, "enthalpy_of_reaction_abs_error": 1.1788887401926331 }, "004412": { "activation_energy_pred": 85.72263282028143, "activation_energy_ref": 97.98443945625331, "activation_energy_abs_error": 12.26180663597188, "enthalpy_of_reaction_pred": 15.279865064658225, "enthalpy_of_reaction_ref": 16.7606276521401, "enthalpy_of_reaction_abs_error": 1.4807625874818768 }, "001160": { "activation_energy_pred": 119.89683360964409, "activation_energy_ref": 86.46937032116693, "activation_energy_abs_error": 33.427463288477156, "enthalpy_of_reaction_pred": 96.22824380427483, "enthalpy_of_reaction_ref": 79.865995621396, "enthalpy_of_reaction_abs_error": 16.36224818287883 }, "004620": { "activation_energy_pred": 76.57948585454142, "activation_energy_ref": 76.59133673514589, "activation_energy_abs_error": 0.011850880604470149, "enthalpy_of_reaction_pred": 45.220293367427075, "enthalpy_of_reaction_ref": 54.860003094072454, "enthalpy_of_reaction_abs_error": 9.639709726645378 }, "001352": { "activation_energy_pred": 95.77784247588716, "activation_energy_ref": 76.34848712626263, "activation_energy_abs_error": 19.42935534962453, "enthalpy_of_reaction_pred": 77.68296910900972, "enthalpy_of_reaction_ref": 39.096773350960575, "enthalpy_of_reaction_abs_error": 38.58619575804914 }, "000280": { "activation_energy_pred": 111.76708963271813, "activation_energy_ref": 99.3802757463709, "activation_energy_abs_error": 12.386813886347227, "enthalpy_of_reaction_pred": 40.67123995095608, "enthalpy_of_reaction_ref": 41.34902506452636, "enthalpy_of_reaction_abs_error": 0.6777851135702804 }, "007899": { "activation_energy_pred": 87.60305836616317, "activation_energy_ref": 85.31175506749423, "activation_energy_abs_error": 2.291303298668936, "enthalpy_of_reaction_pred": 51.50339189803344, "enthalpy_of_reaction_ref": 53.71627820134745, "enthalpy_of_reaction_abs_error": 2.212886303314008 }, "003405": { "activation_energy_pred": 109.85288398718694, "activation_energy_ref": 57.287809549918165, "activation_energy_abs_error": 52.56507443726878, "enthalpy_of_reaction_pred": -24.749552993424004, "enthalpy_of_reaction_ref": -24.089155536639737, "enthalpy_of_reaction_abs_error": 0.660397456784267 }, "010012": { "activation_energy_pred": 96.04808327293722, "activation_energy_ref": 76.30787496559788, "activation_energy_abs_error": 19.740208307339344, "enthalpy_of_reaction_pred": 77.67170907580294, "enthalpy_of_reaction_ref": 39.479289620911004, "enthalpy_of_reaction_abs_error": 38.19241945489193 }, "009903": { "activation_energy_pred": 95.98052307369653, "activation_energy_ref": 96.81161682485254, "activation_energy_abs_error": 0.8310937511560041, "enthalpy_of_reaction_pred": -17.25037087619421, "enthalpy_of_reaction_ref": -14.206543076841626, "enthalpy_of_reaction_abs_error": 3.0438277993525844 }, "006177": { "activation_energy_pred": 67.04223772650585, "activation_energy_ref": 57.29389927814191, "activation_energy_abs_error": 9.748338448363938, "enthalpy_of_reaction_pred": 54.38596039955155, "enthalpy_of_reaction_ref": 54.260712805742514, "enthalpy_of_reaction_abs_error": 0.1252475938090356 }, "004881": { "activation_energy_pred": 88.7515817534877, "activation_energy_ref": 83.61821555538336, "activation_energy_abs_error": 5.133366198104341, "enthalpy_of_reaction_pred": 15.516325762029737, "enthalpy_of_reaction_ref": 20.059224015974905, "enthalpy_of_reaction_abs_error": 4.542898253945168 }, "005953": { "activation_energy_pred": 131.02174642012687, "activation_energy_ref": 123.98993054335006, "activation_energy_abs_error": 7.031815876776818, "enthalpy_of_reaction_pred": 20.61712080569123, "enthalpy_of_reaction_ref": 21.333867711480707, "enthalpy_of_reaction_abs_error": 0.7167469057894778 }, "003298": { "activation_energy_pred": 92.32101228073589, "activation_energy_ref": 106.21429317636648, "activation_energy_abs_error": 13.893280895630596, "enthalpy_of_reaction_pred": 38.678214072977426, "enthalpy_of_reaction_ref": 38.27616462082369, "enthalpy_of_reaction_abs_error": 0.402049452153733 }, "008670": { "activation_energy_pred": 126.87805419921642, "activation_energy_ref": 111.40087026028777, "activation_energy_abs_error": 15.477183938928647, "enthalpy_of_reaction_pred": 16.732409348594956, "enthalpy_of_reaction_ref": 17.60885878361296, "enthalpy_of_reaction_abs_error": 0.876449435018003 }, "007638": { "activation_energy_pred": 70.42024768918054, "activation_energy_ref": 66.55091550035286, "activation_energy_abs_error": 3.869332188827684, "enthalpy_of_reaction_pred": -15.5388458284433, "enthalpy_of_reaction_ref": -14.26576735614799, "enthalpy_of_reaction_abs_error": 1.2730784722953103 }, "002178": { "activation_energy_pred": 113.29845414913143, "activation_energy_ref": 106.94352705506026, "activation_energy_abs_error": 6.354927094071172, "enthalpy_of_reaction_pred": 135.59331990301143, "enthalpy_of_reaction_ref": 102.55254040146247, "enthalpy_of_reaction_abs_error": 33.04077950154897 }, "009590": { "activation_energy_pred": 120.41479513724335, "activation_energy_ref": 46.67435703831143, "activation_energy_abs_error": 73.74043809893192, "enthalpy_of_reaction_pred": 84.47276913406677, "enthalpy_of_reaction_ref": 34.549128523649415, "enthalpy_of_reaction_abs_error": 49.92364061041735 }, "008442": { "activation_energy_pred": 83.23416548105888, "activation_energy_ref": 56.27578477203497, "activation_energy_abs_error": 26.958380709023913, "enthalpy_of_reaction_pred": 59.85833653912414, "enthalpy_of_reaction_ref": 26.417172678542556, "enthalpy_of_reaction_abs_error": 33.44116386058158 }, "002944": { "activation_energy_pred": 94.7081393210392, "activation_energy_ref": 72.57977781267255, "activation_energy_abs_error": 22.128361508366652, "enthalpy_of_reaction_pred": 30.72863062741817, "enthalpy_of_reaction_ref": 33.05365979697672, "enthalpy_of_reaction_abs_error": 2.3250291695585474 }, "003896": { "activation_energy_pred": 96.09312340576435, "activation_energy_ref": 76.31614861494745, "activation_energy_abs_error": 19.776974790816894, "enthalpy_of_reaction_pred": 77.84060957396287, "enthalpy_of_reaction_ref": 39.031192275491776, "enthalpy_of_reaction_abs_error": 38.80941729847109 }, "007852": { "activation_energy_pred": 68.07816078170436, "activation_energy_ref": 41.167443658661796, "activation_energy_abs_error": 26.91071712304256, "enthalpy_of_reaction_pred": -44.97257263681968, "enthalpy_of_reaction_ref": -40.98207661381457, "enthalpy_of_reaction_abs_error": 3.9904960230051074 }, "008026": { "activation_energy_pred": 97.89472871919861, "activation_energy_ref": 76.14280421193689, "activation_energy_abs_error": 21.75192450726172, "enthalpy_of_reaction_pred": -10.426790751545923, "enthalpy_of_reaction_ref": -14.684534596075537, "enthalpy_of_reaction_abs_error": 4.257743844529614 }, "011937": { "activation_energy_pred": 57.381129233166575, "activation_energy_ref": 44.504914044751786, "activation_energy_abs_error": 12.87621518841479, "enthalpy_of_reaction_pred": -6.463259061973076, "enthalpy_of_reaction_ref": -8.280966749414802, "enthalpy_of_reaction_abs_error": 1.8177076874417253 }, "006980": { "activation_energy_pred": 102.57890253415098, "activation_energy_ref": 81.47755265526939, "activation_energy_abs_error": 21.101349878881592, "enthalpy_of_reaction_pred": 80.12639631537604, "enthalpy_of_reaction_ref": 74.9314865738852, "enthalpy_of_reaction_abs_error": 5.1949097414908465 }, "005739": { "activation_energy_pred": 92.94031410722528, "activation_energy_ref": 80.45249306282494, "activation_energy_abs_error": 12.487821044400334, "enthalpy_of_reaction_pred": 90.05774560573627, "enthalpy_of_reaction_ref": 62.566458522866014, "enthalpy_of_reaction_abs_error": 27.491287082870258 }, "001399": { "activation_energy_pred": 96.45344446846866, "activation_energy_ref": 58.171265171375126, "activation_energy_abs_error": 38.282179297093535, "enthalpy_of_reaction_pred": 17.396751307940576, "enthalpy_of_reaction_ref": 18.716837161162402, "enthalpy_of_reaction_abs_error": 1.3200858532218263 }, "001997": { "activation_energy_pred": 91.14996882699779, "activation_energy_ref": 84.73786629902315, "activation_energy_abs_error": 6.412102527974639, "enthalpy_of_reaction_pred": 22.812827281479258, "enthalpy_of_reaction_ref": 19.730414083664073, "enthalpy_of_reaction_abs_error": 3.0824131978151854 }, "000845": { "activation_energy_pred": 108.45663986928412, "activation_energy_ref": 104.2128535391239, "activation_energy_abs_error": 4.243786330160219, "enthalpy_of_reaction_pred": 78.2459707694943, "enthalpy_of_reaction_ref": 91.3186847322504, "enthalpy_of_reaction_abs_error": 13.072713962756097 }, "000079": { "activation_energy_pred": 51.39079156596563, "activation_energy_ref": 47.2062605926767, "activation_energy_abs_error": 4.184530973288929, "enthalpy_of_reaction_pred": 6.328138663462596, "enthalpy_of_reaction_ref": 5.2092490004433785, "enthalpy_of_reaction_abs_error": 1.1188896630192176 }, "008214": { "activation_energy_pred": 95.34996121397126, "activation_energy_ref": 75.21018567224382, "activation_energy_abs_error": 20.13977554172743, "enthalpy_of_reaction_pred": 87.26525736987242, "enthalpy_of_reaction_ref": 73.76458719241782, "enthalpy_of_reaction_abs_error": 13.500670177454595 }, "011339": { "activation_energy_pred": 160.9171345900977, "activation_energy_ref": 153.7225381115859, "activation_energy_abs_error": 7.194596478511812, "enthalpy_of_reaction_pred": 94.87703981919913, "enthalpy_of_reaction_ref": 102.59521236192086, "enthalpy_of_reaction_abs_error": 7.718172542721732 }, "010811": { "activation_energy_pred": 83.31298571350635, "activation_energy_ref": 59.66094437032007, "activation_energy_abs_error": 23.652041343186283, "enthalpy_of_reaction_pred": 58.811153450689744, "enthalpy_of_reaction_ref": 49.75674508346128, "enthalpy_of_reaction_abs_error": 9.054408367228461 }, "009100": { "activation_energy_pred": 81.61272069896222, "activation_energy_ref": 71.47855476260884, "activation_energy_abs_error": 10.134165936353384, "enthalpy_of_reaction_pred": 62.08782311453251, "enthalpy_of_reaction_ref": 41.353610903577646, "enthalpy_of_reaction_abs_error": 20.734212210954865 }, "006974": { "activation_energy_pred": 127.89145718803047, "activation_energy_ref": 100.92306784723769, "activation_energy_abs_error": 26.968389340792783, "enthalpy_of_reaction_pred": 21.957064757560147, "enthalpy_of_reaction_ref": 21.246092505200068, "enthalpy_of_reaction_abs_error": 0.7109722523600794 }, "006148": { "activation_energy_pred": 102.10598113937886, "activation_energy_ref": 94.1589938129473, "activation_energy_abs_error": 7.946987326431554, "enthalpy_of_reaction_pred": 74.7441004414577, "enthalpy_of_reaction_ref": 73.78566197189502, "enthalpy_of_reaction_abs_error": 0.9584384695626795 }, "001963": { "activation_energy_pred": 71.50121087726438, "activation_energy_ref": 52.64418162999209, "activation_energy_abs_error": 18.857029247272294, "enthalpy_of_reaction_pred": -33.21709796661162, "enthalpy_of_reaction_ref": -35.967997610830935, "enthalpy_of_reaction_abs_error": 2.7508996442193165 }, "003608": { "activation_energy_pred": 83.04274491648539, "activation_energy_ref": 63.956732820137404, "activation_energy_abs_error": 19.086012096347986, "enthalpy_of_reaction_pred": 67.38003872273839, "enthalpy_of_reaction_ref": 41.98171837118571, "enthalpy_of_reaction_abs_error": 25.398320351552684 }, "009332": { "activation_energy_pred": 115.59550092378049, "activation_energy_ref": 102.1366647251125, "activation_energy_abs_error": 13.458836198667996, "enthalpy_of_reaction_pred": 87.5805382997496, "enthalpy_of_reaction_ref": 80.47964056496858, "enthalpy_of_reaction_abs_error": 7.100897734781029 }, "004049": { "activation_energy_pred": 104.290427581931, "activation_energy_ref": 87.1882357984723, "activation_energy_abs_error": 17.102191783458693, "enthalpy_of_reaction_pred": 57.16718860217952, "enthalpy_of_reaction_ref": 53.30688814894529, "enthalpy_of_reaction_abs_error": 3.860300453234231 }, "004875": { "activation_energy_pred": 85.3060115915141, "activation_energy_ref": 65.36837688909145, "activation_energy_abs_error": 19.937634702422656, "enthalpy_of_reaction_pred": 17.261630909430096, "enthalpy_of_reaction_ref": 17.815013396844734, "enthalpy_of_reaction_abs_error": 0.5533824874146376 }, "009756": { "activation_energy_pred": 111.9022100312286, "activation_energy_ref": 99.2659494857071, "activation_energy_abs_error": 12.636260545521509, "enthalpy_of_reaction_pred": 36.910388859163504, "enthalpy_of_reaction_ref": 33.81526237016078, "enthalpy_of_reaction_abs_error": 3.0951264890027232 }, "008684": { "activation_energy_pred": 107.1729960834491, "activation_energy_ref": 79.37036380753852, "activation_energy_abs_error": 27.802632275910582, "enthalpy_of_reaction_pred": 32.451415708404966, "enthalpy_of_reaction_ref": 36.68760009802645, "enthalpy_of_reaction_abs_error": 4.236184389621485 }, "009564": { "activation_energy_pred": 99.21215260465397, "activation_energy_ref": 70.22648471561843, "activation_energy_abs_error": 28.98566788903554, "enthalpy_of_reaction_pred": -6.969960556394653, "enthalpy_of_reaction_ref": -6.753135603299597, "enthalpy_of_reaction_abs_error": 0.21682495309505612 }, "010449": { "activation_energy_pred": 94.4041184243979, "activation_energy_ref": 88.35790820693364, "activation_energy_abs_error": 6.04621021746425, "enthalpy_of_reaction_pred": 34.4557016195904, "enthalpy_of_reaction_ref": 37.382883017126005, "enthalpy_of_reaction_abs_error": 2.9271813975356054 }, "003862": { "activation_energy_pred": 103.07434399533668, "activation_energy_ref": 82.01309049341944, "activation_energy_abs_error": 21.061253501917236, "enthalpy_of_reaction_pred": 4.886854412703542, "enthalpy_of_reaction_ref": 5.034585509740282, "enthalpy_of_reaction_abs_error": 0.1477310970367398 }, "001709": { "activation_energy_pred": 134.09573548618937, "activation_energy_ref": 120.5830407320027, "activation_energy_abs_error": 13.512694754186668, "enthalpy_of_reaction_pred": 38.97097493641195, "enthalpy_of_reaction_ref": 39.837508662138134, "enthalpy_of_reaction_abs_error": 0.8665337257261854 }, "005309": { "activation_energy_pred": 96.40840433561243, "activation_energy_ref": 95.61317499054712, "activation_energy_abs_error": 0.7952293450653087, "enthalpy_of_reaction_pred": 91.52154992290889, "enthalpy_of_reaction_ref": 55.884470066579524, "enthalpy_of_reaction_abs_error": 35.637079856329365 }, "002910": { "activation_energy_pred": 135.07535837541218, "activation_energy_ref": 115.99352307751542, "activation_energy_abs_error": 19.08183529789676, "enthalpy_of_reaction_pred": 80.57679764376371, "enthalpy_of_reaction_ref": 77.04908806245658, "enthalpy_of_reaction_abs_error": 3.5277095813071355 }, "008416": { "activation_energy_pred": 115.73062132229097, "activation_energy_ref": 101.77233443202567, "activation_energy_abs_error": 13.958286890265299, "enthalpy_of_reaction_pred": 23.17314834415447, "enthalpy_of_reaction_ref": 23.742291090631625, "enthalpy_of_reaction_abs_error": 0.569142746477155 }, "011709": { "activation_energy_pred": 126.8330140663893, "activation_energy_ref": 131.82689701934578, "activation_energy_abs_error": 4.993882952956483, "enthalpy_of_reaction_pred": 119.06359115216765, "enthalpy_of_reaction_ref": 129.7874360824353, "enthalpy_of_reaction_abs_error": 10.72384493026766 }, "008624": { "activation_energy_pred": 85.19341125941719, "activation_energy_ref": 90.58244188674144, "activation_energy_abs_error": 5.389030627324246, "enthalpy_of_reaction_pred": 35.19886381138349, "enthalpy_of_reaction_ref": 34.20446224330226, "enthalpy_of_reaction_abs_error": 0.9944015680812299 }, "000449": { "activation_energy_pred": 73.06635549332714, "activation_energy_ref": 67.13958312041359, "activation_energy_abs_error": 5.926772372913547, "enthalpy_of_reaction_pred": 68.64116244218894, "enthalpy_of_reaction_ref": 58.55987593863392, "enthalpy_of_reaction_abs_error": 10.08128650355502 }, "005907": { "activation_energy_pred": 118.42176925923559, "activation_energy_ref": 74.8842147809628, "activation_energy_abs_error": 43.537554478272796, "enthalpy_of_reaction_pred": 97.20786669346853, "enthalpy_of_reaction_ref": 68.12290649453644, "enthalpy_of_reaction_abs_error": 29.084960198932094 }, "007208": { "activation_energy_pred": 108.56924020135193, "activation_energy_ref": 81.4224644790811, "activation_energy_abs_error": 27.14677572227083, "enthalpy_of_reaction_pred": 94.98964015129604, "enthalpy_of_reaction_ref": 44.768416872189846, "enthalpy_of_reaction_abs_error": 50.2212232791062 }, "008240": { "activation_energy_pred": 93.07543450573576, "activation_energy_ref": 97.06715919286944, "activation_energy_abs_error": 3.991724687133683, "enthalpy_of_reaction_pred": 27.902362291963072, "enthalpy_of_reaction_ref": 28.541115024563624, "enthalpy_of_reaction_abs_error": 0.6387527326005511 }, "009392": { "activation_energy_pred": 74.78914057431393, "activation_energy_ref": 67.3613493530138, "activation_energy_abs_error": 7.42779122130014, "enthalpy_of_reaction_pred": 23.96135066880379, "enthalpy_of_reaction_ref": 23.318732878862647, "enthalpy_of_reaction_abs_error": 0.6426177899411414 }, "000811": { "activation_energy_pred": 86.88241624078364, "activation_energy_ref": 87.70864275214262, "activation_energy_abs_error": 0.826226511358982, "enthalpy_of_reaction_pred": 36.122186534514185, "enthalpy_of_reaction_ref": 36.0596723491326, "enthalpy_of_reaction_abs_error": 0.0625141853815876 }, "008072": { "activation_energy_pred": 120.6850359342643, "activation_energy_ref": 118.92290304598282, "activation_energy_abs_error": 1.762132888281485, "enthalpy_of_reaction_pred": 25.74043591582449, "enthalpy_of_reaction_ref": 26.341597197257215, "enthalpy_of_reaction_abs_error": 0.6011612814327236 }, "007806": { "activation_energy_pred": 141.5160973709426, "activation_energy_ref": 100.7544035979663, "activation_energy_abs_error": 40.76169377297629, "enthalpy_of_reaction_pred": 68.10068084814702, "enthalpy_of_reaction_ref": 33.25713130526128, "enthalpy_of_reaction_abs_error": 34.84354954288574 }, "002548": { "activation_energy_pred": 82.04060196090722, "activation_energy_ref": 61.75254839332774, "activation_energy_abs_error": 20.28805356757948, "enthalpy_of_reaction_pred": 59.700696074200096, "enthalpy_of_reaction_ref": 47.69412258450757, "enthalpy_of_reaction_abs_error": 12.006573489692528 }, "011399": { "activation_energy_pred": 68.14572098097415, "activation_energy_ref": 55.81302886857884, "activation_energy_abs_error": 12.332692112395307, "enthalpy_of_reaction_pred": 6.215538331394782, "enthalpy_of_reaction_ref": 7.268671452213312, "enthalpy_of_reaction_abs_error": 1.0531331208185293 }, "009366": { "activation_energy_pred": 95.9354829408403, "activation_energy_ref": 90.39921220185352, "activation_energy_abs_error": 5.5362707389867865, "enthalpy_of_reaction_pred": 59.745736207056325, "enthalpy_of_reaction_ref": 63.5657572208147, "enthalpy_of_reaction_abs_error": 3.820021013758378 }, "001937": { "activation_energy_pred": 105.6416315670067, "activation_energy_ref": 86.0578166161431, "activation_energy_abs_error": 19.583814950863598, "enthalpy_of_reaction_pred": -18.64661499412614, "enthalpy_of_reaction_ref": -22.337150906212628, "enthalpy_of_reaction_abs_error": 3.6905359120864887 }, "004479": { "activation_energy_pred": 139.71449205750832, "activation_energy_ref": 136.89352146736928, "activation_energy_abs_error": 2.8209705901390407, "enthalpy_of_reaction_pred": 26.145797111355932, "enthalpy_of_reaction_ref": 29.150094121549046, "enthalpy_of_reaction_abs_error": 3.0042970101931132 }, "001339": { "activation_energy_pred": 48.66586352937156, "activation_energy_ref": 38.75965406402247, "activation_energy_abs_error": 9.906209465349093, "enthalpy_of_reaction_pred": 15.516325762029737, "enthalpy_of_reaction_ref": 13.527225253288634, "enthalpy_of_reaction_abs_error": 1.9891005087411031 }, "005799": { "activation_energy_pred": 86.09421391613432, "activation_energy_ref": 62.917019376007374, "activation_energy_abs_error": 23.177194540126948, "enthalpy_of_reaction_pred": 44.758632005832624, "enthalpy_of_reaction_ref": 13.532074207061669, "enthalpy_of_reaction_abs_error": 31.226557798770955 }, "010079": { "activation_energy_pred": 117.8024674327462, "activation_energy_ref": 82.27384984956007, "activation_energy_abs_error": 35.52861758318613, "enthalpy_of_reaction_pred": 12.566197061270941, "enthalpy_of_reaction_ref": 12.519897822843632, "enthalpy_of_reaction_abs_error": 0.04629923842730932 }, "009968": { "activation_energy_pred": 81.27491970270057, "activation_energy_ref": 75.398408010602, "activation_energy_abs_error": 5.876511692098575, "enthalpy_of_reaction_pred": 5.3147356746776495, "enthalpy_of_reaction_ref": 5.307964143692516, "enthalpy_of_reaction_abs_error": 0.006771530985133722 }, "010845": { "activation_energy_pred": 85.64381258780486, "activation_energy_ref": 61.517609294096474, "activation_energy_abs_error": 24.126203293708386, "enthalpy_of_reaction_pred": 19.5924577836995, "enthalpy_of_reaction_ref": 19.826745444035623, "enthalpy_of_reaction_abs_error": 0.23428766033612192 }, "008086": { "activation_energy_pred": 65.03795181529131, "activation_energy_ref": 60.06969185307389, "activation_energy_abs_error": 4.968259962217417, "enthalpy_of_reaction_pred": 2.9276086343452334, "enthalpy_of_reaction_ref": 5.275978982914239, "enthalpy_of_reaction_abs_error": 2.3483703485690057 }, "006920": { "activation_energy_pred": 83.52692634452251, "activation_energy_ref": 70.0479877697071, "activation_energy_abs_error": 13.478938574815402, "enthalpy_of_reaction_pred": 3.8058912246488035, "enthalpy_of_reaction_ref": 2.115539680700749, "enthalpy_of_reaction_abs_error": 1.6903515439480543 }, "009154": { "activation_energy_pred": 70.10496675936156, "activation_energy_ref": 62.344980630878126, "activation_energy_abs_error": 7.759986128483433, "enthalpy_of_reaction_pred": -8.737785770208575, "enthalpy_of_reaction_ref": -10.454799610801274, "enthalpy_of_reaction_abs_error": 1.7170138405926991 }, "006578": { "activation_energy_pred": 137.80028641197714, "activation_energy_ref": 121.88821596256457, "activation_energy_abs_error": 15.912070449412568, "enthalpy_of_reaction_pred": 23.35330887552118, "enthalpy_of_reaction_ref": 23.677362562244525, "enthalpy_of_reaction_abs_error": 0.3240536867233459 }, "003836": { "activation_energy_pred": 78.20093063660897, "activation_energy_ref": 88.47888682078337, "activation_energy_abs_error": 10.2779561841744, "enthalpy_of_reaction_pred": 52.8208157834888, "enthalpy_of_reaction_ref": 38.67998383261147, "enthalpy_of_reaction_abs_error": 14.140831950877327 }, "009530": { "activation_energy_pred": 71.45617074443726, "activation_energy_ref": 43.61411562142894, "activation_energy_abs_error": 27.842055123008322, "enthalpy_of_reaction_pred": -3.2428895641933195, "enthalpy_of_reaction_ref": -1.9974033709149808, "enthalpy_of_reaction_abs_error": 1.2454861932783388 }, "007698": { "activation_energy_pred": 112.08237056256621, "activation_energy_ref": 106.88764928371529, "activation_energy_abs_error": 5.1947212788509205, "enthalpy_of_reaction_pred": 70.7580486854713, "enthalpy_of_reaction_ref": 49.57934182381723, "enthalpy_of_reaction_abs_error": 21.178706861654064 }, "009702": { "activation_energy_pred": 141.95523866609437, "activation_energy_ref": 127.96415315545164, "activation_energy_abs_error": 13.991085510642733, "enthalpy_of_reaction_pred": 23.094328111707, "enthalpy_of_reaction_ref": 26.960489437537035, "enthalpy_of_reaction_abs_error": 3.866161325830035 }, "003238": { "activation_energy_pred": 142.93486155528808, "activation_energy_ref": 111.9399865338637, "activation_energy_abs_error": 30.994875021424377, "enthalpy_of_reaction_pred": 33.476078730396694, "enthalpy_of_reaction_ref": 31.224328933953075, "enthalpy_of_reaction_abs_error": 2.251749796443619 }, "004821": { "activation_energy_pred": 77.75052930827951, "activation_energy_ref": 89.89326394436648, "activation_energy_abs_error": 12.14273463608697, "enthalpy_of_reaction_pred": 85.18215122623951, "enthalpy_of_reaction_ref": 61.95364327231073, "enthalpy_of_reaction_abs_error": 23.228507953928784 }, "008871": { "activation_energy_pred": 89.83254494154244, "activation_energy_ref": 77.1528803218971, "activation_energy_abs_error": 12.679664619645337, "enthalpy_of_reaction_pred": 12.521156928443816, "enthalpy_of_reaction_ref": 11.393174420198193, "enthalpy_of_reaction_abs_error": 1.1279825082456227 }, "007005": { "activation_energy_pred": 108.68184053344885, "activation_energy_ref": 108.6206870644819, "activation_energy_abs_error": 0.06115346896694973, "enthalpy_of_reaction_pred": 31.910934114363045, "enthalpy_of_reaction_ref": 32.77497582172509, "enthalpy_of_reaction_abs_error": 0.8640417073620483 }, "011160": { "activation_energy_pred": 82.28832269148552, "activation_energy_ref": 69.88659804922645, "activation_energy_abs_error": 12.401724642259069, "enthalpy_of_reaction_pred": 51.01921047005453, "enthalpy_of_reaction_ref": 28.853280707931845, "enthalpy_of_reaction_abs_error": 22.165929762122687 }, "007839": { "activation_energy_pred": 61.52482145407703, "activation_energy_ref": 40.07695221249014, "activation_energy_abs_error": 21.447869241586886, "enthalpy_of_reaction_pred": 17.835892603063257, "enthalpy_of_reaction_ref": 18.000782863498898, "enthalpy_of_reaction_abs_error": 0.1648902604356408 }, "002577": { "activation_energy_pred": 70.46528782203677, "activation_energy_ref": 60.548971335432725, "activation_energy_abs_error": 9.916316486604046, "enthalpy_of_reaction_pred": 3.287929697020445, "enthalpy_of_reaction_ref": -18.962705906276824, "enthalpy_of_reaction_abs_error": 22.25063560329727 }, "000220": { "activation_energy_pred": 74.5639399101201, "activation_energy_ref": 124.98500629098271, "activation_energy_abs_error": 50.42106638086261, "enthalpy_of_reaction_pred": 107.65717751142802, "enthalpy_of_reaction_ref": 104.64627764280885, "enthalpy_of_reaction_abs_error": 3.0108998686191626 }, "005752": { "activation_energy_pred": 69.27172430185601, "activation_energy_ref": 50.81559116530116, "activation_energy_abs_error": 18.456133136554854, "enthalpy_of_reaction_pred": 50.21974811219843, "enthalpy_of_reaction_ref": 47.15221351746004, "enthalpy_of_reaction_abs_error": 3.0675345947383903 }, "004680": { "activation_energy_pred": 107.93867834165576, "activation_energy_ref": 78.32531188955181, "activation_energy_abs_error": 29.613366452103946, "enthalpy_of_reaction_pred": -6.89114032391808, "enthalpy_of_reaction_ref": -6.465855501504848, "enthalpy_of_reaction_abs_error": 0.4252848224132322 }, "000012": { "activation_energy_pred": 75.82506362954155, "activation_energy_ref": 63.9998995718197, "activation_energy_abs_error": 11.82516405772185, "enthalpy_of_reaction_pred": 6.981220589601435, "enthalpy_of_reaction_ref": 7.77501755070989, "enthalpy_of_reaction_abs_error": 0.7937969611084554 }, "005560": { "activation_energy_pred": 105.52903123490978, "activation_energy_ref": 80.09396246314282, "activation_energy_abs_error": 25.435068771766964, "enthalpy_of_reaction_pred": 70.91568915039534, "enthalpy_of_reaction_ref": 48.49058198998682, "enthalpy_of_reaction_abs_error": 22.425107160408515 }, "007237": { "activation_energy_pred": 128.7922598447767, "activation_energy_ref": 114.67425687119248, "activation_energy_abs_error": 14.118002973584225, "enthalpy_of_reaction_pred": 62.44814417723683, "enthalpy_of_reaction_ref": 60.009724539879244, "enthalpy_of_reaction_abs_error": 2.4384196373575833 }, "010280": { "activation_energy_pred": 91.72423052066006, "activation_energy_ref": 116.32695926053566, "activation_energy_abs_error": 24.6027287398756, "enthalpy_of_reaction_pred": 33.84765982630779, "enthalpy_of_reaction_ref": 71.58186716563068, "enthalpy_of_reaction_abs_error": 37.73420733932289 }, "011352": { "activation_energy_pred": 112.87057288721553, "activation_energy_ref": 81.18848208078998, "activation_energy_abs_error": 31.68209080642555, "enthalpy_of_reaction_pred": 79.21433362545213, "enthalpy_of_reaction_ref": 54.467305295023834, "enthalpy_of_reaction_abs_error": 24.747028330428293 }, "003697": { "activation_energy_pred": 135.615839969425, "activation_energy_ref": 110.18854835623642, "activation_energy_abs_error": 25.427291613188572, "enthalpy_of_reaction_pred": 97.51188759010984, "enthalpy_of_reaction_ref": 57.42784600236337, "enthalpy_of_reaction_abs_error": 40.08404158774647 }, "002745": { "activation_energy_pred": 82.25454259189428, "activation_energy_ref": 68.02269191743108, "activation_energy_abs_error": 14.231850674463203, "enthalpy_of_reaction_pred": -9.784968858613865, "enthalpy_of_reaction_ref": -6.44723717062152, "enthalpy_of_reaction_abs_error": 3.3377316879923455 }, "000476": { "activation_energy_pred": 92.97409420684562, "activation_energy_ref": 92.30230623611715, "activation_energy_abs_error": 0.6717879707284737, "enthalpy_of_reaction_pred": 2.7024079701513983, "enthalpy_of_reaction_ref": 2.915195870329626, "enthalpy_of_reaction_abs_error": 0.21278790017822757 }, "005938": { "activation_energy_pred": 57.110888436145615, "activation_energy_ref": 64.8352710265026, "activation_energy_abs_error": 7.724382590356981, "enthalpy_of_reaction_pred": 51.30071130028227, "enthalpy_of_reaction_ref": 44.205260837014066, "enthalpy_of_reaction_abs_error": 7.095450463268207 }, "005104": { "activation_energy_pred": 82.71620395343052, "activation_energy_ref": 90.62413982703583, "activation_energy_abs_error": 7.907935873605311, "enthalpy_of_reaction_pred": 55.24172292344156, "enthalpy_of_reaction_ref": 57.87990211657598, "enthalpy_of_reaction_abs_error": 2.6381791931344196 }, "011736": { "activation_energy_pred": 142.9799016881152, "activation_energy_ref": 118.24580045623588, "activation_energy_abs_error": 24.734101231879322, "enthalpy_of_reaction_pred": 107.35315661478671, "enthalpy_of_reaction_ref": 66.25068975309841, "enthalpy_of_reaction_abs_error": 41.1024668616883 }, "006781": { "activation_energy_pred": 136.49412255972857, "activation_energy_ref": 135.4550437766011, "activation_energy_abs_error": 1.0390787831274793, "enthalpy_of_reaction_pred": 91.7017104542465, "enthalpy_of_reaction_ref": 96.56869273056509, "enthalpy_of_reaction_abs_error": 4.866982276318595 }, "007653": { "activation_energy_pred": 122.62176164620905, "activation_energy_ref": 113.8918909515196, "activation_energy_abs_error": 8.729870694689453, "enthalpy_of_reaction_pred": 88.79662188631482, "enthalpy_of_reaction_ref": 91.90728872289765, "enthalpy_of_reaction_abs_error": 3.1106668365828227 }, "002321": { "activation_energy_pred": 121.21425749507034, "activation_energy_ref": 97.49496809093398, "activation_energy_abs_error": 23.71928940413636, "enthalpy_of_reaction_pred": 94.3365582251572, "enthalpy_of_reaction_ref": 86.8555122152029, "enthalpy_of_reaction_abs_error": 7.481046009954298 }, "011504": { "activation_energy_pred": 106.3172335595591, "activation_energy_ref": 94.14769876832725, "activation_energy_abs_error": 12.169534791231854, "enthalpy_of_reaction_pred": 63.30390670109773, "enthalpy_of_reaction_ref": 53.8570641510305, "enthalpy_of_reaction_abs_error": 9.446842550067231 }, "007461": { "activation_energy_pred": 102.39874200281338, "activation_energy_ref": 75.59176563532674, "activation_energy_abs_error": 26.80697636748664, "enthalpy_of_reaction_pred": 27.857322159106843, "enthalpy_of_reaction_ref": 27.731697800016263, "enthalpy_of_reaction_abs_error": 0.12562435909057967 }, "002113": { "activation_energy_pred": 157.3477040628204, "activation_energy_ref": 135.7183083386917, "activation_energy_abs_error": 21.6293957241287, "enthalpy_of_reaction_pred": 68.03312064887723, "enthalpy_of_reaction_ref": 69.58943636782351, "enthalpy_of_reaction_abs_error": 1.55631571894628 }, "008429": { "activation_energy_pred": 76.99610708325054, "activation_energy_ref": 86.47268764988985, "activation_energy_abs_error": 9.476580566639313, "enthalpy_of_reaction_pred": 13.241799053794239, "enthalpy_of_reaction_ref": 9.66622065732372, "enthalpy_of_reaction_abs_error": 3.575578396470519 }, "000644": { "activation_energy_pred": 88.16606002661865, "activation_energy_ref": 64.1334102396504, "activation_energy_abs_error": 24.03264978696825, "enthalpy_of_reaction_pred": 59.55431564251194, "enthalpy_of_reaction_ref": 42.968231250328245, "enthalpy_of_reaction_abs_error": 16.586084392183693 }, "001796": { "activation_energy_pred": 142.75470102392137, "activation_energy_ref": 120.39770945522469, "activation_energy_abs_error": 22.356991568696685, "enthalpy_of_reaction_pred": 80.80199830792844, "enthalpy_of_reaction_ref": 79.9304261583311, "enthalpy_of_reaction_abs_error": 0.8715721495973412 }, "005336": { "activation_energy_pred": 107.82607800955884, "activation_energy_ref": 92.56435907745617, "activation_energy_abs_error": 15.261718932102667, "enthalpy_of_reaction_pred": 37.96883198080468, "enthalpy_of_reaction_ref": 35.39396652323194, "enthalpy_of_reaction_abs_error": 2.5748654575727414 }, "000482": { "activation_energy_pred": 145.1868681970809, "activation_energy_ref": 123.3467124599265, "activation_energy_abs_error": 21.84015573715442, "enthalpy_of_reaction_pred": 67.61649942013901, "enthalpy_of_reaction_ref": 66.01357470205403, "enthalpy_of_reaction_abs_error": 1.602924718084978 }, "001550": { "activation_energy_pred": 118.48932945850538, "activation_energy_ref": 113.18235886158072, "activation_energy_abs_error": 5.306970596924657, "enthalpy_of_reaction_pred": 60.59023869773955, "enthalpy_of_reaction_ref": 64.01221268772497, "enthalpy_of_reaction_abs_error": 3.4219739899854176 }, "004022": { "activation_energy_pred": 89.69742454303196, "activation_energy_ref": 83.92940295152948, "activation_energy_abs_error": 5.768021591502475, "enthalpy_of_reaction_pred": 83.51566631128662, "enthalpy_of_reaction_ref": 66.23983754188521, "enthalpy_of_reaction_abs_error": 17.275828769401414 }, "006775": { "activation_energy_pred": 86.38697477959795, "activation_energy_ref": 79.56061940206564, "activation_energy_abs_error": 6.826355377532309, "enthalpy_of_reaction_pred": 1.6439648485102225, "enthalpy_of_reaction_ref": 7.261786669492722, "enthalpy_of_reaction_abs_error": 5.617821820982499 }, "010610": { "activation_energy_pred": 55.3993633883656, "activation_energy_ref": 91.59932408982422, "activation_energy_abs_error": 36.19996070145862, "enthalpy_of_reaction_pred": 38.64443397335708, "enthalpy_of_reaction_ref": 36.285725412511965, "enthalpy_of_reaction_abs_error": 2.358708560845116 }, "003207": { "activation_energy_pred": 68.77628284069942, "activation_energy_ref": 55.19704093030305, "activation_energy_abs_error": 13.579241910396377, "enthalpy_of_reaction_pred": 29.703967605397338, "enthalpy_of_reaction_ref": 31.5965733762132, "enthalpy_of_reaction_abs_error": 1.8926057708158623 }, "006547": { "activation_energy_pred": 89.71994460944552, "activation_energy_ref": 55.303086952713784, "activation_energy_abs_error": 34.416857656731736, "enthalpy_of_reaction_pred": 45.0176127696468, "enthalpy_of_reaction_ref": 43.14580531802494, "enthalpy_of_reaction_abs_error": 1.8718074516218621 }, "003809": { "activation_energy_pred": 109.3236624263518, "activation_energy_ref": 105.32262320519658, "activation_energy_abs_error": 4.001039221155224, "enthalpy_of_reaction_pred": 74.28243907989236, "enthalpy_of_reaction_ref": 90.27402080333559, "enthalpy_of_reaction_abs_error": 15.991581723443232 }, "010422": { "activation_energy_pred": 73.43793658920913, "activation_energy_ref": 63.96004343449022, "activation_energy_abs_error": 9.477893154718913, "enthalpy_of_reaction_pred": 1.035923055227613, "enthalpy_of_reaction_ref": 0.654171511909226, "enthalpy_of_reaction_abs_error": 0.3817515433183871 }, "007495": { "activation_energy_pred": 72.91997506160988, "activation_energy_ref": 84.38774526724592, "activation_energy_abs_error": 11.467770205636043, "enthalpy_of_reaction_pred": 26.573678373271832, "enthalpy_of_reaction_ref": -7.33802197696059, "enthalpy_of_reaction_abs_error": 33.91170035023242 }, "003035": { "activation_energy_pred": 118.02766809694003, "activation_energy_ref": 101.8025734849798, "activation_energy_abs_error": 16.22509461196023, "enthalpy_of_reaction_pred": 1.2160835865943227, "enthalpy_of_reaction_ref": 1.3381156489485875, "enthalpy_of_reaction_abs_error": 0.12203206235426478 }, "001762": { "activation_energy_pred": 99.76389423190267, "activation_energy_ref": 86.198998712498, "activation_energy_abs_error": 13.564895519404672, "enthalpy_of_reaction_pred": 80.44167724522413, "enthalpy_of_reaction_ref": 70.28461348885321, "enthalpy_of_reaction_abs_error": 10.157063756370917 }, "004210": { "activation_energy_pred": 58.48461248763488, "activation_energy_ref": 50.88647475844482, "activation_energy_abs_error": 7.598137729190057, "enthalpy_of_reaction_pred": 19.018196090037236, "enthalpy_of_reaction_ref": 20.15366682392778, "enthalpy_of_reaction_abs_error": 1.1354707338905428 }, "008885": { "activation_energy_pred": 101.92582060804125, "activation_energy_ref": 84.59061204461614, "activation_energy_abs_error": 17.335208563425113, "enthalpy_of_reaction_pred": 94.60679902217817, "enthalpy_of_reaction_ref": 68.94778498722007, "enthalpy_of_reaction_abs_error": 25.65901403495809 }, "010046": { "activation_energy_pred": 142.34933982838993, "activation_energy_ref": 109.28937468971708, "activation_energy_abs_error": 33.05996513867285, "enthalpy_of_reaction_pred": 73.23525599142886, "enthalpy_of_reaction_ref": 72.99645136727486, "enthalpy_of_reaction_abs_error": 0.2388046241539996 }, "006123": { "activation_energy_pred": 147.84423603440518, "activation_energy_ref": 111.73281510433299, "activation_energy_abs_error": 36.1114209300722, "enthalpy_of_reaction_pred": 58.676033052179264, "enthalpy_of_reaction_ref": 60.3247821633413, "enthalpy_of_reaction_abs_error": 1.648749111162033 }, "011194": { "activation_energy_pred": 79.33819399075583, "activation_energy_ref": 67.06549897813238, "activation_energy_abs_error": 12.272695012623444, "enthalpy_of_reaction_pred": 86.40949484601151, "enthalpy_of_reaction_ref": 62.06295284588123, "enthalpy_of_reaction_abs_error": 24.346542000130285 }, "009957": { "activation_energy_pred": 91.44272969043232, "activation_energy_ref": 85.66717642059666, "activation_energy_abs_error": 5.775553269835655, "enthalpy_of_reaction_pred": 1.6214447820966598, "enthalpy_of_reaction_ref": 1.6261864754196722, "enthalpy_of_reaction_abs_error": 0.004741693323012441 }, "003451": { "activation_energy_pred": 109.1435018950142, "activation_energy_ref": 103.15586927786353, "activation_energy_abs_error": 5.987632617150666, "enthalpy_of_reaction_pred": 84.93443049563211, "enthalpy_of_reaction_ref": 94.3155980836018, "enthalpy_of_reaction_abs_error": 9.381167587969685 }, "002583": { "activation_energy_pred": 97.26416685950244, "activation_energy_ref": 71.32592764683068, "activation_energy_abs_error": 25.93823921267176, "enthalpy_of_reaction_pred": 51.28945126707549, "enthalpy_of_reaction_ref": 30.907124224147992, "enthalpy_of_reaction_abs_error": 20.3823270429275 }, "001306": { "activation_energy_pred": 85.39609185719746, "activation_energy_ref": 69.05091767155682, "activation_energy_abs_error": 16.345174185640644, "enthalpy_of_reaction_pred": -12.90399805753259, "enthalpy_of_reaction_ref": -8.571668472024612, "enthalpy_of_reaction_abs_error": 4.332329585507978 }, "004674": { "activation_energy_pred": 91.05988856134354, "activation_energy_ref": 72.36126251830137, "activation_energy_abs_error": 18.698626043042168, "enthalpy_of_reaction_pred": 92.57999304455006, "enthalpy_of_reaction_ref": 70.40031192442984, "enthalpy_of_reaction_abs_error": 22.17968112012022 }, "001134": { "activation_energy_pred": 75.89262382881134, "activation_energy_ref": 69.10950597000192, "activation_energy_abs_error": 6.783117858809419, "enthalpy_of_reaction_pred": 69.13660390337463, "enthalpy_of_reaction_ref": 55.78845760654076, "enthalpy_of_reaction_abs_error": 13.348146296833875 }, "005594": { "activation_energy_pred": 73.68565731981653, "activation_energy_ref": 47.862411081179744, "activation_energy_abs_error": 25.823246238636784, "enthalpy_of_reaction_pred": 48.17042206815677, "enthalpy_of_reaction_ref": 11.61133002617862, "enthalpy_of_reaction_abs_error": 36.55909204197815 }, "001908": { "activation_energy_pred": 94.55049885614426, "activation_energy_ref": 81.44336826217477, "activation_energy_abs_error": 13.107130593969487, "enthalpy_of_reaction_pred": 14.908283968747128, "enthalpy_of_reaction_ref": 16.269300302112242, "enthalpy_of_reaction_abs_error": 1.3610163333651144 }, "004446": { "activation_energy_pred": 100.16925542743411, "activation_energy_ref": 81.88510146949557, "activation_energy_abs_error": 18.284153957938543, "enthalpy_of_reaction_pred": 52.07765359172481, "enthalpy_of_reaction_ref": 40.699751703155925, "enthalpy_of_reaction_abs_error": 11.377901888568886 }, "010274": { "activation_energy_pred": 105.66415163342026, "activation_energy_ref": 91.42356760319672, "activation_energy_abs_error": 14.240584030223545, "enthalpy_of_reaction_pred": 47.42725987636368, "enthalpy_of_reaction_ref": 47.99815160385333, "enthalpy_of_reaction_abs_error": 0.5708917274896521 }, "006311": { "activation_energy_pred": 134.25337595114252, "activation_energy_ref": 86.54262445669156, "activation_energy_abs_error": 47.71075149445096, "enthalpy_of_reaction_pred": 101.92582060804125, "enthalpy_of_reaction_ref": 73.11554701355635, "enthalpy_of_reaction_abs_error": 28.810273594484897 }, "003663": { "activation_energy_pred": 128.72469964550692, "activation_energy_ref": 101.54247094300808, "activation_energy_abs_error": 27.182228702498833, "enthalpy_of_reaction_pred": 18.612834894505795, "enthalpy_of_reaction_ref": 19.45184387578047, "enthalpy_of_reaction_abs_error": 0.8390089812746737 }, "009359": { "activation_energy_pred": 41.54952254125965, "activation_energy_ref": 46.72495362733025, "activation_energy_abs_error": 5.175431086070603, "enthalpy_of_reaction_pred": -20.32435994228581, "enthalpy_of_reaction_ref": -20.043151930178283, "enthalpy_of_reaction_abs_error": 0.2812080121075269 }, "010628": { "activation_energy_pred": 92.33227231397177, "activation_energy_ref": 112.31427094651735, "activation_energy_abs_error": 19.981998632545583, "enthalpy_of_reaction_pred": 16.912569879961666, "enthalpy_of_reaction_ref": 20.831116928398842, "enthalpy_of_reaction_abs_error": 3.9185470484371763 }, "009705": { "activation_energy_pred": 95.14728061622009, "activation_energy_ref": 93.71609067698591, "activation_energy_abs_error": 1.431189939234173, "enthalpy_of_reaction_pred": 83.78590710830758, "enthalpy_of_reaction_ref": 82.64120793837355, "enthalpy_of_reaction_abs_error": 1.1446991699340288 }, "004826": { "activation_energy_pred": 88.66150148780434, "activation_energy_ref": 64.3590539158613, "activation_energy_abs_error": 24.30244757194305, "enthalpy_of_reaction_pred": 9.841269024676876, "enthalpy_of_reaction_ref": 10.580784557881998, "enthalpy_of_reaction_abs_error": 0.7395155332051218 }, "001568": { "activation_energy_pred": 98.23252971548936, "activation_energy_ref": 69.07452934619505, "activation_energy_abs_error": 29.158000369294314, "enthalpy_of_reaction_pred": 11.744214637001278, "enthalpy_of_reaction_ref": 14.406410296389367, "enthalpy_of_reaction_abs_error": 2.6621956593880896 }, "000688": { "activation_energy_pred": 121.33811786037404, "activation_energy_ref": 111.77166785401641, "activation_energy_abs_error": 9.566450006357627, "enthalpy_of_reaction_pred": 44.758632005832624, "enthalpy_of_reaction_ref": 48.082258578098845, "enthalpy_of_reaction_abs_error": 3.323626572266221 }, "004228": { "activation_energy_pred": 116.99174504171242, "activation_energy_ref": 125.07696924428456, "activation_energy_abs_error": 8.085224202572135, "enthalpy_of_reaction_pred": 108.13009890620015, "enthalpy_of_reaction_ref": 106.8308039555559, "enthalpy_of_reaction_abs_error": 1.2992949506442528 }, "003831": { "activation_energy_pred": 103.063083962159, "activation_energy_ref": 72.5728841193777, "activation_energy_abs_error": 30.490199842781294, "enthalpy_of_reaction_pred": -5.8439572354836855, "enthalpy_of_reaction_ref": -7.215343816526001, "enthalpy_of_reaction_abs_error": 1.3713865810423158 }, "009537": { "activation_energy_pred": 110.91132710885722, "activation_energy_ref": 95.82061631185934, "activation_energy_abs_error": 15.090710796997882, "enthalpy_of_reaction_pred": 90.9585482624534, "enthalpy_of_reaction_ref": 71.74686450071749, "enthalpy_of_reaction_abs_error": 19.211683761735912 }, "003469": { "activation_energy_pred": 65.39827287796652, "activation_energy_ref": 66.91839099628851, "activation_energy_abs_error": 1.5201181183219887, "enthalpy_of_reaction_pred": 53.44011761000729, "enthalpy_of_reaction_ref": 50.78952875256073, "enthalpy_of_reaction_abs_error": 2.6505888574465644 }, "008081": { "activation_energy_pred": 134.0844754529826, "activation_energy_ref": 102.23913739493582, "activation_energy_abs_error": 31.845338058046764, "enthalpy_of_reaction_pred": 8.264864375436446, "enthalpy_of_reaction_ref": 8.236290335538797, "enthalpy_of_reaction_abs_error": 0.028574039897648618 }, "010842": { "activation_energy_pred": 109.4475227916555, "activation_energy_ref": 98.75240993264015, "activation_energy_abs_error": 10.695112859015353, "enthalpy_of_reaction_pred": 3.51313036121428, "enthalpy_of_reaction_ref": 4.942267762613483, "enthalpy_of_reaction_abs_error": 1.4291374013992026 }, "009153": { "activation_energy_pred": 101.3402988811722, "activation_energy_ref": 97.91221236548154, "activation_energy_abs_error": 3.4280865156906657, "enthalpy_of_reaction_pred": 73.52801685489248, "enthalpy_of_reaction_ref": 72.68856103139115, "enthalpy_of_reaction_abs_error": 0.8394558235013392 }, "006927": { "activation_energy_pred": 187.11923186748754, "activation_energy_ref": 129.65350190844038, "activation_energy_abs_error": 57.46572995904717, "enthalpy_of_reaction_pred": 87.80573896394344, "enthalpy_of_reaction_ref": 84.85289348769584, "enthalpy_of_reaction_abs_error": 2.952845476247603 }, "006329": { "activation_energy_pred": 92.21967198184575, "activation_energy_ref": 59.18744820341817, "activation_energy_abs_error": 33.03222377842758, "enthalpy_of_reaction_pred": -18.218733732181136, "enthalpy_of_reaction_ref": -19.193776409723796, "enthalpy_of_reaction_abs_error": 0.9750426775426604 }, "002789": { "activation_energy_pred": 77.42398834522464, "activation_energy_ref": 61.681530826957896, "activation_energy_abs_error": 15.742457518266747, "enthalpy_of_reaction_pred": 29.163486011355417, "enthalpy_of_reaction_ref": 29.173560025752522, "enthalpy_of_reaction_abs_error": 0.010074014397105202 }, "009361": { "activation_energy_pred": 53.597758074931335, "activation_energy_ref": 60.89159613929223, "activation_energy_abs_error": 7.293838064360898, "enthalpy_of_reaction_pred": -3.0852490992692765, "enthalpy_of_reaction_ref": -0.6401665677258279, "enthalpy_of_reaction_abs_error": 2.4450825315434486 }, "001930": { "activation_energy_pred": 93.99875722886645, "activation_energy_ref": 73.74566728048376, "activation_energy_abs_error": 20.253089948382694, "enthalpy_of_reaction_pred": 54.92644199359347, "enthalpy_of_reaction_ref": 15.100875319709303, "enthalpy_of_reaction_abs_error": 39.82556667388417 }, "000218": { "activation_energy_pred": 129.9070031324518, "activation_energy_ref": 137.83432975842152, "activation_energy_abs_error": 7.927326625969727, "enthalpy_of_reaction_pred": 24.299151665065438, "enthalpy_of_reaction_ref": 22.900113605661318, "enthalpy_of_reaction_abs_error": 1.3990380594041198 }, "008849": { "activation_energy_pred": 70.57788815413369, "activation_energy_ref": 108.18170893739443, "activation_energy_abs_error": 37.603820783260744, "enthalpy_of_reaction_pred": 10.291670353035443, "enthalpy_of_reaction_ref": 14.135964955406962, "enthalpy_of_reaction_abs_error": 3.8442946023715194 }, "011158": { "activation_energy_pred": 124.1306060962088, "activation_energy_ref": 110.65859121314134, "activation_energy_abs_error": 13.472014883067459, "enthalpy_of_reaction_pred": 45.839595193916466, "enthalpy_of_reaction_ref": 49.962885828717845, "enthalpy_of_reaction_abs_error": 4.1232906348013785 }, "007801": { "activation_energy_pred": 146.08767085379804, "activation_energy_ref": 124.5984981196525, "activation_energy_abs_error": 21.48917273414554, "enthalpy_of_reaction_pred": 19.367257119505666, "enthalpy_of_reaction_ref": 19.228595842403593, "enthalpy_of_reaction_abs_error": 0.13866127710207365 }, "008075": { "activation_energy_pred": 99.67381396624842, "activation_energy_ref": 74.82016984859365, "activation_energy_abs_error": 24.853644117654767, "enthalpy_of_reaction_pred": 19.029456123244017, "enthalpy_of_reaction_ref": 18.332589090656256, "enthalpy_of_reaction_abs_error": 0.6968670325877611 }, "008247": { "activation_energy_pred": 86.67973564303247, "activation_energy_ref": 83.67582475079689, "activation_energy_abs_error": 3.003910892235581, "enthalpy_of_reaction_pred": 98.95317184086889, "enthalpy_of_reaction_ref": 72.80161056132056, "enthalpy_of_reaction_abs_error": 26.151561279548332 }, "009395": { "activation_energy_pred": 107.12795595062198, "activation_energy_ref": 94.77940575563116, "activation_energy_abs_error": 12.348550194990821, "enthalpy_of_reaction_pred": 24.794593126280233, "enthalpy_of_reaction_ref": 23.539348447375232, "enthalpy_of_reaction_abs_error": 1.255244678905001 }, "005558": { "activation_energy_pred": 130.41370462684426, "activation_energy_ref": 82.17916676824098, "activation_energy_abs_error": 48.23453785860329, "enthalpy_of_reaction_pred": -4.278812619450036, "enthalpy_of_reaction_ref": -2.6077420926303603, "enthalpy_of_reaction_abs_error": 1.6710705268196762 }, "000816": { "activation_energy_pred": 108.1638790058496, "activation_energy_ref": 71.10920527251437, "activation_energy_abs_error": 37.05467373333522, "enthalpy_of_reaction_pred": 81.10601920456975, "enthalpy_of_reaction_ref": 60.865220975800185, "enthalpy_of_reaction_abs_error": 20.240798228769563 }, "002319": { "activation_energy_pred": 104.12152708380017, "activation_energy_ref": 87.46637578582158, "activation_energy_abs_error": 16.65515129797859, "enthalpy_of_reaction_pred": 55.65834415217978, "enthalpy_of_reaction_ref": 60.46437371149659, "enthalpy_of_reaction_abs_error": 4.806029559316812 }, "008623": { "activation_energy_pred": 67.3124785234977, "activation_energy_ref": 52.22868051397381, "activation_energy_abs_error": 15.083798009523889, "enthalpy_of_reaction_pred": 20.718461104581365, "enthalpy_of_reaction_ref": 21.407361806632252, "enthalpy_of_reaction_abs_error": 0.688900702050887 }, "005900": { "activation_energy_pred": 113.39979444802157, "activation_energy_ref": 74.95075644791359, "activation_energy_abs_error": 38.449038000107976, "enthalpy_of_reaction_pred": 102.7590630655177, "enthalpy_of_reaction_ref": 68.61837572068907, "enthalpy_of_reaction_abs_error": 34.14068734482862 }, "002917": { "activation_energy_pred": 114.36815730400849, "activation_energy_ref": 96.99627051697462, "activation_energy_abs_error": 17.371886787033873, "enthalpy_of_reaction_pred": 43.21600745621254, "enthalpy_of_reaction_ref": 44.05212054410367, "enthalpy_of_reaction_abs_error": 0.8361130878911354 }, "007459": { "activation_energy_pred": 116.36118318198714, "activation_energy_ref": 113.36968185333535, "activation_energy_abs_error": 2.9915013286517933, "enthalpy_of_reaction_pred": 72.19933293623035, "enthalpy_of_reaction_ref": 75.57774876843905, "enthalpy_of_reaction_abs_error": 3.3784158322087023 }, "008411": { "activation_energy_pred": 97.0389661953086, "activation_energy_ref": 76.60795789174153, "activation_energy_abs_error": 20.43100830356707, "enthalpy_of_reaction_pred": 85.8014530527289, "enthalpy_of_reaction_ref": 71.6982007662591, "enthalpy_of_reaction_abs_error": 14.103252286469797 }, "001133": { "activation_energy_pred": 129.4678618373, "activation_energy_ref": 98.96225317192147, "activation_energy_abs_error": 30.50560866537853, "enthalpy_of_reaction_pred": 21.979584824031917, "enthalpy_of_reaction_ref": 20.314423324598465, "enthalpy_of_reaction_abs_error": 1.6651614994334523 }, "005593": { "activation_energy_pred": 78.18967060340219, "activation_energy_ref": 61.06212578591658, "activation_energy_abs_error": 17.127544817485614, "enthalpy_of_reaction_pred": 20.831061436678283, "enthalpy_of_reaction_ref": 21.013981842115754, "enthalpy_of_reaction_abs_error": 0.18292040543747135 }, "004441": { "activation_energy_pred": 97.82716851995792, "activation_energy_ref": 69.56433278950863, "activation_energy_abs_error": 28.262835730449297, "enthalpy_of_reaction_pred": 63.180046335823135, "enthalpy_of_reaction_ref": 66.0989868332399, "enthalpy_of_reaction_abs_error": 2.91894049741677 }, "010273": { "activation_energy_pred": 85.41861192361102, "activation_energy_ref": 76.11362113192445, "activation_energy_abs_error": 9.304990791686578, "enthalpy_of_reaction_pred": 4.25629255300737, "enthalpy_of_reaction_ref": -1.8635021412046626, "enthalpy_of_reaction_abs_error": 6.1197946942120325 }, "006316": { "activation_energy_pred": 84.04488787209266, "activation_energy_ref": 72.14040880996617, "activation_energy_abs_error": 11.904479062126484, "enthalpy_of_reaction_pred": 72.69477439741604, "enthalpy_of_reaction_ref": 40.531326974218246, "enthalpy_of_reaction_abs_error": 32.163447423197795 }, "003664": { "activation_energy_pred": 124.19816629547859, "activation_energy_ref": 118.25887794137816, "activation_energy_abs_error": 5.939288354100427, "enthalpy_of_reaction_pred": 45.32163366631721, "enthalpy_of_reaction_ref": 41.19456242083106, "enthalpy_of_reaction_abs_error": 4.12707124548615 }, "010041": { "activation_energy_pred": 139.51181145972805, "activation_energy_ref": 119.1226281345298, "activation_energy_abs_error": 20.389183325198246, "enthalpy_of_reaction_pred": 58.64225295255892, "enthalpy_of_reaction_ref": 61.241707695648074, "enthalpy_of_reaction_abs_error": 2.5994547430891544 }, "008882": { "activation_energy_pred": 95.84540267515695, "activation_energy_ref": 71.80491295267711, "activation_energy_abs_error": 24.040489722479833, "enthalpy_of_reaction_pred": 43.17096732338541, "enthalpy_of_reaction_ref": 46.25462481431896, "enthalpy_of_reaction_abs_error": 3.083657490933547 }, "009950": { "activation_energy_pred": 59.49801547644893, "activation_energy_ref": 54.652292194688926, "activation_energy_abs_error": 4.8457232817600016, "enthalpy_of_reaction_pred": 12.363516463490669, "enthalpy_of_reaction_ref": 2.380410729761934, "enthalpy_of_reaction_abs_error": 9.983105733728735 }, "011193": { "activation_energy_pred": 106.9928355521115, "activation_energy_ref": 86.28782920140657, "activation_energy_abs_error": 20.705006350704934, "enthalpy_of_reaction_pred": -1.1710434537380934, "enthalpy_of_reaction_ref": -0.11081258422927931, "enthalpy_of_reaction_abs_error": 1.060230869508814 }, "006124": { "activation_energy_pred": 94.59553898897138, "activation_energy_ref": 85.97357955915504, "activation_energy_abs_error": 8.621959429816343, "enthalpy_of_reaction_pred": 60.81543936190428, "enthalpy_of_reaction_ref": 64.23263994065928, "enthalpy_of_reaction_abs_error": 3.4172005787550006 }, "003456": { "activation_energy_pred": 73.91085798401036, "activation_energy_ref": 67.06807622217457, "activation_energy_abs_error": 6.842781761835795, "enthalpy_of_reaction_pred": -3.040208966413047, "enthalpy_of_reaction_ref": 0.5651976998487953, "enthalpy_of_reaction_abs_error": 3.6054066662618425 }, "002584": { "activation_energy_pred": 95.3837413135916, "activation_energy_ref": 83.16456920662313, "activation_energy_abs_error": 12.219172106968472, "enthalpy_of_reaction_pred": 22.463766252010828, "enthalpy_of_reaction_ref": 21.4445516562555, "enthalpy_of_reaction_abs_error": 1.0192145957553294 }, "006918": { "activation_energy_pred": 110.16816491703503, "activation_energy_ref": 91.66131876051077, "activation_energy_abs_error": 18.50684615652426, "enthalpy_of_reaction_pred": 1.1260033209109679, "enthalpy_of_reaction_ref": -0.9550680668035056, "enthalpy_of_reaction_abs_error": 2.0810713877144735 }, "001301": { "activation_energy_pred": 150.88444500084734, "activation_energy_ref": 142.8246707690414, "activation_energy_abs_error": 8.059774231805932, "enthalpy_of_reaction_pred": 3.7495910586148966, "enthalpy_of_reaction_ref": 7.980402900051558, "enthalpy_of_reaction_abs_error": 4.230811841436662 }, "004673": { "activation_energy_pred": 90.17034593783319, "activation_energy_ref": 83.56569527334068, "activation_energy_abs_error": 6.60465066449251, "enthalpy_of_reaction_pred": 98.5140305457171, "enthalpy_of_reaction_ref": 70.22244499804219, "enthalpy_of_reaction_abs_error": 28.291585547674913 }, "006540": { "activation_energy_pred": 70.03740656009177, "activation_energy_ref": 68.72917424867046, "activation_energy_abs_error": 1.3082323114213068, "enthalpy_of_reaction_pred": 50.444948776392266, "enthalpy_of_reaction_ref": 40.28481164330151, "enthalpy_of_reaction_abs_error": 10.160137133090757 }, "007492": { "activation_energy_pred": 83.72960694224457, "activation_energy_ref": 78.41245531928143, "activation_energy_abs_error": 5.317151622963138, "enthalpy_of_reaction_pred": -17.745812337409006, "enthalpy_of_reaction_ref": -22.945350008958485, "enthalpy_of_reaction_abs_error": 5.1995376715494785 }, "010425": { "activation_energy_pred": 88.39126069078338, "activation_energy_ref": 49.726964488916565, "activation_energy_abs_error": 38.66429620186682, "enthalpy_of_reaction_pred": 39.6127968293149, "enthalpy_of_reaction_ref": -1.061252329556737, "enthalpy_of_reaction_abs_error": 40.67404915887164 }, "009508": { "activation_energy_pred": 96.27328393710195, "activation_energy_ref": 90.64184343745, "activation_energy_abs_error": 5.631440499651944, "enthalpy_of_reaction_pred": 50.017067514476366, "enthalpy_of_reaction_ref": 60.64622607600177, "enthalpy_of_reaction_abs_error": 10.6291585615254 }, "003032": { "activation_energy_pred": 77.35642814595485, "activation_energy_ref": 53.19202643443714, "activation_energy_abs_error": 24.164401711517712, "enthalpy_of_reaction_pred": 30.37956959794974, "enthalpy_of_reaction_ref": 25.49839486379642, "enthalpy_of_reaction_abs_error": 4.881174734153319 }, "001765": { "activation_energy_pred": 104.08774698417983, "activation_energy_ref": 86.19204389976221, "activation_energy_abs_error": 17.89570308441762, "enthalpy_of_reaction_pred": 80.59931771014817, "enthalpy_of_reaction_ref": 80.05674638360506, "enthalpy_of_reaction_abs_error": 0.5425713265431114 }, "004217": { "activation_energy_pred": 192.26506704397616, "activation_energy_ref": 135.64747055378393, "activation_energy_abs_error": 56.61759649019223, "enthalpy_of_reaction_pred": 114.3005971047387, "enthalpy_of_reaction_ref": 68.59885628623306, "enthalpy_of_reaction_abs_error": 45.70174081850564 }, "004819": { "activation_energy_pred": 99.2571927375102, "activation_energy_ref": 54.13860580441542, "activation_energy_abs_error": 45.118586933094775, "enthalpy_of_reaction_pred": 15.58388596129953, "enthalpy_of_reaction_ref": 16.13547443630523, "enthalpy_of_reaction_abs_error": 0.5515884750057012 }, "000485": { "activation_energy_pred": 81.52264043327887, "activation_energy_ref": 67.32438132798416, "activation_energy_abs_error": 14.19825910529471, "enthalpy_of_reaction_pred": 31.122731789713725, "enthalpy_of_reaction_ref": 32.83923661726294, "enthalpy_of_reaction_abs_error": 1.7165048275492154 }, "001557": { "activation_energy_pred": 112.80301268794574, "activation_energy_ref": 114.72536450394546, "activation_energy_abs_error": 1.9223518159997184, "enthalpy_of_reaction_pred": 17.880932735919487, "enthalpy_of_reaction_ref": 17.882628669700352, "enthalpy_of_reaction_abs_error": 0.0016959337808657438 }, "004025": { "activation_energy_pred": 106.80141498753801, "activation_energy_ref": 99.82854954744107, "activation_energy_abs_error": 6.972865440096939, "enthalpy_of_reaction_pred": 65.69103374140104, "enthalpy_of_reaction_ref": 68.79715937565197, "enthalpy_of_reaction_abs_error": 3.1061256342509296 }, "006772": { "activation_energy_pred": 71.56877107653418, "activation_energy_ref": 52.38517660202342, "activation_energy_abs_error": 19.183594474510755, "enthalpy_of_reaction_pred": 8.107223910483299, "enthalpy_of_reaction_ref": 7.92825115431333, "enthalpy_of_reaction_abs_error": 0.17897275616996922 }, "010617": { "activation_energy_pred": 82.71620395345963, "activation_energy_ref": 73.12512858083937, "activation_energy_abs_error": 9.591075372620253, "enthalpy_of_reaction_pred": 14.075041511270683, "enthalpy_of_reaction_ref": 15.94060307048494, "enthalpy_of_reaction_abs_error": 1.8655615592142567 }, "003200": { "activation_energy_pred": 111.24912810508977, "activation_energy_ref": 86.15146794635803, "activation_energy_abs_error": 25.097660158731742, "enthalpy_of_reaction_pred": 86.45453497883864, "enthalpy_of_reaction_ref": 52.828226073121186, "enthalpy_of_reaction_abs_error": 33.62630890571745 }, "002928": { "activation_energy_pred": 73.392896456382, "activation_energy_ref": 50.96547041719896, "activation_energy_abs_error": 22.427426039183047, "enthalpy_of_reaction_pred": 29.501287007617066, "enthalpy_of_reaction_ref": 26.278914650698425, "enthalpy_of_reaction_abs_error": 3.2223723569186404 }, "011503": { "activation_energy_pred": 35.018703280045884, "activation_energy_ref": 36.997178810910555, "activation_energy_abs_error": 1.9784755308646709, "enthalpy_of_reaction_pred": 31.145251856156392, "enthalpy_of_reaction_ref": 32.557257276028395, "enthalpy_of_reaction_abs_error": 1.4120054198720027 }, "007466": { "activation_energy_pred": 138.27320780674927, "activation_energy_ref": 108.35618599501322, "activation_energy_abs_error": 29.91702181173605, "enthalpy_of_reaction_pred": 48.03530166967539, "enthalpy_of_reaction_ref": 49.99394936635508, "enthalpy_of_reaction_abs_error": 1.9586476966796909 }, "002114": { "activation_energy_pred": 91.22878905947437, "activation_energy_ref": 87.01160738742328, "activation_energy_abs_error": 4.217181672051083, "enthalpy_of_reaction_pred": 100.70973702144693, "enthalpy_of_reaction_ref": 63.999513778981054, "enthalpy_of_reaction_abs_error": 36.71022324246587 }, "000643": { "activation_energy_pred": 98.32260998117272, "activation_energy_ref": 70.65229342732346, "activation_energy_abs_error": 27.67031655384926, "enthalpy_of_reaction_pred": 65.21811234665802, "enthalpy_of_reaction_ref": 65.2666121753573, "enthalpy_of_reaction_abs_error": 0.048499828699277714 }, "001791": { "activation_energy_pred": 61.81758231751155, "activation_energy_ref": 50.427086823707214, "activation_energy_abs_error": 11.390495493804337, "enthalpy_of_reaction_pred": -0.5404815940419212, "enthalpy_of_reaction_ref": -0.4485348449961748, "enthalpy_of_reaction_abs_error": 0.0919467490457464 }, "005331": { "activation_energy_pred": 130.77402568954858, "activation_energy_ref": 123.99700483394554, "activation_energy_abs_error": 6.777020855603041, "enthalpy_of_reaction_pred": 49.881947115965886, "enthalpy_of_reaction_ref": 44.5062224646681, "enthalpy_of_reaction_abs_error": 5.375724651297787 }, "000471": { "activation_energy_pred": 103.58104548975825, "activation_energy_ref": 94.16323929085047, "activation_energy_abs_error": 9.417806198907783, "enthalpy_of_reaction_pred": 24.11899113372783, "enthalpy_of_reaction_ref": 23.457726598746376, "enthalpy_of_reaction_abs_error": 0.6612645349814557 }, "005103": { "activation_energy_pred": 69.54196509887697, "activation_energy_ref": 55.48423525155522, "activation_energy_abs_error": 14.057729847321752, "enthalpy_of_reaction_pred": 6.485779128386639, "enthalpy_of_reaction_ref": 8.145916738139931, "enthalpy_of_reaction_abs_error": 1.660137609753292 }, "006786": { "activation_energy_pred": 78.07707027133438, "activation_energy_ref": 60.4396506549092, "activation_energy_abs_error": 17.637419616425177, "enthalpy_of_reaction_pred": -4.661653748538811, "enthalpy_of_reaction_ref": -2.6339509661775082, "enthalpy_of_reaction_abs_error": 2.0277027823613025 }, "011731": { "activation_energy_pred": 105.66415163342026, "activation_energy_ref": 95.1964257582149, "activation_energy_abs_error": 10.46772587520536, "enthalpy_of_reaction_pred": 46.62779751853668, "enthalpy_of_reaction_ref": 15.412582795601338, "enthalpy_of_reaction_abs_error": 31.215214722935343 }, "007654": { "activation_energy_pred": 93.4807957012672, "activation_energy_ref": 70.87627564676222, "activation_energy_abs_error": 22.604520054504974, "enthalpy_of_reaction_pred": 93.0529144393222, "enthalpy_of_reaction_ref": 59.28039716236526, "enthalpy_of_reaction_abs_error": 33.77251727695693 }, "002326": { "activation_energy_pred": 104.81964914276614, "activation_energy_ref": 84.01631972481846, "activation_energy_abs_error": 20.80332941794768, "enthalpy_of_reaction_pred": 13.984961245616432, "enthalpy_of_reaction_ref": 16.218143472651718, "enthalpy_of_reaction_abs_error": 2.233182227035286 }, "000015": { "activation_energy_pred": 61.11946025854559, "activation_energy_ref": 53.378421779110795, "activation_energy_abs_error": 7.741038479434792, "enthalpy_of_reaction_pred": 1.035923055227613, "enthalpy_of_reaction_ref": 1.1630064383789431, "enthalpy_of_reaction_abs_error": 0.12708338315133005 }, "005567": { "activation_energy_pred": 121.18047739545, "activation_energy_ref": 114.56455002134317, "activation_energy_abs_error": 6.615927374106832, "enthalpy_of_reaction_pred": 35.70556530577596, "enthalpy_of_reaction_ref": 37.01501338250819, "enthalpy_of_reaction_abs_error": 1.3094480767322239 }, "000829": { "activation_energy_pred": 152.29194915198605, "activation_energy_ref": 144.68582414239063, "activation_energy_abs_error": 7.6061250095954165, "enthalpy_of_reaction_pred": 29.7264876718109, "enthalpy_of_reaction_ref": 28.45864139465266, "enthalpy_of_reaction_abs_error": 1.2678462771582417 }, "010287": { "activation_energy_pred": 50.06210764730349, "activation_energy_ref": 72.72361433680635, "activation_energy_abs_error": 22.661506689502858, "enthalpy_of_reaction_pred": 6.102937999297865, "enthalpy_of_reaction_ref": 49.79807593071018, "enthalpy_of_reaction_abs_error": 43.69513793141232 }, "007230": { "activation_energy_pred": 63.348946833924856, "activation_energy_ref": 62.24608890642412, "activation_energy_abs_error": 1.102857927500736, "enthalpy_of_reaction_pred": 5.337255741062108, "enthalpy_of_reaction_ref": 7.649510201154044, "enthalpy_of_reaction_abs_error": 2.3122544600919355 }, "011355": { "activation_energy_pred": 94.51671875649481, "activation_energy_ref": 79.23498008679599, "activation_energy_abs_error": 15.281738669698825, "enthalpy_of_reaction_pred": 51.39079156596563, "enthalpy_of_reaction_ref": 55.492479031468974, "enthalpy_of_reaction_abs_error": 4.101687465503346 }, "003690": { "activation_energy_pred": 69.30550440150546, "activation_energy_ref": 53.52678440333693, "activation_energy_abs_error": 15.778719998168526, "enthalpy_of_reaction_pred": -25.33507472029305, "enthalpy_of_reaction_ref": -23.32826311586541, "enthalpy_of_reaction_abs_error": 2.0068116044276394 }, "008278": { "activation_energy_pred": 119.94187374247122, "activation_energy_ref": 105.1304494398355, "activation_energy_abs_error": 14.811424302635714, "enthalpy_of_reaction_pred": 15.583885961270425, "enthalpy_of_reaction_ref": 16.928497474553296, "enthalpy_of_reaction_abs_error": 1.3446115132828709 }, "002742": { "activation_energy_pred": 114.10917654019431, "activation_energy_ref": 77.8539576633193, "activation_energy_abs_error": 36.255218876875006, "enthalpy_of_reaction_pred": 101.88078047521412, "enthalpy_of_reaction_ref": 71.90055455474067, "enthalpy_of_reaction_abs_error": 29.98022592047346 }, "007002": { "activation_energy_pred": 89.47222387886723, "activation_energy_ref": 88.68948915827787, "activation_energy_abs_error": 0.7827347205893602, "enthalpy_of_reaction_pred": 19.885218647134025, "enthalpy_of_reaction_ref": 19.638947992381873, "enthalpy_of_reaction_abs_error": 0.24627065475215204 }, "008876": { "activation_energy_pred": 118.52310955812573, "activation_energy_ref": 110.13669373618905, "activation_energy_abs_error": 8.38641582193668, "enthalpy_of_reaction_pred": 58.70981315182871, "enthalpy_of_reaction_ref": 57.48500928946305, "enthalpy_of_reaction_abs_error": 1.2248038623656612 }, "011167": { "activation_energy_pred": 106.09203289536526, "activation_energy_ref": 133.72137252500397, "activation_energy_abs_error": 27.629339629638707, "enthalpy_of_reaction_pred": 67.7403597854427, "enthalpy_of_reaction_ref": 68.38317375772749, "enthalpy_of_reaction_abs_error": 0.6428139722847845 }, "010889": { "activation_energy_pred": 84.11244807136245, "activation_energy_ref": 73.42897148089833, "activation_energy_abs_error": 10.683476590464124, "enthalpy_of_reaction_pred": 65.06047188170487, "enthalpy_of_reaction_ref": 51.68898109594011, "enthalpy_of_reaction_abs_error": 13.371490785764763 }, "002570": { "activation_energy_pred": 162.59487953822827, "activation_energy_ref": 149.55113602845813, "activation_energy_abs_error": 13.043743509770138, "enthalpy_of_reaction_pred": 129.8957430992159, "enthalpy_of_reaction_ref": 86.82114496582653, "enthalpy_of_reaction_abs_error": 43.07459813338937 }, "009198": { "activation_energy_pred": 114.71721833347692, "activation_energy_ref": 89.97315336487372, "activation_energy_abs_error": 24.744064968603197, "enthalpy_of_reaction_pred": 17.925972868746612, "enthalpy_of_reaction_ref": 9.079218447383028, "enthalpy_of_reaction_abs_error": 8.846754421363585 }, "000227": { "activation_energy_pred": 86.16177411540411, "activation_energy_ref": 92.65707033581566, "activation_energy_abs_error": 6.4952962204115465, "enthalpy_of_reaction_pred": 82.69368388704606, "enthalpy_of_reaction_ref": 78.41339903071639, "enthalpy_of_reaction_abs_error": 4.280284856329672 }, "005755": { "activation_energy_pred": 88.12101989376242, "activation_energy_ref": 67.13751930461149, "activation_energy_abs_error": 20.983500589150935, "enthalpy_of_reaction_pred": -7.273981453035958, "enthalpy_of_reaction_ref": -3.201295877835946, "enthalpy_of_reaction_abs_error": 4.072685575200012 }, "004687": { "activation_energy_pred": 108.3440395371581, "activation_energy_ref": 113.83935441702488, "activation_energy_abs_error": 5.495314879866783, "enthalpy_of_reaction_pred": 45.513054230832495, "enthalpy_of_reaction_ref": 25.086819195974385, "enthalpy_of_reaction_abs_error": 20.42623503485811 }, "009959": { "activation_energy_pred": 81.17357940381044, "activation_energy_ref": 76.22641570470296, "activation_energy_abs_error": 4.947163699107477, "enthalpy_of_reaction_pred": 51.109290735737886, "enthalpy_of_reaction_ref": 41.80735803034622, "enthalpy_of_reaction_abs_error": 9.301932705391664 }, "010048": { "activation_energy_pred": 109.98800438566832, "activation_energy_ref": 79.66722277840017, "activation_energy_abs_error": 30.320781607268145, "enthalpy_of_reaction_pred": 0.22520066416473128, "enthalpy_of_reaction_ref": -1.9297244686458725, "enthalpy_of_reaction_abs_error": 2.154925132810604 }, "009165": { "activation_energy_pred": 103.32206472594407, "activation_energy_ref": 90.38783947157208, "activation_energy_abs_error": 12.934225254371995, "enthalpy_of_reaction_pred": 95.37248128038482, "enthalpy_of_reaction_ref": 78.77458550143638, "enthalpy_of_reaction_abs_error": 16.59789577894844 }, "006911": { "activation_energy_pred": 149.7359216135228, "activation_energy_ref": 125.42842549071065, "activation_energy_abs_error": 24.307496122812154, "enthalpy_of_reaction_pred": 101.36281894758577, "enthalpy_of_reaction_ref": 72.73039670995786, "enthalpy_of_reaction_abs_error": 28.632422237627907 }, "010874": { "activation_energy_pred": 93.79607663111528, "activation_energy_ref": 99.39375075878343, "activation_energy_abs_error": 5.597674127668142, "enthalpy_of_reaction_pred": -6.1254580657114275, "enthalpy_of_reaction_ref": -5.888539464678615, "enthalpy_of_reaction_abs_error": 0.23691860103281215 }, "001308": { "activation_energy_pred": 94.43789852404734, "activation_energy_ref": 90.5913067755173, "activation_energy_abs_error": 3.846591748530045, "enthalpy_of_reaction_pred": 108.0400186405459, "enthalpy_of_reaction_ref": 75.95873962563928, "enthalpy_of_reaction_abs_error": 32.08127901490661 }, "004448": { "activation_energy_pred": 95.58642191137187, "activation_energy_ref": 69.006052251847, "activation_energy_abs_error": 26.580369659524877, "enthalpy_of_reaction_pred": 55.63582408576622, "enthalpy_of_reaction_ref": 27.323914673761465, "enthalpy_of_reaction_abs_error": 28.311909412004752 }, "001906": { "activation_energy_pred": 86.67973564303247, "activation_energy_ref": 77.52180887872237, "activation_energy_abs_error": 9.157926764310105, "enthalpy_of_reaction_pred": -22.204785488167545, "enthalpy_of_reaction_ref": -21.33785220826394, "enthalpy_of_reaction_abs_error": 0.8669332799036056 }, "009357": { "activation_energy_pred": 102.08346107296529, "activation_energy_ref": 89.87321972369682, "activation_energy_abs_error": 12.210241349268472, "enthalpy_of_reaction_pred": 22.36242595312069, "enthalpy_of_reaction_ref": 17.037807173561305, "enthalpy_of_reaction_abs_error": 5.324618779559387 }, "008285": { "activation_energy_pred": 84.24756846987293, "activation_energy_ref": 74.53419891977683, "activation_energy_abs_error": 9.713369550096104, "enthalpy_of_reaction_pred": 5.427336006745463, "enthalpy_of_reaction_ref": 4.605108252319042, "enthalpy_of_reaction_abs_error": 0.8222277544264216 }, "004810": { "activation_energy_pred": 80.93711870640982, "activation_energy_ref": 66.3639039414993, "activation_energy_abs_error": 14.573214764910517, "enthalpy_of_reaction_pred": 55.75968445104081, "enthalpy_of_reaction_ref": 51.1819998951687, "enthalpy_of_reaction_abs_error": 4.577684555872111 }, "003209": { "activation_energy_pred": 99.85397449758602, "activation_energy_ref": 81.87369297115947, "activation_energy_abs_error": 17.980281526426552, "enthalpy_of_reaction_pred": 87.33281756917131, "enthalpy_of_reaction_ref": 79.71053498674883, "enthalpy_of_reaction_abs_error": 7.622282582422486 }, "009733": { "activation_energy_pred": 105.55155130135245, "activation_energy_ref": 123.09536951061455, "activation_energy_abs_error": 17.5438182092621, "enthalpy_of_reaction_pred": 9.480947962001665, "enthalpy_of_reaction_ref": 6.652479636046337, "enthalpy_of_reaction_abs_error": 2.8284683259553276 }, "003807": { "activation_energy_pred": 86.83737610795652, "activation_energy_ref": 92.59248850637232, "activation_energy_abs_error": 5.755112398415804, "enthalpy_of_reaction_pred": 107.43197684726329, "enthalpy_of_reaction_ref": 77.81497087763273, "enthalpy_of_reaction_abs_error": 29.617005969630554 }, "006549": { "activation_energy_pred": 105.84431216475787, "activation_energy_ref": 71.67776341093122, "activation_energy_abs_error": 34.166548753826646, "enthalpy_of_reaction_pred": 69.29424436829868, "enthalpy_of_reaction_ref": 55.45763129807892, "enthalpy_of_reaction_abs_error": 13.836613070219755 }, "009501": { "activation_energy_pred": 83.72960694227368, "activation_energy_ref": 96.73245600561495, "activation_energy_abs_error": 13.002849063341273, "enthalpy_of_reaction_pred": 73.59557705416228, "enthalpy_of_reaction_ref": 77.36307214273256, "enthalpy_of_reaction_abs_error": 3.7674950885702856 }, "005936": { "activation_energy_pred": 122.41908104842878, "activation_energy_ref": 127.7132679115166, "activation_energy_abs_error": 5.294186863087816, "enthalpy_of_reaction_pred": 76.02774422729271, "enthalpy_of_reaction_ref": 72.48708217931562, "enthalpy_of_reaction_abs_error": 3.5406620479770936 }, "000478": { "activation_energy_pred": 132.06892950856127, "activation_energy_ref": 136.5749747659138, "activation_energy_abs_error": 4.506045257352525, "enthalpy_of_reaction_pred": 24.33293176468578, "enthalpy_of_reaction_ref": 22.19025081821019, "enthalpy_of_reaction_abs_error": 2.1426809464755934 }, "011738": { "activation_energy_pred": 94.13387762740604, "activation_energy_ref": 91.36616109334864, "activation_energy_abs_error": 2.7677165340573993, "enthalpy_of_reaction_pred": -32.406375575548736, "enthalpy_of_reaction_ref": -33.21434149853303, "enthalpy_of_reaction_abs_error": 0.8079659229842946 }, "008615": { "activation_energy_pred": 113.0056932856969, "activation_energy_ref": 67.58365976178902, "activation_energy_abs_error": 45.422033523907885, "enthalpy_of_reaction_pred": 76.20790475863032, "enthalpy_of_reaction_ref": 37.62393537617754, "enthalpy_of_reaction_abs_error": 38.58396938245278 }, "002921": { "activation_energy_pred": 113.77137554393266, "activation_energy_ref": 104.2440179802652, "activation_energy_abs_error": 9.527357563667465, "enthalpy_of_reaction_pred": 16.845009680691874, "enthalpy_of_reaction_ref": 18.13649395594257, "enthalpy_of_reaction_abs_error": 1.2914842752506956 }, "008427": { "activation_energy_pred": 100.25933569308836, "activation_energy_ref": 71.46841446086182, "activation_energy_abs_error": 28.790921232226538, "enthalpy_of_reaction_pred": 10.291670353035443, "enthalpy_of_reaction_ref": 6.661402569443453, "enthalpy_of_reaction_abs_error": 3.6302677835919894 }, "001798": { "activation_energy_pred": 170.8147037808085, "activation_energy_ref": 131.63802696572384, "activation_energy_abs_error": 39.17667681508465, "enthalpy_of_reaction_pred": 119.78423327754717, "enthalpy_of_reaction_ref": 116.62009007218876, "enthalpy_of_reaction_abs_error": 3.164143205358414 }, "005338": { "activation_energy_pred": 95.32744114755769, "activation_energy_ref": 85.39282276245649, "activation_energy_abs_error": 9.934618385101203, "enthalpy_of_reaction_pred": 17.182810676953522, "enthalpy_of_reaction_ref": 21.54943101311801, "enthalpy_of_reaction_abs_error": 4.3666203361644875 }, "011952": { "activation_energy_pred": 114.80729859916028, "activation_energy_ref": 100.6101058543718, "activation_energy_abs_error": 14.197192744788481, "enthalpy_of_reaction_pred": 44.99509270323324, "enthalpy_of_reaction_ref": 44.898635876423214, "enthalpy_of_reaction_abs_error": 0.09645682681002654 }, "009191": { "activation_energy_pred": 101.61053967819316, "activation_energy_ref": 98.05438856224646, "activation_energy_abs_error": 3.5561511159467045, "enthalpy_of_reaction_pred": 97.5344076565234, "enthalpy_of_reaction_ref": 86.2892668255663, "enthalpy_of_reaction_abs_error": 11.245140830957098 }, "002579": { "activation_energy_pred": 109.58264319016598, "activation_energy_ref": 128.4111612699635, "activation_energy_abs_error": 18.828518079797504, "enthalpy_of_reaction_pred": 82.74998405307997, "enthalpy_of_reaction_ref": 91.71605747670401, "enthalpy_of_reaction_abs_error": 8.966073423624039 }, "007837": { "activation_energy_pred": 149.6233212814259, "activation_energy_ref": 123.03970233150176, "activation_energy_abs_error": 26.58361894992413, "enthalpy_of_reaction_pred": 109.31240239314502, "enthalpy_of_reaction_ref": 84.3950459632033, "enthalpy_of_reaction_abs_error": 24.91735642994172 }, "008043": { "activation_energy_pred": 106.97031548566883, "activation_energy_ref": 86.5474518869305, "activation_energy_abs_error": 20.42286359873833, "enthalpy_of_reaction_pred": 49.25138525624061, "enthalpy_of_reaction_ref": 22.603907370154047, "enthalpy_of_reaction_abs_error": 26.647477886086563 }, "010880": { "activation_energy_pred": 95.30492108114413, "activation_energy_ref": 68.08955254740431, "activation_energy_abs_error": 27.21536853373982, "enthalpy_of_reaction_pred": 98.48025044606766, "enthalpy_of_reaction_ref": 65.32363747322233, "enthalpy_of_reaction_abs_error": 33.15661297284532 }, "000820": { "activation_energy_pred": 121.9799397533061, "activation_energy_ref": 116.49180291849189, "activation_energy_abs_error": 5.488136834814213, "enthalpy_of_reaction_pred": 73.15643575901049, "enthalpy_of_reaction_ref": 67.48790677689249, "enthalpy_of_reaction_abs_error": 5.668528982118005 }, "007239": { "activation_energy_pred": 123.56760443578241, "activation_energy_ref": 117.30682417898788, "activation_energy_abs_error": 6.260780256794533, "enthalpy_of_reaction_pred": 58.867453616752755, "enthalpy_of_reaction_ref": 52.48982698065811, "enthalpy_of_reaction_abs_error": 6.3776266360946465 }, "008271": { "activation_energy_pred": 115.16761966183549, "activation_energy_ref": 126.32059935195139, "activation_energy_abs_error": 11.152979690115899, "enthalpy_of_reaction_pred": 22.2948657538509, "enthalpy_of_reaction_ref": 22.55776666296879, "enthalpy_of_reaction_abs_error": 0.26290090911788866 }, "003699": { "activation_energy_pred": 168.63025733825634, "activation_energy_ref": 122.40326040884247, "activation_energy_abs_error": 46.22699692941387, "enthalpy_of_reaction_pred": 64.0020287600637, "enthalpy_of_reaction_ref": 26.65795753034763, "enthalpy_of_reaction_abs_error": 37.344071229716064 }, "001753": { "activation_energy_pred": 104.70704881066922, "activation_energy_ref": 83.65632897341857, "activation_energy_abs_error": 21.050719837250654, "enthalpy_of_reaction_pred": 63.08996607013978, "enthalpy_of_reaction_ref": 58.11380005214596, "enthalpy_of_reaction_abs_error": 4.976166017993819 }, "000681": { "activation_energy_pred": 102.8153632315516, "activation_energy_ref": 90.62158944038674, "activation_energy_abs_error": 12.193773791164858, "enthalpy_of_reaction_pred": 90.3505064691708, "enthalpy_of_reaction_ref": 78.28768435204984, "enthalpy_of_reaction_abs_error": 12.062822117120959 }, "004221": { "activation_energy_pred": 93.21055490424624, "activation_energy_ref": 69.15010056039318, "activation_energy_abs_error": 24.060454343853053, "enthalpy_of_reaction_pred": 66.0851349037257, "enthalpy_of_reaction_ref": 53.07613642027718, "enthalpy_of_reaction_abs_error": 13.008998483448522 }, "010413": { "activation_energy_pred": 124.26572649471927, "activation_energy_ref": 120.83757067628903, "activation_energy_abs_error": 3.428155818430241, "enthalpy_of_reaction_pred": 65.84867420632509, "enthalpy_of_reaction_ref": 59.63434173466521, "enthalpy_of_reaction_abs_error": 6.214332471659873 }, "003838": { "activation_energy_pred": 58.822413483896526, "activation_energy_ref": 74.51192760534468, "activation_energy_abs_error": 15.689514121448155, "enthalpy_of_reaction_pred": -1.9930258780077565, "enthalpy_of_reaction_ref": 0.049547895265277475, "enthalpy_of_reaction_abs_error": 2.042573773273034 }, "006576": { "activation_energy_pred": 77.0186271496932, "activation_energy_ref": 66.56067138977232, "activation_energy_abs_error": 10.457955759920878, "enthalpy_of_reaction_pred": 9.435907829174539, "enthalpy_of_reaction_ref": 11.000328968191752, "enthalpy_of_reaction_abs_error": 1.5644211390172131 }, "003004": { "activation_energy_pred": 65.9049743723881, "activation_energy_ref": 49.93425834560185, "activation_energy_abs_error": 15.97071602678625, "enthalpy_of_reaction_pred": -4.064871988462983, "enthalpy_of_reaction_ref": -4.637918336928124, "enthalpy_of_reaction_abs_error": 0.5730463484651409 }, "010621": { "activation_energy_pred": 151.3348463292059, "activation_energy_ref": 116.8862825933029, "activation_energy_abs_error": 34.44856373590301, "enthalpy_of_reaction_pred": 94.31403815874364, "enthalpy_of_reaction_ref": 78.74087205406977, "enthalpy_of_reaction_abs_error": 15.573166104673874 }, "007696": { "activation_energy_pred": 86.09421391616343, "activation_energy_ref": 85.14910662581678, "activation_energy_abs_error": 0.9451072903466411, "enthalpy_of_reaction_pred": -0.06756019924068823, "enthalpy_of_reaction_ref": 2.479075295763323, "enthalpy_of_reaction_abs_error": 2.5466354950040113 }, "006744": { "activation_energy_pred": 131.44962768207188, "activation_energy_ref": 92.59463534169481, "activation_energy_abs_error": 38.854992340377066, "enthalpy_of_reaction_pred": 16.236967887409264, "enthalpy_of_reaction_ref": 18.211382628127467, "enthalpy_of_reaction_abs_error": 1.9744147407182027 }, "003236": { "activation_energy_pred": 99.15585243862006, "activation_energy_ref": 84.59944769152207, "activation_energy_abs_error": 14.556404747097986, "enthalpy_of_reaction_pred": -4.447713117551757, "enthalpy_of_reaction_ref": -1.8926770008692984, "enthalpy_of_reaction_abs_error": 2.5550361166824587 }, "001561": { "activation_energy_pred": 103.7949861207453, "activation_energy_ref": 114.10924692216213, "activation_energy_abs_error": 10.314260801416822, "enthalpy_of_reaction_pred": 34.18546082259854, "enthalpy_of_reaction_ref": 35.10116816608934, "enthalpy_of_reaction_abs_error": 0.9157073434907943 }, "004013": { "activation_energy_pred": 112.28505116034648, "activation_energy_ref": 111.42134476418141, "activation_energy_abs_error": 0.863706396165071, "enthalpy_of_reaction_pred": 96.9826660292747, "enthalpy_of_reaction_ref": 92.46843559818808, "enthalpy_of_reaction_abs_error": 4.514230431086617 }, "006320": { "activation_energy_pred": 73.46045665562269, "activation_energy_ref": 57.814750006538816, "activation_energy_abs_error": 15.645706649083877, "enthalpy_of_reaction_pred": 9.706148626166396, "enthalpy_of_reaction_ref": 11.30720995523734, "enthalpy_of_reaction_abs_error": 1.6010613290709443 }, "011397": { "activation_energy_pred": 83.32424574674224, "activation_energy_ref": 61.97988640781841, "activation_energy_abs_error": 21.344359338923823, "enthalpy_of_reaction_pred": 8.152264043339528, "enthalpy_of_reaction_ref": 9.066082289966289, "enthalpy_of_reaction_abs_error": 0.9138182466267608 }, "010245": { "activation_energy_pred": 109.53760305733886, "activation_energy_ref": 100.83737867072341, "activation_energy_abs_error": 8.700224386615446, "enthalpy_of_reaction_pred": 31.25785218825331, "enthalpy_of_reaction_ref": 32.040075971890474, "enthalpy_of_reaction_abs_error": 0.7822237836371642 }, "009368": { "activation_energy_pred": 36.39242733156425, "activation_energy_ref": 64.85495078971144, "activation_energy_abs_error": 28.46252345814719, "enthalpy_of_reaction_pred": 19.299696920264978, "enthalpy_of_reaction_ref": 21.613899326097453, "enthalpy_of_reaction_abs_error": 2.314202405832475 }, "002780": { "activation_energy_pred": 125.30164954994689, "activation_energy_ref": 102.96957333077444, "activation_energy_abs_error": 22.33207621917245, "enthalpy_of_reaction_pred": 16.450908518367214, "enthalpy_of_reaction_ref": 15.136916324991034, "enthalpy_of_reaction_abs_error": 1.3139921933761798 }, "003652": { "activation_energy_pred": 86.28563448070781, "activation_energy_ref": 72.14177615309018, "activation_energy_abs_error": 14.143858327617636, "enthalpy_of_reaction_pred": 17.43053140756092, "enthalpy_of_reaction_ref": 3.9871609784604516, "enthalpy_of_reaction_abs_error": 13.443370429100469 }, "001105": { "activation_energy_pred": 98.78427134270896, "activation_energy_ref": 70.9991634581238, "activation_energy_abs_error": 27.78510788458516, "enthalpy_of_reaction_pred": 81.54516049969243, "enthalpy_of_reaction_ref": 65.95695910509676, "enthalpy_of_reaction_abs_error": 15.588201394595671 }, "004477": { "activation_energy_pred": 160.5568135273934, "activation_energy_ref": 146.5476580497052, "activation_energy_abs_error": 14.009155477688182, "enthalpy_of_reaction_pred": 11.732954603794497, "enthalpy_of_reaction_ref": 15.00062309196801, "enthalpy_of_reaction_abs_error": 3.2676684881735127 }, "001939": { "activation_energy_pred": 85.10333099376294, "activation_energy_ref": 59.87611152528552, "activation_energy_abs_error": 25.227219468477415, "enthalpy_of_reaction_pred": 20.560820639657322, "enthalpy_of_reaction_ref": 21.21868546519545, "enthalpy_of_reaction_abs_error": 0.6578648255381268 }, "001337": { "activation_energy_pred": 95.80036254232982, "activation_energy_ref": 77.26699981821002, "activation_energy_abs_error": 18.533362724119797, "enthalpy_of_reaction_pred": 69.02400357127772, "enthalpy_of_reaction_ref": 27.069400730950292, "enthalpy_of_reaction_abs_error": 41.954602840327425 }, "004645": { "activation_energy_pred": 129.9633032985148, "activation_energy_ref": 58.49838986431132, "activation_energy_abs_error": 71.46491343420348, "enthalpy_of_reaction_pred": 120.21211453949218, "enthalpy_of_reaction_ref": 43.83692615519976, "enthalpy_of_reaction_abs_error": 76.37518838429241 }, "005797": { "activation_energy_pred": 58.78863338427618, "activation_energy_ref": 51.018525023479015, "activation_energy_abs_error": 7.770108360797167, "enthalpy_of_reaction_pred": -22.981727779610083, "enthalpy_of_reaction_ref": -21.389923067967175, "enthalpy_of_reaction_abs_error": 1.591804711642908 }, "009966": { "activation_energy_pred": 98.87435160839232, "activation_energy_ref": 60.338419261504896, "activation_energy_abs_error": 38.53593234688742, "enthalpy_of_reaction_pred": 24.209071399382083, "enthalpy_of_reaction_ref": 24.81807484483579, "enthalpy_of_reaction_abs_error": 0.609003445453709 }, "006112": { "activation_energy_pred": 87.49045803406625, "activation_energy_ref": 94.24238065734971, "activation_energy_abs_error": 6.751922623283463, "enthalpy_of_reaction_pred": 61.64868181938073, "enthalpy_of_reaction_ref": 54.910530970810214, "enthalpy_of_reaction_abs_error": 6.738150848570513 }, "010077": { "activation_energy_pred": 93.21055490424624, "activation_energy_ref": 52.47233571950346, "activation_energy_abs_error": 40.738219184742775, "enthalpy_of_reaction_pred": 46.706617751013255, "enthalpy_of_reaction_ref": 41.10536935701384, "enthalpy_of_reaction_abs_error": 5.601248393999413 }, "008088": { "activation_energy_pred": 75.21702183625894, "activation_energy_ref": 65.41184679049184, "activation_energy_abs_error": 9.8051750457671, "enthalpy_of_reaction_pred": 6.395698862732388, "enthalpy_of_reaction_ref": 7.843748535320628, "enthalpy_of_reaction_abs_error": 1.4480496725882404 }, "003460": { "activation_energy_pred": 84.60788953257725, "activation_energy_ref": 81.29928763690987, "activation_energy_abs_error": 3.3086018956673797, "enthalpy_of_reaction_pred": -7.927063379145693, "enthalpy_of_reaction_ref": -4.861722657456994, "enthalpy_of_reaction_abs_error": 3.065340721688699 }, "011363": { "activation_energy_pred": 121.09039712976664, "activation_energy_ref": 107.86403077177238, "activation_energy_abs_error": 13.226366357994266, "enthalpy_of_reaction_pred": 32.92433710314799, "enthalpy_of_reaction_ref": 35.01070270128548, "enthalpy_of_reaction_abs_error": 2.0863655981374905 }, "007206": { "activation_energy_pred": 194.70849425034248, "activation_energy_ref": 151.6911103624152, "activation_energy_abs_error": 43.01738388792728, "enthalpy_of_reaction_pred": 151.06460553218494, "enthalpy_of_reaction_ref": 123.73955709618167, "enthalpy_of_reaction_abs_error": 27.32504843600327 }, "002774": { "activation_energy_pred": 92.94031410722528, "activation_energy_ref": 84.31806285271887, "activation_energy_abs_error": 8.62225125450641, "enthalpy_of_reaction_pred": 57.49372956523439, "enthalpy_of_reaction_ref": 56.16147369713872, "enthalpy_of_reaction_abs_error": 1.3322558680956718 }, "000023": { "activation_energy_pred": 93.3569353359635, "activation_energy_ref": 69.1752938098216, "activation_energy_abs_error": 24.181641526141902, "enthalpy_of_reaction_pred": 8.03966371124261, "enthalpy_of_reaction_ref": 11.5976867157151, "enthalpy_of_reaction_abs_error": 3.5580230044724885 }, "004483": { "activation_energy_pred": 123.4550041036855, "activation_energy_ref": 99.66811621407396, "activation_energy_abs_error": 23.786887889611535, "enthalpy_of_reaction_pred": 12.780137692228891, "enthalpy_of_reaction_ref": 16.17904015845852, "enthalpy_of_reaction_abs_error": 3.3989024662296288 }, "005551": { "activation_energy_pred": 114.08665647378075, "activation_energy_ref": 109.03514996607555, "activation_energy_abs_error": 5.051506507705199, "enthalpy_of_reaction_pred": 67.9880805160501, "enthalpy_of_reaction_ref": 69.41279226914048, "enthalpy_of_reaction_abs_error": 1.424711753090378 }, "000211": { "activation_energy_pred": 106.59873438978684, "activation_energy_ref": 79.52275661131716, "activation_energy_abs_error": 27.075977778469678, "enthalpy_of_reaction_pred": 76.74838635267224, "enthalpy_of_reaction_ref": 47.163553491729544, "enthalpy_of_reaction_abs_error": 29.584832860942697 }, "005763": { "activation_energy_pred": 109.22232212746167, "activation_energy_ref": 93.82228573295288, "activation_energy_abs_error": 15.400036394508788, "enthalpy_of_reaction_pred": 67.94304038322298, "enthalpy_of_reaction_ref": 73.83239460873301, "enthalpy_of_reaction_abs_error": 5.889354225510033 }, "009992": { "activation_energy_pred": 56.63796704134438, "activation_energy_ref": 45.383031317731366, "activation_energy_abs_error": 11.254935723613016, "enthalpy_of_reaction_pred": 16.935089946346125, "enthalpy_of_reaction_ref": 10.48245188157307, "enthalpy_of_reaction_abs_error": 6.452638064773055 }, "011151": { "activation_energy_pred": 73.52801685489248, "activation_energy_ref": 63.30812857206911, "activation_energy_abs_error": 10.219888282823376, "enthalpy_of_reaction_pred": 59.137694413773715, "enthalpy_of_reaction_ref": 44.73003130327561, "enthalpy_of_reaction_abs_error": 14.407663110498106 }, "007034": { "activation_energy_pred": 86.56713531093556, "activation_energy_ref": 93.57857436529594, "activation_energy_abs_error": 7.01143905436038, "enthalpy_of_reaction_pred": 100.77729722071672, "enthalpy_of_reaction_ref": 74.0139390542463, "enthalpy_of_reaction_abs_error": 26.763358166470425 }, "010083": { "activation_energy_pred": 82.94140461762436, "activation_energy_ref": 61.020178598875646, "activation_energy_abs_error": 21.921226018748712, "enthalpy_of_reaction_pred": 5.26969554182142, "enthalpy_of_reaction_ref": 7.633216353424359, "enthalpy_of_reaction_abs_error": 2.363520811602939 }, "008840": { "activation_energy_pred": 70.91568915039534, "activation_energy_ref": 98.23807344259694, "activation_energy_abs_error": 27.322384292201605, "enthalpy_of_reaction_pred": 44.342010777123505, "enthalpy_of_reaction_ref": 42.35922648818814, "enthalpy_of_reaction_abs_error": 1.9827842889353633 }, "002546": { "activation_energy_pred": 150.61420420382638, "activation_energy_ref": 116.30199881709996, "activation_energy_abs_error": 34.31220538672642, "enthalpy_of_reaction_pred": 80.18269648140995, "enthalpy_of_reaction_ref": 78.86801720334915, "enthalpy_of_reaction_abs_error": 1.3146792780607939 }, "007808": { "activation_energy_pred": 75.55482283252059, "activation_energy_ref": 57.849698894424364, "activation_energy_abs_error": 17.70512393809622, "enthalpy_of_reaction_pred": 23.961350668774685, "enthalpy_of_reaction_ref": 24.748830494645517, "enthalpy_of_reaction_abs_error": 0.7874798258708324 }, "003494": { "activation_energy_pred": 153.9696941001166, "activation_energy_ref": 125.3450504434004, "activation_energy_abs_error": 28.624643656716216, "enthalpy_of_reaction_pred": 121.92363958724309, "enthalpy_of_reaction_ref": 93.74630343730678, "enthalpy_of_reaction_abs_error": 28.17733614993631 }, "000675": { "activation_energy_pred": 74.37251934557571, "activation_energy_ref": 68.34434968527057, "activation_energy_abs_error": 6.028169660305139, "enthalpy_of_reaction_pred": 12.082015633262927, "enthalpy_of_reaction_ref": 13.313433661794988, "enthalpy_of_reaction_abs_error": 1.2314180285320617 }, "005307": { "activation_energy_pred": 104.718308843876, "activation_energy_ref": 110.57956097860006, "activation_energy_abs_error": 5.8612521347240545, "enthalpy_of_reaction_pred": 25.94311651357566, "enthalpy_of_reaction_ref": 28.417467926774407, "enthalpy_of_reaction_abs_error": 2.4743514131987467 }, "007450": { "activation_energy_pred": 99.08829223935027, "activation_energy_ref": 78.87844979896909, "activation_energy_abs_error": 20.20984244038118, "enthalpy_of_reaction_pred": 59.0250940816768, "enthalpy_of_reaction_ref": 61.6226846849022, "enthalpy_of_reaction_abs_error": 2.597590603225399 }, "011535": { "activation_energy_pred": 94.89955988561269, "activation_energy_ref": 100.5711426003545, "activation_energy_abs_error": 5.671582714741817, "enthalpy_of_reaction_pred": 99.30223287033732, "enthalpy_of_reaction_ref": 91.65031946112867, "enthalpy_of_reaction_abs_error": 7.651913409208646 }, "006582": { "activation_energy_pred": 147.2812343739788, "activation_energy_ref": 119.85628444887698, "activation_energy_abs_error": 27.424949925101828, "enthalpy_of_reaction_pred": 100.59713668937911, "enthalpy_of_reaction_ref": 92.4690461648861, "enthalpy_of_reaction_abs_error": 8.128090524493018 }, "008418": { "activation_energy_pred": 132.71075140149333, "activation_energy_ref": 143.88560896739364, "activation_energy_abs_error": 11.17485756590031, "enthalpy_of_reaction_pred": 70.9382092168089, "enthalpy_of_reaction_ref": 71.96937276318204, "enthalpy_of_reaction_abs_error": 1.0311635463731363 }, "002122": { "activation_energy_pred": 120.79763626634667, "activation_energy_ref": 140.51248041952203, "activation_energy_abs_error": 19.714844153175363, "enthalpy_of_reaction_pred": 72.18807290302357, "enthalpy_of_reaction_ref": 71.55777437950019, "enthalpy_of_reaction_abs_error": 0.6302985235233791 }, "007662": { "activation_energy_pred": 90.03522553932271, "activation_energy_ref": 69.26546014088672, "activation_energy_abs_error": 20.769765398435993, "enthalpy_of_reaction_pred": 16.101847488898784, "enthalpy_of_reaction_ref": 16.234412282705307, "enthalpy_of_reaction_abs_error": 0.13256479380652308 }, "011707": { "activation_energy_pred": 115.56172082416015, "activation_energy_ref": 99.10532858982333, "activation_energy_abs_error": 16.456392234336818, "enthalpy_of_reaction_pred": 100.63091678899946, "enthalpy_of_reaction_ref": 69.50038756843423, "enthalpy_of_reaction_abs_error": 31.130529220565222 }, "002310": { "activation_energy_pred": 100.59713668937911, "activation_energy_ref": 105.03758124131127, "activation_energy_abs_error": 4.44044455193216, "enthalpy_of_reaction_pred": -16.597288950084476, "enthalpy_of_reaction_ref": -17.284709615050815, "enthalpy_of_reaction_abs_error": 0.6874206649663392 }, "001595": { "activation_energy_pred": 120.21211453946307, "activation_energy_ref": 99.55178851206438, "activation_energy_abs_error": 20.660326027398696, "enthalpy_of_reaction_pred": 67.03097769326996, "enthalpy_of_reaction_ref": 37.1434475616843, "enthalpy_of_reaction_abs_error": 29.887530131585663 }, "005909": { "activation_energy_pred": 96.70116519904695, "activation_energy_ref": 75.24045189633034, "activation_energy_abs_error": 21.460713302716613, "enthalpy_of_reaction_pred": -7.048780788842123, "enthalpy_of_reaction_ref": -9.01643474624143, "enthalpy_of_reaction_abs_error": 1.9676539573993068 }, "000447": { "activation_energy_pred": 97.19660666023265, "activation_energy_ref": 63.89722007481032, "activation_energy_abs_error": 33.299386585422326, "enthalpy_of_reaction_pred": 77.4465084116091, "enthalpy_of_reaction_ref": 53.93717294881935, "enthalpy_of_reaction_abs_error": 23.50933546278975 }, "005135": { "activation_energy_pred": 110.9225871420349, "activation_energy_ref": 63.59065779985394, "activation_energy_abs_error": 47.331929342180956, "enthalpy_of_reaction_pred": 74.96930110562243, "enthalpy_of_reaction_ref": 43.814913500187686, "enthalpy_of_reaction_abs_error": 31.15438760543475 }, "000827": { "activation_energy_pred": 85.6212925213913, "activation_energy_ref": 68.68786385827116, "activation_energy_abs_error": 16.93342866312014, "enthalpy_of_reaction_pred": 79.46205435605953, "enthalpy_of_reaction_ref": 61.168913022527704, "enthalpy_of_reaction_abs_error": 18.29314133353182 }, "005569": { "activation_energy_pred": 103.08560402854346, "activation_energy_ref": 81.46934978899662, "activation_energy_abs_error": 21.616254239546834, "enthalpy_of_reaction_pred": 99.85397449755692, "enthalpy_of_reaction_ref": 76.04577989291283, "enthalpy_of_reaction_abs_error": 23.808194604644086 }, "010289": { "activation_energy_pred": 92.78267364233034, "activation_energy_ref": 106.32112339738524, "activation_energy_abs_error": 13.538449755054899, "enthalpy_of_reaction_pred": 17.317931075493107, "enthalpy_of_reaction_ref": 56.444481902814005, "enthalpy_of_reaction_abs_error": 39.1265508273209 }, "008276": { "activation_energy_pred": 111.9697702304693, "activation_energy_ref": 102.73277454450727, "activation_energy_abs_error": 9.236995685962029, "enthalpy_of_reaction_pred": 44.11681011292967, "enthalpy_of_reaction_ref": 43.586155494558625, "enthalpy_of_reaction_abs_error": 0.5306546183710452 }, "011169": { "activation_energy_pred": 133.81423465596163, "activation_energy_ref": 127.14101029114681, "activation_energy_abs_error": 6.673224364814814, "enthalpy_of_reaction_pred": 82.47974325605901, "enthalpy_of_reaction_ref": 63.262012588762445, "enthalpy_of_reaction_abs_error": 19.217730667296564 }, "008878": { "activation_energy_pred": 76.47814555565128, "activation_energy_ref": 58.87635537292226, "activation_energy_abs_error": 17.60179018272902, "enthalpy_of_reaction_pred": 5.2471754754078574, "enthalpy_of_reaction_ref": 5.551262359047541, "enthalpy_of_reaction_abs_error": 0.30408688363968395 }, "009196": { "activation_energy_pred": 82.2432825586584, "activation_energy_ref": 69.33422017924022, "activation_energy_abs_error": 12.909062379418174, "enthalpy_of_reaction_pred": -1.6439648485393263, "enthalpy_of_reaction_ref": -2.4166673473082483, "enthalpy_of_reaction_abs_error": 0.7727024987689219 }, "011955": { "activation_energy_pred": 85.1934112594463, "activation_energy_ref": 65.49374932408682, "activation_energy_abs_error": 19.699661935359472, "enthalpy_of_reaction_pred": 16.619809016527142, "enthalpy_of_reaction_ref": 15.152157337288372, "enthalpy_of_reaction_abs_error": 1.4676516792387702 }, "010887": { "activation_energy_pred": 37.02298919126042, "activation_energy_ref": 52.00802735763136, "activation_energy_abs_error": 14.985038166370941, "enthalpy_of_reaction_pred": -27.6996816941828, "enthalpy_of_reaction_ref": -25.998831329285167, "enthalpy_of_reaction_abs_error": 1.700850364897633 }, "008044": { "activation_energy_pred": 92.08455158336437, "activation_energy_ref": 67.9121637204953, "activation_energy_abs_error": 24.172387862869073, "enthalpy_of_reaction_pred": -36.392427331535146, "enthalpy_of_reaction_ref": -31.493740892386995, "enthalpy_of_reaction_abs_error": 4.89868643914815 }, "007830": { "activation_energy_pred": 58.01169109286275, "activation_energy_ref": 53.395501707855146, "activation_energy_abs_error": 4.616189385007601, "enthalpy_of_reaction_pred": 12.971558256773278, "enthalpy_of_reaction_ref": 11.44864481248078, "enthalpy_of_reaction_abs_error": 1.5229134442924988 }, "000229": { "activation_energy_pred": 101.61053967819316, "activation_energy_ref": 89.22648062201915, "activation_energy_abs_error": 12.38405905617401, "enthalpy_of_reaction_pred": 22.373685986327473, "enthalpy_of_reaction_ref": 21.131731041299645, "enthalpy_of_reaction_abs_error": 1.2419549450278282 }, "004689": { "activation_energy_pred": 81.69154093140969, "activation_energy_ref": 59.211075000988785, "activation_energy_abs_error": 22.480465930420905, "enthalpy_of_reaction_pred": 44.62351160732214, "enthalpy_of_reaction_ref": 32.49435485014692, "enthalpy_of_reaction_abs_error": 12.129156757175224 }, "007468": { "activation_energy_pred": 103.7949861207453, "activation_energy_ref": 55.18644838250475, "activation_energy_abs_error": 48.60853773824056, "enthalpy_of_reaction_pred": 73.01005532726413, "enthalpy_of_reaction_ref": 38.02091335444129, "enthalpy_of_reaction_abs_error": 34.989141972822836 }, "002926": { "activation_energy_pred": 111.5418889685534, "activation_energy_ref": 90.38015674782218, "activation_energy_abs_error": 21.16173222073121, "enthalpy_of_reaction_pred": 105.146190105821, "enthalpy_of_reaction_ref": 81.428445710917, "enthalpy_of_reaction_abs_error": 23.717744394904003 }, "008420": { "activation_energy_pred": 143.70054381349473, "activation_energy_ref": 110.97564645009697, "activation_energy_abs_error": 32.72489736339776, "enthalpy_of_reaction_pred": 3.0176889000285883, "enthalpy_of_reaction_ref": 2.1382320539851207, "enthalpy_of_reaction_abs_error": 0.8794568460434675 }, "005931": { "activation_energy_pred": 109.67272345582023, "activation_energy_ref": 89.37860497718793, "activation_energy_abs_error": 20.2941184786323, "enthalpy_of_reaction_pred": 82.76124408628675, "enthalpy_of_reaction_ref": 63.69115588569548, "enthalpy_of_reaction_abs_error": 19.07008820059127 }, "006788": { "activation_energy_pred": 59.36289507793845, "activation_energy_ref": 47.08246916774078, "activation_energy_abs_error": 12.280425910197664, "enthalpy_of_reaction_pred": -16.68736921576783, "enthalpy_of_reaction_ref": -12.918203109089518, "enthalpy_of_reaction_abs_error": 3.7691661066783126 }, "008612": { "activation_energy_pred": 80.396637112397, "activation_energy_ref": 63.56881438413984, "activation_energy_abs_error": 16.82782272825716, "enthalpy_of_reaction_pred": -31.190291988983518, "enthalpy_of_reaction_ref": -30.1544626566465, "enthalpy_of_reaction_abs_error": 1.0358293323370162 }, "002328": { "activation_energy_pred": 99.24593270430341, "activation_energy_ref": 82.17366545562982, "activation_energy_abs_error": 17.072267248673597, "enthalpy_of_reaction_pred": 38.37419317633612, "enthalpy_of_reaction_ref": 41.08467999388813, "enthalpy_of_reaction_abs_error": 2.7104868175520096 }, "003800": { "activation_energy_pred": 101.8920405084209, "activation_energy_ref": 80.32616957448772, "activation_energy_abs_error": 21.565870933933184, "enthalpy_of_reaction_pred": 36.26856696626055, "enthalpy_of_reaction_ref": 33.01478288820363, "enthalpy_of_reaction_abs_error": 3.253784078056924 }, "009506": { "activation_energy_pred": 110.41588564764243, "activation_energy_ref": 92.32440159691032, "activation_energy_abs_error": 18.091484050732106, "enthalpy_of_reaction_pred": 9.188187098567141, "enthalpy_of_reaction_ref": 9.639310040074633, "enthalpy_of_reaction_abs_error": 0.4511229415074922 }, "004219": { "activation_energy_pred": 100.77729722071672, "activation_energy_ref": 73.15770661257557, "activation_energy_abs_error": 27.619590608141152, "enthalpy_of_reaction_pred": 78.97787292805151, "enthalpy_of_reaction_ref": 66.20851628613309, "enthalpy_of_reaction_abs_error": 12.76935664191842 }, "001559": { "activation_energy_pred": 75.46474256683723, "activation_energy_ref": 71.28384328627726, "activation_energy_abs_error": 4.18089928055997, "enthalpy_of_reaction_pred": 6.361918763112044, "enthalpy_of_reaction_ref": 9.629821406881092, "enthalpy_of_reaction_abs_error": 3.267902643769048 }, "004817": { "activation_energy_pred": 118.98477091969107, "activation_energy_ref": 84.75832900567912, "activation_energy_abs_error": 34.22644191401196, "enthalpy_of_reaction_pred": 95.84540267515695, "enthalpy_of_reaction_ref": 80.3972177632968, "enthalpy_of_reaction_abs_error": 15.448184911860153 }, "010619": { "activation_energy_pred": 86.18429418184678, "activation_energy_ref": 91.02839440482785, "activation_energy_abs_error": 4.844100222981069, "enthalpy_of_reaction_pred": -9.210707164980704, "enthalpy_of_reaction_ref": -7.899330373271368, "enthalpy_of_reaction_abs_error": 1.3113767917093355 }, "009734": { "activation_energy_pred": 104.92098944162717, "activation_energy_ref": 87.27469743913389, "activation_energy_abs_error": 17.646292002493283, "enthalpy_of_reaction_pred": 7.679342648567399, "enthalpy_of_reaction_ref": 3.8837076995696407, "enthalpy_of_reaction_abs_error": 3.7956349489977583 }, "001901": { "activation_energy_pred": 126.0898518745962, "activation_energy_ref": 119.03128007773194, "activation_energy_abs_error": 7.058571796864271, "enthalpy_of_reaction_pred": 98.54781064533745, "enthalpy_of_reaction_ref": 91.60268691292731, "enthalpy_of_reaction_abs_error": 6.9451237324101385 }, "006318": { "activation_energy_pred": 91.2062689930317, "activation_energy_ref": 85.87370145259774, "activation_energy_abs_error": 5.332567540433956, "enthalpy_of_reaction_pred": 42.49536533083301, "enthalpy_of_reaction_ref": 45.39969401547569, "enthalpy_of_reaction_abs_error": 2.904328684642678 }, "009350": { "activation_energy_pred": 84.85561026315554, "activation_energy_ref": 58.81844880079734, "activation_energy_abs_error": 26.0371614623582, "enthalpy_of_reaction_pred": 23.5222093736229, "enthalpy_of_reaction_ref": 11.790641416591825, "enthalpy_of_reaction_abs_error": 11.731567957031075 }, "008282": { "activation_energy_pred": 129.73810263432097, "activation_energy_ref": 115.3643756385136, "activation_energy_abs_error": 14.373726995807374, "enthalpy_of_reaction_pred": 22.677706882968778, "enthalpy_of_reaction_ref": 24.35939147771569, "enthalpy_of_reaction_abs_error": 1.681684594746912 }, "006916": { "activation_energy_pred": 98.61537084460724, "activation_energy_ref": 81.20152072308701, "activation_energy_abs_error": 17.413850121520227, "enthalpy_of_reaction_pred": 82.8513243519701, "enthalpy_of_reaction_ref": 78.5726769308676, "enthalpy_of_reaction_abs_error": 4.278647421102505 }, "009162": { "activation_energy_pred": 115.12257952900836, "activation_energy_ref": 101.2270052502572, "activation_energy_abs_error": 13.895574278751155, "enthalpy_of_reaction_pred": 93.57087596695055, "enthalpy_of_reaction_ref": 91.35060601256555, "enthalpy_of_reaction_abs_error": 2.220269954385003 }, "010873": { "activation_energy_pred": 69.09156377054751, "activation_energy_ref": 97.55713946832111, "activation_energy_abs_error": 28.465575697773602, "enthalpy_of_reaction_pred": -8.64770550452522, "enthalpy_of_reaction_ref": -6.561322028428549, "enthalpy_of_reaction_abs_error": 2.086383476096671 }, "003458": { "activation_energy_pred": 93.34567530278582, "activation_energy_ref": 71.8750840088178, "activation_energy_abs_error": 21.470591293968027, "enthalpy_of_reaction_pred": 73.61809712057584, "enthalpy_of_reaction_ref": 59.04161513247527, "enthalpy_of_reaction_abs_error": 14.576481988100568 }, "007665": { "activation_energy_pred": 93.14299470500555, "activation_energy_ref": 89.154254095949, "activation_energy_abs_error": 3.988740609056549, "enthalpy_of_reaction_pred": 35.85194573752233, "enthalpy_of_reaction_ref": 36.904960335756186, "enthalpy_of_reaction_abs_error": 1.0530145982338581 }, "011700": { "activation_energy_pred": 125.45929001490003, "activation_energy_ref": 89.53371238682303, "activation_energy_abs_error": 35.92557762807701, "enthalpy_of_reaction_pred": 64.97039161605062, "enthalpy_of_reaction_ref": 59.43995982629713, "enthalpy_of_reaction_abs_error": 5.530431789753493 }, "002317": { "activation_energy_pred": 112.33009129317361, "activation_energy_ref": 81.26502882112982, "activation_energy_abs_error": 31.065062472043792, "enthalpy_of_reaction_pred": 20.67342097175424, "enthalpy_of_reaction_ref": 22.093624214612646, "enthalpy_of_reaction_abs_error": 1.4202032428584062 }, "001592": { "activation_energy_pred": 100.6083967225859, "activation_energy_ref": 96.06092513498152, "activation_energy_abs_error": 4.547471587604377, "enthalpy_of_reaction_pred": 89.83254494154244, "enthalpy_of_reaction_ref": 91.38589275151026, "enthalpy_of_reaction_abs_error": 1.5533478099678177 }, "000440": { "activation_energy_pred": 101.18265841621906, "activation_energy_ref": 81.54116410412826, "activation_energy_abs_error": 19.6414943120908, "enthalpy_of_reaction_pred": 79.45079432282364, "enthalpy_of_reaction_ref": 48.595579067623476, "enthalpy_of_reaction_abs_error": 30.855215255200164 }, "005132": { "activation_energy_pred": 96.12690350538469, "activation_energy_ref": 59.49763842424727, "activation_energy_abs_error": 36.62926508113742, "enthalpy_of_reaction_pred": 69.31676443471224, "enthalpy_of_reaction_ref": 54.41481381567428, "enthalpy_of_reaction_abs_error": 14.901950619037962 }, "000672": { "activation_energy_pred": 113.98531617489061, "activation_energy_ref": 112.14018495281925, "activation_energy_abs_error": 1.845131222071359, "enthalpy_of_reaction_pred": 90.38428656879114, "enthalpy_of_reaction_ref": 77.56238389085047, "enthalpy_of_reaction_abs_error": 12.82190267794067 }, "005300": { "activation_energy_pred": 103.07434399533668, "activation_energy_ref": 60.96443141225609, "activation_energy_abs_error": 42.109912583080586, "enthalpy_of_reaction_pred": 66.72695679662866, "enthalpy_of_reaction_ref": 29.65414704947034, "enthalpy_of_reaction_abs_error": 37.07280974715832 }, "007457": { "activation_energy_pred": 117.35206610438763, "activation_energy_ref": 118.78074046602705, "activation_energy_abs_error": 1.4286743616394233, "enthalpy_of_reaction_pred": 91.31886932512862, "enthalpy_of_reaction_ref": 103.03327896867995, "enthalpy_of_reaction_abs_error": 11.714409643551335 }, "006585": { "activation_energy_pred": 93.85237679714919, "activation_energy_ref": 63.54402317997301, "activation_energy_abs_error": 30.30835361717618, "enthalpy_of_reaction_pred": 34.18546082256944, "enthalpy_of_reaction_ref": 15.863069885293953, "enthalpy_of_reaction_abs_error": 18.322390937275486 }, "011532": { "activation_energy_pred": 82.71620395343052, "activation_energy_ref": 64.78372545490856, "activation_energy_abs_error": 17.93247849852196, "enthalpy_of_reaction_pred": -16.169407688168576, "enthalpy_of_reaction_ref": -13.878094903804595, "enthalpy_of_reaction_abs_error": 2.2913127843639813 }, "002919": { "activation_energy_pred": 85.13711109341239, "activation_energy_ref": 70.12319414992817, "activation_energy_abs_error": 15.013916943484219, "enthalpy_of_reaction_pred": 1.19356352018076, "enthalpy_of_reaction_ref": 1.6038987830106635, "enthalpy_of_reaction_abs_error": 0.4103352628299035 }, "002125": { "activation_energy_pred": 86.96123647324566, "activation_energy_ref": 65.13864862828632, "activation_energy_abs_error": 21.822587844959344, "enthalpy_of_reaction_pred": 55.095342491724296, "enthalpy_of_reaction_ref": 54.42874126245442, "enthalpy_of_reaction_abs_error": 0.6666012292698724 }, "000216": { "activation_energy_pred": 65.80363407352706, "activation_energy_ref": 68.76753076387104, "activation_energy_abs_error": 2.9638966903439723, "enthalpy_of_reaction_pred": 2.9951688336150255, "enthalpy_of_reaction_ref": 3.716236784995999, "enthalpy_of_reaction_abs_error": 0.7210679513809737 }, "005764": { "activation_energy_pred": 70.61166825375403, "activation_energy_ref": 54.061662352556596, "activation_energy_abs_error": 16.550005901197437, "enthalpy_of_reaction_pred": 49.431545787578216, "enthalpy_of_reaction_ref": 50.24912100183428, "enthalpy_of_reaction_abs_error": 0.8175752142560668 }, "011156": { "activation_energy_pred": 89.21324311505305, "activation_energy_ref": 79.20165946043562, "activation_energy_abs_error": 10.011583654617425, "enthalpy_of_reaction_pred": 48.02404163646861, "enthalpy_of_reaction_ref": 61.77076995000243, "enthalpy_of_reaction_abs_error": 13.746728313533822 }, "009995": { "activation_energy_pred": 107.80355794311618, "activation_energy_ref": 89.24396253324812, "activation_energy_abs_error": 18.559595409868052, "enthalpy_of_reaction_pred": 19.32221698667854, "enthalpy_of_reaction_ref": 19.22371331686736, "enthalpy_of_reaction_abs_error": 0.09850366981117986 }, "008847": { "activation_energy_pred": 130.05338356416905, "activation_energy_ref": 107.12329445659998, "activation_energy_abs_error": 22.930089107569074, "enthalpy_of_reaction_pred": 23.128108211327344, "enthalpy_of_reaction_ref": 21.9946815991716, "enthalpy_of_reaction_abs_error": 1.1334266121557448 }, "010084": { "activation_energy_pred": 86.52209517810843, "activation_energy_ref": 71.40171453601215, "activation_energy_abs_error": 15.12038064209628, "enthalpy_of_reaction_pred": 12.611237194098067, "enthalpy_of_reaction_ref": 15.222826322104083, "enthalpy_of_reaction_abs_error": 2.611589128006017 }, "007033": { "activation_energy_pred": 132.39547047164524, "activation_energy_ref": 106.99138676159782, "activation_energy_abs_error": 25.404083710047416, "enthalpy_of_reaction_pred": 90.282946269901, "enthalpy_of_reaction_ref": 70.64523356952122, "enthalpy_of_reaction_abs_error": 19.63771270037978 }, "002541": { "activation_energy_pred": 65.37575281155296, "activation_energy_ref": 46.12429405064904, "activation_energy_abs_error": 19.251458760903915, "enthalpy_of_reaction_pred": 13.872360913519515, "enthalpy_of_reaction_ref": 15.370954697194975, "enthalpy_of_reaction_abs_error": 1.4985937836754601 }, "003493": { "activation_energy_pred": 98.90813170801266, "activation_energy_ref": 75.04444398544729, "activation_energy_abs_error": 23.863687722565373, "enthalpy_of_reaction_pred": -20.20049957698211, "enthalpy_of_reaction_ref": -19.18737775864429, "enthalpy_of_reaction_abs_error": 1.0131218183378223 }, "011364": { "activation_energy_pred": 99.51617350129527, "activation_energy_ref": 96.55899369349936, "activation_energy_abs_error": 2.95717980779591, "enthalpy_of_reaction_pred": 16.597288950084476, "enthalpy_of_reaction_ref": 15.975696348352358, "enthalpy_of_reaction_abs_error": 0.621592601732118 }, "007201": { "activation_energy_pred": 45.44549403159181, "activation_energy_ref": 29.20881382044172, "activation_energy_abs_error": 16.236680211150087, "enthalpy_of_reaction_pred": -8.557625238841865, "enthalpy_of_reaction_ref": -7.623945277824532, "enthalpy_of_reaction_abs_error": 0.933679961017333 }, "002773": { "activation_energy_pred": 89.44970381245366, "activation_energy_ref": 70.40360496850917, "activation_energy_abs_error": 19.046098843944492, "enthalpy_of_reaction_pred": 76.93980691724573, "enthalpy_of_reaction_ref": 63.15666793365381, "enthalpy_of_reaction_abs_error": 13.783138983591925 }, "008249": { "activation_energy_pred": 94.60679902217817, "activation_energy_ref": 66.20639938296517, "activation_energy_abs_error": 28.400399639212992, "enthalpy_of_reaction_pred": 23.150628277740907, "enthalpy_of_reaction_ref": 3.3161271580902394, "enthalpy_of_reaction_abs_error": 19.834501119650668 }, "000024": { "activation_energy_pred": 146.16649108627462, "activation_energy_ref": 121.59022609423846, "activation_energy_abs_error": 24.576264992036158, "enthalpy_of_reaction_pred": 42.799386227474315, "enthalpy_of_reaction_ref": 45.70742063425132, "enthalpy_of_reaction_abs_error": 2.9080344067770056 }, "000818": { "activation_energy_pred": 67.07601782612619, "activation_energy_ref": 56.83156481003971, "activation_energy_abs_error": 10.244453016086482, "enthalpy_of_reaction_pred": -10.978532378794625, "enthalpy_of_reaction_ref": -9.23205069595133, "enthalpy_of_reaction_abs_error": 1.7464816828432959 }, "004484": { "activation_energy_pred": 106.46361399127636, "activation_energy_ref": 70.71176042722072, "activation_energy_abs_error": 35.75185356405564, "enthalpy_of_reaction_pred": 85.3735717907839, "enthalpy_of_reaction_ref": 64.80178072163835, "enthalpy_of_reaction_abs_error": 20.571791069145547 }, "005556": { "activation_energy_pred": 103.00678379609599, "activation_energy_ref": 74.65004005102674, "activation_energy_abs_error": 28.356743745069252, "enthalpy_of_reaction_pred": 72.44705366680864, "enthalpy_of_reaction_ref": 37.14251922420226, "enthalpy_of_reaction_abs_error": 35.30453444260638 }, "001330": { "activation_energy_pred": 106.5649542901665, "activation_energy_ref": 102.31999750985415, "activation_energy_abs_error": 4.24495678031235, "enthalpy_of_reaction_pred": 113.77137554393266, "enthalpy_of_reaction_ref": 66.88435369133367, "enthalpy_of_reaction_abs_error": 46.88702185259899 }, "004642": { "activation_energy_pred": 100.82233735354384, "activation_energy_ref": 102.82849922872265, "activation_energy_abs_error": 2.0061618751788046, "enthalpy_of_reaction_pred": 0.8107223910628818, "enthalpy_of_reaction_ref": 0.6979732403415255, "enthalpy_of_reaction_abs_error": 0.11274915072135627 }, "005790": { "activation_energy_pred": 55.19668279061443, "activation_energy_ref": 46.660185615881346, "activation_energy_abs_error": 8.536497174733086, "enthalpy_of_reaction_pred": -5.528676305606496, "enthalpy_of_reaction_ref": -3.258665050903801, "enthalpy_of_reaction_abs_error": 2.2700112547026947 }, "006115": { "activation_energy_pred": 124.26572649471927, "activation_energy_ref": 88.1440854909888, "activation_energy_abs_error": 36.121641003730474, "enthalpy_of_reaction_pred": 7.915803345938912, "enthalpy_of_reaction_ref": 11.843086836714065, "enthalpy_of_reaction_abs_error": 3.927283490775153 }, "009961": { "activation_energy_pred": 76.11782449297607, "activation_energy_ref": 56.8443763567775, "activation_energy_abs_error": 19.273448136198567, "enthalpy_of_reaction_pred": 53.89051893836586, "enthalpy_of_reaction_ref": 46.91836239406257, "enthalpy_of_reaction_abs_error": 6.972156544303289 }, "010070": { "activation_energy_pred": 168.4050566740625, "activation_energy_ref": 142.09777505334932, "activation_energy_abs_error": 26.307281620713184, "enthalpy_of_reaction_pred": 116.2035427170631, "enthalpy_of_reaction_ref": 114.25299528121832, "enthalpy_of_reaction_abs_error": 1.9505474358447827 }, "006929": { "activation_energy_pred": 98.77301130953128, "activation_energy_ref": 71.30976049334276, "activation_energy_abs_error": 27.46325081618852, "enthalpy_of_reaction_pred": 75.44222250042367, "enthalpy_of_reaction_ref": 64.3211754373624, "enthalpy_of_reaction_abs_error": 11.121047063061269 }, "003467": { "activation_energy_pred": 80.41915717881056, "activation_energy_ref": 69.36707387579372, "activation_energy_abs_error": 11.052083303016843, "enthalpy_of_reaction_pred": -11.75547467020806, "enthalpy_of_reaction_ref": -6.876638436660869, "enthalpy_of_reaction_abs_error": 4.87883623354719 }, "011390": { "activation_energy_pred": 48.57578326371731, "activation_energy_ref": 37.94356227238313, "activation_energy_abs_error": 10.63222099133418, "enthalpy_of_reaction_pred": -27.001559635216836, "enthalpy_of_reaction_ref": -28.408479669626104, "enthalpy_of_reaction_abs_error": 1.4069200344092678 }, "006327": { "activation_energy_pred": 127.75633678951999, "activation_energy_ref": 115.34638393853675, "activation_energy_abs_error": 12.409952850983245, "enthalpy_of_reaction_pred": 115.50542065809714, "enthalpy_of_reaction_ref": 98.07756970269838, "enthalpy_of_reaction_abs_error": 17.427850955398753 }, "010242": { "activation_energy_pred": 100.4169761580415, "activation_energy_ref": 97.50482532317983, "activation_energy_abs_error": 2.912150834861677, "enthalpy_of_reaction_pred": 29.073405745701166, "enthalpy_of_reaction_ref": 29.29361601243727, "enthalpy_of_reaction_abs_error": 0.22021026673610322 }, "002787": { "activation_energy_pred": 61.25458065705607, "activation_energy_ref": 64.20014907006407, "activation_energy_abs_error": 2.9455684130080044, "enthalpy_of_reaction_pred": 21.41658316354733, "enthalpy_of_reaction_ref": 20.108278877072735, "enthalpy_of_reaction_abs_error": 1.3083042864745948 }, "003655": { "activation_energy_pred": 105.8217920983443, "activation_energy_ref": 71.55046081964974, "activation_energy_abs_error": 34.27133127869456, "enthalpy_of_reaction_pred": 48.204202167806216, "enthalpy_of_reaction_ref": 30.06786195980385, "enthalpy_of_reaction_abs_error": 18.136340208002366 }, "001102": { "activation_energy_pred": 121.09039712976664, "activation_energy_ref": 88.54428434977308, "activation_energy_abs_error": 32.546112779993564, "enthalpy_of_reaction_pred": 110.3032853155164, "enthalpy_of_reaction_ref": 88.15161786344834, "enthalpy_of_reaction_abs_error": 22.151667452068068 }, "004470": { "activation_energy_pred": 99.20089257144718, "activation_energy_ref": 86.86810507479822, "activation_energy_abs_error": 12.332787496648962, "enthalpy_of_reaction_pred": 83.63952667659032, "enthalpy_of_reaction_ref": 49.96384823991684, "enthalpy_of_reaction_abs_error": 33.67567843667348 }, "007691": { "activation_energy_pred": 118.41050922605791, "activation_energy_ref": 75.52897685140488, "activation_energy_abs_error": 42.881532374653034, "enthalpy_of_reaction_pred": 99.67381396624842, "enthalpy_of_reaction_ref": 68.63067616097396, "enthalpy_of_reaction_abs_error": 31.043137805274455 }, "010626": { "activation_energy_pred": 93.75103649828816, "activation_energy_ref": 80.14806613969267, "activation_energy_abs_error": 13.602970358595485, "enthalpy_of_reaction_pred": 49.72430665104184, "enthalpy_of_reaction_ref": 50.92026018095203, "enthalpy_of_reaction_abs_error": 1.1959535299101844 }, "006743": { "activation_energy_pred": 116.11346245137975, "activation_energy_ref": 105.50806034286506, "activation_energy_abs_error": 10.605402108514681, "enthalpy_of_reaction_pred": 3.850931357475929, "enthalpy_of_reaction_ref": 4.8665691012574825, "enthalpy_of_reaction_abs_error": 1.0156377437815536 }, "003231": { "activation_energy_pred": 84.58536946613458, "activation_energy_ref": 58.30986776467762, "activation_energy_abs_error": 26.27550170145696, "enthalpy_of_reaction_pred": 65.97253457162878, "enthalpy_of_reaction_ref": 33.10005608876236, "enthalpy_of_reaction_abs_error": 32.87247848286643 }, "001566": { "activation_energy_pred": 127.14829499623738, "activation_energy_ref": 111.3496221282112, "activation_energy_abs_error": 15.798672868026188, "enthalpy_of_reaction_pred": 17.115250477712834, "enthalpy_of_reaction_ref": 17.297411535837455, "enthalpy_of_reaction_abs_error": 0.18216105812462047 }, "004828": { "activation_energy_pred": 72.06421253771987, "activation_energy_ref": 54.780436966451816, "activation_energy_abs_error": 17.283775571268052, "enthalpy_of_reaction_pred": 59.31785494511132, "enthalpy_of_reaction_ref": 37.16766591244959, "enthalpy_of_reaction_abs_error": 22.15018903266173 }, "004014": { "activation_energy_pred": 106.1933731942554, "activation_energy_ref": 89.02688310603844, "activation_energy_abs_error": 17.16649008821696, "enthalpy_of_reaction_pred": -2.691147936944617, "enthalpy_of_reaction_ref": -0.5918979132547975, "enthalpy_of_reaction_abs_error": 2.0992500236898195 }, "001754": { "activation_energy_pred": 113.76011551072588, "activation_energy_ref": 89.94150323138456, "activation_energy_abs_error": 23.818612279341323, "enthalpy_of_reaction_pred": 80.29529681350687, "enthalpy_of_reaction_ref": 56.90764637765824, "enthalpy_of_reaction_abs_error": 23.387650435848627 }, "000686": { "activation_energy_pred": 63.76556806266308, "activation_energy_ref": 131.9004573794955, "activation_energy_abs_error": 68.13488931683241, "enthalpy_of_reaction_pred": 80.91459863999626, "enthalpy_of_reaction_ref": 82.25253561252612, "enthalpy_of_reaction_abs_error": 1.3379369725298602 }, "004226": { "activation_energy_pred": 116.56386377973831, "activation_energy_ref": 101.73454098112416, "activation_energy_abs_error": 14.829322798614157, "enthalpy_of_reaction_pred": -7.082560888491571, "enthalpy_of_reaction_ref": -9.621004397049546, "enthalpy_of_reaction_abs_error": 2.5384435085579753 }, "010414": { "activation_energy_pred": 62.51570437644841, "activation_energy_ref": 75.83725053290254, "activation_energy_abs_error": 13.321546156454133, "enthalpy_of_reaction_pred": 39.410116231563734, "enthalpy_of_reaction_ref": 66.51781676136306, "enthalpy_of_reaction_abs_error": 27.10770052979933 }, "006571": { "activation_energy_pred": 157.9107057232759, "activation_energy_ref": 160.92744205336203, "activation_energy_abs_error": 3.0167363300861325, "enthalpy_of_reaction_pred": 98.57033071175101, "enthalpy_of_reaction_ref": 93.53196101804497, "enthalpy_of_reaction_abs_error": 5.038369693706045 }, "003003": { "activation_energy_pred": 100.00035492927418, "activation_energy_ref": 84.79036744200857, "activation_energy_abs_error": 15.209987487265607, "enthalpy_of_reaction_pred": 44.35327081030118, "enthalpy_of_reaction_ref": 46.30651689667138, "enthalpy_of_reaction_abs_error": 1.9532460863702 }, "009539": { "activation_energy_pred": 81.25239963628701, "activation_energy_ref": 73.47961940019741, "activation_energy_abs_error": 7.772780236089602, "enthalpy_of_reaction_pred": 8.129743976925965, "enthalpy_of_reaction_ref": 11.49029474821873, "enthalpy_of_reaction_abs_error": 3.3605507712927647 }, "011797": { "activation_energy_pred": 101.7681801430881, "activation_energy_ref": 97.64754519422422, "activation_energy_abs_error": 4.120634948863881, "enthalpy_of_reaction_pred": 30.33452946509351, "enthalpy_of_reaction_ref": 28.348195087717613, "enthalpy_of_reaction_abs_error": 1.986334377375897 }, "006720": { "activation_energy_pred": 92.3097522475291, "activation_energy_ref": 69.54466733353911, "activation_energy_abs_error": 22.765084913989995, "enthalpy_of_reaction_pred": -27.789761959866155, "enthalpy_of_reaction_ref": -28.03688695875462, "enthalpy_of_reaction_abs_error": 0.2471249988884665 }, "010645": { "activation_energy_pred": 89.04434261692222, "activation_energy_ref": 91.87898622683133, "activation_energy_abs_error": 2.834643609909108, "enthalpy_of_reaction_pred": 31.73077358302544, "enthalpy_of_reaction_ref": 39.44491672390723, "enthalpy_of_reaction_abs_error": 7.714143140881788 }, "009768": { "activation_energy_pred": 75.01434123847866, "activation_energy_ref": 73.19707084516995, "activation_energy_abs_error": 1.8172703933087178, "enthalpy_of_reaction_pred": -6.035377800028073, "enthalpy_of_reaction_ref": -5.4017749868799, "enthalpy_of_reaction_abs_error": 0.6336028131481726 }, "002380": { "activation_energy_pred": 70.34142745673307, "activation_energy_ref": 48.01034894431359, "activation_energy_abs_error": 22.33107851241948, "enthalpy_of_reaction_pred": -4.098652088083327, "enthalpy_of_reaction_ref": -5.010513996181544, "enthalpy_of_reaction_abs_error": 0.9118619080982171 }, "003252": { "activation_energy_pred": 92.59125307775685, "activation_energy_ref": 88.55868443666259, "activation_energy_abs_error": 4.032568641094258, "enthalpy_of_reaction_pred": 107.07165578455897, "enthalpy_of_reaction_ref": 71.96586191060487, "enthalpy_of_reaction_abs_error": 35.1057938739541 }, "005999": { "activation_energy_pred": 90.62074726616265, "activation_energy_ref": 70.62337252072757, "activation_energy_abs_error": 19.99737474543508, "enthalpy_of_reaction_pred": 69.42936476680916, "enthalpy_of_reaction_ref": 51.99842420400819, "enthalpy_of_reaction_abs_error": 17.43094056280097 }, "001505": { "activation_energy_pred": 94.16765772702638, "activation_energy_ref": 82.36315059399931, "activation_energy_abs_error": 11.804507133027073, "enthalpy_of_reaction_pred": 53.44011761000729, "enthalpy_of_reaction_ref": 67.88525624072645, "enthalpy_of_reaction_abs_error": 14.445138630719157 }, "004077": { "activation_energy_pred": 106.93653538604849, "activation_energy_ref": 74.38970539323054, "activation_energy_abs_error": 32.54682999281795, "enthalpy_of_reaction_pred": 82.07438206052757, "enthalpy_of_reaction_ref": 60.78977294167271, "enthalpy_of_reaction_abs_error": 21.28460911885486 }, "001737": { "activation_energy_pred": 110.32580538195907, "activation_energy_ref": 88.51962191055645, "activation_energy_abs_error": 21.80618347140262, "enthalpy_of_reaction_pred": 5.382295873918338, "enthalpy_of_reaction_ref": 10.69018003749079, "enthalpy_of_reaction_abs_error": 5.307884163572453 }, "004245": { "activation_energy_pred": 61.43474118839367, "activation_energy_ref": 56.19616141557344, "activation_energy_abs_error": 5.238579772820231, "enthalpy_of_reaction_pred": 13.804800714249723, "enthalpy_of_reaction_ref": 12.639730478957063, "enthalpy_of_reaction_abs_error": 1.16507023529266 }, "005397": { "activation_energy_pred": 93.15425473821233, "activation_energy_ref": 86.88607443551882, "activation_energy_abs_error": 6.268180302693509, "enthalpy_of_reaction_pred": 50.46746884283493, "enthalpy_of_reaction_ref": 55.32317980536027, "enthalpy_of_reaction_abs_error": 4.855710962525336 }, "006512": { "activation_energy_pred": 26.911479369562585, "activation_energy_ref": 34.869732640334405, "activation_energy_abs_error": 7.95825327077182, "enthalpy_of_reaction_pred": -29.906648203148507, "enthalpy_of_reaction_ref": -28.95940297274501, "enthalpy_of_reaction_abs_error": 0.947245230403496 }, "010477": { "activation_energy_pred": 114.62713806782267, "activation_energy_ref": 86.14967929344857, "activation_energy_abs_error": 28.4774587743741, "enthalpy_of_reaction_pred": 62.515704376477515, "enthalpy_of_reaction_ref": 51.83162146151881, "enthalpy_of_reaction_abs_error": 10.684082914958708 }, "008488": { "activation_energy_pred": 142.7997411567776, "activation_energy_ref": 112.22447509708581, "activation_energy_abs_error": 30.575266059691785, "enthalpy_of_reaction_pred": 67.33499858994037, "enthalpy_of_reaction_ref": 29.993587933160597, "enthalpy_of_reaction_abs_error": 37.34141065677977 }, "003060": { "activation_energy_pred": 61.513561420870246, "activation_energy_ref": 36.822301214007894, "activation_energy_abs_error": 24.691260206862353, "enthalpy_of_reaction_pred": 7.127601021289593, "enthalpy_of_reaction_ref": 7.990002476843074, "enthalpy_of_reaction_abs_error": 0.8624014555534814 }, "001353": { "activation_energy_pred": 149.4882008829154, "activation_energy_ref": 135.61520546107204, "activation_energy_abs_error": 13.87299542184337, "enthalpy_of_reaction_pred": 159.54341053857934, "enthalpy_of_reaction_ref": 119.94534680253128, "enthalpy_of_reaction_abs_error": 39.59806373604806 }, "000281": { "activation_energy_pred": 89.40466367959743, "activation_energy_ref": 95.22988481319044, "activation_energy_abs_error": 5.825221133593004, "enthalpy_of_reaction_pred": -0.9233227231597994, "enthalpy_of_reaction_ref": -1.0370071213983465, "enthalpy_of_reaction_abs_error": 0.11368439823854715 }, "004621": { "activation_energy_pred": 83.30172568032867, "activation_energy_ref": 83.24205739947502, "activation_energy_abs_error": 0.05966828085365705, "enthalpy_of_reaction_pred": 44.70233183979872, "enthalpy_of_reaction_ref": 55.96285591169726, "enthalpy_of_reaction_abs_error": 11.260524071898544 }, "010013": { "activation_energy_pred": 104.5381483125384, "activation_energy_ref": 90.47684032924008, "activation_energy_abs_error": 14.06130798329832, "enthalpy_of_reaction_pred": 14.818203703063773, "enthalpy_of_reaction_ref": 17.18566628426197, "enthalpy_of_reaction_abs_error": 2.367462581198197 }, "006176": { "activation_energy_pred": 106.97031548566883, "activation_energy_ref": 94.31901198602282, "activation_energy_abs_error": 12.65130349964602, "enthalpy_of_reaction_pred": 49.29642538909684, "enthalpy_of_reaction_ref": 30.584226434933953, "enthalpy_of_reaction_abs_error": 18.712198954162886 }, "009902": { "activation_energy_pred": 121.56331852456788, "activation_energy_ref": 88.41727769191493, "activation_energy_abs_error": 33.14604083265294, "enthalpy_of_reaction_pred": 87.55801823333604, "enthalpy_of_reaction_ref": 72.2432035804668, "enthalpy_of_reaction_abs_error": 15.314814652869245 }, "003404": { "activation_energy_pred": 91.72423052066006, "activation_energy_ref": 59.10114758161944, "activation_energy_abs_error": 32.623082939040614, "enthalpy_of_reaction_pred": -21.01122196801589, "enthalpy_of_reaction_ref": -22.059024410293205, "enthalpy_of_reaction_abs_error": 1.047802442277316 }, "007898": { "activation_energy_pred": 64.27226955708466, "activation_energy_ref": 61.6774111019331, "activation_energy_abs_error": 2.5948584551515523, "enthalpy_of_reaction_pred": 53.57523800851777, "enthalpy_of_reaction_ref": 46.203112186980434, "enthalpy_of_reaction_abs_error": 7.372125821537338 }, "007296": { "activation_energy_pred": 73.05509546009125, "activation_energy_ref": 61.79008236914524, "activation_energy_abs_error": 11.265013090946013, "enthalpy_of_reaction_pred": 38.013872113631805, "enthalpy_of_reaction_ref": 20.262584329611855, "enthalpy_of_reaction_abs_error": 17.75128778401995 }, "010221": { "activation_energy_pred": 66.72695679662866, "activation_energy_ref": 50.78574367827969, "activation_energy_abs_error": 15.94121311834897, "enthalpy_of_reaction_pred": 50.85030997192371, "enthalpy_of_reaction_ref": 32.84094381943578, "enthalpy_of_reaction_abs_error": 18.009366152487928 }, "006344": { "activation_energy_pred": 119.49147241411265, "activation_energy_ref": 124.71651551645482, "activation_energy_abs_error": 5.22504310234217, "enthalpy_of_reaction_pred": 54.79132159508299, "enthalpy_of_reaction_ref": 62.546160286379745, "enthalpy_of_reaction_abs_error": 7.754838691296754 }, "003636": { "activation_energy_pred": 100.37193602521438, "activation_energy_ref": 80.93963687005453, "activation_energy_abs_error": 19.432299155159853, "enthalpy_of_reaction_pred": 60.612758764153114, "enthalpy_of_reaction_ref": 57.995664683607174, "enthalpy_of_reaction_abs_error": 2.6170940805459395 }, "001161": { "activation_energy_pred": 76.61326595416176, "activation_energy_ref": 73.75632207715535, "activation_energy_abs_error": 2.8569438770064153, "enthalpy_of_reaction_pred": 18.669135060568806, "enthalpy_of_reaction_ref": 18.045426584110828, "enthalpy_of_reaction_abs_error": 0.6237084764579777 }, "004413": { "activation_energy_pred": 102.25236157109612, "activation_energy_ref": 78.64714498346439, "activation_energy_abs_error": 23.60521658763173, "enthalpy_of_reaction_pred": 28.251423321431503, "enthalpy_of_reaction_ref": 29.66707663075067, "enthalpy_of_reaction_abs_error": 1.4156533093191683 }, "000275": { "activation_energy_pred": 100.6984769882547, "activation_energy_ref": 97.53097094372788, "activation_energy_abs_error": 3.1675060445268173, "enthalpy_of_reaction_pred": 65.02669178208453, "enthalpy_of_reaction_ref": 60.98053819936467, "enthalpy_of_reaction_abs_error": 4.046153582719853 }, "005707": { "activation_energy_pred": 105.10114997299388, "activation_energy_ref": 86.10690937881009, "activation_energy_abs_error": 18.994240594183793, "enthalpy_of_reaction_pred": 84.85561026318464, "enthalpy_of_reaction_ref": 49.55751384483301, "enthalpy_of_reaction_abs_error": 35.29809641835163 }, "008824": { "activation_energy_pred": 71.43365067799459, "activation_energy_ref": 93.6880710622645, "activation_energy_abs_error": 22.254420384269906, "enthalpy_of_reaction_pred": 42.270164666639175, "enthalpy_of_reaction_ref": 43.788773213513196, "enthalpy_of_reaction_abs_error": 1.5186085468740202 }, "007050": { "activation_energy_pred": 103.90758645284222, "activation_energy_ref": 86.07390972349094, "activation_energy_abs_error": 17.833676729351282, "enthalpy_of_reaction_pred": 97.64700798862032, "enthalpy_of_reaction_ref": 60.186312978563365, "enthalpy_of_reaction_abs_error": 37.46069501005695 }, "006182": { "activation_energy_pred": 145.81743005677708, "activation_energy_ref": 129.37926898317528, "activation_energy_abs_error": 16.438161073601805, "enthalpy_of_reaction_pred": 72.42453360039508, "enthalpy_of_reaction_ref": 57.32101214173599, "enthalpy_of_reaction_abs_error": 15.103521458659088 }, "011135": { "activation_energy_pred": 98.66041097743437, "activation_energy_ref": 70.96621801969013, "activation_energy_abs_error": 27.694192957744235, "enthalpy_of_reaction_pred": 81.70280096464558, "enthalpy_of_reaction_ref": 65.88541279928177, "enthalpy_of_reaction_abs_error": 15.817388165363809 }, "008018": { "activation_energy_pred": 126.96813446487067, "activation_energy_ref": 98.25098601833452, "activation_energy_abs_error": 28.717148446536157, "enthalpy_of_reaction_pred": 91.81431078631431, "enthalpy_of_reaction_ref": 76.95637172125862, "enthalpy_of_reaction_abs_error": 14.857939065055689 }, "011909": { "activation_energy_pred": 92.44487264603958, "activation_energy_ref": 80.99331340100616, "activation_energy_abs_error": 11.451559245033422, "enthalpy_of_reaction_pred": 59.99345693763462, "enthalpy_of_reaction_ref": 26.430356903088978, "enthalpy_of_reaction_abs_error": 33.56310003454564 }, "002522": { "activation_energy_pred": 145.81743005677708, "activation_energy_ref": 133.4543224493973, "activation_energy_abs_error": 12.363107607379789, "enthalpy_of_reaction_pred": 89.26954328108695, "enthalpy_of_reaction_ref": 89.37995355777093, "enthalpy_of_reaction_abs_error": 0.11041027668397874 }, "007262": { "activation_energy_pred": 132.64319120225264, "activation_energy_ref": 109.42143386550015, "activation_energy_abs_error": 23.22175733675249, "enthalpy_of_reaction_pred": 48.17042206818587, "enthalpy_of_reaction_ref": 47.202928454760695, "enthalpy_of_reaction_abs_error": 0.9674936134251766 }, "011307": { "activation_energy_pred": 152.95629111133167, "activation_energy_ref": 132.53130624757614, "activation_energy_abs_error": 20.424984863755526, "enthalpy_of_reaction_pred": 51.976313292834675, "enthalpy_of_reaction_ref": 44.69964616611833, "enthalpy_of_reaction_abs_error": 7.276667126716347 }, "002710": { "activation_energy_pred": 42.91198655957123, "activation_energy_ref": 55.89881556012551, "activation_energy_abs_error": 12.98682900055428, "enthalpy_of_reaction_pred": -40.00689799163956, "enthalpy_of_reaction_ref": -38.01433762014494, "enthalpy_of_reaction_abs_error": 1.9925603714946192 }, "001195": { "activation_energy_pred": 98.61537084457814, "activation_energy_ref": 84.45141011709347, "activation_energy_abs_error": 14.163960727484664, "enthalpy_of_reaction_pred": 58.473352454428095, "enthalpy_of_reaction_ref": 64.23947584038251, "enthalpy_of_reaction_abs_error": 5.766123385954415 }, "000047": { "activation_energy_pred": 98.41269024682697, "activation_energy_ref": 85.21161522675538, "activation_energy_abs_error": 13.201075020071585, "enthalpy_of_reaction_pred": 12.205875998566626, "enthalpy_of_reaction_ref": 12.048661191947758, "enthalpy_of_reaction_abs_error": 0.15721480661886744 }, "005535": { "activation_energy_pred": 104.74082891026046, "activation_energy_ref": 78.97794594051084, "activation_energy_abs_error": 25.762882969749626, "enthalpy_of_reaction_pred": 76.65830608698889, "enthalpy_of_reaction_ref": 54.643865935038775, "enthalpy_of_reaction_abs_error": 22.01444015195011 }, "011763": { "activation_energy_pred": 88.03093962810817, "activation_energy_ref": 64.57820167698083, "activation_energy_abs_error": 23.452737951127347, "enthalpy_of_reaction_pred": 44.65729170697159, "enthalpy_of_reaction_ref": 43.66782296306337, "enthalpy_of_reaction_abs_error": 0.989468743908219 }, "007606": { "activation_energy_pred": 103.41214499159832, "activation_energy_ref": 73.54031663236674, "activation_energy_abs_error": 29.871828359231586, "enthalpy_of_reaction_pred": 51.54843203086057, "enthalpy_of_reaction_ref": 28.542183986894088, "enthalpy_of_reaction_abs_error": 23.00624804396648 }, "002374": { "activation_energy_pred": 80.80199830792844, "activation_energy_ref": 71.70675290434156, "activation_energy_abs_error": 9.095245403586887, "enthalpy_of_reaction_pred": 49.54414611970424, "enthalpy_of_reaction_ref": 61.21054419581196, "enthalpy_of_reaction_abs_error": 11.666398076107726 }, "000423": { "activation_energy_pred": 126.82175403318251, "activation_energy_ref": 97.38530046044616, "activation_energy_abs_error": 29.436453572736355, "enthalpy_of_reaction_pred": 59.1489544469805, "enthalpy_of_reaction_ref": 61.9417443125858, "enthalpy_of_reaction_abs_error": 2.7927898656053003 }, "004083": { "activation_energy_pred": 54.903921927150805, "activation_energy_ref": 43.1994046025502, "activation_energy_abs_error": 11.704517324600602, "enthalpy_of_reaction_pred": 6.733499858994037, "enthalpy_of_reaction_ref": 7.3702027323888615, "enthalpy_of_reaction_abs_error": 0.6367028733948246 }, "005151": { "activation_energy_pred": 138.48714843770722, "activation_energy_ref": 120.64647905100719, "activation_energy_abs_error": 17.84066938670003, "enthalpy_of_reaction_pred": 96.20572373786126, "enthalpy_of_reaction_ref": 64.3334664022841, "enthalpy_of_reaction_abs_error": 31.87225733557716 }, "000611": { "activation_energy_pred": 113.11829361779382, "activation_energy_ref": 96.83059553441126, "activation_energy_abs_error": 16.287698083382566, "enthalpy_of_reaction_pred": 91.79179071990075, "enthalpy_of_reaction_ref": 89.80889818523428, "enthalpy_of_reaction_abs_error": 1.9828925346664619 }, "005363": { "activation_energy_pred": 67.71783971902914, "activation_energy_ref": 56.16399157882552, "activation_energy_abs_error": 11.553848140203627, "enthalpy_of_reaction_pred": 19.25465678740875, "enthalpy_of_reaction_ref": 17.872278026829008, "enthalpy_of_reaction_abs_error": 1.3823787605797406 }, "011551": { "activation_energy_pred": 84.15748820421868, "activation_energy_ref": 100.76052727445494, "activation_energy_abs_error": 16.603039070236264, "enthalpy_of_reaction_pred": 7.138861054525478, "enthalpy_of_reaction_ref": 8.36715994158294, "enthalpy_of_reaction_abs_error": 1.2282988870574627 }, "010483": { "activation_energy_pred": 96.02556320652366, "activation_energy_ref": 88.87873069747002, "activation_energy_abs_error": 7.146832509053638, "enthalpy_of_reaction_pred": 56.7505673734704, "enthalpy_of_reaction_ref": 48.339736499037826, "enthalpy_of_reaction_abs_error": 8.410830874432577 }, "007434": { "activation_energy_pred": 118.19656859507086, "activation_energy_ref": 124.00175966127426, "activation_energy_abs_error": 5.805191066203406, "enthalpy_of_reaction_pred": 41.05408108010306, "enthalpy_of_reaction_ref": 45.01348453867831, "enthalpy_of_reaction_abs_error": 3.9594034585752524 }, "002146": { "activation_energy_pred": 69.18164403620176, "activation_energy_ref": 61.79348278007819, "activation_energy_abs_error": 7.388161256123567, "enthalpy_of_reaction_pred": 32.03479447966674, "enthalpy_of_reaction_ref": 30.233641799160978, "enthalpy_of_reaction_abs_error": 1.8011526805057656 }, "003094": { "activation_energy_pred": 71.41113061161013, "activation_energy_ref": 72.86662192092626, "activation_energy_abs_error": 1.4554913093161304, "enthalpy_of_reaction_pred": 20.71846110461047, "enthalpy_of_reaction_ref": 19.38996341181337, "enthalpy_of_reaction_abs_error": 1.3284976927971002 }, "001962": { "activation_energy_pred": 49.026184592046775, "activation_energy_ref": 58.92816606731503, "activation_energy_abs_error": 9.901981475268258, "enthalpy_of_reaction_pred": -11.777994736650726, "enthalpy_of_reaction_ref": -12.503853033675114, "enthalpy_of_reaction_abs_error": 0.7258582970243879 }, "003609": { "activation_energy_pred": 122.6555417458294, "activation_energy_ref": 108.89911062337342, "activation_energy_abs_error": 13.756431122455979, "enthalpy_of_reaction_pred": 45.23155340060475, "enthalpy_of_reaction_ref": 36.11539060753421, "enthalpy_of_reaction_abs_error": 9.116162793070544 }, "009333": { "activation_energy_pred": 164.68924571509706, "activation_energy_ref": 124.58534884738037, "activation_energy_abs_error": 40.103896867716685, "enthalpy_of_reaction_pred": 110.93384717524168, "enthalpy_of_reaction_ref": 107.77706279366976, "enthalpy_of_reaction_abs_error": 3.1567843815719243 }, "006149": { "activation_energy_pred": 32.83425683749374, "activation_energy_ref": 60.75848080238211, "activation_energy_abs_error": 27.92422396488837, "enthalpy_of_reaction_pred": 4.594093549269019, "enthalpy_of_reaction_ref": 3.967151521879714, "enthalpy_of_reaction_abs_error": 0.6269420273893047 }, "010810": { "activation_energy_pred": 98.13118941657012, "activation_energy_ref": 64.56518625249737, "activation_energy_abs_error": 33.566003164072754, "enthalpy_of_reaction_pred": 24.085211034078384, "enthalpy_of_reaction_ref": 24.568493063532514, "enthalpy_of_reaction_abs_error": 0.4832820294541307 }, "006975": { "activation_energy_pred": 112.44269162524142, "activation_energy_ref": 97.0271511982719, "activation_energy_abs_error": 15.415540426969528, "enthalpy_of_reaction_pred": 1.8916855790885165, "enthalpy_of_reaction_ref": 0.37444078805856407, "enthalpy_of_reaction_abs_error": 1.5172447910299525 }, "009101": { "activation_energy_pred": 132.68823133507976, "activation_energy_ref": 99.21802370238584, "activation_energy_abs_error": 33.47020763269393, "enthalpy_of_reaction_pred": 113.34349428198766, "enthalpy_of_reaction_ref": 95.94846182438778, "enthalpy_of_reaction_abs_error": 17.395032457599882 }, "010448": { "activation_energy_pred": 123.86036529921694, "activation_energy_ref": 102.81375871796627, "activation_energy_abs_error": 21.04660658125067, "enthalpy_of_reaction_pred": 24.09647106731427, "enthalpy_of_reaction_ref": 24.514537102688337, "enthalpy_of_reaction_abs_error": 0.4180660353740677 }, "003863": { "activation_energy_pred": 88.84166201914195, "activation_energy_ref": 77.82470430221292, "activation_energy_abs_error": 11.016957716929028, "enthalpy_of_reaction_pred": 15.156004699325422, "enthalpy_of_reaction_ref": 13.359445415757364, "enthalpy_of_reaction_abs_error": 1.7965592835680582 }, "009565": { "activation_energy_pred": 117.9826279640838, "activation_energy_ref": 130.47867024783045, "activation_energy_abs_error": 12.496042283746647, "enthalpy_of_reaction_pred": 44.40957097636419, "enthalpy_of_reaction_ref": 38.95237809245009, "enthalpy_of_reaction_abs_error": 5.457192883914104 }, "001708": { "activation_energy_pred": 125.50433014771261, "activation_energy_ref": 116.35737219628936, "activation_energy_abs_error": 9.146957951423246, "enthalpy_of_reaction_pred": 115.64054105660762, "enthalpy_of_reaction_ref": 104.10872487181041, "enthalpy_of_reaction_abs_error": 11.531816184797208 }, "004874": { "activation_energy_pred": 104.20034731624764, "activation_energy_ref": 88.91800858476199, "activation_energy_abs_error": 15.282338731485652, "enthalpy_of_reaction_pred": 34.557041918480536, "enthalpy_of_reaction_ref": 34.716628931171726, "enthalpy_of_reaction_abs_error": 0.15958701269119047 }, "004048": { "activation_energy_pred": 134.82763764477568, "activation_energy_ref": 134.43825927676517, "activation_energy_abs_error": 0.3893783680105116, "enthalpy_of_reaction_pred": 87.7043986650242, "enthalpy_of_reaction_ref": 91.52735477985698, "enthalpy_of_reaction_abs_error": 3.8229561148327775 }, "009757": { "activation_energy_pred": 106.40731382521335, "activation_energy_ref": 78.00936784621445, "activation_energy_abs_error": 28.397945978998905, "enthalpy_of_reaction_pred": 72.87493492875365, "enthalpy_of_reaction_ref": 31.127124205901055, "enthalpy_of_reaction_abs_error": 41.74781072285259 }, "008685": { "activation_energy_pred": 102.19606140506221, "activation_energy_ref": 81.17350016708951, "activation_energy_abs_error": 21.022561237972695, "enthalpy_of_reaction_pred": 31.73077358302544, "enthalpy_of_reaction_ref": 33.47020960674854, "enthalpy_of_reaction_abs_error": 1.7394360237231012 }, "002945": { "activation_energy_pred": 113.94027604206349, "activation_energy_ref": 94.19187744168448, "activation_energy_abs_error": 19.748398600379005, "enthalpy_of_reaction_pred": 17.205330743367085, "enthalpy_of_reaction_ref": 17.119783251255285, "enthalpy_of_reaction_abs_error": 0.08554749211180024 }, "003897": { "activation_energy_pred": 100.20303552705445, "activation_energy_ref": 74.41967493089032, "activation_energy_abs_error": 25.78336059616413, "enthalpy_of_reaction_pred": 16.40586838554009, "enthalpy_of_reaction_ref": 17.16678998421412, "enthalpy_of_reaction_abs_error": 0.760921598674031 }, "009591": { "activation_energy_pred": 94.04379736172268, "activation_energy_ref": 68.17558070461382, "activation_energy_abs_error": 25.86821665710886, "enthalpy_of_reaction_pred": 68.84384303994011, "enthalpy_of_reaction_ref": 43.43683573009912, "enthalpy_of_reaction_abs_error": 25.407007309840992 }, "002179": { "activation_energy_pred": 95.72154230985325, "activation_energy_ref": 90.3067943668866, "activation_energy_abs_error": 5.414747942966642, "enthalpy_of_reaction_pred": 37.450870453205425, "enthalpy_of_reaction_ref": 38.61242390607367, "enthalpy_of_reaction_abs_error": 1.1615534528682474 }, "008443": { "activation_energy_pred": 112.26253109390382, "activation_energy_ref": 112.73535608086968, "activation_energy_abs_error": 0.47282498696586117, "enthalpy_of_reaction_pred": -8.850386102305492, "enthalpy_of_reaction_ref": -9.351947734539863, "enthalpy_of_reaction_abs_error": 0.5015616322343703 }, "004880": { "activation_energy_pred": 119.79549331072485, "activation_energy_ref": 131.3858657440578, "activation_energy_abs_error": 11.59037243333296, "enthalpy_of_reaction_pred": 86.2968945139146, "enthalpy_of_reaction_ref": 77.75272344608675, "enthalpy_of_reaction_abs_error": 8.544171067827847 }, "005952": { "activation_energy_pred": 98.8856116415991, "activation_energy_ref": 91.2365750578756, "activation_energy_abs_error": 7.6490365837235, "enthalpy_of_reaction_pred": 26.48359810761758, "enthalpy_of_reaction_ref": 25.287923487630906, "enthalpy_of_reaction_abs_error": 1.1956746199866757 }, "007639": { "activation_energy_pred": 70.04866659329855, "activation_energy_ref": 59.583441305556335, "activation_energy_abs_error": 10.465225287742214, "enthalpy_of_reaction_pred": 8.174784109723987, "enthalpy_of_reaction_ref": -19.918871738103917, "enthalpy_of_reaction_abs_error": 28.093655847827904 }, "008671": { "activation_energy_pred": 143.7230638799083, "activation_energy_ref": 128.77726433996577, "activation_energy_abs_error": 14.945799539942527, "enthalpy_of_reaction_pred": 24.41175199713325, "enthalpy_of_reaction_ref": 23.88906743383268, "enthalpy_of_reaction_abs_error": 0.5226845633005723 }, "003299": { "activation_energy_pred": 80.84703844075557, "activation_energy_ref": 76.72232186567271, "activation_energy_abs_error": 4.124716575082857, "enthalpy_of_reaction_pred": -6.778539991821162, "enthalpy_of_reaction_ref": -7.099437800847227, "enthalpy_of_reaction_abs_error": 0.32089780902606435 }, "000078": { "activation_energy_pred": 87.06257677212125, "activation_energy_ref": 95.56737012637313, "activation_energy_abs_error": 8.504793354251888, "enthalpy_of_reaction_pred": 18.094873366877437, "enthalpy_of_reaction_ref": 18.36989628453739, "enthalpy_of_reaction_abs_error": 0.27502291765995324 }, "001996": { "activation_energy_pred": 130.35740446081036, "activation_energy_ref": 94.20539782312699, "activation_energy_abs_error": 36.15200663768337, "enthalpy_of_reaction_pred": 96.37462423599209, "enthalpy_of_reaction_ref": 81.28671529679559, "enthalpy_of_reaction_abs_error": 15.087908939196495 }, "000844": { "activation_energy_pred": 111.7783496659249, "activation_energy_ref": 104.264493299881, "activation_energy_abs_error": 7.51385636604391, "enthalpy_of_reaction_pred": 1.8353854130837135, "enthalpy_of_reaction_ref": 2.2673610743368044, "enthalpy_of_reaction_abs_error": 0.43197566125309095 }, "011338": { "activation_energy_pred": 112.521511857718, "activation_energy_ref": 95.18338855914772, "activation_energy_abs_error": 17.33812329857028, "enthalpy_of_reaction_pred": 19.5924577836995, "enthalpy_of_reaction_ref": 19.58560887328349, "enthalpy_of_reaction_abs_error": 0.006848910416010767 }, "008215": { "activation_energy_pred": 97.24164679308888, "activation_energy_ref": 88.44909882164211, "activation_energy_abs_error": 8.792547971446766, "enthalpy_of_reaction_pred": 73.05509546009125, "enthalpy_of_reaction_ref": 50.98922070860863, "enthalpy_of_reaction_abs_error": 22.065874751482625 }, "008027": { "activation_energy_pred": 87.53549816692248, "activation_energy_ref": 60.299193520186236, "activation_energy_abs_error": 27.236304646736244, "enthalpy_of_reaction_pred": 61.502301387663465, "enthalpy_of_reaction_ref": 47.25472590865684, "enthalpy_of_reaction_abs_error": 14.247575479006628 }, "007853": { "activation_energy_pred": 69.42936476678005, "activation_energy_ref": 48.492246396053815, "activation_energy_abs_error": 20.93711837072624, "enthalpy_of_reaction_pred": 43.08088705770206, "enthalpy_of_reaction_ref": 34.787033420812804, "enthalpy_of_reaction_abs_error": 8.293853636889253 }, "006981": { "activation_energy_pred": 114.24429693870479, "activation_energy_ref": 106.82817669893848, "activation_energy_abs_error": 7.416120239766315, "enthalpy_of_reaction_pred": 63.16878630258725, "enthalpy_of_reaction_ref": 60.81281251591281, "enthalpy_of_reaction_abs_error": 2.35597378667444 }, "011936": { "activation_energy_pred": 69.69960556383012, "activation_energy_ref": 67.45141597275506, "activation_energy_abs_error": 2.248189591075061, "enthalpy_of_reaction_pred": 35.62674507332849, "enthalpy_of_reaction_ref": 39.613633872329956, "enthalpy_of_reaction_abs_error": 3.9868887990014628 }, "001398": { "activation_energy_pred": 87.61431839936995, "activation_energy_ref": 101.45144109625835, "activation_energy_abs_error": 13.8371226968884, "enthalpy_of_reaction_pred": 44.25193051144015, "enthalpy_of_reaction_ref": 36.33570616377983, "enthalpy_of_reaction_abs_error": 7.916224347660318 }, "005738": { "activation_energy_pred": 108.38907967001433, "activation_energy_ref": 101.007069713698, "activation_energy_abs_error": 7.382009956316324, "enthalpy_of_reaction_pred": 22.63266675011255, "enthalpy_of_reaction_ref": 22.000006330636097, "enthalpy_of_reaction_abs_error": 0.6326604194764514 }, "000616": { "activation_energy_pred": 60.004716970870504, "activation_energy_ref": 38.2668672525615, "activation_energy_abs_error": 21.737849718309008, "enthalpy_of_reaction_pred": 20.18923954377533, "enthalpy_of_reaction_ref": 21.003316001209896, "enthalpy_of_reaction_abs_error": 0.8140764574345667 }, "005364": { "activation_energy_pred": 109.15476192822098, "activation_energy_ref": 98.21904233595706, "activation_energy_abs_error": 10.935719592263922, "enthalpy_of_reaction_pred": 33.48733876363258, "enthalpy_of_reaction_ref": 36.44638960660086, "enthalpy_of_reaction_abs_error": 2.9590508429682814 }, "011556": { "activation_energy_pred": 72.76233459668583, "activation_energy_ref": 71.17359891184606, "activation_energy_abs_error": 1.5887356848397758, "enthalpy_of_reaction_pred": -13.106678655283758, "enthalpy_of_reaction_ref": -11.959029310732149, "enthalpy_of_reaction_abs_error": 1.1476493445516098 }, "007433": { "activation_energy_pred": 93.28937513672281, "activation_energy_ref": 82.42771635920508, "activation_energy_abs_error": 10.861658777517732, "enthalpy_of_reaction_pred": 56.39024631076609, "enthalpy_of_reaction_ref": 70.46747043312644, "enthalpy_of_reaction_abs_error": 14.077224122360349 }, "010484": { "activation_energy_pred": 115.7756614551472, "activation_energy_ref": 107.56128055395675, "activation_energy_abs_error": 8.214380901190452, "enthalpy_of_reaction_pred": 67.69531965264468, "enthalpy_of_reaction_ref": 68.10130466992268, "enthalpy_of_reaction_abs_error": 0.40598501727799885 }, "002141": { "activation_energy_pred": 136.1675815966737, "activation_energy_ref": 117.0200351033709, "activation_energy_abs_error": 19.147546493302798, "enthalpy_of_reaction_pred": 102.83788329796516, "enthalpy_of_reaction_ref": 70.96533065859694, "enthalpy_of_reaction_abs_error": 31.872552639368223 }, "003093": { "activation_energy_pred": 92.60251311096363, "activation_energy_ref": 85.4825947038189, "activation_energy_abs_error": 7.1199184071447235, "enthalpy_of_reaction_pred": 88.5714212221501, "enthalpy_of_reaction_ref": 73.07359317492228, "enthalpy_of_reaction_abs_error": 15.497828047227813 }, "011764": { "activation_energy_pred": 94.65183915500529, "activation_energy_ref": 108.28625320421997, "activation_energy_abs_error": 13.634414049214683, "enthalpy_of_reaction_pred": 2.6123277044971474, "enthalpy_of_reaction_ref": -1.0081737524305936, "enthalpy_of_reaction_abs_error": 3.620501456927741 }, "007601": { "activation_energy_pred": 78.64007193176076, "activation_energy_ref": 54.21516427921597, "activation_energy_abs_error": 24.42490765254479, "enthalpy_of_reaction_pred": 38.73451423901133, "enthalpy_of_reaction_ref": 27.671392447431572, "enthalpy_of_reaction_abs_error": 11.06312179157976 }, "002373": { "activation_energy_pred": 129.80566283359076, "activation_energy_ref": 93.83100246672984, "activation_energy_abs_error": 35.97466036686092, "enthalpy_of_reaction_pred": 53.642798207787564, "enthalpy_of_reaction_ref": 48.661253704776755, "enthalpy_of_reaction_abs_error": 4.981544503010809 }, "008649": { "activation_energy_pred": 108.18639907226316, "activation_energy_ref": 106.17871740655391, "activation_energy_abs_error": 2.0076816657092422, "enthalpy_of_reaction_pred": 73.66313725340297, "enthalpy_of_reaction_ref": 50.587504092778545, "enthalpy_of_reaction_abs_error": 23.07563316062442 }, "000424": { "activation_energy_pred": 120.94401669807849, "activation_energy_ref": 113.61556314866175, "activation_energy_abs_error": 7.328453549416736, "enthalpy_of_reaction_pred": 75.18324173660949, "enthalpy_of_reaction_ref": 57.95839256749605, "enthalpy_of_reaction_abs_error": 17.22484916911344 }, "004084": { "activation_energy_pred": 96.34084413634264, "activation_energy_ref": 66.70913836889667, "activation_energy_abs_error": 29.631705767445965, "enthalpy_of_reaction_pred": 24.231591465795645, "enthalpy_of_reaction_ref": 26.731246053415816, "enthalpy_of_reaction_abs_error": 2.499654587620171 }, "005156": { "activation_energy_pred": 90.72208756505279, "activation_energy_ref": 86.12956723908428, "activation_energy_abs_error": 4.592520325968508, "enthalpy_of_reaction_pred": 7.465402017580345, "enthalpy_of_reaction_ref": 8.5111645127472, "enthalpy_of_reaction_abs_error": 1.045762495166855 }, "007265": { "activation_energy_pred": 71.29853027951322, "activation_energy_ref": 57.67430052746204, "activation_energy_abs_error": 13.624229752051178, "enthalpy_of_reaction_pred": 20.380660108319717, "enthalpy_of_reaction_ref": 19.912828257336514, "enthalpy_of_reaction_abs_error": 0.46783185098320246 }, "011300": { "activation_energy_pred": 95.48508161248174, "activation_energy_ref": 78.01313120868872, "activation_energy_abs_error": 17.471950403793016, "enthalpy_of_reaction_pred": 69.67708549741656, "enthalpy_of_reaction_ref": 38.562331395369256, "enthalpy_of_reaction_abs_error": 31.1147541020473 }, "002717": { "activation_energy_pred": 101.94834067445481, "activation_energy_ref": 86.13156654688646, "activation_energy_abs_error": 15.816774127568351, "enthalpy_of_reaction_pred": 35.17634374496993, "enthalpy_of_reaction_ref": 35.608442162774736, "enthalpy_of_reaction_abs_error": 0.4320984178048093 }, "001192": { "activation_energy_pred": 84.08992800494889, "activation_energy_ref": 64.44567500674748, "activation_energy_abs_error": 19.64425299820141, "enthalpy_of_reaction_pred": 68.68620257501607, "enthalpy_of_reaction_ref": 62.573724768531974, "enthalpy_of_reaction_abs_error": 6.112477806484094 }, "000040": { "activation_energy_pred": 100.12421529457788, "activation_energy_ref": 76.53561571566388, "activation_energy_abs_error": 23.588599578914, "enthalpy_of_reaction_pred": 83.61700661017676, "enthalpy_of_reaction_ref": 37.302530431887135, "enthalpy_of_reaction_abs_error": 46.314476178289624 }, "005532": { "activation_energy_pred": 104.2228673826612, "activation_energy_ref": 91.75193514133571, "activation_energy_abs_error": 12.4709322413255, "enthalpy_of_reaction_pred": 55.53448378687608, "enthalpy_of_reaction_ref": 67.48057520747534, "enthalpy_of_reaction_abs_error": 11.94609142059926 }, "000272": { "activation_energy_pred": 77.86312964037643, "activation_energy_ref": 55.48224748985376, "activation_energy_abs_error": 22.380882150522666, "enthalpy_of_reaction_pred": 53.44011761000729, "enthalpy_of_reaction_ref": 27.490624607598875, "enthalpy_of_reaction_abs_error": 25.949493002408417 }, "005700": { "activation_energy_pred": 96.1832036714477, "activation_energy_ref": 57.77328054246027, "activation_energy_abs_error": 38.40992312898743, "enthalpy_of_reaction_pred": 16.495948651223443, "enthalpy_of_reaction_ref": 17.273385516687995, "enthalpy_of_reaction_abs_error": 0.7774368654645514 }, "007057": { "activation_energy_pred": 110.23572511630482, "activation_energy_ref": 93.34279697621241, "activation_energy_abs_error": 16.89292814009241, "enthalpy_of_reaction_pred": 13.872360913519515, "enthalpy_of_reaction_ref": 13.34447655430995, "enthalpy_of_reaction_abs_error": 0.5278843592095654 }, "008823": { "activation_energy_pred": 84.11244807136245, "activation_energy_ref": 78.76585929223802, "activation_energy_abs_error": 5.346588779124431, "enthalpy_of_reaction_pred": 28.57796428448637, "enthalpy_of_reaction_ref": 23.20439438178437, "enthalpy_of_reaction_abs_error": 5.373569902702002 }, "011132": { "activation_energy_pred": 123.86036529921694, "activation_energy_ref": 90.3200784282235, "activation_energy_abs_error": 33.54028687099344, "enthalpy_of_reaction_pred": 47.2921394778823, "enthalpy_of_reaction_ref": 48.763649630214786, "enthalpy_of_reaction_abs_error": 1.4715101523324847 }, "006185": { "activation_energy_pred": 90.44058673482505, "activation_energy_ref": 71.4695751023537, "activation_energy_abs_error": 18.971011632471345, "enthalpy_of_reaction_pred": 91.7580106202804, "enthalpy_of_reaction_ref": 67.71676355251111, "enthalpy_of_reaction_abs_error": 24.04124706776929 }, "002525": { "activation_energy_pred": 125.88717127681593, "activation_energy_ref": 95.41260263865115, "activation_energy_abs_error": 30.474568638164783, "enthalpy_of_reaction_pred": 78.77519233030034, "enthalpy_of_reaction_ref": 31.33948080879054, "enthalpy_of_reaction_abs_error": 47.4357115215098 }, "010226": { "activation_energy_pred": 118.02766809694003, "activation_energy_ref": 91.86385772700305, "activation_energy_abs_error": 26.163810369936982, "enthalpy_of_reaction_pred": 57.56128976450418, "enthalpy_of_reaction_ref": 42.3032226501964, "enthalpy_of_reaction_abs_error": 15.258067114307778 }, "007291": { "activation_energy_pred": 103.1869443274627, "activation_energy_ref": 78.99543055010145, "activation_energy_abs_error": 24.19151377736125, "enthalpy_of_reaction_pred": 74.22613891385845, "enthalpy_of_reaction_ref": 51.609537458163686, "enthalpy_of_reaction_abs_error": 22.616601455694763 }, "006343": { "activation_energy_pred": 173.04419035621686, "activation_energy_ref": 151.07246322731953, "activation_energy_abs_error": 21.971727128897328, "enthalpy_of_reaction_pred": 73.79825765191345, "enthalpy_of_reaction_ref": 66.98256350128213, "enthalpy_of_reaction_abs_error": 6.815694150631316 }, "003631": { "activation_energy_pred": 96.56604480056558, "activation_energy_ref": 86.59290390246315, "activation_energy_abs_error": 9.973140898102429, "enthalpy_of_reaction_pred": 40.63745985136484, "enthalpy_of_reaction_ref": 38.36724090328789, "enthalpy_of_reaction_abs_error": 2.270218948076945 }, "001166": { "activation_energy_pred": 128.40941871562973, "activation_energy_ref": 100.91081083068275, "activation_energy_abs_error": 27.498607884946978, "enthalpy_of_reaction_pred": 93.63843616619124, "enthalpy_of_reaction_ref": 77.5597742673126, "enthalpy_of_reaction_abs_error": 16.078661898878636 }, "004414": { "activation_energy_pred": 69.1591239697882, "activation_energy_ref": 69.08694229886169, "activation_energy_abs_error": 0.07218167092651129, "enthalpy_of_reaction_pred": 3.82841129109147, "enthalpy_of_reaction_ref": 4.946053778141504, "enthalpy_of_reaction_abs_error": 1.117642487050034 }, "000888": { "activation_energy_pred": 79.98001588365878, "activation_energy_ref": 82.23212674609385, "activation_energy_abs_error": 2.2521108624350745, "enthalpy_of_reaction_pred": 24.65947272774065, "enthalpy_of_reaction_ref": 29.992226174887037, "enthalpy_of_reaction_abs_error": 5.332753447146388 }, "001354": { "activation_energy_pred": 95.31618111432181, "activation_energy_ref": 107.40020452544559, "activation_energy_abs_error": 12.08402341112378, "enthalpy_of_reaction_pred": 33.67875932814786, "enthalpy_of_reaction_ref": 35.06952286447631, "enthalpy_of_reaction_abs_error": 1.3907635363284498 }, "000286": { "activation_energy_pred": 85.01325072807958, "activation_energy_ref": 83.85056931569125, "activation_energy_abs_error": 1.1626814123883378, "enthalpy_of_reaction_pred": 83.33550577994902, "enthalpy_of_reaction_ref": 54.37385847012047, "enthalpy_of_reaction_abs_error": 28.96164730982855 }, "004626": { "activation_energy_pred": 66.61435646456084, "activation_energy_ref": 54.52178359479876, "activation_energy_abs_error": 12.09257286976208, "enthalpy_of_reaction_pred": 6.575859394069994, "enthalpy_of_reaction_ref": 8.09845851213322, "enthalpy_of_reaction_abs_error": 1.5225991180632263 }, "010014": { "activation_energy_pred": 81.995561828051, "activation_energy_ref": 57.5154143187101, "activation_energy_abs_error": 24.480147509340895, "enthalpy_of_reaction_pred": 74.60898004294722, "enthalpy_of_reaction_ref": 49.21216301439563, "enthalpy_of_reaction_abs_error": 25.396817028551595 }, "009905": { "activation_energy_pred": 64.8577912839537, "activation_energy_ref": 44.41334428882692, "activation_energy_abs_error": 20.444446995126782, "enthalpy_of_reaction_pred": 20.740981171024032, "enthalpy_of_reaction_ref": 12.898398910823744, "enthalpy_of_reaction_abs_error": 7.842582260200288 }, "006171": { "activation_energy_pred": 113.03947338534635, "activation_energy_ref": 109.45101466102642, "activation_energy_abs_error": 3.588458724319935, "enthalpy_of_reaction_pred": 42.720565995026845, "enthalpy_of_reaction_ref": 33.852280344988685, "enthalpy_of_reaction_abs_error": 8.86828565003816 }, "010828": { "activation_energy_pred": 111.49684883569716, "activation_energy_ref": 75.33044371701544, "activation_energy_abs_error": 36.16640511868172, "enthalpy_of_reaction_pred": 43.10340712411562, "enthalpy_of_reaction_ref": 43.1482022786513, "enthalpy_of_reaction_abs_error": 0.044795154535677284 }, "003403": { "activation_energy_pred": 95.42878144644783, "activation_energy_ref": 71.60447112284601, "activation_energy_abs_error": 23.82431032360182, "enthalpy_of_reaction_pred": 67.58271932054777, "enthalpy_of_reaction_ref": 20.799766744486988, "enthalpy_of_reaction_abs_error": 46.78295257606078 }, "009139": { "activation_energy_pred": 85.48617212285171, "activation_energy_ref": 83.57316012581578, "activation_energy_abs_error": 1.9130119970359374, "enthalpy_of_reaction_pred": 41.77472320545348, "enthalpy_of_reaction_ref": 44.50486196143902, "enthalpy_of_reaction_abs_error": 2.7301387559855357 }, "001730": { "activation_energy_pred": 99.87649456399959, "activation_energy_ref": 94.42399852149538, "activation_energy_abs_error": 5.452496042504208, "enthalpy_of_reaction_pred": 14.09756157771335, "enthalpy_of_reaction_ref": 15.257381698844256, "enthalpy_of_reaction_abs_error": 1.159820121130906 }, "004242": { "activation_energy_pred": 110.70864651107695, "activation_energy_ref": 105.91306184517452, "activation_energy_abs_error": 4.795584665902425, "enthalpy_of_reaction_pred": 35.31146414348041, "enthalpy_of_reaction_ref": 36.09920092645916, "enthalpy_of_reaction_abs_error": 0.7877367829787545 }, "005390": { "activation_energy_pred": 69.27172430188511, "activation_energy_ref": 57.5723685825069, "activation_energy_abs_error": 11.699355719378218, "enthalpy_of_reaction_pred": 41.75220313903992, "enthalpy_of_reaction_ref": 41.99776905894396, "enthalpy_of_reaction_abs_error": 0.2455659199040383 }, "002989": { "activation_energy_pred": 69.94732629443752, "activation_energy_ref": 61.119680262490874, "activation_energy_abs_error": 8.827646031946642, "enthalpy_of_reaction_pred": 0.6981220589659642, "enthalpy_of_reaction_ref": 0.6442619453882799, "enthalpy_of_reaction_abs_error": 0.05386011357768439 }, "006515": { "activation_energy_pred": 140.81797531197662, "activation_energy_ref": 116.20278072493966, "activation_energy_abs_error": 24.615194587036967, "enthalpy_of_reaction_pred": 116.78906444393215, "enthalpy_of_reaction_ref": 81.57345072040334, "enthalpy_of_reaction_abs_error": 35.215613723528804 }, "010470": { "activation_energy_pred": 98.95317184086889, "activation_energy_ref": 86.13528497968218, "activation_energy_abs_error": 12.817886861186707, "enthalpy_of_reaction_pred": 6.598379460483557, "enthalpy_of_reaction_ref": 3.5758010483987164, "enthalpy_of_reaction_abs_error": 3.0225784120848402 }, "003067": { "activation_energy_pred": 67.69531965261558, "activation_energy_ref": 53.916598168958444, "activation_energy_abs_error": 13.778721483657137, "enthalpy_of_reaction_pred": 58.822413483896526, "enthalpy_of_reaction_ref": 47.43712546135066, "enthalpy_of_reaction_abs_error": 11.385288022545865 }, "006727": { "activation_energy_pred": 137.642645947024, "activation_energy_ref": 123.75605883769458, "activation_energy_abs_error": 13.886587109329412, "enthalpy_of_reaction_pred": 83.88724740716862, "enthalpy_of_reaction_ref": 70.90046243381221, "enthalpy_of_reaction_abs_error": 12.986784973356407 }, "011790": { "activation_energy_pred": 54.768801528640324, "activation_energy_ref": 41.20265603772714, "activation_energy_abs_error": 13.566145490913186, "enthalpy_of_reaction_pred": 22.880387480719946, "enthalpy_of_reaction_ref": 22.61806360684568, "enthalpy_of_reaction_abs_error": 0.2623238738742657 }, "010642": { "activation_energy_pred": 124.01800576414098, "activation_energy_ref": 118.28534616451361, "activation_energy_abs_error": 5.732659599627368, "enthalpy_of_reaction_pred": 45.53557429727516, "enthalpy_of_reaction_ref": 44.08932928170543, "enthalpy_of_reaction_abs_error": 1.4462450155697297 }, "002387": { "activation_energy_pred": 103.33332475915086, "activation_energy_ref": 90.28680906942463, "activation_energy_abs_error": 13.04651568972622, "enthalpy_of_reaction_pred": 78.83149249633425, "enthalpy_of_reaction_ref": 79.05763443250908, "enthalpy_of_reaction_abs_error": 0.2261419361748267 }, "003255": { "activation_energy_pred": 130.25606416192022, "activation_energy_ref": 97.58216222349438, "activation_energy_abs_error": 32.67390193842584, "enthalpy_of_reaction_pred": 16.000507190008648, "enthalpy_of_reaction_ref": 18.36002719242242, "enthalpy_of_reaction_abs_error": 2.359520002413774 }, "001502": { "activation_energy_pred": 131.02174642015598, "activation_energy_ref": 108.37531976218452, "activation_energy_abs_error": 22.64642665797146, "enthalpy_of_reaction_pred": 8.872906168719055, "enthalpy_of_reaction_ref": 8.208165863936301, "enthalpy_of_reaction_abs_error": 0.6647403047827538 }, "004070": { "activation_energy_pred": 179.54122951781028, "activation_energy_ref": 134.3580436768243, "activation_energy_abs_error": 45.18318584098597, "enthalpy_of_reaction_pred": 181.70315589391976, "enthalpy_of_reaction_ref": 127.42516062679351, "enthalpy_of_reaction_abs_error": 54.277995267126244 }, "007068": { "activation_energy_pred": 77.22130774744437, "activation_energy_ref": 92.66350670024985, "activation_energy_abs_error": 15.442198952805484, "enthalpy_of_reaction_pred": 69.06904370410484, "enthalpy_of_reaction_ref": 47.062783129513264, "enthalpy_of_reaction_abs_error": 22.00626057459158 }, "007854": { "activation_energy_pred": 110.1231247841788, "activation_energy_ref": 84.15280604248983, "activation_energy_abs_error": 25.97031874168897, "enthalpy_of_reaction_pred": 98.16496951621957, "enthalpy_of_reaction_ref": 61.93103379305103, "enthalpy_of_reaction_abs_error": 36.23393572316854 }, "008020": { "activation_energy_pred": 73.77573758549988, "activation_energy_ref": 75.8711295798712, "activation_energy_abs_error": 2.0953919943713117, "enthalpy_of_reaction_pred": -4.886854412703542, "enthalpy_of_reaction_ref": -5.921619127388112, "enthalpy_of_reaction_abs_error": 1.0347647146845702 }, "011931": { "activation_energy_pred": 107.17299608342, "activation_energy_ref": 72.7342649291968, "activation_energy_abs_error": 34.438731154223206, "enthalpy_of_reaction_pred": -7.746902847808087, "enthalpy_of_reaction_ref": -6.0646639855985995, "enthalpy_of_reaction_abs_error": 1.6822388622094877 }, "006986": { "activation_energy_pred": 101.29525874831597, "activation_energy_ref": 87.55603772474569, "activation_energy_abs_error": 13.73922102357028, "enthalpy_of_reaction_pred": 61.727502051828196, "enthalpy_of_reaction_ref": 37.1172425787081, "enthalpy_of_reaction_abs_error": 24.610259473120095 }, "001991": { "activation_energy_pred": 71.69263144180877, "activation_energy_ref": 66.29162206905312, "activation_energy_abs_error": 5.401009372755652, "enthalpy_of_reaction_pred": 26.235877377010183, "enthalpy_of_reaction_ref": 26.808646332123317, "enthalpy_of_reaction_abs_error": 0.5727689551131334 }, "000843": { "activation_energy_pred": 74.38377937875339, "activation_energy_ref": 73.66371479714871, "activation_energy_abs_error": 0.7200645816046745, "enthalpy_of_reaction_pred": 73.30281619069865, "enthalpy_of_reaction_ref": 65.1507234161545, "enthalpy_of_reaction_abs_error": 8.152092774544144 }, "006388": { "activation_energy_pred": 103.47970519089722, "activation_energy_ref": 69.73651203294867, "activation_energy_abs_error": 33.743193157948554, "enthalpy_of_reaction_pred": 68.3033614459273, "enthalpy_of_reaction_ref": 49.23058317779214, "enthalpy_of_reaction_abs_error": 19.072778268135153 }, "008212": { "activation_energy_pred": 101.90330054159858, "activation_energy_ref": 83.87487539229915, "activation_energy_abs_error": 18.028425149299437, "enthalpy_of_reaction_pred": 73.70817738623009, "enthalpy_of_reaction_ref": 43.81832307274453, "enthalpy_of_reaction_abs_error": 29.889854313485557 }, "002728": { "activation_energy_pred": 88.56016118894331, "activation_energy_ref": 83.57824458385585, "activation_energy_abs_error": 4.981916605087463, "enthalpy_of_reaction_pred": 4.12117215449689, "enthalpy_of_reaction_ref": -0.6952927710080985, "enthalpy_of_reaction_abs_error": 4.816464925504988 }, "004887": { "activation_energy_pred": 96.67864513263339, "activation_energy_ref": 92.03468606816023, "activation_energy_abs_error": 4.643959064473165, "enthalpy_of_reaction_pred": 103.38962492521387, "enthalpy_of_reaction_ref": 77.38800234018709, "enthalpy_of_reaction_abs_error": 26.00162258502678 }, "005955": { "activation_energy_pred": 122.9595626424707, "activation_energy_ref": 110.82107700439519, "activation_energy_abs_error": 12.138485638075508, "enthalpy_of_reaction_pred": 32.868036937114084, "enthalpy_of_reaction_ref": 34.17021578949061, "enthalpy_of_reaction_abs_error": 1.302178852376528 }, "005169": { "activation_energy_pred": 56.5028466428339, "activation_energy_ref": 124.71233260116423, "activation_energy_abs_error": 68.20948595833033, "enthalpy_of_reaction_pred": 45.15273316815728, "enthalpy_of_reaction_ref": 41.41396495082881, "enthalpy_of_reaction_abs_error": 3.73876821732847 }, "010689": { "activation_energy_pred": 89.26954328108695, "activation_energy_ref": 82.13518030097475, "activation_energy_abs_error": 7.134362980112201, "enthalpy_of_reaction_pred": 96.94888592965435, "enthalpy_of_reaction_ref": 64.76043525341083, "enthalpy_of_reaction_abs_error": 32.18845067624352 }, "008676": { "activation_energy_pred": 104.2904275819019, "activation_energy_ref": 85.82511690992396, "activation_energy_abs_error": 18.46531067197793, "enthalpy_of_reaction_pred": 3.7158109589654487, "enthalpy_of_reaction_ref": 2.6564487487776205, "enthalpy_of_reaction_abs_error": 1.0593622101878282 }, "011569": { "activation_energy_pred": 118.50058949171216, "activation_energy_ref": 133.78838413380436, "activation_energy_abs_error": 15.287794642092194, "enthalpy_of_reaction_pred": 25.177434255369008, "enthalpy_of_reaction_ref": 25.698638275265694, "enthalpy_of_reaction_abs_error": 0.5212040198966861 }, "002942": { "activation_energy_pred": 173.30317112000193, "activation_energy_ref": 150.91459759988356, "activation_energy_abs_error": 22.38857352011837, "enthalpy_of_reaction_pred": 83.68456680941745, "enthalpy_of_reaction_ref": 56.378292645153124, "enthalpy_of_reaction_abs_error": 27.306274164264323 }, "003890": { "activation_energy_pred": 139.9059126220527, "activation_energy_ref": 114.0438880478032, "activation_energy_abs_error": 25.862024574249517, "enthalpy_of_reaction_pred": 38.52057360805338, "enthalpy_of_reaction_ref": 36.8895219717233, "enthalpy_of_reaction_abs_error": 1.6310516363300849 }, "009596": { "activation_energy_pred": 77.13122748176102, "activation_energy_ref": 74.80508207410458, "activation_energy_abs_error": 2.3261454076564405, "enthalpy_of_reaction_pred": -7.949583445559256, "enthalpy_of_reaction_ref": -7.08639376188512, "enthalpy_of_reaction_abs_error": 0.8631896836741362 }, "008444": { "activation_energy_pred": 82.49100328926579, "activation_energy_ref": 101.66093713449663, "activation_energy_abs_error": 19.169933845230844, "enthalpy_of_reaction_pred": -9.053066700056661, "enthalpy_of_reaction_ref": -9.014682928100228, "enthalpy_of_reaction_abs_error": 0.03838377195643261 }, "000629": { "activation_energy_pred": 91.89313101879088, "activation_energy_ref": 89.84695977097726, "activation_energy_abs_error": 2.046171247813618, "enthalpy_of_reaction_pred": 18.601574861299014, "enthalpy_of_reaction_ref": 19.956218339590123, "enthalpy_of_reaction_abs_error": 1.3546434782911092 }, "004289": { "activation_energy_pred": 146.27909141834243, "activation_energy_ref": 133.11896156944567, "activation_energy_abs_error": 13.160129848896759, "enthalpy_of_reaction_pred": 36.89912882595672, "enthalpy_of_reaction_ref": 38.60642585696769, "enthalpy_of_reaction_abs_error": 1.7072970310109667 }, "004873": { "activation_energy_pred": 144.53378627097118, "activation_energy_ref": 112.26562534715049, "activation_energy_abs_error": 32.26816092382069, "enthalpy_of_reaction_pred": 86.00413365048007, "enthalpy_of_reaction_ref": 59.6952338712872, "enthalpy_of_reaction_abs_error": 26.30889977919287 }, "006718": { "activation_energy_pred": 62.08782311450341, "activation_energy_ref": 79.35690743211308, "activation_energy_abs_error": 17.269084317609668, "enthalpy_of_reaction_pred": 27.0240797016304, "enthalpy_of_reaction_ref": 23.367969529383117, "enthalpy_of_reaction_abs_error": 3.6561101722472813 }, "009750": { "activation_energy_pred": 141.56113750376971, "activation_energy_ref": 124.57565671289922, "activation_energy_abs_error": 16.985480790870497, "enthalpy_of_reaction_pred": 124.53596729174023, "enthalpy_of_reaction_ref": 92.66859335458139, "enthalpy_of_reaction_abs_error": 31.867373937158845 }, "008682": { "activation_energy_pred": 78.7977123967139, "activation_energy_ref": 71.65164107098826, "activation_energy_abs_error": 7.146071325725643, "enthalpy_of_reaction_pred": 64.6100705533463, "enthalpy_of_reaction_ref": 53.30936367367394, "enthalpy_of_reaction_abs_error": 11.300706879672362 }, "003864": { "activation_energy_pred": 108.41159973642789, "activation_energy_ref": 104.78083148234873, "activation_energy_abs_error": 3.6307682540791575, "enthalpy_of_reaction_pred": 0.4504013283585664, "enthalpy_of_reaction_ref": 2.7307783727301285, "enthalpy_of_reaction_abs_error": 2.280377044371562 }, "009562": { "activation_energy_pred": 84.22504840345937, "activation_energy_ref": 62.11041935507092, "activation_energy_abs_error": 22.11462904838845, "enthalpy_of_reaction_pred": 50.028327547654044, "enthalpy_of_reaction_ref": 31.83639581670286, "enthalpy_of_reaction_abs_error": 18.191931730951183 }, "003058": { "activation_energy_pred": 93.50331576768076, "activation_energy_ref": 59.9208517568768, "activation_energy_abs_error": 33.58246401080396, "enthalpy_of_reaction_pred": 71.52373094367795, "enthalpy_of_reaction_ref": 34.27186240590527, "enthalpy_of_reaction_abs_error": 37.25186853777268 }, "010817": { "activation_energy_pred": 128.01531755333417, "activation_energy_ref": 137.34593563858652, "activation_energy_abs_error": 9.330618085252354, "enthalpy_of_reaction_pred": 0.6756019925524015, "enthalpy_of_reaction_ref": 1.5668183710367884, "enthalpy_of_reaction_abs_error": 0.891216378484387 }, "009106": { "activation_energy_pred": 109.58264319016598, "activation_energy_ref": 82.72140144996229, "activation_energy_abs_error": 26.861241740203695, "enthalpy_of_reaction_pred": 4.5940935492981225, "enthalpy_of_reaction_ref": 5.45858806106844, "enthalpy_of_reaction_abs_error": 0.8644945117703173 }, "006972": { "activation_energy_pred": 122.89200244320091, "activation_energy_ref": 118.88390603184234, "activation_energy_abs_error": 4.008096411358565, "enthalpy_of_reaction_pred": 26.798879037465667, "enthalpy_of_reaction_ref": 27.569110603188165, "enthalpy_of_reaction_abs_error": 0.7702315657224972 }, "004619": { "activation_energy_pred": 80.25025668067974, "activation_energy_ref": 59.80329093601904, "activation_energy_abs_error": 20.4469657446607, "enthalpy_of_reaction_pred": 52.21277399023529, "enthalpy_of_reaction_ref": 48.404429083893774, "enthalpy_of_reaction_abs_error": 3.8083449063415173 }, "001159": { "activation_energy_pred": 122.38530094882299, "activation_energy_ref": 129.40558290174522, "activation_energy_abs_error": 7.0202819529222324, "enthalpy_of_reaction_pred": 89.49474394526624, "enthalpy_of_reaction_ref": 93.26816677518946, "enthalpy_of_reaction_abs_error": 3.77342282992322 }, "001965": { "activation_energy_pred": 61.56986158690415, "activation_energy_ref": 57.53554388062912, "activation_energy_abs_error": 4.034317706275033, "enthalpy_of_reaction_pred": 13.264319120207801, "enthalpy_of_reaction_ref": 12.370702870044624, "enthalpy_of_reaction_abs_error": 0.893616250163177 }, "010219": { "activation_energy_pred": 130.27858422833378, "activation_energy_ref": 99.85528653286747, "activation_energy_abs_error": 30.423297695466317, "enthalpy_of_reaction_pred": 17.36297120829113, "enthalpy_of_reaction_ref": 14.084092451317701, "enthalpy_of_reaction_abs_error": 3.278878756973427 }, "009334": { "activation_energy_pred": 71.99665233845008, "activation_energy_ref": 95.35434008040465, "activation_energy_abs_error": 23.357687741954578, "enthalpy_of_reaction_pred": 46.706617751013255, "enthalpy_of_reaction_ref": 49.01354598195758, "enthalpy_of_reaction_abs_error": 2.3069282309443224 }, "000076": { "activation_energy_pred": 102.08346107293619, "activation_energy_ref": 97.09568570976262, "activation_energy_abs_error": 4.987775363173569, "enthalpy_of_reaction_pred": 18.094873366877437, "enthalpy_of_reaction_ref": 18.203487680730177, "enthalpy_of_reaction_abs_error": 0.10861431385274045 }, "001998": { "activation_energy_pred": 168.88923810207052, "activation_energy_ref": 106.14558980206493, "activation_energy_abs_error": 62.74364830000559, "enthalpy_of_reaction_pred": 45.53557429727516, "enthalpy_of_reaction_ref": 9.254924168461002, "enthalpy_of_reaction_abs_error": 36.28065012881416 }, "005504": { "activation_energy_pred": 107.81481797635206, "activation_energy_ref": 103.49796245570178, "activation_energy_abs_error": 4.316855520650279, "enthalpy_of_reaction_pred": 63.731787963042734, "enthalpy_of_reaction_ref": 33.036875236954074, "enthalpy_of_reaction_abs_error": 30.69491272608866 }, "006381": { "activation_energy_pred": 83.0990450825775, "activation_energy_ref": 66.90594842509017, "activation_energy_abs_error": 16.19309665748733, "enthalpy_of_reaction_pred": -5.314735674648546, "enthalpy_of_reaction_ref": -5.070783392438898, "enthalpy_of_reaction_abs_error": 0.24395228220964782 }, "011336": { "activation_energy_pred": 102.19606140506221, "activation_energy_ref": 102.90543031870038, "activation_energy_abs_error": 0.7093689136381727, "enthalpy_of_reaction_pred": 49.52162605326157, "enthalpy_of_reaction_ref": 50.1592551851063, "enthalpy_of_reaction_abs_error": 0.6376291318447329 }, "007253": { "activation_energy_pred": 110.19068498344859, "activation_energy_ref": 80.87203678293736, "activation_energy_abs_error": 29.318648200511234, "enthalpy_of_reaction_pred": 80.84703844075557, "enthalpy_of_reaction_ref": 64.52793842097162, "enthalpy_of_reaction_abs_error": 16.319100019783946 }, "002721": { "activation_energy_pred": 59.4529753436218, "activation_energy_ref": 36.67901545498171, "activation_energy_abs_error": 22.773959888640093, "enthalpy_of_reaction_pred": 14.277722109050956, "enthalpy_of_reaction_ref": 14.386129190941574, "enthalpy_of_reaction_abs_error": 0.10840708189061843 }, "011104": { "activation_energy_pred": 89.055602650129, "activation_energy_ref": 60.17928920252598, "activation_energy_abs_error": 28.876313447603025, "enthalpy_of_reaction_pred": 90.93602819603984, "enthalpy_of_reaction_ref": 53.20604744288721, "enthalpy_of_reaction_abs_error": 37.72998075315263 }, "007061": { "activation_energy_pred": 126.3375726052036, "activation_energy_ref": 115.61726370430551, "activation_energy_abs_error": 10.72030890089809, "enthalpy_of_reaction_pred": 91.90439105202677, "enthalpy_of_reaction_ref": 78.35399107940611, "enthalpy_of_reaction_abs_error": 13.550399972620653 }, "008815": { "activation_energy_pred": 71.50121087726438, "activation_energy_ref": 73.67978035690612, "activation_energy_abs_error": 2.1785694796417374, "enthalpy_of_reaction_pred": 27.001559635216836, "enthalpy_of_reaction_ref": 26.898790198320057, "enthalpy_of_reaction_abs_error": 0.10276943689677864 }, "002513": { "activation_energy_pred": 65.15055214738823, "activation_energy_ref": 60.31832942093024, "activation_energy_abs_error": 4.832222726457985, "enthalpy_of_reaction_pred": 17.498091606830712, "enthalpy_of_reaction_ref": 17.431541555502918, "enthalpy_of_reaction_abs_error": 0.06655005132779479 }, "011938": { "activation_energy_pred": 96.63360499980627, "activation_energy_ref": 78.9440372750687, "activation_energy_abs_error": 17.68956772473757, "enthalpy_of_reaction_pred": 74.00093824966461, "enthalpy_of_reaction_ref": 63.22737808313104, "enthalpy_of_reaction_abs_error": 10.77356016653357 }, "008029": { "activation_energy_pred": 89.71994460944552, "activation_energy_ref": 86.77895141858608, "activation_energy_abs_error": 2.9409931908594444, "enthalpy_of_reaction_pred": 91.4539897236391, "enthalpy_of_reaction_ref": 67.47926408922649, "enthalpy_of_reaction_abs_error": 23.974725634412607 }, "000244": { "activation_energy_pred": 117.11560540698702, "activation_energy_ref": 99.34791182092158, "activation_energy_abs_error": 17.767693586065434, "enthalpy_of_reaction_pred": 64.51999028766295, "enthalpy_of_reaction_ref": 34.85159724071855, "enthalpy_of_reaction_abs_error": 29.668393046944402 }, "001396": { "activation_energy_pred": 95.06846038374351, "activation_energy_ref": 77.21020211806172, "activation_energy_abs_error": 17.858258265681798, "enthalpy_of_reaction_pred": 36.167226667370414, "enthalpy_of_reaction_ref": 34.16005860778387, "enthalpy_of_reaction_abs_error": 2.0071680595865473 }, "005736": { "activation_energy_pred": 138.8136894007912, "activation_energy_ref": 113.54015314162825, "activation_energy_abs_error": 25.273536259162938, "enthalpy_of_reaction_pred": 118.98477091969107, "enthalpy_of_reaction_ref": 86.82224982167827, "enthalpy_of_reaction_abs_error": 32.1625210980128 }, "007405": { "activation_energy_pred": 100.9124176192272, "activation_energy_ref": 87.46408154856181, "activation_energy_abs_error": 13.448336070665391, "enthalpy_of_reaction_pred": 22.812827281450154, "enthalpy_of_reaction_ref": 24.625986232451396, "enthalpy_of_reaction_abs_error": 1.8131589510012418 }, "003899": { "activation_energy_pred": 130.0871636637894, "activation_energy_ref": 89.87996419527917, "activation_energy_abs_error": 40.207199468510225, "enthalpy_of_reaction_pred": 81.96178172845975, "enthalpy_of_reaction_ref": 48.60158157200203, "enthalpy_of_reaction_abs_error": 33.36020015645772 }, "011560": { "activation_energy_pred": 95.62020201096311, "activation_energy_ref": 95.35141375276726, "activation_energy_abs_error": 0.2687882581958547, "enthalpy_of_reaction_pred": 90.32798640272813, "enthalpy_of_reaction_ref": 60.65888796164654, "enthalpy_of_reaction_abs_error": 29.669098441081587 }, "002177": { "activation_energy_pred": 79.50709448888665, "activation_energy_ref": 65.67438588896766, "activation_energy_abs_error": 13.832708599918988, "enthalpy_of_reaction_pred": 47.1682791125786, "enthalpy_of_reaction_ref": 44.422738921042765, "enthalpy_of_reaction_abs_error": 2.745540191535838 }, "000620": { "activation_energy_pred": 64.46369012162904, "activation_energy_ref": 60.806137697945815, "activation_energy_abs_error": 3.657552423683228, "enthalpy_of_reaction_pred": 7.195161220559385, "enthalpy_of_reaction_ref": 10.285629651683848, "enthalpy_of_reaction_abs_error": 3.0904684311244637 }, "005352": { "activation_energy_pred": 96.46470450164634, "activation_energy_ref": 61.967074484651675, "activation_energy_abs_error": 34.49763001699466, "enthalpy_of_reaction_pred": 21.957064757560147, "enthalpy_of_reaction_ref": 21.572215002815938, "enthalpy_of_reaction_abs_error": 0.38484975474420935 }, "004280": { "activation_energy_pred": 80.5204974776716, "activation_energy_ref": 67.13132955136825, "activation_energy_abs_error": 13.389167926303344, "enthalpy_of_reaction_pred": 2.4659472727798857, "enthalpy_of_reaction_ref": 3.9707864331139717, "enthalpy_of_reaction_abs_error": 1.504839160334086 }, "000412": { "activation_energy_pred": 122.6555417458585, "activation_energy_ref": 114.76065212144749, "activation_energy_abs_error": 7.894889624411007, "enthalpy_of_reaction_pred": 55.82724465033971, "enthalpy_of_reaction_ref": 50.0991941219836, "enthalpy_of_reaction_abs_error": 5.728050528356107 }, "005160": { "activation_energy_pred": 109.42500272524194, "activation_energy_ref": 102.68020920729032, "activation_energy_abs_error": 6.744793517951621, "enthalpy_of_reaction_pred": 34.50074175244663, "enthalpy_of_reaction_ref": 35.65822957834462, "enthalpy_of_reaction_abs_error": 1.157487825897988 }, "010680": { "activation_energy_pred": 134.760077445535, "activation_energy_ref": 101.68906085309573, "activation_energy_abs_error": 33.071016592439264, "enthalpy_of_reaction_pred": 58.43957235480775, "enthalpy_of_reaction_ref": 56.81827924269601, "enthalpy_of_reaction_abs_error": 1.6212931121117435 }, "007637": { "activation_energy_pred": 65.15055214735912, "activation_energy_ref": 60.58214995637536, "activation_energy_abs_error": 4.568402190983761, "enthalpy_of_reaction_pred": -45.614394529751735, "enthalpy_of_reaction_ref": -44.221981265669456, "enthalpy_of_reaction_abs_error": 1.392413264082279 }, "011752": { "activation_energy_pred": 151.96540818890207, "activation_energy_ref": 150.24609276815318, "activation_energy_abs_error": 1.7193154207488988, "enthalpy_of_reaction_pred": 110.75368664390408, "enthalpy_of_reaction_ref": 103.10459428839386, "enthalpy_of_reaction_abs_error": 7.64909235551022 }, "003297": { "activation_energy_pred": 88.1322799269692, "activation_energy_ref": 78.62620342429727, "activation_energy_abs_error": 9.506076502671931, "enthalpy_of_reaction_pred": 21.95706475758925, "enthalpy_of_reaction_ref": 24.897367754834704, "enthalpy_of_reaction_abs_error": 2.9403029972454533 }, "002345": { "activation_energy_pred": 47.85514113830868, "activation_energy_ref": 39.46747688096366, "activation_energy_abs_error": 8.387664257345023, "enthalpy_of_reaction_pred": 40.01815802484634, "enthalpy_of_reaction_ref": 36.50040693784831, "enthalpy_of_reaction_abs_error": 3.5177510869980324 }, "010446": { "activation_energy_pred": 123.47752417009906, "activation_energy_ref": 94.1881337830855, "activation_energy_abs_error": 29.289390387013555, "enthalpy_of_reaction_pred": 81.88296149598318, "enthalpy_of_reaction_ref": 69.94700010097586, "enthalpy_of_reaction_abs_error": 11.935961395007325 }, "011594": { "activation_energy_pred": 110.66360637822072, "activation_energy_ref": 89.63631212734617, "activation_energy_abs_error": 21.027294250874547, "enthalpy_of_reaction_pred": 79.9011956511822, "enthalpy_of_reaction_ref": 78.44117121852469, "enthalpy_of_reaction_abs_error": 1.4600244326575194 }, "006523": { "activation_energy_pred": 85.41861192361102, "activation_energy_ref": 75.65820137868286, "activation_energy_abs_error": 9.760410544928163, "enthalpy_of_reaction_pred": 55.42188345477916, "enthalpy_of_reaction_ref": 40.0865138877416, "enthalpy_of_reaction_abs_error": 15.33536956703756 }, "003051": { "activation_energy_pred": 119.24375168350525, "activation_energy_ref": 100.46050502845901, "activation_energy_abs_error": 18.78324665504624, "enthalpy_of_reaction_pred": 68.93392330559436, "enthalpy_of_reaction_ref": 68.79440711918869, "enthalpy_of_reaction_abs_error": 0.13951618640567176 }, "002183": { "activation_energy_pred": 115.61802099019405, "activation_energy_ref": 93.74521596339764, "activation_energy_abs_error": 21.872805026796414, "enthalpy_of_reaction_pred": 17.29541100905044, "enthalpy_of_reaction_ref": 16.859760340244975, "enthalpy_of_reaction_abs_error": 0.4356506688054651 }, "001706": { "activation_energy_pred": 92.42235257961147, "activation_energy_ref": 83.0034707760351, "activation_energy_abs_error": 9.418881803576369, "enthalpy_of_reaction_pred": 84.94569052882434, "enthalpy_of_reaction_ref": 65.5444354587089, "enthalpy_of_reaction_abs_error": 19.40125507011544 }, "004274": { "activation_energy_pred": 88.8754421187623, "activation_energy_ref": 81.52828516284353, "activation_energy_abs_error": 7.347156955918763, "enthalpy_of_reaction_pred": 57.246008834656095, "enthalpy_of_reaction_ref": 57.237814930675086, "enthalpy_of_reaction_abs_error": 0.008193903981009498 }, "001534": { "activation_energy_pred": 78.21219066981575, "activation_energy_ref": 66.8372936200467, "activation_energy_abs_error": 11.37489704976906, "enthalpy_of_reaction_pred": -31.291632287873654, "enthalpy_of_reaction_ref": -31.75949227446108, "enthalpy_of_reaction_abs_error": 0.46785998658742756 }, "005194": { "activation_energy_pred": 132.699491368272, "activation_energy_ref": 116.72226461228274, "activation_energy_abs_error": 15.97722675598925, "enthalpy_of_reaction_pred": 100.18051546062634, "enthalpy_of_reaction_ref": 66.66677238204284, "enthalpy_of_reaction_abs_error": 33.5137430785835 }, "004046": { "activation_energy_pred": 105.15745013902779, "activation_energy_ref": 102.30297882598825, "activation_energy_abs_error": 2.8544713130395394, "enthalpy_of_reaction_pred": 63.30390670109773, "enthalpy_of_reaction_ref": 61.540939844504464, "enthalpy_of_reaction_abs_error": 1.7629668565932661 }, "010674": { "activation_energy_pred": 110.6185662453936, "activation_energy_ref": 71.38735730812186, "activation_energy_abs_error": 39.23120893727173, "enthalpy_of_reaction_pred": 8.039663711213507, "enthalpy_of_reaction_ref": 5.900477706512902, "enthalpy_of_reaction_abs_error": 2.139186004700605 }, "006711": { "activation_energy_pred": 80.1489163817896, "activation_energy_ref": 64.88527681541746, "activation_energy_abs_error": 15.263639566372149, "enthalpy_of_reaction_pred": 58.30445195626817, "enthalpy_of_reaction_ref": 56.22594213555567, "enthalpy_of_reaction_abs_error": 2.0785098207124975 }, "003263": { "activation_energy_pred": 86.62343547696946, "activation_energy_ref": 102.60239452132373, "activation_energy_abs_error": 15.97895904435427, "enthalpy_of_reaction_pred": 13.027858422836289, "enthalpy_of_reaction_ref": 15.115514111152152, "enthalpy_of_reaction_abs_error": 2.087655688315863 }, "009759": { "activation_energy_pred": 130.2110240290931, "activation_energy_ref": 114.47404596477281, "activation_energy_abs_error": 15.736978064320283, "enthalpy_of_reaction_pred": 55.962365048821084, "enthalpy_of_reaction_ref": 54.611955949891126, "enthalpy_of_reaction_abs_error": 1.3504090989299584 }, "000082": { "activation_energy_pred": 119.48021238087676, "activation_energy_ref": 108.58889090959565, "activation_energy_abs_error": 10.891321471281117, "enthalpy_of_reaction_pred": 61.02937999286223, "enthalpy_of_reaction_ref": 59.98597631926532, "enthalpy_of_reaction_abs_error": 1.043403673596913 }, "001150": { "activation_energy_pred": 141.35845690598944, "activation_energy_ref": 121.24327147516306, "activation_energy_abs_error": 20.115185430826386, "enthalpy_of_reaction_pred": 85.23845139224431, "enthalpy_of_reaction_ref": 66.37280635529896, "enthalpy_of_reaction_abs_error": 18.865645036945352 }, "004422": { "activation_energy_pred": 98.90813170801266, "activation_energy_ref": 65.80785300763091, "activation_energy_abs_error": 33.10027870038175, "enthalpy_of_reaction_pred": 100.82233735354384, "enthalpy_of_reaction_ref": 50.72659225287498, "enthalpy_of_reaction_abs_error": 50.095745100668864 }, "006375": { "activation_energy_pred": 126.51773313654121, "activation_energy_ref": 100.22239581428585, "activation_energy_abs_error": 26.295337322255364, "enthalpy_of_reaction_pred": 86.67973564303247, "enthalpy_of_reaction_ref": 81.26795063065947, "enthalpy_of_reaction_abs_error": 5.411785012373002 }, "010210": { "activation_energy_pred": 57.381129233166575, "activation_energy_ref": 48.7577615834889, "activation_energy_abs_error": 8.623367649677675, "enthalpy_of_reaction_pred": 4.346372818690725, "enthalpy_of_reaction_ref": 3.784102936129784, "enthalpy_of_reaction_abs_error": 0.5622698825609405 }, "003607": { "activation_energy_pred": 66.17521516937995, "activation_energy_ref": 46.74474270263454, "activation_energy_abs_error": 19.430472466745414, "enthalpy_of_reaction_pred": 26.933999435947044, "enthalpy_of_reaction_ref": 16.498929039866198, "enthalpy_of_reaction_abs_error": 10.435070396080846 }, "009933": { "activation_energy_pred": 97.7821283871017, "activation_energy_ref": 120.44528295469354, "activation_energy_abs_error": 22.663154567591846, "enthalpy_of_reaction_pred": 36.79778852706659, "enthalpy_of_reaction_ref": 38.85720825206954, "enthalpy_of_reaction_abs_error": 2.059419725002954 }, "006147": { "activation_energy_pred": 48.800983927882044, "activation_energy_ref": 52.36230984388385, "activation_energy_abs_error": 3.561325916001806, "enthalpy_of_reaction_pred": -17.63321200531209, "enthalpy_of_reaction_ref": -15.758900367072783, "enthalpy_of_reaction_abs_error": 1.8743116382393055 }, "007095": { "activation_energy_pred": 105.43895096925553, "activation_energy_ref": 86.09903488817508, "activation_energy_abs_error": 19.339916081080446, "enthalpy_of_reaction_pred": -2.161926376109477, "enthalpy_of_reaction_ref": -1.0336078399559483, "enthalpy_of_reaction_abs_error": 1.1283185361535288 }, "010022": { "activation_energy_pred": 58.01169109286275, "activation_energy_ref": 53.07938365614973, "activation_energy_abs_error": 4.9323074367130175, "enthalpy_of_reaction_pred": 32.406375575548736, "enthalpy_of_reaction_ref": 36.447823967726436, "enthalpy_of_reaction_abs_error": 4.041448392177699 }, "003435": { "activation_energy_pred": 101.20517848266172, "activation_energy_ref": 81.01728972137789, "activation_energy_abs_error": 20.18788876128383, "enthalpy_of_reaction_pred": 24.209071399382083, "enthalpy_of_reaction_ref": 21.882861548569053, "enthalpy_of_reaction_abs_error": 2.3262098508130293 }, "001362": { "activation_energy_pred": 73.84329778474057, "activation_energy_ref": 66.53403668833198, "activation_energy_abs_error": 7.309261096408591, "enthalpy_of_reaction_pred": -18.624094927712576, "enthalpy_of_reaction_ref": -20.236031392705627, "enthalpy_of_reaction_abs_error": 1.6119364649930503 }, "004610": { "activation_energy_pred": 94.48293865684536, "activation_energy_ref": 96.58856469986495, "activation_energy_abs_error": 2.1056260430195834, "enthalpy_of_reaction_pred": 91.69045042101061, "enthalpy_of_reaction_ref": 90.48912024995661, "enthalpy_of_reaction_abs_error": 1.2013301710539963 }, "007608": { "activation_energy_pred": 81.56768056610599, "activation_energy_ref": 71.16128548214328, "activation_energy_abs_error": 10.406395083962707, "enthalpy_of_reaction_pred": 3.625730693282094, "enthalpy_of_reaction_ref": 7.518192929797806, "enthalpy_of_reaction_abs_error": 3.892462236515712 }, "008640": { "activation_energy_pred": 61.4797813212499, "activation_energy_ref": 65.24089922255371, "activation_energy_abs_error": 3.7611179013038054, "enthalpy_of_reaction_pred": 56.21008577942848, "enthalpy_of_reaction_ref": 50.3157254824182, "enthalpy_of_reaction_abs_error": 5.89436029701028 }, "009792": { "activation_energy_pred": 166.58093129421468, "activation_energy_ref": 122.40710220995243, "activation_energy_abs_error": 44.17382908426225, "enthalpy_of_reaction_pred": 123.47752417006996, "enthalpy_of_reaction_ref": 74.21942204408697, "enthalpy_of_reaction_abs_error": 49.25810212598299 }, "005963": { "activation_energy_pred": 102.88292343079229, "activation_energy_ref": 98.2678689090535, "activation_energy_abs_error": 4.615054521738784, "enthalpy_of_reaction_pred": 87.4566779344459, "enthalpy_of_reaction_ref": 79.26496324132313, "enthalpy_of_reaction_abs_error": 8.191714693122776 }, "002974": { "activation_energy_pred": 116.2711029163329, "activation_energy_ref": 107.31684202837641, "activation_energy_abs_error": 8.95426088795648, "enthalpy_of_reaction_pred": 0.8107223910628818, "enthalpy_of_reaction_ref": 1.6774007220519707, "enthalpy_of_reaction_abs_error": 0.8666783309890889 }, "008472": { "activation_energy_pred": 48.10286186891608, "activation_energy_ref": 43.36734439217253, "activation_energy_abs_error": 4.735517476743553, "enthalpy_of_reaction_pred": 1.3512039850756992, "enthalpy_of_reaction_ref": 0.13937693991465494, "enthalpy_of_reaction_abs_error": 1.2118270451610442 }, "002148": { "activation_energy_pred": 104.24538744910387, "activation_energy_ref": 70.19678174398723, "activation_energy_abs_error": 34.04860570511664, "enthalpy_of_reaction_pred": 80.0926162157557, "enthalpy_of_reaction_ref": 64.35656038159505, "enthalpy_of_reaction_abs_error": 15.736055834160652 }, "005709": { "activation_energy_pred": 124.87376828800188, "activation_energy_ref": 132.3661003911693, "activation_energy_abs_error": 7.492332103167428, "enthalpy_of_reaction_pred": 138.29572787316283, "enthalpy_of_reaction_ref": 123.13284638311598, "enthalpy_of_reaction_abs_error": 15.162881490046857 }, "011907": { "activation_energy_pred": 102.53386240132386, "activation_energy_ref": 93.3140230323479, "activation_energy_abs_error": 9.219839368975954, "enthalpy_of_reaction_pred": 23.150628277740907, "enthalpy_of_reaction_ref": 24.139587216224754, "enthalpy_of_reaction_abs_error": 0.9889589384838473 }, "007862": { "activation_energy_pred": 116.92418484244263, "activation_energy_ref": 91.29582644547918, "activation_energy_abs_error": 25.62835839696345, "enthalpy_of_reaction_pred": 27.046599768073065, "enthalpy_of_reaction_ref": 29.191872132068966, "enthalpy_of_reaction_abs_error": 2.1452723639959004 }, "008016": { "activation_energy_pred": 75.96018402802292, "activation_energy_ref": 67.12321623065509, "activation_energy_abs_error": 8.836967797367834, "enthalpy_of_reaction_pred": 31.257852188224206, "enthalpy_of_reaction_ref": 32.453315920283785, "enthalpy_of_reaction_abs_error": 1.1954637320595793 }, "011309": { "activation_energy_pred": 89.65238441020483, "activation_energy_ref": 63.46830632080673, "activation_energy_abs_error": 26.1840780893981, "enthalpy_of_reaction_pred": 40.288398821867304, "enthalpy_of_reaction_ref": 37.43143587061786, "enthalpy_of_reaction_abs_error": 2.856962951249443 }, "008224": { "activation_energy_pred": 113.14081368420739, "activation_energy_ref": 99.24837068695342, "activation_energy_abs_error": 13.892442997253966, "enthalpy_of_reaction_pred": 30.266969265823718, "enthalpy_of_reaction_ref": 31.628034127264982, "enthalpy_of_reaction_abs_error": 1.361064861441264 }, "000049": { "activation_energy_pred": 71.72641154142912, "activation_energy_ref": 49.882523140578996, "activation_energy_abs_error": 21.84388840085012, "enthalpy_of_reaction_pred": 14.52544283962925, "enthalpy_of_reaction_ref": 16.48629859238281, "enthalpy_of_reaction_abs_error": 1.9608557527535595 }, "000875": { "activation_energy_pred": 89.38214361318387, "activation_energy_ref": 78.15524867066415, "activation_energy_abs_error": 11.22689494251972, "enthalpy_of_reaction_pred": -14.716863404173637, "enthalpy_of_reaction_ref": -13.97239344730042, "enthalpy_of_reaction_abs_error": 0.7444699568732176 }, "006178": { "activation_energy_pred": 128.0603576861613, "activation_energy_ref": 90.249144634392, "activation_energy_abs_error": 37.8112130517693, "enthalpy_of_reaction_pred": 115.37030025960121, "enthalpy_of_reaction_ref": 89.24664381843468, "enthalpy_of_reaction_abs_error": 26.12365644116653 }, "009130": { "activation_energy_pred": 91.24004909268115, "activation_energy_ref": 85.29078213285538, "activation_energy_abs_error": 5.9492669598257635, "enthalpy_of_reaction_pred": -12.386036529933335, "enthalpy_of_reaction_ref": -9.19631409549038, "enthalpy_of_reaction_abs_error": 3.189722434442956 }, "006944": { "activation_energy_pred": 111.85716989840148, "activation_energy_ref": 124.93104706707527, "activation_energy_abs_error": 13.07387716867379, "enthalpy_of_reaction_pred": 25.695395782968262, "enthalpy_of_reaction_ref": 25.289263596816454, "enthalpy_of_reaction_abs_error": 0.40613218615180813 }, "007896": { "activation_energy_pred": 108.97460139688337, "activation_energy_ref": 93.24788090065704, "activation_energy_abs_error": 15.726720496226335, "enthalpy_of_reaction_pred": 108.56924020135193, "enthalpy_of_reaction_ref": 77.25154124840628, "enthalpy_of_reaction_abs_error": 31.317698952945648 }, "010821": { "activation_energy_pred": 95.1360205830133, "activation_energy_ref": 72.78154387581162, "activation_energy_abs_error": 22.354476707201684, "enthalpy_of_reaction_pred": 83.45936614525272, "enthalpy_of_reaction_ref": 68.27306843941915, "enthalpy_of_reaction_abs_error": 15.186297705833567 }, "007298": { "activation_energy_pred": 92.24219204825931, "activation_energy_ref": 78.58329200625303, "activation_energy_abs_error": 13.65890004200628, "enthalpy_of_reaction_pred": 61.457261254807236, "enthalpy_of_reaction_ref": 51.082258271897445, "enthalpy_of_reaction_abs_error": 10.375002982909791 }, "009302": { "activation_energy_pred": 177.7508842375537, "activation_energy_ref": 131.5701579907327, "activation_energy_abs_error": 46.180726246820996, "enthalpy_of_reaction_pred": 125.79709101113258, "enthalpy_of_reaction_ref": 105.98904012475396, "enthalpy_of_reaction_abs_error": 19.808050886378624 }, "003638": { "activation_energy_pred": 110.85502694279421, "activation_energy_ref": 88.49501362541923, "activation_energy_abs_error": 22.360013317374978, "enthalpy_of_reaction_pred": 18.016053134429967, "enthalpy_of_reaction_ref": 15.776218184677418, "enthalpy_of_reaction_abs_error": 2.2398349497525487 }, "000881": { "activation_energy_pred": 94.4604185904609, "activation_energy_ref": 92.68326521583367, "activation_energy_abs_error": 1.7771533746272326, "enthalpy_of_reaction_pred": -12.870217957912246, "enthalpy_of_reaction_ref": -10.950750074029202, "enthalpy_of_reaction_abs_error": 1.9194678838830441 }, "001953": { "activation_energy_pred": 135.7960005007626, "activation_energy_ref": 116.13374395493884, "activation_energy_abs_error": 19.662256545823766, "enthalpy_of_reaction_pred": 33.94900012519793, "enthalpy_of_reaction_ref": 35.15793260827195, "enthalpy_of_reaction_abs_error": 1.2089324830740225 }, "011799": { "activation_energy_pred": 69.87976609516772, "activation_energy_ref": 51.673342870140914, "activation_energy_abs_error": 18.20642322502681, "enthalpy_of_reaction_pred": 55.75968445104081, "enthalpy_of_reaction_ref": 17.050301828043303, "enthalpy_of_reaction_abs_error": 38.70938262299751 }, "009766": { "activation_energy_pred": 82.22076249227393, "activation_energy_ref": 65.99800462380517, "activation_energy_abs_error": 16.22275786846876, "enthalpy_of_reaction_pred": 40.1082382905297, "enthalpy_of_reaction_ref": 28.584021610789932, "enthalpy_of_reaction_abs_error": 11.524216679739766 }, "005997": { "activation_energy_pred": 152.1906088530959, "activation_energy_ref": 126.82152646707254, "activation_energy_abs_error": 25.369082386023365, "enthalpy_of_reaction_pred": 69.22668416905799, "enthalpy_of_reaction_ref": 59.280633545160526, "enthalpy_of_reaction_abs_error": 9.946050623897463 }, "004845": { "activation_energy_pred": 123.02712284171139, "activation_energy_ref": 118.07691475879983, "activation_energy_abs_error": 4.9502080829115584, "enthalpy_of_reaction_pred": 27.283060465444578, "enthalpy_of_reaction_ref": 28.509875470539555, "enthalpy_of_reaction_abs_error": 1.226815005094977 }, "004079": { "activation_energy_pred": 92.39983251321246, "activation_energy_ref": 82.81091410436784, "activation_energy_abs_error": 9.58891840884462, "enthalpy_of_reaction_pred": 33.149537767341826, "enthalpy_of_reaction_ref": 35.630481926200446, "enthalpy_of_reaction_abs_error": 2.4809441588586196 }, "001739": { "activation_energy_pred": 103.78372608753853, "activation_energy_ref": 85.47152148379246, "activation_energy_abs_error": 18.312204603746068, "enthalpy_of_reaction_pred": 23.98387073521735, "enthalpy_of_reaction_ref": 21.40400218378636, "enthalpy_of_reaction_abs_error": 2.579868551430991 }, "005399": { "activation_energy_pred": 59.05887418129714, "activation_energy_ref": 47.37399625350372, "activation_energy_abs_error": 11.684877927793423, "enthalpy_of_reaction_pred": -2.510987405607011, "enthalpy_of_reaction_ref": -2.558971995371394, "enthalpy_of_reaction_abs_error": 0.04798458976438269 }, "003852": { "activation_energy_pred": 65.01543174887775, "activation_energy_ref": 64.68128033273388, "activation_energy_abs_error": 0.3341514161438681, "enthalpy_of_reaction_pred": 34.59082201810088, "enthalpy_of_reaction_ref": 29.58829212890123, "enthalpy_of_reaction_abs_error": 5.00252988919965 }, "010479": { "activation_energy_pred": 102.73654299910413, "activation_energy_ref": 90.92515912279487, "activation_energy_abs_error": 11.811383876309264, "enthalpy_of_reaction_pred": 91.29634925874416, "enthalpy_of_reaction_ref": 78.2035195841745, "enthalpy_of_reaction_abs_error": 13.092829674569657 }, "002980": { "activation_energy_pred": 69.51944503249251, "activation_energy_ref": 57.136845522443764, "activation_energy_abs_error": 12.382599510048749, "enthalpy_of_reaction_pred": -23.623549672513036, "enthalpy_of_reaction_ref": -21.817923733004136, "enthalpy_of_reaction_abs_error": 1.8056259395089 }, "008486": { "activation_energy_pred": 65.39827287796652, "activation_energy_ref": 55.16169451517635, "activation_energy_abs_error": 10.23657836279017, "enthalpy_of_reaction_pred": 26.190837244183058, "enthalpy_of_reaction_ref": 23.608137413917575, "enthalpy_of_reaction_abs_error": 2.582699830265483 }, "009554": { "activation_energy_pred": 82.31084275792819, "activation_energy_ref": 65.57859368465142, "activation_energy_abs_error": 16.732249073276762, "enthalpy_of_reaction_pred": 76.1628646258032, "enthalpy_of_reaction_ref": 43.90544303364004, "enthalpy_of_reaction_abs_error": 32.257421592163155 }, "006140": { "activation_energy_pred": 91.07114859455032, "activation_energy_ref": 88.74614366074093, "activation_energy_abs_error": 2.325004933809396, "enthalpy_of_reaction_pred": 93.63843616619124, "enthalpy_of_reaction_ref": 71.49617642027442, "enthalpy_of_reaction_abs_error": 22.142259745916817 }, "009934": { "activation_energy_pred": 94.11135756096337, "activation_energy_ref": 91.13143779459642, "activation_energy_abs_error": 2.9799197663669474, "enthalpy_of_reaction_pred": 102.12850120579242, "enthalpy_of_reaction_ref": 74.18961007401231, "enthalpy_of_reaction_abs_error": 27.93889113178011 }, "010025": { "activation_energy_pred": 54.65620119657251, "activation_energy_ref": 105.62769301171647, "activation_energy_abs_error": 50.97149181514396, "enthalpy_of_reaction_pred": 21.844464425492333, "enthalpy_of_reaction_ref": 20.675040016736602, "enthalpy_of_reaction_abs_error": 1.1694244087557308 }, "007092": { "activation_energy_pred": 108.0963188065798, "activation_energy_ref": 73.56523666423163, "activation_energy_abs_error": 34.53108214234817, "enthalpy_of_reaction_pred": 29.073405745701166, "enthalpy_of_reaction_ref": 30.629422552126925, "enthalpy_of_reaction_abs_error": 1.5560168064257596 }, "009108": { "activation_energy_pred": 75.68994323103107, "activation_energy_ref": 60.2839766042307, "activation_energy_abs_error": 15.405966626800364, "enthalpy_of_reaction_pred": -6.643419593310682, "enthalpy_of_reaction_ref": -2.8877894577744883, "enthalpy_of_reaction_abs_error": 3.755630135536194 }, "003432": { "activation_energy_pred": 164.44152498448966, "activation_energy_ref": 126.56699809149723, "activation_energy_abs_error": 37.874526892992435, "enthalpy_of_reaction_pred": 79.27063379148603, "enthalpy_of_reaction_ref": 41.474372461932944, "enthalpy_of_reaction_abs_error": 37.79626132955309 }, "010819": { "activation_energy_pred": 121.7322190226987, "activation_energy_ref": 117.02700874136644, "activation_energy_abs_error": 4.705210281332256, "enthalpy_of_reaction_pred": 112.36387139279395, "enthalpy_of_reaction_ref": 113.32193296498735, "enthalpy_of_reaction_abs_error": 0.9580615721934009 }, "001365": { "activation_energy_pred": 61.34466092273942, "activation_energy_ref": 48.047983509808546, "activation_energy_abs_error": 13.296677412930876, "enthalpy_of_reaction_pred": -7.183901187352603, "enthalpy_of_reaction_ref": -6.742576752847526, "enthalpy_of_reaction_abs_error": 0.4413244345050771 }, "004617": { "activation_energy_pred": 62.74090504064225, "activation_energy_ref": 46.82063633122016, "activation_energy_abs_error": 15.92026870942209, "enthalpy_of_reaction_pred": -5.6863167705596425, "enthalpy_of_reaction_ref": -6.997993179684272, "enthalpy_of_reaction_abs_error": 1.3116764091246296 }, "000085": { "activation_energy_pred": 95.09098045015708, "activation_energy_ref": 78.46494836738566, "activation_energy_abs_error": 16.626032082771417, "enthalpy_of_reaction_pred": 73.31407622390543, "enthalpy_of_reaction_ref": 61.92935137744644, "enthalpy_of_reaction_abs_error": 11.384724846458994 }, "001157": { "activation_energy_pred": 106.76763488790311, "activation_energy_ref": 121.92326161243545, "activation_energy_abs_error": 15.15562672453234, "enthalpy_of_reaction_pred": 38.62191390692897, "enthalpy_of_reaction_ref": 40.44657266118156, "enthalpy_of_reaction_abs_error": 1.8246587542525958 }, "004425": { "activation_energy_pred": 87.24273730348796, "activation_energy_ref": 66.48583354582661, "activation_energy_abs_error": 20.756903757661348, "enthalpy_of_reaction_pred": 14.05252144485712, "enthalpy_of_reaction_ref": 16.336281915922882, "enthalpy_of_reaction_abs_error": 2.2837604710657615 }, "006372": { "activation_energy_pred": 95.49634164568852, "activation_energy_ref": 94.46757321702898, "activation_energy_abs_error": 1.0287684286595322, "enthalpy_of_reaction_pred": 13.151718788139988, "enthalpy_of_reaction_ref": 16.120836209564004, "enthalpy_of_reaction_abs_error": 2.9691174214240164 }, "010217": { "activation_energy_pred": 100.68721695503336, "activation_energy_ref": 96.67718296506791, "activation_energy_abs_error": 4.01003398996545, "enthalpy_of_reaction_pred": 37.42835038676276, "enthalpy_of_reaction_ref": 38.28932889056159, "enthalpy_of_reaction_abs_error": 0.8609785037988331 }, "003600": { "activation_energy_pred": 99.39231313602068, "activation_energy_ref": 116.38538390444592, "activation_energy_abs_error": 16.99307076842524, "enthalpy_of_reaction_pred": 23.161888310976792, "enthalpy_of_reaction_ref": 26.15339475098881, "enthalpy_of_reaction_abs_error": 2.9915064400120173 }, "001533": { "activation_energy_pred": 80.63309780976851, "activation_energy_ref": 64.3889479013742, "activation_energy_abs_error": 16.24414990839432, "enthalpy_of_reaction_pred": 60.173617468972225, "enthalpy_of_reaction_ref": 57.419654431170784, "enthalpy_of_reaction_abs_error": 2.753963037801441 }, "005193": { "activation_energy_pred": 131.6860883794725, "activation_energy_ref": 107.48241227958351, "activation_energy_abs_error": 24.20367609988898, "enthalpy_of_reaction_pred": 9.627328393718926, "enthalpy_of_reaction_ref": 8.789984218339669, "enthalpy_of_reaction_abs_error": 0.8373441753792576 }, "004041": { "activation_energy_pred": 88.3800006575766, "activation_energy_ref": 64.92054247009219, "activation_energy_abs_error": 23.459458187484415, "enthalpy_of_reaction_pred": 76.93980691721663, "enthalpy_of_reaction_ref": 48.142040524980985, "enthalpy_of_reaction_abs_error": 28.797766392235644 }, "010673": { "activation_energy_pred": 114.40193740359973, "activation_energy_ref": 86.75852228369331, "activation_energy_abs_error": 27.64341511990642, "enthalpy_of_reaction_pred": 18.151173532911344, "enthalpy_of_reaction_ref": 16.390088592394022, "enthalpy_of_reaction_abs_error": 1.7610849405173212 }, "006716": { "activation_energy_pred": 38.73451423901133, "activation_energy_ref": 43.4606624521839, "activation_energy_abs_error": 4.726148213172564, "enthalpy_of_reaction_pred": -25.19995432178257, "enthalpy_of_reaction_ref": -24.85072353409487, "enthalpy_of_reaction_abs_error": 0.3492307876877021 }, "003264": { "activation_energy_pred": 102.97300369647564, "activation_energy_ref": 85.67914785764879, "activation_energy_abs_error": 17.293855838826858, "enthalpy_of_reaction_pred": 21.653043860947946, "enthalpy_of_reaction_ref": 24.186002772534266, "enthalpy_of_reaction_abs_error": 2.53295891158632 }, "010441": { "activation_energy_pred": 106.72259475509054, "activation_energy_ref": 86.44848843818181, "activation_energy_abs_error": 20.27410631690873, "enthalpy_of_reaction_pred": -3.1753293649526313, "enthalpy_of_reaction_ref": -3.5410336361965165, "enthalpy_of_reaction_abs_error": 0.36570427124388516 }, "006524": { "activation_energy_pred": 77.60414887656225, "activation_energy_ref": 70.6660160550382, "activation_energy_abs_error": 6.93813282152405, "enthalpy_of_reaction_pred": -21.664303894154727, "enthalpy_of_reaction_ref": -23.261647842038656, "enthalpy_of_reaction_abs_error": 1.5973439478839282 }, "011593": { "activation_energy_pred": 122.9595626424707, "activation_energy_ref": 93.75453937335988, "activation_energy_abs_error": 29.205023269110825, "enthalpy_of_reaction_pred": 19.344737053092103, "enthalpy_of_reaction_ref": 14.795910432789242, "enthalpy_of_reaction_abs_error": 4.548826620302862 }, "003056": { "activation_energy_pred": 94.02127729528002, "activation_energy_ref": 92.6520340704592, "activation_energy_abs_error": 1.3692432248208206, "enthalpy_of_reaction_pred": -0.15764046492404304, "enthalpy_of_reaction_ref": 1.7704567968321498, "enthalpy_of_reaction_abs_error": 1.928097261756193 }, "002184": { "activation_energy_pred": 78.43739133400959, "activation_energy_ref": 69.48739272620878, "activation_energy_abs_error": 8.949998607800808, "enthalpy_of_reaction_pred": 29.208526144182542, "enthalpy_of_reaction_ref": 30.50679057641537, "enthalpy_of_reaction_abs_error": 1.298264432232827 }, "001701": { "activation_energy_pred": 78.50495153327938, "activation_energy_ref": 62.78081688081147, "activation_energy_abs_error": 15.72413465246791, "enthalpy_of_reaction_pred": 9.852529057883658, "enthalpy_of_reaction_ref": 4.659278821432963, "enthalpy_of_reaction_abs_error": 5.1932502364506945 }, "004273": { "activation_energy_pred": 86.06043381651398, "activation_energy_ref": 83.31305482276366, "activation_energy_abs_error": 2.747378993750317, "enthalpy_of_reaction_pred": -1.1710434537380934, "enthalpy_of_reaction_ref": -2.613931971398415, "enthalpy_of_reaction_abs_error": 1.4428885176603217 }, "000415": { "activation_energy_pred": 101.7681801430881, "activation_energy_ref": 87.830254774075, "activation_energy_abs_error": 13.9379253690131, "enthalpy_of_reaction_pred": 23.71362993819639, "enthalpy_of_reaction_ref": 19.349698640377028, "enthalpy_of_reaction_abs_error": 4.363931297819363 }, "004889": { "activation_energy_pred": 98.96443187407567, "activation_energy_ref": 82.05447210615966, "activation_energy_abs_error": 16.909959767916007, "enthalpy_of_reaction_pred": -8.411244807124604, "enthalpy_of_reaction_ref": -8.759556661592796, "enthalpy_of_reaction_abs_error": 0.3483118544681929 }, "005167": { "activation_energy_pred": 121.95741968686343, "activation_energy_ref": 126.52562601692625, "activation_energy_abs_error": 4.5682063300628215, "enthalpy_of_reaction_pred": 96.55478476732969, "enthalpy_of_reaction_ref": 77.0730506403197, "enthalpy_of_reaction_abs_error": 19.481734127009986 }, "007630": { "activation_energy_pred": 78.40361123438925, "activation_energy_ref": 59.764422059379285, "activation_energy_abs_error": 18.63918917500996, "enthalpy_of_reaction_pred": 51.570952097303234, "enthalpy_of_reaction_ref": 40.470216401532525, "enthalpy_of_reaction_abs_error": 11.100735695770709 }, "010687": { "activation_energy_pred": 93.12047463859199, "activation_energy_ref": 87.01795150799444, "activation_energy_abs_error": 6.102523130597547, "enthalpy_of_reaction_pred": 35.559184874087805, "enthalpy_of_reaction_ref": 39.36497860873351, "enthalpy_of_reaction_abs_error": 3.805793734645704 }, "011755": { "activation_energy_pred": 59.835816472710576, "activation_energy_ref": 55.103421100997366, "activation_energy_abs_error": 4.73239537171321, "enthalpy_of_reaction_pred": 62.380583977967035, "enthalpy_of_reaction_ref": 49.76763475703774, "enthalpy_of_reaction_abs_error": 12.612949220929295 }, "003290": { "activation_energy_pred": 104.12152708377107, "activation_energy_ref": 78.90704684791854, "activation_energy_abs_error": 25.214480235852534, "enthalpy_of_reaction_pred": 55.77094448424759, "enthalpy_of_reaction_ref": 33.255547220411245, "enthalpy_of_reaction_abs_error": 22.51539726383635 }, "008678": { "activation_energy_pred": 125.43676994845737, "activation_energy_ref": 123.83516299288021, "activation_energy_abs_error": 1.6016069555771537, "enthalpy_of_reaction_pred": 133.47643365969998, "enthalpy_of_reaction_ref": 87.38982766491245, "enthalpy_of_reaction_abs_error": 46.08660599478753 }, "002342": { "activation_energy_pred": 108.92956126402714, "activation_energy_ref": 89.19574018899584, "activation_energy_abs_error": 19.7338210750313, "enthalpy_of_reaction_pred": 54.92644199359347, "enthalpy_of_reaction_ref": 18.379242410330335, "enthalpy_of_reaction_abs_error": 36.547199583263136 }, "007402": { "activation_energy_pred": 98.77301130950218, "activation_energy_ref": 115.54647455140366, "activation_energy_abs_error": 16.77346324190148, "enthalpy_of_reaction_pred": 102.42126206922694, "enthalpy_of_reaction_ref": 88.32596006931271, "enthalpy_of_reaction_abs_error": 14.095301999914227 }, "011567": { "activation_energy_pred": 128.09413778578164, "activation_energy_ref": 88.81185362668475, "activation_energy_abs_error": 39.28228415909689, "enthalpy_of_reaction_pred": 80.17143644820317, "enthalpy_of_reaction_ref": 45.44163950823713, "enthalpy_of_reaction_abs_error": 34.729796939966036 }, "002170": { "activation_energy_pred": 107.43197684723418, "activation_energy_ref": 94.74927701882552, "activation_energy_abs_error": 12.682699828408659, "enthalpy_of_reaction_pred": 12.003195400815457, "enthalpy_of_reaction_ref": 12.197191423998447, "enthalpy_of_reaction_abs_error": 0.19399602318299003 }, "009598": { "activation_energy_pred": 71.74893160787178, "activation_energy_ref": 76.86745319276815, "activation_energy_abs_error": 5.118521584896371, "enthalpy_of_reaction_pred": 97.33172705874313, "enthalpy_of_reaction_ref": 72.61646214069333, "enthalpy_of_reaction_abs_error": 24.715264918049797 }, "000627": { "activation_energy_pred": 92.8614938747778, "activation_energy_ref": 74.38199951444403, "activation_energy_abs_error": 18.479494360333774, "enthalpy_of_reaction_pred": 18.25251383180148, "enthalpy_of_reaction_ref": 19.016723614069633, "enthalpy_of_reaction_abs_error": 0.7642097822681535 }, "005355": { "activation_energy_pred": 71.74893160787178, "activation_energy_ref": 54.3950346550555, "activation_energy_abs_error": 17.353896952816285, "enthalpy_of_reaction_pred": -5.855217268690467, "enthalpy_of_reaction_ref": -6.343829950870713, "enthalpy_of_reaction_abs_error": 0.48861268218024634 }, "004287": { "activation_energy_pred": 109.95422428604797, "activation_energy_ref": 78.32981031649979, "activation_energy_abs_error": 31.624413969548186, "enthalpy_of_reaction_pred": 82.7950241859071, "enthalpy_of_reaction_ref": 62.31360082849278, "enthalpy_of_reaction_abs_error": 20.481423357414315 }, "011103": { "activation_energy_pred": 93.93119702962576, "activation_energy_ref": 93.13387837214395, "activation_energy_abs_error": 0.7973186574818101, "enthalpy_of_reaction_pred": -15.741526426223572, "enthalpy_of_reaction_ref": -13.697129272972234, "enthalpy_of_reaction_abs_error": 2.0443971532513388 }, "008812": { "activation_energy_pred": 86.79233597510029, "activation_energy_ref": 65.83737400150858, "activation_energy_abs_error": 20.954961973591708, "enthalpy_of_reaction_pred": 60.849219461524626, "enthalpy_of_reaction_ref": 46.65230522668571, "enthalpy_of_reaction_abs_error": 14.196914234838914 }, "007066": { "activation_energy_pred": 105.95691249685478, "activation_energy_ref": 80.54892727200058, "activation_energy_abs_error": 25.4079852248542, "enthalpy_of_reaction_pred": 76.81594655191293, "enthalpy_of_reaction_ref": 48.682029162184335, "enthalpy_of_reaction_abs_error": 28.133917389728595 }, "006988": { "activation_energy_pred": 148.22707716352306, "activation_energy_ref": 117.1340108999575, "activation_energy_abs_error": 31.09306626356556, "enthalpy_of_reaction_pred": 55.03904232569039, "enthalpy_of_reaction_ref": 51.31734809887712, "enthalpy_of_reaction_abs_error": 3.72169422681327 }, "002514": { "activation_energy_pred": 86.36445471318439, "activation_energy_ref": 25.81921346328454, "activation_energy_abs_error": 60.545241249899846, "enthalpy_of_reaction_pred": 44.04924991368898, "enthalpy_of_reaction_ref": 1.7077367251913529, "enthalpy_of_reaction_abs_error": 42.34151318849763 }, "000243": { "activation_energy_pred": 129.2877013059333, "activation_energy_ref": 103.1318275082449, "activation_energy_abs_error": 26.1558737976884, "enthalpy_of_reaction_pred": 61.637421786173945, "enthalpy_of_reaction_ref": 65.87817466602428, "enthalpy_of_reaction_abs_error": 4.240752879850334 }, "001391": { "activation_energy_pred": 84.34890876876307, "activation_energy_ref": 66.51753400557209, "activation_energy_abs_error": 17.83137476319098, "enthalpy_of_reaction_pred": 31.359192487114342, "enthalpy_of_reaction_ref": 9.587531850702362, "enthalpy_of_reaction_abs_error": 21.77166063641198 }, "005731": { "activation_energy_pred": 86.49957511169487, "activation_energy_ref": 56.910922792740166, "activation_energy_abs_error": 29.5886523189547, "enthalpy_of_reaction_pred": 29.625147372920765, "enthalpy_of_reaction_ref": 29.821166910231113, "enthalpy_of_reaction_abs_error": 0.19601953731034882 }, "000071": { "activation_energy_pred": 122.25018055029796, "activation_energy_ref": 117.96325597996474, "activation_energy_abs_error": 4.286924570333213, "enthalpy_of_reaction_pred": 85.19341125941719, "enthalpy_of_reaction_ref": 65.67768847118714, "enthalpy_of_reaction_abs_error": 19.51572278823005 }, "005503": { "activation_energy_pred": 124.9863686200988, "activation_energy_ref": 101.89378894906258, "activation_energy_abs_error": 23.09257967103622, "enthalpy_of_reaction_pred": 12.701317459781421, "enthalpy_of_reaction_ref": 12.267929685884155, "enthalpy_of_reaction_abs_error": 0.433387773897266 }, "011331": { "activation_energy_pred": 185.06990582344588, "activation_energy_ref": 150.19031088025076, "activation_energy_abs_error": 34.879594943195116, "enthalpy_of_reaction_pred": 77.31138801312773, "enthalpy_of_reaction_ref": 48.69897198010585, "enthalpy_of_reaction_abs_error": 28.612416033021873 }, "006386": { "activation_energy_pred": 48.03530166967539, "activation_energy_ref": 56.173692812153604, "activation_energy_abs_error": 8.138391142478213, "enthalpy_of_reaction_pred": -36.21226680019754, "enthalpy_of_reaction_ref": -34.3261295487755, "enthalpy_of_reaction_abs_error": 1.886137251422042 }, "007254": { "activation_energy_pred": 92.64755324381986, "activation_energy_ref": 71.04322999558644, "activation_energy_abs_error": 21.604323248233413, "enthalpy_of_reaction_pred": 2.5898076380835846, "enthalpy_of_reaction_ref": 1.3977678896626458, "enthalpy_of_reaction_abs_error": 1.1920397484209388 }, "002726": { "activation_energy_pred": 95.91296287442674, "activation_energy_ref": 83.08427686235518, "activation_energy_abs_error": 12.828686012071557, "enthalpy_of_reaction_pred": 67.04223772650585, "enthalpy_of_reaction_ref": 28.323669069097377, "enthalpy_of_reaction_abs_error": 38.71856865740847 }, "003855": { "activation_energy_pred": 98.50277051248122, "activation_energy_ref": 81.46339121024357, "activation_energy_abs_error": 17.03937930223765, "enthalpy_of_reaction_pred": -4.886854412732646, "enthalpy_of_reaction_ref": -3.4211787035455927, "enthalpy_of_reaction_abs_error": 1.4656757091870531 }, "002987": { "activation_energy_pred": 123.6351646350231, "activation_energy_ref": 102.74136496064602, "activation_energy_abs_error": 20.893799674377078, "enthalpy_of_reaction_pred": 67.04223772650585, "enthalpy_of_reaction_ref": 42.15791398892179, "enthalpy_of_reaction_abs_error": 24.884323737584054 }, "003069": { "activation_energy_pred": 140.5927746477828, "activation_energy_ref": 123.65211183438078, "activation_energy_abs_error": 16.940662813402014, "enthalpy_of_reaction_pred": 81.72532103103003, "enthalpy_of_reaction_ref": 83.07184527258505, "enthalpy_of_reaction_abs_error": 1.3465242415550165 }, "008481": { "activation_energy_pred": 122.66680177903618, "activation_energy_ref": 118.41059366241097, "activation_energy_abs_error": 4.256208116625203, "enthalpy_of_reaction_pred": 130.93166615444352, "enthalpy_of_reaction_ref": 74.96190860858769, "enthalpy_of_reaction_abs_error": 55.96975754585583 }, "009553": { "activation_energy_pred": 101.70061994387652, "activation_energy_ref": 101.03060527140042, "activation_energy_abs_error": 0.6700146724760998, "enthalpy_of_reaction_pred": 22.272345687437337, "enthalpy_of_reaction_ref": 23.776421204180224, "enthalpy_of_reaction_abs_error": 1.504075516742887 }, "006729": { "activation_energy_pred": 110.43840571405599, "activation_energy_ref": 114.06567919199006, "activation_energy_abs_error": 3.627273477934068, "enthalpy_of_reaction_pred": 82.37840295716887, "enthalpy_of_reaction_ref": 93.90755736472784, "enthalpy_of_reaction_abs_error": 11.529154407558963 }, "002389": { "activation_energy_pred": 68.42722181120189, "activation_energy_ref": 53.834222932491684, "activation_energy_abs_error": 14.592998878710205, "enthalpy_of_reaction_pred": 5.686316770530539, "enthalpy_of_reaction_ref": 7.014545937767252, "enthalpy_of_reaction_abs_error": 1.3282291672367137 }, "009761": { "activation_energy_pred": 84.13496813780512, "activation_energy_ref": 48.65087802420021, "activation_energy_abs_error": 35.48409011360491, "enthalpy_of_reaction_pred": 37.856231648736866, "enthalpy_of_reaction_ref": -0.24489861546317115, "enthalpy_of_reaction_abs_error": 38.10113026420004 }, "005990": { "activation_energy_pred": 102.86040336440783, "activation_energy_ref": 77.50477237364976, "activation_energy_abs_error": 25.355630990758073, "enthalpy_of_reaction_pred": 52.70821545142098, "enthalpy_of_reaction_ref": 31.6767826382129, "enthalpy_of_reaction_abs_error": 21.031432813208085 }, "004842": { "activation_energy_pred": 118.02766809691093, "activation_energy_ref": 92.39641131844837, "activation_energy_abs_error": 25.631256778462557, "enthalpy_of_reaction_pred": 49.88194711593678, "enthalpy_of_reaction_ref": 50.99247164683766, "enthalpy_of_reaction_abs_error": 1.110524530900875 }, "010228": { "activation_energy_pred": 94.96712008485338, "activation_energy_ref": 105.38230330726947, "activation_energy_abs_error": 10.41518322241609, "enthalpy_of_reaction_pred": 82.80628421911388, "enthalpy_of_reaction_ref": 70.66687668423401, "enthalpy_of_reaction_abs_error": 12.139407534879865 }, "009305": { "activation_energy_pred": 69.85724602875416, "activation_energy_ref": 62.38468535008724, "activation_energy_abs_error": 7.472560678666923, "enthalpy_of_reaction_pred": 2.3871270403033122, "enthalpy_of_reaction_ref": 3.967601822630968, "enthalpy_of_reaction_abs_error": 1.5804747823276557 }, "001168": { "activation_energy_pred": 123.74776496712002, "activation_energy_ref": 60.401396047265735, "activation_energy_abs_error": 63.346368919854285, "enthalpy_of_reaction_pred": 124.89628835444455, "enthalpy_of_reaction_ref": 39.09648544964148, "enthalpy_of_reaction_abs_error": 85.79980290480307 }, "000886": { "activation_energy_pred": 150.1075027094339, "activation_energy_ref": 113.32215943312622, "activation_energy_abs_error": 36.785343276307685, "enthalpy_of_reaction_pred": 114.73973839989048, "enthalpy_of_reaction_ref": 96.45952051877975, "enthalpy_of_reaction_abs_error": 18.28021788111073 }, "001954": { "activation_energy_pred": 131.3708074496244, "activation_energy_ref": 117.77627786732046, "activation_energy_abs_error": 13.594529582303949, "enthalpy_of_reaction_pred": 87.81699899712112, "enthalpy_of_reaction_ref": 94.26401266513858, "enthalpy_of_reaction_abs_error": 6.447013668017462 }, "000288": { "activation_energy_pred": 144.274805507157, "activation_energy_ref": 117.09669448167551, "activation_energy_abs_error": 27.178111025481485, "enthalpy_of_reaction_pred": 120.95527673128527, "enthalpy_of_reaction_ref": 81.80503458931344, "enthalpy_of_reaction_abs_error": 39.15024214197183 }, "004628": { "activation_energy_pred": 124.58100742459646, "activation_energy_ref": 94.28283336781897, "activation_energy_abs_error": 30.298174056777498, "enthalpy_of_reaction_pred": 11.913115135161206, "enthalpy_of_reaction_ref": 14.125769621081417, "enthalpy_of_reaction_abs_error": 2.2126544859202113 }, "006943": { "activation_energy_pred": 117.8024674327462, "activation_energy_ref": 90.57565568582504, "activation_energy_abs_error": 27.226811746921157, "enthalpy_of_reaction_pred": 38.64443397335708, "enthalpy_of_reaction_ref": 39.498985322832596, "enthalpy_of_reaction_abs_error": 0.8545513494755141 }, "009137": { "activation_energy_pred": 116.33866311557358, "activation_energy_ref": 110.7522527090332, "activation_energy_abs_error": 5.586410406540381, "enthalpy_of_reaction_pred": 71.54625101009151, "enthalpy_of_reaction_ref": 58.47490017750533, "enthalpy_of_reaction_abs_error": 13.071350832586177 }, "010826": { "activation_energy_pred": 116.99174504171242, "activation_energy_ref": 101.8748873603763, "activation_energy_abs_error": 15.116857681336114, "enthalpy_of_reaction_pred": 25.380114853120176, "enthalpy_of_reaction_ref": 23.30321657814784, "enthalpy_of_reaction_abs_error": 2.0768982749723364 }, "007891": { "activation_energy_pred": 68.50604204364936, "activation_energy_ref": 56.20779079722706, "activation_energy_abs_error": 12.298251246422296, "enthalpy_of_reaction_pred": 16.394608352333307, "enthalpy_of_reaction_ref": 10.052308397309389, "enthalpy_of_reaction_abs_error": 6.342299955023918 }, "002719": { "activation_energy_pred": 63.61918763097492, "activation_energy_ref": 59.84802162949927, "activation_energy_abs_error": 3.771166001475649, "enthalpy_of_reaction_pred": 7.476662050787127, "enthalpy_of_reaction_ref": 9.8474987251102, "enthalpy_of_reaction_abs_error": 2.3708366743230727 }, "008223": { "activation_energy_pred": 79.7210351198446, "activation_energy_ref": 152.78065502236132, "activation_energy_abs_error": 73.05961990251672, "enthalpy_of_reaction_pred": 26.573678373271832, "enthalpy_of_reaction_ref": 22.88616689434275, "enthalpy_of_reaction_abs_error": 3.687511478929082 }, "000872": { "activation_energy_pred": 103.37836489197798, "activation_energy_ref": 56.167287132906495, "activation_energy_abs_error": 47.211077759071486, "enthalpy_of_reaction_pred": 17.11525047768373, "enthalpy_of_reaction_ref": 16.132304007565835, "enthalpy_of_reaction_abs_error": 0.9829464701178949 }, "007059": { "activation_energy_pred": 94.11135756099247, "activation_energy_ref": 92.827915807924, "activation_energy_abs_error": 1.2834417530684732, "enthalpy_of_reaction_pred": 101.40785908041289, "enthalpy_of_reaction_ref": 75.72722082943073, "enthalpy_of_reaction_abs_error": 25.680638250982156 }, "011900": { "activation_energy_pred": 87.87329916318413, "activation_energy_ref": 76.95284618495498, "activation_energy_abs_error": 10.92045297822915, "enthalpy_of_reaction_pred": 65.533393276477, "enthalpy_of_reaction_ref": 52.20775740360841, "enthalpy_of_reaction_abs_error": 13.325635872868588 }, "008011": { "activation_energy_pred": 117.44214637004188, "activation_energy_ref": 130.17613790126052, "activation_energy_abs_error": 12.733991531218635, "enthalpy_of_reaction_pred": 86.20681424823124, "enthalpy_of_reaction_ref": 92.27940841621603, "enthalpy_of_reaction_abs_error": 6.072594167984789 }, "007865": { "activation_energy_pred": 102.48882226849673, "activation_energy_ref": 91.9693195381551, "activation_energy_abs_error": 10.519502730341628, "enthalpy_of_reaction_pred": 8.309904508263571, "enthalpy_of_reaction_ref": 6.512325337418588, "enthalpy_of_reaction_abs_error": 1.7975791708449833 }, "000618": { "activation_energy_pred": 105.37139076998574, "activation_energy_ref": 83.71476020626142, "activation_energy_abs_error": 21.65663056372432, "enthalpy_of_reaction_pred": 86.36445471318439, "enthalpy_of_reaction_ref": 50.98390582908178, "enthalpy_of_reaction_abs_error": 35.38054888410261 }, "002973": { "activation_energy_pred": 114.22177687229123, "activation_energy_ref": 73.87843052181415, "activation_energy_abs_error": 40.34334635047708, "enthalpy_of_reaction_pred": 92.33227231397177, "enthalpy_of_reaction_ref": 64.1061664148001, "enthalpy_of_reaction_abs_error": 28.22610589917167 }, "011558": { "activation_energy_pred": 73.77573758547078, "activation_energy_ref": 47.01384674219298, "activation_energy_abs_error": 26.761890843277797, "enthalpy_of_reaction_pred": 2.747448102978524, "enthalpy_of_reaction_ref": 1.7761895349540282, "enthalpy_of_reaction_abs_error": 0.9712585680244956 }, "008475": { "activation_energy_pred": 74.58645997653366, "activation_energy_ref": 66.64212807785952, "activation_energy_abs_error": 7.944331898674136, "enthalpy_of_reaction_pred": 0.7431621917930897, "enthalpy_of_reaction_ref": -1.1391076154250186, "enthalpy_of_reaction_abs_error": 1.8822698072181083 }, "008647": { "activation_energy_pred": 107.93867834165576, "activation_energy_ref": 80.09666897414718, "activation_energy_abs_error": 27.84200936750858, "enthalpy_of_reaction_pred": 72.51461386607843, "enthalpy_of_reaction_ref": 40.42399154530722, "enthalpy_of_reaction_abs_error": 32.09062232077122 }, "009795": { "activation_energy_pred": 79.15803345938912, "activation_energy_ref": 72.20910302261473, "activation_energy_abs_error": 6.94893043677439, "enthalpy_of_reaction_pred": 26.731318838195875, "enthalpy_of_reaction_ref": 24.675803266552975, "enthalpy_of_reaction_abs_error": 2.0555155716429 }, "005964": { "activation_energy_pred": 128.99494044252788, "activation_energy_ref": 105.73224606359145, "activation_energy_abs_error": 23.26269437893643, "enthalpy_of_reaction_pred": 87.16391707101138, "enthalpy_of_reaction_ref": 51.054768526082626, "enthalpy_of_reaction_abs_error": 36.10914854492876 }, "005158": { "activation_energy_pred": 72.17681286981679, "activation_energy_ref": 71.0874116809864, "activation_energy_abs_error": 1.0894011888303794, "enthalpy_of_reaction_pred": 11.214993076195242, "enthalpy_of_reaction_ref": 12.266476311226143, "enthalpy_of_reaction_abs_error": 1.0514832350309007 }, "001558": { "activation_energy_pred": 131.4383676488942, "activation_energy_ref": 144.32324786379468, "activation_energy_abs_error": 12.884880214900477, "enthalpy_of_reaction_pred": 103.43466505804099, "enthalpy_of_reaction_ref": 81.33303070260445, "enthalpy_of_reaction_abs_error": 22.101634355436545 }, "004816": { "activation_energy_pred": 99.4373532688478, "activation_energy_ref": 65.56280247209361, "activation_energy_abs_error": 33.87455079675419, "enthalpy_of_reaction_pred": 28.273943387845065, "enthalpy_of_reaction_ref": 29.45531685210881, "enthalpy_of_reaction_abs_error": 1.1813734642637428 }, "009735": { "activation_energy_pred": 142.59706055899733, "activation_energy_ref": 126.24279577287962, "activation_energy_abs_error": 16.35426478611771, "enthalpy_of_reaction_pred": 62.20042344662943, "enthalpy_of_reaction_ref": 61.72490547248162, "enthalpy_of_reaction_abs_error": 0.47551797414780594 }, "010618": { "activation_energy_pred": 149.01527948814328, "activation_energy_ref": 109.87723853293573, "activation_energy_abs_error": 39.13804095520754, "enthalpy_of_reaction_pred": 117.23946577231982, "enthalpy_of_reaction_ref": 83.04458387749037, "enthalpy_of_reaction_abs_error": 34.19488189482945 }, "009507": { "activation_energy_pred": 122.35152084918809, "activation_energy_ref": 131.41037450626027, "activation_energy_abs_error": 9.058853657072177, "enthalpy_of_reaction_pred": 132.03514940897003, "enthalpy_of_reaction_ref": 114.27888525446178, "enthalpy_of_reaction_abs_error": 17.756264154508244 }, "003801": { "activation_energy_pred": 81.59020063254866, "activation_energy_ref": 59.76948147980147, "activation_energy_abs_error": 21.820719152747188, "enthalpy_of_reaction_pred": 41.75220313903992, "enthalpy_of_reaction_ref": 7.470028190902667, "enthalpy_of_reaction_abs_error": 34.28217494813725 }, "004218": { "activation_energy_pred": 111.74456956630456, "activation_energy_ref": 99.67406694899546, "activation_energy_abs_error": 12.070502617309103, "enthalpy_of_reaction_pred": 34.43318155317684, "enthalpy_of_reaction_ref": 36.25156969658565, "enthalpy_of_reaction_abs_error": 1.8183881434088107 }, "009163": { "activation_energy_pred": 78.7977123967139, "activation_energy_ref": 61.69234438359854, "activation_energy_abs_error": 17.105368013115367, "enthalpy_of_reaction_pred": 9.976389423187356, "enthalpy_of_reaction_ref": 12.465630429040175, "enthalpy_of_reaction_abs_error": 2.4892410058528185 }, "006917": { "activation_energy_pred": 131.96758920970024, "activation_energy_ref": 88.81928791938117, "activation_energy_abs_error": 43.14830129031907, "enthalpy_of_reaction_pred": 98.86309157518554, "enthalpy_of_reaction_ref": 82.59454432758503, "enthalpy_of_reaction_abs_error": 16.26854724760051 }, "010872": { "activation_energy_pred": 77.98699000565102, "activation_energy_ref": 55.653317171148956, "activation_energy_abs_error": 22.333672834502067, "enthalpy_of_reaction_pred": 50.80526983909658, "enthalpy_of_reaction_ref": 27.724983260559384, "enthalpy_of_reaction_abs_error": 23.080286578537198 }, "003459": { "activation_energy_pred": 128.94990030970075, "activation_energy_ref": 101.79132744885283, "activation_energy_abs_error": 27.158572860847926, "enthalpy_of_reaction_pred": 60.78165926228394, "enthalpy_of_reaction_ref": 59.628861694654915, "enthalpy_of_reaction_abs_error": 1.1527975676290225 }, "001900": { "activation_energy_pred": 123.54508436936885, "activation_energy_ref": 105.63345354842022, "activation_energy_abs_error": 17.91163082094863, "enthalpy_of_reaction_pred": 33.6562392617634, "enthalpy_of_reaction_ref": 35.32864881344722, "enthalpy_of_reaction_abs_error": 1.6724095516838133 }, "009351": { "activation_energy_pred": 67.67279958620202, "activation_energy_ref": 62.55942935019266, "activation_energy_abs_error": 5.113370236009359, "enthalpy_of_reaction_pred": 60.03849707049085, "enthalpy_of_reaction_ref": 45.71798350085737, "enthalpy_of_reaction_abs_error": 14.320513569633476 }, "008283": { "activation_energy_pred": 107.12795595059288, "activation_energy_ref": 106.74040701484773, "activation_energy_abs_error": 0.38754893574514426, "enthalpy_of_reaction_pred": 37.85623164870776, "enthalpy_of_reaction_ref": 39.57469841695274, "enthalpy_of_reaction_abs_error": 1.71846676824498 }, "006319": { "activation_energy_pred": 136.13380149702425, "activation_energy_ref": 95.37710166792385, "activation_energy_abs_error": 40.7566998291004, "enthalpy_of_reaction_pred": 100.73225708786049, "enthalpy_of_reaction_ref": 80.46875176994945, "enthalpy_of_reaction_abs_error": 20.26350531791104 }, "009197": { "activation_energy_pred": 141.15577630823827, "activation_energy_ref": 112.44571353148785, "activation_energy_abs_error": 28.71006277675042, "enthalpy_of_reaction_pred": 75.80254356309888, "enthalpy_of_reaction_ref": 70.95461191859795, "enthalpy_of_reaction_abs_error": 4.847931644500932 }, "011954": { "activation_energy_pred": 116.4512634476705, "activation_energy_ref": 91.4604118206189, "activation_energy_abs_error": 24.990851627051597, "enthalpy_of_reaction_pred": 22.182265421753982, "enthalpy_of_reaction_ref": 21.275456935487455, "enthalpy_of_reaction_abs_error": 0.9068084862665273 }, "007831": { "activation_energy_pred": 78.16715053698863, "activation_energy_ref": 74.62675938761095, "activation_energy_abs_error": 3.540391149377683, "enthalpy_of_reaction_pred": 10.922232212731615, "enthalpy_of_reaction_ref": 12.588795034855139, "enthalpy_of_reaction_abs_error": 1.6665628221235238 }, "010886": { "activation_energy_pred": 108.50168000211124, "activation_energy_ref": 100.44875598076032, "activation_energy_abs_error": 8.052924021350918, "enthalpy_of_reaction_pred": -0.4053611955314409, "enthalpy_of_reaction_ref": -5.368564676697133, "enthalpy_of_reaction_abs_error": 4.963203481165692 }, "008045": { "activation_energy_pred": 141.06569604258402, "activation_energy_ref": 118.49983711526147, "activation_energy_abs_error": 22.56585892732255, "enthalpy_of_reaction_pred": 72.46957373325131, "enthalpy_of_reaction_ref": 60.69166648254031, "enthalpy_of_reaction_abs_error": 11.777907250710996 }, "011168": { "activation_energy_pred": 82.01808189449366, "activation_energy_ref": 83.32290785067016, "activation_energy_abs_error": 1.3048259561765008, "enthalpy_of_reaction_pred": 70.24008715784294, "enthalpy_of_reaction_ref": 52.27272100976552, "enthalpy_of_reaction_abs_error": 17.967366148077417 }, "008879": { "activation_energy_pred": 98.93065177445533, "activation_energy_ref": 83.77677432971541, "activation_energy_abs_error": 15.15387744473992, "enthalpy_of_reaction_pred": 76.8384666183556, "enthalpy_of_reaction_ref": 77.37530161160976, "enthalpy_of_reaction_abs_error": 0.5368349932541605 }, "004688": { "activation_energy_pred": 126.42765287085786, "activation_energy_ref": 99.25036240197369, "activation_energy_abs_error": 27.177290468884166, "enthalpy_of_reaction_pred": 62.110343180946074, "enthalpy_of_reaction_ref": 56.58585118528572, "enthalpy_of_reaction_abs_error": 5.524491995660355 }, "000228": { "activation_energy_pred": 91.66793035462615, "activation_energy_ref": 70.7273596219311, "activation_energy_abs_error": 20.94057073269505, "enthalpy_of_reaction_pred": 85.3735717907839, "enthalpy_of_reaction_ref": 65.44670004595537, "enthalpy_of_reaction_abs_error": 19.92687174482853 }, "000826": { "activation_energy_pred": 87.32155753593543, "activation_energy_ref": 67.06408256379655, "activation_energy_abs_error": 20.25747497213888, "enthalpy_of_reaction_pred": 59.475495410035364, "enthalpy_of_reaction_ref": 54.406451248243684, "enthalpy_of_reaction_abs_error": 5.06904416179168 }, "005568": { "activation_energy_pred": 88.627721388184, "activation_energy_ref": 70.91488065576414, "activation_energy_abs_error": 17.712840732419863, "enthalpy_of_reaction_pred": 8.771565869799815, "enthalpy_of_reaction_ref": 9.820057485834695, "enthalpy_of_reaction_abs_error": 1.0484916160348803 }, "008277": { "activation_energy_pred": 112.12741069539334, "activation_energy_ref": 89.50423989942647, "activation_energy_abs_error": 22.62317079596687, "enthalpy_of_reaction_pred": 84.9456905288389, "enthalpy_of_reaction_ref": 84.39922210137593, "enthalpy_of_reaction_abs_error": 0.546468427462969 }, "010288": { "activation_energy_pred": 45.220293367427075, "activation_energy_ref": 91.17429242303479, "activation_energy_abs_error": 45.95399905560771, "enthalpy_of_reaction_pred": 36.4825075972185, "enthalpy_of_reaction_ref": 81.1963698118343, "enthalpy_of_reaction_abs_error": 44.7138622146158 }, "005930": { "activation_energy_pred": 68.25832131307106, "activation_energy_ref": 46.31064007294481, "activation_energy_abs_error": 21.947681240126258, "enthalpy_of_reaction_pred": -21.056262100872118, "enthalpy_of_reaction_ref": -19.20610264062998, "enthalpy_of_reaction_abs_error": 1.8501594602421392 }, "008613": { "activation_energy_pred": 90.62074726619176, "activation_energy_ref": 71.24696555986884, "activation_energy_abs_error": 19.373781706322916, "enthalpy_of_reaction_pred": -25.60531551731401, "enthalpy_of_reaction_ref": -24.042793632368557, "enthalpy_of_reaction_abs_error": 1.562521884945454 }, "002329": { "activation_energy_pred": 123.2072833730781, "activation_energy_ref": 116.73558833220159, "activation_energy_abs_error": 6.4716950408765115, "enthalpy_of_reaction_pred": 84.22504840345937, "enthalpy_of_reaction_ref": 64.76276776878512, "enthalpy_of_reaction_abs_error": 19.462280634674244 }, "006789": { "activation_energy_pred": 98.14244944980601, "activation_energy_ref": 70.28380004837527, "activation_energy_abs_error": 27.85864940143074, "enthalpy_of_reaction_pred": 69.94732629443752, "enthalpy_of_reaction_ref": 31.696887476282427, "enthalpy_of_reaction_abs_error": 38.25043881815509 }, "008421": { "activation_energy_pred": 90.41806666841148, "activation_energy_ref": 86.01460336602759, "activation_energy_abs_error": 4.403463302383898, "enthalpy_of_reaction_pred": 0.87828259030357, "enthalpy_of_reaction_ref": -0.149486117210472, "enthalpy_of_reaction_abs_error": 1.027768707514042 }, "007469": { "activation_energy_pred": 92.64755324379075, "activation_energy_ref": 74.99234225225518, "activation_energy_abs_error": 17.65521099153557, "enthalpy_of_reaction_pred": 41.527002474846086, "enthalpy_of_reaction_ref": 41.998300120205386, "enthalpy_of_reaction_abs_error": 0.4712976453593001 }, "002927": { "activation_energy_pred": 89.3033233807364, "activation_energy_ref": 97.14570511563215, "activation_energy_abs_error": 7.842381734895753, "enthalpy_of_reaction_pred": 95.8116225755366, "enthalpy_of_reaction_ref": 83.96338127052877, "enthalpy_of_reaction_abs_error": 11.848241305007832 }, "002786": { "activation_energy_pred": 120.83141636595246, "activation_energy_ref": 87.92665660375496, "activation_energy_abs_error": 32.9047597621975, "enthalpy_of_reaction_pred": 81.13979930419009, "enthalpy_of_reaction_ref": 71.72897194724646, "enthalpy_of_reaction_abs_error": 9.410827356943628 }, "003654": { "activation_energy_pred": 87.29903746952186, "activation_energy_ref": 83.87055862924899, "activation_energy_abs_error": 3.4284788402728736, "enthalpy_of_reaction_pred": 96.97140599606792, "enthalpy_of_reaction_ref": 71.71693066839362, "enthalpy_of_reaction_abs_error": 25.2544753276743 }, "006326": { "activation_energy_pred": 65.00417171567096, "activation_energy_ref": 92.75939052086323, "activation_energy_abs_error": 27.75521880519227, "enthalpy_of_reaction_pred": -11.94689523478155, "enthalpy_of_reaction_ref": -11.187665075005498, "enthalpy_of_reaction_abs_error": 0.7592301597760525 }, "011391": { "activation_energy_pred": 121.49575832532719, "activation_energy_ref": 105.5453456993855, "activation_energy_abs_error": 15.95041262594168, "enthalpy_of_reaction_pred": -0.15764046492404304, "enthalpy_of_reaction_ref": 0.34943422267679125, "enthalpy_of_reaction_abs_error": 0.5070746876008343 }, "010243": { "activation_energy_pred": 107.53331714612432, "activation_energy_ref": 77.06277868713369, "activation_energy_abs_error": 30.47053845899063, "enthalpy_of_reaction_pred": 16.619809016527142, "enthalpy_of_reaction_ref": 17.506212732871063, "enthalpy_of_reaction_abs_error": 0.8864037163439207 }, "004471": { "activation_energy_pred": 85.1258510601765, "activation_energy_ref": 124.96358456154121, "activation_energy_abs_error": 39.83773350136471, "enthalpy_of_reaction_pred": 67.1323179921601, "enthalpy_of_reaction_ref": 66.72567581568728, "enthalpy_of_reaction_abs_error": 0.40664217647281475 }, "001103": { "activation_energy_pred": 105.24753040468204, "activation_energy_ref": 83.98685633632704, "activation_energy_abs_error": 21.260674068355, "enthalpy_of_reaction_pred": 1.531364516413305, "enthalpy_of_reaction_ref": 4.340153995464789, "enthalpy_of_reaction_abs_error": 2.808789479051484 }, "004643": { "activation_energy_pred": 77.11996744855423, "activation_energy_ref": 71.64771066556568, "activation_energy_abs_error": 5.472256782988552, "enthalpy_of_reaction_pred": 8.929206334752962, "enthalpy_of_reaction_ref": 10.385087013128214, "enthalpy_of_reaction_abs_error": 1.4558806783752516 }, "005791": { "activation_energy_pred": 132.51933083691983, "activation_energy_ref": 121.11220897268504, "activation_energy_abs_error": 11.407121864234796, "enthalpy_of_reaction_pred": 88.39126069078338, "enthalpy_of_reaction_ref": 52.405217120365705, "enthalpy_of_reaction_abs_error": 35.98604357041768 }, "001331": { "activation_energy_pred": 103.16442426102003, "activation_energy_ref": 85.78352621098747, "activation_energy_abs_error": 17.380898050032556, "enthalpy_of_reaction_pred": 26.190837244183058, "enthalpy_of_reaction_ref": 23.46793103197706, "enthalpy_of_reaction_abs_error": 2.7229062122059986 }, "006928": { "activation_energy_pred": 169.59862019424327, "activation_energy_ref": 127.35012743918924, "activation_energy_abs_error": 42.24849275505403, "enthalpy_of_reaction_pred": 123.13972317383741, "enthalpy_of_reaction_ref": 75.04818670279928, "enthalpy_of_reaction_abs_error": 48.091536471038125 }, "003466": { "activation_energy_pred": 80.91459863999626, "activation_energy_ref": 55.322913866868475, "activation_energy_abs_error": 25.59168477312778, "enthalpy_of_reaction_pred": -14.345282308291644, "enthalpy_of_reaction_ref": -13.750389074906707, "enthalpy_of_reaction_abs_error": 0.594893233384937 }, "009960": { "activation_energy_pred": 93.01913433970185, "activation_energy_ref": 69.81358305751928, "activation_energy_abs_error": 23.20555128218257, "enthalpy_of_reaction_pred": 69.08030373734073, "enthalpy_of_reaction_ref": 51.52629738819087, "enthalpy_of_reaction_abs_error": 17.55400634914986 }, "006114": { "activation_energy_pred": 102.59016256735777, "activation_energy_ref": 85.85805513197556, "activation_energy_abs_error": 16.732107435382204, "enthalpy_of_reaction_pred": 71.09584968173294, "enthalpy_of_reaction_ref": 60.25056385953212, "enthalpy_of_reaction_abs_error": 10.845285822200822 }, "010071": { "activation_energy_pred": 65.51087321006344, "activation_energy_ref": 63.42459307122044, "activation_energy_abs_error": 2.0862801388429943, "enthalpy_of_reaction_pred": 21.34902296430664, "enthalpy_of_reaction_ref": 20.91370024700882, "enthalpy_of_reaction_abs_error": 0.43532271729782224 }, "004227": { "activation_energy_pred": 115.33652015999542, "activation_energy_ref": 116.17411019463907, "activation_energy_abs_error": 0.8375900346436538, "enthalpy_of_reaction_pred": 96.11564347217791, "enthalpy_of_reaction_ref": 91.62258435913827, "enthalpy_of_reaction_abs_error": 4.493059113039635 }, "001755": { "activation_energy_pred": 107.56709724574466, "activation_energy_ref": 81.38557106489316, "activation_energy_abs_error": 26.181526180851506, "enthalpy_of_reaction_pred": 53.05727648088941, "enthalpy_of_reaction_ref": 54.368258764006896, "enthalpy_of_reaction_abs_error": 1.3109822831174824 }, "000687": { "activation_energy_pred": 97.08400632816483, "activation_energy_ref": 74.32441629792447, "activation_energy_abs_error": 22.75959003024036, "enthalpy_of_reaction_pred": 73.80951768512023, "enthalpy_of_reaction_ref": 65.05242669623112, "enthalpy_of_reaction_abs_error": 8.757090988889104 }, "003002": { "activation_energy_pred": 150.80562476837076, "activation_energy_ref": 124.07893755071564, "activation_energy_abs_error": 26.726687217655126, "enthalpy_of_reaction_pred": 66.07387487051892, "enthalpy_of_reaction_ref": 59.83051367657026, "enthalpy_of_reaction_abs_error": 6.243361193948658 }, "009538": { "activation_energy_pred": 131.33702735000406, "activation_energy_ref": 130.4570322786749, "activation_energy_abs_error": 0.8799950713291764, "enthalpy_of_reaction_pred": 114.55957786855288, "enthalpy_of_reaction_ref": 91.59652106781141, "enthalpy_of_reaction_abs_error": 22.96305680074147 }, "010415": { "activation_energy_pred": 106.5649542901374, "activation_energy_ref": 95.15687735157553, "activation_energy_abs_error": 11.408076938561862, "enthalpy_of_reaction_pred": 92.03951145050814, "enthalpy_of_reaction_ref": 83.35015048328205, "enthalpy_of_reaction_abs_error": 8.689360967226094 }, "006570": { "activation_energy_pred": 129.5241620033339, "activation_energy_ref": 111.42732499199337, "activation_energy_abs_error": 18.09683701134054, "enthalpy_of_reaction_pred": 69.2154241358221, "enthalpy_of_reaction_ref": 69.01089298527222, "enthalpy_of_reaction_abs_error": 0.20453115054988302 }, "003230": { "activation_energy_pred": 101.41911911361967, "activation_energy_ref": 123.26388472643157, "activation_energy_abs_error": 21.844765612811898, "enthalpy_of_reaction_pred": 41.26802171104646, "enthalpy_of_reaction_ref": 41.34919380179781, "enthalpy_of_reaction_abs_error": 0.08117209075135179 }, "010627": { "activation_energy_pred": 104.06522691776627, "activation_energy_ref": 93.34428818963352, "activation_energy_abs_error": 10.72093872813275, "enthalpy_of_reaction_pred": 54.205799868213944, "enthalpy_of_reaction_ref": 48.259575931646395, "enthalpy_of_reaction_abs_error": 5.946223936567549 }, "007690": { "activation_energy_pred": 71.00576941607869, "activation_energy_ref": 66.34646990915644, "activation_energy_abs_error": 4.6592995069222525, "enthalpy_of_reaction_pred": -18.17369359935401, "enthalpy_of_reaction_ref": -15.325619523850037, "enthalpy_of_reaction_abs_error": 2.8480740755039733 }, "006742": { "activation_energy_pred": 100.37193602518528, "activation_energy_ref": 89.30213836973417, "activation_energy_abs_error": 11.069797655451111, "enthalpy_of_reaction_pred": 78.7977123967139, "enthalpy_of_reaction_ref": 61.58175519274664, "enthalpy_of_reaction_abs_error": 17.215957203967264 }, "004015": { "activation_energy_pred": 108.7719207991322, "activation_energy_ref": 92.36800635012332, "activation_energy_abs_error": 16.40391444900888, "enthalpy_of_reaction_pred": 48.15916203497909, "enthalpy_of_reaction_ref": 54.08947626966983, "enthalpy_of_reaction_abs_error": 5.930314234690741 }, "001567": { "activation_energy_pred": 141.8764184336469, "activation_energy_ref": 113.26177118660416, "activation_energy_abs_error": 28.61464724704274, "enthalpy_of_reaction_pred": 23.342048842285294, "enthalpy_of_reaction_ref": 22.452957712695934, "enthalpy_of_reaction_abs_error": 0.8890911295893602 }, "004829": { "activation_energy_pred": 153.361652306834, "activation_energy_ref": 148.7590882026998, "activation_energy_abs_error": 4.602564104134217, "enthalpy_of_reaction_pred": 163.83348319120705, "enthalpy_of_reaction_ref": 136.58769105671672, "enthalpy_of_reaction_abs_error": 27.24579213449033 }, "005301": { "activation_energy_pred": 89.40466367959743, "activation_energy_ref": 65.89898124788306, "activation_energy_abs_error": 23.505682431714376, "enthalpy_of_reaction_pred": -28.48788401883212, "enthalpy_of_reaction_ref": -30.62095437484095, "enthalpy_of_reaction_abs_error": 2.1330703560088295 }, "000673": { "activation_energy_pred": 135.39063930523116, "activation_energy_ref": 113.06580381287495, "activation_energy_abs_error": 22.324835492356215, "enthalpy_of_reaction_pred": 91.31886932512862, "enthalpy_of_reaction_ref": 59.83557435203693, "enthalpy_of_reaction_abs_error": 31.483294973091688 }, "002124": { "activation_energy_pred": 143.03620185416366, "activation_energy_ref": 111.02345840327325, "activation_energy_abs_error": 32.01274345089041, "enthalpy_of_reaction_pred": 45.44549403160636, "enthalpy_of_reaction_ref": 48.52451318298699, "enthalpy_of_reaction_abs_error": 3.079019151380635 }, "007456": { "activation_energy_pred": 45.53557429727516, "activation_energy_ref": 67.45708928571548, "activation_energy_abs_error": 21.92151498844032, "enthalpy_of_reaction_pred": 16.68736921576783, "enthalpy_of_reaction_ref": 17.108376196149038, "enthalpy_of_reaction_abs_error": 0.42100698038120754 }, "011533": { "activation_energy_pred": 86.54461524449289, "activation_energy_ref": 63.085652249807026, "activation_energy_abs_error": 23.458962994685862, "enthalpy_of_reaction_pred": 69.1591239697882, "enthalpy_of_reaction_ref": 52.32353785468149, "enthalpy_of_reaction_abs_error": 16.835586115106707 }, "002918": { "activation_energy_pred": 97.77086835392402, "activation_energy_ref": 98.75043974121218, "activation_energy_abs_error": 0.9795713872881606, "enthalpy_of_reaction_pred": 83.41432601242559, "enthalpy_of_reaction_ref": 81.41547333353083, "enthalpy_of_reaction_abs_error": 1.9988526788947638 }, "006584": { "activation_energy_pred": 120.58369563537417, "activation_energy_ref": 99.07425338050234, "activation_energy_abs_error": 21.50944225487183, "enthalpy_of_reaction_pred": -0.5855217268690467, "enthalpy_of_reaction_ref": -2.8951253570267, "enthalpy_of_reaction_abs_error": 2.3096036301576532 }, "002316": { "activation_energy_pred": 128.88234011043096, "activation_energy_ref": 92.52668410024489, "activation_energy_abs_error": 36.35565601018607, "enthalpy_of_reaction_pred": 15.640186127333436, "enthalpy_of_reaction_ref": 17.908227290201467, "enthalpy_of_reaction_abs_error": 2.2680411628680304 }, "007664": { "activation_energy_pred": 120.57243560216739, "activation_energy_ref": 86.01668544238782, "activation_energy_abs_error": 34.55575015977956, "enthalpy_of_reaction_pred": 93.32315523634315, "enthalpy_of_reaction_ref": 77.12242571951356, "enthalpy_of_reaction_abs_error": 16.200729516829597 }, "011701": { "activation_energy_pred": 49.57792621932458, "activation_energy_ref": 54.81801493067178, "activation_energy_abs_error": 5.240088711347198, "enthalpy_of_reaction_pred": -4.481493217172101, "enthalpy_of_reaction_ref": -4.106927306798752, "enthalpy_of_reaction_abs_error": 0.37456591037334874 }, "005133": { "activation_energy_pred": 88.23362022585934, "activation_energy_ref": 70.12271140687517, "activation_energy_abs_error": 18.11090881898417, "enthalpy_of_reaction_pred": 27.361880697892047, "enthalpy_of_reaction_ref": 25.64360720239347, "enthalpy_of_reaction_abs_error": 1.718273495498579 }, "001593": { "activation_energy_pred": 130.23354409550666, "activation_energy_ref": 105.14819515607087, "activation_energy_abs_error": 25.08534893943579, "enthalpy_of_reaction_pred": 31.22407208860386, "enthalpy_of_reaction_ref": 29.029462771461112, "enthalpy_of_reaction_abs_error": 2.194609317142749 }, "000441": { "activation_energy_pred": 65.48835314364987, "activation_energy_ref": 53.69660816463875, "activation_energy_abs_error": 11.791744979011128, "enthalpy_of_reaction_pred": 22.90290754713351, "enthalpy_of_reaction_ref": 24.595958838501247, "enthalpy_of_reaction_abs_error": 1.6930512913677376 }, "002772": { "activation_energy_pred": 104.1665672166273, "activation_energy_ref": 74.17752311253571, "activation_energy_abs_error": 29.98904410409159, "enthalpy_of_reaction_pred": 81.57894059934188, "enthalpy_of_reaction_ref": 68.45075740414904, "enthalpy_of_reaction_abs_error": 13.128183195192832 }, "008248": { "activation_energy_pred": 81.41004010121105, "activation_energy_ref": 84.41101262741722, "activation_energy_abs_error": 3.0009725262061693, "enthalpy_of_reaction_pred": 27.74472182703903, "enthalpy_of_reaction_ref": 31.06709219646291, "enthalpy_of_reaction_abs_error": 3.3223703694238793 }, "011365": { "activation_energy_pred": 122.19388038426405, "activation_energy_ref": 108.00008636692655, "activation_energy_abs_error": 14.193794017337495, "enthalpy_of_reaction_pred": 46.70661775098415, "enthalpy_of_reaction_ref": 46.84387413569493, "enthalpy_of_reaction_abs_error": 0.13725638471078128 }, "007200": { "activation_energy_pred": 74.49637971087941, "activation_energy_ref": 57.43690033614985, "activation_energy_abs_error": 17.059479374729563, "enthalpy_of_reaction_pred": 40.94148074800614, "enthalpy_of_reaction_ref": 34.628461155021796, "enthalpy_of_reaction_abs_error": 6.313019592984347 }, "004485": { "activation_energy_pred": 102.03842094013817, "activation_energy_ref": 96.13751642848365, "activation_energy_abs_error": 5.900904511654517, "enthalpy_of_reaction_pred": 76.92854688400985, "enthalpy_of_reaction_ref": 89.52083928140928, "enthalpy_of_reaction_abs_error": 12.592292397399433 }, "000819": { "activation_energy_pred": 89.03308258371544, "activation_energy_ref": 71.1624311261694, "activation_energy_abs_error": 17.870651457546046, "enthalpy_of_reaction_pred": 79.4170142232033, "enthalpy_of_reaction_ref": 67.05711049455567, "enthalpy_of_reaction_abs_error": 12.359903728647623 }, "005557": { "activation_energy_pred": 108.29899940433097, "activation_energy_ref": 71.01030884176726, "activation_energy_abs_error": 37.288690562563716, "enthalpy_of_reaction_pred": 81.29743976908503, "enthalpy_of_reaction_ref": 61.3365024109371, "enthalpy_of_reaction_abs_error": 19.96093735814793 }, "000025": { "activation_energy_pred": 122.57672151338193, "activation_energy_ref": 97.29558279871708, "activation_energy_abs_error": 25.28113871466485, "enthalpy_of_reaction_pred": 41.639602806943, "enthalpy_of_reaction_ref": 43.28823264417588, "enthalpy_of_reaction_abs_error": 1.6486298372328747 }, "005765": { "activation_energy_pred": 97.14030649419874, "activation_energy_ref": 77.67193380056415, "activation_energy_abs_error": 19.468372693634592, "enthalpy_of_reaction_pred": 77.09744738214067, "enthalpy_of_reaction_ref": 65.0477253953868, "enthalpy_of_reaction_abs_error": 12.049721986753866 }, "000217": { "activation_energy_pred": 88.39126069081249, "activation_energy_ref": 70.45024372995249, "activation_energy_abs_error": 17.941016960859997, "enthalpy_of_reaction_pred": 87.46793796765269, "enthalpy_of_reaction_ref": 65.1827196838276, "enthalpy_of_reaction_abs_error": 22.28521828382509 }, "002540": { "activation_energy_pred": 115.11131949580158, "activation_energy_ref": 107.74742025125306, "activation_energy_abs_error": 7.36389924454852, "enthalpy_of_reaction_pred": 86.972496506467, "enthalpy_of_reaction_ref": 78.1312116701447, "enthalpy_of_reaction_abs_error": 8.841284836322302 }, "003492": { "activation_energy_pred": 86.40949484601151, "activation_energy_ref": 68.89231334003853, "activation_energy_abs_error": 17.517181505972985, "enthalpy_of_reaction_pred": 30.841230959485983, "enthalpy_of_reaction_ref": 8.961532124638325, "enthalpy_of_reaction_abs_error": 21.87969883484766 }, "011157": { "activation_energy_pred": 75.63364306496806, "activation_energy_ref": 65.96563555279863, "activation_energy_abs_error": 9.668007512169424, "enthalpy_of_reaction_pred": -35.64926513977116, "enthalpy_of_reaction_ref": -34.515136399451876, "enthalpy_of_reaction_abs_error": 1.1341287403192837 }, "009994": { "activation_energy_pred": 104.26790751548833, "activation_energy_ref": 79.38969411069411, "activation_energy_abs_error": 24.878213404794224, "enthalpy_of_reaction_pred": 52.17899389058584, "enthalpy_of_reaction_ref": 35.13444066239754, "enthalpy_of_reaction_abs_error": 17.044553228188306 }, "007032": { "activation_energy_pred": 88.05345969452173, "activation_energy_ref": 80.16939876280958, "activation_energy_abs_error": 7.884060931712156, "enthalpy_of_reaction_pred": 68.77628284067032, "enthalpy_of_reaction_ref": 65.41816217111773, "enthalpy_of_reaction_abs_error": 3.3581206695525907 }, "008846": { "activation_energy_pred": 80.37411704598344, "activation_energy_ref": 95.76179169336683, "activation_energy_abs_error": 15.387674647383392, "enthalpy_of_reaction_pred": 22.812827281479258, "enthalpy_of_reaction_ref": 22.16425228587468, "enthalpy_of_reaction_abs_error": 0.6485749956045765 }, "010085": { "activation_energy_pred": 108.20891913867672, "activation_energy_ref": 101.06239433537121, "activation_energy_abs_error": 7.14652480330551, "enthalpy_of_reaction_pred": 22.520066418044735, "enthalpy_of_reaction_ref": 21.49162747801165, "enthalpy_of_reaction_abs_error": 1.0284389400330838 }, "008426": { "activation_energy_pred": 95.32744114755769, "activation_energy_ref": 69.59311614598846, "activation_energy_abs_error": 25.734325001569232, "enthalpy_of_reaction_pred": 43.03584692487493, "enthalpy_of_reaction_ref": 44.703083913889714, "enthalpy_of_reaction_abs_error": 1.667236989014782 }, "002920": { "activation_energy_pred": 88.83040198596427, "activation_energy_ref": 95.50448495702585, "activation_energy_abs_error": 6.67408297106158, "enthalpy_of_reaction_pred": 65.46583307723631, "enthalpy_of_reaction_ref": 57.41341046112939, "enthalpy_of_reaction_abs_error": 8.052422616106924 }, "005339": { "activation_energy_pred": 58.41705228839419, "activation_energy_ref": 42.100961105606984, "activation_energy_abs_error": 16.316091182787204, "enthalpy_of_reaction_pred": -10.381750618718797, "enthalpy_of_reaction_ref": -9.381322330416879, "enthalpy_of_reaction_abs_error": 1.0004282883019187 }, "001799": { "activation_energy_pred": 69.13660390337463, "activation_energy_ref": 66.27598058024887, "activation_energy_abs_error": 2.8606233231257647, "enthalpy_of_reaction_pred": 33.1044976345147, "enthalpy_of_reaction_ref": 23.308368807280203, "enthalpy_of_reaction_abs_error": 9.796128827234497 }, "005937": { "activation_energy_pred": 110.48344584688311, "activation_energy_ref": 113.96523582492955, "activation_energy_abs_error": 3.481789978046436, "enthalpy_of_reaction_pred": 32.83425683749374, "enthalpy_of_reaction_ref": 34.74867019121302, "enthalpy_of_reaction_abs_error": 1.914413353719283 }, "000479": { "activation_energy_pred": 129.3552615052031, "activation_energy_ref": 136.58069420079119, "activation_energy_abs_error": 7.225432695588097, "enthalpy_of_reaction_pred": 24.13025116690551, "enthalpy_of_reaction_ref": 22.065797496266896, "enthalpy_of_reaction_abs_error": 2.0644536706386134 }, "008614": { "activation_energy_pred": 76.05026429370628, "activation_energy_ref": 72.02046677900944, "activation_energy_abs_error": 4.029797514696838, "enthalpy_of_reaction_pred": -9.571028227655916, "enthalpy_of_reaction_ref": -9.623655185248936, "enthalpy_of_reaction_abs_error": 0.05262695759302005 }, "011739": { "activation_energy_pred": 79.22559365865891, "activation_energy_ref": 59.69025452106143, "activation_energy_abs_error": 19.535339137597475, "enthalpy_of_reaction_pred": 47.62994047414395, "enthalpy_of_reaction_ref": 11.284423079079716, "enthalpy_of_reaction_abs_error": 36.345517395064235 }, "000821": { "activation_energy_pred": 95.68776221026201, "activation_energy_ref": 74.5405318706471, "activation_energy_abs_error": 21.147230339614907, "enthalpy_of_reaction_pred": -8.219824242580216, "enthalpy_of_reaction_ref": -7.553842871246161, "enthalpy_of_reaction_abs_error": 0.6659813713340554 }, "003698": { "activation_energy_pred": 47.314659544295864, "activation_energy_ref": 43.45659738325048, "activation_energy_abs_error": 3.858062161045382, "enthalpy_of_reaction_pred": 19.93025877996115, "enthalpy_of_reaction_ref": 23.31247058554436, "enthalpy_of_reaction_abs_error": 3.3822118055832107 }, "008270": { "activation_energy_pred": 91.18374892661814, "activation_energy_ref": 84.0892545208626, "activation_energy_abs_error": 7.09449440575554, "enthalpy_of_reaction_pred": 17.29541100905044, "enthalpy_of_reaction_ref": 17.827821994258557, "enthalpy_of_reaction_abs_error": 0.5324109852081165 }, "007238": { "activation_energy_pred": 78.23471073625842, "activation_energy_ref": 68.64267683992512, "activation_energy_abs_error": 9.592033896333305, "enthalpy_of_reaction_pred": 7.972103512001922, "enthalpy_of_reaction_ref": 9.589381623023655, "enthalpy_of_reaction_abs_error": 1.617278111021733 }, "011953": { "activation_energy_pred": 114.8523387319874, "activation_energy_ref": 95.35769035329577, "activation_energy_abs_error": 19.494648378691636, "enthalpy_of_reaction_pred": 2.9050885679316707, "enthalpy_of_reaction_ref": 2.775892223493429, "enthalpy_of_reaction_abs_error": 0.1291963444382418 }, "002578": { "activation_energy_pred": 99.67381396624842, "activation_energy_ref": 91.7422557452519, "activation_energy_abs_error": 7.931558220996521, "enthalpy_of_reaction_pred": 22.925427613576176, "enthalpy_of_reaction_ref": 23.91159866261296, "enthalpy_of_reaction_abs_error": 0.9861710490367841 }, "009190": { "activation_energy_pred": 139.7370121239219, "activation_energy_ref": 126.49370768587687, "activation_energy_abs_error": 13.243304438045016, "enthalpy_of_reaction_pred": 136.24640182912117, "enthalpy_of_reaction_ref": 109.66977443301585, "enthalpy_of_reaction_abs_error": 26.576627396105323 }, "008042": { "activation_energy_pred": 109.4475227916555, "activation_energy_ref": 94.17587507219287, "activation_energy_abs_error": 15.271647719462635, "enthalpy_of_reaction_pred": 33.44229863077635, "enthalpy_of_reaction_ref": 28.08211225515697, "enthalpy_of_reaction_abs_error": 5.360186375619378 }, "010881": { "activation_energy_pred": 112.05985049615265, "activation_energy_ref": 90.52910082237213, "activation_energy_abs_error": 21.53074967378052, "enthalpy_of_reaction_pred": 59.76825627346989, "enthalpy_of_reaction_ref": 36.586932647333015, "enthalpy_of_reaction_abs_error": 23.181323626136873 }, "007836": { "activation_energy_pred": 100.9124176192272, "activation_energy_ref": 75.20376311300788, "activation_energy_abs_error": 25.708654506219318, "enthalpy_of_reaction_pred": 10.561911150056403, "enthalpy_of_reaction_ref": 12.864608593663434, "enthalpy_of_reaction_abs_error": 2.3026974436070304 }, "004449": { "activation_energy_pred": 77.18752764782403, "activation_energy_ref": 54.045380490337266, "activation_energy_abs_error": 23.14214715748676, "enthalpy_of_reaction_pred": 38.41923330919235, "enthalpy_of_reaction_ref": 32.88531457350473, "enthalpy_of_reaction_abs_error": 5.533918735687621 }, "001907": { "activation_energy_pred": 95.76658244270948, "activation_energy_ref": 67.53074546655989, "activation_energy_abs_error": 28.235836976149585, "enthalpy_of_reaction_pred": -12.036975500435801, "enthalpy_of_reaction_ref": -11.836516310781008, "enthalpy_of_reaction_abs_error": 0.2004591896547936 }, "009356": { "activation_energy_pred": 105.45021100246231, "activation_energy_ref": 94.7962412694178, "activation_energy_abs_error": 10.653969733044505, "enthalpy_of_reaction_pred": 56.02992524806177, "enthalpy_of_reaction_ref": 57.12933868964319, "enthalpy_of_reaction_abs_error": 1.0994134415814187 }, "008284": { "activation_energy_pred": 131.4946678149281, "activation_energy_ref": 122.15607251337497, "activation_energy_abs_error": 9.338595301553141, "enthalpy_of_reaction_pred": 86.99501657288056, "enthalpy_of_reaction_ref": 90.6880541119317, "enthalpy_of_reaction_abs_error": 3.693037539051147 }, "006910": { "activation_energy_pred": 83.81968720792793, "activation_energy_ref": 98.23644329851959, "activation_energy_abs_error": 14.416756090591662, "enthalpy_of_reaction_pred": 11.395153607532848, "enthalpy_of_reaction_ref": 14.592432021891, "enthalpy_of_reaction_abs_error": 3.197278414358152 }, "009164": { "activation_energy_pred": 99.20089257144718, "activation_energy_ref": 98.67306305683451, "activation_energy_abs_error": 0.5278295146126766, "enthalpy_of_reaction_pred": 71.99665233847918, "enthalpy_of_reaction_ref": 74.24862501618918, "enthalpy_of_reaction_abs_error": 2.2519726777100004 }, "010875": { "activation_energy_pred": 80.66687790941796, "activation_energy_ref": 65.6898918984516, "activation_energy_abs_error": 14.976986010966357, "enthalpy_of_reaction_pred": 88.48134095646674, "enthalpy_of_reaction_ref": 62.47282444909797, "enthalpy_of_reaction_abs_error": 26.008516507368768 }, "009958": { "activation_energy_pred": 77.85186960714054, "activation_energy_ref": 51.691800684144255, "activation_energy_abs_error": 26.160068922996288, "enthalpy_of_reaction_pred": 31.06643162367982, "enthalpy_of_reaction_ref": 27.20055453601526, "enthalpy_of_reaction_abs_error": 3.8658770876645576 }, "010049": { "activation_energy_pred": 123.61264456858044, "activation_energy_ref": 97.10391104084556, "activation_energy_abs_error": 26.508733527734876, "enthalpy_of_reaction_pred": 82.26580262507196, "enthalpy_of_reaction_ref": 84.6743649780692, "enthalpy_of_reaction_abs_error": 2.408562352997251 }, "001309": { "activation_energy_pred": 87.28777743631508, "activation_energy_ref": 64.40005626191851, "activation_energy_abs_error": 22.887721174396574, "enthalpy_of_reaction_pred": 78.50495153327938, "enthalpy_of_reaction_ref": 47.61905099332216, "enthalpy_of_reaction_abs_error": 30.88590053995722 }, "009500": { "activation_energy_pred": 93.81859669755795, "activation_energy_ref": 83.25654019211652, "activation_energy_abs_error": 10.562056505441433, "enthalpy_of_reaction_pred": 68.7312427078432, "enthalpy_of_reaction_ref": 70.60983707915875, "enthalpy_of_reaction_abs_error": 1.8785943713155575 }, "003806": { "activation_energy_pred": 100.56335658975877, "activation_energy_ref": 97.51148351223674, "activation_energy_abs_error": 3.051873077522032, "enthalpy_of_reaction_pred": 45.19777330101351, "enthalpy_of_reaction_ref": 40.83815650542965, "enthalpy_of_reaction_abs_error": 4.359616795583861 }, "006548": { "activation_energy_pred": 113.47861468046904, "activation_energy_ref": 95.92211044346914, "activation_energy_abs_error": 17.5565042369999, "enthalpy_of_reaction_pred": 55.87228478313773, "enthalpy_of_reaction_ref": 45.770083288807655, "enthalpy_of_reaction_abs_error": 10.102201494330075 }, "004811": { "activation_energy_pred": 83.43684607881005, "activation_energy_ref": 73.32448588623083, "activation_energy_abs_error": 10.112360192579217, "enthalpy_of_reaction_pred": 86.27437444750103, "enthalpy_of_reaction_ref": 68.83242245751899, "enthalpy_of_reaction_abs_error": 17.441951989982044 }, "003208": { "activation_energy_pred": 115.4716405585059, "activation_energy_ref": 87.90425508111366, "activation_energy_abs_error": 27.567385477392236, "enthalpy_of_reaction_pred": 77.05240724931355, "enthalpy_of_reaction_ref": 54.55158596392721, "enthalpy_of_reaction_abs_error": 22.500821285386337 }, "009732": { "activation_energy_pred": 80.46419731163769, "activation_energy_ref": 59.21565833003842, "activation_energy_abs_error": 21.248538981599268, "enthalpy_of_reaction_pred": 69.56448516531964, "enthalpy_of_reaction_ref": 41.89897516320343, "enthalpy_of_reaction_abs_error": 27.665510002116207 }, "005762": { "activation_energy_pred": 97.57944778935052, "activation_energy_ref": 91.97943097446114, "activation_energy_abs_error": 5.600016814889386, "enthalpy_of_reaction_pred": 55.039042325661285, "enthalpy_of_reaction_ref": 48.64502800462651, "enthalpy_of_reaction_abs_error": 6.394014321034774 }, "000210": { "activation_energy_pred": 72.03043243809952, "activation_energy_ref": 53.7448323914432, "activation_energy_abs_error": 18.285600046656327, "enthalpy_of_reaction_pred": 52.449234687606804, "enthalpy_of_reaction_ref": 45.71991692020674, "enthalpy_of_reaction_abs_error": 6.729317767400062 }, "002547": { "activation_energy_pred": 98.62663087778492, "activation_energy_ref": 61.79166388118756, "activation_energy_abs_error": 36.83496699659736, "enthalpy_of_reaction_pred": 21.484143362788018, "enthalpy_of_reaction_ref": 20.99511043660459, "enthalpy_of_reaction_abs_error": 0.48903292618342675 }, "003495": { "activation_energy_pred": 66.2089952690294, "activation_energy_ref": 48.76683292290545, "activation_energy_abs_error": 17.44216234612395, "enthalpy_of_reaction_pred": 20.605860772484448, "enthalpy_of_reaction_ref": 20.011931201413972, "enthalpy_of_reaction_abs_error": 0.5939295710704755 }, "007809": { "activation_energy_pred": 94.87703981917002, "activation_energy_ref": 86.25617712267558, "activation_energy_abs_error": 8.620862696494441, "enthalpy_of_reaction_pred": 17.70077220458188, "enthalpy_of_reaction_ref": 22.51992119147326, "enthalpy_of_reaction_abs_error": 4.819148986891378 }, "009993": { "activation_energy_pred": 83.30172568029957, "activation_energy_ref": 55.66633096410078, "activation_energy_abs_error": 27.63539471619879, "enthalpy_of_reaction_pred": 39.83799749350874, "enthalpy_of_reaction_ref": 35.52717253519222, "enthalpy_of_reaction_abs_error": 4.310824958316516 }, "011150": { "activation_energy_pred": 76.45562548923772, "activation_energy_ref": 58.92892183965887, "activation_energy_abs_error": 17.52670364957885, "enthalpy_of_reaction_pred": 60.151097402587766, "enthalpy_of_reaction_ref": 46.79902697648504, "enthalpy_of_reaction_abs_error": 13.352070426102728 }, "010082": { "activation_energy_pred": 111.45180870287004, "activation_energy_ref": 84.43988477651146, "activation_energy_abs_error": 27.011923926358577, "enthalpy_of_reaction_pred": 84.4502490676532, "enthalpy_of_reaction_ref": 51.63533374416875, "enthalpy_of_reaction_abs_error": 32.814915323484456 }, "008841": { "activation_energy_pred": 147.4613949053164, "activation_energy_ref": 119.92920895369025, "activation_energy_abs_error": 27.53218595162616, "enthalpy_of_reaction_pred": 84.65292966540437, "enthalpy_of_reaction_ref": 56.972121844271896, "enthalpy_of_reaction_abs_error": 27.680807821132476 }, "007035": { "activation_energy_pred": 87.51297810047981, "activation_energy_ref": 74.13731280888896, "activation_energy_abs_error": 13.375665291590849, "enthalpy_of_reaction_pred": 65.46583307723631, "enthalpy_of_reaction_ref": 46.03344404808013, "enthalpy_of_reaction_abs_error": 19.432389029156184 }, "002775": { "activation_energy_pred": 182.63773865025723, "activation_energy_ref": 123.34104253555415, "activation_energy_abs_error": 59.29669611470308, "enthalpy_of_reaction_pred": 181.29779469838832, "enthalpy_of_reaction_ref": 114.62404877325753, "enthalpy_of_reaction_abs_error": 66.67374592513079 }, "011362": { "activation_energy_pred": 78.97787292805151, "activation_energy_ref": 75.71710318082478, "activation_energy_abs_error": 3.260769747226732, "enthalpy_of_reaction_pred": 10.719551614980446, "enthalpy_of_reaction_ref": 12.31466953913332, "enthalpy_of_reaction_abs_error": 1.5951179241528735 }, "007207": { "activation_energy_pred": 30.649810394941596, "activation_energy_ref": 30.111131560232025, "activation_energy_abs_error": 0.5386788347095717, "enthalpy_of_reaction_pred": -1.1260033209109679, "enthalpy_of_reaction_ref": 2.277206321101403, "enthalpy_of_reaction_abs_error": 3.4032096420123708 }, "004482": { "activation_energy_pred": 92.26471211470198, "activation_energy_ref": 69.64394629409071, "activation_energy_abs_error": 22.62076582061127, "enthalpy_of_reaction_pred": 80.53175751090748, "enthalpy_of_reaction_ref": 63.47754752697074, "enthalpy_of_reaction_abs_error": 17.054209983936744 }, "005550": { "activation_energy_pred": 103.3671048588003, "activation_energy_ref": 82.75181043249904, "activation_energy_abs_error": 20.61529442630126, "enthalpy_of_reaction_pred": 68.03312064890633, "enthalpy_of_reaction_ref": 69.99021673962125, "enthalpy_of_reaction_abs_error": 1.9570960907149129 }, "000022": { "activation_energy_pred": 84.42772900121054, "activation_energy_ref": 101.62989869734156, "activation_energy_abs_error": 17.202169696131023, "enthalpy_of_reaction_pred": 69.20416410261532, "enthalpy_of_reaction_ref": 71.93460579036037, "enthalpy_of_reaction_abs_error": 2.730441687745042 }, "002311": { "activation_energy_pred": 99.67381396621931, "activation_energy_ref": 76.50872731214622, "activation_energy_abs_error": 23.165086654073093, "enthalpy_of_reaction_pred": 81.51138040007208, "enthalpy_of_reaction_ref": 38.254617766011506, "enthalpy_of_reaction_abs_error": 43.25676263406058 }, "007663": { "activation_energy_pred": 59.407935210794676, "activation_energy_ref": 48.02632520944462, "activation_energy_abs_error": 11.381610001350055, "enthalpy_of_reaction_pred": 28.30772348746541, "enthalpy_of_reaction_ref": 29.621998987335246, "enthalpy_of_reaction_abs_error": 1.3142754998698365 }, "011706": { "activation_energy_pred": 96.3070640367514, "activation_energy_ref": 66.95854915384552, "activation_energy_abs_error": 29.348514882905874, "enthalpy_of_reaction_pred": 71.12962978138239, "enthalpy_of_reaction_ref": 48.72972722232225, "enthalpy_of_reaction_abs_error": 22.399902559060138 }, "005134": { "activation_energy_pred": 101.85826040877146, "activation_energy_ref": 68.07259197099484, "activation_energy_abs_error": 33.78566843777662, "enthalpy_of_reaction_pred": 102.16228130541276, "enthalpy_of_reaction_ref": 67.46684511238709, "enthalpy_of_reaction_abs_error": 34.69543619302567 }, "005908": { "activation_energy_pred": 124.71612782310694, "activation_energy_ref": 97.5432419537974, "activation_energy_abs_error": 27.17288586930954, "enthalpy_of_reaction_pred": 100.30437582594459, "enthalpy_of_reaction_ref": 79.67837086031795, "enthalpy_of_reaction_abs_error": 20.626004965626635 }, "001594": { "activation_energy_pred": 107.08291581776575, "activation_energy_ref": 113.81606816878775, "activation_energy_abs_error": 6.7331523510219995, "enthalpy_of_reaction_pred": 39.894297659542644, "enthalpy_of_reaction_ref": 37.18635678343708, "enthalpy_of_reaction_abs_error": 2.7079408761055674 }, "000446": { "activation_energy_pred": 116.92418484244263, "activation_energy_ref": 96.51699404671672, "activation_energy_abs_error": 20.40719079572591, "enthalpy_of_reaction_pred": 62.29050371228368, "enthalpy_of_reaction_ref": 65.86937108493294, "enthalpy_of_reaction_abs_error": 3.578867372649256 }, "005306": { "activation_energy_pred": 79.83363545194152, "activation_energy_ref": 79.46770338734495, "activation_energy_abs_error": 0.3659320645965636, "enthalpy_of_reaction_pred": 87.91833929601125, "enthalpy_of_reaction_ref": 78.16568478030968, "enthalpy_of_reaction_abs_error": 9.752654515701579 }, "000674": { "activation_energy_pred": 114.80729859916028, "activation_energy_ref": 101.96089857482002, "activation_energy_abs_error": 12.846400024340255, "enthalpy_of_reaction_pred": 22.812827281479258, "enthalpy_of_reaction_ref": 22.876395630912157, "enthalpy_of_reaction_abs_error": 0.06356834943289869 }, "008419": { "activation_energy_pred": 82.08564209373435, "activation_energy_ref": 66.09146010832046, "activation_energy_abs_error": 15.994181985413888, "enthalpy_of_reaction_pred": 28.825685015093768, "enthalpy_of_reaction_ref": 30.676686877734028, "enthalpy_of_reaction_abs_error": 1.8510018626402598 }, "002123": { "activation_energy_pred": 106.60999442299362, "activation_energy_ref": 91.70419158674486, "activation_energy_abs_error": 14.905802836248768, "enthalpy_of_reaction_pred": 109.18854202785587, "enthalpy_of_reaction_ref": 67.14952556842763, "enthalpy_of_reaction_abs_error": 42.03901645942824 }, "007451": { "activation_energy_pred": 70.12748682574602, "activation_energy_ref": 58.58337742253207, "activation_energy_abs_error": 11.544109403213952, "enthalpy_of_reaction_pred": 1.1485233873245306, "enthalpy_of_reaction_ref": 1.8378322355856653, "enthalpy_of_reaction_abs_error": 0.6893088482611347 }, "006583": { "activation_energy_pred": 91.74675058707362, "activation_energy_ref": 95.41226811337401, "activation_energy_abs_error": 3.665517526300391, "enthalpy_of_reaction_pred": 69.22668416902889, "enthalpy_of_reaction_ref": 58.777355654136045, "enthalpy_of_reaction_abs_error": 10.44932851489284 }, "011534": { "activation_energy_pred": 132.76705156752723, "activation_energy_ref": 119.02710883421241, "activation_energy_abs_error": 13.73994273331482, "enthalpy_of_reaction_pred": 38.148992512142286, "enthalpy_of_reaction_ref": 39.24678852141369, "enthalpy_of_reaction_abs_error": 1.0977960092714056 }, "003237": { "activation_energy_pred": 109.85288398718694, "activation_energy_ref": 123.90690163036925, "activation_energy_abs_error": 14.054017643182306, "enthalpy_of_reaction_pred": 49.75808675066219, "enthalpy_of_reaction_ref": 52.10956434821128, "enthalpy_of_reaction_abs_error": 2.351477597549092 }, "007697": { "activation_energy_pred": 84.22504840345937, "activation_energy_ref": 71.93239130949951, "activation_energy_abs_error": 12.29265709395986, "enthalpy_of_reaction_pred": -2.950128700758796, "enthalpy_of_reaction_ref": -1.2530703598458786, "enthalpy_of_reaction_abs_error": 1.6970583409129176 }, "010620": { "activation_energy_pred": 73.55053692130605, "activation_energy_ref": 87.68511384603335, "activation_energy_abs_error": 14.134576924727298, "enthalpy_of_reaction_pred": 22.06966508968617, "enthalpy_of_reaction_ref": 23.296758062555455, "enthalpy_of_reaction_abs_error": 1.2270929728692863 }, "006745": { "activation_energy_pred": 69.4068447003956, "activation_energy_ref": 56.953944778011646, "activation_energy_abs_error": 12.45289992238395, "enthalpy_of_reaction_pred": 52.04387349207536, "enthalpy_of_reaction_ref": 41.2597617196152, "enthalpy_of_reaction_abs_error": 10.784111772460165 }, "004012": { "activation_energy_pred": 90.78964776432258, "activation_energy_ref": 72.12794383673463, "activation_energy_abs_error": 18.66170392758795, "enthalpy_of_reaction_pred": 15.358685297105694, "enthalpy_of_reaction_ref": 18.496404888137477, "enthalpy_of_reaction_abs_error": 3.1377195910317823 }, "001560": { "activation_energy_pred": 87.43415786803234, "activation_energy_ref": 84.49282078357646, "activation_energy_abs_error": 2.9413370844558813, "enthalpy_of_reaction_pred": 7.994623578415485, "enthalpy_of_reaction_ref": 8.910066058451775, "enthalpy_of_reaction_abs_error": 0.9154424800362904 }, "004220": { "activation_energy_pred": 91.79179071990075, "activation_energy_ref": 79.7466961601458, "activation_energy_abs_error": 12.045094559754943, "enthalpy_of_reaction_pred": 74.21487888062256, "enthalpy_of_reaction_ref": 73.62447387014981, "enthalpy_of_reaction_abs_error": 0.5904050104727503 }, "001752": { "activation_energy_pred": 113.73759544431232, "activation_energy_ref": 89.93228668635129, "activation_energy_abs_error": 23.80530875796103, "enthalpy_of_reaction_pred": 36.02084623565315, "enthalpy_of_reaction_ref": 36.2104740398936, "enthalpy_of_reaction_abs_error": 0.18962780424044468 }, "000680": { "activation_energy_pred": 112.51025182451122, "activation_energy_ref": 97.4524001716054, "activation_energy_abs_error": 15.05785165290581, "enthalpy_of_reaction_pred": 22.452506218774943, "enthalpy_of_reaction_ref": 23.436077208956704, "enthalpy_of_reaction_abs_error": 0.9835709901817609 }, "003005": { "activation_energy_pred": 150.99704533291515, "activation_energy_ref": 94.33732685339055, "activation_energy_abs_error": 56.6597184795246, "enthalpy_of_reaction_pred": 67.40255878918106, "enthalpy_of_reaction_ref": 67.60444927541539, "enthalpy_of_reaction_abs_error": 0.20189048623433337 }, "010412": { "activation_energy_pred": 134.4447965156578, "activation_energy_ref": 100.543573349074, "activation_energy_abs_error": 33.901223166583804, "enthalpy_of_reaction_pred": 40.423519220377784, "enthalpy_of_reaction_ref": 40.37416779692285, "enthalpy_of_reaction_abs_error": 0.049351423454936594 }, "003839": { "activation_energy_pred": 89.69742454303196, "activation_energy_ref": 68.86638464950374, "activation_energy_abs_error": 20.831039893528214, "enthalpy_of_reaction_pred": 72.17681286978768, "enthalpy_of_reaction_ref": 54.25769128499087, "enthalpy_of_reaction_abs_error": 17.919121584796812 }, "006577": { "activation_energy_pred": 103.41214499162743, "activation_energy_ref": 92.69553572384757, "activation_energy_abs_error": 10.716609267779859, "enthalpy_of_reaction_pred": 87.10761690497748, "enthalpy_of_reaction_ref": 61.1411927297886, "enthalpy_of_reaction_abs_error": 25.966424175188877 }, "004644": { "activation_energy_pred": 131.8099487447762, "activation_energy_ref": 92.29455260379473, "activation_energy_abs_error": 39.515396140981466, "enthalpy_of_reaction_pred": 88.12101989379153, "enthalpy_of_reaction_ref": 71.37075190199539, "enthalpy_of_reaction_abs_error": 16.750267991796136 }, "005796": { "activation_energy_pred": 131.123086719017, "activation_energy_ref": 109.68512814605492, "activation_energy_abs_error": 21.43795857296209, "enthalpy_of_reaction_pred": 85.09207096055616, "enthalpy_of_reaction_ref": 68.95447737551876, "enthalpy_of_reaction_abs_error": 16.137593585037393 }, "001336": { "activation_energy_pred": 80.2164765810594, "activation_energy_ref": 75.36406968944357, "activation_energy_abs_error": 4.8524068916158285, "enthalpy_of_reaction_pred": 27.22676029941067, "enthalpy_of_reaction_ref": 28.70362597896019, "enthalpy_of_reaction_abs_error": 1.476865679549519 }, "003461": { "activation_energy_pred": 91.99447131768102, "activation_energy_ref": 66.34093828784535, "activation_energy_abs_error": 25.65353302983567, "enthalpy_of_reaction_pred": 31.775813715852564, "enthalpy_of_reaction_ref": 36.1703224084049, "enthalpy_of_reaction_abs_error": 4.394508692552336 }, "008089": { "activation_energy_pred": 88.48134095646674, "activation_energy_ref": 77.1944148587645, "activation_energy_abs_error": 11.286926097702235, "enthalpy_of_reaction_pred": 33.937740091991145, "enthalpy_of_reaction_ref": 39.243362382490886, "enthalpy_of_reaction_abs_error": 5.305622290499741 }, "006113": { "activation_energy_pred": 96.02556320649455, "activation_energy_ref": 77.00343593413709, "activation_energy_abs_error": 19.022127272357466, "enthalpy_of_reaction_pred": 32.29377524345182, "enthalpy_of_reaction_ref": 32.009030067303684, "enthalpy_of_reaction_abs_error": 0.2847451761481352 }, "009967": { "activation_energy_pred": 95.71028227667557, "activation_energy_ref": 59.94131383608328, "activation_energy_abs_error": 35.76896844059229, "enthalpy_of_reaction_pred": 31.48305285241804, "enthalpy_of_reaction_ref": 25.497860853298334, "enthalpy_of_reaction_abs_error": 5.9851919991197065 }, "010076": { "activation_energy_pred": 113.83893574317335, "activation_energy_ref": 81.24499501718674, "activation_energy_abs_error": 32.59394072598661, "enthalpy_of_reaction_pred": 96.38588426919887, "enthalpy_of_reaction_ref": 44.16931307964842, "enthalpy_of_reaction_abs_error": 52.21657118955045 }, "002781": { "activation_energy_pred": 76.54570575489197, "activation_energy_ref": 52.623846495960606, "activation_energy_abs_error": 23.921859258931363, "enthalpy_of_reaction_pred": 34.65838221734157, "enthalpy_of_reaction_ref": 29.78389730420895, "enthalpy_of_reaction_abs_error": 4.874484913132619 }, "009369": { "activation_energy_pred": 135.77348043434904, "activation_energy_ref": 100.41841169449617, "activation_energy_abs_error": 35.35506873985287, "enthalpy_of_reaction_pred": 79.42827425643918, "enthalpy_of_reaction_ref": 78.93927039948176, "enthalpy_of_reaction_abs_error": 0.48900385695742443 }, "003653": { "activation_energy_pred": 83.88724740719772, "activation_energy_ref": 93.3148135060037, "activation_energy_abs_error": 9.427566098805983, "enthalpy_of_reaction_pred": -3.4005300291173626, "enthalpy_of_reaction_ref": 0.8639006699668244, "enthalpy_of_reaction_abs_error": 4.264430699084187 }, "011396": { "activation_energy_pred": 119.13115135140833, "activation_energy_ref": 88.39301416042144, "activation_energy_abs_error": 30.73813719098689, "enthalpy_of_reaction_pred": 96.56604480053647, "enthalpy_of_reaction_ref": 61.71668497315841, "enthalpy_of_reaction_abs_error": 34.849359827378066 }, "006321": { "activation_energy_pred": 96.34084413634264, "activation_energy_ref": 63.618394282326335, "activation_energy_abs_error": 32.722449854016304, "enthalpy_of_reaction_pred": 86.38697477956885, "enthalpy_of_reaction_ref": 46.48552589022438, "enthalpy_of_reaction_abs_error": 39.901448889344465 }, "010244": { "activation_energy_pred": 131.2469470843207, "activation_energy_ref": 93.5726996845915, "activation_energy_abs_error": 37.67424739972921, "enthalpy_of_reaction_pred": 85.93657345123938, "enthalpy_of_reaction_ref": 52.53355560431373, "enthalpy_of_reaction_abs_error": 33.40301784692565 }, "004476": { "activation_energy_pred": 125.4818100813136, "activation_energy_ref": 106.50076674023876, "activation_energy_abs_error": 18.981043341074837, "enthalpy_of_reaction_pred": 36.83156862668693, "enthalpy_of_reaction_ref": 41.87867987601203, "enthalpy_of_reaction_abs_error": 5.0471112493250985 }, "001938": { "activation_energy_pred": 115.61802099019405, "activation_energy_ref": 81.23894174722955, "activation_energy_abs_error": 34.37907924296451, "enthalpy_of_reaction_pred": 96.45344446843956, "enthalpy_of_reaction_ref": 46.90363662978052, "enthalpy_of_reaction_abs_error": 49.549807838659035 }, "001104": { "activation_energy_pred": 92.36605241356301, "activation_energy_ref": 84.79309196252143, "activation_energy_abs_error": 7.572960451041581, "enthalpy_of_reaction_pred": -4.447713117580861, "enthalpy_of_reaction_ref": -2.3484479711332824, "enthalpy_of_reaction_abs_error": 2.0992651464475784 }, "008246": { "activation_energy_pred": 104.49310817971127, "activation_energy_ref": 71.12120243743993, "activation_energy_abs_error": 33.37190574227134, "enthalpy_of_reaction_pred": 49.83690698310966, "enthalpy_of_reaction_ref": 31.846432955848286, "enthalpy_of_reaction_abs_error": 17.99047402726137 }, "009394": { "activation_energy_pred": 98.3901701804134, "activation_energy_ref": 75.26411923105479, "activation_energy_abs_error": 23.126050949358614, "enthalpy_of_reaction_pred": 67.67279958620202, "enthalpy_of_reaction_ref": 28.08172037548502, "enthalpy_of_reaction_abs_error": 39.591079210717 }, "005559": { "activation_energy_pred": 96.6110849333636, "activation_energy_ref": 79.69051843931084, "activation_energy_abs_error": 16.920566494052764, "enthalpy_of_reaction_pred": 103.1193841281638, "enthalpy_of_reaction_ref": 77.27740806652582, "enthalpy_of_reaction_abs_error": 25.84197606163798 }, "000817": { "activation_energy_pred": 97.08400632816483, "activation_energy_ref": 91.92905846901704, "activation_energy_abs_error": 5.154947859147796, "enthalpy_of_reaction_pred": 83.0990450825775, "enthalpy_of_reaction_ref": 86.62825728295138, "enthalpy_of_reaction_abs_error": 3.529212200373877 }, "000219": { "activation_energy_pred": 163.7997030915867, "activation_energy_ref": 134.3312344023434, "activation_energy_abs_error": 29.46846868924331, "enthalpy_of_reaction_pred": 26.258397443423746, "enthalpy_of_reaction_ref": 26.101468783133896, "enthalpy_of_reaction_abs_error": 0.15692866028985009 }, "008074": { "activation_energy_pred": 115.59550092378049, "activation_energy_ref": 91.38865034180344, "activation_energy_abs_error": 24.20685058197705, "enthalpy_of_reaction_pred": 15.291125097865006, "enthalpy_of_reaction_ref": 14.672842902742559, "enthalpy_of_reaction_abs_error": 0.6182821951224469 }, "007800": { "activation_energy_pred": 108.11883887299336, "activation_energy_ref": 69.18580390288844, "activation_energy_abs_error": 38.93303497010493, "enthalpy_of_reaction_pred": 73.19021585863084, "enthalpy_of_reaction_ref": 38.931413378188154, "enthalpy_of_reaction_abs_error": 34.25880248044268 }, "008848": { "activation_energy_pred": 107.71347767746192, "activation_energy_ref": 82.73866028166958, "activation_energy_abs_error": 24.974817395792343, "enthalpy_of_reaction_pred": 13.91740104634664, "enthalpy_of_reaction_ref": 14.989504063792992, "enthalpy_of_reaction_abs_error": 1.0721030174463522 }, "011159": { "activation_energy_pred": 94.0325373285159, "activation_energy_ref": 70.34016514351242, "activation_energy_abs_error": 23.692372185003478, "enthalpy_of_reaction_pred": 71.53499097688473, "enthalpy_of_reaction_ref": 53.410826053324854, "enthalpy_of_reaction_abs_error": 18.124164923559874 }, "008410": { "activation_energy_pred": 109.89792412001407, "activation_energy_ref": 97.64892985654296, "activation_energy_abs_error": 12.248994263471104, "enthalpy_of_reaction_pred": 20.380660108319717, "enthalpy_of_reaction_ref": 21.670019190612948, "enthalpy_of_reaction_abs_error": 1.289359082293231 }, "002916": { "activation_energy_pred": 94.88829985240591, "activation_energy_ref": 85.55404154938878, "activation_energy_abs_error": 9.334258303017123, "enthalpy_of_reaction_pred": 59.351635044731665, "enthalpy_of_reaction_ref": 63.53462817121181, "enthalpy_of_reaction_abs_error": 4.182993126480142 }, "007458": { "activation_energy_pred": 97.57944778935052, "activation_energy_ref": 100.34484436895582, "activation_energy_abs_error": 2.7653965796052944, "enthalpy_of_reaction_pred": 60.93929972720798, "enthalpy_of_reaction_ref": 57.7877716809453, "enthalpy_of_reaction_abs_error": 3.1515280462626833 }, "002318": { "activation_energy_pred": 85.82397311914247, "activation_energy_ref": 85.11463753166026, "activation_energy_abs_error": 0.7093355874822009, "enthalpy_of_reaction_pred": 24.65947272774065, "enthalpy_of_reaction_ref": 26.603430912306067, "enthalpy_of_reaction_abs_error": 1.9439581845654175 }, "008622": { "activation_energy_pred": 91.58911012214958, "activation_energy_ref": 66.30483233527048, "activation_energy_abs_error": 25.2842777868791, "enthalpy_of_reaction_pred": 59.880856605566805, "enthalpy_of_reaction_ref": 41.89707004450611, "enthalpy_of_reaction_abs_error": 17.983786561060697 }, "005901": { "activation_energy_pred": 89.47222387886723, "activation_energy_ref": 92.09754005030845, "activation_energy_abs_error": 2.625316171441227, "enthalpy_of_reaction_pred": 7.746902847808087, "enthalpy_of_reaction_ref": 10.664433450234355, "enthalpy_of_reaction_abs_error": 2.917530602426268 }, "004229": { "activation_energy_pred": 98.50277051251032, "activation_energy_ref": 92.09490463612019, "activation_energy_abs_error": 6.407865876390133, "enthalpy_of_reaction_pred": 23.330788809107617, "enthalpy_of_reaction_ref": 23.21240748919081, "enthalpy_of_reaction_abs_error": 0.11838131991680712 }, "000689": { "activation_energy_pred": 110.42714568084921, "activation_energy_ref": 101.1597399393504, "activation_energy_abs_error": 9.267405741498806, "enthalpy_of_reaction_pred": 55.714644318213686, "enthalpy_of_reaction_ref": 55.01631387855741, "enthalpy_of_reaction_abs_error": 0.6983304396562744 }, "009536": { "activation_energy_pred": 101.67809987746296, "activation_energy_ref": 84.21675929572666, "activation_energy_abs_error": 17.461340581736295, "enthalpy_of_reaction_pred": -4.2112524201511405, "enthalpy_of_reaction_ref": -2.6267585156019777, "enthalpy_of_reaction_abs_error": 1.5844939045491628 }, "003830": { "activation_energy_pred": 70.96072928325157, "activation_energy_ref": 69.54831278696656, "activation_energy_abs_error": 1.4124164962850045, "enthalpy_of_reaction_pred": 45.006352736469125, "enthalpy_of_reaction_ref": 37.49598682660144, "enthalpy_of_reaction_abs_error": 7.510365909867687 }, "009704": { "activation_energy_pred": 103.96388661887613, "activation_energy_ref": 98.57524826406734, "activation_energy_abs_error": 5.388638354808791, "enthalpy_of_reaction_pred": 73.23525599145796, "enthalpy_of_reaction_ref": 88.47680788193247, "enthalpy_of_reaction_abs_error": 15.241551890474511 }, "010629": { "activation_energy_pred": 101.3402988811722, "activation_energy_ref": 105.87873645065702, "activation_energy_abs_error": 4.538437569484813, "enthalpy_of_reaction_pred": 35.694305272598285, "enthalpy_of_reaction_ref": 36.90093693335075, "enthalpy_of_reaction_abs_error": 1.206631660752464 }, "004827": { "activation_energy_pred": 85.21593132585986, "activation_energy_ref": 61.86697311021271, "activation_energy_abs_error": 23.348958215647144, "enthalpy_of_reaction_pred": 18.18495363256079, "enthalpy_of_reaction_ref": 18.81393709513941, "enthalpy_of_reaction_abs_error": 0.628983462578617 }, "001569": { "activation_energy_pred": 121.54079845815431, "activation_energy_ref": 109.25161029250012, "activation_energy_abs_error": 12.289188165654195, "enthalpy_of_reaction_pred": 50.884090071573155, "enthalpy_of_reaction_ref": 44.04970249917824, "enthalpy_of_reaction_abs_error": 6.834387572394917 }, "009360": { "activation_energy_pred": 91.04862852810766, "activation_energy_ref": 72.07676278537838, "activation_energy_abs_error": 18.97186574272928, "enthalpy_of_reaction_pred": 73.32533625711221, "enthalpy_of_reaction_ref": 39.047381893818965, "enthalpy_of_reaction_abs_error": 34.27795436329325 }, "002788": { "activation_energy_pred": 87.89581922959769, "activation_energy_ref": 81.11376158110215, "activation_energy_abs_error": 6.782057648495538, "enthalpy_of_reaction_pred": 12.678797393367859, "enthalpy_of_reaction_ref": 14.19101654784754, "enthalpy_of_reaction_abs_error": 1.5122191544796806 }, "006328": { "activation_energy_pred": 134.3772363164171, "activation_energy_ref": 87.05205921945162, "activation_energy_abs_error": 47.32517709696549, "enthalpy_of_reaction_pred": 102.42126206922694, "enthalpy_of_reaction_ref": 73.48019790116814, "enthalpy_of_reaction_abs_error": 28.9410641680588 }, "001931": { "activation_energy_pred": 88.16606002661865, "activation_energy_ref": 67.83534263292677, "activation_energy_abs_error": 20.330717393691884, "enthalpy_of_reaction_pred": 18.151173532940447, "enthalpy_of_reaction_ref": 16.892756104964064, "enthalpy_of_reaction_abs_error": 1.258417427976383 }, "008080": { "activation_energy_pred": 95.55264181172242, "activation_energy_ref": 72.0222819756018, "activation_energy_abs_error": 23.530359836120624, "enthalpy_of_reaction_pred": -7.8820232463185675, "enthalpy_of_reaction_ref": -6.9949175048968755, "enthalpy_of_reaction_abs_error": 0.8871057414216921 }, "003468": { "activation_energy_pred": 95.6877622102329, "activation_energy_ref": 84.0844363149954, "activation_energy_abs_error": 11.603325895237504, "enthalpy_of_reaction_pred": 73.25777605787152, "enthalpy_of_reaction_ref": 57.93310224235756, "enthalpy_of_reaction_abs_error": 15.324673815513961 }, "010843": { "activation_energy_pred": 82.96392468403792, "activation_energy_ref": 76.87157975771697, "activation_energy_abs_error": 6.092344926320948, "enthalpy_of_reaction_pred": -8.287384441850008, "enthalpy_of_reaction_ref": -6.6046668044582475, "enthalpy_of_reaction_abs_error": 1.682717637391761 }, "006926": { "activation_energy_pred": 99.22341263788985, "activation_energy_ref": 85.27009747608099, "activation_energy_abs_error": 13.95331516180886, "enthalpy_of_reaction_pred": 45.01761276967591, "enthalpy_of_reaction_ref": 38.309741333767306, "enthalpy_of_reaction_abs_error": 6.707871435908601 }, "009152": { "activation_energy_pred": 116.8791447096155, "activation_energy_ref": 108.56283878796967, "activation_energy_abs_error": 8.316305921645835, "enthalpy_of_reaction_pred": 51.638512296573026, "enthalpy_of_reaction_ref": 49.40927898147493, "enthalpy_of_reaction_abs_error": 2.2292333150980994 }, "005102": { "activation_energy_pred": 66.61435646453174, "activation_energy_ref": 59.40157174738124, "activation_energy_abs_error": 7.212784717150498, "enthalpy_of_reaction_pred": 11.169952943339013, "enthalpy_of_reaction_ref": 10.67539936612593, "enthalpy_of_reaction_abs_error": 0.49455357721308246 }, "000470": { "activation_energy_pred": 153.361652306834, "activation_energy_ref": 134.51028424678952, "activation_energy_abs_error": 18.85136806004448, "enthalpy_of_reaction_pred": 58.84493355033919, "enthalpy_of_reaction_ref": 57.79886698935297, "enthalpy_of_reaction_abs_error": 1.046066560986219 }, "002327": { "activation_energy_pred": 99.06577217296581, "activation_energy_ref": 100.64501884876518, "activation_energy_abs_error": 1.579246675799368, "enthalpy_of_reaction_pred": 15.910426924354397, "enthalpy_of_reaction_ref": 16.265020624938188, "enthalpy_of_reaction_abs_error": 0.35459370058379136 }, "011730": { "activation_energy_pred": 52.404194554750575, "activation_energy_ref": 58.50847400390194, "activation_energy_abs_error": 6.104279449151363, "enthalpy_of_reaction_pred": -16.07932742248522, "enthalpy_of_reaction_ref": -25.653458598826546, "enthalpy_of_reaction_abs_error": 9.574131176341325 }, "006787": { "activation_energy_pred": 111.9022100312286, "activation_energy_ref": 82.22671309657744, "activation_energy_abs_error": 29.675496934651164, "enthalpy_of_reaction_pred": 78.64007193178986, "enthalpy_of_reaction_ref": 47.05855534732109, "enthalpy_of_reaction_abs_error": 31.581516584468773 }, "007655": { "activation_energy_pred": 99.44861330205458, "activation_energy_ref": 76.13733226674958, "activation_energy_abs_error": 23.311281035305, "enthalpy_of_reaction_pred": 97.89472871919861, "enthalpy_of_reaction_ref": 65.2514199205616, "enthalpy_of_reaction_abs_error": 32.64330879863701 }, "002115": { "activation_energy_pred": 54.09319953611703, "activation_energy_ref": 116.30214264220558, "activation_energy_abs_error": 62.208943106088554, "enthalpy_of_reaction_pred": 27.609601428499445, "enthalpy_of_reaction_ref": 27.76409786992008, "enthalpy_of_reaction_abs_error": 0.15449644142063335 }, "002929": { "activation_energy_pred": 97.79338842030847, "activation_energy_ref": 94.18526813565404, "activation_energy_abs_error": 3.608120284654433, "enthalpy_of_reaction_pred": -13.928661079553422, "enthalpy_of_reaction_ref": -11.78969619909185, "enthalpy_of_reaction_abs_error": 2.1389648804615717 }, "011502": { "activation_energy_pred": 100.16925542743411, "activation_energy_ref": 71.65265198872657, "activation_energy_abs_error": 28.516603438707534, "enthalpy_of_reaction_pred": 88.14353996020509, "enthalpy_of_reaction_ref": 55.56109511916293, "enthalpy_of_reaction_abs_error": 32.58244484104216 }, "007467": { "activation_energy_pred": 64.8577912839537, "activation_energy_ref": 60.15332292421954, "activation_energy_abs_error": 4.7044683597341646, "enthalpy_of_reaction_pred": 45.490534164448036, "enthalpy_of_reaction_ref": 46.50535769900307, "enthalpy_of_reaction_abs_error": 1.0148235345550347 }, "005330": { "activation_energy_pred": 86.83737610795652, "activation_energy_ref": 72.33271102656727, "activation_energy_abs_error": 14.504665081389248, "enthalpy_of_reaction_pred": 10.246630220208317, "enthalpy_of_reaction_ref": 13.844602653611219, "enthalpy_of_reaction_abs_error": 3.5979724334029015 }, "000642": { "activation_energy_pred": 86.15051408222644, "activation_energy_ref": 70.74180294421967, "activation_energy_abs_error": 15.408711138006765, "enthalpy_of_reaction_pred": 79.24811372507247, "enthalpy_of_reaction_ref": 38.969656376953935, "enthalpy_of_reaction_abs_error": 40.278457348118536 }, "001790": { "activation_energy_pred": 98.77301130950218, "activation_energy_ref": 94.17216285181348, "activation_energy_abs_error": 4.6008484576886985, "enthalpy_of_reaction_pred": 84.83309019674198, "enthalpy_of_reaction_ref": 78.70580186872394, "enthalpy_of_reaction_abs_error": 6.1272883280180395 }, "010888": { "activation_energy_pred": 91.510289889673, "activation_energy_ref": 86.32701980220736, "activation_energy_abs_error": 5.183270087465644, "enthalpy_of_reaction_pred": 85.26097145868698, "enthalpy_of_reaction_ref": 71.65561860243906, "enthalpy_of_reaction_abs_error": 13.605352856247919 }, "009199": { "activation_energy_pred": 89.26954328108695, "activation_energy_ref": 83.55608164035948, "activation_energy_abs_error": 5.713461640727473, "enthalpy_of_reaction_pred": 57.24600883462699, "enthalpy_of_reaction_ref": 48.52240406104829, "enthalpy_of_reaction_abs_error": 8.7236047735787 }, "002571": { "activation_energy_pred": 47.21331924540573, "activation_energy_ref": 50.581533528573345, "activation_energy_abs_error": 3.3682142831676174, "enthalpy_of_reaction_pred": -24.4455320967827, "enthalpy_of_reaction_ref": -18.12983639445156, "enthalpy_of_reaction_abs_error": 6.315695702331141 }, "008877": { "activation_energy_pred": 75.32962216832675, "activation_energy_ref": 64.0886585873086, "activation_energy_abs_error": 11.24096358101815, "enthalpy_of_reaction_pred": 2.0493260440416634, "enthalpy_of_reaction_ref": 1.9283888774516527, "enthalpy_of_reaction_abs_error": 0.12093716659001075 }, "007003": { "activation_energy_pred": 113.68129527824931, "activation_energy_ref": 96.8995708085422, "activation_energy_abs_error": 16.781724469707115, "enthalpy_of_reaction_pred": 11.55279407245689, "enthalpy_of_reaction_ref": 7.511697328503942, "enthalpy_of_reaction_abs_error": 4.041096743952949 }, "011166": { "activation_energy_pred": 99.62877383339219, "activation_energy_ref": 73.55524790601339, "activation_energy_abs_error": 26.073525927378796, "enthalpy_of_reaction_pred": 84.97947062845924, "enthalpy_of_reaction_ref": 71.66606412475812, "enthalpy_of_reaction_abs_error": 13.313406503701117 }, "005754": { "activation_energy_pred": 127.21585519547807, "activation_energy_ref": 109.95396505485405, "activation_energy_abs_error": 17.26189014062402, "enthalpy_of_reaction_pred": 39.70287709499826, "enthalpy_of_reaction_ref": 34.83636124845361, "enthalpy_of_reaction_abs_error": 4.866515846544644 }, "004686": { "activation_energy_pred": 88.58268125532777, "activation_energy_ref": 100.34891665430041, "activation_energy_abs_error": 11.76623539897264, "enthalpy_of_reaction_pred": 1.0584431216411758, "enthalpy_of_reaction_ref": -2.316466763644712, "enthalpy_of_reaction_abs_error": 3.374909885285888 }, "000226": { "activation_energy_pred": 102.74780303231091, "activation_energy_ref": 88.58231211276143, "activation_energy_abs_error": 14.165490919549484, "enthalpy_of_reaction_pred": 23.274488643044606, "enthalpy_of_reaction_ref": 22.431893538159784, "enthalpy_of_reaction_abs_error": 0.8425951048848219 }, "005566": { "activation_energy_pred": 109.59390322337276, "activation_energy_ref": 82.44981109246146, "activation_energy_abs_error": 27.144092130911304, "enthalpy_of_reaction_pred": 39.905557692749426, "enthalpy_of_reaction_ref": 43.184146020008484, "enthalpy_of_reaction_abs_error": 3.278588327259058 }, "000828": { "activation_energy_pred": 73.3365962903481, "activation_energy_ref": 71.04729751183186, "activation_energy_abs_error": 2.2892987785162404, "enthalpy_of_reaction_pred": 13.939921112789307, "enthalpy_of_reaction_ref": 17.647554593189852, "enthalpy_of_reaction_abs_error": 3.7076334804005455 }, "000014": { "activation_energy_pred": 75.82506362954155, "activation_energy_ref": 64.00005036237417, "activation_energy_abs_error": 11.825013267167378, "enthalpy_of_reaction_pred": 39.342556032323046, "enthalpy_of_reaction_ref": 42.78691747729317, "enthalpy_of_reaction_abs_error": 3.444361444970127 }, "008279": { "activation_energy_pred": 106.13707302819239, "activation_energy_ref": 91.26910389278783, "activation_energy_abs_error": 14.867969135404564, "enthalpy_of_reaction_pred": 12.138315799325937, "enthalpy_of_reaction_ref": 13.546864604810253, "enthalpy_of_reaction_abs_error": 1.4085488054843154 }, "003691": { "activation_energy_pred": 45.479274131241255, "activation_energy_ref": 65.75226909897174, "activation_energy_abs_error": 20.272994967730483, "enthalpy_of_reaction_pred": 40.817620382702444, "enthalpy_of_reaction_ref": 56.229214032617165, "enthalpy_of_reaction_abs_error": 15.411593649914721 }, "002743": { "activation_energy_pred": 108.99712146329693, "activation_energy_ref": 96.41173925090698, "activation_energy_abs_error": 12.585382212389959, "enthalpy_of_reaction_pred": 103.26576455991017, "enthalpy_of_reaction_ref": 74.6031890658196, "enthalpy_of_reaction_abs_error": 28.66257549409056 }, "007231": { "activation_energy_pred": 88.27866035868647, "activation_energy_ref": 77.07614984680549, "activation_energy_abs_error": 11.202510511880973, "enthalpy_of_reaction_pred": 5.382295873889234, "enthalpy_of_reaction_ref": 5.127282272645971, "enthalpy_of_reaction_abs_error": 0.2550136012432631 }, "010286": { "activation_energy_pred": 62.13286324735964, "activation_energy_ref": 87.11863772117067, "activation_energy_abs_error": 24.985774473811034, "enthalpy_of_reaction_pred": 18.35385413072072, "enthalpy_of_reaction_ref": 57.682538157794625, "enthalpy_of_reaction_abs_error": 39.328684027073905 }, "011354": { "activation_energy_pred": 95.8791827748064, "activation_energy_ref": 82.97294833985507, "activation_energy_abs_error": 12.90623443495133, "enthalpy_of_reaction_pred": 75.43096246721689, "enthalpy_of_reaction_ref": 76.58845119571197, "enthalpy_of_reaction_abs_error": 1.1574887284950819 }, "003457": { "activation_energy_pred": 72.22185300264391, "activation_energy_ref": 51.238640341500286, "activation_energy_abs_error": 20.983212661143625, "enthalpy_of_reaction_pred": 42.112524201744236, "enthalpy_of_reaction_ref": 35.79677845683182, "enthalpy_of_reaction_abs_error": 6.3157457449124195 }, "006919": { "activation_energy_pred": 85.93657345123938, "activation_energy_ref": 74.11227116576629, "activation_energy_abs_error": 11.824302285473095, "enthalpy_of_reaction_pred": 6.688459726166911, "enthalpy_of_reaction_ref": 5.99769052938791, "enthalpy_of_reaction_abs_error": 0.6907691967790015 }, "002585": { "activation_energy_pred": 86.28563448070781, "activation_energy_ref": 73.04423627478536, "activation_energy_abs_error": 13.24139820592245, "enthalpy_of_reaction_pred": -6.057897866441635, "enthalpy_of_reaction_ref": -2.593274485785514, "enthalpy_of_reaction_abs_error": 3.4646233806561213 }, "010040": { "activation_energy_pred": 99.47113336846814, "activation_energy_ref": 94.5421034557803, "activation_energy_abs_error": 4.929029912687838, "enthalpy_of_reaction_pred": 24.65947272774065, "enthalpy_of_reaction_ref": 26.24561899920809, "enthalpy_of_reaction_abs_error": 1.5861462714674417 }, "008883": { "activation_energy_pred": 97.60196785576409, "activation_energy_ref": 82.94197240250651, "activation_energy_abs_error": 14.65999545325758, "enthalpy_of_reaction_pred": 80.84703844075557, "enthalpy_of_reaction_ref": 77.80897803683183, "enthalpy_of_reaction_abs_error": 3.038060403923737 }, "006125": { "activation_energy_pred": 103.69364582185517, "activation_energy_ref": 82.13276633489295, "activation_energy_abs_error": 21.56087948696222, "enthalpy_of_reaction_pred": 92.73763350947411, "enthalpy_of_reaction_ref": 75.10273264808347, "enthalpy_of_reaction_abs_error": 17.634900861390634 }, "009951": { "activation_energy_pred": 118.11774836259428, "activation_energy_ref": 84.56715850241017, "activation_energy_abs_error": 33.55058986018412, "enthalpy_of_reaction_pred": 8.46754497315851, "enthalpy_of_reaction_ref": 8.118269487516955, "enthalpy_of_reaction_abs_error": 0.34927548564155586 }, "011192": { "activation_energy_pred": 77.78430940789985, "activation_energy_ref": 55.266864346165676, "activation_energy_abs_error": 22.51744506173418, "enthalpy_of_reaction_pred": 49.29642538909684, "enthalpy_of_reaction_ref": 25.896015160746174, "enthalpy_of_reaction_abs_error": 23.400410228350665 }, "004672": { "activation_energy_pred": 68.22454121345072, "activation_energy_ref": 96.38947427432868, "activation_energy_abs_error": 28.164933060877956, "enthalpy_of_reaction_pred": 28.262683354638284, "enthalpy_of_reaction_ref": 33.06505191733595, "enthalpy_of_reaction_abs_error": 4.802368562697666 }, "001300": { "activation_energy_pred": 109.10972179536475, "activation_energy_ref": 94.43684759328607, "activation_energy_abs_error": 14.672874202078674, "enthalpy_of_reaction_pred": 22.63266675011255, "enthalpy_of_reaction_ref": 23.837877220794326, "enthalpy_of_reaction_abs_error": 1.2052104706817772 }, "005592": { "activation_energy_pred": 147.79919590157806, "activation_energy_ref": 136.01494761844515, "activation_energy_abs_error": 11.78424828313291, "enthalpy_of_reaction_pred": 90.39554660199792, "enthalpy_of_reaction_ref": 91.39362228743266, "enthalpy_of_reaction_abs_error": 0.9980756854347419 }, "004440": { "activation_energy_pred": 94.07757746137213, "activation_energy_ref": 90.01329426592565, "activation_energy_abs_error": 4.064283195446478, "enthalpy_of_reaction_pred": 72.4132735672174, "enthalpy_of_reaction_ref": 74.98870206993888, "enthalpy_of_reaction_abs_error": 2.575428502721479 }, "001132": { "activation_energy_pred": 119.28879181636148, "activation_energy_ref": 106.69928224166506, "activation_energy_abs_error": 12.589509574696422, "enthalpy_of_reaction_pred": -35.82942567107966, "enthalpy_of_reaction_ref": -33.588483529369114, "enthalpy_of_reaction_abs_error": 2.2409421417105477 }, "003665": { "activation_energy_pred": 112.20623092786991, "activation_energy_ref": 90.55231176945381, "activation_energy_abs_error": 21.6539191584161, "enthalpy_of_reaction_pred": 14.221421942987945, "enthalpy_of_reaction_ref": 14.85679729830008, "enthalpy_of_reaction_abs_error": 0.6353753553121351 }, "010272": { "activation_energy_pred": 97.42180732442648, "activation_energy_ref": 71.57424618891673, "activation_energy_abs_error": 25.84756113550975, "enthalpy_of_reaction_pred": 42.90072652636445, "enthalpy_of_reaction_ref": 35.38714913505828, "enthalpy_of_reaction_abs_error": 7.513577391306171 }, "006317": { "activation_energy_pred": 63.686747830186505, "activation_energy_ref": 63.76085737650283, "activation_energy_abs_error": 0.07410954631632194, "enthalpy_of_reaction_pred": 47.314659544295864, "enthalpy_of_reaction_ref": 45.278115251567215, "enthalpy_of_reaction_abs_error": 2.0365442927286495 }, "004024": { "activation_energy_pred": 137.6426459470531, "activation_energy_ref": 132.39526125736302, "activation_energy_abs_error": 5.2473846896900795, "enthalpy_of_reaction_pred": 50.827789905510144, "enthalpy_of_reaction_ref": 49.725570288457675, "enthalpy_of_reaction_abs_error": 1.1022196170524694 }, "000484": { "activation_energy_pred": 109.95422428604797, "activation_energy_ref": 93.23217691190075, "activation_energy_abs_error": 16.722047374147223, "enthalpy_of_reaction_pred": 23.882530436327215, "enthalpy_of_reaction_ref": 23.292687283304986, "enthalpy_of_reaction_abs_error": 0.5898431530222297 }, "004818": { "activation_energy_pred": 110.7987267767312, "activation_energy_ref": 78.12356440068106, "activation_energy_abs_error": 32.67516237605014, "enthalpy_of_reaction_pred": 97.68078808824066, "enthalpy_of_reaction_ref": 77.10522687772755, "enthalpy_of_reaction_abs_error": 20.575561210513115 }, "001556": { "activation_energy_pred": 103.10812409498612, "activation_energy_ref": 94.64881212823093, "activation_energy_abs_error": 8.459311966755195, "enthalpy_of_reaction_pred": 118.91721072045038, "enthalpy_of_reaction_ref": 80.34535216190852, "enthalpy_of_reaction_abs_error": 38.57185855854186 }, "003201": { "activation_energy_pred": 64.79023108468391, "activation_energy_ref": 58.16646290430799, "activation_energy_abs_error": 6.623768180375919, "enthalpy_of_reaction_pred": 17.09273041129927, "enthalpy_of_reaction_ref": 15.858964467450278, "enthalpy_of_reaction_abs_error": 1.2337659438489936 }, "006773": { "activation_energy_pred": 42.247644600254716, "activation_energy_ref": 44.4766853437759, "activation_energy_abs_error": 2.229040743521182, "enthalpy_of_reaction_pred": -0.09008026565425098, "enthalpy_of_reaction_ref": -1.5587466541910544, "enthalpy_of_reaction_abs_error": 1.4686663885368034 }, "010616": { "activation_energy_pred": 108.54672013493837, "activation_energy_ref": 73.31635888575693, "activation_energy_abs_error": 35.23036124918144, "enthalpy_of_reaction_pred": 83.03148488330771, "enthalpy_of_reaction_ref": 65.19757069894695, "enthalpy_of_reaction_abs_error": 17.833914184360765 }, "009509": { "activation_energy_pred": 129.7155825679074, "activation_energy_ref": 109.34213009959785, "activation_energy_abs_error": 20.37345246830955, "enthalpy_of_reaction_pred": 106.38479375879979, "enthalpy_of_reaction_ref": 92.14238532705349, "enthalpy_of_reaction_abs_error": 14.242408431746298 }, "003033": { "activation_energy_pred": 87.67061856543296, "activation_energy_ref": 78.98389184352709, "activation_energy_abs_error": 8.68672672190587, "enthalpy_of_reaction_pred": 4.098652088083327, "enthalpy_of_reaction_ref": 3.9603154338838067, "enthalpy_of_reaction_abs_error": 0.13833665419952013 }, "006541": { "activation_energy_pred": 106.58747435655096, "activation_energy_ref": 91.36722666714923, "activation_energy_abs_error": 15.220247689401731, "enthalpy_of_reaction_pred": 26.14579711132683, "enthalpy_of_reaction_ref": 26.395253647875506, "enthalpy_of_reaction_abs_error": 0.24945653654867783 }, "010424": { "activation_energy_pred": 72.17681286981679, "activation_energy_ref": 73.73073362227296, "activation_energy_abs_error": 1.5539207524561789, "enthalpy_of_reaction_pred": -7.161381120939041, "enthalpy_of_reaction_ref": -8.470684254541993, "enthalpy_of_reaction_abs_error": 1.3093031336029526 }, "007493": { "activation_energy_pred": 79.40575418999651, "activation_energy_ref": 63.918383019336034, "activation_energy_abs_error": 15.48737117066048, "enthalpy_of_reaction_pred": 53.98059920402011, "enthalpy_of_reaction_ref": 38.523680954705924, "enthalpy_of_reaction_abs_error": 15.456918249314185 }, "004216": { "activation_energy_pred": 111.54188896852429, "activation_energy_ref": 93.10014239730663, "activation_energy_abs_error": 18.441746571217664, "enthalpy_of_reaction_pred": 83.61700661017676, "enthalpy_of_reaction_ref": 60.648126174579374, "enthalpy_of_reaction_abs_error": 22.968880435597384 }, "001764": { "activation_energy_pred": 99.82019439796568, "activation_energy_ref": 64.43267119114171, "activation_energy_abs_error": 35.38752320682397, "enthalpy_of_reaction_pred": 80.61057774335495, "enthalpy_of_reaction_ref": 55.58635990464245, "enthalpy_of_reaction_abs_error": 25.024217838712502 }, "005798": { "activation_energy_pred": 125.04266878613271, "activation_energy_ref": 84.24034530521021, "activation_energy_abs_error": 40.802323480922496, "enthalpy_of_reaction_pred": 77.17626761461725, "enthalpy_of_reaction_ref": 42.50823519617552, "enthalpy_of_reaction_abs_error": 34.668032418441726 }, "001338": { "activation_energy_pred": 147.88927616726141, "activation_energy_ref": 112.72026698864647, "activation_energy_abs_error": 35.16900917861494, "enthalpy_of_reaction_pred": 114.15421667305054, "enthalpy_of_reaction_ref": 64.65503010642715, "enthalpy_of_reaction_abs_error": 49.49918656662339 }, "010844": { "activation_energy_pred": 92.60251311096363, "activation_energy_ref": 92.06796333359671, "activation_energy_abs_error": 0.5345497773669194, "enthalpy_of_reaction_pred": 62.29050371228368, "enthalpy_of_reaction_ref": 38.58885220382945, "enthalpy_of_reaction_abs_error": 23.701651508454233 }, "008087": { "activation_energy_pred": 75.55482283252059, "activation_energy_ref": 50.39436364904395, "activation_energy_abs_error": 25.160459183476632, "enthalpy_of_reaction_pred": -16.056807356042555, "enthalpy_of_reaction_ref": -13.947839190775994, "enthalpy_of_reaction_abs_error": 2.1089681652665604 }, "009155": { "activation_energy_pred": 75.73498336385819, "activation_energy_ref": 64.51803437661147, "activation_energy_abs_error": 11.216948987246724, "enthalpy_of_reaction_pred": 2.319566841062624, "enthalpy_of_reaction_ref": 2.760605402989313, "enthalpy_of_reaction_abs_error": 0.441038561926689 }, "006921": { "activation_energy_pred": 96.16068360503414, "activation_energy_ref": 90.90102379152086, "activation_energy_abs_error": 5.259659813513281, "enthalpy_of_reaction_pred": 49.63422638535849, "enthalpy_of_reaction_ref": 46.46891621709801, "enthalpy_of_reaction_abs_error": 3.1653101682604756 }, "010078": { "activation_energy_pred": 164.01364372254466, "activation_energy_ref": 135.3731047847541, "activation_energy_abs_error": 28.640538937790552, "enthalpy_of_reaction_pred": 87.1526570378046, "enthalpy_of_reaction_ref": 79.7828136588796, "enthalpy_of_reaction_abs_error": 7.3698433789249975 }, "009969": { "activation_energy_pred": 80.17143644823227, "activation_energy_ref": 74.29507947806269, "activation_energy_abs_error": 5.8763569701695815, "enthalpy_of_reaction_pred": 9.818748958263313, "enthalpy_of_reaction_ref": 13.12925549634383, "enthalpy_of_reaction_abs_error": 3.310506538080517 }, "009367": { "activation_energy_pred": 126.22497227310669, "activation_energy_ref": 92.78750551707344, "activation_energy_abs_error": 33.437466756033245, "enthalpy_of_reaction_pred": 127.89145718803047, "enthalpy_of_reaction_ref": 90.09791629994288, "enthalpy_of_reaction_abs_error": 37.79354088808759 }, "011398": { "activation_energy_pred": 116.60890391259454, "activation_energy_ref": 94.43147234729258, "activation_energy_abs_error": 22.17743156530196, "enthalpy_of_reaction_pred": 74.20361884744489, "enthalpy_of_reaction_ref": 55.6073317725095, "enthalpy_of_reaction_abs_error": 18.59628707493539 }, "001936": { "activation_energy_pred": 148.4522778276878, "activation_energy_ref": 98.00474334036699, "activation_energy_abs_error": 50.44753448732081, "enthalpy_of_reaction_pred": 70.35268748993985, "enthalpy_of_reaction_ref": 32.651477694598725, "enthalpy_of_reaction_abs_error": 37.70120979534113 }, "004478": { "activation_energy_pred": 129.9070031324518, "activation_energy_ref": 101.37247323611518, "activation_energy_abs_error": 28.534529896336608, "enthalpy_of_reaction_pred": 14.412842507532332, "enthalpy_of_reaction_ref": 18.16520000330638, "enthalpy_of_reaction_abs_error": 3.7523574957740493 }, "009703": { "activation_energy_pred": 99.6175138001854, "activation_energy_ref": 72.02774419434718, "activation_energy_abs_error": 27.589769605838228, "enthalpy_of_reaction_pred": 85.90279335161904, "enthalpy_of_reaction_ref": 65.77839689821121, "enthalpy_of_reaction_abs_error": 20.124396453407826 }, "003239": { "activation_energy_pred": 127.6887765902502, "activation_energy_ref": 137.41102480940754, "activation_energy_abs_error": 9.722248219157336, "enthalpy_of_reaction_pred": 99.69633403263288, "enthalpy_of_reaction_ref": 107.92430261531263, "enthalpy_of_reaction_abs_error": 8.22796858267975 }, "007699": { "activation_energy_pred": 146.1777511194814, "activation_energy_ref": 115.01597781045712, "activation_energy_abs_error": 31.161773309024284, "enthalpy_of_reaction_pred": 106.60999442299362, "enthalpy_of_reaction_ref": 76.73612418706762, "enthalpy_of_reaction_abs_error": 29.873870235926006 }, "004820": { "activation_energy_pred": 107.76977784352493, "activation_energy_ref": 87.392443249817, "activation_energy_abs_error": 20.37733459370793, "enthalpy_of_reaction_pred": 60.77039922907716, "enthalpy_of_reaction_ref": 27.605139748571673, "enthalpy_of_reaction_abs_error": 33.16525948050548 }, "009531": { "activation_energy_pred": 98.27756984831649, "activation_energy_ref": 83.42296122063999, "activation_energy_abs_error": 14.854608627676498, "enthalpy_of_reaction_pred": 17.757072370615788, "enthalpy_of_reaction_ref": 20.87515936951968, "enthalpy_of_reaction_abs_error": 3.118086998903891 }, "006579": { "activation_energy_pred": 103.7949861207453, "activation_energy_ref": 81.88218656255049, "activation_energy_abs_error": 21.91279955819482, "enthalpy_of_reaction_pred": 93.43575556844007, "enthalpy_of_reaction_ref": 76.54116139316466, "enthalpy_of_reaction_abs_error": 16.894594175275415 }, "003837": { "activation_energy_pred": 78.64007193176076, "activation_energy_ref": 95.98717595718335, "activation_energy_abs_error": 17.347104025422595, "enthalpy_of_reaction_pred": 24.107731100491947, "enthalpy_of_reaction_ref": 24.396456264687004, "enthalpy_of_reaction_abs_error": 0.288725164195057 }, "008625": { "activation_energy_pred": 71.47869081085082, "activation_energy_ref": 51.54356657376047, "activation_energy_abs_error": 19.93512423709035, "enthalpy_of_reaction_pred": 8.37746470750426, "enthalpy_of_reaction_ref": 11.153579828387592, "enthalpy_of_reaction_abs_error": 2.7761151208833326 }, "011708": { "activation_energy_pred": 66.54679626532015, "activation_energy_ref": 76.78538468299666, "activation_energy_abs_error": 10.23858841767651, "enthalpy_of_reaction_pred": 8.141004010132747, "enthalpy_of_reaction_ref": 2.448973792925244, "enthalpy_of_reaction_abs_error": 5.692030217207503 }, "000448": { "activation_energy_pred": 78.75267226388678, "activation_energy_ref": 96.04289452938247, "activation_energy_abs_error": 17.290222265495686, "enthalpy_of_reaction_pred": 62.74090504064225, "enthalpy_of_reaction_ref": 52.45354061917169, "enthalpy_of_reaction_abs_error": 10.287364421470556 }, "005906": { "activation_energy_pred": 110.93384717524168, "activation_energy_ref": 108.58825405026437, "activation_energy_abs_error": 2.345593124977313, "enthalpy_of_reaction_pred": 2.815008302248316, "enthalpy_of_reaction_ref": 4.786622828396503, "enthalpy_of_reaction_abs_error": 1.971614526148187 }, "005308": { "activation_energy_pred": 62.13286324735964, "activation_energy_ref": 46.21033224801067, "activation_energy_abs_error": 15.922530999348965, "enthalpy_of_reaction_pred": 16.101847488898784, "enthalpy_of_reaction_ref": 17.9354179649672, "enthalpy_of_reaction_abs_error": 1.8335704760684166 }, "008417": { "activation_energy_pred": 108.18639907226316, "activation_energy_ref": 105.10000757576199, "activation_energy_abs_error": 3.0863914965011645, "enthalpy_of_reaction_pred": 24.028910868044477, "enthalpy_of_reaction_ref": 22.77889101608889, "enthalpy_of_reaction_abs_error": 1.2500198519555852 }, "002911": { "activation_energy_pred": 81.83792136315606, "activation_energy_ref": 63.61271463154117, "activation_energy_abs_error": 18.22520673161489, "enthalpy_of_reaction_pred": 12.723837526194984, "enthalpy_of_reaction_ref": 17.097329143318348, "enthalpy_of_reaction_abs_error": 4.3734916171233635 }, "007807": { "activation_energy_pred": 134.10699551939615, "activation_energy_ref": 130.986475870508, "activation_energy_abs_error": 3.1205196488881484, "enthalpy_of_reaction_pred": 101.20517848266172, "enthalpy_of_reaction_ref": 88.07286818837747, "enthalpy_of_reaction_abs_error": 13.132310294284252 }, "008073": { "activation_energy_pred": 129.06250064176857, "activation_energy_ref": 122.45551738791983, "activation_energy_abs_error": 6.606983253848739, "enthalpy_of_reaction_pred": 23.668589805369265, "enthalpy_of_reaction_ref": 24.120889442565385, "enthalpy_of_reaction_abs_error": 0.4522996371961199 }, "002549": { "activation_energy_pred": 100.24807565988158, "activation_energy_ref": 57.66890457368572, "activation_energy_abs_error": 42.579171086195856, "enthalpy_of_reaction_pred": 31.122731789713725, "enthalpy_of_reaction_ref": 26.980914054438472, "enthalpy_of_reaction_abs_error": 4.141817735275254 }, "008241": { "activation_energy_pred": 64.74519095185678, "activation_energy_ref": 46.25125923016458, "activation_energy_abs_error": 18.493931721692206, "enthalpy_of_reaction_pred": 14.165121776954038, "enthalpy_of_reaction_ref": 15.766162785002962, "enthalpy_of_reaction_abs_error": 1.6010410080489237 }, "009393": { "activation_energy_pred": 75.59986296534771, "activation_energy_ref": 46.3488537670637, "activation_energy_abs_error": 29.25100919828401, "enthalpy_of_reaction_pred": 61.20954052422894, "enthalpy_of_reaction_ref": 23.954906039172783, "enthalpy_of_reaction_abs_error": 37.25463448505616 }, "007209": { "activation_energy_pred": 116.56386377973831, "activation_energy_ref": 107.68427855600021, "activation_energy_abs_error": 8.879585223738104, "enthalpy_of_reaction_pred": 23.150628277740907, "enthalpy_of_reaction_ref": 22.995940134685952, "enthalpy_of_reaction_abs_error": 0.1546881430549547 }, "000810": { "activation_energy_pred": 67.24491832425701, "activation_energy_ref": 51.05572516427492, "activation_energy_abs_error": 16.189193159982096, "enthalpy_of_reaction_pred": 12.476116795587586, "enthalpy_of_reaction_ref": 15.518025718716672, "enthalpy_of_reaction_abs_error": 3.0419089231290855 }, "003034": { "activation_energy_pred": 124.3107666275755, "activation_energy_ref": 121.72894145094324, "activation_energy_abs_error": 2.5818251766322646, "enthalpy_of_reaction_pred": 86.92745637363987, "enthalpy_of_reaction_ref": 69.03890720341587, "enthalpy_of_reaction_abs_error": 17.888549170223996 }, "006546": { "activation_energy_pred": 81.995561828051, "activation_energy_ref": 94.76658598854556, "activation_energy_abs_error": 12.771024160494562, "enthalpy_of_reaction_pred": 20.313099909049924, "enthalpy_of_reaction_ref": 21.302748639282072, "enthalpy_of_reaction_abs_error": 0.9896487302321475 }, "007494": { "activation_energy_pred": 65.24063241304248, "activation_energy_ref": 44.22398747611442, "activation_energy_abs_error": 21.01664493692806, "enthalpy_of_reaction_pred": 22.42998615236138, "enthalpy_of_reaction_ref": 18.502683057507966, "enthalpy_of_reaction_abs_error": 3.9273030948534142 }, "003808": { "activation_energy_pred": 98.5140305457171, "activation_energy_ref": 72.35354917217046, "activation_energy_abs_error": 26.160481373546645, "enthalpy_of_reaction_pred": 79.37197409037617, "enthalpy_of_reaction_ref": 66.63477517315187, "enthalpy_of_reaction_abs_error": 12.737198917224305 }, "010423": { "activation_energy_pred": 80.19395651461673, "activation_energy_ref": 43.86375394125935, "activation_energy_abs_error": 36.33020257335738, "enthalpy_of_reaction_pred": 12.048235533642583, "enthalpy_of_reaction_ref": 10.034885032655438, "enthalpy_of_reaction_abs_error": 2.013350500987144 }, "004211": { "activation_energy_pred": 53.77791860626894, "activation_energy_ref": 47.350291017239215, "activation_energy_abs_error": 6.427627589029726, "enthalpy_of_reaction_pred": 8.86164613548317, "enthalpy_of_reaction_ref": 8.190719783451641, "enthalpy_of_reaction_abs_error": 0.670926352031529 }, "001763": { "activation_energy_pred": 152.933771044889, "activation_energy_ref": 145.97237922227941, "activation_energy_abs_error": 6.961391822609585, "enthalpy_of_reaction_pred": 106.7451148215041, "enthalpy_of_reaction_ref": 90.32884417049354, "enthalpy_of_reaction_abs_error": 16.416270651010564 }, "004023": { "activation_energy_pred": 89.41592371280422, "activation_energy_ref": 89.99333526109695, "activation_energy_abs_error": 0.57741154829273, "enthalpy_of_reaction_pred": 66.59183639814728, "enthalpy_of_reaction_ref": 72.61210666038096, "enthalpy_of_reaction_abs_error": 6.02027026223368 }, "000483": { "activation_energy_pred": 162.91016046807636, "activation_energy_ref": 136.62127015419537, "activation_energy_abs_error": 26.288890313880984, "enthalpy_of_reaction_pred": 27.83480209269328, "enthalpy_of_reaction_ref": 28.42910885461606, "enthalpy_of_reaction_abs_error": 0.5943067619227804 }, "001551": { "activation_energy_pred": 117.31828600476729, "activation_energy_ref": 100.99372798422701, "activation_energy_abs_error": 16.32455802054028, "enthalpy_of_reaction_pred": 76.9623269836593, "enthalpy_of_reaction_ref": 86.05754772832734, "enthalpy_of_reaction_abs_error": 9.09522074466804 }, "003206": { "activation_energy_pred": 63.47280719925766, "activation_energy_ref": 51.0891926906188, "activation_energy_abs_error": 12.383614508638857, "enthalpy_of_reaction_pred": -0.2139406309579499, "enthalpy_of_reaction_ref": -0.20263579121092334, "enthalpy_of_reaction_abs_error": 0.011304839747026563 }, "006774": { "activation_energy_pred": 81.5676805661351, "activation_energy_ref": 71.97049813871854, "activation_energy_abs_error": 9.597182427416556, "enthalpy_of_reaction_pred": 18.9168557911471, "enthalpy_of_reaction_ref": 21.25362757599214, "enthalpy_of_reaction_abs_error": 2.336771784845041 }, "010611": { "activation_energy_pred": 128.72469964550692, "activation_energy_ref": 132.2809932923119, "activation_energy_abs_error": 3.5562936468049884, "enthalpy_of_reaction_pred": 92.42235257962602, "enthalpy_of_reaction_ref": 96.6977657143434, "enthalpy_of_reaction_abs_error": 4.2754131347173825 }, "001909": { "activation_energy_pred": 95.67650217702612, "activation_energy_ref": 118.17185016162694, "activation_energy_abs_error": 22.495347984600812, "enthalpy_of_reaction_pred": 29.9742084024183, "enthalpy_of_reaction_ref": 27.597473089117557, "enthalpy_of_reaction_abs_error": 2.376735313300742 }, "005595": { "activation_energy_pred": 120.53865550251794, "activation_energy_ref": 118.213268483727, "activation_energy_abs_error": 2.3253870187909342, "enthalpy_of_reaction_pred": 53.84547880550963, "enthalpy_of_reaction_ref": 51.85799424050492, "enthalpy_of_reaction_abs_error": 1.9874845650047064 }, "004447": { "activation_energy_pred": 70.2063070582517, "activation_energy_ref": 58.73014761612285, "activation_energy_abs_error": 11.476159442128846, "enthalpy_of_reaction_pred": 28.195123155397596, "enthalpy_of_reaction_ref": -1.5205524757038802, "enthalpy_of_reaction_abs_error": 29.715675631101476 }, "001135": { "activation_energy_pred": 135.95364096568665, "activation_energy_ref": 77.82996396094677, "activation_energy_abs_error": 58.123677004739875, "enthalpy_of_reaction_pred": 96.99392606251058, "enthalpy_of_reaction_ref": 65.21097028482473, "enthalpy_of_reaction_abs_error": 31.782955777685856 }, "003662": { "activation_energy_pred": 120.1332943070156, "activation_energy_ref": 101.01516502484446, "activation_energy_abs_error": 19.11812928217114, "enthalpy_of_reaction_pred": 27.75598186024581, "enthalpy_of_reaction_ref": 29.105426869296934, "enthalpy_of_reaction_abs_error": 1.3494450090511236 }, "009358": { "activation_energy_pred": 92.54621294492972, "activation_energy_ref": 74.11469667800702, "activation_energy_abs_error": 18.4315162669227, "enthalpy_of_reaction_pred": 16.40586838554009, "enthalpy_of_reaction_ref": 13.142948882043129, "enthalpy_of_reaction_abs_error": 3.26291950349696 }, "010275": { "activation_energy_pred": 78.3698311347689, "activation_energy_ref": 67.88291230465984, "activation_energy_abs_error": 10.486918830109062, "enthalpy_of_reaction_pred": 36.032106268859934, "enthalpy_of_reaction_ref": 40.648864263435826, "enthalpy_of_reaction_abs_error": 4.616757994575892 }, "006310": { "activation_energy_pred": 99.05451213975903, "activation_energy_ref": 101.02248046730529, "activation_energy_abs_error": 1.9679683275462594, "enthalpy_of_reaction_pred": 13.680940348975128, "enthalpy_of_reaction_ref": 16.375598018610617, "enthalpy_of_reaction_abs_error": 2.6946576696354896 }, "003450": { "activation_energy_pred": 159.47585033933865, "activation_energy_ref": 120.72160498448648, "activation_energy_abs_error": 38.75424535485217, "enthalpy_of_reaction_pred": -10.156549954524962, "enthalpy_of_reaction_ref": -5.369478455919307, "enthalpy_of_reaction_abs_error": 4.7870714986056555 }, "002582": { "activation_energy_pred": 100.6083967225859, "activation_energy_ref": 74.38453295832733, "activation_energy_abs_error": 26.223863764258567, "enthalpy_of_reaction_pred": 50.85030997192371, "enthalpy_of_reaction_ref": 30.880799386941362, "enthalpy_of_reaction_abs_error": 19.969510584982345 }, "008884": { "activation_energy_pred": 103.862546319986, "activation_energy_ref": 99.02552921688766, "activation_energy_abs_error": 4.837017103098333, "enthalpy_of_reaction_pred": 60.8041793286975, "enthalpy_of_reaction_ref": 58.31176472568768, "enthalpy_of_reaction_abs_error": 2.49241460300982 }, "010047": { "activation_energy_pred": 85.48617212285171, "activation_energy_ref": 67.82361912485794, "activation_energy_abs_error": 17.66255299799377, "enthalpy_of_reaction_pred": 37.81119151588064, "enthalpy_of_reaction_ref": 41.368709533941, "enthalpy_of_reaction_abs_error": 3.557518018060364 }, "011195": { "activation_energy_pred": 83.25668554750155, "activation_energy_ref": 69.89675541917677, "activation_energy_abs_error": 13.359930128324777, "enthalpy_of_reaction_pred": -26.235877377010183, "enthalpy_of_reaction_ref": -26.595362521300558, "enthalpy_of_reaction_abs_error": 0.3594851442903746 }, "009956": { "activation_energy_pred": 79.52961455530021, "activation_energy_ref": 77.0587269841053, "activation_energy_abs_error": 2.4708875711949077, "enthalpy_of_reaction_pred": 47.76506087265443, "enthalpy_of_reaction_ref": 36.01169517278322, "enthalpy_of_reaction_abs_error": 11.75336569987121 }, "006122": { "activation_energy_pred": 99.34727300316445, "activation_energy_ref": 93.97592797075049, "activation_energy_abs_error": 5.371345032413956, "enthalpy_of_reaction_pred": 109.92044418642763, "enthalpy_of_reaction_ref": 77.23615101436735, "enthalpy_of_reaction_abs_error": 32.68429317206028 }, "004675": { "activation_energy_pred": 106.68881465544109, "activation_energy_ref": 78.5744060332072, "activation_energy_abs_error": 28.114408622233896, "enthalpy_of_reaction_pred": 48.598303330130875, "enthalpy_of_reaction_ref": 51.736959966568975, "enthalpy_of_reaction_abs_error": 3.1386566364380997 }, "001307": { "activation_energy_pred": 136.31396202839096, "activation_energy_ref": 108.39227111422224, "activation_energy_abs_error": 27.92169091416872, "enthalpy_of_reaction_pred": 70.082446692948, "enthalpy_of_reaction_ref": 52.001528305059765, "enthalpy_of_reaction_abs_error": 18.080918387888232 }, "005561": { "activation_energy_pred": 112.24001102749025, "activation_energy_ref": 86.86227419433999, "activation_energy_abs_error": 25.377736833150266, "enthalpy_of_reaction_pred": 16.14688762172591, "enthalpy_of_reaction_ref": 11.472650751267793, "enthalpy_of_reaction_abs_error": 4.674236870458117 }, "000013": { "activation_energy_pred": 138.3858081388462, "activation_energy_ref": 119.80778311390895, "activation_energy_abs_error": 18.578025024937233, "enthalpy_of_reaction_pred": 106.02447269612458, "enthalpy_of_reaction_ref": 109.56630647048587, "enthalpy_of_reaction_abs_error": 3.5418337743612938 }, "003696": { "activation_energy_pred": 94.85451975278556, "activation_energy_ref": 83.08113504806533, "activation_energy_abs_error": 11.773384704720229, "enthalpy_of_reaction_pred": 69.654565431003, "enthalpy_of_reaction_ref": 23.697632247087313, "enthalpy_of_reaction_abs_error": 45.95693318391568 }, "002744": { "activation_energy_pred": 92.23093201508163, "activation_energy_ref": 69.47166834335076, "activation_energy_abs_error": 22.759263671730878, "enthalpy_of_reaction_pred": 70.58914818734047, "enthalpy_of_reaction_ref": 53.22651115359622, "enthalpy_of_reaction_abs_error": 17.36263703374425 }, "010281": { "activation_energy_pred": 64.6100705533463, "activation_energy_ref": 82.61442683904897, "activation_energy_abs_error": 18.00435628570267, "enthalpy_of_reaction_pred": -28.03748269044445, "enthalpy_of_reaction_ref": 11.973547432105988, "enthalpy_of_reaction_abs_error": 40.01103012255044 }, "007236": { "activation_energy_pred": 127.9364973208867, "activation_energy_ref": 130.61873318103608, "activation_energy_abs_error": 2.682235860149376, "enthalpy_of_reaction_pred": 50.46746884283493, "enthalpy_of_reaction_ref": 56.94311766719329, "enthalpy_of_reaction_abs_error": 6.475648824358359 }, "011353": { "activation_energy_pred": 110.04430455173133, "activation_energy_ref": 105.67401814390905, "activation_energy_abs_error": 4.370286407822277, "enthalpy_of_reaction_pred": 61.32214085632586, "enthalpy_of_reaction_ref": 58.44023203739198, "enthalpy_of_reaction_abs_error": 2.88190881893388 }, "007838": { "activation_energy_pred": 76.5907458877191, "activation_energy_ref": 64.05512699237443, "activation_energy_abs_error": 12.535618895344669, "enthalpy_of_reaction_pred": 5.314735674648546, "enthalpy_of_reaction_ref": 5.89618478884222, "enthalpy_of_reaction_abs_error": 0.5814491141936742 }, "002576": { "activation_energy_pred": 58.43957235480775, "activation_energy_ref": 52.92501639391412, "activation_energy_abs_error": 5.514555960893631, "enthalpy_of_reaction_pred": -63.36020686716074, "enthalpy_of_reaction_ref": -55.52633329186938, "enthalpy_of_reaction_abs_error": 7.8338735752913635 }, "007004": { "activation_energy_pred": 86.9049363071972, "activation_energy_ref": 75.67638641432859, "activation_energy_abs_error": 11.228549892868614, "enthalpy_of_reaction_pred": 35.04122334645945, "enthalpy_of_reaction_ref": 30.239689358801115, "enthalpy_of_reaction_abs_error": 4.801533987658331 }, "008870": { "activation_energy_pred": 98.41269024682697, "activation_energy_ref": 98.51293237126083, "activation_energy_abs_error": 0.10024212443386205, "enthalpy_of_reaction_pred": 92.3773124467989, "enthalpy_of_reaction_ref": 87.14091160838143, "enthalpy_of_reaction_abs_error": 5.236400838417467 }, "011161": { "activation_energy_pred": 78.94409282843117, "activation_energy_ref": 61.41294416892924, "activation_energy_abs_error": 17.531148659501923, "enthalpy_of_reaction_pred": 47.674980606971076, "enthalpy_of_reaction_ref": 33.335204336908646, "enthalpy_of_reaction_abs_error": 14.33977627006243 }, "005753": { "activation_energy_pred": 127.57617625815328, "activation_energy_ref": 114.33492134639528, "activation_energy_abs_error": 13.241254911758006, "enthalpy_of_reaction_pred": 91.54406998932245, "enthalpy_of_reaction_ref": 75.4676964119426, "enthalpy_of_reaction_abs_error": 16.076373577379854 }, "004681": { "activation_energy_pred": 116.42874338125694, "activation_energy_ref": 127.05931947927456, "activation_energy_abs_error": 10.630576098017627, "enthalpy_of_reaction_pred": 99.62877383339219, "enthalpy_of_reaction_ref": 94.12873882130953, "enthalpy_of_reaction_abs_error": 5.500035012082662 }, "000221": { "activation_energy_pred": 112.28505116034648, "activation_energy_ref": 110.05289053928573, "activation_energy_abs_error": 2.232160621060757, "enthalpy_of_reaction_pred": 17.588171872484963, "enthalpy_of_reaction_ref": 18.90137024599244, "enthalpy_of_reaction_abs_error": 1.3131983735074755 }, "002112": { "activation_energy_pred": 135.18795870748, "activation_energy_ref": 111.65100983472075, "activation_energy_abs_error": 23.53694887275924, "enthalpy_of_reaction_pred": 101.97086074086837, "enthalpy_of_reaction_ref": 67.54989517247304, "enthalpy_of_reaction_abs_error": 34.42096556839533 }, "008428": { "activation_energy_pred": 112.37513142600073, "activation_energy_ref": 98.85101563821081, "activation_energy_abs_error": 13.524115787789924, "enthalpy_of_reaction_pred": 45.53557429727516, "enthalpy_of_reaction_ref": 43.26188722462393, "enthalpy_of_reaction_abs_error": 2.273687072651228 }, "011505": { "activation_energy_pred": 98.48025044606766, "activation_energy_ref": 80.35414884035708, "activation_energy_abs_error": 18.126101605710573, "enthalpy_of_reaction_pred": 97.48936752369627, "enthalpy_of_reaction_ref": 76.53563617245527, "enthalpy_of_reaction_abs_error": 20.953731351241004 }, "007460": { "activation_energy_pred": 101.43037914682645, "activation_energy_ref": 74.76021345413756, "activation_energy_abs_error": 26.670165692688897, "enthalpy_of_reaction_pred": 72.98753526085056, "enthalpy_of_reaction_ref": 41.507387993187876, "enthalpy_of_reaction_abs_error": 31.480147267662687 }, "005337": { "activation_energy_pred": 79.0454331273213, "activation_energy_ref": 58.977783239562996, "activation_energy_abs_error": 20.067649887758307, "enthalpy_of_reaction_pred": 26.61871850612806, "enthalpy_of_reaction_ref": 28.2497761916311, "enthalpy_of_reaction_abs_error": 1.6310576855030376 }, "000645": { "activation_energy_pred": 87.94085936245392, "activation_energy_ref": 84.22380660334602, "activation_energy_abs_error": 3.717052759107901, "enthalpy_of_reaction_pred": 69.31676443474134, "enthalpy_of_reaction_ref": 67.98583464781404, "enthalpy_of_reaction_abs_error": 1.3309297869272996 }, "001797": { "activation_energy_pred": 63.664227763802046, "activation_energy_ref": 77.18891793876537, "activation_energy_abs_error": 13.524690174963325, "enthalpy_of_reaction_pred": 46.99937861444778, "enthalpy_of_reaction_ref": 71.73701197482296, "enthalpy_of_reaction_abs_error": 24.737633360375185 }, "005105": { "activation_energy_pred": 138.88124960003188, "activation_energy_ref": 92.51169829608989, "activation_energy_abs_error": 46.36955130394199, "enthalpy_of_reaction_pred": 97.06148626172217, "enthalpy_of_reaction_ref": 80.21093938645208, "enthalpy_of_reaction_abs_error": 16.850546875270084 }, "000477": { "activation_energy_pred": 108.50168000208214, "activation_energy_ref": 93.41978209471563, "activation_energy_abs_error": 15.08189790736651, "enthalpy_of_reaction_pred": 34.354361320700264, "enthalpy_of_reaction_ref": 35.89702083263546, "enthalpy_of_reaction_abs_error": 1.5426595119351987 }, "005939": { "activation_energy_pred": 115.84322165438789, "activation_energy_ref": 95.21676974013099, "activation_energy_abs_error": 20.626451914256904, "enthalpy_of_reaction_pred": 40.9640008143906, "enthalpy_of_reaction_ref": 35.7702924751793, "enthalpy_of_reaction_abs_error": 5.193708339211298 }, "002320": { "activation_energy_pred": 120.12203427380882, "activation_energy_ref": 115.4804364607553, "activation_energy_abs_error": 4.641597813053522, "enthalpy_of_reaction_pred": 50.163447946164524, "enthalpy_of_reaction_ref": 55.72828672925243, "enthalpy_of_reaction_abs_error": 5.564838783087907 }, "006780": { "activation_energy_pred": 77.53658867732156, "activation_energy_ref": 84.06009459591587, "activation_energy_abs_error": 6.52350591859431, "enthalpy_of_reaction_pred": 1.8241253798769321, "enthalpy_of_reaction_ref": 5.7722157786774915, "enthalpy_of_reaction_abs_error": 3.9480903988005593 }, "011737": { "activation_energy_pred": 80.55427757732105, "activation_energy_ref": 56.55161426964332, "activation_energy_abs_error": 24.00266330767772, "enthalpy_of_reaction_pred": 56.30016604508273, "enthalpy_of_reaction_ref": 29.252713001158554, "enthalpy_of_reaction_abs_error": 27.04745304392418 }, "007652": { "activation_energy_pred": 92.57999304455006, "activation_energy_ref": 94.80300224453094, "activation_energy_abs_error": 2.223009199980879, "enthalpy_of_reaction_pred": 50.53502904207562, "enthalpy_of_reaction_ref": 50.05118864495307, "enthalpy_of_reaction_abs_error": 0.4838403971225489 }, "011477": { "activation_energy_pred": 67.76287985185627, "activation_energy_ref": 63.97295814377139, "activation_energy_abs_error": 3.7899217080848757, "enthalpy_of_reaction_pred": 4.39141295151785, "enthalpy_of_reaction_ref": 5.393999266234459, "enthalpy_of_reaction_abs_error": 1.0025863147166092 }, "007512": { "activation_energy_pred": 70.82560888471198, "activation_energy_ref": 71.43006070677075, "activation_energy_abs_error": 0.6044518220587634, "enthalpy_of_reaction_pred": 10.67451148215332, "enthalpy_of_reaction_ref": 12.73572449022322, "enthalpy_of_reaction_abs_error": 2.061213008069899 }, "002060": { "activation_energy_pred": 150.13002277584746, "activation_energy_ref": 123.0756433744973, "activation_energy_abs_error": 27.05437940135016, "enthalpy_of_reaction_pred": 83.14408521537553, "enthalpy_of_reaction_ref": 54.639183898689225, "enthalpy_of_reaction_abs_error": 28.5049013166863 }, "009488": { "activation_energy_pred": 59.880856605566805, "activation_energy_ref": 49.35124602893484, "activation_energy_abs_error": 10.529610576631967, "enthalpy_of_reaction_pred": 1.9367257119447459, "enthalpy_of_reaction_ref": 1.9676974500762299, "enthalpy_of_reaction_abs_error": 0.030971738131484017 }, "000737": { "activation_energy_pred": 106.26093339349609, "activation_energy_ref": 100.26383484411053, "activation_energy_abs_error": 5.997098549385555, "enthalpy_of_reaction_pred": 25.616575550520793, "enthalpy_of_reaction_ref": 27.19338191472343, "enthalpy_of_reaction_abs_error": 1.576806364202639 }, "004397": { "activation_energy_pred": 75.3634022679762, "activation_energy_ref": 54.11527374800062, "activation_energy_abs_error": 21.24812851997558, "enthalpy_of_reaction_pred": 11.20373304298846, "enthalpy_of_reaction_ref": 12.588884894154035, "enthalpy_of_reaction_abs_error": 1.385151851165574 }, "005245": { "activation_energy_pred": 90.49688690088806, "activation_energy_ref": 66.71222684491659, "activation_energy_abs_error": 23.78466005597147, "enthalpy_of_reaction_pred": 75.05938137130579, "enthalpy_of_reaction_ref": 52.553657304815715, "enthalpy_of_reaction_abs_error": 22.505724066490075 }, "000505": { "activation_energy_pred": 102.74780303228181, "activation_energy_ref": 89.65769225286203, "activation_energy_abs_error": 13.090110779419774, "enthalpy_of_reaction_pred": 90.03522553932271, "enthalpy_of_reaction_ref": 77.82527684184606, "enthalpy_of_reaction_abs_error": 12.209948697476648 }, "004999": { "activation_energy_pred": 44.90501243757899, "activation_energy_ref": 50.072085588180926, "activation_energy_abs_error": 5.1670731506019365, "enthalpy_of_reaction_pred": 28.262683354638284, "enthalpy_of_reaction_ref": 48.59333170525497, "enthalpy_of_reaction_abs_error": 20.330648350616684 }, "005077": { "activation_energy_pred": 123.29736363873235, "activation_energy_ref": 81.32544957264327, "activation_energy_abs_error": 41.971914066089084, "enthalpy_of_reaction_pred": 76.24168485825066, "enthalpy_of_reaction_ref": 40.957990165479714, "enthalpy_of_reaction_abs_error": 35.28369469277095 }, "011645": { "activation_energy_pred": 108.29899940433097, "activation_energy_ref": 97.74408840181422, "activation_energy_abs_error": 10.554911002516747, "enthalpy_of_reaction_pred": 11.75547467020806, "enthalpy_of_reaction_ref": 13.421964370645583, "enthalpy_of_reaction_abs_error": 1.6664897004375234 }, "007720": { "activation_energy_pred": 130.8866260216164, "activation_energy_ref": 101.67039244691841, "activation_energy_abs_error": 29.21623357469798, "enthalpy_of_reaction_pred": 54.67872126298607, "enthalpy_of_reaction_ref": 57.21694151905831, "enthalpy_of_reaction_abs_error": 2.5382202560722362 }, "010797": { "activation_energy_pred": 84.08992800494889, "activation_energy_ref": 85.19624344148906, "activation_energy_abs_error": 1.1063154365401715, "enthalpy_of_reaction_pred": 37.653551050956594, "enthalpy_of_reaction_ref": 40.02903389648418, "enthalpy_of_reaction_abs_error": 2.3754828455275856 }, "002252": { "activation_energy_pred": 99.06577217296581, "activation_energy_ref": 87.24753092348692, "activation_energy_abs_error": 11.818241249478888, "enthalpy_of_reaction_pred": 18.17369359935401, "enthalpy_of_reaction_ref": 18.380831138725625, "enthalpy_of_reaction_abs_error": 0.20713753937161528 }, "003380": { "activation_energy_pred": 82.26580262510106, "activation_energy_ref": 63.9221120569855, "activation_energy_abs_error": 18.343690568115562, "enthalpy_of_reaction_pred": 70.3864675895893, "enthalpy_of_reaction_ref": 44.95217655153829, "enthalpy_of_reaction_abs_error": 25.434291038051015 }, "008768": { "activation_energy_pred": 99.33601296995766, "activation_energy_ref": 69.594195211248, "activation_energy_abs_error": 29.741817758709658, "enthalpy_of_reaction_pred": 101.7681801431172, "enthalpy_of_reaction_ref": 67.011205981893, "enthalpy_of_reaction_abs_error": 34.75697416122421 }, "000161": { "activation_energy_pred": 92.35479238038533, "activation_energy_ref": 55.80526237236336, "activation_energy_abs_error": 36.549530008021975, "enthalpy_of_reaction_pred": 106.38479375879979, "enthalpy_of_reaction_ref": 27.11064924893435, "enthalpy_of_reaction_abs_error": 79.27414450986544 }, "005413": { "activation_energy_pred": 105.07862990655121, "activation_energy_ref": 93.2599357337167, "activation_energy_abs_error": 11.818694172834512, "enthalpy_of_reaction_pred": 30.829970926279202, "enthalpy_of_reaction_ref": 32.13250340768718, "enthalpy_of_reaction_abs_error": 1.3025324814079795 }, "007344": { "activation_energy_pred": 83.95480760643841, "activation_energy_ref": 91.55667440593243, "activation_energy_abs_error": 7.601866799494019, "enthalpy_of_reaction_pred": 19.074496256100247, "enthalpy_of_reaction_ref": 16.18212292410317, "enthalpy_of_reaction_abs_error": 2.892373331997078 }, "011221": { "activation_energy_pred": 68.01060058246367, "activation_energy_ref": 54.83449772140011, "activation_energy_abs_error": 13.176102861063555, "enthalpy_of_reaction_pred": -3.8734514238894917, "enthalpy_of_reaction_ref": -2.967415324295871, "enthalpy_of_reaction_abs_error": 0.9060360995936207 }, "006296": { "activation_energy_pred": 124.20942632868537, "activation_energy_ref": 96.06428557357867, "activation_energy_abs_error": 28.145140755106695, "enthalpy_of_reaction_pred": 90.62074726616265, "enthalpy_of_reaction_ref": 75.68554786403547, "enthalpy_of_reaction_abs_error": 14.935199402127182 }, "002636": { "activation_energy_pred": 143.02494182094233, "activation_energy_ref": 110.5321965025214, "activation_energy_abs_error": 32.49274531842093, "enthalpy_of_reaction_pred": 44.826192205102416, "enthalpy_of_reaction_ref": 47.91090796084609, "enthalpy_of_reaction_abs_error": 3.084715755743673 }, "008902": { "activation_energy_pred": 102.60142260059365, "activation_energy_ref": 89.77141259040218, "activation_energy_abs_error": 12.830010010191472, "enthalpy_of_reaction_pred": 90.17034593783319, "enthalpy_of_reaction_ref": 77.86765374740935, "enthalpy_of_reaction_abs_error": 12.30269219042384 }, "007176": { "activation_energy_pred": 110.46092578046955, "activation_energy_ref": 73.50891154140118, "activation_energy_abs_error": 36.952014239068376, "enthalpy_of_reaction_pred": 38.10395237931516, "enthalpy_of_reaction_ref": 39.11557403617189, "enthalpy_of_reaction_abs_error": 1.0116216568567324 }, "011013": { "activation_energy_pred": 141.76381810155, "activation_energy_ref": 175.2368142255291, "activation_energy_abs_error": 33.4729961239791, "enthalpy_of_reaction_pred": 34.52326181886019, "enthalpy_of_reaction_ref": 36.37622884163284, "enthalpy_of_reaction_abs_error": 1.8529670227726456 }, "006898": { "activation_energy_pred": 120.48235533648403, "activation_energy_ref": 117.91266466202796, "activation_energy_abs_error": 2.5696906744560692, "enthalpy_of_reaction_pred": 4.076132021669764, "enthalpy_of_reaction_ref": 4.6642817032989115, "enthalpy_of_reaction_abs_error": 0.5881496816291474 }, "002404": { "activation_energy_pred": 104.718308843876, "activation_energy_ref": 97.85163254031795, "activation_energy_abs_error": 6.866676303558052, "enthalpy_of_reaction_pred": 8.625185438111657, "enthalpy_of_reaction_ref": 10.45256724601495, "enthalpy_of_reaction_abs_error": 1.8273818079032935 }, "001281": { "activation_energy_pred": 95.0797204169503, "activation_energy_ref": 74.74869068627595, "activation_energy_abs_error": 20.331029730674345, "enthalpy_of_reaction_pred": 9.841269024676876, "enthalpy_of_reaction_ref": 12.691333028371446, "enthalpy_of_reaction_abs_error": 2.8500640036945697 }, "000353": { "activation_energy_pred": 67.05349775968352, "activation_energy_ref": 56.778712199040456, "activation_energy_abs_error": 10.274785560643068, "enthalpy_of_reaction_pred": 24.06269096766482, "enthalpy_of_reaction_ref": 25.949578426225344, "enthalpy_of_reaction_abs_error": 1.8868874585605226 }, "005621": { "activation_energy_pred": 105.6416315670067, "activation_energy_ref": 88.2778790401062, "activation_energy_abs_error": 17.363752526900498, "enthalpy_of_reaction_pred": 54.340920266724424, "enthalpy_of_reaction_ref": 18.89503221225459, "enthalpy_of_reaction_abs_error": 35.44588805446983 }, "001047": { "activation_energy_pred": 118.74831022229046, "activation_energy_ref": 76.5192754950258, "activation_energy_abs_error": 42.22903472726466, "enthalpy_of_reaction_pred": 75.93766396160936, "enthalpy_of_reaction_ref": 60.181047295744065, "enthalpy_of_reaction_abs_error": 15.756616665865295 }, "000195": { "activation_energy_pred": 166.0179296337592, "activation_energy_ref": 142.9793813416909, "activation_energy_abs_error": 23.0385482920683, "enthalpy_of_reaction_pred": 115.16761966183549, "enthalpy_of_reaction_ref": 100.1203238091839, "enthalpy_of_reaction_abs_error": 15.047295852651587 }, "004535": { "activation_energy_pred": 129.13006084100925, "activation_energy_ref": 111.75819259058335, "activation_energy_abs_error": 17.371868250425905, "enthalpy_of_reaction_pred": 65.17307221377268, "enthalpy_of_reaction_ref": 70.40882176838932, "enthalpy_of_reaction_abs_error": 5.235749554616632 }, "010307": { "activation_energy_pred": 91.90439105202677, "activation_energy_ref": 76.06109288049629, "activation_energy_abs_error": 15.843298171530478, "enthalpy_of_reaction_pred": 72.50335383287165, "enthalpy_of_reaction_ref": 69.23384201040608, "enthalpy_of_reaction_abs_error": 3.2695118224655744 }, "006262": { "activation_energy_pred": 108.17513903905638, "activation_energy_ref": 74.5205800194235, "activation_energy_abs_error": 33.65455901963287, "enthalpy_of_reaction_pred": 85.4298719568178, "enthalpy_of_reaction_ref": 66.89689923683181, "enthalpy_of_reaction_abs_error": 18.53297271998599 }, "003710": { "activation_energy_pred": 88.16606002661865, "activation_energy_ref": 68.22553510050057, "activation_energy_abs_error": 19.940524926118087, "enthalpy_of_reaction_pred": 15.67396622695378, "enthalpy_of_reaction_ref": 15.502306418755325, "enthalpy_of_reaction_abs_error": 0.17165980819845572 }, "010135": { "activation_energy_pred": 128.04909765295452, "activation_energy_ref": 106.46655793703394, "activation_energy_abs_error": 21.582539715920575, "enthalpy_of_reaction_pred": 55.91732491599396, "enthalpy_of_reaction_ref": 56.14153728255769, "enthalpy_of_reaction_abs_error": 0.22421236656373367 }, "007182": { "activation_energy_pred": 126.60781340219546, "activation_energy_ref": 104.34353589636157, "activation_energy_abs_error": 22.26427750583389, "enthalpy_of_reaction_pred": 104.07648695094394, "enthalpy_of_reaction_ref": 102.89592229542905, "enthalpy_of_reaction_abs_error": 1.1805646555148996 }, "006050": { "activation_energy_pred": 81.30869980232092, "activation_energy_ref": 68.69539936824003, "activation_energy_abs_error": 12.613300434080884, "enthalpy_of_reaction_pred": 1.1710434537380934, "enthalpy_of_reaction_ref": 0.7535238910350017, "enthalpy_of_reaction_abs_error": 0.41751956270309165 }, "009824": { "activation_energy_pred": 111.31668830435956, "activation_energy_ref": 105.24730299471412, "activation_energy_abs_error": 6.06938530964544, "enthalpy_of_reaction_pred": 72.24437306905747, "enthalpy_of_reaction_ref": 65.7576909060881, "enthalpy_of_reaction_abs_error": 6.486682162969373 }, "003522": { "activation_energy_pred": 78.25723080267198, "activation_energy_ref": 68.60719714182778, "activation_energy_abs_error": 9.650033660844201, "enthalpy_of_reaction_pred": 27.42944089716184, "enthalpy_of_reaction_ref": 28.89123555435799, "enthalpy_of_reaction_abs_error": 1.461794657196151 }, "010909": { "activation_energy_pred": 102.64646273342078, "activation_energy_ref": 116.96186447521904, "activation_energy_abs_error": 14.315401741798269, "enthalpy_of_reaction_pred": 21.303982831450412, "enthalpy_of_reaction_ref": 22.627927804423962, "enthalpy_of_reaction_abs_error": 1.3239449729735497 }, "009018": { "activation_energy_pred": 113.45609461408458, "activation_energy_ref": 112.65730789859663, "activation_energy_abs_error": 0.7987867154879496, "enthalpy_of_reaction_pred": 68.55108217650559, "enthalpy_of_reaction_ref": 63.51489820732968, "enthalpy_of_reaction_abs_error": 5.036183969175909 }, "001275": { "activation_energy_pred": 123.72524490067735, "activation_energy_ref": 111.08521436940646, "activation_energy_abs_error": 12.640030531270895, "enthalpy_of_reaction_pred": 83.76338704189402, "enthalpy_of_reaction_ref": 88.6163734512811, "enthalpy_of_reaction_abs_error": 4.852986409387086 }, "004707": { "activation_energy_pred": 76.48940558885806, "activation_energy_ref": 70.80107510241214, "activation_energy_abs_error": 5.6883304864459205, "enthalpy_of_reaction_pred": 13.91740104634664, "enthalpy_of_reaction_ref": 16.304264940466965, "enthalpy_of_reaction_abs_error": 2.3868638941203244 }, "006434": { "activation_energy_pred": 92.8614938747778, "activation_energy_ref": 64.71960064067389, "activation_energy_abs_error": 28.141893234103918, "enthalpy_of_reaction_pred": -8.399984773917822, "enthalpy_of_reaction_ref": -7.487711971974932, "enthalpy_of_reaction_abs_error": 0.9122728019428905 }, "011483": { "activation_energy_pred": 100.86737748637097, "activation_energy_ref": 84.89175175948185, "activation_energy_abs_error": 15.97562572688912, "enthalpy_of_reaction_pred": 25.60531551731401, "enthalpy_of_reaction_ref": 26.717845087085152, "enthalpy_of_reaction_abs_error": 1.1125295697711408 }, "010551": { "activation_energy_pred": 88.59394128856366, "activation_energy_ref": 80.4274095648143, "activation_energy_abs_error": 8.166531723749358, "enthalpy_of_reaction_pred": 40.71628008381231, "enthalpy_of_reaction_ref": 38.36745049143792, "enthalpy_of_reaction_abs_error": 2.3488295923743863 }, "002094": { "activation_energy_pred": 113.64751517862896, "activation_energy_ref": 83.08070520404726, "activation_energy_abs_error": 30.5668099745817, "enthalpy_of_reaction_pred": 79.33819399075583, "enthalpy_of_reaction_ref": 53.728775616851635, "enthalpy_of_reaction_abs_error": 25.60941837390419 }, "003146": { "activation_energy_pred": 104.62822857819265, "activation_energy_ref": 107.73660713384743, "activation_energy_abs_error": 3.108378555654781, "enthalpy_of_reaction_pred": 36.26856696623145, "enthalpy_of_reaction_ref": 36.05634466648917, "enthalpy_of_reaction_abs_error": 0.21222229974227957 }, "001611": { "activation_energy_pred": 79.40575418999651, "activation_energy_ref": 60.907186674303375, "activation_energy_abs_error": 18.49856751569314, "enthalpy_of_reaction_pred": 21.619263761327602, "enthalpy_of_reaction_ref": 20.23341568224714, "enthalpy_of_reaction_abs_error": 1.3858480790804606 }, "004363": { "activation_energy_pred": 112.66789228943526, "activation_energy_ref": 110.56733508646721, "activation_energy_abs_error": 2.100557202968048, "enthalpy_of_reaction_pred": 39.32003596590948, "enthalpy_of_reaction_ref": 35.6769674498064, "enthalpy_of_reaction_abs_error": 3.643068516103085 }, "001423": { "activation_energy_pred": 92.79393367553712, "activation_energy_ref": 57.93708793137921, "activation_energy_abs_error": 34.85684574415791, "enthalpy_of_reaction_pred": 21.59674369491404, "enthalpy_of_reaction_ref": 20.398701357946265, "enthalpy_of_reaction_abs_error": 1.1980423369677737 }, "004151": { "activation_energy_pred": 100.65343685541302, "activation_energy_ref": 80.09027402536594, "activation_energy_abs_error": 20.563162830047077, "enthalpy_of_reaction_pred": 80.48671737805125, "enthalpy_of_reaction_ref": 69.15690188432927, "enthalpy_of_reaction_abs_error": 11.32981549372198 }, "005083": { "activation_energy_pred": 97.34298709194991, "activation_energy_ref": 62.06133368323208, "activation_energy_abs_error": 35.28165340871783, "enthalpy_of_reaction_pred": 21.653043860918842, "enthalpy_of_reaction_ref": 21.577275678224396, "enthalpy_of_reaction_abs_error": 0.0757681826944463 }, "006606": { "activation_energy_pred": 88.81914195272839, "activation_energy_ref": 62.01257638720563, "activation_energy_abs_error": 26.80656556552276, "enthalpy_of_reaction_pred": 19.727578182180878, "enthalpy_of_reaction_ref": 20.14823811413953, "enthalpy_of_reaction_abs_error": 0.42065993195865303 }, "010763": { "activation_energy_pred": 90.21538607066032, "activation_energy_ref": 75.58655780888512, "activation_energy_abs_error": 14.628828261775197, "enthalpy_of_reaction_pred": -4.098652088083327, "enthalpy_of_reaction_ref": -3.1194277945614886, "enthalpy_of_reaction_abs_error": 0.9792242935218383 }, "003374": { "activation_energy_pred": 88.74032172028092, "activation_energy_ref": 75.93979160129675, "activation_energy_abs_error": 12.80053011898417, "enthalpy_of_reaction_pred": 43.49750828644028, "enthalpy_of_reaction_ref": 19.306214745447505, "enthalpy_of_reaction_abs_error": 24.191293540992774 }, "007149": { "activation_energy_pred": 104.1102670505934, "activation_energy_ref": 78.58650127783767, "activation_energy_abs_error": 25.523765772755723, "enthalpy_of_reaction_pred": 56.9982881040487, "enthalpy_of_reaction_ref": 56.9990148912766, "enthalpy_of_reaction_abs_error": 0.0007267872279044241 }, "008101": { "activation_energy_pred": 91.43146965722553, "activation_energy_ref": 92.1222401400737, "activation_energy_abs_error": 0.6907704828481656, "enthalpy_of_reaction_pred": 76.47814555565128, "enthalpy_of_reaction_ref": 74.14623059672886, "enthalpy_of_reaction_abs_error": 2.3319149589224253 }, "007975": { "activation_energy_pred": 122.59924157979549, "activation_energy_ref": 114.64792092706193, "activation_energy_abs_error": 7.951320652733557, "enthalpy_of_reaction_pred": 5.584976471669506, "enthalpy_of_reaction_ref": 7.418706640164601, "enthalpy_of_reaction_abs_error": 1.8337301684950944 }, "011810": { "activation_energy_pred": 84.33764873552718, "activation_energy_ref": 60.99835946777603, "activation_energy_abs_error": 23.339289267751155, "enthalpy_of_reaction_pred": 45.73825489502633, "enthalpy_of_reaction_ref": 9.251701970148133, "enthalpy_of_reaction_abs_error": 36.4865529248782 }, "008333": { "activation_energy_pred": 128.02657758654095, "activation_energy_ref": 111.13539134286111, "activation_energy_abs_error": 16.89118624367984, "enthalpy_of_reaction_pred": 39.50019649724709, "enthalpy_of_reaction_ref": 41.31711156538222, "enthalpy_of_reaction_abs_error": 1.8169150681351312 }, "002609": { "activation_energy_pred": 92.94031410725438, "activation_energy_ref": 69.63400522660231, "activation_energy_abs_error": 23.306308880652068, "enthalpy_of_reaction_pred": -14.187641843338497, "enthalpy_of_reaction_ref": -11.437930778833106, "enthalpy_of_reaction_abs_error": 2.749711064505391 }, "000962": { "activation_energy_pred": 89.43844377924688, "activation_energy_ref": 64.75883234327193, "activation_energy_abs_error": 24.679611435974948, "enthalpy_of_reaction_pred": 12.9602982235956, "enthalpy_of_reaction_ref": 14.394693753682077, "enthalpy_of_reaction_abs_error": 1.4343955300864764 }, "009685": { "activation_energy_pred": 141.92145856647403, "activation_energy_ref": 129.21370243426645, "activation_energy_abs_error": 12.707756132207578, "enthalpy_of_reaction_pred": 117.01426510812598, "enthalpy_of_reaction_ref": 74.49777187063592, "enthalpy_of_reaction_abs_error": 42.51649323749007 }, "008757": { "activation_energy_pred": 133.43139352687285, "activation_energy_ref": 100.27568711710046, "activation_energy_abs_error": 33.15570640977239, "enthalpy_of_reaction_pred": 84.58536946613458, "enthalpy_of_reaction_ref": 85.43520550380345, "enthalpy_of_reaction_abs_error": 0.8498360376688652 }, "005874": { "activation_energy_pred": 96.81376553114387, "activation_energy_ref": 79.14970632141922, "activation_energy_abs_error": 17.664059209724655, "enthalpy_of_reaction_pred": 8.7828259030357, "enthalpy_of_reaction_ref": 9.535869813349564, "enthalpy_of_reaction_abs_error": 0.7530439103138633 }, "005048": { "activation_energy_pred": 101.22769854907528, "activation_energy_ref": 51.46493430575356, "activation_energy_abs_error": 49.762764243321726, "enthalpy_of_reaction_pred": 18.331334064278053, "enthalpy_of_reaction_ref": 17.78672464324336, "enthalpy_of_reaction_abs_error": 0.5446094210346928 }, "000708": { "activation_energy_pred": 105.79927203193074, "activation_energy_ref": 87.08832198660821, "activation_energy_abs_error": 18.710950045322534, "enthalpy_of_reaction_pred": 75.13820160378236, "enthalpy_of_reaction_ref": 77.92945370188681, "enthalpy_of_reaction_abs_error": 2.791252098104451 }, "002863": { "activation_energy_pred": 68.7875428739062, "activation_energy_ref": 66.2143925356504, "activation_energy_abs_error": 2.5731503382558003, "enthalpy_of_reaction_pred": 7.927063379145693, "enthalpy_of_reaction_ref": 10.893739836319583, "enthalpy_of_reaction_abs_error": 2.9666764571738895 }, "011448": { "activation_energy_pred": 69.67708549741656, "activation_energy_ref": 82.78041331729037, "activation_energy_abs_error": 13.103327819873812, "enthalpy_of_reaction_pred": 43.9141295151785, "enthalpy_of_reaction_ref": 73.15137033586507, "enthalpy_of_reaction_abs_error": 29.237240820686566 }, "008565": { "activation_energy_pred": 96.56604480053647, "activation_energy_ref": 62.149558437260566, "activation_energy_abs_error": 34.41648636327591, "enthalpy_of_reaction_pred": 21.41658316354733, "enthalpy_of_reaction_ref": 21.69975617318414, "enthalpy_of_reaction_abs_error": 0.2831730096368119 }, "006639": { "activation_energy_pred": 77.22130774744437, "activation_energy_ref": 71.53622488916153, "activation_energy_abs_error": 5.68508285828284, "enthalpy_of_reaction_pred": -10.314190419449005, "enthalpy_of_reaction_ref": -8.736971529666334, "enthalpy_of_reaction_abs_error": 1.5772188897826709 }, "002299": { "activation_energy_pred": 132.14774974103784, "activation_energy_ref": 120.61726628971519, "activation_energy_abs_error": 11.530483451322652, "enthalpy_of_reaction_pred": 46.47015705361264, "enthalpy_of_reaction_ref": 48.39104851160664, "enthalpy_of_reaction_abs_error": 1.9208914579940028 }, "009671": { "activation_energy_pred": 58.91249374957988, "activation_energy_ref": 50.36278593025054, "activation_energy_abs_error": 8.549707819329342, "enthalpy_of_reaction_pred": 12.588717127684504, "enthalpy_of_reaction_ref": 12.295785520691425, "enthalpy_of_reaction_abs_error": 0.2929316069930792 }, "004952": { "activation_energy_pred": 111.2266080386762, "activation_energy_ref": 94.95360752483248, "activation_energy_abs_error": 16.273000513843726, "enthalpy_of_reaction_pred": 124.01800576411188, "enthalpy_of_reaction_ref": 91.73754051377182, "enthalpy_of_reaction_abs_error": 32.28046525034006 }, "005880": { "activation_energy_pred": 142.39437996124616, "activation_energy_ref": 121.75066325537045, "activation_energy_abs_error": 20.643716705875704, "enthalpy_of_reaction_pred": 60.229917635035235, "enthalpy_of_reaction_ref": 56.17900587193435, "enthalpy_of_reaction_abs_error": 4.050911763100885 }, "002897": { "activation_energy_pred": 90.55318706692196, "activation_energy_ref": 82.15269082674058, "activation_energy_abs_error": 8.400496240181383, "enthalpy_of_reaction_pred": 73.07761552653392, "enthalpy_of_reaction_ref": 61.69766346743563, "enthalpy_of_reaction_abs_error": 11.379952059098287 }, "003945": { "activation_energy_pred": 88.99930248406599, "activation_energy_ref": 86.18312830824289, "activation_energy_abs_error": 2.8161741758231074, "enthalpy_of_reaction_pred": 28.420323819562327, "enthalpy_of_reaction_ref": 28.74903620238183, "enthalpy_of_reaction_abs_error": 0.32871238281950355 }, "009443": { "activation_energy_pred": 100.43949622445507, "activation_energy_ref": 93.34673284096061, "activation_energy_abs_error": 7.092763383494457, "enthalpy_of_reaction_pred": 48.01278160326183, "enthalpy_of_reaction_ref": 48.437864669947885, "enthalpy_of_reaction_abs_error": 0.42508306668605655 }, "003179": { "activation_energy_pred": 151.28980619637878, "activation_energy_ref": 148.52819446867215, "activation_energy_abs_error": 2.7616117277066223, "enthalpy_of_reaction_pred": 120.77511619994766, "enthalpy_of_reaction_ref": 101.80090123508126, "enthalpy_of_reaction_abs_error": 18.974214964866405 }, "008591": { "activation_energy_pred": 62.110343180946074, "activation_energy_ref": 129.44931177640683, "activation_energy_abs_error": 67.33896859546076, "enthalpy_of_reaction_pred": 64.01328879327048, "enthalpy_of_reaction_ref": 70.34581272859941, "enthalpy_of_reaction_abs_error": 6.332523935328936 }, "000398": { "activation_energy_pred": 80.12639631537604, "activation_energy_ref": 96.3191384342208, "activation_energy_abs_error": 16.192742118844762, "enthalpy_of_reaction_pred": 78.00951007209369, "enthalpy_of_reaction_ref": 77.21916270197835, "enthalpy_of_reaction_abs_error": 0.7903473701153416 }, "004738": { "activation_energy_pred": 92.82771377512836, "activation_energy_ref": 74.34643290625536, "activation_energy_abs_error": 18.481280868873, "enthalpy_of_reaction_pred": 11.395153607503744, "enthalpy_of_reaction_ref": 14.816423151933122, "enthalpy_of_reaction_abs_error": 3.4212695444293786 }, "010936": { "activation_energy_pred": 137.5750857477833, "activation_energy_ref": 93.32761858936283, "activation_energy_abs_error": 44.24746715842048, "enthalpy_of_reaction_pred": 91.52154992290889, "enthalpy_of_reaction_ref": 73.29912571917521, "enthalpy_of_reaction_abs_error": 18.22242420373368 }, "007981": { "activation_energy_pred": 163.675842726283, "activation_energy_ref": 139.01677098017535, "activation_energy_abs_error": 24.659071746107657, "enthalpy_of_reaction_pred": 132.9809921985143, "enthalpy_of_reaction_ref": 102.12272711264086, "enthalpy_of_reaction_abs_error": 30.858265085873427 }, "006853": { "activation_energy_pred": 118.63570989022264, "activation_energy_ref": 80.06955247101723, "activation_energy_abs_error": 38.56615741920541, "enthalpy_of_reaction_pred": 84.60788953257725, "enthalpy_of_reaction_ref": 71.38172974059125, "enthalpy_of_reaction_abs_error": 13.226159791985992 }, "009027": { "activation_energy_pred": 82.96392468403792, "activation_energy_ref": 53.15470907490817, "activation_energy_abs_error": 29.80921560912975, "enthalpy_of_reaction_pred": -32.49645584123209, "enthalpy_of_reaction_ref": -33.58603680727538, "enthalpy_of_reaction_abs_error": 1.089580966043286 }, "010338": { "activation_energy_pred": 77.2663478802715, "activation_energy_ref": 79.54031206673244, "activation_energy_abs_error": 2.273964186460944, "enthalpy_of_reaction_pred": 4.301332685834495, "enthalpy_of_reaction_ref": 10.102847443777137, "enthalpy_of_reaction_abs_error": 5.801514757942641 }, "009215": { "activation_energy_pred": 119.73919314469094, "activation_energy_ref": 75.74261915837997, "activation_energy_abs_error": 43.99657398631098, "enthalpy_of_reaction_pred": 95.21484081543167, "enthalpy_of_reaction_ref": 68.26066395809175, "enthalpy_of_reaction_abs_error": 26.954176857339917 }, "001078": { "activation_energy_pred": 58.889973683137214, "activation_energy_ref": 53.6033967184776, "activation_energy_abs_error": 5.286576964659616, "enthalpy_of_reaction_pred": 34.500741752417525, "enthalpy_of_reaction_ref": 37.900132782553555, "enthalpy_of_reaction_abs_error": 3.39939103013603 }, "001844": { "activation_energy_pred": 104.48184814650449, "activation_energy_ref": 90.95962388711632, "activation_energy_abs_error": 13.522224259388167, "enthalpy_of_reaction_pred": 54.003119270462776, "enthalpy_of_reaction_ref": 48.405919167853426, "enthalpy_of_reaction_abs_error": 5.597200102609349 }, "000996": { "activation_energy_pred": 95.03468028412317, "activation_energy_ref": 72.29974124074215, "activation_energy_abs_error": 22.73493904338102, "enthalpy_of_reaction_pred": 82.1194221933838, "enthalpy_of_reaction_ref": 67.55221438466106, "enthalpy_of_reaction_abs_error": 14.567207808722742 }, "001424": { "activation_energy_pred": 77.67170907580294, "activation_energy_ref": 51.98972529152525, "activation_energy_abs_error": 25.68198378427769, "enthalpy_of_reaction_pred": 30.9538312915829, "enthalpy_of_reaction_ref": 27.805809489946114, "enthalpy_of_reaction_abs_error": 3.148021801636787 }, "004156": { "activation_energy_pred": 92.53495291172294, "activation_energy_ref": 73.18551350160851, "activation_energy_abs_error": 19.349439410114428, "enthalpy_of_reaction_pred": 5.5624564052559435, "enthalpy_of_reaction_ref": 4.830395691387821, "enthalpy_of_reaction_abs_error": 0.7320607138681225 }, "005084": { "activation_energy_pred": 95.5076016788953, "activation_energy_ref": 72.25777936997474, "activation_energy_abs_error": 23.249822308920557, "enthalpy_of_reaction_pred": 7.791942980635213, "enthalpy_of_reaction_ref": 8.355613265681313, "enthalpy_of_reaction_abs_error": 0.5636702850461006 }, "006601": { "activation_energy_pred": 113.5011347468826, "activation_energy_ref": 86.49871454559616, "activation_energy_abs_error": 27.00242020128644, "enthalpy_of_reaction_pred": 86.99501657288056, "enthalpy_of_reaction_ref": 65.60359585747938, "enthalpy_of_reaction_abs_error": 21.391420715401182 }, "010764": { "activation_energy_pred": 107.6684375446348, "activation_energy_ref": 102.54692632541992, "activation_energy_abs_error": 5.121511219214881, "enthalpy_of_reaction_pred": 85.44113199002459, "enthalpy_of_reaction_ref": 90.04942820538417, "enthalpy_of_reaction_abs_error": 4.608296215359587 }, "009649": { "activation_energy_pred": 83.70708687586011, "activation_energy_ref": 98.7381075489975, "activation_energy_abs_error": 15.031020673137391, "enthalpy_of_reaction_pred": 10.246630220208317, "enthalpy_of_reaction_ref": 14.721654478373239, "enthalpy_of_reaction_abs_error": 4.475024258164922 }, "003373": { "activation_energy_pred": 113.59121501256595, "activation_energy_ref": 72.64796123263659, "activation_energy_abs_error": 40.943253779929364, "enthalpy_of_reaction_pred": 102.51134233488119, "enthalpy_of_reaction_ref": 62.251847121398896, "enthalpy_of_reaction_abs_error": 40.259495213482296 }, "011484": { "activation_energy_pred": 98.07488925053622, "activation_energy_ref": 59.86407589406008, "activation_energy_abs_error": 38.21081335647614, "enthalpy_of_reaction_pred": 20.29057984263636, "enthalpy_of_reaction_ref": 20.230726741516264, "enthalpy_of_reaction_abs_error": 0.05985310112009756 }, "006433": { "activation_energy_pred": 147.20241414150223, "activation_energy_ref": 124.5895812731469, "activation_energy_abs_error": 22.612832868355326, "enthalpy_of_reaction_pred": 79.24811372507247, "enthalpy_of_reaction_ref": 83.16315178835066, "enthalpy_of_reaction_abs_error": 3.915038063278189 }, "010556": { "activation_energy_pred": 62.89854550556629, "activation_energy_ref": 39.2851117158134, "activation_energy_abs_error": 23.61343378975289, "enthalpy_of_reaction_pred": -48.643343462958, "enthalpy_of_reaction_ref": -40.551295517216204, "enthalpy_of_reaction_abs_error": 8.092047945741797 }, "002093": { "activation_energy_pred": 97.39928725801292, "activation_energy_ref": 73.16181836821488, "activation_energy_abs_error": 24.237468889798038, "enthalpy_of_reaction_pred": 72.79611469630618, "enthalpy_of_reaction_ref": 62.003484842018224, "enthalpy_of_reaction_abs_error": 10.792629854287952 }, "003141": { "activation_energy_pred": 108.07379874013714, "activation_energy_ref": 127.19156251527602, "activation_energy_abs_error": 19.117763775138883, "enthalpy_of_reaction_pred": 79.58591472133412, "enthalpy_of_reaction_ref": 75.80122270528227, "enthalpy_of_reaction_abs_error": 3.7846920160518494 }, "001616": { "activation_energy_pred": 84.47276913406677, "activation_energy_ref": 69.16271902242443, "activation_energy_abs_error": 15.31005011164234, "enthalpy_of_reaction_pred": 3.6482507597247604, "enthalpy_of_reaction_ref": 3.614929588395171, "enthalpy_of_reaction_abs_error": 0.03332117132958956 }, "004364": { "activation_energy_pred": 145.27694846276427, "activation_energy_ref": 130.9539787248068, "activation_energy_abs_error": 14.322969737957465, "enthalpy_of_reaction_pred": 87.94085936242482, "enthalpy_of_reaction_ref": 66.8937114260043, "enthalpy_of_reaction_abs_error": 21.047147936420515 }, "007185": { "activation_energy_pred": 98.40143021362019, "activation_energy_ref": 93.40282283604029, "activation_energy_abs_error": 4.998607377579901, "enthalpy_of_reaction_pred": 19.750098248623544, "enthalpy_of_reaction_ref": 20.804900273797102, "enthalpy_of_reaction_abs_error": 1.054802025173558 }, "010132": { "activation_energy_pred": 93.93119702962576, "activation_energy_ref": 68.66789161291672, "activation_energy_abs_error": 25.263305416709045, "enthalpy_of_reaction_pred": 69.42936476680916, "enthalpy_of_reaction_ref": 52.18620157544501, "enthalpy_of_reaction_abs_error": 17.243163191364147 }, "009823": { "activation_energy_pred": 91.65667032139027, "activation_energy_ref": 74.66564483050024, "activation_energy_abs_error": 16.991025490890024, "enthalpy_of_reaction_pred": -1.283643785835011, "enthalpy_of_reaction_ref": -1.4558080586139113, "enthalpy_of_reaction_abs_error": 0.17216427277890034 }, "006057": { "activation_energy_pred": 76.66956612019567, "activation_energy_ref": 64.31000771440449, "activation_energy_abs_error": 12.359558405791176, "enthalpy_of_reaction_pred": 83.13282518216874, "enthalpy_of_reaction_ref": 53.56577332256711, "enthalpy_of_reaction_abs_error": 29.567051859601634 }, "003525": { "activation_energy_pred": 119.4013921484293, "activation_energy_ref": 97.45563730460708, "activation_energy_abs_error": 21.945754843822215, "enthalpy_of_reaction_pred": 74.36125931233983, "enthalpy_of_reaction_ref": 70.79302854873822, "enthalpy_of_reaction_abs_error": 3.568230763601605 }, "001272": { "activation_energy_pred": 57.57254979771096, "activation_energy_ref": 50.763337198324734, "activation_energy_abs_error": 6.809212599386228, "enthalpy_of_reaction_pred": 14.412842507532332, "enthalpy_of_reaction_ref": 15.007025006198091, "enthalpy_of_reaction_abs_error": 0.5941824986657593 }, "004700": { "activation_energy_pred": 80.0250560164859, "activation_energy_ref": 71.20418911907473, "activation_energy_abs_error": 8.820866897411179, "enthalpy_of_reaction_pred": 46.50393715323298, "enthalpy_of_reaction_ref": 46.54252891152282, "enthalpy_of_reaction_abs_error": 0.03859175828984007 }, "001040": { "activation_energy_pred": 121.68717888987157, "activation_energy_ref": 80.68059783111676, "activation_energy_abs_error": 41.00658105875482, "enthalpy_of_reaction_pred": 66.92963739440893, "enthalpy_of_reaction_ref": 51.44687489751959, "enthalpy_of_reaction_abs_error": 15.482762496889336 }, "000192": { "activation_energy_pred": 119.79549331072485, "activation_energy_ref": 95.44606916094199, "activation_energy_abs_error": 24.349424149782863, "enthalpy_of_reaction_pred": 22.148485322133638, "enthalpy_of_reaction_ref": 21.830321876477683, "enthalpy_of_reaction_abs_error": 0.318163445655955 }, "004532": { "activation_energy_pred": 92.15211178260506, "activation_energy_ref": 71.4954030776571, "activation_energy_abs_error": 20.65670870494796, "enthalpy_of_reaction_pred": 64.04706889289082, "enthalpy_of_reaction_ref": 25.238953277555993, "enthalpy_of_reaction_abs_error": 38.80811561533483 }, "010300": { "activation_energy_pred": 115.49416062491946, "activation_energy_ref": 113.89867156764376, "activation_energy_abs_error": 1.5954890572756995, "enthalpy_of_reaction_pred": 94.404118424427, "enthalpy_of_reaction_ref": 97.97067371872254, "enthalpy_of_reaction_abs_error": 3.56655529429554 }, "006265": { "activation_energy_pred": 76.81594655194203, "activation_energy_ref": 79.69993798364885, "activation_energy_abs_error": 2.883991431706818, "enthalpy_of_reaction_pred": -2.601067671290366, "enthalpy_of_reaction_ref": -1.1098468496929854, "enthalpy_of_reaction_abs_error": 1.4912208215973806 }, "003717": { "activation_energy_pred": 133.43139352687285, "activation_energy_ref": 111.28567966815899, "activation_energy_abs_error": 22.14571385871386, "enthalpy_of_reaction_pred": 51.12055076894467, "enthalpy_of_reaction_ref": 53.0412580644479, "enthalpy_of_reaction_abs_error": 1.9207072955032345 }, "007171": { "activation_energy_pred": 73.392896456382, "activation_energy_ref": 51.28036997097661, "activation_energy_abs_error": 22.112526485405397, "enthalpy_of_reaction_pred": 34.92862301436253, "enthalpy_of_reaction_ref": 34.360149157902924, "enthalpy_of_reaction_abs_error": 0.5684738564596046 }, "008905": { "activation_energy_pred": 95.77784247591626, "activation_energy_ref": 82.24545799620682, "activation_energy_abs_error": 13.532384479709435, "enthalpy_of_reaction_pred": 7.589262382884044, "enthalpy_of_reaction_ref": 6.704450596327661, "enthalpy_of_reaction_abs_error": 0.8848117865563836 }, "011014": { "activation_energy_pred": 108.41159973642789, "activation_energy_ref": 90.0215443209454, "activation_energy_abs_error": 18.390055415482493, "enthalpy_of_reaction_pred": 96.4309244020551, "enthalpy_of_reaction_ref": 64.19023460900644, "enthalpy_of_reaction_abs_error": 32.24068979304866 }, "008139": { "activation_energy_pred": 107.55583721256698, "activation_energy_ref": 85.13620911029284, "activation_energy_abs_error": 22.419628102274146, "enthalpy_of_reaction_pred": 98.70545111026149, "enthalpy_of_reaction_ref": 77.1820824155293, "enthalpy_of_reaction_abs_error": 21.5233686947322 }, "002403": { "activation_energy_pred": 95.46256154603907, "activation_energy_ref": 83.21576751454268, "activation_energy_abs_error": 12.246794031496393, "enthalpy_of_reaction_pred": 6.305618597049033, "enthalpy_of_reaction_ref": 6.389265463018091, "enthalpy_of_reaction_abs_error": 0.08364686596905813 }, "011828": { "activation_energy_pred": 115.61802099019405, "activation_energy_ref": 81.84442053371458, "activation_energy_abs_error": 33.77360045647947, "enthalpy_of_reaction_pred": 37.38331025393563, "enthalpy_of_reaction_ref": 36.184663321153494, "enthalpy_of_reaction_abs_error": 1.1986469327821396 }, "001286": { "activation_energy_pred": 123.83784523277427, "activation_energy_ref": 96.46417456812924, "activation_energy_abs_error": 27.373670664645033, "enthalpy_of_reaction_pred": 48.84602406070917, "enthalpy_of_reaction_ref": 49.471907311235555, "enthalpy_of_reaction_abs_error": 0.6258832505263854 }, "000354": { "activation_energy_pred": 107.16173605021322, "activation_energy_ref": 86.27769166073995, "activation_energy_abs_error": 20.884044389473274, "enthalpy_of_reaction_pred": 88.32370049151359, "enthalpy_of_reaction_ref": 80.32776777833351, "enthalpy_of_reaction_abs_error": 7.995932713180082 }, "005626": { "activation_energy_pred": 91.98321128447424, "activation_energy_ref": 62.100785327958874, "activation_energy_abs_error": 29.882425956515362, "enthalpy_of_reaction_pred": 66.56931633170461, "enthalpy_of_reaction_ref": 55.71520811453229, "enthalpy_of_reaction_abs_error": 10.854108217172325 }, "000166": { "activation_energy_pred": 128.94990030967165, "activation_energy_ref": 101.22715064417571, "activation_energy_abs_error": 27.72274966549594, "enthalpy_of_reaction_pred": 102.24110153788934, "enthalpy_of_reaction_ref": 55.162731411808636, "enthalpy_of_reaction_abs_error": 47.0783701260807 }, "001888": { "activation_energy_pred": 127.0807347969967, "activation_energy_ref": 109.33744078420568, "activation_energy_abs_error": 17.74329401279101, "enthalpy_of_reaction_pred": 55.534483786905184, "enthalpy_of_reaction_ref": 59.73903603904182, "enthalpy_of_reaction_abs_error": 4.2045522521366365 }, "005414": { "activation_energy_pred": 105.06736987334443, "activation_energy_ref": 71.9485791080806, "activation_energy_abs_error": 33.11879076526384, "enthalpy_of_reaction_pred": -5.866477301897248, "enthalpy_of_reaction_ref": -7.135022418515291, "enthalpy_of_reaction_abs_error": 1.2685451166180428 }, "007343": { "activation_energy_pred": 97.73708825430367, "activation_energy_ref": 92.39198323525488, "activation_energy_abs_error": 5.345105019048788, "enthalpy_of_reaction_pred": 74.40629944519605, "enthalpy_of_reaction_ref": 57.847603452100884, "enthalpy_of_reaction_abs_error": 16.55869599309517 }, "006291": { "activation_energy_pred": 110.03304451852455, "activation_energy_ref": 91.74408311559819, "activation_energy_abs_error": 18.28896140292636, "enthalpy_of_reaction_pred": 85.75641291987267, "enthalpy_of_reaction_ref": 86.32237541646464, "enthalpy_of_reaction_abs_error": 0.5659624965919647 }, "011226": { "activation_energy_pred": 110.84376690958743, "activation_energy_ref": 89.91061357664876, "activation_energy_abs_error": 20.933153332938673, "enthalpy_of_reaction_pred": 44.52217130846111, "enthalpy_of_reaction_ref": 37.56198425457114, "enthalpy_of_reaction_abs_error": 6.9601870538899675 }, "002631": { "activation_energy_pred": 91.0261084617232, "activation_energy_ref": 66.14876954251667, "activation_energy_abs_error": 24.877338919206522, "enthalpy_of_reaction_pred": -5.6525366709101945, "enthalpy_of_reaction_ref": -1.9433498323196545, "enthalpy_of_reaction_abs_error": 3.70918683859054 }, "000502": { "activation_energy_pred": 98.62663087778492, "activation_energy_ref": 82.50568848729017, "activation_energy_abs_error": 16.120942390494747, "enthalpy_of_reaction_pred": 18.500234562408878, "enthalpy_of_reaction_ref": 16.922052136651473, "enthalpy_of_reaction_abs_error": 1.5781824257574044 }, "005070": { "activation_energy_pred": 126.54025320295477, "activation_energy_ref": 102.39936289712205, "activation_energy_abs_error": 24.140890305832727, "enthalpy_of_reaction_pred": 18.770475359429838, "enthalpy_of_reaction_ref": 17.126910001592478, "enthalpy_of_reaction_abs_error": 1.6435653578373604 }, "011642": { "activation_energy_pred": 93.77355656470172, "activation_energy_ref": 87.99756912502926, "activation_energy_abs_error": 5.775987439672463, "enthalpy_of_reaction_pred": 106.45235395804048, "enthalpy_of_reaction_ref": 70.72312612942187, "enthalpy_of_reaction_abs_error": 35.729227828618605 }, "010790": { "activation_energy_pred": 89.02182255050866, "activation_energy_ref": 98.61052264113096, "activation_energy_abs_error": 9.588700090622297, "enthalpy_of_reaction_pred": 6.643419593310682, "enthalpy_of_reaction_ref": 7.989686274842825, "enthalpy_of_reaction_abs_error": 1.3462666815321427 }, "007727": { "activation_energy_pred": 92.64755324379075, "activation_energy_ref": 73.36369851257768, "activation_energy_abs_error": 19.28385473121307, "enthalpy_of_reaction_pred": 11.958155267959228, "enthalpy_of_reaction_ref": 14.48266756668454, "enthalpy_of_reaction_abs_error": 2.5245122987253126 }, "002255": { "activation_energy_pred": 84.42772900123964, "activation_energy_ref": 93.7004897252773, "activation_energy_abs_error": 9.272760724037653, "enthalpy_of_reaction_pred": 73.61809712057584, "enthalpy_of_reaction_ref": 57.68151450162986, "enthalpy_of_reaction_abs_error": 15.936582618945977 }, "003387": { "activation_energy_pred": 80.41915717881056, "activation_energy_ref": 59.74358830630081, "activation_energy_abs_error": 20.675568872509757, "enthalpy_of_reaction_pred": -0.05630016603390686, "enthalpy_of_reaction_ref": 0.8309340844280086, "enthalpy_of_reaction_abs_error": 0.8872342504619155 }, "011470": { "activation_energy_pred": 96.88132573038456, "activation_energy_ref": 58.77852357469965, "activation_energy_abs_error": 38.10280215568491, "enthalpy_of_reaction_pred": 18.556534728442784, "enthalpy_of_reaction_ref": 18.99959938315442, "enthalpy_of_reaction_abs_error": 0.4430646547116339 }, "007515": { "activation_energy_pred": 131.3145072835614, "activation_energy_ref": 117.70588454740937, "activation_energy_abs_error": 13.608622736152029, "enthalpy_of_reaction_pred": 98.8856116415991, "enthalpy_of_reaction_ref": 66.51389194073272, "enthalpy_of_reaction_abs_error": 32.37171970086638 }, "003989": { "activation_energy_pred": 120.92149663166492, "activation_energy_ref": 89.77231338017737, "activation_energy_abs_error": 31.149183251487557, "enthalpy_of_reaction_pred": 92.21967198187485, "enthalpy_of_reaction_ref": 77.90727858463652, "enthalpy_of_reaction_abs_error": 14.312393397238338 }, "002067": { "activation_energy_pred": 136.82066352278343, "activation_energy_ref": 134.0862511357991, "activation_energy_abs_error": 2.7344123869843315, "enthalpy_of_reaction_pred": 113.73759544428322, "enthalpy_of_reaction_ref": 92.89000749160186, "enthalpy_of_reaction_abs_error": 20.84758795268135 }, "000730": { "activation_energy_pred": 90.09152570535662, "activation_energy_ref": 76.22013126028469, "activation_energy_abs_error": 13.871394445071928, "enthalpy_of_reaction_pred": 3.952271656366065, "enthalpy_of_reaction_ref": 2.497370333818253, "enthalpy_of_reaction_abs_error": 1.454901322547812 }, "004390": { "activation_energy_pred": 178.13372536667157, "activation_energy_ref": 130.2632623174868, "activation_energy_abs_error": 47.870463049184764, "enthalpy_of_reaction_pred": 99.34727300319355, "enthalpy_of_reaction_ref": 74.43659647624008, "enthalpy_of_reaction_abs_error": 24.910676526953466 }, "005242": { "activation_energy_pred": 89.33710348035675, "activation_energy_ref": 95.44129783008248, "activation_energy_abs_error": 6.104194349725731, "enthalpy_of_reaction_pred": 25.94311651357566, "enthalpy_of_reaction_ref": 30.101364501198987, "enthalpy_of_reaction_abs_error": 4.1582479876233265 }, "007388": { "activation_energy_pred": 113.43357454764191, "activation_energy_ref": 70.51978545688326, "activation_energy_abs_error": 42.913789090758655, "enthalpy_of_reaction_pred": 88.39126069078338, "enthalpy_of_reaction_ref": 67.90886389929801, "enthalpy_of_reaction_abs_error": 20.48239679148537 }, "003728": { "activation_energy_pred": 103.16442426102003, "activation_energy_ref": 67.16033705425798, "activation_energy_abs_error": 36.00408720676205, "enthalpy_of_reaction_pred": 30.33452946509351, "enthalpy_of_reaction_ref": 25.70109484923887, "enthalpy_of_reaction_abs_error": 4.63343461585464 }, "009212": { "activation_energy_pred": 96.40840433561243, "activation_energy_ref": 87.03782065349515, "activation_energy_abs_error": 9.370583682117285, "enthalpy_of_reaction_pred": 68.41596177799511, "enthalpy_of_reaction_ref": 59.44098662000033, "enthalpy_of_reaction_abs_error": 8.974975157994777 }, "001843": { "activation_energy_pred": 143.2276224187226, "activation_energy_ref": 115.04936639609514, "activation_energy_abs_error": 28.178256022627465, "enthalpy_of_reaction_pred": 70.49906792168622, "enthalpy_of_reaction_ref": 43.205966092442395, "enthalpy_of_reaction_abs_error": 27.293101829243824 }, "000991": { "activation_energy_pred": 149.75844167993637, "activation_energy_ref": 113.97329266977613, "activation_energy_abs_error": 35.78514901016024, "enthalpy_of_reaction_pred": 82.49100328926579, "enthalpy_of_reaction_ref": 51.83031686936738, "enthalpy_of_reaction_abs_error": 30.66068641989841 }, "006068": { "activation_energy_pred": 116.91292480923585, "activation_energy_ref": 113.58537831253489, "activation_energy_abs_error": 3.327546496700961, "enthalpy_of_reaction_pred": 44.950052570406115, "enthalpy_of_reaction_ref": 42.53066985134501, "enthalpy_of_reaction_abs_error": 2.4193827190611046 }, "007986": { "activation_energy_pred": 169.7562606591673, "activation_energy_ref": 129.48646548143006, "activation_energy_abs_error": 40.26979517773725, "enthalpy_of_reaction_pred": 115.16761966183549, "enthalpy_of_reaction_ref": 116.82330442708917, "enthalpy_of_reaction_abs_error": 1.6556847652536817 }, "010931": { "activation_energy_pred": 122.7118419118633, "activation_energy_ref": 109.31721119728172, "activation_energy_abs_error": 13.39463071458158, "enthalpy_of_reaction_pred": 33.397258497949224, "enthalpy_of_reaction_ref": 33.93336994003039, "enthalpy_of_reaction_abs_error": 0.5361114420811646 }, "009020": { "activation_energy_pred": 43.57632851891685, "activation_energy_ref": 37.21104244046728, "activation_energy_abs_error": 6.3652860784495715, "enthalpy_of_reaction_pred": -29.79404787105159, "enthalpy_of_reaction_ref": -31.19875491174753, "enthalpy_of_reaction_abs_error": 1.4047070406959392 }, "006854": { "activation_energy_pred": 100.64217682220624, "activation_energy_ref": 92.05505703299423, "activation_energy_abs_error": 8.58711978921201, "enthalpy_of_reaction_pred": 51.79615276149707, "enthalpy_of_reaction_ref": 46.07427803336759, "enthalpy_of_reaction_abs_error": 5.721874728129478 }, "001629": { "activation_energy_pred": 114.13169660660787, "activation_energy_ref": 78.5841345632216, "activation_energy_abs_error": 35.54756204338628, "enthalpy_of_reaction_pred": 101.81322027594433, "enthalpy_of_reaction_ref": 72.91240783425746, "enthalpy_of_reaction_abs_error": 28.900812441686867 }, "005289": { "activation_energy_pred": 114.62713806779357, "activation_energy_ref": 89.80189982327283, "activation_energy_abs_error": 24.825238244520733, "enthalpy_of_reaction_pred": 67.76287985185627, "enthalpy_of_reaction_ref": 51.77054584113648, "enthalpy_of_reaction_abs_error": 15.992334010719787 }, "002890": { "activation_energy_pred": 89.06686268333578, "activation_energy_ref": 87.23793216244667, "activation_energy_abs_error": 1.8289305208891165, "enthalpy_of_reaction_pred": 84.10118803815567, "enthalpy_of_reaction_ref": 64.11526128579862, "enthalpy_of_reaction_abs_error": 19.985926752357045 }, "003942": { "activation_energy_pred": 108.61428033417906, "activation_energy_ref": 94.17677711707074, "activation_energy_abs_error": 14.437503217108315, "enthalpy_of_reaction_pred": 96.3633642027562, "enthalpy_of_reaction_ref": 78.59553120163037, "enthalpy_of_reaction_abs_error": 17.767833001125837 }, "010569": { "activation_energy_pred": 128.13917791863787, "activation_energy_ref": 100.54716427190579, "activation_energy_abs_error": 27.592013646732084, "enthalpy_of_reaction_pred": 94.24647795950295, "enthalpy_of_reaction_ref": 49.644971092027845, "enthalpy_of_reaction_abs_error": 44.60150686747511 }, "009444": { "activation_energy_pred": 118.297908893961, "activation_energy_ref": 88.2003034351801, "activation_energy_abs_error": 30.09760545878089, "enthalpy_of_reaction_pred": 90.66578739901888, "enthalpy_of_reaction_ref": 79.71234384545824, "enthalpy_of_reaction_abs_error": 10.953443553560646 }, "008596": { "activation_energy_pred": 91.58911012214958, "activation_energy_ref": 63.35841849728604, "activation_energy_abs_error": 28.23069162486354, "enthalpy_of_reaction_pred": 65.95001450521522, "enthalpy_of_reaction_ref": 43.23972628911724, "enthalpy_of_reaction_abs_error": 22.71028821609798 }, "011689": { "activation_energy_pred": 99.1333323722065, "activation_energy_ref": 63.21798301168019, "activation_energy_abs_error": 35.91534936052631, "enthalpy_of_reaction_pred": 92.51243284530938, "enthalpy_of_reaction_ref": 56.92602907883702, "enthalpy_of_reaction_abs_error": 35.58640376647236 }, "009676": { "activation_energy_pred": 93.25559503707336, "activation_energy_ref": 84.13009860905004, "activation_energy_abs_error": 9.125496428023325, "enthalpy_of_reaction_pred": 48.3956227323506, "enthalpy_of_reaction_ref": 42.1534016939695, "enthalpy_of_reaction_abs_error": 6.242221038381103 }, "004955": { "activation_energy_pred": 116.21480275026988, "activation_energy_ref": 108.07674944755854, "activation_energy_abs_error": 8.138053302711342, "enthalpy_of_reaction_pred": 49.57792621929548, "enthalpy_of_reaction_ref": 48.17441179230809, "enthalpy_of_reaction_abs_error": 1.4035144269873854 }, "005887": { "activation_energy_pred": 106.73385478829732, "activation_energy_ref": 86.20899449879653, "activation_energy_abs_error": 20.524860289500793, "enthalpy_of_reaction_pred": 86.38697477959795, "enthalpy_of_reaction_ref": 79.38046106215916, "enthalpy_of_reaction_abs_error": 7.006513717438793 }, "004169": { "activation_energy_pred": 112.10489062897977, "activation_energy_ref": 97.35666318814037, "activation_energy_abs_error": 14.7482274408394, "enthalpy_of_reaction_pred": -6.463259061973076, "enthalpy_of_reaction_ref": -7.029459264624165, "enthalpy_of_reaction_abs_error": 0.5662002026510891 }, "002864": { "activation_energy_pred": 145.130568031047, "activation_energy_ref": 117.51046461286023, "activation_energy_abs_error": 27.620103418186773, "enthalpy_of_reaction_pred": 83.41432601239649, "enthalpy_of_reaction_ref": 82.85628604973317, "enthalpy_of_reaction_abs_error": 0.5580399626633152 }, "002058": { "activation_energy_pred": 103.68238578861929, "activation_energy_ref": 91.84169296364416, "activation_energy_abs_error": 11.840692824975122, "enthalpy_of_reaction_pred": 51.33449139990262, "enthalpy_of_reaction_ref": 43.559701766847866, "enthalpy_of_reaction_abs_error": 7.774789633054752 }, "008562": { "activation_energy_pred": 45.73825489502633, "activation_energy_ref": 39.432289413991384, "activation_energy_abs_error": 6.305965481034946, "enthalpy_of_reaction_pred": -4.188732353766682, "enthalpy_of_reaction_ref": -3.49503662873758, "enthalpy_of_reaction_abs_error": 0.6936957250291016 }, "007718": { "activation_energy_pred": 75.21702183622983, "activation_energy_ref": 84.44657986311358, "activation_energy_abs_error": 9.229558026883751, "enthalpy_of_reaction_pred": 22.497546351602068, "enthalpy_of_reaction_ref": 29.447420586948283, "enthalpy_of_reaction_abs_error": 6.949874235346215 }, "009682": { "activation_energy_pred": 150.88444500084734, "activation_energy_ref": 120.18650627750321, "activation_energy_abs_error": 30.697938723344123, "enthalpy_of_reaction_pred": 30.379569597920636, "enthalpy_of_reaction_ref": 34.733188905607676, "enthalpy_of_reaction_abs_error": 4.35361930768704 }, "008750": { "activation_energy_pred": 140.7729351791495, "activation_energy_ref": 139.67290860472713, "activation_energy_abs_error": 1.1000265744223725, "enthalpy_of_reaction_pred": 75.39718236759654, "enthalpy_of_reaction_ref": 80.38652613174054, "enthalpy_of_reaction_abs_error": 4.989343764143996 }, "005873": { "activation_energy_pred": 68.19076111380127, "activation_energy_ref": 59.12968288362026, "activation_energy_abs_error": 9.06107823018101, "enthalpy_of_reaction_pred": 2.1844464425521437, "enthalpy_of_reaction_ref": 3.4546951756055932, "enthalpy_of_reaction_abs_error": 1.2702487330534495 }, "011219": { "activation_energy_pred": 133.18367279626545, "activation_energy_ref": 122.83975786555675, "activation_energy_abs_error": 10.343914930708706, "enthalpy_of_reaction_pred": 95.2598809482879, "enthalpy_of_reaction_ref": 63.09879882383393, "enthalpy_of_reaction_abs_error": 32.16108212445397 }, "008334": { "activation_energy_pred": 129.19762104027905, "activation_energy_ref": 132.97865309173358, "activation_energy_abs_error": 3.781032051454531, "enthalpy_of_reaction_pred": 88.52638108929386, "enthalpy_of_reaction_ref": 96.12511772025027, "enthalpy_of_reaction_abs_error": 7.5987366309564095 }, "000159": { "activation_energy_pred": 106.85771515360102, "activation_energy_ref": 104.47321122646099, "activation_energy_abs_error": 2.384503927140031, "enthalpy_of_reaction_pred": 11.823034869477851, "enthalpy_of_reaction_ref": 11.426326309301658, "enthalpy_of_reaction_abs_error": 0.3967085601761937 }, "000965": { "activation_energy_pred": 140.62655474743224, "activation_energy_ref": 137.17292237226502, "activation_energy_abs_error": 3.453632375167217, "enthalpy_of_reaction_pred": 71.4899508440576, "enthalpy_of_reaction_ref": 72.71448802761734, "enthalpy_of_reaction_abs_error": 1.2245371835597325 }, "005619": { "activation_energy_pred": 119.71667307827738, "activation_energy_ref": 93.63203886084375, "activation_energy_abs_error": 26.08463421743363, "enthalpy_of_reaction_pred": 40.98652088083327, "enthalpy_of_reaction_ref": 42.82972981155035, "enthalpy_of_reaction_abs_error": 1.8432089307170827 }, "007972": { "activation_energy_pred": 103.7949861207453, "activation_energy_ref": 80.09115573886083, "activation_energy_abs_error": 23.703830381884472, "enthalpy_of_reaction_pred": 62.26798364587012, "enthalpy_of_reaction_ref": 37.02557041324326, "enthalpy_of_reaction_abs_error": 25.24241323262686 }, "008106": { "activation_energy_pred": 118.2303486946912, "activation_energy_ref": 110.14819868275663, "activation_energy_abs_error": 8.082150011934573, "enthalpy_of_reaction_pred": 28.53292415163014, "enthalpy_of_reaction_ref": 29.65036379499361, "enthalpy_of_reaction_abs_error": 1.1174396433634683 }, "011817": { "activation_energy_pred": 63.033665904105874, "activation_energy_ref": 81.73713812942151, "activation_energy_abs_error": 18.703472225315636, "enthalpy_of_reaction_pred": 21.844464425492333, "enthalpy_of_reaction_ref": 21.638609016750706, "enthalpy_of_reaction_abs_error": 0.2058554087416269 }, "000396": { "activation_energy_pred": 65.15055214738823, "activation_energy_ref": 59.271994622511556, "activation_energy_abs_error": 5.878557524876669, "enthalpy_of_reaction_pred": 18.196213665796677, "enthalpy_of_reaction_ref": 17.93947148777079, "enthalpy_of_reaction_abs_error": 0.2567421780258883 }, "001244": { "activation_energy_pred": 85.21593132583075, "activation_energy_ref": 116.40881259730668, "activation_energy_abs_error": 31.192881271475926, "enthalpy_of_reaction_pred": 33.352218365092995, "enthalpy_of_reaction_ref": 34.447069759014994, "enthalpy_of_reaction_abs_error": 1.0948513939219993 }, "004736": { "activation_energy_pred": 87.04005670570768, "activation_energy_ref": 82.1937526606489, "activation_energy_abs_error": 4.846304045058787, "enthalpy_of_reaction_pred": 14.705603370966855, "enthalpy_of_reaction_ref": 16.380370730010327, "enthalpy_of_reaction_abs_error": 1.6747673590434715 }, "009815": { "activation_energy_pred": 91.54406998932245, "activation_energy_ref": 70.95272531142109, "activation_energy_abs_error": 20.59134467790136, "enthalpy_of_reaction_pred": 87.35533763555577, "enthalpy_of_reaction_ref": 67.37602541851811, "enthalpy_of_reaction_abs_error": 19.97931221703766 }, "006061": { "activation_energy_pred": 65.64599360857392, "activation_energy_ref": 46.79959518634132, "activation_energy_abs_error": 18.846398422232596, "enthalpy_of_reaction_pred": 21.799424292665208, "enthalpy_of_reaction_ref": 21.84678157491726, "enthalpy_of_reaction_abs_error": 0.047357282252050936 }, "010104": { "activation_energy_pred": 112.62285215660813, "activation_energy_ref": 112.76591390863177, "activation_energy_abs_error": 0.14306175202364102, "enthalpy_of_reaction_pred": 26.663758638955187, "enthalpy_of_reaction_ref": 30.16319344661315, "enthalpy_of_reaction_abs_error": 3.4994348076579627 }, "009029": { "activation_energy_pred": 81.43256016762462, "activation_energy_ref": 107.9007005415624, "activation_energy_abs_error": 26.468140373937786, "enthalpy_of_reaction_pred": 80.32907691315631, "enthalpy_of_reaction_ref": 78.65847636092803, "enthalpy_of_reaction_abs_error": 1.6706005522282794 }, "010938": { "activation_energy_pred": 116.72150424469146, "activation_energy_ref": 87.80353805716732, "activation_energy_abs_error": 28.917966187524144, "enthalpy_of_reaction_pred": 54.003119270462776, "enthalpy_of_reaction_ref": 55.005543871055124, "enthalpy_of_reaction_abs_error": 1.0024246005923487 }, "003513": { "activation_energy_pred": 92.9853542400524, "activation_energy_ref": 80.60339289606782, "activation_energy_abs_error": 12.381961343984585, "enthalpy_of_reaction_pred": 31.21281205539708, "enthalpy_of_reaction_ref": 33.27015432267217, "enthalpy_of_reaction_abs_error": 2.0573422672750894 }, "006253": { "activation_energy_pred": 89.96766534005292, "activation_energy_ref": 101.43117078396608, "activation_energy_abs_error": 11.463505443913164, "enthalpy_of_reaction_pred": 20.954921801981982, "enthalpy_of_reaction_ref": 21.218952847004402, "enthalpy_of_reaction_abs_error": 0.2640310450224206 }, "010336": { "activation_energy_pred": 80.8245183743129, "activation_energy_ref": 67.70001733332174, "activation_energy_abs_error": 13.124501040991163, "enthalpy_of_reaction_pred": -11.19247300978168, "enthalpy_of_reaction_ref": -8.870060071902117, "enthalpy_of_reaction_abs_error": 2.3224129378795624 }, "007381": { "activation_energy_pred": 89.76498474227265, "activation_energy_ref": 102.56446138676256, "activation_energy_abs_error": 12.799476644489914, "enthalpy_of_reaction_pred": 20.966181835188763, "enthalpy_of_reaction_ref": 21.945157863083296, "enthalpy_of_reaction_abs_error": 0.9789760278945323 }, "003721": { "activation_energy_pred": 83.30172568029957, "activation_energy_ref": 63.52675455910503, "activation_energy_abs_error": 19.77497112119454, "enthalpy_of_reaction_pred": 19.11953638889827, "enthalpy_of_reaction_ref": 19.595563306618715, "enthalpy_of_reaction_abs_error": 0.47602691772044636 }, "001076": { "activation_energy_pred": 113.6812952782202, "activation_energy_ref": 100.65907945300569, "activation_energy_abs_error": 13.022215825214516, "enthalpy_of_reaction_pred": 35.41280444234144, "enthalpy_of_reaction_ref": 37.189021753292764, "enthalpy_of_reaction_abs_error": 1.7762173109513242 }, "004504": { "activation_energy_pred": 122.94830260929302, "activation_energy_ref": 77.98535092605744, "activation_energy_abs_error": 44.96295168323559, "enthalpy_of_reaction_pred": 75.27332200229284, "enthalpy_of_reaction_ref": 39.175384597474476, "enthalpy_of_reaction_abs_error": 36.09793740481837 }, "000998": { "activation_energy_pred": 102.03842094013817, "activation_energy_ref": 71.53222188091604, "activation_energy_abs_error": 30.506199059222126, "enthalpy_of_reaction_pred": 84.01110777250142, "enthalpy_of_reaction_ref": 68.31326487506158, "enthalpy_of_reaction_abs_error": 15.697842897439841 }, "010752": { "activation_energy_pred": 97.57944778935052, "activation_energy_ref": 81.70637993796845, "activation_energy_abs_error": 15.873067851382075, "enthalpy_of_reaction_pred": 72.82989479592652, "enthalpy_of_reaction_ref": 68.04615104448749, "enthalpy_of_reaction_abs_error": 4.783743751439033 }, "006637": { "activation_energy_pred": 101.00249788488145, "activation_energy_ref": 84.6487603962014, "activation_energy_abs_error": 16.353737488680054, "enthalpy_of_reaction_pred": 92.46739271245315, "enthalpy_of_reaction_ref": 52.23184247134486, "enthalpy_of_reaction_abs_error": 40.235550241108285 }, "011680": { "activation_energy_pred": 127.90271722123725, "activation_energy_ref": 103.27419804484816, "activation_energy_abs_error": 24.62851917638909, "enthalpy_of_reaction_pred": 55.93984498240752, "enthalpy_of_reaction_ref": 57.53319567753351, "enthalpy_of_reaction_abs_error": 1.5933506951259915 }, "003345": { "activation_energy_pred": 114.78477853274671, "activation_energy_ref": 80.78709641337628, "activation_energy_abs_error": 33.99768211937044, "enthalpy_of_reaction_pred": 19.873958613927243, "enthalpy_of_reaction_ref": 21.200896513531916, "enthalpy_of_reaction_abs_error": 1.3269378996046726 }, "002297": { "activation_energy_pred": 101.84700037556468, "activation_energy_ref": 81.57407132719527, "activation_energy_abs_error": 20.272929048369406, "enthalpy_of_reaction_pred": 101.65557981102029, "enthalpy_of_reaction_ref": 76.56750273393118, "enthalpy_of_reaction_abs_error": 25.08807707708911 }, "001412": { "activation_energy_pred": 180.1380112778861, "activation_energy_ref": 116.14250499085756, "activation_energy_abs_error": 63.99550628702855, "enthalpy_of_reaction_pred": 120.0094339417119, "enthalpy_of_reaction_ref": 83.79055368422996, "enthalpy_of_reaction_abs_error": 36.21888025748194 }, "004160": { "activation_energy_pred": 113.85019577640924, "activation_energy_ref": 90.15216455471818, "activation_energy_abs_error": 23.698031221691053, "enthalpy_of_reaction_pred": 106.30597352635232, "enthalpy_of_reaction_ref": 82.6672364656697, "enthalpy_of_reaction_abs_error": 23.638737060682615 }, "001620": { "activation_energy_pred": 65.06047188170487, "activation_energy_ref": 43.92175382404821, "activation_energy_abs_error": 21.13871805765666, "enthalpy_of_reaction_pred": 18.96189592400333, "enthalpy_of_reaction_ref": 21.23020998996799, "enthalpy_of_reaction_abs_error": 2.2683140659646597 }, "005280": { "activation_energy_pred": 84.21378837025259, "activation_energy_ref": 92.63384878382203, "activation_energy_abs_error": 8.420060413569445, "enthalpy_of_reaction_pred": 87.5805382997496, "enthalpy_of_reaction_ref": 87.86723428254481, "enthalpy_of_reaction_abs_error": 0.2866959827952087 }, "004352": { "activation_energy_pred": 68.57360224291915, "activation_energy_ref": 78.7845052962657, "activation_energy_abs_error": 10.210903053346556, "enthalpy_of_reaction_pred": 1.2160835865652189, "enthalpy_of_reaction_ref": 0.03752186486963183, "enthalpy_of_reaction_abs_error": 1.178561721695587 }, "010560": { "activation_energy_pred": 144.8941073336464, "activation_energy_ref": 132.59405411788612, "activation_energy_abs_error": 12.300053215760272, "enthalpy_of_reaction_pred": 89.53978407813702, "enthalpy_of_reaction_ref": 72.08947794663254, "enthalpy_of_reaction_abs_error": 17.450306131504476 }, "002899": { "activation_energy_pred": 96.1269035054138, "activation_energy_ref": 69.77490820677485, "activation_energy_abs_error": 26.35199529863894, "enthalpy_of_reaction_pred": 63.36020686716074, "enthalpy_of_reaction_ref": 64.260483037011, "enthalpy_of_reaction_abs_error": 0.9002761698502582 }, "006405": { "activation_energy_pred": 116.47378351408406, "activation_energy_ref": 112.85543942695949, "activation_energy_abs_error": 3.6183440871245693, "enthalpy_of_reaction_pred": 44.99509270323324, "enthalpy_of_reaction_ref": 40.66539436840685, "enthalpy_of_reaction_abs_error": 4.329698334826389 }, "003177": { "activation_energy_pred": 78.41487126762513, "activation_energy_ref": 60.81979380964185, "activation_energy_abs_error": 17.59507745798328, "enthalpy_of_reaction_pred": 58.30445195629727, "enthalpy_of_reaction_ref": 56.82928142865421, "enthalpy_of_reaction_abs_error": 1.4751705276430584 }, "007711": { "activation_energy_pred": 116.90166477602907, "activation_energy_ref": 117.90488724707393, "activation_energy_abs_error": 1.0032224710448645, "enthalpy_of_reaction_pred": -23.8937904695631, "enthalpy_of_reaction_ref": -18.254805529111763, "enthalpy_of_reaction_abs_error": 5.638984940451337 }, "011674": { "activation_energy_pred": 85.84649318555603, "activation_energy_ref": 69.54410188482143, "activation_energy_abs_error": 16.302391300734598, "enthalpy_of_reaction_pred": 56.27764597866917, "enthalpy_of_reaction_ref": 57.32995038636727, "enthalpy_of_reaction_abs_error": 1.0523044076981023 }, "008759": { "activation_energy_pred": 80.84703844075557, "activation_energy_ref": 56.65772454897524, "activation_energy_abs_error": 24.18931389178033, "enthalpy_of_reaction_pred": 53.03475641447585, "enthalpy_of_reaction_ref": 27.811516374640632, "enthalpy_of_reaction_abs_error": 25.22324003983522 }, "002263": { "activation_energy_pred": 89.86632504119189, "activation_energy_ref": 67.00382113695377, "activation_energy_abs_error": 22.86250390423811, "enthalpy_of_reaction_pred": 71.9178321060026, "enthalpy_of_reaction_ref": 51.736778490798315, "enthalpy_of_reaction_abs_error": 20.18105361520429 }, "000534": { "activation_energy_pred": 146.9997335437365, "activation_energy_ref": 123.93267990683671, "activation_energy_abs_error": 23.0670536368998, "enthalpy_of_reaction_pred": 37.09617940711905, "enthalpy_of_reaction_ref": 38.832756844291, "enthalpy_of_reaction_abs_error": 1.7365774371719453 }, "005046": { "activation_energy_pred": 62.4031040443806, "activation_energy_ref": 57.33613217022503, "activation_energy_abs_error": 5.06697187415557, "enthalpy_of_reaction_pred": -13.827320780663285, "enthalpy_of_reaction_ref": -12.437639805168146, "enthalpy_of_reaction_abs_error": 1.3896809754951391 }, "004194": { "activation_energy_pred": 99.71885409904644, "activation_energy_ref": 73.59588924591662, "activation_energy_abs_error": 26.122964853129815, "enthalpy_of_reaction_pred": 50.827789905510144, "enthalpy_of_reaction_ref": 31.091954309202265, "enthalpy_of_reaction_abs_error": 19.73583559630788 }, "000706": { "activation_energy_pred": 91.54406998932245, "activation_energy_ref": 82.70247463538544, "activation_energy_abs_error": 8.84159535393701, "enthalpy_of_reaction_pred": 21.225162599002942, "enthalpy_of_reaction_ref": 20.039223972009495, "enthalpy_of_reaction_abs_error": 1.1859386269934475 }, "005274": { "activation_energy_pred": 103.53600535690202, "activation_energy_ref": 82.15615976171102, "activation_energy_abs_error": 21.379845595191, "enthalpy_of_reaction_pred": 78.41487126759603, "enthalpy_of_reaction_ref": 50.210538645944325, "enthalpy_of_reaction_abs_error": 28.2043326216517 }, "007523": { "activation_energy_pred": 106.80141498753801, "activation_energy_ref": 113.8551517164451, "activation_energy_abs_error": 7.053736728907097, "enthalpy_of_reaction_pred": 40.20957858939073, "enthalpy_of_reaction_ref": 37.10157454625005, "enthalpy_of_reaction_abs_error": 3.1080040431406815 }, "010594": { "activation_energy_pred": 97.17408659381908, "activation_energy_ref": 70.6658105456736, "activation_energy_abs_error": 26.50827604814549, "enthalpy_of_reaction_pred": 64.38486988915247, "enthalpy_of_reaction_ref": 67.49798545718659, "enthalpy_of_reaction_abs_error": 3.113115568034118 }, "011446": { "activation_energy_pred": 144.96166753291618, "activation_energy_ref": 145.42822542841895, "activation_energy_abs_error": 0.46655789550277404, "enthalpy_of_reaction_pred": 151.10964566504117, "enthalpy_of_reaction_ref": 109.32074765229481, "enthalpy_of_reaction_abs_error": 41.78889801274636 }, "003183": { "activation_energy_pred": 66.11891500334605, "activation_energy_ref": 47.98982718895422, "activation_energy_abs_error": 18.129087814391823, "enthalpy_of_reaction_pred": 11.462713806773536, "enthalpy_of_reaction_ref": 13.332703786727507, "enthalpy_of_reaction_abs_error": 1.8699899799539708 }, "002051": { "activation_energy_pred": 123.68020476785023, "activation_energy_ref": 89.1167922836612, "activation_energy_abs_error": 34.56341248418903, "enthalpy_of_reaction_pred": 98.43521031324053, "enthalpy_of_reaction_ref": 85.86793081296491, "enthalpy_of_reaction_abs_error": 12.567279500275617 }, "000362": { "activation_energy_pred": 181.46669519654824, "activation_energy_ref": 134.05191620319965, "activation_energy_abs_error": 47.41477899334859, "enthalpy_of_reaction_pred": 141.2008164410945, "enthalpy_of_reaction_ref": 111.13370384444715, "enthalpy_of_reaction_abs_error": 30.06711259664735 }, "005610": { "activation_energy_pred": 105.52903123490978, "activation_energy_ref": 85.59017115904135, "activation_energy_abs_error": 19.938860075868433, "enthalpy_of_reaction_pred": 4.976934678386897, "enthalpy_of_reaction_ref": 7.260697124846047, "enthalpy_of_reaction_abs_error": 2.28376244645915 }, "011022": { "activation_energy_pred": 54.31840020031086, "activation_energy_ref": 119.4727912095259, "activation_energy_abs_error": 65.15439100921503, "enthalpy_of_reaction_pred": 31.280372254666872, "enthalpy_of_reaction_ref": 32.103103146655485, "enthalpy_of_reaction_abs_error": 0.8227308919886127 }, "006095": { "activation_energy_pred": 78.74141223066545, "activation_energy_ref": 69.29564064716396, "activation_energy_abs_error": 9.445771583501482, "enthalpy_of_reaction_pred": 68.05564071530534, "enthalpy_of_reaction_ref": 55.992670015242766, "enthalpy_of_reaction_abs_error": 12.062970700062579 }, "007147": { "activation_energy_pred": 77.60414887656225, "activation_energy_ref": 83.71863539083279, "activation_energy_abs_error": 6.1144865142705385, "enthalpy_of_reaction_pred": 37.29322998828138, "enthalpy_of_reaction_ref": 37.92342781586922, "enthalpy_of_reaction_abs_error": 0.6301978275878355 }, "008933": { "activation_energy_pred": 131.94506914328667, "activation_energy_ref": 99.61147156346124, "activation_energy_abs_error": 32.33359757982544, "enthalpy_of_reaction_pred": 49.92698724879301, "enthalpy_of_reaction_ref": 18.739410621434217, "enthalpy_of_reaction_abs_error": 31.187576627358794 }, "002435": { "activation_energy_pred": 91.05988856134354, "activation_energy_ref": 100.81714619719423, "activation_energy_abs_error": 9.757257635850692, "enthalpy_of_reaction_pred": -7.825723080255557, "enthalpy_of_reaction_ref": -5.42125570398639, "enthalpy_of_reaction_abs_error": 2.4044673762691673 }, "011210": { "activation_energy_pred": 86.07169384974986, "activation_energy_ref": 83.3931285427825, "activation_energy_abs_error": 2.678565306967357, "enthalpy_of_reaction_pred": 24.06269096766482, "enthalpy_of_reaction_ref": 22.40139331575483, "enthalpy_of_reaction_abs_error": 1.6612976519099902 }, "007375": { "activation_energy_pred": 96.7912454647012, "activation_energy_ref": 89.07298289967002, "activation_energy_abs_error": 7.718262565031182, "enthalpy_of_reaction_pred": 57.92161082717939, "enthalpy_of_reaction_ref": 68.82917798266863, "enthalpy_of_reaction_abs_error": 10.907567155489232 }, "002607": { "activation_energy_pred": 82.26580262510106, "activation_energy_ref": 72.37270490216906, "activation_energy_abs_error": 9.893097722931998, "enthalpy_of_reaction_pred": 71.09584968176205, "enthalpy_of_reaction_ref": 56.26417183110607, "enthalpy_of_reaction_abs_error": 14.831677850655979 }, "000150": { "activation_energy_pred": 81.0722391049203, "activation_energy_ref": 56.614559240668314, "activation_energy_abs_error": 24.457679864251986, "enthalpy_of_reaction_pred": -3.2091094645729754, "enthalpy_of_reaction_ref": -41.29923087178031, "enthalpy_of_reaction_abs_error": 38.090121407207334 }, "001082": { "activation_energy_pred": 89.35962354677031, "activation_energy_ref": 87.1812985559518, "activation_energy_abs_error": 2.17832499081851, "enthalpy_of_reaction_pred": 26.258397443423746, "enthalpy_of_reaction_ref": 26.02346634634887, "enthalpy_of_reaction_abs_error": 0.23493109707487747 }, "005422": { "activation_energy_pred": 95.89044280801318, "activation_energy_ref": 74.88708990372834, "activation_energy_abs_error": 21.00335290428484, "enthalpy_of_reaction_pred": 52.584355086117284, "enthalpy_of_reaction_ref": 16.122273017972475, "enthalpy_of_reaction_abs_error": 36.46208206814481 }, "003974": { "activation_energy_pred": 112.7016723890847, "activation_energy_ref": 125.20579404805903, "activation_energy_abs_error": 12.504121658974327, "enthalpy_of_reaction_pred": 50.60258924134541, "enthalpy_of_reaction_ref": 52.551140991883585, "enthalpy_of_reaction_abs_error": 1.9485517505381722 }, "003148": { "activation_energy_pred": 84.6304095989617, "activation_energy_ref": 76.1783884530887, "activation_energy_abs_error": 8.452021145873005, "enthalpy_of_reaction_pred": 13.568340016849106, "enthalpy_of_reaction_ref": 15.04529009325779, "enthalpy_of_reaction_abs_error": 1.4769500764086843 }, "009472": { "activation_energy_pred": 78.75267226385768, "activation_energy_ref": 74.20926373283146, "activation_energy_abs_error": 4.543408531026216, "enthalpy_of_reaction_pred": 27.947402424761094, "enthalpy_of_reaction_ref": 28.4681452762743, "enthalpy_of_reaction_abs_error": 0.5207428515132051 }, "004963": { "activation_energy_pred": 79.4733143892372, "activation_energy_ref": 114.93444224438281, "activation_energy_abs_error": 35.461127855145605, "enthalpy_of_reaction_pred": 48.31680249990313, "enthalpy_of_reaction_ref": 45.79428268875927, "enthalpy_of_reaction_abs_error": 2.522519811143866 }, "006608": { "activation_energy_pred": 102.42126206922694, "activation_energy_ref": 85.85373422742123, "activation_energy_abs_error": 16.567527841805713, "enthalpy_of_reaction_pred": 35.53666480764514, "enthalpy_of_reaction_ref": 34.24558130610967, "enthalpy_of_reaction_abs_error": 1.2910835015354678 }, "008792": { "activation_energy_pred": 89.78750480871531, "activation_energy_ref": 73.40759242215427, "activation_energy_abs_error": 16.379912386561045, "enthalpy_of_reaction_pred": 56.773087439883966, "enthalpy_of_reaction_ref": 54.81230101783876, "enthalpy_of_reaction_abs_error": 1.960786422045203 }, "009640": { "activation_energy_pred": 119.4013921484293, "activation_energy_ref": 111.79530732729472, "activation_energy_abs_error": 7.606084821134573, "enthalpy_of_reaction_pred": 105.52903123493888, "enthalpy_of_reaction_ref": 80.39645433530677, "enthalpy_of_reaction_abs_error": 25.132576899632113 }, "001049": { "activation_energy_pred": 141.47105723808636, "activation_energy_ref": 119.30586484761443, "activation_energy_abs_error": 22.16519239047193, "enthalpy_of_reaction_pred": 113.5011347468826, "enthalpy_of_reaction_ref": 85.49777327891206, "enthalpy_of_reaction_abs_error": 28.003361467970535 }, "001875": { "activation_energy_pred": 91.03736849490087, "activation_energy_ref": 85.24166916441754, "activation_energy_abs_error": 5.79569933048333, "enthalpy_of_reaction_pred": -3.569430527277291, "enthalpy_of_reaction_ref": -1.0829242469917517, "enthalpy_of_reaction_abs_error": 2.486506280285539 }, "010309": { "activation_energy_pred": 109.98800438569742, "activation_energy_ref": 80.94724617523025, "activation_energy_abs_error": 29.040758210467175, "enthalpy_of_reaction_pred": 36.18974673378398, "enthalpy_of_reaction_ref": 38.949503408919554, "enthalpy_of_reaction_abs_error": 2.759756675135577 }, "009224": { "activation_energy_pred": 75.12694157057558, "activation_energy_ref": 56.20968211069703, "activation_energy_abs_error": 18.91725945987855, "enthalpy_of_reaction_pred": 13.084158588870196, "enthalpy_of_reaction_ref": 9.58331222619745, "enthalpy_of_reaction_abs_error": 3.500846362672746 }, "009016": { "activation_energy_pred": 87.53549816692248, "activation_energy_ref": 73.00449716803269, "activation_energy_abs_error": 14.531000998889795, "enthalpy_of_reaction_pred": 72.60469413176179, "enthalpy_of_reaction_ref": 36.29636690602638, "enthalpy_of_reaction_abs_error": 36.30832722573541 }, "006862": { "activation_energy_pred": 67.08727785933297, "activation_energy_ref": 42.503378210327355, "activation_energy_abs_error": 24.583899649005616, "enthalpy_of_reaction_pred": 23.6460697389266, "enthalpy_of_reaction_ref": 19.61910388452816, "enthalpy_of_reaction_abs_error": 4.026965854398441 }, "010907": { "activation_energy_pred": 108.20891913867672, "activation_energy_ref": 88.49489596739295, "activation_energy_abs_error": 19.71402317128377, "enthalpy_of_reaction_pred": 11.620354271697579, "enthalpy_of_reaction_ref": 15.227459224435734, "enthalpy_of_reaction_abs_error": 3.6071049527381547 }, "004709": { "activation_energy_pred": 67.03097769329906, "activation_energy_ref": 56.38668043850339, "activation_energy_abs_error": 10.644297254795674, "enthalpy_of_reaction_pred": 19.91899874675437, "enthalpy_of_reaction_ref": 19.420513646677136, "enthalpy_of_reaction_abs_error": 0.49848510007723235 }, "000953": { "activation_energy_pred": 161.4350961176824, "activation_energy_ref": 136.78164117581036, "activation_energy_abs_error": 24.65345494187204, "enthalpy_of_reaction_pred": 26.95651950238971, "enthalpy_of_reaction_ref": 26.9256622865214, "enthalpy_of_reaction_abs_error": 0.03085721586830914 }, "001881": { "activation_energy_pred": 71.3660904787539, "activation_energy_ref": 58.47918606703752, "activation_energy_abs_error": 12.886904411716387, "enthalpy_of_reaction_pred": 20.358140041906154, "enthalpy_of_reaction_ref": 20.1476274219458, "enthalpy_of_reaction_abs_error": 0.21051261996035464 }, "006298": { "activation_energy_pred": 122.68932184544974, "activation_energy_ref": 87.17205308272969, "activation_energy_abs_error": 35.51726876272005, "enthalpy_of_reaction_pred": 101.7681801430881, "enthalpy_of_reaction_ref": 84.0054982615984, "enthalpy_of_reaction_abs_error": 17.762681881489698 }, "002638": { "activation_energy_pred": 86.62343547696946, "activation_energy_ref": 63.026371432002634, "activation_energy_abs_error": 23.597064044966828, "enthalpy_of_reaction_pred": 56.43528644359321, "enthalpy_of_reaction_ref": 53.23287234239979, "enthalpy_of_reaction_abs_error": 3.202414101193426 }, "008302": { "activation_energy_pred": 99.40357316919835, "activation_energy_ref": 73.7803650390997, "activation_energy_abs_error": 25.623208130098647, "enthalpy_of_reaction_pred": 1.283643785835011, "enthalpy_of_reaction_ref": 2.6543998049164657, "enthalpy_of_reaction_abs_error": 1.3707560190814547 }, "007178": { "activation_energy_pred": 106.51991415731027, "activation_energy_ref": 79.96844036711263, "activation_energy_abs_error": 26.551473790197633, "enthalpy_of_reaction_pred": 76.72586628622958, "enthalpy_of_reaction_ref": 55.64146370589151, "enthalpy_of_reaction_abs_error": 21.084402580338065 }, "011821": { "activation_energy_pred": 101.3402988811722, "activation_energy_ref": 52.486117646767525, "activation_energy_abs_error": 48.85418123440468, "enthalpy_of_reaction_pred": 27.74472182703903, "enthalpy_of_reaction_ref": 22.460385793005116, "enthalpy_of_reaction_abs_error": 5.284336034033913 }, "006896": { "activation_energy_pred": 91.31886932512862, "activation_energy_ref": 66.79935195139842, "activation_energy_abs_error": 24.519517373730196, "enthalpy_of_reaction_pred": 86.31941458032816, "enthalpy_of_reaction_ref": 62.11782628839137, "enthalpy_of_reaction_abs_error": 24.201588291936787 }, "007944": { "activation_energy_pred": 102.91670353041263, "activation_energy_ref": 86.60225655438262, "activation_energy_abs_error": 16.314446976030013, "enthalpy_of_reaction_pred": 55.42188345477916, "enthalpy_of_reaction_ref": 36.81610863705282, "enthalpy_of_reaction_abs_error": 18.605774817726342 }, "008130": { "activation_energy_pred": 124.96384855368524, "activation_energy_ref": 95.859010665823, "activation_energy_abs_error": 29.10483788786223, "enthalpy_of_reaction_pred": 104.65074864463531, "enthalpy_of_reaction_ref": 93.08384591407957, "enthalpy_of_reaction_abs_error": 11.56690273055574 }, "003980": { "activation_energy_pred": 106.02447269609547, "activation_energy_ref": 83.48384576430544, "activation_energy_abs_error": 22.54062693179003, "enthalpy_of_reaction_pred": 86.67973564300337, "enthalpy_of_reaction_ref": 50.87592902284814, "enthalpy_of_reaction_abs_error": 35.80380662015523 }, "011479": { "activation_energy_pred": 160.00507190014469, "activation_energy_ref": 157.77141282480443, "activation_energy_abs_error": 2.233659075340256, "enthalpy_of_reaction_pred": 105.16871017223457, "enthalpy_of_reaction_ref": 101.67379543065908, "enthalpy_of_reaction_abs_error": 3.494914741575485 }, "002852": { "activation_energy_pred": 106.20463322746218, "activation_energy_ref": 85.8868239930307, "activation_energy_abs_error": 20.31780923443148, "enthalpy_of_reaction_pred": 40.87392054873635, "enthalpy_of_reaction_ref": 38.91637480046484, "enthalpy_of_reaction_abs_error": 1.9575457482715137 }, "008554": { "activation_energy_pred": 100.68721695503336, "activation_energy_ref": 113.4560968700971, "activation_energy_abs_error": 12.768879915063735, "enthalpy_of_reaction_pred": 62.042782981705386, "enthalpy_of_reaction_ref": 55.453367496840656, "enthalpy_of_reaction_abs_error": 6.58941548486473 }, "009486": { "activation_energy_pred": 174.28279400919564, "activation_energy_ref": 139.0303794639476, "activation_energy_abs_error": 35.25241454524803, "enthalpy_of_reaction_pred": 124.82872815517476, "enthalpy_of_reaction_ref": 102.55677063090843, "enthalpy_of_reaction_abs_error": 22.271957524266327 }, "000739": { "activation_energy_pred": 106.67755462223431, "activation_energy_ref": 58.348254086537054, "activation_energy_abs_error": 48.32930053569726, "enthalpy_of_reaction_pred": -4.92063451235299, "enthalpy_of_reaction_ref": -4.699375545867952, "enthalpy_of_reaction_abs_error": 0.2212589664850384 }, "004399": { "activation_energy_pred": 77.37894821236841, "activation_energy_ref": 56.70788119119243, "activation_energy_abs_error": 20.671067021175986, "enthalpy_of_reaction_pred": 74.27117904668557, "enthalpy_of_reaction_ref": 56.31624564016238, "enthalpy_of_reaction_abs_error": 17.954933406523196 }, "005845": { "activation_energy_pred": 100.85611745319329, "activation_energy_ref": 68.33524044431397, "activation_energy_abs_error": 32.520877008879324, "enthalpy_of_reaction_pred": 55.489443654048955, "enthalpy_of_reaction_ref": 55.890566822869005, "enthalpy_of_reaction_abs_error": 0.4011231688200496 }, "004997": { "activation_energy_pred": 89.65238441020483, "activation_energy_ref": 75.33912035291723, "activation_energy_abs_error": 14.313264057287597, "enthalpy_of_reaction_pred": 60.894259594366304, "enthalpy_of_reaction_ref": 48.713716632380965, "enthalpy_of_reaction_abs_error": 12.180542961985338 }, "005079": { "activation_energy_pred": 106.28345345990965, "activation_energy_ref": 84.07701840024674, "activation_energy_abs_error": 22.20643505966291, "enthalpy_of_reaction_pred": 89.16820298219682, "enthalpy_of_reaction_ref": 52.408019138267264, "enthalpy_of_reaction_abs_error": 36.76018384392955 }, "010799": { "activation_energy_pred": 110.88880704241456, "activation_energy_ref": 92.89954155648593, "activation_energy_abs_error": 17.989265485928627, "enthalpy_of_reaction_pred": 88.0759797609353, "enthalpy_of_reaction_ref": 67.6298974819365, "enthalpy_of_reaction_abs_error": 20.4460822789988 }, "008766": { "activation_energy_pred": 82.4234430900251, "activation_energy_ref": 65.38257215678459, "activation_energy_abs_error": 17.040870933240512, "enthalpy_of_reaction_pred": 57.02080817046226, "enthalpy_of_reaction_ref": 57.004627084796084, "enthalpy_of_reaction_abs_error": 0.01618108566617593 }, "011217": { "activation_energy_pred": 118.32042896037456, "activation_energy_ref": 105.61811000108719, "activation_energy_abs_error": 12.702318959287368, "enthalpy_of_reaction_pred": 43.01332685846137, "enthalpy_of_reaction_ref": 45.76951394943171, "enthalpy_of_reaction_abs_error": 2.756187090970343 }, "007372": { "activation_energy_pred": 96.16068360500503, "activation_energy_ref": 76.08643792450312, "activation_energy_abs_error": 20.074245680501917, "enthalpy_of_reaction_pred": 68.21328118021484, "enthalpy_of_reaction_ref": 30.542848398996284, "enthalpy_of_reaction_abs_error": 37.67043278121855 }, "002600": { "activation_energy_pred": 80.12639631537604, "activation_energy_ref": 63.06008293396735, "activation_energy_abs_error": 17.06631338140869, "enthalpy_of_reaction_pred": 52.96719621520606, "enthalpy_of_reaction_ref": 46.629018413688755, "enthalpy_of_reaction_abs_error": 6.338177801517304 }, "000157": { "activation_energy_pred": 105.55155130135245, "activation_energy_ref": 100.74139231498702, "activation_energy_abs_error": 4.810158986365423, "enthalpy_of_reaction_pred": 29.546327140473295, "enthalpy_of_reaction_ref": 26.5119180715119, "enthalpy_of_reaction_abs_error": 3.034409068961395 }, "001085": { "activation_energy_pred": 63.23634650182794, "activation_energy_ref": 48.58416994175059, "activation_energy_abs_error": 14.65217656007735, "enthalpy_of_reaction_pred": 15.764046492608031, "enthalpy_of_reaction_ref": 16.95223540405277, "enthalpy_of_reaction_abs_error": 1.1881889114447404 }, "005425": { "activation_energy_pred": 111.63196923420765, "activation_energy_ref": 87.3569718975632, "activation_energy_abs_error": 24.274997336644446, "enthalpy_of_reaction_pred": 79.7210351198446, "enthalpy_of_reaction_ref": 80.86970822082367, "enthalpy_of_reaction_abs_error": 1.1486731009790674 }, "000365": { "activation_energy_pred": 148.47479789410136, "activation_energy_ref": 149.89682050564443, "activation_energy_abs_error": 1.4220226115430705, "enthalpy_of_reaction_pred": 157.51660456095124, "enthalpy_of_reaction_ref": 114.59227451842162, "enthalpy_of_reaction_abs_error": 42.92433004252962 }, "005617": { "activation_energy_pred": 115.32526012675953, "activation_energy_ref": 100.43088865317986, "activation_energy_abs_error": 14.894371473579668, "enthalpy_of_reaction_pred": 73.01005532726413, "enthalpy_of_reaction_ref": 74.95402608590666, "enthalpy_of_reaction_abs_error": 1.9439707586425357 }, "006092": { "activation_energy_pred": 81.24113960305112, "activation_energy_ref": 71.75516588598839, "activation_energy_abs_error": 9.485973717062734, "enthalpy_of_reaction_pred": 22.812827281450154, "enthalpy_of_reaction_ref": 23.967786109860754, "enthalpy_of_reaction_abs_error": 1.1549588284105994 }, "011025": { "activation_energy_pred": 69.30550440153456, "activation_energy_ref": 46.507135747000575, "activation_energy_abs_error": 22.798368654533988, "enthalpy_of_reaction_pred": 29.276086343452334, "enthalpy_of_reaction_ref": 11.564954504952766, "enthalpy_of_reaction_abs_error": 17.71113183849957 }, "008934": { "activation_energy_pred": 113.5686949461815, "activation_energy_ref": 93.60543315036921, "activation_energy_abs_error": 19.963261795812286, "enthalpy_of_reaction_pred": 98.2100096490758, "enthalpy_of_reaction_ref": 77.99749875598354, "enthalpy_of_reaction_abs_error": 20.212510893092258 }, "007140": { "activation_energy_pred": 90.41806666841148, "activation_energy_ref": 97.0342883025296, "activation_energy_abs_error": 6.616221634118119, "enthalpy_of_reaction_pred": 35.559184874087805, "enthalpy_of_reaction_ref": 37.2855199057085, "enthalpy_of_reaction_abs_error": 1.7263350316206925 }, "011819": { "activation_energy_pred": 138.9262897328881, "activation_energy_ref": 92.82558617906761, "activation_energy_abs_error": 46.100703553820495, "enthalpy_of_reaction_pred": 44.206890378613025, "enthalpy_of_reaction_ref": 36.323403087997576, "enthalpy_of_reaction_abs_error": 7.883487290615449 }, "002432": { "activation_energy_pred": 87.33281756914221, "activation_energy_ref": 60.11039399864967, "activation_energy_abs_error": 27.222423570492538, "enthalpy_of_reaction_pred": 85.21593132585986, "enthalpy_of_reaction_ref": 54.760258458787575, "enthalpy_of_reaction_abs_error": 30.45567286707228 }, "008108": { "activation_energy_pred": 111.7220494998619, "activation_energy_ref": 75.76099263507058, "activation_energy_abs_error": 35.96105686479132, "enthalpy_of_reaction_pred": 17.723292270995444, "enthalpy_of_reaction_ref": 18.523892939672805, "enthalpy_of_reaction_abs_error": 0.8006006686773617 }, "000701": { "activation_energy_pred": 93.80733666432207, "activation_energy_ref": 106.50600023186416, "activation_energy_abs_error": 12.698663567542098, "enthalpy_of_reaction_pred": -5.337255741091212, "enthalpy_of_reaction_ref": -5.8512989122536965, "enthalpy_of_reaction_abs_error": 0.5140431711624842 }, "005273": { "activation_energy_pred": 121.16921736224322, "activation_energy_ref": 127.23522807419067, "activation_energy_abs_error": 6.066010711947456, "enthalpy_of_reaction_pred": 103.2432444934675, "enthalpy_of_reaction_ref": 105.16691683779936, "enthalpy_of_reaction_abs_error": 1.9236723443318624 }, "010593": { "activation_energy_pred": 131.04426648654044, "activation_energy_ref": 108.71460929056047, "activation_energy_abs_error": 22.329657195979962, "enthalpy_of_reaction_pred": -4.301332685834495, "enthalpy_of_reaction_ref": -6.863499769271584, "enthalpy_of_reaction_abs_error": 2.562167083437089 }, "007524": { "activation_energy_pred": 108.54672013493837, "activation_energy_ref": 72.48606649256544, "activation_energy_abs_error": 36.06065364237293, "enthalpy_of_reaction_pred": 48.87980416032951, "enthalpy_of_reaction_ref": 49.54639575787587, "enthalpy_of_reaction_abs_error": 0.6665915975463577 }, "011441": { "activation_energy_pred": 78.34731106835534, "activation_energy_ref": 81.40649455183302, "activation_energy_abs_error": 3.059183483477682, "enthalpy_of_reaction_pred": 73.91085798401036, "enthalpy_of_reaction_ref": 60.064870635280386, "enthalpy_of_reaction_abs_error": 13.845987348729977 }, "003184": { "activation_energy_pred": 81.73658106423682, "activation_energy_ref": 73.62375323829474, "activation_energy_abs_error": 8.112827825942077, "enthalpy_of_reaction_pred": 62.189163413393544, "enthalpy_of_reaction_ref": 49.73289796730387, "enthalpy_of_reaction_abs_error": 12.456265446089674 }, "002056": { "activation_energy_pred": 59.01383404844091, "activation_energy_ref": 62.132174040947575, "activation_energy_abs_error": 3.1183399925066624, "enthalpy_of_reaction_pred": 44.40957097636419, "enthalpy_of_reaction_ref": 28.63127018592786, "enthalpy_of_reaction_abs_error": 15.778300790436333 }, "007716": { "activation_energy_pred": 81.70280096461647, "activation_energy_ref": 84.07809903429006, "activation_energy_abs_error": 2.3752980696735904, "enthalpy_of_reaction_pred": 53.25995707864058, "enthalpy_of_reaction_ref": 52.59751368931029, "enthalpy_of_reaction_abs_error": 0.6624433893302921 }, "011673": { "activation_energy_pred": 101.13761828339193, "activation_energy_ref": 91.26158331750776, "activation_energy_abs_error": 9.876034965884173, "enthalpy_of_reaction_pred": -4.549053416441893, "enthalpy_of_reaction_ref": -8.428885473549599, "enthalpy_of_reaction_abs_error": 3.8798320571077056 }, "002264": { "activation_energy_pred": 123.30862367196823, "activation_energy_ref": 103.42078726459295, "activation_energy_abs_error": 19.88783640737529, "enthalpy_of_reaction_pred": 72.24437306908658, "enthalpy_of_reaction_ref": 53.08776417039917, "enthalpy_of_reaction_abs_error": 19.15660889868741 }, "000533": { "activation_energy_pred": 132.10270960821072, "activation_energy_ref": 85.48303615668556, "activation_energy_abs_error": 46.61967345152516, "enthalpy_of_reaction_pred": 69.39558466718881, "enthalpy_of_reaction_ref": 57.92948132456513, "enthalpy_of_reaction_abs_error": 11.466103342623683 }, "005041": { "activation_energy_pred": 130.77402568954858, "activation_energy_ref": 107.90834109662683, "activation_energy_abs_error": 22.865684592921752, "enthalpy_of_reaction_pred": 32.665356339362916, "enthalpy_of_reaction_ref": 32.967763040272985, "enthalpy_of_reaction_abs_error": 0.30240670091006905 }, "004193": { "activation_energy_pred": 134.03943532015546, "activation_energy_ref": 123.03704577020835, "activation_energy_abs_error": 11.002389549947111, "enthalpy_of_reaction_pred": 61.378441022359766, "enthalpy_of_reaction_ref": 57.41923431359464, "enthalpy_of_reaction_abs_error": 3.959206708765123 }, "001627": { "activation_energy_pred": 67.78539991829894, "activation_energy_ref": 49.30262609463534, "activation_energy_abs_error": 18.482773823663592, "enthalpy_of_reaction_pred": 12.90399805753259, "enthalpy_of_reaction_ref": 14.733241879643174, "enthalpy_of_reaction_abs_error": 1.829243822110584 }, "005287": { "activation_energy_pred": 200.32725082163233, "activation_energy_ref": 175.37562966998667, "activation_energy_abs_error": 24.951621151645668, "enthalpy_of_reaction_pred": 94.2802580590942, "enthalpy_of_reaction_ref": 46.67017562905676, "enthalpy_of_reaction_abs_error": 47.61008243003744 }, "004355": { "activation_energy_pred": 83.63952667659032, "activation_energy_ref": 81.37602802668698, "activation_energy_abs_error": 2.2634986499033403, "enthalpy_of_reaction_pred": -10.854672013490926, "enthalpy_of_reaction_ref": -12.498755899927346, "enthalpy_of_reaction_abs_error": 1.6440838864364196 }, "010567": { "activation_energy_pred": 160.8608344240347, "activation_energy_ref": 124.83025982478284, "activation_energy_abs_error": 36.03057459925185, "enthalpy_of_reaction_pred": 124.3107666275755, "enthalpy_of_reaction_ref": 118.0303739515657, "enthalpy_of_reaction_abs_error": 6.280392676009797 }, "006402": { "activation_energy_pred": 87.62557843257673, "activation_energy_ref": 77.6920399563387, "activation_energy_abs_error": 9.933538476238027, "enthalpy_of_reaction_pred": 12.250916131393751, "enthalpy_of_reaction_ref": 13.788619460683549, "enthalpy_of_reaction_abs_error": 1.5377033292897977 }, "008598": { "activation_energy_pred": 55.65834415217978, "activation_energy_ref": 62.941696812660666, "activation_energy_abs_error": 7.283352660480887, "enthalpy_of_reaction_pred": -0.11260033209691755, "enthalpy_of_reaction_ref": 2.081774652178865, "enthalpy_of_reaction_abs_error": 2.1943749842757825 }, "003170": { "activation_energy_pred": 95.1360205829842, "activation_energy_ref": 67.7314768921351, "activation_energy_abs_error": 27.404543690849096, "enthalpy_of_reaction_pred": -38.3854532095429, "enthalpy_of_reaction_ref": -33.69329875474796, "enthalpy_of_reaction_abs_error": 4.692154454794945 }, "010755": { "activation_energy_pred": 107.75851781031815, "activation_energy_ref": 80.50711556425085, "activation_energy_abs_error": 27.2514022460673, "enthalpy_of_reaction_pred": 87.60305836616317, "enthalpy_of_reaction_ref": 66.74406774123781, "enthalpy_of_reaction_abs_error": 20.858990624925354 }, "011687": { "activation_energy_pred": 83.54944641090697, "activation_energy_ref": 76.18014949565986, "activation_energy_abs_error": 7.369296915247105, "enthalpy_of_reaction_pred": 28.938285347190686, "enthalpy_of_reaction_ref": 25.10159880059655, "enthalpy_of_reaction_abs_error": 3.8366865465941373 }, "006630": { "activation_energy_pred": 60.66905893018702, "activation_energy_ref": 78.22578939259984, "activation_energy_abs_error": 17.556730462412816, "enthalpy_of_reaction_pred": 31.438012719590915, "enthalpy_of_reaction_ref": 26.980832603701856, "enthalpy_of_reaction_abs_error": 4.457180115889059 }, "003342": { "activation_energy_pred": 83.99984773926553, "activation_energy_ref": 59.59315057101776, "activation_energy_abs_error": 24.406697168247774, "enthalpy_of_reaction_pred": 44.206890378613025, "enthalpy_of_reaction_ref": 18.03045671863947, "enthalpy_of_reaction_abs_error": 26.176433659973554 }, "009678": { "activation_energy_pred": 92.19715191543219, "activation_energy_ref": 75.29396841235575, "activation_energy_abs_error": 16.903183503076434, "enthalpy_of_reaction_pred": 24.25411153220921, "enthalpy_of_reaction_ref": 27.48138528392883, "enthalpy_of_reaction_abs_error": 3.227273751719622 }, "002290": { "activation_energy_pred": 98.66041097740526, "activation_energy_ref": 83.3561876261374, "activation_energy_abs_error": 15.304223351267865, "enthalpy_of_reaction_pred": 35.76186547183897, "enthalpy_of_reaction_ref": 35.29534061180311, "enthalpy_of_reaction_abs_error": 0.4665248600358609 }, "005889": { "activation_energy_pred": 104.13278711700696, "activation_energy_ref": 95.94167844721233, "activation_energy_abs_error": 8.19110866979463, "enthalpy_of_reaction_pred": 112.91561302004266, "enthalpy_of_reaction_ref": 88.5939485853014, "enthalpy_of_reaction_abs_error": 24.32166443474125 }, "001415": { "activation_energy_pred": 97.44432739084004, "activation_energy_ref": 77.1169997707475, "activation_energy_abs_error": 20.327327620092547, "enthalpy_of_reaction_pred": 80.66687790941796, "enthalpy_of_reaction_ref": 49.581691470200894, "enthalpy_of_reaction_abs_error": 31.08518643921707 }, "004167": { "activation_energy_pred": 113.16333375062095, "activation_energy_ref": 92.3783387952135, "activation_energy_abs_error": 20.784994955407456, "enthalpy_of_reaction_pred": 114.51453773572575, "enthalpy_of_reaction_ref": 79.17824821229442, "enthalpy_of_reaction_abs_error": 35.33628952343133 }, "006254": { "activation_energy_pred": 109.09846176218707, "activation_energy_ref": 103.030816119659, "activation_energy_abs_error": 6.067645642528078, "enthalpy_of_reaction_pred": 81.95052169525297, "enthalpy_of_reaction_ref": 93.13947224241565, "enthalpy_of_reaction_abs_error": 11.188950547162676 }, "007386": { "activation_energy_pred": 105.55155130132334, "activation_energy_ref": 90.80926120199729, "activation_energy_abs_error": 14.742290099326055, "enthalpy_of_reaction_pred": 13.354399385891156, "enthalpy_of_reaction_ref": 13.663293649617117, "enthalpy_of_reaction_abs_error": 0.3088942637259606 }, "010331": { "activation_energy_pred": 134.98527810972882, "activation_energy_ref": 117.57131464363192, "activation_energy_abs_error": 17.413963466096902, "enthalpy_of_reaction_pred": 21.033742034458555, "enthalpy_of_reaction_ref": 22.06848392705433, "enthalpy_of_reaction_abs_error": 1.0347418925957754 }, "003726": { "activation_energy_pred": 77.46902847802266, "activation_energy_ref": 74.00793742830865, "activation_energy_abs_error": 3.461091049714014, "enthalpy_of_reaction_pred": 18.87181565829087, "enthalpy_of_reaction_ref": 16.46684529740014, "enthalpy_of_reaction_abs_error": 2.4049703608907294 }, "001071": { "activation_energy_pred": 181.59055556182284, "activation_energy_ref": 137.49467388997437, "activation_energy_abs_error": 44.095881671848474, "enthalpy_of_reaction_pred": 127.22711522868485, "enthalpy_of_reaction_ref": 83.46965953268227, "enthalpy_of_reaction_abs_error": 43.75745569600258 }, "004503": { "activation_energy_pred": 132.81209170038346, "activation_energy_ref": 112.97393517423188, "activation_energy_abs_error": 19.83815652615158, "enthalpy_of_reaction_pred": 28.645524483756162, "enthalpy_of_reaction_ref": 31.08416208511335, "enthalpy_of_reaction_abs_error": 2.438637601357186 }, "000391": { "activation_energy_pred": 124.10808602982434, "activation_energy_ref": 101.96085671993205, "activation_energy_abs_error": 22.147229309892282, "enthalpy_of_reaction_pred": 58.79989341751207, "enthalpy_of_reaction_ref": 23.255595952650765, "enthalpy_of_reaction_abs_error": 35.5442974648613 }, "001243": { "activation_energy_pred": 127.9927974868915, "activation_energy_ref": 103.51775058972999, "activation_energy_abs_error": 24.47504689716152, "enthalpy_of_reaction_pred": 62.08782311450341, "enthalpy_of_reaction_ref": 64.8838729512936, "enthalpy_of_reaction_abs_error": 2.796049836790189 }, "004731": { "activation_energy_pred": 81.43256016762462, "activation_energy_ref": 69.44217659137212, "activation_energy_abs_error": 11.990383576252498, "enthalpy_of_reaction_pred": 18.196213665767573, "enthalpy_of_reaction_ref": 18.279528334736824, "enthalpy_of_reaction_abs_error": 0.08331466896925122 }, "006066": { "activation_energy_pred": 133.78045455634128, "activation_energy_ref": 104.96027289269841, "activation_energy_abs_error": 28.82018166364287, "enthalpy_of_reaction_pred": 94.56175888935104, "enthalpy_of_reaction_ref": 50.58203346541268, "enthalpy_of_reaction_abs_error": 43.97972542393836 }, "009812": { "activation_energy_pred": 83.07652501613484, "activation_energy_ref": 65.98149924268364, "activation_energy_abs_error": 17.095025773451198, "enthalpy_of_reaction_pred": 26.528638240444707, "enthalpy_of_reaction_ref": 26.078087655478157, "enthalpy_of_reaction_abs_error": 0.45055058496654965 }, "010103": { "activation_energy_pred": 162.27959860838018, "activation_energy_ref": 113.59061582016875, "activation_energy_abs_error": 48.68898278821143, "enthalpy_of_reaction_pred": 79.36071405716939, "enthalpy_of_reaction_ref": 60.22443555822247, "enthalpy_of_reaction_abs_error": 19.136278498946922 }, "003514": { "activation_energy_pred": 93.77355656470172, "activation_energy_ref": 74.83538281123037, "activation_energy_abs_error": 18.938173753471347, "enthalpy_of_reaction_pred": 49.75808675063308, "enthalpy_of_reaction_ref": 51.232845040707616, "enthalpy_of_reaction_abs_error": 1.4747582900745329 }, "007988": { "activation_energy_pred": 130.2110240290931, "activation_energy_ref": 115.27535300623276, "activation_energy_abs_error": 14.935671022860333, "enthalpy_of_reaction_pred": 112.60033209019457, "enthalpy_of_reaction_ref": 100.10242749063764, "enthalpy_of_reaction_abs_error": 12.497904599556932 }, "005842": { "activation_energy_pred": 86.64595554339758, "activation_energy_ref": 69.0607245775027, "activation_energy_abs_error": 17.58523096589488, "enthalpy_of_reaction_pred": 38.77955437185301, "enthalpy_of_reaction_ref": -3.531058620501426, "enthalpy_of_reaction_abs_error": 42.310612992354436 }, "004990": { "activation_energy_pred": 102.22984150468255, "activation_energy_ref": 76.32101827656152, "activation_energy_abs_error": 25.908823228121037, "enthalpy_of_reaction_pred": 19.06323622286436, "enthalpy_of_reaction_ref": 22.15934980555903, "enthalpy_of_reaction_abs_error": 3.09611358269467 }, "007729": { "activation_energy_pred": 65.17307221380179, "activation_energy_ref": 125.10890138047398, "activation_energy_abs_error": 59.93582916667219, "enthalpy_of_reaction_pred": 102.60142260056455, "enthalpy_of_reaction_ref": 101.02955463231774, "enthalpy_of_reaction_abs_error": 1.5718679682468064 }, "008761": { "activation_energy_pred": 56.7505673734704, "activation_energy_ref": 71.05726185988169, "activation_energy_abs_error": 14.306694486411288, "enthalpy_of_reaction_pred": 9.638588426925708, "enthalpy_of_reaction_ref": 6.092589787644101, "enthalpy_of_reaction_abs_error": 3.5459986392816063 }, "003389": { "activation_energy_pred": 82.49100328926579, "activation_energy_ref": 65.756721780519, "activation_energy_abs_error": 16.73428150874679, "enthalpy_of_reaction_pred": -11.383893574326066, "enthalpy_of_reaction_ref": -10.400650377065176, "enthalpy_of_reaction_abs_error": 0.9832431972608902 }, "003987": { "activation_energy_pred": 85.8014530526998, "activation_energy_ref": 94.297339001816, "activation_energy_abs_error": 8.4958859491162, "enthalpy_of_reaction_pred": -0.47292139480123296, "enthalpy_of_reaction_ref": -0.9972516366397031, "enthalpy_of_reaction_abs_error": 0.5243302418384701 }, "002855": { "activation_energy_pred": 102.33118180357269, "activation_energy_ref": 95.54770692947204, "activation_energy_abs_error": 6.783474874100648, "enthalpy_of_reaction_pred": 25.042313856858527, "enthalpy_of_reaction_ref": 25.927467126690317, "enthalpy_of_reaction_abs_error": 0.8851532698317897 }, "008553": { "activation_energy_pred": 108.50168000211124, "activation_energy_ref": 99.52036183467135, "activation_energy_abs_error": 8.981318167439895, "enthalpy_of_reaction_pred": 0.720642125379527, "enthalpy_of_reaction_ref": -0.5095374233205803, "enthalpy_of_reaction_abs_error": 1.2301795487001073 }, "009481": { "activation_energy_pred": 110.34832544837263, "activation_energy_ref": 95.80598655648646, "activation_energy_abs_error": 14.542338891886175, "enthalpy_of_reaction_pred": 83.90976747358218, "enthalpy_of_reaction_ref": 84.56586884500575, "enthalpy_of_reaction_abs_error": 0.6561013714235742 }, "002069": { "activation_energy_pred": 103.28828462632373, "activation_energy_ref": 93.5509227848379, "activation_energy_abs_error": 9.737361841485836, "enthalpy_of_reaction_pred": 35.87446580393589, "enthalpy_of_reaction_ref": 37.72675430570962, "enthalpy_of_reaction_abs_error": 1.852288501773728 }, "006891": { "activation_energy_pred": 103.72742592147551, "activation_energy_ref": 93.30709457505145, "activation_energy_abs_error": 10.420331346424064, "enthalpy_of_reaction_pred": 16.304528086649952, "enthalpy_of_reaction_ref": 20.511752770427847, "enthalpy_of_reaction_abs_error": 4.207224683777895 }, "011826": { "activation_energy_pred": 54.11571960253059, "activation_energy_ref": 36.669536799163325, "activation_energy_abs_error": 17.446182803367265, "enthalpy_of_reaction_pred": -5.359775807504775, "enthalpy_of_reaction_ref": -5.526731508667581, "enthalpy_of_reaction_abs_error": 0.16695570116280578 }, "008137": { "activation_energy_pred": 102.10598113937886, "activation_energy_ref": 74.8581957918359, "activation_energy_abs_error": 27.24778534754296, "enthalpy_of_reaction_pred": 80.98215883926605, "enthalpy_of_reaction_ref": 47.86691063767648, "enthalpy_of_reaction_abs_error": 33.115248201589566 }, "007943": { "activation_energy_pred": 126.27001240593381, "activation_energy_ref": 90.71581337301177, "activation_energy_abs_error": 35.55419903292204, "enthalpy_of_reaction_pred": 76.32050509072724, "enthalpy_of_reaction_ref": 66.8948000294622, "enthalpy_of_reaction_abs_error": 9.425705061265035 }, "001288": { "activation_energy_pred": 110.01052445208188, "activation_energy_ref": 88.30388209049124, "activation_energy_abs_error": 21.70664236159064, "enthalpy_of_reaction_pred": 97.21912672664621, "enthalpy_of_reaction_ref": 69.0865132707113, "enthalpy_of_reaction_abs_error": 28.132613455934916 }, "005628": { "activation_energy_pred": 71.10710971493972, "activation_energy_ref": 61.836341424583225, "activation_energy_abs_error": 9.2707682903565, "enthalpy_of_reaction_pred": 54.75754149546265, "enthalpy_of_reaction_ref": 35.1071848521824, "enthalpy_of_reaction_abs_error": 19.650356643280247 }, "000168": { "activation_energy_pred": 70.78056875188486, "activation_energy_ref": 57.99904695956502, "activation_energy_abs_error": 12.781521792319836, "enthalpy_of_reaction_pred": 36.45998753080494, "enthalpy_of_reaction_ref": 34.039530733949505, "enthalpy_of_reaction_abs_error": 2.420456796855433 }, "000954": { "activation_energy_pred": 78.62881189858308, "activation_energy_ref": 76.02388847264228, "activation_energy_abs_error": 2.6049234259407967, "enthalpy_of_reaction_pred": 16.845009680691874, "enthalpy_of_reaction_ref": 15.003629176033428, "enthalpy_of_reaction_abs_error": 1.8413805046584457 }, "001886": { "activation_energy_pred": 126.12363197421655, "activation_energy_ref": 130.81249473363278, "activation_energy_abs_error": 4.688862759416224, "enthalpy_of_reaction_pred": 84.48402916727355, "enthalpy_of_reaction_ref": 95.83768726719427, "enthalpy_of_reaction_abs_error": 11.353658099920722 }, "011228": { "activation_energy_pred": 91.22878905947437, "activation_energy_ref": 87.19762095526676, "activation_energy_abs_error": 4.031168104207609, "enthalpy_of_reaction_pred": 86.45453497883864, "enthalpy_of_reaction_ref": 74.91995916256565, "enthalpy_of_reaction_abs_error": 11.53457581627299 }, "008305": { "activation_energy_pred": 51.25567116745515, "activation_energy_ref": 47.73283470934257, "activation_energy_abs_error": 3.522836458112579, "enthalpy_of_reaction_pred": 5.855217268690467, "enthalpy_of_reaction_ref": 5.846331421955256, "enthalpy_of_reaction_abs_error": 0.00888584673521109 }, "006059": { "activation_energy_pred": 80.63309780976851, "activation_energy_ref": 91.4338339715905, "activation_energy_abs_error": 10.800736161821987, "enthalpy_of_reaction_pred": 28.746864782617195, "enthalpy_of_reaction_ref": 23.71291241594008, "enthalpy_of_reaction_abs_error": 5.033952366677113 }, "006865": { "activation_energy_pred": 74.94678103920887, "activation_energy_ref": 69.56792666166439, "activation_energy_abs_error": 5.378854377544485, "enthalpy_of_reaction_pred": 12.76887765902211, "enthalpy_of_reaction_ref": 14.460188985889545, "enthalpy_of_reaction_abs_error": 1.6913113268674351 }, "009011": { "activation_energy_pred": 73.03257539367769, "activation_energy_ref": 32.12213858310133, "activation_energy_abs_error": 40.91043681057636, "enthalpy_of_reaction_pred": 21.07878216728568, "enthalpy_of_reaction_ref": 23.669891120982356, "enthalpy_of_reaction_abs_error": 2.5911089536966756 }, "010900": { "activation_energy_pred": 91.6341502550058, "activation_energy_ref": 87.76385799903073, "activation_energy_abs_error": 3.870292255975073, "enthalpy_of_reaction_pred": 103.32206472594407, "enthalpy_of_reaction_ref": 70.85557674555457, "enthalpy_of_reaction_abs_error": 32.4664879803895 }, "001872": { "activation_energy_pred": 125.44802998166415, "activation_energy_ref": 129.13482562580612, "activation_energy_abs_error": 3.6867956441419665, "enthalpy_of_reaction_pred": 100.63091678899946, "enthalpy_of_reaction_ref": 94.42468363634543, "enthalpy_of_reaction_abs_error": 6.206233152654022 }, "009223": { "activation_energy_pred": 91.38642952439841, "activation_energy_ref": 83.06307670657407, "activation_energy_abs_error": 8.323352817824343, "enthalpy_of_reaction_pred": 84.13496813777601, "enthalpy_of_reaction_ref": 73.686399075581, "enthalpy_of_reaction_abs_error": 10.44856906219502 }, "003719": { "activation_energy_pred": 92.9853542400524, "activation_energy_ref": 70.24439509035437, "activation_energy_abs_error": 22.74095914969803, "enthalpy_of_reaction_pred": 88.53764112250064, "enthalpy_of_reaction_ref": 67.03863598877797, "enthalpy_of_reaction_abs_error": 21.499005133722676 }, "004964": { "activation_energy_pred": 72.17681286981679, "activation_energy_ref": 45.93114507282735, "activation_energy_abs_error": 26.245667796989437, "enthalpy_of_reaction_pred": 12.735097559401765, "enthalpy_of_reaction_ref": 12.019214997184463, "enthalpy_of_reaction_abs_error": 0.7158825622173026 }, "004158": { "activation_energy_pred": 112.20623092786991, "activation_energy_ref": 116.43548758479301, "activation_energy_abs_error": 4.2292566569230985, "enthalpy_of_reaction_pred": 30.85249099272187, "enthalpy_of_reaction_ref": 31.346995610918384, "enthalpy_of_reaction_abs_error": 0.49450461819651537 }, "008795": { "activation_energy_pred": 93.7285164318746, "activation_energy_ref": 79.99701281770831, "activation_energy_abs_error": 13.731503614166286, "enthalpy_of_reaction_pred": 88.39126069081249, "enthalpy_of_reaction_ref": 72.83132740086876, "enthalpy_of_reaction_abs_error": 15.559933289943729 }, "009647": { "activation_energy_pred": 95.84540267518605, "activation_energy_ref": 80.84590277131065, "activation_energy_abs_error": 14.999499903875403, "enthalpy_of_reaction_pred": 48.55326319730375, "enthalpy_of_reaction_ref": 23.277720743615646, "enthalpy_of_reaction_abs_error": 25.275542453688104 }, "010558": { "activation_energy_pred": 162.8876404016628, "activation_energy_ref": 103.79056716346531, "activation_energy_abs_error": 59.09707323819748, "enthalpy_of_reaction_pred": 75.68994323103107, "enthalpy_of_reaction_ref": 66.81833643405116, "enthalpy_of_reaction_abs_error": 8.871606796979904 }, "003973": { "activation_energy_pred": 107.48827701329719, "activation_energy_ref": 103.21391390205827, "activation_energy_abs_error": 4.274363111238927, "enthalpy_of_reaction_pred": 94.43789852404734, "enthalpy_of_reaction_ref": 76.73672847868875, "enthalpy_of_reaction_abs_error": 17.701170045358595 }, "009475": { "activation_energy_pred": 100.82233735354384, "activation_energy_ref": 61.91546892313636, "activation_energy_abs_error": 38.906868430407485, "enthalpy_of_reaction_pred": 28.8031649486511, "enthalpy_of_reaction_ref": -7.640109482046682, "enthalpy_of_reaction_abs_error": 36.443274430697784 }, "001618": { "activation_energy_pred": 92.85023384157103, "activation_energy_ref": 49.7963408670621, "activation_energy_abs_error": 43.053892974508926, "enthalpy_of_reaction_pred": 63.30390670109773, "enthalpy_of_reaction_ref": 24.71827580445097, "enthalpy_of_reaction_abs_error": 38.58563089664676 }, "005218": { "activation_energy_pred": 93.32315523634315, "activation_energy_ref": 68.07285395616782, "activation_energy_abs_error": 25.250301280175336, "enthalpy_of_reaction_pred": 18.995676023623673, "enthalpy_of_reaction_ref": 1.680403040983947, "enthalpy_of_reaction_abs_error": 17.315272982639726 }, "008507": { "activation_energy_pred": 99.1333323722065, "activation_energy_ref": 77.50049985008081, "activation_energy_abs_error": 21.632832522125682, "enthalpy_of_reaction_pred": 66.18647520261584, "enthalpy_of_reaction_ref": 63.154489911103155, "enthalpy_of_reaction_abs_error": 3.031985291512683 }, "002801": { "activation_energy_pred": 92.89527397439815, "activation_energy_ref": 71.41238935032743, "activation_energy_abs_error": 21.48288462407072, "enthalpy_of_reaction_pred": 29.25356627703877, "enthalpy_of_reaction_ref": 23.78934463582118, "enthalpy_of_reaction_abs_error": 5.464221641217591 }, "008735": { "activation_energy_pred": 103.29954465953051, "activation_energy_ref": 87.59419983750558, "activation_energy_abs_error": 15.705344822024927, "enthalpy_of_reaction_pred": 10.809631880634697, "enthalpy_of_reaction_ref": 9.797188719618134, "enthalpy_of_reaction_abs_error": 1.012443161016563 }, "011618": { "activation_energy_pred": 194.7535343831987, "activation_energy_ref": 163.06928046690882, "activation_energy_abs_error": 31.68425391628989, "enthalpy_of_reaction_pred": 125.50433014772716, "enthalpy_of_reaction_ref": 106.98326490682666, "enthalpy_of_reaction_abs_error": 18.521065240900498 }, "005816": { "activation_energy_pred": 115.96708201969159, "activation_energy_ref": 131.5591081768216, "activation_energy_abs_error": 15.592026157130022, "enthalpy_of_reaction_pred": 83.95480760643841, "enthalpy_of_reaction_ref": 79.32221136786393, "enthalpy_of_reaction_abs_error": 4.632596238574479 }, "000558": { "activation_energy_pred": 160.23027256433852, "activation_energy_ref": 133.06269769155188, "activation_energy_abs_error": 27.167574872786645, "enthalpy_of_reaction_pred": 98.06362921732944, "enthalpy_of_reaction_ref": 88.35647221430554, "enthalpy_of_reaction_abs_error": 9.707157003023895 }, "009283": { "activation_energy_pred": 123.16224324025097, "activation_energy_ref": 96.16846437889035, "activation_energy_abs_error": 26.993778861360624, "enthalpy_of_reaction_pred": 5.224655408994295, "enthalpy_of_reaction_ref": -0.6975214963022154, "enthalpy_of_reaction_abs_error": 5.92217690529651 }, "008351": { "activation_energy_pred": 57.40364929958014, "activation_energy_ref": 40.304762302374, "activation_energy_abs_error": 17.098886997206137, "enthalpy_of_reaction_pred": -8.64770550452522, "enthalpy_of_reaction_ref": -8.025826426630374, "enthalpy_of_reaction_abs_error": 0.621879077894846 }, "007319": { "activation_energy_pred": 61.727502051828196, "activation_energy_ref": 53.73504299300839, "activation_energy_abs_error": 7.992459058819804, "enthalpy_of_reaction_pred": -0.9233227231597994, "enthalpy_of_reaction_ref": -0.7244826281093992, "enthalpy_of_reaction_abs_error": 0.19884009505040012 }, "000900": { "activation_energy_pred": 82.33336282434175, "activation_energy_ref": 70.93985283360234, "activation_energy_abs_error": 11.393509990739403, "enthalpy_of_reaction_pred": 71.42239064480236, "enthalpy_of_reaction_ref": 54.31482250645058, "enthalpy_of_reaction_abs_error": 17.10756813835178 }, "002459": { "activation_energy_pred": 100.81107732033706, "activation_energy_ref": 60.346606628299924, "activation_energy_abs_error": 40.46447069203714, "enthalpy_of_reaction_pred": 20.79728133705794, "enthalpy_of_reaction_ref": 21.02753384996322, "enthalpy_of_reaction_abs_error": 0.23025251290528104 }, "011872": { "activation_energy_pred": 89.35962354677031, "activation_energy_ref": 66.75478811268113, "activation_energy_abs_error": 22.604835434089182, "enthalpy_of_reaction_pred": -10.291670353035443, "enthalpy_of_reaction_ref": -8.877885240246542, "enthalpy_of_reaction_abs_error": 1.4137851127889007 }, "007917": { "activation_energy_pred": 127.9364973208867, "activation_energy_ref": 118.19933463638881, "activation_energy_abs_error": 9.73716268449789, "enthalpy_of_reaction_pred": 9.863789091119543, "enthalpy_of_reaction_ref": 8.460871324496111, "enthalpy_of_reaction_abs_error": 1.4029177666234318 }, "008163": { "activation_energy_pred": 69.78968582951347, "activation_energy_ref": 56.261468206648715, "activation_energy_abs_error": 13.528217622864759, "enthalpy_of_reaction_pred": 48.91358425997896, "enthalpy_of_reaction_ref": 36.56069296313217, "enthalpy_of_reaction_abs_error": 12.352891296846792 }, "009277": { "activation_energy_pred": 92.60251311096363, "activation_energy_ref": 86.13454759330489, "activation_energy_abs_error": 6.46796551765874, "enthalpy_of_reaction_pred": 35.85194573752233, "enthalpy_of_reaction_ref": 22.4574737099465, "enthalpy_of_reaction_abs_error": 13.39447202757583 }, "011288": { "activation_energy_pred": 125.14400908502284, "activation_energy_ref": 99.32263969353517, "activation_energy_abs_error": 25.82136939148768, "enthalpy_of_reaction_pred": 12.543676994828274, "enthalpy_of_reaction_ref": 9.850581741833594, "enthalpy_of_reaction_abs_error": 2.6930952529946808 }, "004568": { "activation_energy_pred": 132.9134319992736, "activation_energy_ref": 86.71491514588706, "activation_energy_abs_error": 46.198516853386536, "enthalpy_of_reaction_pred": 81.9955618280801, "enthalpy_of_reaction_ref": 49.57555831834907, "enthalpy_of_reaction_abs_error": 32.42000350973103 }, "001826": { "activation_energy_pred": 84.28134856952238, "activation_energy_ref": 65.93478831768152, "activation_energy_abs_error": 18.346560251840856, "enthalpy_of_reaction_pred": 17.272890942636877, "enthalpy_of_reaction_ref": 18.4468718021526, "enthalpy_of_reaction_abs_error": 1.1739808595157228 }, "005688": { "activation_energy_pred": 73.57305698771961, "activation_energy_ref": 68.89562947649392, "activation_energy_abs_error": 4.677427511225687, "enthalpy_of_reaction_pred": 23.668589805369265, "enthalpy_of_reaction_ref": 20.39466207960504, "enthalpy_of_reaction_abs_error": 3.2739277257642243 }, "001228": { "activation_energy_pred": 99.15585243862006, "activation_energy_ref": 76.49667197713279, "activation_energy_abs_error": 22.659180461487267, "enthalpy_of_reaction_pred": 81.38752003476839, "enthalpy_of_reaction_ref": 74.18869102373719, "enthalpy_of_reaction_abs_error": 7.198829011031194 }, "009045": { "activation_energy_pred": 132.778311600734, "activation_energy_ref": 116.50173507534782, "activation_energy_abs_error": 16.27657652538619, "enthalpy_of_reaction_pred": 42.878206459921785, "enthalpy_of_reaction_ref": 39.06576917579514, "enthalpy_of_reaction_abs_error": 3.812437284126645 }, "011886": { "activation_energy_pred": 162.50479927257402, "activation_energy_ref": 144.59632723842515, "activation_energy_abs_error": 17.908472034148872, "enthalpy_of_reaction_pred": 64.88031135036726, "enthalpy_of_reaction_ref": 67.91727792253369, "enthalpy_of_reaction_abs_error": 3.0369665721664205 }, "006831": { "activation_energy_pred": 109.17728199463454, "activation_energy_ref": 88.17431356254383, "activation_energy_abs_error": 21.00296843209071, "enthalpy_of_reaction_pred": 17.993533068016404, "enthalpy_of_reaction_ref": 16.106190578255337, "enthalpy_of_reaction_abs_error": 1.8873424897610676 }, "010954": { "activation_energy_pred": 86.34193464677082, "activation_energy_ref": 84.96213209000416, "activation_energy_abs_error": 1.3798025567666627, "enthalpy_of_reaction_pred": 10.336710485891672, "enthalpy_of_reaction_ref": 12.331198891071836, "enthalpy_of_reaction_abs_error": 1.9944884051801637 }, "008197": { "activation_energy_pred": 77.9419498728239, "activation_energy_ref": 77.62848943876452, "activation_energy_abs_error": 0.3134604340593796, "enthalpy_of_reaction_pred": -2.004285911214538, "enthalpy_of_reaction_ref": -7.338190212234622, "enthalpy_of_reaction_abs_error": 5.333904301020084 }, "009879": { "activation_energy_pred": 110.25824518268928, "activation_energy_ref": 80.61884104923229, "activation_energy_abs_error": 29.639404133456992, "enthalpy_of_reaction_pred": 94.53923882290837, "enthalpy_of_reaction_ref": 45.56329156525317, "enthalpy_of_reaction_abs_error": 48.97594725765521 }, "010168": { "activation_energy_pred": 114.53705780213932, "activation_energy_ref": 76.62051655212417, "activation_energy_abs_error": 37.91654125001514, "enthalpy_of_reaction_pred": 102.37622193639982, "enthalpy_of_reaction_ref": 70.25441553775454, "enthalpy_of_reaction_abs_error": 32.121806398645276 }, "009421": { "activation_energy_pred": 126.49521307012765, "activation_energy_ref": 120.58941635355586, "activation_energy_abs_error": 5.9057967165717855, "enthalpy_of_reaction_pred": 88.03093962810817, "enthalpy_of_reaction_ref": 94.85121134837391, "enthalpy_of_reaction_abs_error": 6.820271720265737 }, "003927": { "activation_energy_pred": 126.11237194100977, "activation_energy_ref": 83.22108873192337, "activation_energy_abs_error": 42.891283209086396, "enthalpy_of_reaction_pred": 10.201590087381192, "enthalpy_of_reaction_ref": 9.070039678364992, "enthalpy_of_reaction_abs_error": 1.1315504090161994 }, "006469": { "activation_energy_pred": 69.40684470036649, "activation_energy_ref": 70.01108036207734, "activation_energy_abs_error": 0.6042356617108453, "enthalpy_of_reaction_pred": 5.314735674648546, "enthalpy_of_reaction_ref": 9.049015727185179, "enthalpy_of_reaction_abs_error": 3.734280052536633 }, "003329": { "activation_energy_pred": 119.39013211522251, "activation_energy_ref": 99.79191855769022, "activation_energy_abs_error": 19.59821355753229, "enthalpy_of_reaction_pred": 102.87166339758551, "enthalpy_of_reaction_ref": 97.20060723522329, "enthalpy_of_reaction_abs_error": 5.67105616236222 }, "009613": { "activation_energy_pred": 79.31567392431316, "activation_energy_ref": 78.2333060145611, "activation_energy_abs_error": 1.0823679097520653, "enthalpy_of_reaction_pred": 39.274995833053254, "enthalpy_of_reaction_ref": 40.235650921444176, "enthalpy_of_reaction_abs_error": 0.9606550883909222 }, "007789": { "activation_energy_pred": 79.33819399075583, "activation_energy_ref": 72.68651290325215, "activation_energy_abs_error": 6.651681087503675, "enthalpy_of_reaction_pred": 8.737785770208575, "enthalpy_of_reaction_ref": 10.446438172919443, "enthalpy_of_reaction_abs_error": 1.708652402710868 }, "004930": { "activation_energy_pred": 83.36928587956936, "activation_energy_ref": 78.33384645730257, "activation_energy_abs_error": 5.035439422266791, "enthalpy_of_reaction_pred": 12.070755600056145, "enthalpy_of_reaction_ref": 13.918457943189424, "enthalpy_of_reaction_abs_error": 1.8477023431332782 }, "002466": { "activation_energy_pred": 85.09207096055616, "activation_energy_ref": 65.91385071183322, "activation_energy_abs_error": 19.178220248722937, "enthalpy_of_reaction_pred": 17.396751307911472, "enthalpy_of_reaction_ref": 18.237396095180884, "enthalpy_of_reaction_abs_error": 0.8406447872694116 }, "007928": { "activation_energy_pred": 98.32260998114361, "activation_energy_ref": 77.09094062104123, "activation_energy_abs_error": 21.231669360102387, "enthalpy_of_reaction_pred": 74.00093824966461, "enthalpy_of_reaction_ref": 62.980982230074005, "enthalpy_of_reaction_abs_error": 11.019956019590609 }, "011071": { "activation_energy_pred": 195.78945743842633, "activation_energy_ref": 146.18107575079193, "activation_energy_abs_error": 49.60838168763439, "enthalpy_of_reaction_pred": 158.2710267859802, "enthalpy_of_reaction_ref": 116.32408639675123, "enthalpy_of_reaction_abs_error": 41.946940389228985 }, "007114": { "activation_energy_pred": 101.92582060804125, "activation_energy_ref": 72.02205061280984, "activation_energy_abs_error": 29.903769995231414, "enthalpy_of_reaction_pred": 5.990337667200947, "enthalpy_of_reaction_ref": 7.986072636122117, "enthalpy_of_reaction_abs_error": 1.9957349689211696 }, "008960": { "activation_energy_pred": 119.04107108575408, "activation_energy_ref": 102.47646730521228, "activation_energy_abs_error": 16.564603780541802, "enthalpy_of_reaction_pred": 79.74355518625816, "enthalpy_of_reaction_ref": 66.23284796514781, "enthalpy_of_reaction_abs_error": 13.510707221110351 }, "004791": { "activation_energy_pred": 43.069627024495276, "activation_energy_ref": 67.16343105238047, "activation_energy_abs_error": 24.0938040278852, "enthalpy_of_reaction_pred": 17.28415097584366, "enthalpy_of_reaction_ref": 19.622254797664937, "enthalpy_of_reaction_abs_error": 2.338103821821278 }, "005643": { "activation_energy_pred": 82.53604342209292, "activation_energy_ref": 101.88927759538637, "activation_energy_abs_error": 19.35323417329346, "enthalpy_of_reaction_pred": 14.60426307207672, "enthalpy_of_reaction_ref": 5.612100090656895, "enthalpy_of_reaction_abs_error": 8.992162981419824 }, "000331": { "activation_energy_pred": 93.13173467179877, "activation_energy_ref": 112.35793550143717, "activation_energy_abs_error": 19.2262008296384, "enthalpy_of_reaction_pred": 27.801021993072936, "enthalpy_of_reaction_ref": 25.026977698435076, "enthalpy_of_reaction_abs_error": 2.7740442946378607 }, "005471": { "activation_energy_pred": 109.1998020610481, "activation_energy_ref": 77.66019862081157, "activation_energy_abs_error": 31.539603440236533, "enthalpy_of_reaction_pred": 16.67610918256105, "enthalpy_of_reaction_ref": 18.201449843792943, "enthalpy_of_reaction_abs_error": 1.525340661231894 }, "000103": { "activation_energy_pred": 70.7580486854713, "activation_energy_ref": 60.039914709865116, "activation_energy_abs_error": 10.718133975606179, "enthalpy_of_reaction_pred": 5.157095209724503, "enthalpy_of_reaction_ref": -20.870921421679668, "enthalpy_of_reaction_abs_error": 26.02801663140417 }, "002654": { "activation_energy_pred": 85.10333099373383, "activation_energy_ref": 70.72650269503356, "activation_energy_abs_error": 14.376828298700275, "enthalpy_of_reaction_pred": 58.349492089124396, "enthalpy_of_reaction_ref": 63.48880222279695, "enthalpy_of_reaction_abs_error": 5.139310133672552 }, "003786": { "activation_energy_pred": 96.19446370465448, "activation_energy_ref": 83.39617215187172, "activation_energy_abs_error": 12.798291552782757, "enthalpy_of_reaction_pred": 60.73661912945681, "enthalpy_of_reaction_ref": 49.9951319078973, "enthalpy_of_reaction_abs_error": 10.74148722155951 }, "011243": { "activation_energy_pred": 89.24702321467339, "activation_energy_ref": 76.35153544167406, "activation_energy_abs_error": 12.895487772999331, "enthalpy_of_reaction_pred": 10.629471349297091, "enthalpy_of_reaction_ref": 5.180664438928943, "enthalpy_of_reaction_abs_error": 5.448806910368148 }, "010391": { "activation_energy_pred": 113.70381534466287, "activation_energy_ref": 116.64851907410775, "activation_energy_abs_error": 2.944703729444882, "enthalpy_of_reaction_pred": 94.80947961992933, "enthalpy_of_reaction_ref": 91.4688747895998, "enthalpy_of_reaction_abs_error": 3.3406048303295393 }, "007326": { "activation_energy_pred": 88.14353996017599, "activation_energy_ref": 97.93391691334546, "activation_energy_abs_error": 9.79037695316947, "enthalpy_of_reaction_pred": 72.51461386607843, "enthalpy_of_reaction_ref": 76.24832682870328, "enthalpy_of_reaction_abs_error": 3.7337129626248498 }, "005015": { "activation_energy_pred": 91.0261084616941, "activation_energy_ref": 73.70055060595041, "activation_energy_abs_error": 17.325557855743682, "enthalpy_of_reaction_pred": 27.936142391583417, "enthalpy_of_reaction_ref": 18.20052508311346, "enthalpy_of_reaction_abs_error": 9.735617308469955 }, "005829": { "activation_energy_pred": 97.12904646099196, "activation_energy_ref": 87.63003087820834, "activation_energy_abs_error": 9.499015582783613, "enthalpy_of_reaction_pred": 32.22621504421113, "enthalpy_of_reaction_ref": 31.180344035470625, "enthalpy_of_reaction_abs_error": 1.0458710087405052 }, "000567": { "activation_energy_pred": 96.99392606248148, "activation_energy_ref": 67.72464300043066, "activation_energy_abs_error": 29.269283062050818, "enthalpy_of_reaction_pred": 98.70545111026149, "enthalpy_of_reaction_ref": 67.00522311855457, "enthalpy_of_reaction_abs_error": 31.700227991706925 }, "002230": { "activation_energy_pred": 129.56920213616104, "activation_energy_ref": 101.59880171343684, "activation_energy_abs_error": 27.970400422724197, "enthalpy_of_reaction_pred": 23.105588144884678, "enthalpy_of_reaction_ref": 22.786585913505405, "enthalpy_of_reaction_abs_error": 0.3190022313792724 }, "007742": { "activation_energy_pred": 91.94943118482479, "activation_energy_ref": 72.96657934467657, "activation_energy_abs_error": 18.982851840148214, "enthalpy_of_reaction_pred": 90.1027857385634, "enthalpy_of_reaction_ref": 70.1924435828696, "enthalpy_of_reaction_abs_error": 19.910342155693797 }, "006690": { "activation_energy_pred": 94.1563976937905, "activation_energy_ref": 85.51151102958829, "activation_energy_abs_error": 8.644886664202204, "enthalpy_of_reaction_pred": 12.386036529904231, "enthalpy_of_reaction_ref": 11.80071062152274, "enthalpy_of_reaction_abs_error": 0.5853259083814919 }, "011627": { "activation_energy_pred": 87.26525736990152, "activation_energy_ref": 67.27570849467884, "activation_energy_abs_error": 19.98954887522268, "enthalpy_of_reaction_pred": 73.50549678847892, "enthalpy_of_reaction_ref": 44.9430299110536, "enthalpy_of_reaction_abs_error": 28.562466877425322 }, "008538": { "activation_energy_pred": 84.2700885362865, "activation_energy_ref": 123.08690585143631, "activation_energy_abs_error": 38.81681731514982, "enthalpy_of_reaction_pred": 73.79825765188434, "enthalpy_of_reaction_ref": 74.74018548594904, "enthalpy_of_reaction_abs_error": 0.9419278340646997 }, "002002": { "activation_energy_pred": 100.83359738675063, "activation_energy_ref": 102.17543978907634, "activation_energy_abs_error": 1.3418424023257103, "enthalpy_of_reaction_pred": 96.17194363821181, "enthalpy_of_reaction_ref": 93.43167101425934, "enthalpy_of_reaction_abs_error": 2.740272623952478 }, "007570": { "activation_energy_pred": 108.18639907223405, "activation_energy_ref": 113.48558912408771, "activation_energy_abs_error": 5.299190051853657, "enthalpy_of_reaction_pred": 12.971558256773278, "enthalpy_of_reaction_ref": 15.406066674739122, "enthalpy_of_reaction_abs_error": 2.4345084179658443 }, "011415": { "activation_energy_pred": 102.42126206922694, "activation_energy_ref": 91.63022284343606, "activation_energy_abs_error": 10.791039225790882, "enthalpy_of_reaction_pred": 16.28200802023639, "enthalpy_of_reaction_ref": 16.375259289052337, "enthalpy_of_reaction_abs_error": 0.0932512688159477 }, "005227": { "activation_energy_pred": 85.32853165792767, "activation_energy_ref": 96.58660473686177, "activation_energy_abs_error": 11.258073078934103, "enthalpy_of_reaction_pred": 28.881985181127675, "enthalpy_of_reaction_ref": 23.75970968627371, "enthalpy_of_reaction_abs_error": 5.122275494853966 }, "001687": { "activation_energy_pred": 89.34836351356353, "activation_energy_ref": 72.44600233586971, "activation_energy_abs_error": 16.90236117769382, "enthalpy_of_reaction_pred": 55.37684332195204, "enthalpy_of_reaction_ref": 24.682447273866273, "enthalpy_of_reaction_abs_error": 30.694396048085764 }, "000755": { "activation_energy_pred": 155.96271997809527, "activation_energy_ref": 146.5665538025787, "activation_energy_abs_error": 9.396166175516555, "enthalpy_of_reaction_pred": 56.46906654321356, "enthalpy_of_reaction_ref": 57.71319193171803, "enthalpy_of_reaction_abs_error": 1.2441253885044716 }, "004133": { "activation_energy_pred": 128.0040575201274, "activation_energy_ref": 109.12698032669141, "activation_energy_abs_error": 18.87707719343598, "enthalpy_of_reaction_pred": 15.80908662546426, "enthalpy_of_reaction_ref": 14.278706224518828, "enthalpy_of_reaction_abs_error": 1.5303804009454325 }, "001441": { "activation_energy_pred": 107.96119840804022, "activation_energy_ref": 86.96664721376146, "activation_energy_abs_error": 20.994551194278756, "enthalpy_of_reaction_pred": 66.14143506975961, "enthalpy_of_reaction_ref": 45.34326027074712, "enthalpy_of_reaction_abs_error": 20.798174799012486 }, "000593": { "activation_energy_pred": 71.35483044554712, "activation_energy_ref": 55.667226043588016, "activation_energy_abs_error": 15.687604401959106, "enthalpy_of_reaction_pred": 33.41977856436279, "enthalpy_of_reaction_ref": 28.706614994705888, "enthalpy_of_reaction_abs_error": 4.713163569656899 }, "003316": { "activation_energy_pred": 86.52209517807933, "activation_energy_ref": 89.3708327706263, "activation_energy_abs_error": 2.848737592546968, "enthalpy_of_reaction_pred": 25.48145515198121, "enthalpy_of_reaction_ref": 25.712858266895637, "enthalpy_of_reaction_abs_error": 0.23140311491442844 }, "010701": { "activation_energy_pred": 107.55583721253788, "activation_energy_ref": 84.29955389664974, "activation_energy_abs_error": 23.25628331588814, "enthalpy_of_reaction_pred": 90.5982271997782, "enthalpy_of_reaction_ref": 52.10732439043932, "enthalpy_of_reaction_abs_error": 38.49090280933888 }, "006664": { "activation_energy_pred": 120.54991553572472, "activation_energy_ref": 107.77542179371812, "activation_energy_abs_error": 12.774493742006598, "enthalpy_of_reaction_pred": 26.596198439685395, "enthalpy_of_reaction_ref": 30.25950265591382, "enthalpy_of_reaction_abs_error": 3.6633042162284255 }, "003124": { "activation_energy_pred": 104.34672774799401, "activation_energy_ref": 60.74735003977548, "activation_energy_abs_error": 43.599377708218526, "enthalpy_of_reaction_pred": 21.168862432969036, "enthalpy_of_reaction_ref": 21.213996777310967, "enthalpy_of_reaction_abs_error": 0.045134344341931865 }, "007584": { "activation_energy_pred": 69.22668416905799, "activation_energy_ref": 85.60992898436962, "activation_energy_abs_error": 16.383244815311627, "enthalpy_of_reaction_pred": 11.01231247841497, "enthalpy_of_reaction_ref": 13.242030616325792, "enthalpy_of_reaction_abs_error": 2.2297181379108224 }, "003918": { "activation_energy_pred": 100.13547532778466, "activation_energy_ref": 79.04543596250005, "activation_energy_abs_error": 21.09003936528461, "enthalpy_of_reaction_pred": 58.2256317238207, "enthalpy_of_reaction_ref": 61.20683523840853, "enthalpy_of_reaction_abs_error": 2.9812035145878326 }, "010533": { "activation_energy_pred": 85.28349152510054, "activation_energy_ref": 85.58990848361282, "activation_energy_abs_error": 0.3064169585122727, "enthalpy_of_reaction_pred": 37.18062965615536, "enthalpy_of_reaction_ref": 39.652157305012224, "enthalpy_of_reaction_abs_error": 2.4715276488568634 }, "006456": { "activation_energy_pred": 99.94405476324027, "activation_energy_ref": 101.96004873875063, "activation_energy_abs_error": 2.015993975510355, "enthalpy_of_reaction_pred": 28.217643221782055, "enthalpy_of_reaction_ref": 29.180372456554323, "enthalpy_of_reaction_abs_error": 0.9627292347722687 }, "004301": { "activation_energy_pred": 109.35744252597215, "activation_energy_ref": 83.29278501245426, "activation_energy_abs_error": 26.064657513517886, "enthalpy_of_reaction_pred": 101.45289921324002, "enthalpy_of_reaction_ref": 72.1318525930983, "enthalpy_of_reaction_abs_error": 29.321046620141715 }, "001673": { "activation_energy_pred": 81.13979930416099, "activation_energy_ref": 69.85138560735504, "activation_energy_abs_error": 11.288413696805947, "enthalpy_of_reaction_pred": -10.179070020967629, "enthalpy_of_reaction_ref": -5.884852156392299, "enthalpy_of_reaction_abs_error": 4.29421786457533 }, "002492": { "activation_energy_pred": 95.46256154606817, "activation_energy_ref": 61.9727786082658, "activation_energy_abs_error": 33.489782937802374, "enthalpy_of_reaction_pred": 21.67556392736151, "enthalpy_of_reaction_ref": 21.023060021310812, "enthalpy_of_reaction_abs_error": 0.652503906050697 }, "003540": { "activation_energy_pred": 107.3644166479935, "activation_energy_ref": 102.69846835182398, "activation_energy_abs_error": 4.665948296169518, "enthalpy_of_reaction_pred": 94.65183915500529, "enthalpy_of_reaction_ref": 76.4817573952605, "enthalpy_of_reaction_abs_error": 18.17008175974479 }, "011085": { "activation_energy_pred": 124.46840709249955, "activation_energy_ref": 116.83631407859502, "activation_energy_abs_error": 7.632093013904523, "enthalpy_of_reaction_pred": 49.994547448062804, "enthalpy_of_reaction_ref": 49.76885871423292, "enthalpy_of_reaction_abs_error": 0.22568873382988386 }, "009846": { "activation_energy_pred": 114.01909627451096, "activation_energy_ref": 75.02769224415533, "activation_energy_abs_error": 38.991404030355625, "enthalpy_of_reaction_pred": 84.18000827063224, "enthalpy_of_reaction_ref": 60.39085382572375, "enthalpy_of_reaction_abs_error": 23.78915444490849 }, "006032": { "activation_energy_pred": 95.91296287442674, "activation_energy_ref": 74.21196484728716, "activation_energy_abs_error": 21.700998027139576, "enthalpy_of_reaction_pred": 85.8014530527289, "enthalpy_of_reaction_ref": 69.81551541015506, "enthalpy_of_reaction_abs_error": 15.985937642573845 }, "008994": { "activation_energy_pred": 94.04379736172268, "activation_energy_ref": 82.26464234062587, "activation_energy_abs_error": 11.779155021096813, "enthalpy_of_reaction_pred": 74.9918211720651, "enthalpy_of_reaction_ref": 30.96648266495322, "enthalpy_of_reaction_abs_error": 44.02533850711188 }, "010157": { "activation_energy_pred": 84.74300993108773, "activation_energy_ref": 69.83352606088738, "activation_energy_abs_error": 14.909483870200347, "enthalpy_of_reaction_pred": 65.87119427276775, "enthalpy_of_reaction_ref": 41.52335948921973, "enthalpy_of_reaction_abs_error": 24.347834783548024 }, "004765": { "activation_energy_pred": 103.72742592147551, "activation_energy_ref": 84.38662917891634, "activation_energy_abs_error": 19.340796742559178, "enthalpy_of_reaction_pred": 49.76934678386897, "enthalpy_of_reaction_ref": 42.67037428848562, "enthalpy_of_reaction_abs_error": 7.09897249538335 }, "001217": { "activation_energy_pred": 108.63680040059262, "activation_energy_ref": 73.08036400191486, "activation_energy_abs_error": 35.55643639867776, "enthalpy_of_reaction_pred": 28.43158385276911, "enthalpy_of_reaction_ref": 29.26395156988292, "enthalpy_of_reaction_abs_error": 0.8323677171138115 }, "004557": { "activation_energy_pred": 63.664227763802046, "activation_energy_ref": 45.769278821651824, "activation_energy_abs_error": 17.894948942150222, "enthalpy_of_reaction_pred": -11.654134371317923, "enthalpy_of_reaction_ref": -10.585109353007283, "enthalpy_of_reaction_abs_error": 1.06902501831064 }, "001819": { "activation_energy_pred": 88.96552238444565, "activation_energy_ref": 74.17844661819981, "activation_energy_abs_error": 14.787075766245835, "enthalpy_of_reaction_pred": 54.025639336847235, "enthalpy_of_reaction_ref": 33.58639116183622, "enthalpy_of_reaction_abs_error": 20.439248175011016 }, "005485": { "activation_energy_pred": 104.290427581931, "activation_energy_ref": 78.79686673046672, "activation_energy_abs_error": 25.49356085146428, "enthalpy_of_reaction_pred": 45.36667379914434, "enthalpy_of_reaction_ref": 22.982450312993024, "enthalpy_of_reaction_abs_error": 22.384223486151313 }, "001025": { "activation_energy_pred": 81.9955618280801, "activation_energy_ref": 67.9833949538297, "activation_energy_abs_error": 14.012166874250397, "enthalpy_of_reaction_pred": 37.01172915805364, "enthalpy_of_reaction_ref": 36.13341650678194, "enthalpy_of_reaction_abs_error": 0.878312651271699 }, "009248": { "activation_energy_pred": 62.94358563842252, "activation_energy_ref": 53.50975749921054, "activation_energy_abs_error": 9.433828139211982, "enthalpy_of_reaction_pred": 10.989792412001407, "enthalpy_of_reaction_ref": 13.020229055022355, "enthalpy_of_reaction_abs_error": 2.0304366430209484 }, "003772": { "activation_energy_pred": 92.67007331023342, "activation_energy_ref": 74.95914530800655, "activation_energy_abs_error": 17.710928002226865, "enthalpy_of_reaction_pred": 59.68943604102242, "enthalpy_of_reaction_ref": 25.299676614115015, "enthalpy_of_reaction_abs_error": 34.3897594269074 }, "006200": { "activation_energy_pred": 100.43949622442597, "activation_energy_ref": 72.72022164420923, "activation_energy_abs_error": 27.719274580216734, "enthalpy_of_reaction_pred": 78.45991140042315, "enthalpy_of_reaction_ref": 61.78930833621416, "enthalpy_of_reaction_abs_error": 16.67060306420899 }, "010365": { "activation_energy_pred": 124.91880842085811, "activation_energy_ref": 100.90947756133392, "activation_energy_abs_error": 24.009330859524198, "enthalpy_of_reaction_pred": 43.21600745621254, "enthalpy_of_reaction_ref": 40.18993303008028, "enthalpy_of_reaction_abs_error": 3.0260744261322543 }, "009614": { "activation_energy_pred": 92.94031410722528, "activation_energy_ref": 72.05164295461145, "activation_energy_abs_error": 20.888671152613824, "enthalpy_of_reaction_pred": 79.60843478774768, "enthalpy_of_reaction_ref": 51.01645625036326, "enthalpy_of_reaction_abs_error": 28.59197853738442 }, "010739": { "activation_energy_pred": 55.33180318912491, "activation_energy_ref": 42.340531789377565, "activation_energy_abs_error": 12.991271399747347, "enthalpy_of_reaction_pred": 11.395153607532848, "enthalpy_of_reaction_ref": 11.512853273772635, "enthalpy_of_reaction_abs_error": 0.1176996662397869 }, "001479": { "activation_energy_pred": 73.60683708736906, "activation_energy_ref": 52.15804346933146, "activation_energy_abs_error": 21.448793618037598, "enthalpy_of_reaction_pred": 52.07765359172481, "enthalpy_of_reaction_ref": 46.23301006300608, "enthalpy_of_reaction_abs_error": 5.844643528718734 }, "004937": { "activation_energy_pred": 62.729645007435465, "activation_energy_ref": 62.979258461651625, "activation_energy_abs_error": 0.24961345421615988, "enthalpy_of_reaction_pred": 52.100173658138374, "enthalpy_of_reaction_ref": 58.27053057771991, "enthalpy_of_reaction_abs_error": 6.170356919581536 }, "004339": { "activation_energy_pred": 93.19929487103946, "activation_energy_ref": 69.39701266543125, "activation_energy_abs_error": 23.802282205608208, "enthalpy_of_reaction_pred": 71.39987057837425, "enthalpy_of_reaction_ref": 51.88817437028047, "enthalpy_of_reaction_abs_error": 19.51169620809378 }, "000799": { "activation_energy_pred": 104.92098944162717, "activation_energy_ref": 78.17765502512339, "activation_energy_abs_error": 26.743334416503785, "enthalpy_of_reaction_pred": 82.2432825586584, "enthalpy_of_reaction_ref": 70.20094740274362, "enthalpy_of_reaction_abs_error": 12.04233515591477 }, "009426": { "activation_energy_pred": 84.78805006391485, "activation_energy_ref": 58.95670325183892, "activation_energy_abs_error": 25.831346812075935, "enthalpy_of_reaction_pred": 65.21811234662891, "enthalpy_of_reaction_ref": 32.735344771965174, "enthalpy_of_reaction_abs_error": 32.48276757466374 }, "003920": { "activation_energy_pred": 112.99443325249013, "activation_energy_ref": 95.88444544369122, "activation_energy_abs_error": 17.109987808798905, "enthalpy_of_reaction_pred": 79.87867558476864, "enthalpy_of_reaction_ref": 79.58876966428943, "enthalpy_of_reaction_abs_error": 0.2899059204792138 }, "006836": { "activation_energy_pred": 100.68721695503336, "activation_energy_ref": 58.18167053311481, "activation_energy_abs_error": 42.50554642191855, "enthalpy_of_reaction_pred": 83.27920561391511, "enthalpy_of_reaction_ref": 51.76004773355089, "enthalpy_of_reaction_abs_error": 31.51915788036422 }, "011881": { "activation_energy_pred": 89.53978407810791, "activation_energy_ref": 67.3428133513371, "activation_energy_abs_error": 22.196970726770815, "enthalpy_of_reaction_pred": 13.016598389629507, "enthalpy_of_reaction_ref": 14.582192385365488, "enthalpy_of_reaction_abs_error": 1.5655939957359806 }, "009042": { "activation_energy_pred": 96.09312340576435, "activation_energy_ref": 74.18263216898777, "activation_energy_abs_error": 21.91049123677658, "enthalpy_of_reaction_pred": 85.5537323221215, "enthalpy_of_reaction_ref": 69.81678498722613, "enthalpy_of_reaction_abs_error": 15.736947334895376 }, "008190": { "activation_energy_pred": 93.70599636546103, "activation_energy_ref": 87.91858727144427, "activation_energy_abs_error": 5.787409094016766, "enthalpy_of_reaction_pred": 18.601574861299014, "enthalpy_of_reaction_ref": 17.819387012219522, "enthalpy_of_reaction_abs_error": 0.7821878490794916 }, "003578": { "activation_energy_pred": 97.08400632813573, "activation_energy_ref": 86.40341964256368, "activation_energy_abs_error": 10.680586685572052, "enthalpy_of_reaction_pred": 72.67225433100248, "enthalpy_of_reaction_ref": 50.3821791097871, "enthalpy_of_reaction_abs_error": 22.290075221215375 }, "010953": { "activation_energy_pred": 164.10372398825712, "activation_energy_ref": 139.69125748309307, "activation_energy_abs_error": 24.412466505164048, "enthalpy_of_reaction_pred": 82.01808189449366, "enthalpy_of_reaction_ref": 47.49681974516716, "enthalpy_of_reaction_abs_error": 34.5212621493265 }, "009270": { "activation_energy_pred": 44.27445057788282, "activation_energy_ref": 59.5815233856556, "activation_energy_abs_error": 15.307072807772784, "enthalpy_of_reaction_pred": -33.91522002554848, "enthalpy_of_reaction_ref": -32.303473628737265, "enthalpy_of_reaction_abs_error": 1.6117463968112133 }, "002698": { "activation_energy_pred": 87.87329916318413, "activation_energy_ref": 99.23745516006602, "activation_energy_abs_error": 11.364155996881891, "enthalpy_of_reaction_pred": 21.303982831479516, "enthalpy_of_reaction_ref": 23.848178666987224, "enthalpy_of_reaction_abs_error": 2.5441958355077077 }, "006238": { "activation_energy_pred": 75.14946163698914, "activation_energy_ref": 54.71865182110923, "activation_energy_abs_error": 20.43080981587991, "enthalpy_of_reaction_pred": 12.622497227333952, "enthalpy_of_reaction_ref": 13.985981725185411, "enthalpy_of_reaction_abs_error": 1.3634844978514593 }, "001821": { "activation_energy_pred": 101.29525874831597, "activation_energy_ref": 97.5127753658744, "activation_energy_abs_error": 3.782483382441569, "enthalpy_of_reaction_pred": 74.94678103920887, "enthalpy_of_reaction_ref": 56.06506571784848, "enthalpy_of_reaction_abs_error": 18.88171532136039 }, "000309": { "activation_energy_pred": 111.66574933382799, "activation_energy_ref": 105.51853159305756, "activation_energy_abs_error": 6.147217740770429, "enthalpy_of_reaction_pred": 69.36180456753937, "enthalpy_of_reaction_ref": 48.81292022904381, "enthalpy_of_reaction_abs_error": 20.548884338495554 }, "011875": { "activation_energy_pred": 116.24858284991933, "activation_energy_ref": 102.50024966234923, "activation_energy_abs_error": 13.748333187570097, "enthalpy_of_reaction_pred": 50.15218791298685, "enthalpy_of_reaction_ref": 44.3260339415574, "enthalpy_of_reaction_abs_error": 5.826153971429449 }, "008164": { "activation_energy_pred": 118.59066975739552, "activation_energy_ref": 107.00232450236217, "activation_energy_abs_error": 11.588345255033346, "enthalpy_of_reaction_pred": 9.931349290360231, "enthalpy_of_reaction_ref": 7.103797046234831, "enthalpy_of_reaction_abs_error": 2.8275522441253997 }, "007910": { "activation_energy_pred": 93.75103649828816, "activation_energy_ref": 58.582480523356935, "activation_energy_abs_error": 35.16855597493122, "enthalpy_of_reaction_pred": -19.299696920235874, "enthalpy_of_reaction_ref": -20.258056095888605, "enthalpy_of_reaction_abs_error": 0.9583591756527312 }, "011049": { "activation_energy_pred": 101.92582060804125, "activation_energy_ref": 108.76382918661693, "activation_energy_abs_error": 6.838008578575682, "enthalpy_of_reaction_pred": 25.447675052389968, "enthalpy_of_reaction_ref": 27.8064304732834, "enthalpy_of_reaction_abs_error": 2.3587554208934307 }, "008958": { "activation_energy_pred": 120.77511619991856, "activation_energy_ref": 92.74443383314065, "activation_energy_abs_error": 28.03068236677791, "enthalpy_of_reaction_pred": 95.14728061619098, "enthalpy_of_reaction_ref": 81.06547416411922, "enthalpy_of_reaction_abs_error": 14.08180645207176 }, "009284": { "activation_energy_pred": 141.29089670677786, "activation_energy_ref": 115.7248666404339, "activation_energy_abs_error": 25.566030066343956, "enthalpy_of_reaction_pred": 88.77410181990126, "enthalpy_of_reaction_ref": 59.75157298758859, "enthalpy_of_reaction_abs_error": 29.022528832312673 }, "008356": { "activation_energy_pred": 82.44596315643867, "activation_energy_ref": 79.23022889898857, "activation_energy_abs_error": 3.2157342574500944, "enthalpy_of_reaction_pred": 39.74791722782538, "enthalpy_of_reaction_ref": 52.133310309873195, "enthalpy_of_reaction_abs_error": 12.385393082047813 }, "000907": { "activation_energy_pred": 166.23187026471714, "activation_energy_ref": 119.48488877591444, "activation_energy_abs_error": 46.7469814888027, "enthalpy_of_reaction_pred": 121.56331852456788, "enthalpy_of_reaction_ref": 109.14470094253193, "enthalpy_of_reaction_abs_error": 12.41861758203595 }, "005449": { "activation_energy_pred": 116.81158451037481, "activation_energy_ref": 97.36411800046335, "activation_energy_abs_error": 19.447466509911465, "enthalpy_of_reaction_pred": 44.09429004651611, "enthalpy_of_reaction_ref": 41.52695085131563, "enthalpy_of_reaction_abs_error": 2.567339195200475 }, "008732": { "activation_energy_pred": 125.00888868651236, "activation_energy_ref": 111.05593352337019, "activation_energy_abs_error": 13.952955163142178, "enthalpy_of_reaction_pred": 14.773163570207544, "enthalpy_of_reaction_ref": 14.15300974357524, "enthalpy_of_reaction_abs_error": 0.6201538266323041 }, "002208": { "activation_energy_pred": 104.70704881066922, "activation_energy_ref": 77.45208542508772, "activation_energy_abs_error": 27.254963385581505, "enthalpy_of_reaction_pred": 48.823503994295606, "enthalpy_of_reaction_ref": 32.473426719690906, "enthalpy_of_reaction_abs_error": 16.3500772746047 }, "005811": { "activation_energy_pred": 135.03031824255595, "activation_energy_ref": 110.75243725959444, "activation_energy_abs_error": 24.277880982961506, "enthalpy_of_reaction_pred": 88.33496052474948, "enthalpy_of_reaction_ref": 69.73370141815394, "enthalpy_of_reaction_abs_error": 18.601259106595535 }, "008500": { "activation_energy_pred": 89.08938274974935, "activation_energy_ref": 64.97604511628742, "activation_energy_abs_error": 24.113337633461924, "enthalpy_of_reaction_pred": -1.3512039850756992, "enthalpy_of_reaction_ref": -2.2469821401464287, "enthalpy_of_reaction_abs_error": 0.8957781550707296 }, "007548": { "activation_energy_pred": 112.73545248867595, "activation_energy_ref": 104.8697330680152, "activation_energy_abs_error": 7.865719420660753, "enthalpy_of_reaction_pred": 5.584976471669506, "enthalpy_of_reaction_ref": 9.38516739453189, "enthalpy_of_reaction_abs_error": 3.8001909228623845 }, "002806": { "activation_energy_pred": 75.62238303176127, "activation_energy_ref": 69.91722954658326, "activation_energy_abs_error": 5.705153485178016, "enthalpy_of_reaction_pred": 11.89059506871854, "enthalpy_of_reaction_ref": 13.66182584228227, "enthalpy_of_reaction_abs_error": 1.7712307735637296 }, "004550": { "activation_energy_pred": 78.08833030454116, "activation_energy_ref": 71.36184139325633, "activation_energy_abs_error": 6.726488911284832, "enthalpy_of_reaction_pred": 37.12432949015056, "enthalpy_of_reaction_ref": 37.050367641524645, "enthalpy_of_reaction_abs_error": 0.07396184862591326 }, "005482": { "activation_energy_pred": 144.90536736685317, "activation_energy_ref": 106.5234985210991, "activation_energy_abs_error": 38.38186884575407, "enthalpy_of_reaction_pred": 83.99984773926553, "enthalpy_of_reaction_ref": 70.36988192031276, "enthalpy_of_reaction_abs_error": 13.629965818952769 }, "001022": { "activation_energy_pred": 59.396675177587895, "activation_energy_ref": 61.19740251635085, "activation_energy_abs_error": 1.8007273387629539, "enthalpy_of_reaction_pred": -49.57792621929548, "enthalpy_of_reaction_ref": -37.531443118612515, "enthalpy_of_reaction_abs_error": 12.046483100682963 }, "003775": { "activation_energy_pred": 149.7359216135228, "activation_energy_ref": 97.14329002000159, "activation_energy_abs_error": 52.59263159352122, "enthalpy_of_reaction_pred": 81.30869980232092, "enthalpy_of_reaction_ref": 81.06099343288224, "enthalpy_of_reaction_abs_error": 0.2477063694386743 }, "006207": { "activation_energy_pred": 120.20085450625629, "activation_energy_ref": 88.34673408343224, "activation_energy_abs_error": 31.854120422824053, "enthalpy_of_reaction_pred": 67.05349775968352, "enthalpy_of_reaction_ref": 53.92928195471177, "enthalpy_of_reaction_abs_error": 13.124215804971755 }, "010362": { "activation_energy_pred": 114.78477853271761, "activation_energy_ref": 109.69813754648203, "activation_energy_abs_error": 5.0866409862355795, "enthalpy_of_reaction_pred": 93.03039437290863, "enthalpy_of_reaction_ref": 76.44502619229024, "enthalpy_of_reaction_abs_error": 16.58536818061839 }, "006809": { "activation_energy_pred": 111.24912810508977, "activation_energy_ref": 95.92552026710473, "activation_energy_abs_error": 15.323607837985037, "enthalpy_of_reaction_pred": 0.6305618596961722, "enthalpy_of_reaction_ref": -1.0040379003039561, "enthalpy_of_reaction_abs_error": 1.6345997600001283 }, "002495": { "activation_energy_pred": 96.68990516584017, "activation_energy_ref": 73.4078703460691, "activation_energy_abs_error": 23.28203481977107, "enthalpy_of_reaction_pred": -10.58443121649907, "enthalpy_of_reaction_ref": -10.311206999671413, "enthalpy_of_reaction_abs_error": 0.2732242168276571 }, "003547": { "activation_energy_pred": 99.05451213975903, "activation_energy_ref": 62.44834009712213, "activation_energy_abs_error": 36.6061720426369, "enthalpy_of_reaction_pred": 21.95706475758925, "enthalpy_of_reaction_ref": 21.514319851325126, "enthalpy_of_reaction_abs_error": 0.44274490626412444 }, "006035": { "activation_energy_pred": 138.5659686701838, "activation_energy_ref": 119.20634448426426, "activation_energy_abs_error": 19.35962418591953, "enthalpy_of_reaction_pred": 69.21542413585121, "enthalpy_of_reaction_ref": 74.01255395266344, "enthalpy_of_reaction_abs_error": 4.79712981681223 }, "009841": { "activation_energy_pred": 72.19933293623035, "activation_energy_ref": 59.92311104192049, "activation_energy_abs_error": 12.276221894309856, "enthalpy_of_reaction_pred": 46.976858548034215, "enthalpy_of_reaction_ref": 13.80248641554499, "enthalpy_of_reaction_abs_error": 33.174372132489225 }, "011082": { "activation_energy_pred": 105.93439243044122, "activation_energy_ref": 95.83817082599853, "activation_energy_abs_error": 10.09622160444269, "enthalpy_of_reaction_pred": 19.862698580720462, "enthalpy_of_reaction_ref": 21.434275938023347, "enthalpy_of_reaction_abs_error": 1.5715773573028855 }, "010150": { "activation_energy_pred": 87.60305836616317, "activation_energy_ref": 77.13205441276659, "activation_energy_abs_error": 10.471003953396576, "enthalpy_of_reaction_pred": -10.246630220208317, "enthalpy_of_reaction_ref": -7.572877303726273, "enthalpy_of_reaction_abs_error": 2.6737529164820444 }, "008993": { "activation_energy_pred": 78.48243146686582, "activation_energy_ref": 69.17204017331824, "activation_energy_abs_error": 9.310391293547582, "enthalpy_of_reaction_pred": 27.857322159106843, "enthalpy_of_reaction_ref": 28.037211381160887, "enthalpy_of_reaction_abs_error": 0.17988922205404378 }, "004762": { "activation_energy_pred": 70.46528782203677, "activation_energy_ref": 59.251176431716885, "activation_energy_abs_error": 11.214111390319886, "enthalpy_of_reaction_pred": 42.5629255301028, "enthalpy_of_reaction_ref": 38.40127444313839, "enthalpy_of_reaction_abs_error": 4.161651086964412 }, "001210": { "activation_energy_pred": 100.52957649010932, "activation_energy_ref": 76.23056812302093, "activation_energy_abs_error": 24.29900836708839, "enthalpy_of_reaction_pred": 49.84816701631644, "enthalpy_of_reaction_ref": 39.46549238238367, "enthalpy_of_reaction_abs_error": 10.382674633932766 }, "003123": { "activation_energy_pred": 101.7118799770833, "activation_energy_ref": 90.78961626556702, "activation_energy_abs_error": 10.92226371151628, "enthalpy_of_reaction_pred": 25.436415019183187, "enthalpy_of_reaction_ref": 25.499815733463038, "enthalpy_of_reaction_abs_error": 0.06340071427985094 }, "009419": { "activation_energy_pred": 88.70654162066057, "activation_energy_ref": 75.13272552911076, "activation_energy_abs_error": 13.573816091549816, "enthalpy_of_reaction_pred": -0.3603210626752116, "enthalpy_of_reaction_ref": -1.232370893820189, "enthalpy_of_reaction_abs_error": 0.8720498311449774 }, "010534": { "activation_energy_pred": 109.0196415297105, "activation_energy_ref": 72.68516382068628, "activation_energy_abs_error": 36.33447770902421, "enthalpy_of_reaction_pred": 104.44806804685504, "enthalpy_of_reaction_ref": 64.02322472559172, "enthalpy_of_reaction_abs_error": 40.424843321263324 }, "007583": { "activation_energy_pred": 137.23728475149255, "activation_energy_ref": 133.040379564889, "activation_energy_abs_error": 4.196905186603544, "enthalpy_of_reaction_pred": 3.4005300291173626, "enthalpy_of_reaction_ref": 2.942543987213867, "enthalpy_of_reaction_abs_error": 0.4579860419034958 }, "006451": { "activation_energy_pred": 106.81267502074479, "activation_energy_ref": 85.99468157245428, "activation_energy_abs_error": 20.81799344829051, "enthalpy_of_reaction_pred": 11.507753939600661, "enthalpy_of_reaction_ref": 10.13053548251628, "enthalpy_of_reaction_abs_error": 1.377218457084382 }, "004306": { "activation_energy_pred": 98.41269024679787, "activation_energy_ref": 90.0919490615779, "activation_energy_abs_error": 8.320741185219958, "enthalpy_of_reaction_pred": 58.70981315179961, "enthalpy_of_reaction_ref": 53.70026453665923, "enthalpy_of_reaction_abs_error": 5.009548615140375 }, "001674": { "activation_energy_pred": 102.9392235968262, "activation_energy_ref": 111.61987036847859, "activation_energy_abs_error": 8.680646771652391, "enthalpy_of_reaction_pred": 56.930727904778905, "enthalpy_of_reaction_ref": 52.947750245570205, "enthalpy_of_reaction_abs_error": 3.9829776592087 }, "004134": { "activation_energy_pred": 104.40302791402792, "activation_energy_ref": 84.2643053731299, "activation_energy_abs_error": 20.138722540898016, "enthalpy_of_reaction_pred": 28.24016328822472, "enthalpy_of_reaction_ref": 26.556107412587153, "enthalpy_of_reaction_abs_error": 1.6840558756375685 }, "001446": { "activation_energy_pred": 108.7719207991031, "activation_energy_ref": 82.28976179493475, "activation_energy_abs_error": 26.482159004168352, "enthalpy_of_reaction_pred": 82.6711638206034, "enthalpy_of_reaction_ref": 44.04805541233509, "enthalpy_of_reaction_abs_error": 38.62310840826831 }, "000594": { "activation_energy_pred": 69.91354619481717, "activation_energy_ref": 74.11045471412945, "activation_energy_abs_error": 4.196908519312274, "enthalpy_of_reaction_pred": 11.473973840009421, "enthalpy_of_reaction_ref": 13.663686219486408, "enthalpy_of_reaction_abs_error": 2.189712379476987 }, "004908": { "activation_energy_pred": 65.92749443883076, "activation_energy_ref": 48.504731324035674, "activation_energy_abs_error": 17.42276311479509, "enthalpy_of_reaction_pred": 12.577457094477722, "enthalpy_of_reaction_ref": 14.071195186843397, "enthalpy_of_reaction_abs_error": 1.4937380923656747 }, "003311": { "activation_energy_pred": 88.9317422848253, "activation_energy_ref": 83.05994185758755, "activation_energy_abs_error": 5.871800427237758, "enthalpy_of_reaction_pred": 54.2958801338973, "enthalpy_of_reaction_ref": 48.662703628098825, "enthalpy_of_reaction_abs_error": 5.633176505798474 }, "010706": { "activation_energy_pred": 102.21858147147577, "activation_energy_ref": 60.58343973927549, "activation_energy_abs_error": 41.63514173220028, "enthalpy_of_reaction_pred": 19.45733738518902, "enthalpy_of_reaction_ref": 19.829979502246715, "enthalpy_of_reaction_abs_error": 0.3726421170576941 }, "006663": { "activation_energy_pred": 102.78158313190215, "activation_energy_ref": 81.76406468549976, "activation_energy_abs_error": 21.01751844640239, "enthalpy_of_reaction_pred": 21.979584824002814, "enthalpy_of_reaction_ref": 18.782480736612342, "enthalpy_of_reaction_abs_error": 3.1971040873904712 }, "002005": { "activation_energy_pred": 124.99762865330558, "activation_energy_ref": 100.29927764466265, "activation_energy_abs_error": 24.69835100864293, "enthalpy_of_reaction_pred": 102.50008230167441, "enthalpy_of_reaction_ref": 91.60944788804045, "enthalpy_of_reaction_abs_error": 10.890634413633961 }, "007577": { "activation_energy_pred": 130.4587447596714, "activation_energy_ref": 109.51721013101633, "activation_energy_abs_error": 20.941534628655063, "enthalpy_of_reaction_pred": 73.1451757257746, "enthalpy_of_reaction_ref": 74.78473495467915, "enthalpy_of_reaction_abs_error": 1.6395592289045453 }, "002839": { "activation_energy_pred": 136.2238817627076, "activation_energy_ref": 100.57357739971485, "activation_energy_abs_error": 35.650304362992756, "enthalpy_of_reaction_pred": 78.17841057022451, "enthalpy_of_reaction_ref": 80.31239272994571, "enthalpy_of_reaction_abs_error": 2.1339821597211994 }, "011412": { "activation_energy_pred": 122.98208270891337, "activation_energy_ref": 108.44796446055989, "activation_energy_abs_error": 14.53411824835348, "enthalpy_of_reaction_pred": 77.33390807954129, "enthalpy_of_reaction_ref": 84.74908045763732, "enthalpy_of_reaction_abs_error": 7.415172378096031 }, "005220": { "activation_energy_pred": 105.28131050433149, "activation_energy_ref": 94.83472767908825, "activation_energy_abs_error": 10.44658282524324, "enthalpy_of_reaction_pred": -26.83265913708601, "enthalpy_of_reaction_ref": -26.00412066921126, "enthalpy_of_reaction_abs_error": 0.8285384678747505 }, "001680": { "activation_energy_pred": 102.84914333117194, "activation_energy_ref": 82.42878550980822, "activation_energy_abs_error": 20.420357821363723, "enthalpy_of_reaction_pred": -3.040208966442151, "enthalpy_of_reaction_ref": -1.4696474030206446, "enthalpy_of_reaction_abs_error": 1.5705615634215064 }, "000752": { "activation_energy_pred": 95.10224048336386, "activation_energy_ref": 69.1761427046149, "activation_energy_abs_error": 25.926097778748954, "enthalpy_of_reaction_pred": 86.46579501204542, "enthalpy_of_reaction_ref": 64.50171812681947, "enthalpy_of_reaction_abs_error": 21.96407688522595 }, "005012": { "activation_energy_pred": 85.89153331838315, "activation_energy_ref": 73.74401699341252, "activation_energy_abs_error": 12.147516324970638, "enthalpy_of_reaction_pred": 74.00093824966461, "enthalpy_of_reaction_ref": 38.88033210084541, "enthalpy_of_reaction_abs_error": 35.120606148819206 }, "000560": { "activation_energy_pred": 110.26950521592516, "activation_energy_ref": 99.21119583479594, "activation_energy_abs_error": 11.05830938112922, "enthalpy_of_reaction_pred": 51.86371296073776, "enthalpy_of_reaction_ref": 40.51261508159223, "enthalpy_of_reaction_abs_error": 11.351097879145527 }, "002237": { "activation_energy_pred": 92.27597214790876, "activation_energy_ref": 84.51109944362543, "activation_energy_abs_error": 7.764872704283334, "enthalpy_of_reaction_pred": 1.0246630220208317, "enthalpy_of_reaction_ref": 0.38381094741635025, "enthalpy_of_reaction_abs_error": 0.6408520746044815 }, "007745": { "activation_energy_pred": 97.64700798859121, "activation_energy_ref": 101.74777961074142, "activation_energy_abs_error": 4.100771622150205, "enthalpy_of_reaction_pred": 99.42609323561192, "enthalpy_of_reaction_ref": 95.19393649100675, "enthalpy_of_reaction_abs_error": 4.232156744605163 }, "011620": { "activation_energy_pred": 155.3208980851923, "activation_energy_ref": 134.92395385095733, "activation_energy_abs_error": 20.39694423423498, "enthalpy_of_reaction_pred": 54.36344033313799, "enthalpy_of_reaction_ref": 57.67075629133615, "enthalpy_of_reaction_abs_error": 3.30731595819816 }, "006697": { "activation_energy_pred": 135.88608076641685, "activation_energy_ref": 97.54491960030282, "activation_energy_abs_error": 38.341161166114034, "enthalpy_of_reaction_pred": 34.8835828815354, "enthalpy_of_reaction_ref": 35.14318004931556, "enthalpy_of_reaction_abs_error": 0.2595971677801572 }, "000938": { "activation_energy_pred": 94.89955988561269, "activation_energy_ref": 78.96053117272095, "activation_energy_abs_error": 15.93902871289174, "enthalpy_of_reaction_pred": -13.78228064783616, "enthalpy_of_reaction_ref": -15.0125178474118, "enthalpy_of_reaction_abs_error": 1.2302371995756403 }, "005476": { "activation_energy_pred": 116.8791447096155, "activation_energy_ref": 111.33942578989081, "activation_energy_abs_error": 5.539718919724692, "enthalpy_of_reaction_pred": 40.67123995095608, "enthalpy_of_reaction_ref": 45.09920069819782, "enthalpy_of_reaction_abs_error": 4.427960747241741 }, "000104": { "activation_energy_pred": 92.8614938747487, "activation_energy_ref": 64.63110618304927, "activation_energy_abs_error": 28.230387691699434, "enthalpy_of_reaction_pred": 44.35327081030118, "enthalpy_of_reaction_ref": 21.91318763702293, "enthalpy_of_reaction_abs_error": 22.440083173278254 }, "002653": { "activation_energy_pred": 83.3467658131267, "activation_energy_ref": 67.47132866745233, "activation_energy_abs_error": 15.875437145674368, "enthalpy_of_reaction_pred": 15.246084965008777, "enthalpy_of_reaction_ref": 17.615989047975745, "enthalpy_of_reaction_abs_error": 2.3699040829669684 }, "008369": { "activation_energy_pred": 98.14244944980601, "activation_energy_ref": 79.13553201247123, "activation_energy_abs_error": 19.006917437334778, "enthalpy_of_reaction_pred": -8.91794630154618, "enthalpy_of_reaction_ref": -8.52189561459818, "enthalpy_of_reaction_abs_error": 0.3960506869480014 }, "003781": { "activation_energy_pred": 74.28243907989236, "activation_energy_ref": 80.18859948523459, "activation_energy_abs_error": 5.906160405342234, "enthalpy_of_reaction_pred": 47.95648143722792, "enthalpy_of_reaction_ref": 54.89366960362531, "enthalpy_of_reaction_abs_error": 6.937188166397391 }, "011244": { "activation_energy_pred": 125.63945054620854, "activation_energy_ref": 104.94998085920815, "activation_energy_abs_error": 20.689469687000383, "enthalpy_of_reaction_pred": 20.786021303851157, "enthalpy_of_reaction_ref": 19.321358054556185, "enthalpy_of_reaction_abs_error": 1.464663249294972 }, "007321": { "activation_energy_pred": 133.43139352684375, "activation_energy_ref": 118.4528336453659, "activation_energy_abs_error": 14.97855988147785, "enthalpy_of_reaction_pred": 116.90166477602907, "enthalpy_of_reaction_ref": 89.18901178165106, "enthalpy_of_reaction_abs_error": 27.712652994378004 }, "010396": { "activation_energy_pred": 94.49419869008125, "activation_energy_ref": 86.66301948679029, "activation_energy_abs_error": 7.831179203290958, "enthalpy_of_reaction_pred": 87.828259030357, "enthalpy_of_reaction_ref": 66.24722928946721, "enthalpy_of_reaction_abs_error": 21.58102974088979 }, "009089": { "activation_energy_pred": 90.37302653555525, "activation_energy_ref": 81.37806868742337, "activation_energy_abs_error": 8.99495784813189, "enthalpy_of_reaction_pred": 79.13551339297555, "enthalpy_of_reaction_ref": 74.14943484822288, "enthalpy_of_reaction_abs_error": 4.986078544752672 }, "002461": { "activation_energy_pred": 134.11825555263204, "activation_energy_ref": 118.61824789774255, "activation_energy_abs_error": 15.500007654889487, "enthalpy_of_reaction_pred": 43.29482768868911, "enthalpy_of_reaction_ref": 39.77383408587775, "enthalpy_of_reaction_abs_error": 3.520993602811359 }, "010998": { "activation_energy_pred": 102.19606140506221, "activation_energy_ref": 81.41869691232569, "activation_energy_abs_error": 20.777364492736524, "enthalpy_of_reaction_pred": 77.06366728252033, "enthalpy_of_reaction_ref": 51.817060857691104, "enthalpy_of_reaction_abs_error": 25.246606424829224 }, "011076": { "activation_energy_pred": 56.66048710778705, "activation_energy_ref": 45.076329986710334, "activation_energy_abs_error": 11.584157121076714, "enthalpy_of_reaction_pred": 13.264319120236905, "enthalpy_of_reaction_ref": 12.629996489617042, "enthalpy_of_reaction_abs_error": 0.634322630619863 }, "008967": { "activation_energy_pred": 98.99821197369602, "activation_energy_ref": 120.02164191161864, "activation_energy_abs_error": 21.02342993792263, "enthalpy_of_reaction_pred": 112.26253109393292, "enthalpy_of_reaction_ref": 103.04829351286753, "enthalpy_of_reaction_abs_error": 9.21423758106539 }, "007113": { "activation_energy_pred": 110.84376690958743, "activation_energy_ref": 85.02476518877666, "activation_energy_abs_error": 25.819001720810775, "enthalpy_of_reaction_pred": 91.76927065348718, "enthalpy_of_reaction_ref": 69.74766871173051, "enthalpy_of_reaction_abs_error": 22.02160194175667 }, "004796": { "activation_energy_pred": 128.75847974512726, "activation_energy_ref": 113.9292534290289, "activation_energy_abs_error": 14.829226316098357, "enthalpy_of_reaction_pred": 44.31949071068084, "enthalpy_of_reaction_ref": 43.45535045923316, "enthalpy_of_reaction_abs_error": 0.8641402514476795 }, "005644": { "activation_energy_pred": 89.5510441113147, "activation_energy_ref": 89.58767794861342, "activation_energy_abs_error": 0.03663383729872294, "enthalpy_of_reaction_pred": -4.335112785483943, "enthalpy_of_reaction_ref": -2.18038889192394, "enthalpy_of_reaction_abs_error": 2.1547238935600035 }, "000336": { "activation_energy_pred": 99.12207233897061, "activation_energy_ref": 88.30934330524178, "activation_energy_abs_error": 10.812729033728829, "enthalpy_of_reaction_pred": 70.1387468589819, "enthalpy_of_reaction_ref": 48.42682326465729, "enthalpy_of_reaction_abs_error": 21.711923594324617 }, "010965": { "activation_energy_pred": 103.88506638639956, "activation_energy_ref": 74.41399051100598, "activation_energy_abs_error": 29.47107587539358, "enthalpy_of_reaction_pred": 67.87548018395319, "enthalpy_of_reaction_ref": 36.819922325666994, "enthalpy_of_reaction_abs_error": 31.055557858286193 }, "006800": { "activation_energy_pred": 106.76763488791767, "activation_energy_ref": 88.598244828725, "activation_energy_abs_error": 18.169390059192665, "enthalpy_of_reaction_pred": 40.31091888828087, "enthalpy_of_reaction_ref": 45.87259266793262, "enthalpy_of_reaction_abs_error": 5.5616737796517555 }, "009074": { "activation_energy_pred": 109.31240239314502, "activation_energy_ref": 109.57797632645816, "activation_energy_abs_error": 0.26557393331313506, "enthalpy_of_reaction_pred": 88.61646135497722, "enthalpy_of_reaction_ref": 80.40062783792382, "enthalpy_of_reaction_abs_error": 8.215833517053397 }, "010159": { "activation_energy_pred": 88.5038610228803, "activation_energy_ref": 61.07393099574256, "activation_energy_abs_error": 27.429930027137743, "enthalpy_of_reaction_pred": 23.98387073521735, "enthalpy_of_reaction_ref": 22.978102676512208, "enthalpy_of_reaction_abs_error": 1.0057680587051436 }, "009848": { "activation_energy_pred": 101.99338080728194, "activation_energy_ref": 83.05912377350614, "activation_energy_abs_error": 18.934257033775793, "enthalpy_of_reaction_pred": 76.47814555565128, "enthalpy_of_reaction_ref": 75.36383594217477, "enthalpy_of_reaction_abs_error": 1.1143096134765074 }, "001219": { "activation_energy_pred": 78.85401256274781, "activation_energy_ref": 75.3363903730351, "activation_energy_abs_error": 3.5176221897127107, "enthalpy_of_reaction_pred": 9.807488925056532, "enthalpy_of_reaction_ref": 11.281937451363774, "enthalpy_of_reaction_abs_error": 1.474448526307242 }, "001817": { "activation_energy_pred": 58.743593251449056, "activation_energy_ref": 55.7793525698944, "activation_energy_abs_error": 2.9642406815546565, "enthalpy_of_reaction_pred": -28.442843886004994, "enthalpy_of_reaction_ref": -32.53945671545807, "enthalpy_of_reaction_abs_error": 4.096612829453079 }, "004559": { "activation_energy_pred": 95.76658244270948, "activation_energy_ref": 85.71377401740756, "activation_energy_abs_error": 10.052808425301919, "enthalpy_of_reaction_pred": 16.833749647485092, "enthalpy_of_reaction_ref": 19.534284059453057, "enthalpy_of_reaction_abs_error": 2.700534411967965 }, "008394": { "activation_energy_pred": 111.63196923420765, "activation_energy_ref": 84.70037499384489, "activation_energy_abs_error": 26.931594240362756, "enthalpy_of_reaction_pred": 83.21164541464532, "enthalpy_of_reaction_ref": 52.48454222158762, "enthalpy_of_reaction_abs_error": 30.7271031930577 }, "009246": { "activation_energy_pred": 134.0169152537419, "activation_energy_ref": 106.79949989359011, "activation_energy_abs_error": 27.21741536015179, "enthalpy_of_reaction_pred": 70.44276775562321, "enthalpy_of_reaction_ref": 69.74564053851645, "enthalpy_of_reaction_abs_error": 0.697127217106754 }, "004901": { "activation_energy_pred": 106.94779541925527, "activation_energy_ref": 80.86152430533548, "activation_energy_abs_error": 26.086271113919793, "enthalpy_of_reaction_pred": 72.34571336794761, "enthalpy_of_reaction_ref": 49.65796800501994, "enthalpy_of_reaction_abs_error": 22.68774536292767 }, "009622": { "activation_energy_pred": 82.59234358815593, "activation_energy_ref": 67.84188692906173, "activation_energy_abs_error": 14.750456659094198, "enthalpy_of_reaction_pred": 30.13184886734234, "enthalpy_of_reaction_ref": 30.318634377530543, "enthalpy_of_reaction_abs_error": 0.18678551018820144 }, "003318": { "activation_energy_pred": 94.79821958672255, "activation_energy_ref": 103.23239474566071, "activation_energy_abs_error": 8.43417515893816, "enthalpy_of_reaction_pred": 24.727032926981337, "enthalpy_of_reaction_ref": 23.45426425259211, "enthalpy_of_reaction_abs_error": 1.2727686743892264 }, "009410": { "activation_energy_pred": 75.21702183625894, "activation_energy_ref": 55.76306506007677, "activation_energy_abs_error": 19.453956776182167, "enthalpy_of_reaction_pred": 22.272345687437337, "enthalpy_of_reaction_ref": 21.946386024501408, "enthalpy_of_reaction_abs_error": 0.3259596629359294 }, "006458": { "activation_energy_pred": 87.76069883108721, "activation_energy_ref": 53.055115167371696, "activation_energy_abs_error": 34.705583663715515, "enthalpy_of_reaction_pred": 14.79568363665021, "enthalpy_of_reaction_ref": 15.71652634817292, "enthalpy_of_reaction_abs_error": 0.9208427115227096 }, "003916": { "activation_energy_pred": 45.67069469578564, "activation_energy_ref": 69.1894403201295, "activation_energy_abs_error": 23.518745624343865, "enthalpy_of_reaction_pred": 18.871815658319974, "enthalpy_of_reaction_ref": 20.226804995676503, "enthalpy_of_reaction_abs_error": 1.3549893373565283 }, "000569": { "activation_energy_pred": 119.0298110525182, "activation_energy_ref": 86.13384340223274, "activation_energy_abs_error": 32.895967650285456, "enthalpy_of_reaction_pred": 80.20521654782351, "enthalpy_of_reaction_ref": 81.64127777767135, "enthalpy_of_reaction_abs_error": 1.4360612298478372 }, "005827": { "activation_energy_pred": 142.0678389981913, "activation_energy_ref": 141.23428835134837, "activation_energy_abs_error": 0.833550646842923, "enthalpy_of_reaction_pred": 86.89367627399042, "enthalpy_of_reaction_ref": 78.61020406681928, "enthalpy_of_reaction_abs_error": 8.283472207171144 }, "008704": { "activation_energy_pred": 94.12261759419926, "activation_energy_ref": 103.48313133255579, "activation_energy_abs_error": 9.36051373835653, "enthalpy_of_reaction_pred": 75.12694157057558, "enthalpy_of_reaction_ref": 35.18734623526689, "enthalpy_of_reaction_abs_error": 39.939595335308695 }, "011629": { "activation_energy_pred": 78.27975086911465, "activation_energy_ref": 68.27794901965535, "activation_energy_abs_error": 10.001801849459298, "enthalpy_of_reaction_pred": 86.31941458035726, "enthalpy_of_reaction_ref": 63.604402704077074, "enthalpy_of_reaction_abs_error": 22.715011876280187 }, "008536": { "activation_energy_pred": 111.33920837077312, "activation_energy_ref": 88.18610026082024, "activation_energy_abs_error": 23.153108109952882, "enthalpy_of_reaction_pred": 46.95433848159155, "enthalpy_of_reaction_ref": 5.416569902707124, "enthalpy_of_reaction_abs_error": 41.537768578884425 }, "002830": { "activation_energy_pred": 100.51831645690254, "activation_energy_ref": 100.33689991106803, "activation_energy_abs_error": 0.18141654583450872, "enthalpy_of_reaction_pred": 74.73284040825092, "enthalpy_of_reaction_ref": 58.948917679314036, "enthalpy_of_reaction_abs_error": 15.783922728936886 }, "005229": { "activation_energy_pred": 93.6609562326048, "activation_energy_ref": 81.75277585326694, "activation_energy_abs_error": 11.908180379337864, "enthalpy_of_reaction_pred": 63.92320852758712, "enthalpy_of_reaction_ref": 32.09616195084527, "enthalpy_of_reaction_abs_error": 31.82704657674185 }, "001689": { "activation_energy_pred": 22.857867414306384, "activation_energy_ref": 17.773648977774428, "activation_energy_abs_error": 5.084218436531955, "enthalpy_of_reaction_pred": -1.8691655127040576, "enthalpy_of_reaction_ref": -1.7977943715814035, "enthalpy_of_reaction_abs_error": 0.07137114112265408 }, "008152": { "activation_energy_pred": 76.38806528999703, "activation_energy_ref": 57.75017865651171, "activation_energy_abs_error": 18.637886633485323, "enthalpy_of_reaction_pred": 76.50066562209395, "enthalpy_of_reaction_ref": 38.02301413053647, "enthalpy_of_reaction_abs_error": 38.47765149155748 }, "010991": { "activation_energy_pred": 80.66687790941796, "activation_energy_ref": 60.817361582943704, "activation_energy_abs_error": 19.84951632647426, "enthalpy_of_reaction_pred": 47.51734014207614, "enthalpy_of_reaction_ref": 13.112963154679164, "enthalpy_of_reaction_abs_error": 34.40437698739697 }, "007926": { "activation_energy_pred": 113.5011347469117, "activation_energy_ref": 93.95839811771293, "activation_energy_abs_error": 19.54273662919877, "enthalpy_of_reaction_pred": 32.518975907645654, "enthalpy_of_reaction_ref": 29.25540953472955, "enthalpy_of_reaction_abs_error": 3.2635663729161024 }, "011843": { "activation_energy_pred": 113.65877521183575, "activation_energy_ref": 96.93328852282139, "activation_energy_abs_error": 16.72548668901436, "enthalpy_of_reaction_pred": 58.98005394884967, "enthalpy_of_reaction_ref": 39.10823154801619, "enthalpy_of_reaction_abs_error": 19.87182240083348 }, "002468": { "activation_energy_pred": 77.46902847802266, "activation_energy_ref": 58.70058721464011, "activation_energy_abs_error": 18.768441263382556, "enthalpy_of_reaction_pred": 8.005883611593163, "enthalpy_of_reaction_ref": 11.728612170089036, "enthalpy_of_reaction_abs_error": 3.7227285584958736 }, "009080": { "activation_energy_pred": 121.36063792681671, "activation_energy_ref": 113.09112306623138, "activation_energy_abs_error": 8.269514860585332, "enthalpy_of_reaction_pred": 62.8309853063256, "enthalpy_of_reaction_ref": 55.36886676045833, "enthalpy_of_reaction_abs_error": 7.46211854586727 }, "000931": { "activation_energy_pred": 83.3467658131558, "activation_energy_ref": 63.34397824978805, "activation_energy_abs_error": 20.002787563367747, "enthalpy_of_reaction_pred": 48.192942134599434, "enthalpy_of_reaction_ref": 15.072206860146252, "enthalpy_of_reaction_abs_error": 33.12073527445318 }, "003788": { "activation_energy_pred": 87.88455919639091, "activation_energy_ref": 73.45810574069037, "activation_energy_abs_error": 14.426453455700539, "enthalpy_of_reaction_pred": 51.55969206409645, "enthalpy_of_reaction_ref": 52.16268729028525, "enthalpy_of_reaction_abs_error": 0.6029952261887956 }, "008360": { "activation_energy_pred": 94.404118424427, "activation_energy_ref": 83.91109781057457, "activation_energy_abs_error": 10.493020613852423, "enthalpy_of_reaction_pred": 20.268059776251903, "enthalpy_of_reaction_ref": 19.729989636311075, "enthalpy_of_reaction_abs_error": 0.5380701399408281 }, "007328": { "activation_energy_pred": 81.02719897209317, "activation_energy_ref": 67.55869699656614, "activation_energy_abs_error": 13.468501975527033, "enthalpy_of_reaction_pred": -9.841269024676876, "enthalpy_of_reaction_ref": -9.856088137225015, "enthalpy_of_reaction_abs_error": 0.014819112548138946 }, "004330": { "activation_energy_pred": 113.18585381706362, "activation_energy_ref": 117.16030724829761, "activation_energy_abs_error": 3.9744534312339965, "enthalpy_of_reaction_pred": 80.98215883926605, "enthalpy_of_reaction_ref": 83.12215578008909, "enthalpy_of_reaction_abs_error": 2.139996940823039 }, "000790": { "activation_energy_pred": 90.41806666841148, "activation_energy_ref": 85.6506077865779, "activation_energy_abs_error": 4.767458881833591, "enthalpy_of_reaction_pred": 38.30663297709543, "enthalpy_of_reaction_ref": 42.25557209251565, "enthalpy_of_reaction_abs_error": 3.9489391154202167 }, "001642": { "activation_energy_pred": 55.444403521192726, "activation_energy_ref": 64.80554295456386, "activation_energy_abs_error": 9.361139433371136, "enthalpy_of_reaction_pred": -23.70236990498961, "enthalpy_of_reaction_ref": -22.723446100804722, "enthalpy_of_reaction_abs_error": 0.9789238041848876 }, "003115": { "activation_energy_pred": 100.68721695503336, "activation_energy_ref": 97.64187445404241, "activation_energy_abs_error": 3.045342500990955, "enthalpy_of_reaction_pred": 23.736150004609954, "enthalpy_of_reaction_ref": 23.376757673744578, "enthalpy_of_reaction_abs_error": 0.3593923308653757 }, "006467": { "activation_energy_pred": 119.28879181633238, "activation_energy_ref": 101.39917363776476, "activation_energy_abs_error": 17.889618178567616, "enthalpy_of_reaction_pred": 31.753293649409898, "enthalpy_of_reaction_ref": 31.609939892223338, "enthalpy_of_reaction_abs_error": 0.14335375718655996 }, "010502": { "activation_energy_pred": 91.67919038783293, "activation_energy_ref": 56.1145770920557, "activation_energy_abs_error": 35.564613295777235, "enthalpy_of_reaction_pred": 88.5714212221501, "enthalpy_of_reaction_ref": 55.690589663776336, "enthalpy_of_reaction_abs_error": 32.88083155837376 }, "003929": { "activation_energy_pred": 87.91833929601125, "activation_energy_ref": 90.13257904350758, "activation_energy_abs_error": 2.214239747496322, "enthalpy_of_reaction_pred": 18.759215326223057, "enthalpy_of_reaction_ref": 18.803543154121144, "enthalpy_of_reaction_abs_error": 0.04432782789808698 }, "003327": { "activation_energy_pred": 65.60095347571769, "activation_energy_ref": 65.68563562736381, "activation_energy_abs_error": 0.08468215164612047, "enthalpy_of_reaction_pred": 6.699719759344589, "enthalpy_of_reaction_ref": 7.947086603497155, "enthalpy_of_reaction_abs_error": 1.247366844152566 }, "006655": { "activation_energy_pred": 96.83628559755743, "activation_energy_ref": 92.4479730797757, "activation_energy_abs_error": 4.388312517781742, "enthalpy_of_reaction_pred": 99.65129389980575, "enthalpy_of_reaction_ref": 76.81617945831385, "enthalpy_of_reaction_abs_error": 22.835114441491896 }, "007787": { "activation_energy_pred": 90.50814693409484, "activation_energy_ref": 95.84755090004182, "activation_energy_abs_error": 5.339403965946985, "enthalpy_of_reaction_pred": 50.2422681786411, "enthalpy_of_reaction_ref": 49.104816102131736, "enthalpy_of_reaction_abs_error": 1.137452076509362 }, "010730": { "activation_energy_pred": 98.61537084457814, "activation_energy_ref": 88.19178976348485, "activation_energy_abs_error": 10.423581081093289, "enthalpy_of_reaction_pred": 24.884673391934484, "enthalpy_of_reaction_ref": 24.794141320628114, "enthalpy_of_reaction_abs_error": 0.0905320713063702 }, "004102": { "activation_energy_pred": 89.6073442773486, "activation_energy_ref": 85.37649584503379, "activation_energy_abs_error": 4.230848432314815, "enthalpy_of_reaction_pred": 21.01122196801589, "enthalpy_of_reaction_ref": 25.280185354786227, "enthalpy_of_reaction_abs_error": 4.268963386770338 }, "001470": { "activation_energy_pred": 104.5944484785723, "activation_energy_ref": 78.85927091387566, "activation_energy_abs_error": 25.73517756469664, "enthalpy_of_reaction_pred": 63.93446856082301, "enthalpy_of_reaction_ref": 39.77368680937798, "enthalpy_of_reaction_abs_error": 24.16078175144503 }, "003743": { "activation_energy_pred": 138.126827375032, "activation_energy_ref": 119.7277386985661, "activation_energy_abs_error": 18.399088676465908, "enthalpy_of_reaction_pred": 30.706110560975503, "enthalpy_of_reaction_ref": 32.4132492535864, "enthalpy_of_reaction_abs_error": 1.7071386926108971 }, "002691": { "activation_energy_pred": 96.83628559755743, "activation_energy_ref": 101.10978416292346, "activation_energy_abs_error": 4.273498565366026, "enthalpy_of_reaction_pred": 109.17728199466364, "enthalpy_of_reaction_ref": 77.02987836659304, "enthalpy_of_reaction_abs_error": 32.147403628070606 }, "009279": { "activation_energy_pred": 114.71721833347692, "activation_energy_ref": 112.77093034470454, "activation_energy_abs_error": 1.946287988772383, "enthalpy_of_reaction_pred": 79.65347492060391, "enthalpy_of_reaction_ref": 68.79389977778192, "enthalpy_of_reaction_abs_error": 10.859575142821996 }, "010354": { "activation_energy_pred": 110.93384717524168, "activation_energy_ref": 90.91180980048375, "activation_energy_abs_error": 20.02203737475793, "enthalpy_of_reaction_pred": 20.110419311298756, "enthalpy_of_reaction_ref": 20.41750022332417, "enthalpy_of_reaction_abs_error": 0.30708091202541254 }, "011286": { "activation_energy_pred": 106.13707302819239, "activation_energy_ref": 94.78729750274215, "activation_energy_abs_error": 11.34977552545024, "enthalpy_of_reaction_pred": -4.458973150787642, "enthalpy_of_reaction_ref": -4.865868926164694, "enthalpy_of_reaction_abs_error": 0.4068957753770519 }, "006231": { "activation_energy_pred": 87.23147727028118, "activation_energy_ref": 73.41030345120816, "activation_energy_abs_error": 13.82117381907301, "enthalpy_of_reaction_pred": 28.825685015093768, "enthalpy_of_reaction_ref": 31.55177886498859, "enthalpy_of_reaction_abs_error": 2.7260938498948235 }, "001828": { "activation_energy_pred": 124.51344722532667, "activation_energy_ref": 116.01784923439845, "activation_energy_abs_error": 8.495597990928218, "enthalpy_of_reaction_pred": 23.601029606128577, "enthalpy_of_reaction_ref": 27.201227916404605, "enthalpy_of_reaction_abs_error": 3.6001983102760278 }, "004566": { "activation_energy_pred": 109.62768332302221, "activation_energy_ref": 112.90055227366975, "activation_energy_abs_error": 3.272868950647535, "enthalpy_of_reaction_pred": 58.1017713585461, "enthalpy_of_reaction_ref": 55.876456143392716, "enthalpy_of_reaction_abs_error": 2.225315215153387 }, "001014": { "activation_energy_pred": 162.5723594718147, "activation_energy_ref": 147.80680477185524, "activation_energy_abs_error": 14.765554699959466, "enthalpy_of_reaction_pred": 93.57087596695055, "enthalpy_of_reaction_ref": 89.81610080142855, "enthalpy_of_reaction_abs_error": 3.7547751655220054 }, "005686": { "activation_energy_pred": 66.64813656418119, "activation_energy_ref": 88.69690594344866, "activation_energy_abs_error": 22.04876937926747, "enthalpy_of_reaction_pred": 23.882530436327215, "enthalpy_of_reaction_ref": 21.230629542842507, "enthalpy_of_reaction_abs_error": 2.651900893484708 }, "004754": { "activation_energy_pred": 135.99868109851377, "activation_energy_ref": 115.34285043281852, "activation_energy_abs_error": 20.655830665695248, "enthalpy_of_reaction_pred": 79.4733143892372, "enthalpy_of_reaction_ref": 79.0402933342848, "enthalpy_of_reaction_abs_error": 0.4330210549524054 }, "001226": { "activation_energy_pred": 140.54773451495566, "activation_energy_ref": 104.26052273379173, "activation_energy_abs_error": 36.28721178116393, "enthalpy_of_reaction_pred": 88.79662188631482, "enthalpy_of_reaction_ref": 90.2088324232318, "enthalpy_of_reaction_abs_error": 1.412210536916973 }, "003571": { "activation_energy_pred": 66.59183639811818, "activation_energy_ref": 129.07654135566554, "activation_energy_abs_error": 62.484704957547365, "enthalpy_of_reaction_pred": 47.76506087265443, "enthalpy_of_reaction_ref": 43.179335093300324, "enthalpy_of_reaction_abs_error": 4.585725779354107 }, "008199": { "activation_energy_pred": 105.66415163342026, "activation_energy_ref": 73.6064049237466, "activation_energy_abs_error": 32.057746709673665, "enthalpy_of_reaction_pred": -4.188732353766682, "enthalpy_of_reaction_ref": -6.447679251054069, "enthalpy_of_reaction_abs_error": 2.2589468972873874 }, "011888": { "activation_energy_pred": 135.7284403015219, "activation_energy_ref": 113.59939210460288, "activation_energy_abs_error": 22.12904819691903, "enthalpy_of_reaction_pred": 33.30717823229497, "enthalpy_of_reaction_ref": 33.588723677239614, "enthalpy_of_reaction_abs_error": 0.2815454449446406 }, "010166": { "activation_energy_pred": 74.72158037504414, "activation_energy_ref": 60.133189032494556, "activation_energy_abs_error": 14.588391342549585, "enthalpy_of_reaction_pred": -8.895426235132618, "enthalpy_of_reaction_ref": -6.347770459251478, "enthalpy_of_reaction_abs_error": 2.5476557758811396 }, "006003": { "activation_energy_pred": 95.06846038374351, "activation_energy_ref": 61.30200150204473, "activation_energy_abs_error": 33.76645888169878, "enthalpy_of_reaction_pred": 111.74456956630456, "enthalpy_of_reaction_ref": 52.858756102243206, "enthalpy_of_reaction_abs_error": 58.88581346406136 }, "009877": { "activation_energy_pred": 166.89621222406277, "activation_energy_ref": 117.70120627619326, "activation_energy_abs_error": 49.195005947869504, "enthalpy_of_reaction_pred": 98.23252971546026, "enthalpy_of_reaction_ref": 74.32254456271767, "enthalpy_of_reaction_abs_error": 23.909985152742593 }, "002665": { "activation_energy_pred": 59.97093687125016, "activation_energy_ref": 50.613666216813726, "activation_energy_abs_error": 9.357270654436434, "enthalpy_of_reaction_pred": 25.019793790444965, "enthalpy_of_reaction_ref": 26.36490001177299, "enthalpy_of_reaction_abs_error": 1.3451062213280238 }, "007317": { "activation_energy_pred": 93.16551477141911, "activation_energy_ref": 75.25421060583903, "activation_energy_abs_error": 17.911304165580077, "enthalpy_of_reaction_pred": 63.596667564532254, "enthalpy_of_reaction_ref": 25.758053631114308, "enthalpy_of_reaction_abs_error": 37.838613933417946 }, "011272": { "activation_energy_pred": 117.62230690140859, "activation_energy_ref": 96.54766834017937, "activation_energy_abs_error": 21.07463856122922, "enthalpy_of_reaction_pred": 96.88132573038456, "enthalpy_of_reaction_ref": 94.9474280627619, "enthalpy_of_reaction_abs_error": 1.9338976676226594 }, "005440": { "activation_energy_pred": 96.38588426919887, "activation_energy_ref": 86.77274679337279, "activation_energy_abs_error": 9.613137475826079, "enthalpy_of_reaction_pred": 40.89644061514991, "enthalpy_of_reaction_ref": 3.6694808048196137, "enthalpy_of_reaction_abs_error": 37.2269598103303 }, "004592": { "activation_energy_pred": 120.77511619991856, "activation_energy_ref": 111.51325142991845, "activation_energy_abs_error": 9.261864770000102, "enthalpy_of_reaction_pred": 74.23739894703613, "enthalpy_of_reaction_ref": 57.32059654223849, "enthalpy_of_reaction_abs_error": 16.916802404797636 }, "000132": { "activation_energy_pred": 74.38377937878249, "activation_energy_ref": 48.682412444934016, "activation_energy_abs_error": 25.701366933848476, "enthalpy_of_reaction_pred": 68.61864237574628, "enthalpy_of_reaction_ref": 47.72584914864274, "enthalpy_of_reaction_abs_error": 20.89279322710354 }, "005672": { "activation_energy_pred": 104.80838910953025, "activation_energy_ref": 89.79333212302299, "activation_energy_abs_error": 15.015056986507261, "enthalpy_of_reaction_pred": 58.6535129857657, "enthalpy_of_reaction_ref": 55.393891084357165, "enthalpy_of_reaction_abs_error": 3.2596219014085364 }, "000300": { "activation_energy_pred": 58.7773733510694, "activation_energy_ref": 49.740316886105575, "activation_energy_abs_error": 9.037056464963825, "enthalpy_of_reaction_pred": 44.161850245756796, "enthalpy_of_reaction_ref": 42.193660566787, "enthalpy_of_reaction_abs_error": 1.968189678969793 }, "003585": { "activation_energy_pred": 108.7156206330692, "activation_energy_ref": 111.23291271214839, "activation_energy_abs_error": 2.5172920790791977, "enthalpy_of_reaction_pred": -2.758708136214409, "enthalpy_of_reaction_ref": -3.156770128989592, "enthalpy_of_reaction_abs_error": 0.39806199277518317 }, "007919": { "activation_energy_pred": 124.62604755742359, "activation_energy_ref": 101.8012786192703, "activation_energy_abs_error": 22.824768938153284, "enthalpy_of_reaction_pred": 139.75953219033545, "enthalpy_of_reaction_ref": 98.10822630042094, "enthalpy_of_reaction_abs_error": 41.65130588991451 }, "002457": { "activation_energy_pred": 117.9263277980499, "activation_energy_ref": 101.53645300189964, "activation_energy_abs_error": 16.389874796150252, "enthalpy_of_reaction_pred": 64.62133058655309, "enthalpy_of_reaction_ref": 37.32925549466745, "enthalpy_of_reaction_abs_error": 27.292075091885636 }, "010192": { "activation_energy_pred": 134.91771791045903, "activation_energy_ref": 110.12463777363882, "activation_energy_abs_error": 24.79308013682021, "enthalpy_of_reaction_pred": 26.843919170292793, "enthalpy_of_reaction_ref": 25.582911601755768, "enthalpy_of_reaction_abs_error": 1.2610075685370248 }, "008951": { "activation_energy_pred": 98.02984911770909, "activation_energy_ref": 81.9606740642339, "activation_energy_abs_error": 16.069175053475192, "enthalpy_of_reaction_pred": 17.385491274733795, "enthalpy_of_reaction_ref": 15.175229165557539, "enthalpy_of_reaction_abs_error": 2.2102621091762558 }, "007125": { "activation_energy_pred": 91.83683085275698, "activation_energy_ref": 67.73002759626252, "activation_energy_abs_error": 24.10680325649446, "enthalpy_of_reaction_pred": 80.48671737808036, "enthalpy_of_reaction_ref": 60.67480618215632, "enthalpy_of_reaction_abs_error": 19.81191119592404 }, "009883": { "activation_energy_pred": 79.92371571759577, "activation_energy_ref": 58.912941119255265, "activation_energy_abs_error": 21.010774598340504, "enthalpy_of_reaction_pred": 55.80472458389704, "enthalpy_of_reaction_ref": 46.257256839977344, "enthalpy_of_reaction_abs_error": 9.547467743919697 }, "011040": { "activation_energy_pred": 117.89254769842955, "activation_energy_ref": 113.3291481313936, "activation_energy_abs_error": 4.563399567035958, "enthalpy_of_reaction_pred": -5.337255741062108, "enthalpy_of_reaction_ref": -3.0009233877353836, "enthalpy_of_reaction_abs_error": 2.336332353326725 }, "005216": { "activation_energy_pred": 75.34088220156264, "activation_energy_ref": 58.33391675062012, "activation_energy_abs_error": 17.006965450942516, "enthalpy_of_reaction_pred": 60.78165926228394, "enthalpy_of_reaction_ref": 50.80391566170147, "enthalpy_of_reaction_abs_error": 9.977743600582471 }, "000764": { "activation_energy_pred": 96.03682323971589, "activation_energy_ref": 79.90090547819273, "activation_energy_abs_error": 16.13591776152316, "enthalpy_of_reaction_pred": 74.58645997653366, "enthalpy_of_reaction_ref": 74.03467585706676, "enthalpy_of_reaction_abs_error": 0.5517841194669018 }, "002033": { "activation_energy_pred": 123.72524490067735, "activation_energy_ref": 103.37760469975183, "activation_energy_abs_error": 20.347640200925525, "enthalpy_of_reaction_pred": 11.721694570587715, "enthalpy_of_reaction_ref": 11.352960916323354, "enthalpy_of_reaction_abs_error": 0.36873365426436067 }, "008509": { "activation_energy_pred": 96.22824380427483, "activation_energy_ref": 88.23904693551594, "activation_energy_abs_error": 7.9891968687588815, "enthalpy_of_reaction_pred": 70.96072928322246, "enthalpy_of_reaction_ref": 46.435238475125516, "enthalpy_of_reaction_abs_error": 24.525490808096947 }, "006493": { "activation_energy_pred": 108.54672013493837, "activation_energy_ref": 108.85988105431898, "activation_energy_abs_error": 0.3131609193806071, "enthalpy_of_reaction_pred": -0.8107223910628818, "enthalpy_of_reaction_ref": -0.2753614382527303, "enthalpy_of_reaction_abs_error": 0.5353609528101515 }, "011424": { "activation_energy_pred": 76.81594655191293, "activation_energy_ref": 65.2002969137975, "activation_energy_abs_error": 11.615649638115428, "enthalpy_of_reaction_pred": 3.5581704940414056, "enthalpy_of_reaction_ref": 4.849275191751076, "enthalpy_of_reaction_abs_error": 1.2911046977096703 }, "007541": { "activation_energy_pred": 121.22551752827712, "activation_energy_ref": 131.62111935098073, "activation_energy_abs_error": 10.395601822703611, "enthalpy_of_reaction_pred": 87.6480984989903, "enthalpy_of_reaction_ref": 95.1217592243629, "enthalpy_of_reaction_abs_error": 7.473660725372611 }, "002201": { "activation_energy_pred": 107.10543588417931, "activation_energy_ref": 104.74473274612683, "activation_energy_abs_error": 2.360703138052486, "enthalpy_of_reaction_pred": 29.18600607776898, "enthalpy_of_reaction_ref": 30.435488936520414, "enthalpy_of_reaction_abs_error": 1.2494828587514348 }, "011616": { "activation_energy_pred": 106.27219342673197, "activation_energy_ref": 109.38059366788366, "activation_energy_abs_error": 3.108400241151685, "enthalpy_of_reaction_pred": 67.33499858994037, "enthalpy_of_reaction_ref": 69.04188975584111, "enthalpy_of_reaction_abs_error": 1.7068911659007426 }, "007773": { "activation_energy_pred": 67.42507885562372, "activation_energy_ref": 54.595384241081774, "activation_energy_abs_error": 12.82969461454195, "enthalpy_of_reaction_pred": 7.364061718719313, "enthalpy_of_reaction_ref": 8.93502869817894, "enthalpy_of_reaction_abs_error": 1.5709669794596266 }, "005024": { "activation_energy_pred": 123.00460277532693, "activation_energy_ref": 131.55269145345665, "activation_energy_abs_error": 8.548088678129716, "enthalpy_of_reaction_pred": 88.9317422848253, "enthalpy_of_reaction_ref": 91.66170555734425, "enthalpy_of_reaction_abs_error": 2.729963272518944 }, "000556": { "activation_energy_pred": 87.5242381337157, "activation_energy_ref": 103.54032461473253, "activation_energy_abs_error": 16.016086481016828, "enthalpy_of_reaction_pred": 5.2471754754078574, "enthalpy_of_reaction_ref": 2.4452936382440384, "enthalpy_of_reaction_abs_error": 2.801881837163819 }, "005818": { "activation_energy_pred": 77.90816977320355, "activation_energy_ref": 66.02298514754511, "activation_energy_abs_error": 11.88518462565844, "enthalpy_of_reaction_pred": 30.762410727038514, "enthalpy_of_reaction_ref": 34.63867983268574, "enthalpy_of_reaction_abs_error": 3.876269105647225 }, "001484": { "activation_energy_pred": 84.83309019674198, "activation_energy_ref": 64.7488864439947, "activation_energy_abs_error": 20.08420375274727, "enthalpy_of_reaction_pred": 58.21437169064302, "enthalpy_of_reaction_ref": 40.94248421874363, "enthalpy_of_reaction_abs_error": 17.27188747189939 }, "005478": { "activation_energy_pred": 60.24117766824202, "activation_energy_ref": 65.41220221185358, "activation_energy_abs_error": 5.171024543611566, "enthalpy_of_reaction_pred": 44.950052570406115, "enthalpy_of_reaction_ref": 45.2559894566366, "enthalpy_of_reaction_abs_error": 0.30593688623048365 }, "000936": { "activation_energy_pred": 106.02447269612458, "activation_energy_ref": 70.53461400719243, "activation_energy_abs_error": 35.489858688932145, "enthalpy_of_reaction_pred": 77.78430940789985, "enthalpy_of_reaction_ref": 64.49039346375503, "enthalpy_of_reaction_abs_error": 13.293915944144828 }, "008367": { "activation_energy_pred": 48.53074313089019, "activation_energy_ref": 26.758486050443025, "activation_energy_abs_error": 21.77225708044716, "enthalpy_of_reaction_pred": -1.441284250759054, "enthalpy_of_reaction_ref": -0.370453530253144, "enthalpy_of_reaction_abs_error": 1.07083072050591 }, "010398": { "activation_energy_pred": 133.57777395859011, "activation_energy_ref": 122.07228864374338, "activation_energy_abs_error": 11.505485314846737, "enthalpy_of_reaction_pred": 125.43676994845737, "enthalpy_of_reaction_ref": 110.15179048411665, "enthalpy_of_reaction_abs_error": 15.284979464340722 }, "007921": { "activation_energy_pred": 102.71402293266146, "activation_energy_ref": 88.41584245229024, "activation_energy_abs_error": 14.29818048037123, "enthalpy_of_reaction_pred": 64.8577912839537, "enthalpy_of_reaction_ref": 51.030750162608456, "enthalpy_of_reaction_abs_error": 13.827041121345246 }, "010996": { "activation_energy_pred": 106.83519508715835, "activation_energy_ref": 108.54800132694072, "activation_energy_abs_error": 1.712806239782367, "enthalpy_of_reaction_pred": -10.336710485862568, "enthalpy_of_reaction_ref": -7.2525979858473875, "enthalpy_of_reaction_abs_error": 3.0841125000151806 }, "008155": { "activation_energy_pred": 80.8920785736118, "activation_energy_ref": 96.45062256028177, "activation_energy_abs_error": 15.558543986669974, "enthalpy_of_reaction_pred": -8.535105172428302, "enthalpy_of_reaction_ref": -8.79874029700295, "enthalpy_of_reaction_abs_error": 0.2636351245746482 }, "009087": { "activation_energy_pred": 85.39609185716836, "activation_energy_ref": 77.10891631949926, "activation_energy_abs_error": 8.2871755376691, "enthalpy_of_reaction_pred": 19.187096588138957, "enthalpy_of_reaction_ref": 19.08798484239378, "enthalpy_of_reaction_abs_error": 0.09911174574517645 }, "011844": { "activation_energy_pred": 66.16395513620228, "activation_energy_ref": 58.72903366133687, "activation_energy_abs_error": 7.434921474865405, "enthalpy_of_reaction_pred": -29.65892747254111, "enthalpy_of_reaction_ref": -31.167183154291706, "enthalpy_of_reaction_abs_error": 1.5082556817505974 }, "008969": { "activation_energy_pred": 165.13964704348473, "activation_energy_ref": 104.75873524302733, "activation_energy_abs_error": 60.3809118004574, "enthalpy_of_reaction_pred": 118.97351088648429, "enthalpy_of_reaction_ref": 85.77074252566672, "enthalpy_of_reaction_abs_error": 33.20276836081757 }, "011078": { "activation_energy_pred": 104.76334897670313, "activation_energy_ref": 98.7817252916866, "activation_energy_abs_error": 5.98162368501653, "enthalpy_of_reaction_pred": 59.520535542891594, "enthalpy_of_reaction_ref": 56.6777022536844, "enthalpy_of_reaction_abs_error": 2.842833289207192 }, "004798": { "activation_energy_pred": 197.2757818220125, "activation_energy_ref": 153.10895014589187, "activation_energy_abs_error": 44.16683167612064, "enthalpy_of_reaction_pred": 137.73272621270735, "enthalpy_of_reaction_ref": 133.29455898239394, "enthalpy_of_reaction_abs_error": 4.438167230313411 }, "000338": { "activation_energy_pred": 93.19929487103946, "activation_energy_ref": 55.49895273268339, "activation_energy_abs_error": 37.70034213835606, "enthalpy_of_reaction_pred": 17.543131739628734, "enthalpy_of_reaction_ref": 17.04566578817321, "enthalpy_of_reaction_abs_error": 0.4974659514555242 }, "008531": { "activation_energy_pred": 107.39819674761384, "activation_energy_ref": 103.85478497465374, "activation_energy_abs_error": 3.5434117729600985, "enthalpy_of_reaction_pred": 46.391336821136065, "enthalpy_of_reaction_ref": 42.34957049821969, "enthalpy_of_reaction_abs_error": 4.041766322916374 }, "002837": { "activation_energy_pred": 137.28232488434878, "activation_energy_ref": 151.9623547111696, "activation_energy_abs_error": 14.680029826820828, "enthalpy_of_reaction_pred": 88.51512105608708, "enthalpy_of_reaction_ref": 98.94991006099735, "enthalpy_of_reaction_abs_error": 10.434789004910272 }, "007579": { "activation_energy_pred": 104.74082891028957, "activation_energy_ref": 96.46877057288657, "activation_energy_abs_error": 8.272058337402996, "enthalpy_of_reaction_pred": 10.742071681394009, "enthalpy_of_reaction_ref": 13.439271457784344, "enthalpy_of_reaction_abs_error": 2.6971997763903346 }, "005820": { "activation_energy_pred": 116.66520407865755, "activation_energy_ref": 105.34809393930482, "activation_energy_abs_error": 11.317110139352735, "enthalpy_of_reaction_pred": 78.58377176575596, "enthalpy_of_reaction_ref": 74.09835250410833, "enthalpy_of_reaction_abs_error": 4.485419261647621 }, "002239": { "activation_energy_pred": 79.20307359224535, "activation_energy_ref": 48.412770002294565, "activation_energy_abs_error": 30.79030358995078, "enthalpy_of_reaction_pred": 26.438557974790456, "enthalpy_of_reaction_ref": 20.304887565464014, "enthalpy_of_reaction_abs_error": 6.133670409326442 }, "008703": { "activation_energy_pred": 132.62067113580997, "activation_energy_ref": 111.24501994226011, "activation_energy_abs_error": 21.375651193549857, "enthalpy_of_reaction_pred": 46.52645721967565, "enthalpy_of_reaction_ref": 48.406626057229005, "enthalpy_of_reaction_abs_error": 1.8801688375533558 }, "006699": { "activation_energy_pred": 110.95636724165524, "activation_energy_ref": 95.44257167429896, "activation_energy_abs_error": 15.513795567356283, "enthalpy_of_reaction_pred": 86.0491737833072, "enthalpy_of_reaction_ref": 70.50513273465913, "enthalpy_of_reaction_abs_error": 15.544041048648069 }, "009417": { "activation_energy_pred": 133.72415439030738, "activation_energy_ref": 115.41188124151086, "activation_energy_abs_error": 18.31227314879652, "enthalpy_of_reaction_pred": 122.23892051712028, "enthalpy_of_reaction_ref": 87.43605772947194, "enthalpy_of_reaction_abs_error": 34.80286278764834 }, "003911": { "activation_energy_pred": 89.47222387886723, "activation_energy_ref": 83.06633573962608, "activation_energy_abs_error": 6.405888139241142, "enthalpy_of_reaction_pred": 37.60851091812947, "enthalpy_of_reaction_ref": 39.16326870772173, "enthalpy_of_reaction_abs_error": 1.5547577895922586 }, "004308": { "activation_energy_pred": 89.42718374602555, "activation_energy_ref": 88.60352588552632, "activation_energy_abs_error": 0.8236578604992246, "enthalpy_of_reaction_pred": -4.39141295151785, "enthalpy_of_reaction_ref": -2.612051137301023, "enthalpy_of_reaction_abs_error": 1.779361814216827 }, "004906": { "activation_energy_pred": 119.2775317831256, "activation_energy_ref": 109.46499958762433, "activation_energy_abs_error": 9.812532195501262, "enthalpy_of_reaction_pred": 72.21059296943713, "enthalpy_of_reaction_ref": 39.28573069119011, "enthalpy_of_reaction_abs_error": 32.92486227824702 }, "001448": { "activation_energy_pred": 94.87703981917002, "activation_energy_ref": 70.33318843066809, "activation_energy_abs_error": 24.543851388501935, "enthalpy_of_reaction_pred": 45.67069469575654, "enthalpy_of_reaction_ref": 48.1838327171572, "enthalpy_of_reaction_abs_error": 2.513138021400664 }, "009625": { "activation_energy_pred": 68.50604204367846, "activation_energy_ref": 53.151961399271386, "activation_energy_abs_error": 15.354080644407077, "enthalpy_of_reaction_pred": 31.077691656915704, "enthalpy_of_reaction_ref": 27.381244062649785, "enthalpy_of_reaction_abs_error": 3.696447594265919 }, "010708": { "activation_energy_pred": 97.15156652740552, "activation_energy_ref": 88.93366977738333, "activation_energy_abs_error": 8.217896750022192, "enthalpy_of_reaction_pred": 79.18055352580268, "enthalpy_of_reaction_ref": 62.823896283167414, "enthalpy_of_reaction_abs_error": 16.356657242635265 }, "001810": { "activation_energy_pred": 110.22446508306894, "activation_energy_ref": 100.40119804345886, "activation_energy_abs_error": 9.823267039610073, "enthalpy_of_reaction_pred": 110.10060471776524, "enthalpy_of_reaction_ref": 92.97550383454654, "enthalpy_of_reaction_abs_error": 17.125100883218693 }, "008393": { "activation_energy_pred": 151.01956539935782, "activation_energy_ref": 123.97213519108482, "activation_energy_abs_error": 27.047430208273, "enthalpy_of_reaction_pred": 32.6766163725988, "enthalpy_of_reaction_ref": 33.27321129775373, "enthalpy_of_reaction_abs_error": 0.5965949251549318 }, "009241": { "activation_energy_pred": 128.09413778578164, "activation_energy_ref": 116.5593721322075, "activation_energy_abs_error": 11.53476565357414, "enthalpy_of_reaction_pred": 83.95480760643841, "enthalpy_of_reaction_ref": 62.9575871717534, "enthalpy_of_reaction_abs_error": 20.997220434685005 }, "006209": { "activation_energy_pred": 79.540874588507, "activation_energy_ref": 73.24111121546593, "activation_energy_abs_error": 6.29976337304106, "enthalpy_of_reaction_pred": -19.232136720995186, "enthalpy_of_reaction_ref": -17.65130691145896, "enthalpy_of_reaction_abs_error": 1.580829809536226 }, "010962": { "activation_energy_pred": 89.855065007956, "activation_energy_ref": 72.77862056024605, "activation_energy_abs_error": 17.076444447709946, "enthalpy_of_reaction_pred": 80.77947824148578, "enthalpy_of_reaction_ref": 69.31574604994967, "enthalpy_of_reaction_abs_error": 11.46373219153611 }, "003549": { "activation_energy_pred": 125.57189034699695, "activation_energy_ref": 106.00478207785636, "activation_energy_abs_error": 19.56710826914059, "enthalpy_of_reaction_pred": 21.394063097133767, "enthalpy_of_reaction_ref": 20.054499371850397, "enthalpy_of_reaction_abs_error": 1.3395637252833694 }, "009073": { "activation_energy_pred": 102.89418346399907, "activation_energy_ref": 87.68593123991741, "activation_energy_abs_error": 15.208252224081662, "enthalpy_of_reaction_pred": 82.44596315643867, "enthalpy_of_reaction_ref": 70.48031097085914, "enthalpy_of_reaction_abs_error": 11.965652185579529 }, "006807": { "activation_energy_pred": 118.14026842900785, "activation_energy_ref": 98.3474923283211, "activation_energy_abs_error": 19.79277610068675, "enthalpy_of_reaction_pred": 22.092185156070627, "enthalpy_of_reaction_ref": 23.225173353217542, "enthalpy_of_reaction_abs_error": 1.132988197146915 }, "002206": { "activation_energy_pred": 81.3199598355277, "activation_energy_ref": 63.758634863537736, "activation_energy_abs_error": 17.56132497198996, "enthalpy_of_reaction_pred": 55.962365048821084, "enthalpy_of_reaction_ref": 39.92410013455083, "enthalpy_of_reaction_abs_error": 16.038264914270258 }, "011611": { "activation_energy_pred": 49.476585920434445, "activation_energy_ref": 26.797520777821774, "activation_energy_abs_error": 22.67906514261267, "enthalpy_of_reaction_pred": -0.11260033209691755, "enthalpy_of_reaction_ref": -0.6133520849107299, "enthalpy_of_reaction_abs_error": 0.5007517528138123 }, "007774": { "activation_energy_pred": 122.37404091563076, "activation_energy_ref": 87.54566223250004, "activation_energy_abs_error": 34.82837868313072, "enthalpy_of_reaction_pred": 96.40840433561243, "enthalpy_of_reaction_ref": 64.95872648296063, "enthalpy_of_reaction_abs_error": 31.449677852651803 }, "005023": { "activation_energy_pred": 102.64646273342078, "activation_energy_ref": 78.66999329286045, "activation_energy_abs_error": 23.976469440560322, "enthalpy_of_reaction_pred": 23.488429274002556, "enthalpy_of_reaction_ref": 22.518204262887593, "enthalpy_of_reaction_abs_error": 0.9702250111149624 }, "000551": { "activation_energy_pred": 119.19871155067813, "activation_energy_ref": 97.384147286386, "activation_energy_abs_error": 21.81456426429213, "enthalpy_of_reaction_pred": -0.6305618596961722, "enthalpy_of_reaction_ref": -0.9661741055606399, "enthalpy_of_reaction_abs_error": 0.3356122458644677 }, "001483": { "activation_energy_pred": 96.25076387068839, "activation_energy_ref": 102.58371977729257, "activation_energy_abs_error": 6.332955906604184, "enthalpy_of_reaction_pred": -1.3962441179028247, "enthalpy_of_reaction_ref": -1.0390088765707333, "enthalpy_of_reaction_abs_error": 0.3572352413320914 }, "005211": { "activation_energy_pred": 150.22010304153082, "activation_energy_ref": 140.63106615154538, "activation_energy_abs_error": 9.589036889985437, "enthalpy_of_reaction_pred": 87.42289783482556, "enthalpy_of_reaction_ref": 68.27022770413896, "enthalpy_of_reaction_abs_error": 19.1526701306866 }, "000763": { "activation_energy_pred": 135.45819950447185, "activation_energy_ref": 87.8429256331292, "activation_energy_abs_error": 47.61527387134265, "enthalpy_of_reaction_pred": 66.72695679662866, "enthalpy_of_reaction_ref": 65.05080910233664, "enthalpy_of_reaction_abs_error": 1.6761476942920126 }, "002034": { "activation_energy_pred": 112.67915232264204, "activation_energy_ref": 122.48917159831035, "activation_energy_abs_error": 9.81001927566831, "enthalpy_of_reaction_pred": 35.67178520615562, "enthalpy_of_reaction_ref": 36.35962312176707, "enthalpy_of_reaction_abs_error": 0.6878379156114534 }, "011423": { "activation_energy_pred": 107.8485980759724, "activation_energy_ref": 109.37221754621714, "activation_energy_abs_error": 1.5236194702447392, "enthalpy_of_reaction_pred": 121.36063792681671, "enthalpy_of_reaction_ref": 101.03672173147788, "enthalpy_of_reaction_abs_error": 20.323916195338825 }, "002808": { "activation_energy_pred": 122.37404091563076, "activation_energy_ref": 129.11646645626752, "activation_energy_abs_error": 6.742425540636759, "enthalpy_of_reaction_pred": 75.26206196908606, "enthalpy_of_reaction_ref": 79.64636166594573, "enthalpy_of_reaction_abs_error": 4.384299696859671 }, "006494": { "activation_energy_pred": 108.54672013493837, "activation_energy_ref": 108.8563956785656, "activation_energy_abs_error": 0.30967554362723604, "enthalpy_of_reaction_pred": 46.81921808308107, "enthalpy_of_reaction_ref": 45.53520963882329, "enthalpy_of_reaction_abs_error": 1.284008444257779 }, "007546": { "activation_energy_pred": 105.91187236402766, "activation_energy_ref": 119.96645044736215, "activation_energy_abs_error": 14.05457808333449, "enthalpy_of_reaction_pred": 44.814932171895634, "enthalpy_of_reaction_ref": 40.02304802107392, "enthalpy_of_reaction_abs_error": 4.791884150821716 }, "005675": { "activation_energy_pred": 163.70962282590335, "activation_energy_ref": 142.84410548975575, "activation_energy_abs_error": 20.865517336147605, "enthalpy_of_reaction_pred": 69.69960556380101, "enthalpy_of_reaction_ref": 74.28660803774255, "enthalpy_of_reaction_abs_error": 4.5870024739415385 }, "000307": { "activation_energy_pred": 100.61965675579268, "activation_energy_ref": 80.1337921822851, "activation_energy_abs_error": 20.48586457350757, "enthalpy_of_reaction_pred": 70.25134719104972, "enthalpy_of_reaction_ref": 38.76271241958602, "enthalpy_of_reaction_abs_error": 31.488634771463694 }, "003582": { "activation_energy_pred": 90.50814693409484, "activation_energy_ref": 81.82222226142767, "activation_energy_abs_error": 8.68592467266717, "enthalpy_of_reaction_pred": -2.252006641792832, "enthalpy_of_reaction_ref": -2.407479918736499, "enthalpy_of_reaction_abs_error": 0.15547327694366686 }, "002450": { "activation_energy_pred": 89.1794630154327, "activation_energy_ref": 87.42161258740816, "activation_energy_abs_error": 1.7578504280245397, "enthalpy_of_reaction_pred": 76.02774422729271, "enthalpy_of_reaction_ref": 71.44930397431017, "enthalpy_of_reaction_abs_error": 4.578440252982546 }, "007122": { "activation_energy_pred": 76.97358701686608, "activation_energy_ref": 77.80536527666845, "activation_energy_abs_error": 0.8317782598023769, "enthalpy_of_reaction_pred": -0.2702407970209606, "enthalpy_of_reaction_ref": -0.9329884565086104, "enthalpy_of_reaction_abs_error": 0.6627476594876498 }, "008956": { "activation_energy_pred": 82.62612368777627, "activation_energy_ref": 72.51417238987051, "activation_energy_abs_error": 10.111951297905762, "enthalpy_of_reaction_pred": 63.258866568270605, "enthalpy_of_reaction_ref": 55.05178523084032, "enthalpy_of_reaction_abs_error": 8.207081337430282 }, "010195": { "activation_energy_pred": 87.85077909677057, "activation_energy_ref": 79.21714896647609, "activation_energy_abs_error": 8.633630130294478, "enthalpy_of_reaction_pred": -5.697576803766424, "enthalpy_of_reaction_ref": -3.0516348110395484, "enthalpy_of_reaction_abs_error": 2.6459419927268755 }, "011047": { "activation_energy_pred": 96.02556320652366, "activation_energy_ref": 79.83259191282559, "activation_energy_abs_error": 16.192971293698065, "enthalpy_of_reaction_pred": 52.08891362493159, "enthalpy_of_reaction_ref": 52.978236662747804, "enthalpy_of_reaction_abs_error": 0.8893230378162116 }, "009884": { "activation_energy_pred": 100.2368156266748, "activation_energy_ref": 75.61122696247185, "activation_energy_abs_error": 24.62558866420295, "enthalpy_of_reaction_pred": 24.276631598651875, "enthalpy_of_reaction_ref": 25.573446751222946, "enthalpy_of_reaction_abs_error": 1.296815152571071 }, "008358": { "activation_energy_pred": 102.55638246773742, "activation_energy_ref": 93.49243118567392, "activation_energy_abs_error": 9.063951282063499, "enthalpy_of_reaction_pred": 87.91833929601125, "enthalpy_of_reaction_ref": 92.0384218202089, "enthalpy_of_reaction_abs_error": 4.120082524197642 }, "002662": { "activation_energy_pred": 75.80254356312798, "activation_energy_ref": 72.16111241755425, "activation_energy_abs_error": 3.6414311455737334, "enthalpy_of_reaction_pred": 40.46855935323401, "enthalpy_of_reaction_ref": 30.09523197679664, "enthalpy_of_reaction_abs_error": 10.373327376437373 }, "007310": { "activation_energy_pred": 129.4678618372709, "activation_energy_ref": 100.1535287227598, "activation_energy_abs_error": 29.3143331145111, "enthalpy_of_reaction_pred": 54.476040665234905, "enthalpy_of_reaction_ref": 50.358897254162, "enthalpy_of_reaction_abs_error": 4.117143411072902 }, "011275": { "activation_energy_pred": 98.02984911770909, "activation_energy_ref": 93.93976974661928, "activation_energy_abs_error": 4.090079371089814, "enthalpy_of_reaction_pred": 52.42671462119324, "enthalpy_of_reaction_ref": 50.96399332265719, "enthalpy_of_reaction_abs_error": 1.462721298536053 }, "005447": { "activation_energy_pred": 78.93283279522439, "activation_energy_ref": 58.50271911476739, "activation_energy_abs_error": 20.430113680456998, "enthalpy_of_reaction_pred": 16.372088285919745, "enthalpy_of_reaction_ref": 17.51678840070963, "enthalpy_of_reaction_abs_error": 1.1447001147898845 }, "004595": { "activation_energy_pred": 132.21530994027853, "activation_energy_ref": 92.86969639122253, "activation_energy_abs_error": 39.345613549056, "enthalpy_of_reaction_pred": 91.78053068669396, "enthalpy_of_reaction_ref": 78.12952166164177, "enthalpy_of_reaction_abs_error": 13.65100902505219 }, "000909": { "activation_energy_pred": 83.51566631128662, "activation_energy_ref": 66.9729433421162, "activation_energy_abs_error": 16.542722969170427, "enthalpy_of_reaction_pred": 22.70022694938234, "enthalpy_of_reaction_ref": 22.640156081091845, "enthalpy_of_reaction_abs_error": 0.06007086829049513 }, "000135": { "activation_energy_pred": 132.37295040520257, "activation_energy_ref": 109.19402230688138, "activation_energy_abs_error": 23.178928098321194, "enthalpy_of_reaction_pred": 89.53978407810791, "enthalpy_of_reaction_ref": 71.98812142785755, "enthalpy_of_reaction_abs_error": 17.551662650250364 }, "005681": { "activation_energy_pred": 90.26042620348744, "activation_energy_ref": 94.67993509100052, "activation_energy_abs_error": 4.419508887513075, "enthalpy_of_reaction_pred": 13.241799053794239, "enthalpy_of_reaction_ref": 14.011936771159526, "enthalpy_of_reaction_abs_error": 0.7701377173652872 }, "004753": { "activation_energy_pred": 93.64969619939802, "activation_energy_ref": 93.01225725136464, "activation_energy_abs_error": 0.6374389480333775, "enthalpy_of_reaction_pred": 43.21600745621254, "enthalpy_of_reaction_ref": 44.66630056494614, "enthalpy_of_reaction_abs_error": 1.4502931087336037 }, "001221": { "activation_energy_pred": 125.71827077868511, "activation_energy_ref": 81.87541554731433, "activation_energy_abs_error": 43.84285523137078, "enthalpy_of_reaction_pred": 78.16715053698863, "enthalpy_of_reaction_ref": 41.24607347944402, "enthalpy_of_reaction_abs_error": 36.92107705754461 }, "003576": { "activation_energy_pred": 92.33227231394267, "activation_energy_ref": 91.47074840727146, "activation_energy_abs_error": 0.8615239066712093, "enthalpy_of_reaction_pred": 100.48453635725309, "enthalpy_of_reaction_ref": 76.58705360663589, "enthalpy_of_reaction_abs_error": 23.8974827506172 }, "006838": { "activation_energy_pred": 97.60196785576409, "activation_energy_ref": 70.6289814512129, "activation_energy_abs_error": 26.972986404551193, "enthalpy_of_reaction_pred": 45.73825489502633, "enthalpy_of_reaction_ref": 49.242139768379275, "enthalpy_of_reaction_abs_error": 3.503884873352945 }, "010161": { "activation_energy_pred": 120.82015633277479, "activation_energy_ref": 100.03708976329654, "activation_energy_abs_error": 20.78306656947825, "enthalpy_of_reaction_pred": 32.45141570837586, "enthalpy_of_reaction_ref": 32.07364647250506, "enthalpy_of_reaction_abs_error": 0.3777692358708009 }, "009870": { "activation_energy_pred": 134.33219618358999, "activation_energy_ref": 126.48900262013194, "activation_energy_abs_error": 7.843193563458044, "enthalpy_of_reaction_pred": 45.78329502788256, "enthalpy_of_reaction_ref": 44.82476897788001, "enthalpy_of_reaction_abs_error": 0.958526050002547 }, "006004": { "activation_energy_pred": 92.24219204825931, "activation_energy_ref": 75.8382691690058, "activation_energy_abs_error": 16.403922879253514, "enthalpy_of_reaction_pred": 53.93555907119298, "enthalpy_of_reaction_ref": 34.59228416840779, "enthalpy_of_reaction_abs_error": 19.343274902785197 }, "003744": { "activation_energy_pred": 86.8486361411633, "activation_energy_ref": 97.65213523758575, "activation_energy_abs_error": 10.803499096422456, "enthalpy_of_reaction_pred": 29.951688335975632, "enthalpy_of_reaction_ref": 24.30206158675719, "enthalpy_of_reaction_abs_error": 5.6496267492184415 }, "002696": { "activation_energy_pred": 132.03514940897003, "activation_energy_ref": 109.47563832014566, "activation_energy_abs_error": 22.559511088824365, "enthalpy_of_reaction_pred": 23.84875033670687, "enthalpy_of_reaction_ref": 22.917740848177345, "enthalpy_of_reaction_abs_error": 0.9310094885295257 }, "010353": { "activation_energy_pred": 92.24219204825931, "activation_energy_ref": 89.48075096562388, "activation_energy_abs_error": 2.7614410826354288, "enthalpy_of_reaction_pred": 41.43692220916273, "enthalpy_of_reaction_ref": 42.983533821301535, "enthalpy_of_reaction_abs_error": 1.546611612138804 }, "006236": { "activation_energy_pred": 79.13551339300466, "activation_energy_ref": 72.80852502514608, "activation_energy_abs_error": 6.326988367858576, "enthalpy_of_reaction_pred": 7.375321751926094, "enthalpy_of_reaction_ref": 9.36630471146782, "enthalpy_of_reaction_abs_error": 1.990982959541725 }, "011281": { "activation_energy_pred": 129.31022137234686, "activation_energy_ref": 67.57868863191106, "activation_energy_abs_error": 61.731532740435796, "enthalpy_of_reaction_pred": 113.0056932856969, "enthalpy_of_reaction_ref": 31.08461891199113, "enthalpy_of_reaction_abs_error": 81.92107437370578 }, "004561": { "activation_energy_pred": 109.13224186180742, "activation_energy_ref": 93.36591480090283, "activation_energy_abs_error": 15.766327060904587, "enthalpy_of_reaction_pred": 38.22781274461886, "enthalpy_of_reaction_ref": 35.60849983087974, "enthalpy_of_reaction_abs_error": 2.6193129137391225 }, "001013": { "activation_energy_pred": 121.76599912234815, "activation_energy_ref": 109.90932095769676, "activation_energy_abs_error": 11.856678164651385, "enthalpy_of_reaction_pred": 50.19722804581397, "enthalpy_of_reaction_ref": 37.430164599238196, "enthalpy_of_reaction_abs_error": 12.767063446575776 }, "003320": { "activation_energy_pred": 114.57083790175966, "activation_energy_ref": 65.94859703967813, "activation_energy_abs_error": 48.622240862081526, "enthalpy_of_reaction_pred": 24.60317256167764, "enthalpy_of_reaction_ref": 18.682825584168313, "enthalpy_of_reaction_abs_error": 5.920346977509325 }, "006652": { "activation_energy_pred": 117.84750756557332, "activation_energy_ref": 76.41517845424823, "activation_energy_abs_error": 41.43232911132509, "enthalpy_of_reaction_pred": 82.2432825586584, "enthalpy_of_reaction_ref": 64.27863173987134, "enthalpy_of_reaction_abs_error": 17.96465081878705 }, "010737": { "activation_energy_pred": 113.9965762080974, "activation_energy_ref": 104.86969297024189, "activation_energy_abs_error": 9.126883237855509, "enthalpy_of_reaction_pred": 40.73880015022587, "enthalpy_of_reaction_ref": 39.33062761189649, "enthalpy_of_reaction_abs_error": 1.4081725383293815 }, "007780": { "activation_energy_pred": 123.9391855316644, "activation_energy_ref": 126.72204820954357, "activation_energy_abs_error": 2.782862677879166, "enthalpy_of_reaction_pred": 58.079251292103436, "enthalpy_of_reaction_ref": 58.97594294263399, "enthalpy_of_reaction_abs_error": 0.8966916505305562 }, "004105": { "activation_energy_pred": 149.3643405176117, "activation_energy_ref": 125.00162776128855, "activation_energy_abs_error": 24.362712756323162, "enthalpy_of_reaction_pred": 30.920051191962557, "enthalpy_of_reaction_ref": 31.638332624104805, "enthalpy_of_reaction_abs_error": 0.7182814321422484 }, "004939": { "activation_energy_pred": 106.72259475509054, "activation_energy_ref": 81.37351052151644, "activation_energy_abs_error": 25.349084233574104, "enthalpy_of_reaction_pred": 72.81863476271974, "enthalpy_of_reaction_ref": 49.71171186771244, "enthalpy_of_reaction_abs_error": 23.1069228950073 }, "001477": { "activation_energy_pred": 77.18752764782403, "activation_energy_ref": 73.58446587558137, "activation_energy_abs_error": 3.603061772242654, "enthalpy_of_reaction_pred": 14.221421942987945, "enthalpy_of_reaction_ref": 14.948159411316738, "enthalpy_of_reaction_abs_error": 0.7267374683287926 }, "004337": { "activation_energy_pred": 105.36013073677896, "activation_energy_ref": 99.69070806034142, "activation_energy_abs_error": 5.669422676437534, "enthalpy_of_reaction_pred": -11.7329546038236, "enthalpy_of_reaction_ref": -9.88488410669379, "enthalpy_of_reaction_abs_error": 1.848070497129811 }, "000797": { "activation_energy_pred": 160.5455534941866, "activation_energy_ref": 128.73913611270837, "activation_energy_abs_error": 31.80641738147824, "enthalpy_of_reaction_pred": 76.70334621984512, "enthalpy_of_reaction_ref": 51.67310862086015, "enthalpy_of_reaction_abs_error": 25.030237598984968 }, "001645": { "activation_energy_pred": 115.7756614551181, "activation_energy_ref": 88.05402489533299, "activation_energy_abs_error": 27.72163655978511, "enthalpy_of_reaction_pred": 17.453051473974483, "enthalpy_of_reaction_ref": 5.368342161818873, "enthalpy_of_reaction_abs_error": 12.08470931215561 }, "009428": { "activation_energy_pred": 142.84478128960473, "activation_energy_ref": 112.38960182463052, "activation_energy_abs_error": 30.455179464974208, "enthalpy_of_reaction_pred": 33.50985883004614, "enthalpy_of_reaction_ref": 31.39202343011857, "enthalpy_of_reaction_abs_error": 2.1178353999275714 }, "003112": { "activation_energy_pred": 94.64057912179851, "activation_energy_ref": 73.73551668759319, "activation_energy_abs_error": 20.90506243420532, "enthalpy_of_reaction_pred": 66.40041583357379, "enthalpy_of_reaction_ref": 29.40171097870916, "enthalpy_of_reaction_abs_error": 36.99870485486463 }, "006460": { "activation_energy_pred": 101.3402988811431, "activation_energy_ref": 89.28972642106237, "activation_energy_abs_error": 12.05057246008073, "enthalpy_of_reaction_pred": 47.56238027487416, "enthalpy_of_reaction_ref": 47.280284054839285, "enthalpy_of_reaction_abs_error": 0.2820962200348731 }, "010505": { "activation_energy_pred": 99.65129389983485, "activation_energy_ref": 95.98252993996721, "activation_energy_abs_error": 3.668763959867647, "enthalpy_of_reaction_pred": 20.44822030758951, "enthalpy_of_reaction_ref": 20.384710971993627, "enthalpy_of_reaction_abs_error": 0.06350933559588157 }, "003343": { "activation_energy_pred": 69.45188483322272, "activation_energy_ref": 63.42948206004803, "activation_energy_abs_error": 6.02240277317469, "enthalpy_of_reaction_pred": 80.396637112397, "enthalpy_of_reaction_ref": 54.30066470091697, "enthalpy_of_reaction_abs_error": 26.095972411480034 }, "002291": { "activation_energy_pred": 115.07753939615213, "activation_energy_ref": 93.78634826664347, "activation_energy_abs_error": 21.29119112950866, "enthalpy_of_reaction_pred": 59.700696074200096, "enthalpy_of_reaction_ref": 57.7904695951147, "enthalpy_of_reaction_abs_error": 1.9102264790853951 }, "009679": { "activation_energy_pred": 119.24375168350525, "activation_energy_ref": 96.19906029643607, "activation_energy_abs_error": 23.04469138706918, "enthalpy_of_reaction_pred": 23.30826874266495, "enthalpy_of_reaction_ref": 23.31366630483535, "enthalpy_of_reaction_abs_error": 0.0053975621704012156 }, "010754": { "activation_energy_pred": 112.26253109390382, "activation_energy_ref": 105.20766761532286, "activation_energy_abs_error": 7.054863478580955, "enthalpy_of_reaction_pred": 83.75212700868724, "enthalpy_of_reaction_ref": 85.83966527727898, "enthalpy_of_reaction_abs_error": 2.087538268591743 }, "006631": { "activation_energy_pred": 94.78695955351577, "activation_energy_ref": 82.0829562661529, "activation_energy_abs_error": 12.704003287362866, "enthalpy_of_reaction_pred": -0.06756019926979207, "enthalpy_of_reaction_ref": 0.3437088264618069, "enthalpy_of_reaction_abs_error": 0.41126902573159896 }, "011686": { "activation_energy_pred": 79.968755850452, "activation_energy_ref": 66.88053887317074, "activation_energy_abs_error": 13.088216977281263, "enthalpy_of_reaction_pred": 47.76506087265443, "enthalpy_of_reaction_ref": 45.70672058471246, "enthalpy_of_reaction_abs_error": 2.0583402879419737 }, "004166": { "activation_energy_pred": 100.82233735354384, "activation_energy_ref": 86.58636343418038, "activation_energy_abs_error": 14.23597391936346, "enthalpy_of_reaction_pred": 11.01231247841497, "enthalpy_of_reaction_ref": 13.233849524578545, "enthalpy_of_reaction_abs_error": 2.2215370461635757 }, "001414": { "activation_energy_pred": 72.13177273698966, "activation_energy_ref": 55.835153471300146, "activation_energy_abs_error": 16.296619265689515, "enthalpy_of_reaction_pred": 3.9410116231592838, "enthalpy_of_reaction_ref": 4.119732515653595, "enthalpy_of_reaction_abs_error": 0.17872089249431156 }, "005888": { "activation_energy_pred": 105.96817253009067, "activation_energy_ref": 85.85261644484126, "activation_energy_abs_error": 20.11555608524941, "enthalpy_of_reaction_pred": 15.347425263898913, "enthalpy_of_reaction_ref": 15.323690810822882, "enthalpy_of_reaction_abs_error": 0.02373445307603106 }, "005286": { "activation_energy_pred": 107.40945678082062, "activation_energy_ref": 97.57947303171386, "activation_energy_abs_error": 9.82998374910676, "enthalpy_of_reaction_pred": 51.931273159978446, "enthalpy_of_reaction_ref": 51.200117159751244, "enthalpy_of_reaction_abs_error": 0.7311560002272017 }, "004354": { "activation_energy_pred": 82.46848322285223, "activation_energy_ref": 84.42144490932696, "activation_energy_abs_error": 1.9529616864747368, "enthalpy_of_reaction_pred": -3.1528092985099647, "enthalpy_of_reaction_ref": -5.175027207762469, "enthalpy_of_reaction_abs_error": 2.022217909252504 }, "001626": { "activation_energy_pred": 160.95091468971805, "activation_energy_ref": 125.03085489250952, "activation_energy_abs_error": 35.92005979720852, "enthalpy_of_reaction_pred": 127.12577492982382, "enthalpy_of_reaction_ref": 118.68530675795046, "enthalpy_of_reaction_abs_error": 8.440468171873363 }, "003171": { "activation_energy_pred": 87.83951906353468, "activation_energy_ref": 83.1913593421632, "activation_energy_abs_error": 4.648159721371485, "enthalpy_of_reaction_pred": 87.36659766876255, "enthalpy_of_reaction_ref": 61.86250041110907, "enthalpy_of_reaction_abs_error": 25.504097257653484 }, "008599": { "activation_energy_pred": 82.26580262507196, "activation_energy_ref": 80.13199913676362, "activation_energy_abs_error": 2.133803488308331, "enthalpy_of_reaction_pred": 71.30979031272, "enthalpy_of_reaction_ref": 58.53097592809354, "enthalpy_of_reaction_abs_error": 12.778814384626457 }, "010566": { "activation_energy_pred": 130.77402568954858, "activation_energy_ref": 110.57974057178944, "activation_energy_abs_error": 20.194285117759136, "enthalpy_of_reaction_pred": 59.11517434736015, "enthalpy_of_reaction_ref": 55.856317357043736, "enthalpy_of_reaction_abs_error": 3.258856990316417 }, "006403": { "activation_energy_pred": 104.38050784758525, "activation_energy_ref": 99.02345008982229, "activation_energy_abs_error": 5.357057757762959, "enthalpy_of_reaction_pred": 35.33398420989397, "enthalpy_of_reaction_ref": 41.310756777151255, "enthalpy_of_reaction_abs_error": 5.976772567257285 }, "004730": { "activation_energy_pred": 110.93384717524168, "activation_energy_ref": 125.92933083118987, "activation_energy_abs_error": 14.995483655948192, "enthalpy_of_reaction_pred": 47.539860208460595, "enthalpy_of_reaction_ref": 48.135408189322334, "enthalpy_of_reaction_abs_error": 0.5955479808617383 }, "000390": { "activation_energy_pred": 90.64326733260532, "activation_energy_ref": 81.07036083115963, "activation_energy_abs_error": 9.572906501445686, "enthalpy_of_reaction_pred": 92.5574729781365, "enthalpy_of_reaction_ref": 71.36308743880363, "enthalpy_of_reaction_abs_error": 21.19438553933287 }, "001242": { "activation_energy_pred": 121.4844982920913, "activation_energy_ref": 93.97380328649888, "activation_energy_abs_error": 27.510695005592424, "enthalpy_of_reaction_pred": 112.54403192413156, "enthalpy_of_reaction_ref": 89.89692157146055, "enthalpy_of_reaction_abs_error": 22.647110352671007 }, "007989": { "activation_energy_pred": 102.46630220205407, "activation_energy_ref": 89.34759364835918, "activation_energy_abs_error": 13.118708553694887, "enthalpy_of_reaction_pred": 67.9880805160501, "enthalpy_of_reaction_ref": 45.40193660877412, "enthalpy_of_reaction_abs_error": 22.586143907275982 }, "003515": { "activation_energy_pred": 88.23362022585934, "activation_energy_ref": 77.25576043367619, "activation_energy_abs_error": 10.977859792183153, "enthalpy_of_reaction_pred": 3.0627290328557137, "enthalpy_of_reaction_ref": 3.511533099139342, "enthalpy_of_reaction_abs_error": 0.44880406628362834 }, "009813": { "activation_energy_pred": 94.08883749454981, "activation_energy_ref": 74.40235234424472, "activation_energy_abs_error": 19.68648515030509, "enthalpy_of_reaction_pred": 85.93657345121028, "enthalpy_of_reaction_ref": 70.15506855523563, "enthalpy_of_reaction_abs_error": 15.78150489597465 }, "006067": { "activation_energy_pred": 61.56986158690415, "activation_energy_ref": 46.425368190713925, "activation_energy_abs_error": 15.144493396190228, "enthalpy_of_reaction_pred": 11.789254769857507, "enthalpy_of_reaction_ref": 13.26497286389349, "enthalpy_of_reaction_abs_error": 1.475718094035983 }, "010102": { "activation_energy_pred": 98.30008991473005, "activation_energy_ref": 99.21541671434534, "activation_energy_abs_error": 0.9153267996152863, "enthalpy_of_reaction_pred": 16.034287289628992, "enthalpy_of_reaction_ref": 16.390186734875897, "enthalpy_of_reaction_abs_error": 0.3558994452469051 }, "003727": { "activation_energy_pred": 70.52158798807068, "activation_energy_ref": 58.992557322082575, "activation_energy_abs_error": 11.529030665988103, "enthalpy_of_reaction_pred": 55.3993633883656, "enthalpy_of_reaction_ref": 50.61681091765058, "enthalpy_of_reaction_abs_error": 4.782552470715018 }, "006255": { "activation_energy_pred": 108.37781963680754, "activation_energy_ref": 94.34235458460171, "activation_energy_abs_error": 14.035465052205836, "enthalpy_of_reaction_pred": 44.76989203906851, "enthalpy_of_reaction_ref": 44.20046672763419, "enthalpy_of_reaction_abs_error": 0.5694253114343155 }, "010330": { "activation_energy_pred": 106.15959309463506, "activation_energy_ref": 98.19773286799318, "activation_energy_abs_error": 7.961860226641875, "enthalpy_of_reaction_pred": 110.6185662453936, "enthalpy_of_reaction_ref": 87.86488921698765, "enthalpy_of_reaction_abs_error": 22.753677028405946 }, "007387": { "activation_energy_pred": 111.58692910135142, "activation_energy_ref": 101.53575590165565, "activation_energy_abs_error": 10.051173199695768, "enthalpy_of_reaction_pred": 67.15483805857366, "enthalpy_of_reaction_ref": 71.41204892651876, "enthalpy_of_reaction_abs_error": 4.257210867945105 }, "004502": { "activation_energy_pred": 96.71242523225374, "activation_energy_ref": 60.90268372930586, "activation_energy_abs_error": 35.80974150294787, "enthalpy_of_reaction_pred": 19.997818979230942, "enthalpy_of_reaction_ref": 20.109530319197802, "enthalpy_of_reaction_abs_error": 0.11171133996685967 }, "001070": { "activation_energy_pred": 93.30063516990049, "activation_energy_ref": 82.06077562682913, "activation_energy_abs_error": 11.239859543071361, "enthalpy_of_reaction_pred": 75.419702433981, "enthalpy_of_reaction_ref": 75.35847437588382, "enthalpy_of_reaction_abs_error": 0.06122805809718557 }, "005616": { "activation_energy_pred": 118.59066975736641, "activation_energy_ref": 104.43844751661527, "activation_energy_abs_error": 14.152222240751144, "enthalpy_of_reaction_pred": 11.75547467020806, "enthalpy_of_reaction_ref": 13.281961615517503, "enthalpy_of_reaction_abs_error": 1.5264869453094434 }, "000364": { "activation_energy_pred": 150.22010304150172, "activation_energy_ref": 127.6438008583209, "activation_energy_abs_error": 22.576302183180815, "enthalpy_of_reaction_pred": 56.851907672331436, "enthalpy_of_reaction_ref": 61.50102076801704, "enthalpy_of_reaction_abs_error": 4.649113095685607 }, "011818": { "activation_energy_pred": 74.7441004414577, "activation_energy_ref": 74.54846396663925, "activation_energy_abs_error": 0.19563647481845692, "enthalpy_of_reaction_pred": 49.58918625253136, "enthalpy_of_reaction_ref": 42.89527248343802, "enthalpy_of_reaction_abs_error": 6.693913769093342 }, "002433": { "activation_energy_pred": 80.6443578430044, "activation_energy_ref": 93.59833231614903, "activation_energy_abs_error": 12.953974473144626, "enthalpy_of_reaction_pred": -1.9029456123244017, "enthalpy_of_reaction_ref": -8.048665260663256, "enthalpy_of_reaction_abs_error": 6.145719648338854 }, "008109": { "activation_energy_pred": 104.74082891028957, "activation_energy_ref": 73.93423456081655, "activation_energy_abs_error": 30.806594349473016, "enthalpy_of_reaction_pred": 17.092730411270168, "enthalpy_of_reaction_ref": 17.825654827582184, "enthalpy_of_reaction_abs_error": 0.7329244163120165 }, "011024": { "activation_energy_pred": 56.502846642863005, "activation_energy_ref": 35.325671092869015, "activation_energy_abs_error": 21.17717554999399, "enthalpy_of_reaction_pred": 20.740981171024032, "enthalpy_of_reaction_ref": 19.478293336404022, "enthalpy_of_reaction_abs_error": 1.26268783462001 }, "006093": { "activation_energy_pred": 79.01165302767185, "activation_energy_ref": 88.35044341726461, "activation_energy_abs_error": 9.33879038959276, "enthalpy_of_reaction_pred": 11.226253109387471, "enthalpy_of_reaction_ref": 14.1755078399583, "enthalpy_of_reaction_abs_error": 2.9492547305708285 }, "007141": { "activation_energy_pred": 73.07761552653392, "activation_energy_ref": 125.12279764001141, "activation_energy_abs_error": 52.045182113477495, "enthalpy_of_reaction_pred": 79.00039299446507, "enthalpy_of_reaction_ref": 78.60410078443238, "enthalpy_of_reaction_abs_error": 0.39629221003269777 }, "008935": { "activation_energy_pred": 124.37832682681619, "activation_energy_ref": 115.86705701905885, "activation_energy_abs_error": 8.511269807757344, "enthalpy_of_reaction_pred": 25.71791584941093, "enthalpy_of_reaction_ref": 29.923630795063218, "enthalpy_of_reaction_abs_error": 4.205714945652289 }, "002601": { "activation_energy_pred": 116.04590225213906, "activation_energy_ref": 119.82079678139417, "activation_energy_abs_error": 3.774894529255107, "enthalpy_of_reaction_pred": 33.19457790016895, "enthalpy_of_reaction_ref": 28.74402051931247, "enthalpy_of_reaction_abs_error": 4.4505573808564804 }, "011216": { "activation_energy_pred": 113.14081368420739, "activation_energy_ref": 97.82015327762929, "activation_energy_abs_error": 15.3206604065781, "enthalpy_of_reaction_pred": 90.15908590462641, "enthalpy_of_reaction_ref": 90.51820725828293, "enthalpy_of_reaction_abs_error": 0.3591213536565192 }, "007373": { "activation_energy_pred": 91.04862852810766, "activation_energy_ref": 65.95736303299782, "activation_energy_abs_error": 25.091265495109838, "enthalpy_of_reaction_pred": 7.409101851517335, "enthalpy_of_reaction_ref": 5.974960442777956, "enthalpy_of_reaction_abs_error": 1.4341414087393787 }, "005424": { "activation_energy_pred": 73.12265565939015, "activation_energy_ref": 50.66972759735654, "activation_energy_abs_error": 22.452928062033607, "enthalpy_of_reaction_pred": 13.106678655312862, "enthalpy_of_reaction_ref": 15.55010814339039, "enthalpy_of_reaction_abs_error": 2.443429488077527 }, "000156": { "activation_energy_pred": 141.56113750376971, "activation_energy_ref": 137.92172645099345, "activation_energy_abs_error": 3.6394110527762678, "enthalpy_of_reaction_pred": 128.52201904772664, "enthalpy_of_reaction_ref": 130.05527487467043, "enthalpy_of_reaction_abs_error": 1.5332558269437868 }, "001084": { "activation_energy_pred": 33.30717823226587, "activation_energy_ref": 28.972162373451283, "activation_energy_abs_error": 4.335015858814586, "enthalpy_of_reaction_pred": 6.868620257475413, "enthalpy_of_reaction_ref": 7.8414554903283715, "enthalpy_of_reaction_abs_error": 0.9728352328529581 }, "002265": { "activation_energy_pred": 65.55591334291967, "activation_energy_ref": 60.74222228353028, "activation_energy_abs_error": 4.8136910593893845, "enthalpy_of_reaction_pred": -15.26860503142234, "enthalpy_of_reaction_ref": -12.959443845989881, "enthalpy_of_reaction_abs_error": 2.3091611854324583 }, "007717": { "activation_energy_pred": 77.33390807951218, "activation_energy_ref": 66.23513548803749, "activation_energy_abs_error": 11.098772591474699, "enthalpy_of_reaction_pred": 84.49528920045123, "enthalpy_of_reaction_ref": 61.25568264487083, "enthalpy_of_reaction_abs_error": 23.239606555580394 }, "011672": { "activation_energy_pred": 62.853505372739164, "activation_energy_ref": 61.89138216106221, "activation_energy_abs_error": 0.9621232116769534, "enthalpy_of_reaction_pred": -26.888959303149022, "enthalpy_of_reaction_ref": -30.56052433620789, "enthalpy_of_reaction_abs_error": 3.6715650330588687 }, "005040": { "activation_energy_pred": 101.05879805094446, "activation_energy_ref": 108.94335945232888, "activation_energy_abs_error": 7.884561401384417, "enthalpy_of_reaction_pred": -6.5308192612137645, "enthalpy_of_reaction_ref": -5.657910351321334, "enthalpy_of_reaction_abs_error": 0.8729089098924305 }, "004192": { "activation_energy_pred": 101.56549954533693, "activation_energy_ref": 79.98001283369376, "activation_energy_abs_error": 21.58548671164317, "enthalpy_of_reaction_pred": 78.9215727619885, "enthalpy_of_reaction_ref": 58.38058713852661, "enthalpy_of_reaction_abs_error": 20.540985623461893 }, "000532": { "activation_energy_pred": 107.6684375446348, "activation_energy_ref": 60.51895592681831, "activation_energy_abs_error": 47.14948161781649, "enthalpy_of_reaction_pred": 98.52529057892389, "enthalpy_of_reaction_ref": 49.192010548344115, "enthalpy_of_reaction_abs_error": 49.33328003057977 }, "005272": { "activation_energy_pred": 89.70868457623874, "activation_energy_ref": 67.97618656451232, "activation_energy_abs_error": 21.73249801172642, "enthalpy_of_reaction_pred": 75.49852266645757, "enthalpy_of_reaction_ref": 50.84180618840037, "enthalpy_of_reaction_abs_error": 24.656716478057206 }, "000700": { "activation_energy_pred": 88.69528158742469, "activation_energy_ref": 63.908453058771556, "activation_energy_abs_error": 24.786828528653132, "enthalpy_of_reaction_pred": 75.59986296534771, "enthalpy_of_reaction_ref": 49.08843101459206, "enthalpy_of_reaction_abs_error": 26.51143195075565 }, "003185": { "activation_energy_pred": 104.72956887705368, "activation_energy_ref": 80.83412517193938, "activation_energy_abs_error": 23.895443705114303, "enthalpy_of_reaction_pred": 19.175836554932175, "enthalpy_of_reaction_ref": 15.457480532088084, "enthalpy_of_reaction_abs_error": 3.718356022844091 }, "002057": { "activation_energy_pred": 71.03954951566993, "activation_energy_ref": 97.55083713994827, "activation_energy_abs_error": 26.51128762427834, "enthalpy_of_reaction_pred": 19.581197750463616, "enthalpy_of_reaction_ref": 14.073763457563473, "enthalpy_of_reaction_abs_error": 5.507434292900143 }, "007525": { "activation_energy_pred": 113.0732534849667, "activation_energy_ref": 62.45307710318593, "activation_energy_abs_error": 50.620176381780766, "enthalpy_of_reaction_pred": 18.02731316763675, "enthalpy_of_reaction_ref": 18.528949222614756, "enthalpy_of_reaction_abs_error": 0.5016360549780075 }, "010592": { "activation_energy_pred": 137.642645947024, "activation_energy_ref": 83.03408871919964, "activation_energy_abs_error": 54.60855722782435, "enthalpy_of_reaction_pred": 86.70225570944604, "enthalpy_of_reaction_ref": 40.20533280231757, "enthalpy_of_reaction_abs_error": 46.496922907128464 }, "011440": { "activation_energy_pred": 111.94725016405573, "activation_energy_ref": 76.76264336402528, "activation_energy_abs_error": 35.18460680003045, "enthalpy_of_reaction_pred": 19.43481731877546, "enthalpy_of_reaction_ref": 22.635841388924746, "enthalpy_of_reaction_abs_error": 3.2010240701492876 }, "001873": { "activation_energy_pred": 115.00997919691144, "activation_energy_ref": 134.71982747377479, "activation_energy_abs_error": 19.70984827686334, "enthalpy_of_reaction_pred": 95.39500134679838, "enthalpy_of_reaction_ref": 96.81426767574158, "enthalpy_of_reaction_abs_error": 1.4192663289431948 }, "009222": { "activation_energy_pred": 59.25029474584153, "activation_energy_ref": 57.74573294032598, "activation_energy_abs_error": 1.50456180551555, "enthalpy_of_reaction_pred": 38.666954039770644, "enthalpy_of_reaction_ref": 33.350065768754575, "enthalpy_of_reaction_abs_error": 5.316888271016069 }, "003718": { "activation_energy_pred": 73.60683708733995, "activation_energy_ref": 68.57891434957855, "activation_energy_abs_error": 5.027922737761401, "enthalpy_of_reaction_pred": 10.956012312351959, "enthalpy_of_reaction_ref": 13.273701457597781, "enthalpy_of_reaction_abs_error": 2.317689145245822 }, "009010": { "activation_energy_pred": 73.59557705413317, "activation_energy_ref": 60.38757810086827, "activation_energy_abs_error": 13.207998953264905, "enthalpy_of_reaction_pred": 22.182265421753982, "enthalpy_of_reaction_ref": 21.22196495506796, "enthalpy_of_reaction_abs_error": 0.9603004666860215 }, "006864": { "activation_energy_pred": 110.21320504986215, "activation_energy_ref": 92.24828106095083, "activation_energy_abs_error": 17.964923988911323, "enthalpy_of_reaction_pred": 28.803164948680205, "enthalpy_of_reaction_ref": 26.698786495544482, "enthalpy_of_reaction_abs_error": 2.1043784531357232 }, "010901": { "activation_energy_pred": 130.84158588878927, "activation_energy_ref": 112.38691928450135, "activation_energy_abs_error": 18.454666604287922, "enthalpy_of_reaction_pred": 15.5388458284433, "enthalpy_of_reaction_ref": 16.294831277191406, "enthalpy_of_reaction_abs_error": 0.7559854487481061 }, "006058": { "activation_energy_pred": 134.48983664851403, "activation_energy_ref": 108.73294662273838, "activation_energy_abs_error": 25.756890025775647, "enthalpy_of_reaction_pred": 66.71569676342187, "enthalpy_of_reaction_ref": 68.23787356785033, "enthalpy_of_reaction_abs_error": 1.5221768044284545 }, "009474": { "activation_energy_pred": 89.13442288257647, "activation_energy_ref": 60.54414572499809, "activation_energy_abs_error": 28.590277157578385, "enthalpy_of_reaction_pred": 68.64116244215984, "enthalpy_of_reaction_ref": 34.13259007179295, "enthalpy_of_reaction_abs_error": 34.50857237036689 }, "010559": { "activation_energy_pred": 100.97997781849699, "activation_energy_ref": 53.275909262301866, "activation_energy_abs_error": 47.704068556195125, "enthalpy_of_reaction_pred": 29.613887339743087, "enthalpy_of_reaction_ref": 29.741389374714345, "enthalpy_of_reaction_abs_error": 0.12750203497125767 }, "003972": { "activation_energy_pred": 87.46793796765269, "activation_energy_ref": 57.962240580964135, "activation_energy_abs_error": 29.505697386688553, "enthalpy_of_reaction_pred": 70.56662812092691, "enthalpy_of_reaction_ref": 33.702647014084505, "enthalpy_of_reaction_abs_error": 36.8639811068424 }, "001619": { "activation_energy_pred": 92.6250331774063, "activation_energy_ref": 78.64677945917356, "activation_energy_abs_error": 13.978253718232736, "enthalpy_of_reaction_pred": -6.801060058234725, "enthalpy_of_reaction_ref": -6.725927295570727, "enthalpy_of_reaction_abs_error": 0.07513276266399771 }, "004159": { "activation_energy_pred": 85.40735189040424, "activation_energy_ref": 61.32361562579172, "activation_energy_abs_error": 24.083736264612526, "enthalpy_of_reaction_pred": 16.394608352333307, "enthalpy_of_reaction_ref": 12.90039332411834, "enthalpy_of_reaction_abs_error": 3.494215028214967 }, "004965": { "activation_energy_pred": 76.41058535638149, "activation_energy_ref": 98.63844310934655, "activation_energy_abs_error": 22.227857752965065, "enthalpy_of_reaction_pred": 102.82662326475838, "enthalpy_of_reaction_ref": 69.5239058068546, "enthalpy_of_reaction_abs_error": 33.30271745790378 }, "008794": { "activation_energy_pred": 118.81587042156025, "activation_energy_ref": 107.88551274203928, "activation_energy_abs_error": 10.930357679520966, "enthalpy_of_reaction_pred": 25.019793790444965, "enthalpy_of_reaction_ref": 26.002854668913642, "enthalpy_of_reaction_abs_error": 0.9830608784686774 }, "009646": { "activation_energy_pred": 117.91506776484312, "activation_energy_ref": 101.20118518153322, "activation_energy_abs_error": 16.713882583309896, "enthalpy_of_reaction_pred": 77.55910874373512, "enthalpy_of_reaction_ref": 59.08606419968419, "enthalpy_of_reaction_abs_error": 18.473044544050936 }, "008552": { "activation_energy_pred": 168.60773727184278, "activation_energy_ref": 157.99259974065353, "activation_energy_abs_error": 10.615137531189248, "enthalpy_of_reaction_pred": 103.90758645284222, "enthalpy_of_reaction_ref": 117.47142166507547, "enthalpy_of_reaction_abs_error": 13.563835212233244 }, "002068": { "activation_energy_pred": 107.08291581776575, "activation_energy_ref": 94.89927593676839, "activation_energy_abs_error": 12.183639880997362, "enthalpy_of_reaction_pred": 69.37306460077525, "enthalpy_of_reaction_ref": 65.80834271595813, "enthalpy_of_reaction_abs_error": 3.564721884817118 }, "009480": { "activation_energy_pred": 90.01270547288004, "activation_energy_ref": 72.66870374578866, "activation_energy_abs_error": 17.34400172709138, "enthalpy_of_reaction_pred": 53.23743701222702, "enthalpy_of_reaction_ref": 13.638532754179323, "enthalpy_of_reaction_abs_error": 39.598904258047696 }, "003986": { "activation_energy_pred": 107.4207168140274, "activation_energy_ref": 86.58335515391082, "activation_energy_abs_error": 20.837361660116585, "enthalpy_of_reaction_pred": 10.96727234555874, "enthalpy_of_reaction_ref": 10.318948834756156, "enthalpy_of_reaction_abs_error": 0.6483235108025838 }, "002854": { "activation_energy_pred": 83.81968720795703, "activation_energy_ref": 92.53528568605543, "activation_energy_abs_error": 8.7155984780984, "enthalpy_of_reaction_pred": 31.167771922569955, "enthalpy_of_reaction_ref": 27.108678429969586, "enthalpy_of_reaction_abs_error": 4.059093492600368 }, "005843": { "activation_energy_pred": 69.73338566345046, "activation_energy_ref": 43.928718425973784, "activation_energy_abs_error": 25.80466723747668, "enthalpy_of_reaction_pred": 12.273436197836418, "enthalpy_of_reaction_ref": 10.66818231716752, "enthalpy_of_reaction_abs_error": 1.6052538806688972 }, "004991": { "activation_energy_pred": 81.11727923774743, "activation_energy_ref": 89.77072477724869, "activation_energy_abs_error": 8.653445539501263, "enthalpy_of_reaction_pred": 66.29907553468365, "enthalpy_of_reaction_ref": 54.936933619261254, "enthalpy_of_reaction_abs_error": 11.362141915422399 }, "003388": { "activation_energy_pred": 155.39971831766888, "activation_energy_ref": 139.37022835423704, "activation_energy_abs_error": 16.029489963431843, "enthalpy_of_reaction_pred": 118.93973078686395, "enthalpy_of_reaction_ref": 101.35630294508883, "enthalpy_of_reaction_abs_error": 17.58342784177512 }, "008760": { "activation_energy_pred": 81.5676805661351, "activation_energy_ref": 59.80589302943554, "activation_energy_abs_error": 21.761787536699558, "enthalpy_of_reaction_pred": 26.25839744345285, "enthalpy_of_reaction_ref": 23.732277106522815, "enthalpy_of_reaction_abs_error": 2.5261203369300347 }, "007728": { "activation_energy_pred": 174.53051473977393, "activation_energy_ref": 149.96543860138627, "activation_energy_abs_error": 24.565076138387667, "enthalpy_of_reaction_pred": 116.90166477602907, "enthalpy_of_reaction_ref": 90.22774536980432, "enthalpy_of_reaction_abs_error": 26.67391940622474 }, "000955": { "activation_energy_pred": 109.93170421966352, "activation_energy_ref": 104.36334768752567, "activation_energy_abs_error": 5.568356532137841, "enthalpy_of_reaction_pred": 20.66216093854746, "enthalpy_of_reaction_ref": 19.728929521807004, "enthalpy_of_reaction_abs_error": 0.9332314167404547 }, "001887": { "activation_energy_pred": 129.07376067500445, "activation_energy_ref": 109.81117778929183, "activation_energy_abs_error": 19.262582885712618, "enthalpy_of_reaction_pred": 89.56230414455058, "enthalpy_of_reaction_ref": 73.7760977865837, "enthalpy_of_reaction_abs_error": 15.786206357966876 }, "000169": { "activation_energy_pred": 116.49630358052673, "activation_energy_ref": 105.91834453350748, "activation_energy_abs_error": 10.577959047019249, "enthalpy_of_reaction_pred": 81.16231937060365, "enthalpy_of_reaction_ref": 59.27676005481044, "enthalpy_of_reaction_abs_error": 21.885559315793216 }, "008304": { "activation_energy_pred": 126.40513280444429, "activation_energy_ref": 106.03830068345997, "activation_energy_abs_error": 20.366832120984327, "enthalpy_of_reaction_pred": 54.813841661496554, "enthalpy_of_reaction_ref": 54.73673626699019, "enthalpy_of_reaction_abs_error": 0.07710539450636134 }, "011229": { "activation_energy_pred": 113.95153607527027, "activation_energy_ref": 106.89904642410693, "activation_energy_abs_error": 7.0524896511633415, "enthalpy_of_reaction_pred": 60.78165926228394, "enthalpy_of_reaction_ref": 54.00381282099988, "enthalpy_of_reaction_abs_error": 6.777846441284055 }, "011827": { "activation_energy_pred": 126.11237194098067, "activation_energy_ref": 108.69675765067223, "activation_energy_abs_error": 17.41561429030844, "enthalpy_of_reaction_pred": 58.50713255404844, "enthalpy_of_reaction_ref": 54.82817757167504, "enthalpy_of_reaction_abs_error": 3.678954982373398 }, "006890": { "activation_energy_pred": 94.29151809230098, "activation_energy_ref": 66.97047754377127, "activation_energy_abs_error": 27.32104054852971, "enthalpy_of_reaction_pred": 81.95052169522387, "enthalpy_of_reaction_ref": 62.341219715744955, "enthalpy_of_reaction_abs_error": 19.609301979478914 }, "007942": { "activation_energy_pred": 125.61693047979497, "activation_energy_ref": 99.46211672126083, "activation_energy_abs_error": 26.154813758534146, "enthalpy_of_reaction_pred": -1.3061638522485737, "enthalpy_of_reaction_ref": -2.228173924871953, "enthalpy_of_reaction_abs_error": 0.9220100726233795 }, "008136": { "activation_energy_pred": 91.31886932515772, "activation_energy_ref": 92.56607349604019, "activation_energy_abs_error": 1.247204170882469, "enthalpy_of_reaction_pred": 108.88452113122912, "enthalpy_of_reaction_ref": 75.83908788059489, "enthalpy_of_reaction_abs_error": 33.04543325063423 }, "005629": { "activation_energy_pred": 84.49528920048033, "activation_energy_ref": 72.53100871940842, "activation_energy_abs_error": 11.96428048107191, "enthalpy_of_reaction_pred": 71.56877107653418, "enthalpy_of_reaction_ref": 34.01344610733213, "enthalpy_of_reaction_abs_error": 37.55532496920205 }, "001289": { "activation_energy_pred": 90.21538607063121, "activation_energy_ref": 81.32045033035683, "activation_energy_abs_error": 8.894935740274377, "enthalpy_of_reaction_pred": 37.11306945691467, "enthalpy_of_reaction_ref": 37.924015980475815, "enthalpy_of_reaction_abs_error": 0.8109465235611424 }, "005275": { "activation_energy_pred": 127.0131745977269, "activation_energy_ref": 102.88961457044934, "activation_energy_abs_error": 24.123560027277563, "enthalpy_of_reaction_pred": 78.4936915000726, "enthalpy_of_reaction_ref": 66.54529000361799, "enthalpy_of_reaction_abs_error": 11.948401496454608 }, "000707": { "activation_energy_pred": 74.69906030863058, "activation_energy_ref": 59.371045859879814, "activation_energy_abs_error": 15.328014448750764, "enthalpy_of_reaction_pred": 13.162978821346769, "enthalpy_of_reaction_ref": 13.322584192821523, "enthalpy_of_reaction_abs_error": 0.15960537147475407 }, "003182": { "activation_energy_pred": 79.7210351198737, "activation_energy_ref": 70.31402793162852, "activation_energy_abs_error": 9.407007188245188, "enthalpy_of_reaction_pred": -5.044494877627585, "enthalpy_of_reaction_ref": -6.2388552126067225, "enthalpy_of_reaction_abs_error": 1.1943603349791374 }, "002050": { "activation_energy_pred": 121.90111952082952, "activation_energy_ref": 132.43682873839862, "activation_energy_abs_error": 10.535709217569092, "enthalpy_of_reaction_pred": 88.36874062436982, "enthalpy_of_reaction_ref": 98.28415641890024, "enthalpy_of_reaction_abs_error": 9.915415794530418 }, "010595": { "activation_energy_pred": 127.71129665669287, "activation_energy_ref": 101.9192351475649, "activation_energy_abs_error": 25.79206150912796, "enthalpy_of_reaction_pred": 74.24865898027201, "enthalpy_of_reaction_ref": 61.687963426316855, "enthalpy_of_reaction_abs_error": 12.560695553955156 }, "007522": { "activation_energy_pred": 130.22228406229988, "activation_energy_ref": 134.24794300209032, "activation_energy_abs_error": 4.025658939790446, "enthalpy_of_reaction_pred": 37.799931482673855, "enthalpy_of_reaction_ref": 38.53300530594424, "enthalpy_of_reaction_abs_error": 0.733073823270388 }, "011447": { "activation_energy_pred": 71.05080954890582, "activation_energy_ref": 58.67136930784909, "activation_energy_abs_error": 12.379440241056727, "enthalpy_of_reaction_pred": 31.550613051687833, "enthalpy_of_reaction_ref": 32.0883470736444, "enthalpy_of_reaction_abs_error": 0.5377340219565667 }, "008758": { "activation_energy_pred": 77.6942291422456, "activation_energy_ref": 72.00586977961939, "activation_energy_abs_error": 5.688359362626215, "enthalpy_of_reaction_pred": 11.01231247841497, "enthalpy_of_reaction_ref": 9.65437045507133, "enthalpy_of_reaction_abs_error": 1.3579420233436394 }, "002262": { "activation_energy_pred": 88.26740032550879, "activation_energy_ref": 65.14575636512018, "activation_energy_abs_error": 23.12164396038861, "enthalpy_of_reaction_pred": 56.58166687533958, "enthalpy_of_reaction_ref": 51.71586046327138, "enthalpy_of_reaction_abs_error": 4.865806412068196 }, "007710": { "activation_energy_pred": 89.1794630154036, "activation_energy_ref": 102.22380244449596, "activation_energy_abs_error": 13.04433942909236, "enthalpy_of_reaction_pred": -17.025170212058583, "enthalpy_of_reaction_ref": -12.906944773771102, "enthalpy_of_reaction_abs_error": 4.118225438287482 }, "011675": { "activation_energy_pred": 88.12101989376242, "activation_energy_ref": 84.49439533022814, "activation_energy_abs_error": 3.6266245635342784, "enthalpy_of_reaction_pred": -13.962441179173766, "enthalpy_of_reaction_ref": -13.564031443645945, "enthalpy_of_reaction_abs_error": 0.3984097355278209 }, "005047": { "activation_energy_pred": 91.81431078634341, "activation_energy_ref": 85.31302062858595, "activation_energy_abs_error": 6.501290157757467, "enthalpy_of_reaction_pred": 25.154914188955445, "enthalpy_of_reaction_ref": 26.384000834688777, "enthalpy_of_reaction_abs_error": 1.2290866457333323 }, "004195": { "activation_energy_pred": 87.01753663929412, "activation_energy_ref": 71.48536173414323, "activation_energy_abs_error": 15.532174905150896, "enthalpy_of_reaction_pred": -8.726525737001793, "enthalpy_of_reaction_ref": -4.182349613023689, "enthalpy_of_reaction_abs_error": 4.544176123978104 }, "000535": { "activation_energy_pred": 135.93675091587647, "activation_energy_ref": 121.30232086751494, "activation_energy_abs_error": 14.634430048361537, "enthalpy_of_reaction_pred": 23.392718991744914, "enthalpy_of_reaction_ref": 25.050069669712684, "enthalpy_of_reaction_abs_error": 1.65735067796777 }, "002606": { "activation_energy_pred": 90.44058673485415, "activation_energy_ref": 78.10539273099857, "activation_energy_abs_error": 12.335194003855577, "enthalpy_of_reaction_pred": 2.1844464425521437, "enthalpy_of_reaction_ref": 4.530147918558214, "enthalpy_of_reaction_abs_error": 2.34570147600607 }, "011211": { "activation_energy_pred": 93.04165440611541, "activation_energy_ref": 71.62920829840004, "activation_energy_abs_error": 21.41244610771537, "enthalpy_of_reaction_pred": 86.2968945139146, "enthalpy_of_reaction_ref": 66.34315866726683, "enthalpy_of_reaction_abs_error": 19.95373584664776 }, "007374": { "activation_energy_pred": 133.97187512088567, "activation_energy_ref": 107.49164978350746, "activation_energy_abs_error": 26.480225337378215, "enthalpy_of_reaction_pred": 32.8567769039073, "enthalpy_of_reaction_ref": 32.174742449395126, "enthalpy_of_reaction_abs_error": 0.682034454512177 }, "005423": { "activation_energy_pred": 125.61693047982408, "activation_energy_ref": 139.24408665535157, "activation_energy_abs_error": 13.627156175527489, "enthalpy_of_reaction_pred": 127.17081506268005, "enthalpy_of_reaction_ref": 108.12386932049412, "enthalpy_of_reaction_abs_error": 19.046945742185926 }, "000151": { "activation_energy_pred": 98.98695194048923, "activation_energy_ref": 65.91606105113169, "activation_energy_abs_error": 33.07089088935754, "enthalpy_of_reaction_pred": 57.31356903389678, "enthalpy_of_reaction_ref": 56.51605286978884, "enthalpy_of_reaction_abs_error": 0.7975161641079467 }, "001083": { "activation_energy_pred": 77.06366728252033, "activation_energy_ref": 48.22503166194656, "activation_energy_abs_error": 28.83863562057377, "enthalpy_of_reaction_pred": 62.38058397793793, "enthalpy_of_reaction_ref": 25.627123784157448, "enthalpy_of_reaction_abs_error": 36.753460193780484 }, "005611": { "activation_energy_pred": 136.33648209477542, "activation_energy_ref": 120.34834447895992, "activation_energy_abs_error": 15.988137615815504, "enthalpy_of_reaction_pred": 81.5001203668653, "enthalpy_of_reaction_ref": 75.28132102210657, "enthalpy_of_reaction_abs_error": 6.218799344758736 }, "000363": { "activation_energy_pred": 129.19762104027905, "activation_energy_ref": 117.17630152293714, "activation_energy_abs_error": 12.021319517341908, "enthalpy_of_reaction_pred": 23.10558814491378, "enthalpy_of_reaction_ref": 23.773710802663118, "enthalpy_of_reaction_abs_error": 0.6681226577493362 }, "002434": { "activation_energy_pred": 76.3430251571408, "activation_energy_ref": 66.21948885364691, "activation_energy_abs_error": 10.123536303493893, "enthalpy_of_reaction_pred": -10.032689589221263, "enthalpy_of_reaction_ref": -9.640088026266312, "enthalpy_of_reaction_abs_error": 0.3926015629549511 }, "006094": { "activation_energy_pred": 106.29471349313098, "activation_energy_ref": 80.83660088498436, "activation_energy_abs_error": 25.45811260814662, "enthalpy_of_reaction_pred": 71.2422301134502, "enthalpy_of_reaction_ref": 49.0995724448876, "enthalpy_of_reaction_abs_error": 22.142657668562606 }, "011023": { "activation_energy_pred": 69.3392845011549, "activation_energy_ref": 58.79228943778435, "activation_energy_abs_error": 10.54699506337056, "enthalpy_of_reaction_pred": 58.32697202273994, "enthalpy_of_reaction_ref": 46.085476190492045, "enthalpy_of_reaction_abs_error": 12.241495832247892 }, "008932": { "activation_energy_pred": 96.09312340576435, "activation_energy_ref": 108.8754746641498, "activation_energy_abs_error": 12.78235125838546, "enthalpy_of_reaction_pred": 16.236967887409264, "enthalpy_of_reaction_ref": 22.200684166891733, "enthalpy_of_reaction_abs_error": 5.963716279482469 }, "007146": { "activation_energy_pred": 103.25450452670339, "activation_energy_ref": 70.28845861574518, "activation_energy_abs_error": 32.9660459109582, "enthalpy_of_reaction_pred": 52.67443535180064, "enthalpy_of_reaction_ref": 49.53022985937423, "enthalpy_of_reaction_abs_error": 3.1442054924264085 }, "003720": { "activation_energy_pred": 115.25769992748974, "activation_energy_ref": 103.12123521143803, "activation_energy_abs_error": 12.136464716051705, "enthalpy_of_reaction_pred": 49.04870465846034, "enthalpy_of_reaction_ref": 36.95749655648251, "enthalpy_of_reaction_abs_error": 12.091208101977827 }, "006252": { "activation_energy_pred": 73.96715815004427, "activation_energy_ref": 64.08476947207237, "activation_energy_abs_error": 9.882388677971903, "enthalpy_of_reaction_pred": 2.1506663429317996, "enthalpy_of_reaction_ref": 4.1162136309430934, "enthalpy_of_reaction_abs_error": 1.9655472880112939 }, "007380": { "activation_energy_pred": 100.73225708786049, "activation_energy_ref": 81.53525534964865, "activation_energy_abs_error": 19.19700173821184, "enthalpy_of_reaction_pred": 8.535105172428302, "enthalpy_of_reaction_ref": 7.687893008987885, "enthalpy_of_reaction_abs_error": 0.8472121634404175 }, "010337": { "activation_energy_pred": 117.77994736633264, "activation_energy_ref": 107.30243390941177, "activation_energy_abs_error": 10.47751345692086, "enthalpy_of_reaction_pred": 73.93337805039482, "enthalpy_of_reaction_ref": 79.62533570680534, "enthalpy_of_reaction_abs_error": 5.691957656410523 }, "000999": { "activation_energy_pred": 96.63360499980627, "activation_energy_ref": 98.26529216699419, "activation_energy_abs_error": 1.6316871671879198, "enthalpy_of_reaction_pred": -4.988194711593678, "enthalpy_of_reaction_ref": -3.2539215187134687, "enthalpy_of_reaction_abs_error": 1.7342731928802095 }, "004505": { "activation_energy_pred": 70.15000689218869, "activation_energy_ref": 67.23954079521354, "activation_energy_abs_error": 2.910466096975142, "enthalpy_of_reaction_pred": 2.5898076380835846, "enthalpy_of_reaction_ref": 3.429997595900204, "enthalpy_of_reaction_abs_error": 0.8401899578166194 }, "001077": { "activation_energy_pred": 101.27273868190241, "activation_energy_ref": 92.27139028874808, "activation_energy_abs_error": 9.00134839315433, "enthalpy_of_reaction_pred": 85.81271308590658, "enthalpy_of_reaction_ref": 86.18839336352539, "enthalpy_of_reaction_abs_error": 0.3756802776188124 }, "004737": { "activation_energy_pred": 95.98052307366743, "activation_energy_ref": 73.00694389009732, "activation_energy_abs_error": 22.97357918357011, "enthalpy_of_reaction_pred": 14.322762241848977, "enthalpy_of_reaction_ref": 17.6419791089138, "enthalpy_of_reaction_abs_error": 3.3192168670648243 }, "000397": { "activation_energy_pred": 84.92317046242533, "activation_energy_ref": 76.50996338028926, "activation_energy_abs_error": 8.413207082136068, "enthalpy_of_reaction_pred": 6.710979792580474, "enthalpy_of_reaction_ref": 10.186799297691323, "enthalpy_of_reaction_abs_error": 3.4758195051108487 }, "001245": { "activation_energy_pred": 127.72255668987054, "activation_energy_ref": 102.3403551086376, "activation_energy_abs_error": 25.38220158123295, "enthalpy_of_reaction_pred": 58.25941182344104, "enthalpy_of_reaction_ref": 61.0188130128372, "enthalpy_of_reaction_abs_error": 2.759401189396158 }, "009028": { "activation_energy_pred": 92.94031410725438, "activation_energy_ref": 82.29169584182091, "activation_energy_abs_error": 10.64861826543347, "enthalpy_of_reaction_pred": -4.2112524201511405, "enthalpy_of_reaction_ref": -4.936073052027496, "enthalpy_of_reaction_abs_error": 0.724820631876355 }, "010939": { "activation_energy_pred": 101.7681801431172, "activation_energy_ref": 60.74193777071196, "activation_energy_abs_error": 41.02624237240525, "enthalpy_of_reaction_pred": 88.99930248406599, "enthalpy_of_reaction_ref": 49.734730169409886, "enthalpy_of_reaction_abs_error": 39.26457231465611 }, "003512": { "activation_energy_pred": 92.73763350947411, "activation_energy_ref": 88.92595618023188, "activation_energy_abs_error": 3.8116773292422295, "enthalpy_of_reaction_pred": 16.68736921576783, "enthalpy_of_reaction_ref": 17.263627179985633, "enthalpy_of_reaction_abs_error": 0.5762579642178025 }, "006060": { "activation_energy_pred": 122.82444224396022, "activation_energy_ref": 112.13032389283762, "activation_energy_abs_error": 10.694118351122597, "enthalpy_of_reaction_pred": 34.230500955396565, "enthalpy_of_reaction_ref": 36.34693368841545, "enthalpy_of_reaction_abs_error": 2.1164327330188826 }, "009814": { "activation_energy_pred": 111.49684883569716, "activation_energy_ref": 101.44869856612058, "activation_energy_abs_error": 10.048150269576581, "enthalpy_of_reaction_pred": 8.670225570938783, "enthalpy_of_reaction_ref": 10.25037121339119, "enthalpy_of_reaction_abs_error": 1.5801456424524076 }, "010105": { "activation_energy_pred": 96.49848460129579, "activation_energy_ref": 72.16758505202597, "activation_energy_abs_error": 24.330899549269816, "enthalpy_of_reaction_pred": 82.10816216014791, "enthalpy_of_reaction_ref": 67.19235748099163, "enthalpy_of_reaction_abs_error": 14.915804679156281 }, "005281": { "activation_energy_pred": 127.29467542795464, "activation_energy_ref": 119.75763425286277, "activation_energy_abs_error": 7.537041175091872, "enthalpy_of_reaction_pred": 92.35479238035623, "enthalpy_of_reaction_ref": 76.79919622876332, "enthalpy_of_reaction_abs_error": 15.555596151592908 }, "004353": { "activation_energy_pred": 83.93228754002484, "activation_energy_ref": 95.78460511323647, "activation_energy_abs_error": 11.852317573211621, "enthalpy_of_reaction_pred": 0.720642125379527, "enthalpy_of_reaction_ref": 1.2255376296816394, "enthalpy_of_reaction_abs_error": 0.5048955043021124 }, "001621": { "activation_energy_pred": 129.3552615052031, "activation_energy_ref": 107.36595656556892, "activation_energy_abs_error": 21.989304939634167, "enthalpy_of_reaction_pred": 98.07488925056532, "enthalpy_of_reaction_ref": 52.647486220201245, "enthalpy_of_reaction_abs_error": 45.427403030364076 }, "003176": { "activation_energy_pred": 103.25450452670339, "activation_energy_ref": 71.21605777007062, "activation_energy_abs_error": 32.038446756632766, "enthalpy_of_reaction_pred": 90.30546633634367, "enthalpy_of_reaction_ref": 65.65079906370374, "enthalpy_of_reaction_abs_error": 24.654667272639927 }, "010561": { "activation_energy_pred": 124.69360775669338, "activation_energy_ref": 129.86557355927653, "activation_energy_abs_error": 5.171965802583145, "enthalpy_of_reaction_pred": 86.7247757758596, "enthalpy_of_reaction_ref": 91.791161886591, "enthalpy_of_reaction_abs_error": 5.0663861107314005 }, "006404": { "activation_energy_pred": 67.1323179921601, "activation_energy_ref": 68.42120428176713, "activation_energy_abs_error": 1.288886289607035, "enthalpy_of_reaction_pred": 54.025639336847235, "enthalpy_of_reaction_ref": 52.29870197182754, "enthalpy_of_reaction_abs_error": 1.726937365019694 }, "002898": { "activation_energy_pred": 93.49205573450308, "activation_energy_ref": 69.71078872631188, "activation_energy_abs_error": 23.781267008191207, "enthalpy_of_reaction_pred": 68.67494254180929, "enthalpy_of_reaction_ref": 55.481476029759506, "enthalpy_of_reaction_abs_error": 13.193466512049781 }, "003344": { "activation_energy_pred": 62.853505372739164, "activation_energy_ref": 46.57283617477515, "activation_energy_abs_error": 16.280669197964016, "enthalpy_of_reaction_pred": 14.942064068367472, "enthalpy_of_reaction_ref": 16.838295124471188, "enthalpy_of_reaction_abs_error": 1.8962310561037157 }, "002296": { "activation_energy_pred": 104.83090917597292, "activation_energy_ref": 99.3786060064449, "activation_energy_abs_error": 5.452303169528022, "enthalpy_of_reaction_pred": 122.76814207792631, "enthalpy_of_reaction_ref": 94.87551817795611, "enthalpy_of_reaction_abs_error": 27.892623899970204 }, "010753": { "activation_energy_pred": 105.41643090284197, "activation_energy_ref": 86.72632615428302, "activation_energy_abs_error": 18.69010474855895, "enthalpy_of_reaction_pred": 61.52482145407703, "enthalpy_of_reaction_ref": 60.34204519932973, "enthalpy_of_reaction_abs_error": 1.1827762547472958 }, "011681": { "activation_energy_pred": 102.48882226849673, "activation_energy_ref": 97.93949064059416, "activation_energy_abs_error": 4.549331627902575, "enthalpy_of_reaction_pred": 104.66200867781299, "enthalpy_of_reaction_ref": 90.19936186238192, "enthalpy_of_reaction_abs_error": 14.462646815431071 }, "006636": { "activation_energy_pred": 73.57305698771961, "activation_energy_ref": 67.87538394826697, "activation_energy_abs_error": 5.6976730394526385, "enthalpy_of_reaction_pred": 33.1044976345147, "enthalpy_of_reaction_ref": 29.886062619945733, "enthalpy_of_reaction_abs_error": 3.2184350145689677 }, "004161": { "activation_energy_pred": 112.53277189095388, "activation_energy_ref": 112.45354792420403, "activation_energy_abs_error": 0.07922396674985066, "enthalpy_of_reaction_pred": 53.55271794210421, "enthalpy_of_reaction_ref": 59.022914033033885, "enthalpy_of_reaction_abs_error": 5.470196090929676 }, "001413": { "activation_energy_pred": 73.73069745267276, "activation_energy_ref": 57.68293857155368, "activation_energy_abs_error": 16.04775888111908, "enthalpy_of_reaction_pred": 32.99189730241778, "enthalpy_of_reaction_ref": 32.80295734657557, "enthalpy_of_reaction_abs_error": 0.18893995584221557 }, "006897": { "activation_energy_pred": 100.64217682220624, "activation_energy_ref": 89.69921674951911, "activation_energy_abs_error": 10.942960072687129, "enthalpy_of_reaction_pred": 94.56175888932194, "enthalpy_of_reaction_ref": 59.854861921747215, "enthalpy_of_reaction_abs_error": 34.70689696757472 }, "011820": { "activation_energy_pred": 91.18374892664724, "activation_energy_ref": 77.4213099143526, "activation_energy_abs_error": 13.762439012294635, "enthalpy_of_reaction_pred": 34.29806115466636, "enthalpy_of_reaction_ref": 29.542069782677572, "enthalpy_of_reaction_abs_error": 4.7559913719887845 }, "008131": { "activation_energy_pred": 93.41323550202651, "activation_energy_ref": 92.398261969327, "activation_energy_abs_error": 1.0149735326995142, "enthalpy_of_reaction_pred": -4.413933017931413, "enthalpy_of_reaction_ref": -4.357047867699293, "enthalpy_of_reaction_abs_error": 0.056885150232119486 }, "007945": { "activation_energy_pred": 59.79077633988345, "activation_energy_ref": 40.11189576657489, "activation_energy_abs_error": 19.67888057330856, "enthalpy_of_reaction_pred": -0.8557625238900073, "enthalpy_of_reaction_ref": -2.1455449236091226, "enthalpy_of_reaction_abs_error": 1.2897823997191153 }, "007179": { "activation_energy_pred": 112.72419245546916, "activation_energy_ref": 81.37303066503955, "activation_energy_abs_error": 31.351161790429614, "enthalpy_of_reaction_pred": 78.27975086908555, "enthalpy_of_reaction_ref": 51.876816198200686, "enthalpy_of_reaction_abs_error": 26.40293467088486 }, "000952": { "activation_energy_pred": 105.59659143416502, "activation_energy_ref": 98.17621895746561, "activation_energy_abs_error": 7.420372476699413, "enthalpy_of_reaction_pred": 16.22570785418793, "enthalpy_of_reaction_ref": 17.461361934096203, "enthalpy_of_reaction_abs_error": 1.2356540799082723 }, "001880": { "activation_energy_pred": 120.77511619991856, "activation_energy_ref": 96.31501356358058, "activation_energy_abs_error": 24.46010263633798, "enthalpy_of_reaction_pred": 62.1553833137732, "enthalpy_of_reaction_ref": 49.20814061604324, "enthalpy_of_reaction_abs_error": 12.947242697729962 }, "002639": { "activation_energy_pred": 97.07274629492895, "activation_energy_ref": 83.97297482326394, "activation_energy_abs_error": 13.099771471665008, "enthalpy_of_reaction_pred": 26.055716845643474, "enthalpy_of_reaction_ref": 4.462801470741397, "enthalpy_of_reaction_abs_error": 21.592915374902077 }, "008303": { "activation_energy_pred": 97.98480898488197, "activation_energy_ref": 71.86617927326006, "activation_energy_abs_error": 26.118629711621907, "enthalpy_of_reaction_pred": 2.0493260440416634, "enthalpy_of_reaction_ref": 1.8271149389620405, "enthalpy_of_reaction_abs_error": 0.22221110507962294 }, "006299": { "activation_energy_pred": 130.56008505856153, "activation_energy_ref": 133.86042824291508, "activation_energy_abs_error": 3.300343184353551, "enthalpy_of_reaction_pred": 88.36874062439892, "enthalpy_of_reaction_ref": 66.41802594135515, "enthalpy_of_reaction_abs_error": 21.95071468304377 }, "005078": { "activation_energy_pred": 110.38210554799298, "activation_energy_ref": 97.41971220023697, "activation_energy_abs_error": 12.962393347756006, "enthalpy_of_reaction_pred": 21.968324790796032, "enthalpy_of_reaction_ref": 23.493655593629228, "enthalpy_of_reaction_abs_error": 1.5253308028331958 }, "005844": { "activation_energy_pred": 93.43575556844007, "activation_energy_ref": 107.0179923465912, "activation_energy_abs_error": 13.582236778151128, "enthalpy_of_reaction_pred": 95.89044280799862, "enthalpy_of_reaction_ref": 79.07243367812771, "enthalpy_of_reaction_abs_error": 16.818009129870916 }, "004996": { "activation_energy_pred": 74.8679608067614, "activation_energy_ref": 56.34862236681511, "activation_energy_abs_error": 18.519338439946296, "enthalpy_of_reaction_pred": 32.338815376278944, "enthalpy_of_reaction_ref": 33.67721857409924, "enthalpy_of_reaction_abs_error": 1.3384031978202984 }, "008767": { "activation_energy_pred": 94.831999686372, "activation_energy_ref": 81.37125142471632, "activation_energy_abs_error": 13.46074826165568, "enthalpy_of_reaction_pred": 27.587081362114986, "enthalpy_of_reaction_ref": 26.244218147097854, "enthalpy_of_reaction_abs_error": 1.3428632150171325 }, "010798": { "activation_energy_pred": 91.00358839528053, "activation_energy_ref": 85.6439543038141, "activation_energy_abs_error": 5.359634091466432, "enthalpy_of_reaction_pred": -3.535650427627843, "enthalpy_of_reaction_ref": -1.6968659397389274, "enthalpy_of_reaction_abs_error": 1.8387844878889155 }, "008555": { "activation_energy_pred": 98.43521031324053, "activation_energy_ref": 78.27462092300993, "activation_energy_abs_error": 20.160589390230598, "enthalpy_of_reaction_pred": 27.33936063150759, "enthalpy_of_reaction_ref": 26.733698046504287, "enthalpy_of_reaction_abs_error": 0.6056625850033015 }, "009487": { "activation_energy_pred": 87.73817876467365, "activation_energy_ref": 79.7965183397755, "activation_energy_abs_error": 7.941660424898146, "enthalpy_of_reaction_pred": 61.2996207899123, "enthalpy_of_reaction_ref": 75.73413497960428, "enthalpy_of_reaction_abs_error": 14.434514189691981 }, "003981": { "activation_energy_pred": 78.82023246312747, "activation_energy_ref": 75.93964024598245, "activation_energy_abs_error": 2.880592217145022, "enthalpy_of_reaction_pred": 14.683083304553293, "enthalpy_of_reaction_ref": 14.311518066184362, "enthalpy_of_reaction_abs_error": 0.3715652383689303 }, "011478": { "activation_energy_pred": 94.02127729530912, "activation_energy_ref": 74.22685985086719, "activation_energy_abs_error": 19.794417444441933, "enthalpy_of_reaction_pred": 49.04870465848944, "enthalpy_of_reaction_ref": 46.934636977210175, "enthalpy_of_reaction_abs_error": 2.1140676812792663 }, "002853": { "activation_energy_pred": 83.99984773926553, "activation_energy_ref": 61.39236982833245, "activation_energy_abs_error": 22.607477910933085, "enthalpy_of_reaction_pred": 64.79023108468391, "enthalpy_of_reaction_ref": 29.320782653609058, "enthalpy_of_reaction_abs_error": 35.46944843107485 }, "004398": { "activation_energy_pred": 123.22980343952077, "activation_energy_ref": 100.5339339254133, "activation_energy_abs_error": 22.69586951410747, "enthalpy_of_reaction_pred": 104.98854964089696, "enthalpy_of_reaction_ref": 88.82668826385634, "enthalpy_of_reaction_abs_error": 16.161861377040623 }, "000738": { "activation_energy_pred": 82.33336282434175, "activation_energy_ref": 65.72773755821981, "activation_energy_abs_error": 16.605625266121933, "enthalpy_of_reaction_pred": 56.795607506268425, "enthalpy_of_reaction_ref": 47.38578019072884, "enthalpy_of_reaction_abs_error": 9.409827315539587 }, "004962": { "activation_energy_pred": 55.38810335515882, "activation_energy_ref": 47.361787115834886, "activation_energy_abs_error": 8.026316239323933, "enthalpy_of_reaction_pred": 49.9945474480337, "enthalpy_of_reaction_ref": 43.78330365283182, "enthalpy_of_reaction_abs_error": 6.211243795201881 }, "008793": { "activation_energy_pred": 92.46739271248225, "activation_energy_ref": 102.86379387430497, "activation_energy_abs_error": 10.396401161822723, "enthalpy_of_reaction_pred": 30.694850527797826, "enthalpy_of_reaction_ref": 33.578132133494364, "enthalpy_of_reaction_abs_error": 2.8832816056965385 }, "009641": { "activation_energy_pred": 89.99018540649558, "activation_energy_ref": 66.85935785638867, "activation_energy_abs_error": 23.130827550106915, "enthalpy_of_reaction_pred": 71.20845001385896, "enthalpy_of_reaction_ref": 46.52709814038826, "enthalpy_of_reaction_abs_error": 24.681351873470703 }, "006609": { "activation_energy_pred": 95.53012174530886, "activation_energy_ref": 76.89083852479234, "activation_energy_abs_error": 18.639283220516518, "enthalpy_of_reaction_pred": 35.514144741231576, "enthalpy_of_reaction_ref": 36.36035304077086, "enthalpy_of_reaction_abs_error": 0.8462082995392848 }, "003149": { "activation_energy_pred": 128.03783761974773, "activation_energy_ref": 106.07424003223423, "activation_energy_abs_error": 21.963597587513505, "enthalpy_of_reaction_pred": 106.0695128289517, "enthalpy_of_reaction_ref": 98.3162468757364, "enthalpy_of_reaction_abs_error": 7.753265953215305 }, "009473": { "activation_energy_pred": 92.0620315169217, "activation_energy_ref": 78.64739115542034, "activation_energy_abs_error": 13.41464036150137, "enthalpy_of_reaction_pred": 65.105512014532, "enthalpy_of_reaction_ref": 55.64982991287252, "enthalpy_of_reaction_abs_error": 9.455682101659477 }, "003975": { "activation_energy_pred": 83.2229054478521, "activation_energy_ref": 84.729259693122, "activation_energy_abs_error": 1.506354245269904, "enthalpy_of_reaction_pred": 34.478221686033066, "enthalpy_of_reaction_ref": 38.961430606548674, "enthalpy_of_reaction_abs_error": 4.483208920515608 }, "006863": { "activation_energy_pred": 107.80355794314528, "activation_energy_ref": 97.06597382758628, "activation_energy_abs_error": 10.737584115559002, "enthalpy_of_reaction_pred": 9.210707164980704, "enthalpy_of_reaction_ref": 9.482162910979241, "enthalpy_of_reaction_abs_error": 0.27145574599853717 }, "009017": { "activation_energy_pred": 67.51515912127797, "activation_energy_ref": 61.660045530850766, "activation_energy_abs_error": 5.855113590427209, "enthalpy_of_reaction_pred": 60.91677966079442, "enthalpy_of_reaction_ref": 43.44500295384205, "enthalpy_of_reaction_abs_error": 17.47177670695237 }, "010906": { "activation_energy_pred": 127.32845552757499, "activation_energy_ref": 132.98706115357345, "activation_energy_abs_error": 5.658605625998462, "enthalpy_of_reaction_pred": 38.329153043508995, "enthalpy_of_reaction_ref": 41.167295880179154, "enthalpy_of_reaction_abs_error": 2.8381428366701584 }, "004708": { "activation_energy_pred": 59.50927550965571, "activation_energy_ref": 44.98643794009695, "activation_energy_abs_error": 14.52283756955876, "enthalpy_of_reaction_pred": 5.010714778007241, "enthalpy_of_reaction_ref": 5.102660056814784, "enthalpy_of_reaction_abs_error": 0.09194527880754322 }, "001874": { "activation_energy_pred": 101.56549954533693, "activation_energy_ref": 92.82557814702159, "activation_energy_abs_error": 8.739921398315346, "enthalpy_of_reaction_pred": 21.02248200122267, "enthalpy_of_reaction_ref": 20.552340583701152, "enthalpy_of_reaction_abs_error": 0.4701414175215177 }, "001048": { "activation_energy_pred": 78.52747159969294, "activation_energy_ref": 68.48490232689073, "activation_energy_abs_error": 10.042569272802211, "enthalpy_of_reaction_pred": -25.94311651357566, "enthalpy_of_reaction_ref": -24.82522242848063, "enthalpy_of_reaction_abs_error": 1.1178940850950312 }, "009225": { "activation_energy_pred": 111.74456956627546, "activation_energy_ref": 81.38678391519352, "activation_energy_abs_error": 30.35778565108194, "enthalpy_of_reaction_pred": 95.6877622102329, "enthalpy_of_reaction_ref": 44.01728002706659, "enthalpy_of_reaction_abs_error": 51.670482183166314 }, "010308": { "activation_energy_pred": 69.45188483325182, "activation_energy_ref": 47.42478285240941, "activation_energy_abs_error": 22.027101980842417, "enthalpy_of_reaction_pred": -22.4187261191546, "enthalpy_of_reaction_ref": -23.804608928738162, "enthalpy_of_reaction_abs_error": 1.3858828095835634 }, "005415": { "activation_energy_pred": 95.09098045015708, "activation_energy_ref": 60.7556214928627, "activation_energy_abs_error": 34.335358957294375, "enthalpy_of_reaction_pred": 24.86215332552092, "enthalpy_of_reaction_ref": 23.79279574958491, "enthalpy_of_reaction_abs_error": 1.06935757593601 }, "001889": { "activation_energy_pred": 140.68285491349525, "activation_energy_ref": 129.82172508136136, "activation_energy_abs_error": 10.861129832133884, "enthalpy_of_reaction_pred": 21.48414336281712, "enthalpy_of_reaction_ref": 22.784868671151344, "enthalpy_of_reaction_abs_error": 1.300725308334222 }, "000167": { "activation_energy_pred": 114.01909627451096, "activation_energy_ref": 100.90298817233997, "activation_energy_abs_error": 13.116108102170983, "enthalpy_of_reaction_pred": 34.36562135393615, "enthalpy_of_reaction_ref": 34.471491924865404, "enthalpy_of_reaction_abs_error": 0.10587057092925534 }, "002630": { "activation_energy_pred": 91.29634925871505, "activation_energy_ref": 81.6479468853795, "activation_energy_abs_error": 9.648402373335557, "enthalpy_of_reaction_pred": 22.790307215065695, "enthalpy_of_reaction_ref": 19.841822048882023, "enthalpy_of_reaction_abs_error": 2.948485166183673 }, "007342": { "activation_energy_pred": 79.02291306090774, "activation_energy_ref": 68.73732917328016, "activation_energy_abs_error": 10.285583887627581, "enthalpy_of_reaction_pred": 61.34466092273942, "enthalpy_of_reaction_ref": 28.771318121725926, "enthalpy_of_reaction_abs_error": 32.573342801013496 }, "011227": { "activation_energy_pred": 149.3756005508476, "activation_energy_ref": 113.57771767716622, "activation_energy_abs_error": 35.797882873681374, "enthalpy_of_reaction_pred": 104.56066837895196, "enthalpy_of_reaction_ref": 90.44437637878582, "enthalpy_of_reaction_abs_error": 14.11629200016614 }, "006290": { "activation_energy_pred": 111.56440903496696, "activation_energy_ref": 85.07007099469774, "activation_energy_abs_error": 26.494338040269213, "enthalpy_of_reaction_pred": 92.5574729781365, "enthalpy_of_reaction_ref": 69.54988683169358, "enthalpy_of_reaction_abs_error": 23.007586146442918 }, "008138": { "activation_energy_pred": 115.86574172080145, "activation_energy_ref": 83.9010068938369, "activation_energy_abs_error": 31.96473482696456, "enthalpy_of_reaction_pred": 85.28349152512965, "enthalpy_of_reaction_ref": 77.63577626674669, "enthalpy_of_reaction_abs_error": 7.647715258382959 }, "002402": { "activation_energy_pred": 111.06896757375216, "activation_energy_ref": 81.94738981462433, "activation_energy_abs_error": 29.12157775912783, "enthalpy_of_reaction_pred": 98.27756984831649, "enthalpy_of_reaction_ref": 45.937613691261504, "enthalpy_of_reaction_abs_error": 52.339956157054985 }, "011829": { "activation_energy_pred": 95.32744114752859, "activation_energy_ref": 80.78401778926491, "activation_energy_abs_error": 14.54342335826368, "enthalpy_of_reaction_pred": 16.709889282181393, "enthalpy_of_reaction_ref": 17.661471372266533, "enthalpy_of_reaction_abs_error": 0.9515820900851395 }, "008904": { "activation_energy_pred": 95.30492108114413, "activation_energy_ref": 69.47697167677688, "activation_energy_abs_error": 25.827949404367246, "enthalpy_of_reaction_pred": 61.95270271602203, "enthalpy_of_reaction_ref": 51.49282647337532, "enthalpy_of_reaction_abs_error": 10.459876242646715 }, "007170": { "activation_energy_pred": 116.4512634476705, "activation_energy_ref": 85.86175266865757, "activation_energy_abs_error": 30.589510779012926, "enthalpy_of_reaction_pred": 73.79825765188434, "enthalpy_of_reaction_ref": 68.438659963198, "enthalpy_of_reaction_abs_error": 5.3595976886863355 }, "011015": { "activation_energy_pred": 103.81750618715887, "activation_energy_ref": 95.14421841519652, "activation_energy_abs_error": 8.67328777196235, "enthalpy_of_reaction_pred": 104.74082891028957, "enthalpy_of_reaction_ref": 83.15594088897342, "enthalpy_of_reaction_abs_error": 21.584888021316146 }, "005627": { "activation_energy_pred": 83.45936614525272, "activation_energy_ref": 50.07589457053109, "activation_energy_abs_error": 33.383471574721625, "enthalpy_of_reaction_pred": 51.48087183164898, "enthalpy_of_reaction_ref": 23.41165636086953, "enthalpy_of_reaction_abs_error": 28.069215470779454 }, "001287": { "activation_energy_pred": 111.81212976554525, "activation_energy_ref": 120.81029566423967, "activation_energy_abs_error": 8.998165898694424, "enthalpy_of_reaction_pred": 127.82389698878978, "enthalpy_of_reaction_ref": 92.23470363894012, "enthalpy_of_reaction_abs_error": 35.589193349849666 }, "000355": { "activation_energy_pred": 79.00039299446507, "activation_energy_ref": 34.32594330396387, "activation_energy_abs_error": 44.674449690501206, "enthalpy_of_reaction_pred": 22.452506218774943, "enthalpy_of_reaction_ref": 23.910840944969095, "enthalpy_of_reaction_abs_error": 1.4583347261941526 }, "002066": { "activation_energy_pred": 122.39656098204432, "activation_energy_ref": 88.35019209969323, "activation_energy_abs_error": 34.04636888235109, "enthalpy_of_reaction_pred": 30.886271092342213, "enthalpy_of_reaction_ref": 28.217742649867432, "enthalpy_of_reaction_abs_error": 2.6685284424747806 }, "011471": { "activation_energy_pred": 85.86901325196959, "activation_energy_ref": 76.61784461684874, "activation_energy_abs_error": 9.251168635120848, "enthalpy_of_reaction_pred": -10.179070020967629, "enthalpy_of_reaction_ref": -8.355323230818613, "enthalpy_of_reaction_abs_error": 1.8237467901490163 }, "003988": { "activation_energy_pred": 92.67007331023342, "activation_energy_ref": 69.21232979412889, "activation_energy_abs_error": 23.45774351610453, "enthalpy_of_reaction_pred": 70.938209216838, "enthalpy_of_reaction_ref": 51.79413335665595, "enthalpy_of_reaction_abs_error": 19.144075860182056 }, "007514": { "activation_energy_pred": 59.43045527720824, "activation_energy_ref": 44.51343738011201, "activation_energy_abs_error": 14.91701789709623, "enthalpy_of_reaction_pred": 3.8959714903321583, "enthalpy_of_reaction_ref": 4.492092984408373, "enthalpy_of_reaction_abs_error": 0.5961214940762147 }, "004391": { "activation_energy_pred": 89.26954328111606, "activation_energy_ref": 110.29325997980777, "activation_energy_abs_error": 21.023716698691715, "enthalpy_of_reaction_pred": 96.99392606251058, "enthalpy_of_reaction_ref": 102.19815268192906, "enthalpy_of_reaction_abs_error": 5.204226619418478 }, "005243": { "activation_energy_pred": 67.81918001791928, "activation_energy_ref": 54.51143050464452, "activation_energy_abs_error": 13.307749513274757, "enthalpy_of_reaction_pred": 25.357594786706613, "enthalpy_of_reaction_ref": 27.219193574768724, "enthalpy_of_reaction_abs_error": 1.8615987880621105 }, "000731": { "activation_energy_pred": 92.37731244676979, "activation_energy_ref": 86.83992249588482, "activation_energy_abs_error": 5.537389950884972, "enthalpy_of_reaction_pred": -3.423050095560029, "enthalpy_of_reaction_ref": -1.2805650001973845, "enthalpy_of_reaction_abs_error": 2.1424850953626446 }, "005071": { "activation_energy_pred": 98.7617512762954, "activation_energy_ref": 107.82150552302483, "activation_energy_abs_error": 9.059754246729426, "enthalpy_of_reaction_pred": 30.751150693831732, "enthalpy_of_reaction_ref": 32.141942718590144, "enthalpy_of_reaction_abs_error": 1.3907920247584116 }, "000503": { "activation_energy_pred": 100.22555559346802, "activation_energy_ref": 103.51893783762353, "activation_energy_abs_error": 3.2933822441555094, "enthalpy_of_reaction_pred": 40.6599799177493, "enthalpy_of_reaction_ref": 40.689632862224244, "enthalpy_of_reaction_abs_error": 0.029652944474946707 }, "002254": { "activation_energy_pred": 80.2727767470933, "activation_energy_ref": 66.62241279770387, "activation_energy_abs_error": 13.65036394938943, "enthalpy_of_reaction_pred": 24.828373225900577, "enthalpy_of_reaction_ref": 26.09875856983126, "enthalpy_of_reaction_abs_error": 1.270385343930684 }, "003386": { "activation_energy_pred": 135.76222040114226, "activation_energy_ref": 108.76878469149233, "activation_energy_abs_error": 26.99343570964993, "enthalpy_of_reaction_pred": 81.84918139636284, "enthalpy_of_reaction_ref": 58.78443308221176, "enthalpy_of_reaction_abs_error": 23.064748314151075 }, "011643": { "activation_energy_pred": 108.14135893940693, "activation_energy_ref": 88.8861636724032, "activation_energy_abs_error": 19.255195267003728, "enthalpy_of_reaction_pred": 7.656822582124732, "enthalpy_of_reaction_ref": 10.197234717110405, "enthalpy_of_reaction_abs_error": 2.5404121349856723 }, "007726": { "activation_energy_pred": 122.37404091560165, "activation_energy_ref": 89.3239088061382, "activation_energy_abs_error": 33.05013210946345, "enthalpy_of_reaction_pred": 112.37513142600073, "enthalpy_of_reaction_ref": 88.76986445926013, "enthalpy_of_reaction_abs_error": 23.6052669667406 }, "010791": { "activation_energy_pred": 128.9724203760852, "activation_energy_ref": 94.70191505277762, "activation_energy_abs_error": 34.27050532330759, "enthalpy_of_reaction_pred": 23.623549672513036, "enthalpy_of_reaction_ref": 26.0963385796058, "enthalpy_of_reaction_abs_error": 2.472788907092763 }, "002092": { "activation_energy_pred": 89.46096384566044, "activation_energy_ref": 62.680841824098025, "activation_energy_abs_error": 26.78012202156242, "enthalpy_of_reaction_pred": 77.19878768103081, "enthalpy_of_reaction_ref": 48.79735140581033, "enthalpy_of_reaction_abs_error": 28.401436275220476 }, "003140": { "activation_energy_pred": 110.91132710882812, "activation_energy_ref": 114.38481236380176, "activation_energy_abs_error": 3.473485254973639, "enthalpy_of_reaction_pred": 79.7210351198446, "enthalpy_of_reaction_ref": 82.73621249280404, "enthalpy_of_reaction_abs_error": 3.0151773729594424 }, "006432": { "activation_energy_pred": 132.76705156755634, "activation_energy_ref": 109.4163666011882, "activation_energy_abs_error": 23.350684966368135, "enthalpy_of_reaction_pred": 31.764553682645783, "enthalpy_of_reaction_ref": 26.70280845463276, "enthalpy_of_reaction_abs_error": 5.061745228013024 }, "011485": { "activation_energy_pred": 77.31138801312773, "activation_energy_ref": 84.62027178087737, "activation_energy_abs_error": 7.3088837677496485, "enthalpy_of_reaction_pred": 6.2830985306354705, "enthalpy_of_reaction_ref": 7.272545507294126, "enthalpy_of_reaction_abs_error": 0.9894469766586553 }, "010557": { "activation_energy_pred": 131.08930661939667, "activation_energy_ref": 112.72556919243652, "activation_energy_abs_error": 18.363737426960142, "enthalpy_of_reaction_pred": 81.25239963628701, "enthalpy_of_reaction_ref": 81.14200596971205, "enthalpy_of_reaction_abs_error": 0.1103936665749643 }, "004365": { "activation_energy_pred": 93.09795457217842, "activation_energy_ref": 81.30258187322761, "activation_energy_abs_error": 11.795372698950814, "enthalpy_of_reaction_pred": 75.26206196908606, "enthalpy_of_reaction_ref": 44.19194696901832, "enthalpy_of_reaction_abs_error": 31.070115000067744 }, "001617": { "activation_energy_pred": 98.50277051251032, "activation_energy_ref": 83.40374801069265, "activation_energy_abs_error": 15.099022501817672, "enthalpy_of_reaction_pred": 10.832151947077364, "enthalpy_of_reaction_ref": 7.4507020292803645, "enthalpy_of_reaction_abs_error": 3.381449917796999 }, "004157": { "activation_energy_pred": 118.98477091972018, "activation_energy_ref": 84.53370616183383, "activation_energy_abs_error": 34.45106475788634, "enthalpy_of_reaction_pred": 11.158692910161335, "enthalpy_of_reaction_ref": 14.991283743351232, "enthalpy_of_reaction_abs_error": 3.8325908331898972 }, "005085": { "activation_energy_pred": 118.99603095289785, "activation_energy_ref": 76.48342198954197, "activation_energy_abs_error": 42.51260896335589, "enthalpy_of_reaction_pred": 114.04161634092452, "enthalpy_of_reaction_ref": 69.4233701331832, "enthalpy_of_reaction_abs_error": 44.61824620774132 }, "001425": { "activation_energy_pred": 74.80040060752071, "activation_energy_ref": 70.19977879189537, "activation_energy_abs_error": 4.600621815625345, "enthalpy_of_reaction_pred": 46.582757385709556, "enthalpy_of_reaction_ref": 42.231102675257716, "enthalpy_of_reaction_abs_error": 4.3516547104518395 }, "009648": { "activation_energy_pred": 141.3809769724612, "activation_energy_ref": 116.77773989905836, "activation_energy_abs_error": 24.603237073402852, "enthalpy_of_reaction_pred": 73.91085798401036, "enthalpy_of_reaction_ref": 58.33238675710163, "enthalpy_of_reaction_abs_error": 15.578471226908732 }, "003372": { "activation_energy_pred": 64.15966922498774, "activation_energy_ref": 68.6257446896634, "activation_energy_abs_error": 4.466075464675669, "enthalpy_of_reaction_pred": 42.83316632709466, "enthalpy_of_reaction_ref": 37.0222644424357, "enthalpy_of_reaction_abs_error": 5.810901884658961 }, "006600": { "activation_energy_pred": 97.06148626172217, "activation_energy_ref": 104.1864390935516, "activation_energy_abs_error": 7.124952831829432, "enthalpy_of_reaction_pred": 9.52598809482879, "enthalpy_of_reaction_ref": 11.573122858215356, "enthalpy_of_reaction_abs_error": 2.047134763386566 }, "010765": { "activation_energy_pred": 127.71129665669287, "activation_energy_ref": 129.2479774397798, "activation_energy_abs_error": 1.536680783086922, "enthalpy_of_reaction_pred": 59.22777467942797, "enthalpy_of_reaction_ref": 60.66428655094933, "enthalpy_of_reaction_abs_error": 1.4365118715213612 }, "004533": { "activation_energy_pred": 154.70159625870292, "activation_energy_ref": 138.10427371939295, "activation_energy_abs_error": 16.59732253930997, "enthalpy_of_reaction_pred": 110.96762727486202, "enthalpy_of_reaction_ref": 87.51034606335452, "enthalpy_of_reaction_abs_error": 23.457281211507507 }, "001041": { "activation_energy_pred": 77.08618734893389, "activation_energy_ref": 46.31134445237694, "activation_energy_abs_error": 30.774842896556947, "enthalpy_of_reaction_pred": 4.5265333500283305, "enthalpy_of_reaction_ref": -33.75887022935785, "enthalpy_of_reaction_abs_error": 38.285403579386184 }, "000193": { "activation_energy_pred": 149.44316075008828, "activation_energy_ref": 118.68010558313108, "activation_energy_abs_error": 30.7630551669572, "enthalpy_of_reaction_pred": 45.9409354927775, "enthalpy_of_reaction_ref": 48.106326452078065, "enthalpy_of_reaction_abs_error": 2.1653909593005665 }, "003716": { "activation_energy_pred": 72.0416924712772, "activation_energy_ref": 71.72730747843161, "activation_energy_abs_error": 0.3143849928455893, "enthalpy_of_reaction_pred": 71.07332961531938, "enthalpy_of_reaction_ref": 63.795370459061814, "enthalpy_of_reaction_abs_error": 7.277959156257566 }, "010301": { "activation_energy_pred": 98.40143021362019, "activation_energy_ref": 105.16174195558415, "activation_energy_abs_error": 6.76031174196396, "enthalpy_of_reaction_pred": -12.836437858262798, "enthalpy_of_reaction_ref": -14.249233486130834, "enthalpy_of_reaction_abs_error": 1.4127956278680358 }, "006264": { "activation_energy_pred": 72.72855449706549, "activation_energy_ref": 56.88554016101989, "activation_energy_abs_error": 15.843014336045599, "enthalpy_of_reaction_pred": -2.9050885679316707, "enthalpy_of_reaction_ref": -2.4056935248081572, "enthalpy_of_reaction_abs_error": 0.49939504312351346 }, "003524": { "activation_energy_pred": 66.65939659738797, "activation_energy_ref": 48.715484389307676, "activation_energy_abs_error": 17.94391220808029, "enthalpy_of_reaction_pred": 13.106678655283758, "enthalpy_of_reaction_ref": 14.51421001952258, "enthalpy_of_reaction_abs_error": 1.407531364238821 }, "010133": { "activation_energy_pred": 122.19388038426405, "activation_energy_ref": 113.44329235155601, "activation_energy_abs_error": 8.750588032708038, "enthalpy_of_reaction_pred": 96.56604480053647, "enthalpy_of_reaction_ref": 96.87437002893421, "enthalpy_of_reaction_abs_error": 0.30832522839773446 }, "007184": { "activation_energy_pred": 57.83153056152514, "activation_energy_ref": 48.646010307915276, "activation_energy_abs_error": 9.185520253609866, "enthalpy_of_reaction_pred": 13.084158588870196, "enthalpy_of_reaction_ref": 13.056775832927087, "enthalpy_of_reaction_abs_error": 0.02738275594310835 }, "006056": { "activation_energy_pred": 62.89854550556629, "activation_energy_ref": 50.80381946451962, "activation_energy_abs_error": 12.09472604104667, "enthalpy_of_reaction_pred": -55.9511050156143, "enthalpy_of_reaction_ref": -54.10202733721235, "enthalpy_of_reaction_abs_error": 1.8490776784019545 }, "009822": { "activation_energy_pred": 124.37832682681619, "activation_energy_ref": 117.49493249889929, "activation_energy_abs_error": 6.883394327916903, "enthalpy_of_reaction_pred": 19.074496256071143, "enthalpy_of_reaction_ref": 20.504008989955764, "enthalpy_of_reaction_abs_error": 1.4295127338846214 }, "004701": { "activation_energy_pred": 107.49953704647487, "activation_energy_ref": 86.40206334367394, "activation_energy_abs_error": 21.097473702800926, "enthalpy_of_reaction_pred": 44.5897315077018, "enthalpy_of_reaction_ref": 47.596231737639755, "enthalpy_of_reaction_abs_error": 3.0065002299379557 }, "001273": { "activation_energy_pred": 96.96014596286113, "activation_energy_ref": 72.30733736814, "activation_energy_abs_error": 24.652808594721137, "enthalpy_of_reaction_pred": 72.75107456344995, "enthalpy_of_reaction_ref": 69.55576257919893, "enthalpy_of_reaction_abs_error": 3.1953119842510205 }, "009683": { "activation_energy_pred": 111.36172843718668, "activation_energy_ref": 109.41170018989942, "activation_energy_abs_error": 1.950028247287264, "enthalpy_of_reaction_pred": 83.45936614522361, "enthalpy_of_reaction_ref": 92.79077691212296, "enthalpy_of_reaction_abs_error": 9.331410766899353 }, "008751": { "activation_energy_pred": 104.89846937521361, "activation_energy_ref": 85.92573987011565, "activation_energy_abs_error": 18.97272950509796, "enthalpy_of_reaction_pred": 79.78859531911439, "enthalpy_of_reaction_ref": 52.16515472019091, "enthalpy_of_reaction_abs_error": 27.62344059892348 }, "007719": { "activation_energy_pred": 103.72742592147551, "activation_energy_ref": 101.94318090824527, "activation_energy_abs_error": 1.7842450132302474, "enthalpy_of_reaction_pred": 85.10333099373383, "enthalpy_of_reaction_ref": 88.97854680605815, "enthalpy_of_reaction_abs_error": 3.8752158123243134 }, "005872": { "activation_energy_pred": 99.11081230576383, "activation_energy_ref": 71.11243293009466, "activation_energy_abs_error": 27.998379375669174, "enthalpy_of_reaction_pred": 27.33936063150759, "enthalpy_of_reaction_ref": 25.939530870411545, "enthalpy_of_reaction_abs_error": 1.3998297610960435 }, "002059": { "activation_energy_pred": 98.59285077816457, "activation_energy_ref": 91.26038803745178, "activation_energy_abs_error": 7.332462740712799, "enthalpy_of_reaction_pred": 33.71253942779731, "enthalpy_of_reaction_ref": 36.05702331793145, "enthalpy_of_reaction_abs_error": 2.3444838901341427 }, "008563": { "activation_energy_pred": 95.46256154606817, "activation_energy_ref": 86.47966160162468, "activation_energy_abs_error": 8.982899944443488, "enthalpy_of_reaction_pred": 49.431545787578216, "enthalpy_of_reaction_ref": 46.717705077375285, "enthalpy_of_reaction_abs_error": 2.7138407102029305 }, "002865": { "activation_energy_pred": 114.3005971047387, "activation_energy_ref": 91.99676335026743, "activation_energy_abs_error": 22.30383375447127, "enthalpy_of_reaction_pred": 51.95379322642111, "enthalpy_of_reaction_ref": 53.776644610537915, "enthalpy_of_reaction_abs_error": 1.8228513841168024 }, "005618": { "activation_energy_pred": 131.7423885455064, "activation_energy_ref": 128.44386455253698, "activation_energy_abs_error": 3.2985239929694217, "enthalpy_of_reaction_pred": 101.61053967816406, "enthalpy_of_reaction_ref": 78.35746415602625, "enthalpy_of_reaction_abs_error": 23.253075522137806 }, "008107": { "activation_energy_pred": 120.03195400812547, "activation_energy_ref": 100.27727816734114, "activation_energy_abs_error": 19.75467584078433, "enthalpy_of_reaction_pred": 75.39718236756744, "enthalpy_of_reaction_ref": 68.80634667875711, "enthalpy_of_reaction_abs_error": 6.59083568881033 }, "007973": { "activation_energy_pred": 80.8920785735827, "activation_energy_ref": 73.69992673606612, "activation_energy_abs_error": 7.192151837516576, "enthalpy_of_reaction_pred": -12.836437858262798, "enthalpy_of_reaction_ref": -6.600004471983993, "enthalpy_of_reaction_abs_error": 6.236433386278804 }, "011816": { "activation_energy_pred": 96.20572373786126, "activation_energy_ref": 62.71848617878277, "activation_energy_abs_error": 33.487237559078494, "enthalpy_of_reaction_pred": 22.22730555461021, "enthalpy_of_reaction_ref": 21.382030881621176, "enthalpy_of_reaction_abs_error": 0.845274672989035 }, "008335": { "activation_energy_pred": 94.04379736172268, "activation_energy_ref": 69.22385337768355, "activation_energy_abs_error": 24.819943984039128, "enthalpy_of_reaction_pred": -4.571573482855456, "enthalpy_of_reaction_ref": -3.1503863498510327, "enthalpy_of_reaction_abs_error": 1.4211871330044232 }, "011218": { "activation_energy_pred": 89.69742454303196, "activation_energy_ref": 72.62290904732072, "activation_energy_abs_error": 17.07451549571124, "enthalpy_of_reaction_pred": 62.49318431006395, "enthalpy_of_reaction_ref": 29.494844174419995, "enthalpy_of_reaction_abs_error": 32.99834013564396 }, "000964": { "activation_energy_pred": 96.11564347217791, "activation_energy_ref": 93.4902891194215, "activation_energy_abs_error": 2.6253543527564034, "enthalpy_of_reaction_pred": 48.23798226742656, "enthalpy_of_reaction_ref": 49.646153821842745, "enthalpy_of_reaction_abs_error": 1.4081715544161852 }, "000158": { "activation_energy_pred": 66.65939659738797, "activation_energy_ref": 48.67835371376714, "activation_energy_abs_error": 17.98104288362083, "enthalpy_of_reaction_pred": 56.27764597866917, "enthalpy_of_reaction_ref": 15.186285756557481, "enthalpy_of_reaction_abs_error": 41.09136022211169 }, "010930": { "activation_energy_pred": 123.34240377158858, "activation_energy_ref": 92.8500990200846, "activation_energy_abs_error": 30.49230475150398, "enthalpy_of_reaction_pred": 18.17369359935401, "enthalpy_of_reaction_ref": 20.47580319319968, "enthalpy_of_reaction_abs_error": 2.302109593845671 }, "007987": { "activation_energy_pred": 133.85927478881786, "activation_energy_ref": 165.29234357833047, "activation_energy_abs_error": 31.433068789512618, "enthalpy_of_reaction_pred": 136.08876136419713, "enthalpy_of_reaction_ref": 129.63057145805215, "enthalpy_of_reaction_abs_error": 6.45818990614498 }, "006855": { "activation_energy_pred": 116.11346245140885, "activation_energy_ref": 86.0032444409153, "activation_energy_abs_error": 30.110218010493554, "enthalpy_of_reaction_pred": 92.91779404084082, "enthalpy_of_reaction_ref": 59.3441541933571, "enthalpy_of_reaction_abs_error": 33.57363984748372 }, "009021": { "activation_energy_pred": 126.5852933357819, "activation_energy_ref": 125.95614098425722, "activation_energy_abs_error": 0.6291523515246809, "enthalpy_of_reaction_pred": 101.97086074086837, "enthalpy_of_reaction_ref": 91.51211314005195, "enthalpy_of_reaction_abs_error": 10.458747600816423 }, "006069": { "activation_energy_pred": 136.50538259293535, "activation_energy_ref": 107.7138889071648, "activation_energy_abs_error": 28.791493685770547, "enthalpy_of_reaction_pred": 74.42881951160962, "enthalpy_of_reaction_ref": 72.2510229757172, "enthalpy_of_reaction_abs_error": 2.177796535892412 }, "003729": { "activation_energy_pred": 78.51621156648616, "activation_energy_ref": 75.48013327273657, "activation_energy_abs_error": 3.036078293749597, "enthalpy_of_reaction_pred": 59.23903471263475, "enthalpy_of_reaction_ref": 55.62813270679908, "enthalpy_of_reaction_abs_error": 3.610902005835669 }, "009213": { "activation_energy_pred": 109.1998020610481, "activation_energy_ref": 88.17655383402598, "activation_energy_abs_error": 21.023248227022123, "enthalpy_of_reaction_pred": 96.38588426916976, "enthalpy_of_reaction_ref": 61.258975437958725, "enthalpy_of_reaction_abs_error": 35.12690883121104 }, "007389": { "activation_energy_pred": 94.26899802588741, "activation_energy_ref": 70.62432470361819, "activation_energy_abs_error": 23.644673322269227, "enthalpy_of_reaction_pred": 67.10979792574653, "enthalpy_of_reaction_ref": 49.89191683160607, "enthalpy_of_reaction_abs_error": 17.217881094140466 }, "001842": { "activation_energy_pred": 100.9124176192272, "activation_energy_ref": 83.6848735625972, "activation_energy_abs_error": 17.227544056629995, "enthalpy_of_reaction_pred": 79.38323412358295, "enthalpy_of_reaction_ref": 75.87490166470525, "enthalpy_of_reaction_abs_error": 3.508332458877703 }, "000990": { "activation_energy_pred": 113.63625514539308, "activation_energy_ref": 75.37524337370996, "activation_energy_abs_error": 38.261011771683116, "enthalpy_of_reaction_pred": 100.77729722071672, "enthalpy_of_reaction_ref": 68.10780554229859, "enthalpy_of_reaction_abs_error": 32.669491678418126 }, "009677": { "activation_energy_pred": 135.9761610321002, "activation_energy_ref": 105.32358153761015, "activation_energy_abs_error": 30.652579494490055, "enthalpy_of_reaction_pred": 83.50440627807984, "enthalpy_of_reaction_ref": 89.54447411114234, "enthalpy_of_reaction_abs_error": 6.040067833062494 }, "011688": { "activation_energy_pred": 89.29206334752962, "activation_energy_ref": 77.6355457197642, "activation_energy_abs_error": 11.656517627765425, "enthalpy_of_reaction_pred": 6.7560199254076, "enthalpy_of_reaction_ref": 5.612104420462856, "enthalpy_of_reaction_abs_error": 1.1439155049447436 }, "004168": { "activation_energy_pred": 117.03678517453955, "activation_energy_ref": 104.25970025715651, "activation_energy_abs_error": 12.777084917383036, "enthalpy_of_reaction_pred": 37.09054939050111, "enthalpy_of_reaction_ref": 39.64034983617603, "enthalpy_of_reaction_abs_error": 2.5498004456749186 }, "004954": { "activation_energy_pred": 98.19874961583992, "activation_energy_ref": 91.86521509272279, "activation_energy_abs_error": 6.333534523117123, "enthalpy_of_reaction_pred": 25.909336413926212, "enthalpy_of_reaction_ref": 24.232642789022066, "enthalpy_of_reaction_abs_error": 1.6766936249041464 }, "005886": { "activation_energy_pred": 83.0990450825775, "activation_energy_ref": 67.90017496416112, "activation_energy_abs_error": 15.19887011841638, "enthalpy_of_reaction_pred": -5.078274977247929, "enthalpy_of_reaction_ref": -5.193406583071919, "enthalpy_of_reaction_abs_error": 0.11513160582398996 }, "005288": { "activation_energy_pred": 167.02007258936646, "activation_energy_ref": 118.2555985142535, "activation_energy_abs_error": 48.76447407511296, "enthalpy_of_reaction_pred": 97.658268021798, "enthalpy_of_reaction_ref": 58.92200448922813, "enthalpy_of_reaction_abs_error": 38.736263532569865 }, "001628": { "activation_energy_pred": 107.2405562826898, "activation_energy_ref": 81.98139881886891, "activation_energy_abs_error": 25.259157463820884, "enthalpy_of_reaction_pred": 74.9918211720651, "enthalpy_of_reaction_ref": 51.46437431630329, "enthalpy_of_reaction_abs_error": 23.52744685576181 }, "009445": { "activation_energy_pred": 107.78103787673172, "activation_energy_ref": 97.66389470192371, "activation_energy_abs_error": 10.117143174808007, "enthalpy_of_reaction_pred": 27.609601428499445, "enthalpy_of_reaction_ref": 27.694224818056682, "enthalpy_of_reaction_abs_error": 0.0846233895572368 }, "008597": { "activation_energy_pred": 64.27226955708466, "activation_energy_ref": 55.17354810592951, "activation_energy_abs_error": 9.098721451155143, "enthalpy_of_reaction_pred": 20.391920141526498, "enthalpy_of_reaction_ref": 24.09146966598928, "enthalpy_of_reaction_abs_error": 3.699549524462782 }, "002891": { "activation_energy_pred": 94.97838011808926, "activation_energy_ref": 81.94926813864731, "activation_energy_abs_error": 13.02911197944195, "enthalpy_of_reaction_pred": 54.881401860766346, "enthalpy_of_reaction_ref": 67.09990130527876, "enthalpy_of_reaction_abs_error": 12.218499444512418 }, "003943": { "activation_energy_pred": 118.36546909320168, "activation_energy_ref": 98.45023181522265, "activation_energy_abs_error": 19.91523727797903, "enthalpy_of_reaction_pred": 87.06257677212125, "enthalpy_of_reaction_ref": 81.05899782732013, "enthalpy_of_reaction_abs_error": 6.00357894480112 }, "010568": { "activation_energy_pred": 92.10707164977794, "activation_energy_ref": 67.59367223983281, "activation_energy_abs_error": 24.513399409945123, "enthalpy_of_reaction_pred": 16.59728895011358, "enthalpy_of_reaction_ref": 18.240041675046086, "enthalpy_of_reaction_abs_error": 1.6427527249325067 }, "003523": { "activation_energy_pred": 95.46256154603907, "activation_energy_ref": 85.47769234899897, "activation_energy_abs_error": 9.984869197040098, "enthalpy_of_reaction_pred": 57.13340850255918, "enthalpy_of_reaction_ref": 49.19895381495007, "enthalpy_of_reaction_abs_error": 7.934454687609104 }, "010908": { "activation_energy_pred": 115.68558118946385, "activation_energy_ref": 122.00590579939308, "activation_energy_abs_error": 6.32032460992923, "enthalpy_of_reaction_pred": 18.51149459561566, "enthalpy_of_reaction_ref": 21.00600161612965, "enthalpy_of_reaction_abs_error": 2.4945070205139928 }, "009019": { "activation_energy_pred": 76.52318568850751, "activation_energy_ref": 56.858535856503295, "activation_energy_abs_error": 19.664649832004216, "enthalpy_of_reaction_pred": 68.52856211009203, "enthalpy_of_reaction_ref": 29.841710377455456, "enthalpy_of_reaction_abs_error": 38.68685173263657 }, "007183": { "activation_energy_pred": 57.82027052831836, "activation_energy_ref": 48.6388610927097, "activation_energy_abs_error": 9.181409435608657, "enthalpy_of_reaction_pred": 14.739383470616303, "enthalpy_of_reaction_ref": 14.881644539011177, "enthalpy_of_reaction_abs_error": 0.1422610683948733 }, "010134": { "activation_energy_pred": 104.98854964089696, "activation_energy_ref": 69.80645599341369, "activation_energy_abs_error": 35.18209364748327, "enthalpy_of_reaction_pred": 80.57679764373461, "enthalpy_of_reaction_ref": 49.29053361096885, "enthalpy_of_reaction_abs_error": 31.286264032765757 }, "009825": { "activation_energy_pred": 104.67326871101977, "activation_energy_ref": 101.31371783191571, "activation_energy_abs_error": 3.359550879104063, "enthalpy_of_reaction_pred": 64.51999028766295, "enthalpy_of_reaction_ref": 78.13389816356357, "enthalpy_of_reaction_abs_error": 13.613907875900622 }, "006051": { "activation_energy_pred": 77.64918900938937, "activation_energy_ref": 54.690589849458775, "activation_energy_abs_error": 22.9585991599306, "enthalpy_of_reaction_pred": 57.08836836973205, "enthalpy_of_reaction_ref": 46.84401883935789, "enthalpy_of_reaction_abs_error": 10.244349530374166 }, "004706": { "activation_energy_pred": 112.16119079504278, "activation_energy_ref": 97.69734654054628, "activation_energy_abs_error": 14.463844254496507, "enthalpy_of_reaction_pred": 34.906102947948966, "enthalpy_of_reaction_ref": 36.26480625546537, "enthalpy_of_reaction_abs_error": 1.3587033075164072 }, "001274": { "activation_energy_pred": 115.11131949580158, "activation_energy_ref": 98.92262814636342, "activation_energy_abs_error": 16.18869134943816, "enthalpy_of_reaction_pred": 21.596743694884935, "enthalpy_of_reaction_ref": 22.08014951593941, "enthalpy_of_reaction_abs_error": 0.4834058210544754 }, "004534": { "activation_energy_pred": 102.37622193637071, "activation_energy_ref": 106.88292206678307, "activation_energy_abs_error": 4.506700130412355, "enthalpy_of_reaction_pred": 34.66964225054835, "enthalpy_of_reaction_ref": 36.177208508888725, "enthalpy_of_reaction_abs_error": 1.5075662583403755 }, "001046": { "activation_energy_pred": 101.8357403423579, "activation_energy_ref": 72.05414144616225, "activation_energy_abs_error": 29.781598896195646, "enthalpy_of_reaction_pred": 79.85615551835508, "enthalpy_of_reaction_ref": 60.428040286758915, "enthalpy_of_reaction_abs_error": 19.428115231596166 }, "000194": { "activation_energy_pred": 82.1194221933547, "activation_energy_ref": 82.75467131083133, "activation_energy_abs_error": 0.6352491174766328, "enthalpy_of_reaction_pred": 40.75006018343265, "enthalpy_of_reaction_ref": 40.237283575494075, "enthalpy_of_reaction_abs_error": 0.5127766079385765 }, "003711": { "activation_energy_pred": 105.1461901057919, "activation_energy_ref": 95.51891955692554, "activation_energy_abs_error": 9.627270548866363, "enthalpy_of_reaction_pred": 18.218733732181136, "enthalpy_of_reaction_ref": 17.823083733121166, "enthalpy_of_reaction_abs_error": 0.39564999905996956 }, "010306": { "activation_energy_pred": 56.908207838394446, "activation_energy_ref": 40.88901526792324, "activation_energy_abs_error": 16.019192570471205, "enthalpy_of_reaction_pred": -18.770475359429838, "enthalpy_of_reaction_ref": -20.58974805357866, "enthalpy_of_reaction_abs_error": 1.8192726941488218 }, "006263": { "activation_energy_pred": 81.96178172845975, "activation_energy_ref": 74.37527462121216, "activation_energy_abs_error": 7.5865071072475985, "enthalpy_of_reaction_pred": 23.29700870945817, "enthalpy_of_reaction_ref": 22.363093464722624, "enthalpy_of_reaction_abs_error": 0.9339152447355445 }, "004150": { "activation_energy_pred": 129.29896133914008, "activation_energy_ref": 107.22855816298397, "activation_energy_abs_error": 22.070403176156105, "enthalpy_of_reaction_pred": 44.44335107598454, "enthalpy_of_reaction_ref": 43.39178400282981, "enthalpy_of_reaction_abs_error": 1.0515670731547289 }, "005082": { "activation_energy_pred": 157.2238436975167, "activation_energy_ref": 96.51471706587472, "activation_energy_abs_error": 60.70912663164199, "enthalpy_of_reaction_pred": 118.03892813011771, "enthalpy_of_reaction_ref": 80.33134094261914, "enthalpy_of_reaction_abs_error": 37.707587187498575 }, "001422": { "activation_energy_pred": 77.00736711648642, "activation_energy_ref": 73.34415159313357, "activation_energy_abs_error": 3.6632155233528465, "enthalpy_of_reaction_pred": 43.95916964800563, "enthalpy_of_reaction_ref": 30.10604038782185, "enthalpy_of_reaction_abs_error": 13.853129260183778 }, "003375": { "activation_energy_pred": 155.41097835087567, "activation_energy_ref": 127.5215056668676, "activation_energy_abs_error": 27.88947268400807, "enthalpy_of_reaction_pred": 63.47280719925766, "enthalpy_of_reaction_ref": 57.83040812439867, "enthalpy_of_reaction_abs_error": 5.642399074858986 }, "006607": { "activation_energy_pred": 80.59931771014817, "activation_energy_ref": 71.2579420179245, "activation_energy_abs_error": 9.341375692223664, "enthalpy_of_reaction_pred": 11.327593408263056, "enthalpy_of_reaction_ref": 14.33362930297153, "enthalpy_of_reaction_abs_error": 3.006035894708475 }, "010762": { "activation_energy_pred": 108.45663986925501, "activation_energy_ref": 77.02860590297496, "activation_energy_abs_error": 31.428033966280054, "enthalpy_of_reaction_pred": 28.127562956127804, "enthalpy_of_reaction_ref": 29.906912939215545, "enthalpy_of_reaction_abs_error": 1.7793499830877408 }, "002095": { "activation_energy_pred": 94.831999686372, "activation_energy_ref": 84.09852647501975, "activation_energy_abs_error": 10.733473211352248, "enthalpy_of_reaction_pred": 74.21487888065167, "enthalpy_of_reaction_ref": 75.79859011486406, "enthalpy_of_reaction_abs_error": 1.5837112342123874 }, "003147": { "activation_energy_pred": 128.16169798502233, "activation_energy_ref": 131.1332635715371, "activation_energy_abs_error": 2.971565586514771, "enthalpy_of_reaction_pred": 72.98753526085056, "enthalpy_of_reaction_ref": 66.4284914812306, "enthalpy_of_reaction_abs_error": 6.559043779619969 }, "011482": { "activation_energy_pred": 101.0925781505648, "activation_energy_ref": 100.66159896622412, "activation_energy_abs_error": 0.4309791843406856, "enthalpy_of_reaction_pred": 27.947402424790198, "enthalpy_of_reaction_ref": 26.757937230664538, "enthalpy_of_reaction_abs_error": 1.1894651941256598 }, "006435": { "activation_energy_pred": 110.5510060461529, "activation_energy_ref": 88.99536619291757, "activation_energy_abs_error": 21.555639853235334, "enthalpy_of_reaction_pred": 86.4770550452813, "enthalpy_of_reaction_ref": 71.18310254253447, "enthalpy_of_reaction_abs_error": 15.293952502746833 }, "010550": { "activation_energy_pred": 105.73171183269005, "activation_energy_ref": 78.32550855097361, "activation_energy_abs_error": 27.406203281716444, "enthalpy_of_reaction_pred": -2.3871270403033122, "enthalpy_of_reaction_ref": -2.8711692424840294, "enthalpy_of_reaction_abs_error": 0.48404220218071714 }, "004362": { "activation_energy_pred": 100.86737748640007, "activation_energy_ref": 89.12883921014145, "activation_energy_abs_error": 11.738538276258623, "enthalpy_of_reaction_pred": 65.82615413991152, "enthalpy_of_reaction_ref": 44.67359711928293, "enthalpy_of_reaction_abs_error": 21.152557020628592 }, "001610": { "activation_energy_pred": 63.866908361553214, "activation_energy_ref": 49.429131560667884, "activation_energy_abs_error": 14.43777680088533, "enthalpy_of_reaction_pred": 19.8401785143069, "enthalpy_of_reaction_ref": 19.451891315489775, "enthalpy_of_reaction_abs_error": 0.3882871988171246 }, "005076": { "activation_energy_pred": 122.61050161300227, "activation_energy_ref": 118.12226267054211, "activation_energy_abs_error": 4.488238942460157, "enthalpy_of_reaction_pred": 85.29475155830733, "enthalpy_of_reaction_ref": 65.90922665741527, "enthalpy_of_reaction_abs_error": 19.38552490089205 }, "004998": { "activation_energy_pred": 68.76502280747809, "activation_energy_ref": 81.7340057277761, "activation_energy_abs_error": 12.968982920298004, "enthalpy_of_reaction_pred": -24.085211034092936, "enthalpy_of_reaction_ref": -17.647777672769735, "enthalpy_of_reaction_abs_error": 6.437433361323201 }, "000504": { "activation_energy_pred": 87.25399733666563, "activation_energy_ref": 58.94710204345756, "activation_energy_abs_error": 28.306895293208072, "enthalpy_of_reaction_pred": 27.519521162845194, "enthalpy_of_reaction_ref": 26.949698534066556, "enthalpy_of_reaction_abs_error": 0.5698226287786383 }, "002253": { "activation_energy_pred": 92.45613267924637, "activation_energy_ref": 84.69942387778428, "activation_energy_abs_error": 7.756708801462082, "enthalpy_of_reaction_pred": 13.984961245616432, "enthalpy_of_reaction_ref": 16.971565958170686, "enthalpy_of_reaction_abs_error": 2.9866047125542536 }, "008769": { "activation_energy_pred": 113.0732534849667, "activation_energy_ref": 76.67674378343509, "activation_energy_abs_error": 36.39650970153161, "enthalpy_of_reaction_pred": 45.64817462937208, "enthalpy_of_reaction_ref": 57.96942669368582, "enthalpy_of_reaction_abs_error": 12.32125206431374 }, "003381": { "activation_energy_pred": 69.98110639405786, "activation_energy_ref": 48.24587112531299, "activation_energy_abs_error": 21.735235268744873, "enthalpy_of_reaction_pred": -11.642874338111142, "enthalpy_of_reaction_ref": -8.951699992758222, "enthalpy_of_reaction_abs_error": 2.6911743453529198 }, "011644": { "activation_energy_pred": 109.80784385433071, "activation_energy_ref": 86.51217663142597, "activation_energy_abs_error": 23.29566722290474, "enthalpy_of_reaction_pred": 89.69742454303196, "enthalpy_of_reaction_ref": 66.30934613625868, "enthalpy_of_reaction_abs_error": 23.388078406773275 }, "010796": { "activation_energy_pred": 89.08938274974935, "activation_energy_ref": 74.49710137679358, "activation_energy_abs_error": 14.592281372955767, "enthalpy_of_reaction_pred": 106.81267502074479, "enthalpy_of_reaction_ref": 69.05924076863448, "enthalpy_of_reaction_abs_error": 37.75343425211031 }, "007721": { "activation_energy_pred": 144.80402706796303, "activation_energy_ref": 122.03972705281922, "activation_energy_abs_error": 22.764300015143817, "enthalpy_of_reaction_pred": 37.473390519589884, "enthalpy_of_reaction_ref": 39.064833747426746, "enthalpy_of_reaction_abs_error": 1.5914432278368622 }, "009489": { "activation_energy_pred": 115.37030025961576, "activation_energy_ref": 103.22602044191444, "activation_energy_abs_error": 12.144279817701317, "enthalpy_of_reaction_pred": 65.37575281155296, "enthalpy_of_reaction_ref": 60.23918780346867, "enthalpy_of_reaction_abs_error": 5.13656500808429 }, "002061": { "activation_energy_pred": 93.91993699641898, "activation_energy_ref": 68.89927041178453, "activation_energy_abs_error": 25.020666584634455, "enthalpy_of_reaction_pred": 91.66793035459705, "enthalpy_of_reaction_ref": 57.58508355545928, "enthalpy_of_reaction_abs_error": 34.08284679913777 }, "011476": { "activation_energy_pred": 136.38152222763165, "activation_energy_ref": 122.95001585691352, "activation_energy_abs_error": 13.431506370718125, "enthalpy_of_reaction_pred": 88.5038610228803, "enthalpy_of_reaction_ref": 85.66749337565852, "enthalpy_of_reaction_abs_error": 2.8363676472217776 }, "007513": { "activation_energy_pred": 113.52365481332527, "activation_energy_ref": 101.74021837287, "activation_energy_abs_error": 11.783436440455262, "enthalpy_of_reaction_pred": 32.181174911384005, "enthalpy_of_reaction_ref": 34.19149130920414, "enthalpy_of_reaction_abs_error": 2.0103163978201337 }, "004396": { "activation_energy_pred": 103.47970519089722, "activation_energy_ref": 78.11826269884477, "activation_energy_abs_error": 25.361442492052447, "enthalpy_of_reaction_pred": 68.99022347165737, "enthalpy_of_reaction_ref": 59.08711214046343, "enthalpy_of_reaction_abs_error": 9.90311133119394 }, "005244": { "activation_energy_pred": 103.43466505804099, "activation_energy_ref": 81.46542804318597, "activation_energy_abs_error": 21.969237014855025, "enthalpy_of_reaction_pred": 76.98484705004375, "enthalpy_of_reaction_ref": 49.402721695951186, "enthalpy_of_reaction_abs_error": 27.582125354092568 }, "000736": { "activation_energy_pred": 130.93166615444352, "activation_energy_ref": 101.44568689735024, "activation_energy_abs_error": 29.485979257093277, "enthalpy_of_reaction_pred": 96.45344446843956, "enthalpy_of_reaction_ref": 77.355406612769, "enthalpy_of_reaction_abs_error": 19.098037855670555 }, "002405": { "activation_energy_pred": 81.97304176163743, "activation_energy_ref": 64.46479383920087, "activation_energy_abs_error": 17.508247922436567, "enthalpy_of_reaction_pred": 61.310880823089974, "enthalpy_of_reaction_ref": 55.67680359489168, "enthalpy_of_reaction_abs_error": 5.634077228198294 }, "006899": { "activation_energy_pred": 113.56869494615239, "activation_energy_ref": 106.18693608610192, "activation_energy_abs_error": 7.381758860050468, "enthalpy_of_reaction_pred": 7.138861054525478, "enthalpy_of_reaction_ref": 7.967791717121145, "enthalpy_of_reaction_abs_error": 0.828930662595667 }, "007177": { "activation_energy_pred": 95.91296287439764, "activation_energy_ref": 59.21739747247193, "activation_energy_abs_error": 36.695565401925705, "enthalpy_of_reaction_pred": 19.952778846374713, "enthalpy_of_reaction_ref": 19.308830832364038, "enthalpy_of_reaction_abs_error": 0.6439480140106753 }, "008903": { "activation_energy_pred": 113.5686949461815, "activation_energy_ref": 102.37696589258849, "activation_energy_abs_error": 11.191729053593008, "enthalpy_of_reaction_pred": 36.0546263353026, "enthalpy_of_reaction_ref": 38.64369728285237, "enthalpy_of_reaction_abs_error": 2.5890709475497715 }, "011012": { "activation_energy_pred": 156.0640602770145, "activation_energy_ref": 137.02734281518497, "activation_energy_abs_error": 19.03671746182954, "enthalpy_of_reaction_pred": 25.267514521052362, "enthalpy_of_reaction_ref": 24.431789941416355, "enthalpy_of_reaction_abs_error": 0.8357245796360075 }, "005620": { "activation_energy_pred": 119.60407274620957, "activation_energy_ref": 94.03151784071815, "activation_energy_abs_error": 25.572554905491415, "enthalpy_of_reaction_pred": 2.409647106745979, "enthalpy_of_reaction_ref": 2.7295721740520094, "enthalpy_of_reaction_abs_error": 0.31992506730603054 }, "001280": { "activation_energy_pred": 98.81805144235841, "activation_energy_ref": 70.83779080590466, "activation_energy_abs_error": 27.98026063645375, "enthalpy_of_reaction_pred": -1.9367257119447459, "enthalpy_of_reaction_ref": -0.7878603296703659, "enthalpy_of_reaction_abs_error": 1.14886538227438 }, "000352": { "activation_energy_pred": 74.10227854855475, "activation_energy_ref": 52.153370908490615, "activation_energy_abs_error": 21.948907640064135, "enthalpy_of_reaction_pred": -0.3040208966413047, "enthalpy_of_reaction_ref": 0.4293144815019332, "enthalpy_of_reaction_abs_error": 0.7333353781432379 }, "005412": { "activation_energy_pred": 89.055602650129, "activation_energy_ref": 67.88603548196261, "activation_energy_abs_error": 21.169567168166395, "enthalpy_of_reaction_pred": 89.57356417772826, "enthalpy_of_reaction_ref": 65.42967860106728, "enthalpy_of_reaction_abs_error": 24.143885576660978 }, "000160": { "activation_energy_pred": 72.55965399890556, "activation_energy_ref": 65.99223128586891, "activation_energy_abs_error": 6.567422713036649, "enthalpy_of_reaction_pred": 23.533469406858785, "enthalpy_of_reaction_ref": 27.80286948266439, "enthalpy_of_reaction_abs_error": 4.269400075805606 }, "002637": { "activation_energy_pred": 106.63251448937808, "activation_energy_ref": 95.66635572625091, "activation_energy_abs_error": 10.966158763127169, "enthalpy_of_reaction_pred": 108.45663986925501, "enthalpy_of_reaction_ref": 66.82927367277443, "enthalpy_of_reaction_abs_error": 41.62736619648058 }, "007345": { "activation_energy_pred": 96.07060333935078, "activation_energy_ref": 41.020754790341016, "activation_energy_abs_error": 55.049848549009766, "enthalpy_of_reaction_pred": 73.84329778474057, "enthalpy_of_reaction_ref": 28.031309089943534, "enthalpy_of_reaction_abs_error": 45.81198869479704 }, "006297": { "activation_energy_pred": 126.29253247234738, "activation_energy_ref": 97.87315755771124, "activation_energy_abs_error": 28.419374914636137, "enthalpy_of_reaction_pred": 91.65667032139027, "enthalpy_of_reaction_ref": 76.94181739259511, "enthalpy_of_reaction_abs_error": 14.714852928795153 }, "011220": { "activation_energy_pred": 146.98847351051518, "activation_energy_ref": 100.61130069513456, "activation_energy_abs_error": 46.37717281538062, "enthalpy_of_reaction_pred": 74.00093824966461, "enthalpy_of_reaction_ref": 58.39302776439581, "enthalpy_of_reaction_abs_error": 15.607910485268803 }, "009442": { "activation_energy_pred": 95.7553224095027, "activation_energy_ref": 54.54340888824663, "activation_energy_abs_error": 41.211913521256065, "enthalpy_of_reaction_pred": 17.408011341147358, "enthalpy_of_reaction_ref": 17.241853229526896, "enthalpy_of_reaction_abs_error": 0.16615811162046157 }, "008590": { "activation_energy_pred": 125.4142498820438, "activation_energy_ref": 109.63581763766706, "activation_energy_abs_error": 15.778432244376745, "enthalpy_of_reaction_pred": 73.06635549332714, "enthalpy_of_reaction_ref": 74.3139660693123, "enthalpy_of_reaction_abs_error": 1.2476105759851635 }, "003178": { "activation_energy_pred": 97.89472871922771, "activation_energy_ref": 106.2152895986219, "activation_energy_abs_error": 8.32056087939418, "enthalpy_of_reaction_pred": 107.73599774390459, "enthalpy_of_reaction_ref": 85.3300723193679, "enthalpy_of_reaction_abs_error": 22.40592542453669 }, "002896": { "activation_energy_pred": 78.64007193178986, "activation_energy_ref": 64.92663263756549, "activation_energy_abs_error": 13.713439294224372, "enthalpy_of_reaction_pred": -9.627328393689822, "enthalpy_of_reaction_ref": -6.850730202975683, "enthalpy_of_reaction_abs_error": 2.7765981907141395 }, "003944": { "activation_energy_pred": 86.63469551017624, "activation_energy_ref": 91.04863704400486, "activation_energy_abs_error": 4.41394153382862, "enthalpy_of_reaction_pred": 72.08673260413343, "enthalpy_of_reaction_ref": 62.542472162342165, "enthalpy_of_reaction_abs_error": 9.544260441791266 }, "009670": { "activation_energy_pred": 40.19831855618395, "activation_energy_ref": 37.03665147713036, "activation_energy_abs_error": 3.1616670790535863, "enthalpy_of_reaction_pred": -23.263228609837824, "enthalpy_of_reaction_ref": -18.651133470382774, "enthalpy_of_reaction_abs_error": 4.61209513945505 }, "002298": { "activation_energy_pred": 89.35962354677031, "activation_energy_ref": 70.72098807920702, "activation_energy_abs_error": 18.63863546756329, "enthalpy_of_reaction_pred": 8.24234430899378, "enthalpy_of_reaction_ref": 9.381114373769378, "enthalpy_of_reaction_abs_error": 1.1387700647755992 }, "006638": { "activation_energy_pred": 77.35642814595485, "activation_energy_ref": 64.85603148650262, "activation_energy_abs_error": 12.500396659452235, "enthalpy_of_reaction_pred": -11.845554935891414, "enthalpy_of_reaction_ref": -12.308370285492856, "enthalpy_of_reaction_abs_error": 0.462815349601442 }, "004953": { "activation_energy_pred": 117.87002763198689, "activation_energy_ref": 114.7452615108923, "activation_energy_abs_error": 3.1247661210945807, "enthalpy_of_reaction_pred": 19.907738713518484, "enthalpy_of_reaction_ref": 19.879389533714857, "enthalpy_of_reaction_abs_error": 0.028349179803626612 }, "005881": { "activation_energy_pred": 152.10052858744166, "activation_energy_ref": 98.04596267911256, "activation_energy_abs_error": 54.054565908329096, "enthalpy_of_reaction_pred": 72.26689313550014, "enthalpy_of_reaction_ref": 74.44465281907469, "enthalpy_of_reaction_abs_error": 2.17775968357455 }, "009214": { "activation_energy_pred": 95.37248128038482, "activation_energy_ref": 88.01981784912641, "activation_energy_abs_error": 7.3526634312584065, "enthalpy_of_reaction_pred": 3.603210626868531, "enthalpy_of_reaction_ref": 2.683432721940335, "enthalpy_of_reaction_abs_error": 0.9197779049281962 }, "010339": { "activation_energy_pred": 112.3300912931445, "activation_energy_ref": 98.37362106886576, "activation_energy_abs_error": 13.956470224278746, "enthalpy_of_reaction_pred": 49.27390532265417, "enthalpy_of_reaction_ref": 26.830598056025337, "enthalpy_of_reaction_abs_error": 22.443307266628835 }, "001845": { "activation_energy_pred": 118.82713045476703, "activation_energy_ref": 81.47549731083564, "activation_energy_abs_error": 37.351633143931394, "enthalpy_of_reaction_pred": 83.83094724116381, "enthalpy_of_reaction_ref": 72.06085328728659, "enthalpy_of_reaction_abs_error": 11.770093953877222 }, "000997": { "activation_energy_pred": 111.9697702304984, "activation_energy_ref": 103.00226594562992, "activation_energy_abs_error": 8.967504284868483, "enthalpy_of_reaction_pred": 85.40735189040424, "enthalpy_of_reaction_ref": 68.51132769114338, "enthalpy_of_reaction_abs_error": 16.896024199260864 }, "001079": { "activation_energy_pred": 102.51134233488119, "activation_energy_ref": 74.14508545471472, "activation_energy_abs_error": 28.366256880166475, "enthalpy_of_reaction_pred": 79.4733143892372, "enthalpy_of_reaction_ref": 67.60151635896182, "enthalpy_of_reaction_abs_error": 11.871798030275386 }, "004739": { "activation_energy_pred": 127.53113612532616, "activation_energy_ref": 113.22544805301004, "activation_energy_abs_error": 14.305688072316116, "enthalpy_of_reaction_pred": 34.973663147189654, "enthalpy_of_reaction_ref": 36.709399337065406, "enthalpy_of_reaction_abs_error": 1.7357361898757517 }, "000399": { "activation_energy_pred": 57.20096870182897, "activation_energy_ref": 51.78543758171145, "activation_energy_abs_error": 5.415531120117521, "enthalpy_of_reaction_pred": 12.746357592608547, "enthalpy_of_reaction_ref": 10.244158430577954, "enthalpy_of_reaction_abs_error": 2.5021991620305926 }, "007980": { "activation_energy_pred": 137.5750857477833, "activation_energy_ref": 137.36262293465552, "activation_energy_abs_error": 0.21246281312778592, "enthalpy_of_reaction_pred": 50.12966784654418, "enthalpy_of_reaction_ref": 47.79928701891913, "enthalpy_of_reaction_abs_error": 2.3303808276250493 }, "010937": { "activation_energy_pred": 112.08237056256621, "activation_energy_ref": 82.66609747326584, "activation_energy_abs_error": 29.416273089300375, "enthalpy_of_reaction_pred": 46.053535824874416, "enthalpy_of_reaction_ref": 42.732605781260645, "enthalpy_of_reaction_abs_error": 3.320930043613771 }, "009026": { "activation_energy_pred": 113.0732534849667, "activation_energy_ref": 91.31022188879433, "activation_energy_abs_error": 21.763031596172368, "enthalpy_of_reaction_pred": 74.20361884744489, "enthalpy_of_reaction_ref": 67.07620742695872, "enthalpy_of_reaction_abs_error": 7.127411420486169 }, "006852": { "activation_energy_pred": 92.57999304455006, "activation_energy_ref": 69.53106889003539, "activation_energy_abs_error": 23.04892415451468, "enthalpy_of_reaction_pred": 30.807450859894743, "enthalpy_of_reaction_ref": 32.88232373792562, "enthalpy_of_reaction_abs_error": 2.074872878030874 }, "008332": { "activation_energy_pred": 106.29471349314554, "activation_energy_ref": 121.60516954158084, "activation_energy_abs_error": 15.310456048435299, "enthalpy_of_reaction_pred": 37.33827012110851, "enthalpy_of_reaction_ref": 37.785588023107266, "enthalpy_of_reaction_abs_error": 0.4473179019987583 }, "002608": { "activation_energy_pred": 106.51991415733937, "activation_energy_ref": 80.39235387480585, "activation_energy_abs_error": 26.127560282533523, "enthalpy_of_reaction_pred": 71.8615319399687, "enthalpy_of_reaction_ref": 49.58026740027708, "enthalpy_of_reaction_abs_error": 22.28126453969162 }, "000963": { "activation_energy_pred": 96.13816353859147, "activation_energy_ref": 67.8300884962955, "activation_energy_abs_error": 28.308075042295968, "enthalpy_of_reaction_pred": 92.11833168298472, "enthalpy_of_reaction_ref": 59.94818355856114, "enthalpy_of_reaction_abs_error": 32.17014812442358 }, "007974": { "activation_energy_pred": 57.40364929958014, "activation_energy_ref": 55.87304606876569, "activation_energy_abs_error": 1.5306032308144495, "enthalpy_of_reaction_pred": 38.464273442019476, "enthalpy_of_reaction_ref": 46.70426777828834, "enthalpy_of_reaction_abs_error": 8.239994336268865 }, "008100": { "activation_energy_pred": 116.09094238496618, "activation_energy_ref": 93.95902066983399, "activation_energy_abs_error": 22.131921715132194, "enthalpy_of_reaction_pred": 36.032106268859934, "enthalpy_of_reaction_ref": 37.354822928027716, "enthalpy_of_reaction_abs_error": 1.3227166591677815 }, "011811": { "activation_energy_pred": 83.18912534823176, "activation_energy_ref": 68.91413579697837, "activation_energy_abs_error": 14.274989551253384, "enthalpy_of_reaction_pred": 96.58856486695004, "enthalpy_of_reaction_ref": 62.990403468720615, "enthalpy_of_reaction_abs_error": 33.59816139822942 }, "007148": { "activation_energy_pred": 68.57360224291915, "activation_energy_ref": 59.69125608887407, "activation_energy_abs_error": 8.88234615404508, "enthalpy_of_reaction_pred": 7.364061718719313, "enthalpy_of_reaction_ref": 8.118254301720299, "enthalpy_of_reaction_abs_error": 0.7541925830009859 }, "000709": { "activation_energy_pred": 117.27324587194016, "activation_energy_ref": 44.973781011707615, "activation_energy_abs_error": 72.29946486023255, "enthalpy_of_reaction_pred": 78.23471073625842, "enthalpy_of_reaction_ref": 33.98096753592836, "enthalpy_of_reaction_abs_error": 44.253743200330064 }, "008564": { "activation_energy_pred": 83.61700661017676, "activation_energy_ref": 109.45891839350224, "activation_energy_abs_error": 25.841911783325486, "enthalpy_of_reaction_pred": 26.07823691208614, "enthalpy_of_reaction_ref": 26.98496462791809, "enthalpy_of_reaction_abs_error": 0.9067277158319484 }, "002862": { "activation_energy_pred": 102.2636216043029, "activation_energy_ref": 54.05608115796349, "activation_energy_abs_error": 48.20754044633941, "enthalpy_of_reaction_pred": 15.617666060919873, "enthalpy_of_reaction_ref": 16.023679360514507, "enthalpy_of_reaction_abs_error": 0.4060132995946333 }, "011449": { "activation_energy_pred": 74.45133957802318, "activation_energy_ref": 94.9858798966452, "activation_energy_abs_error": 20.53454031862202, "enthalpy_of_reaction_pred": 64.20470935781486, "enthalpy_of_reaction_ref": 62.09747258009156, "enthalpy_of_reaction_abs_error": 2.107236777723301 }, "009684": { "activation_energy_pred": 58.597212819731794, "activation_energy_ref": 53.9277259822702, "activation_energy_abs_error": 4.669486837461591, "enthalpy_of_reaction_pred": 18.016053134429967, "enthalpy_of_reaction_ref": 18.94778423354728, "enthalpy_of_reaction_abs_error": 0.9317310991173144 }, "008756": { "activation_energy_pred": 54.746281462255865, "activation_energy_ref": 62.730789944849676, "activation_energy_abs_error": 7.98450848259381, "enthalpy_of_reaction_pred": -0.09008026568335481, "enthalpy_of_reaction_ref": -1.039657784102019, "enthalpy_of_reaction_abs_error": 0.9495775184186641 }, "005049": { "activation_energy_pred": 73.66313725340297, "activation_energy_ref": 61.62409287887567, "activation_energy_abs_error": 12.039044374527293, "enthalpy_of_reaction_pred": 34.09538055691519, "enthalpy_of_reaction_ref": 32.65079126202909, "enthalpy_of_reaction_abs_error": 1.4445892948861 }, "005875": { "activation_energy_pred": 97.98480898488197, "activation_energy_ref": 89.14630191965261, "activation_energy_abs_error": 8.83850706522935, "enthalpy_of_reaction_pred": 18.39889426351874, "enthalpy_of_reaction_ref": 17.24238516931655, "enthalpy_of_reaction_abs_error": 1.1565090942021925 }, "004907": { "activation_energy_pred": 145.85121015642653, "activation_energy_ref": 114.67772549242363, "activation_energy_abs_error": 31.1734846640029, "enthalpy_of_reaction_pred": 108.25395927150385, "enthalpy_of_reaction_ref": 79.39668695052387, "enthalpy_of_reaction_abs_error": 28.857272320979973 }, "001449": { "activation_energy_pred": 89.96766534005292, "activation_energy_ref": 85.36036947969114, "activation_energy_abs_error": 4.6072958603617735, "enthalpy_of_reaction_pred": 80.32907691312721, "enthalpy_of_reaction_ref": 69.83184741032892, "enthalpy_of_reaction_abs_error": 10.497229502798291 }, "010709": { "activation_energy_pred": 95.34996121394215, "activation_energy_ref": 69.96149061192409, "activation_energy_abs_error": 25.38847060201806, "enthalpy_of_reaction_pred": 76.79342648549937, "enthalpy_of_reaction_ref": 49.280674621724756, "enthalpy_of_reaction_abs_error": 27.51275186377461 }, "009624": { "activation_energy_pred": 97.03896619533771, "activation_energy_ref": 77.14852948515909, "activation_energy_abs_error": 19.89043671017862, "enthalpy_of_reaction_pred": 71.65885134221753, "enthalpy_of_reaction_ref": 37.70958451763727, "enthalpy_of_reaction_abs_error": 33.94926682458026 }, "003910": { "activation_energy_pred": 93.12047463859199, "activation_energy_ref": 66.31619057009812, "activation_energy_abs_error": 26.80428406849387, "enthalpy_of_reaction_pred": 59.23903471266385, "enthalpy_of_reaction_ref": 46.3198478956765, "enthalpy_of_reaction_abs_error": 12.919186816987349 }, "009416": { "activation_energy_pred": 81.29743976911413, "activation_energy_ref": 71.94138314342126, "activation_energy_abs_error": 9.356056625692872, "enthalpy_of_reaction_pred": 10.809631880663801, "enthalpy_of_reaction_ref": 6.260536793677602, "enthalpy_of_reaction_abs_error": 4.549095086986199 }, "004309": { "activation_energy_pred": 107.0266156517173, "activation_energy_ref": 103.03787183592794, "activation_energy_abs_error": 3.9887438157893484, "enthalpy_of_reaction_pred": 81.75910113067948, "enthalpy_of_reaction_ref": 92.66965635563247, "enthalpy_of_reaction_abs_error": 10.910555224952986 }, "010963": { "activation_energy_pred": 77.19878768103081, "activation_energy_ref": 67.41135884416872, "activation_energy_abs_error": 9.787428836862091, "enthalpy_of_reaction_pred": -7.476662050787127, "enthalpy_of_reaction_ref": -6.519081104197539, "enthalpy_of_reaction_abs_error": 0.9575809465895873 }, "003548": { "activation_energy_pred": 109.88666408680729, "activation_energy_ref": 92.332548301114, "activation_energy_abs_error": 17.554115785693284, "enthalpy_of_reaction_pred": 112.48773175809765, "enthalpy_of_reaction_ref": 69.64712199391215, "enthalpy_of_reaction_abs_error": 42.8406097641855 }, "006806": { "activation_energy_pred": 109.33492245955858, "activation_energy_ref": 107.74195200836402, "activation_energy_abs_error": 1.5929704511945602, "enthalpy_of_reaction_pred": 65.91623440559488, "enthalpy_of_reaction_ref": 38.648737689771224, "enthalpy_of_reaction_abs_error": 27.267496715823654 }, "009072": { "activation_energy_pred": 97.62448792220675, "activation_energy_ref": 85.73184283831506, "activation_energy_abs_error": 11.892645083891694, "enthalpy_of_reaction_pred": 89.83254494154244, "enthalpy_of_reaction_ref": 82.66140614991309, "enthalpy_of_reaction_abs_error": 7.171138791629346 }, "001811": { "activation_energy_pred": 98.59285077816457, "activation_energy_ref": 71.06389839985059, "activation_energy_abs_error": 27.52895237831399, "enthalpy_of_reaction_pred": 83.66204674300388, "enthalpy_of_reaction_ref": 66.52351053108578, "enthalpy_of_reaction_abs_error": 17.138536211918108 }, "006208": { "activation_energy_pred": 125.88717127681593, "activation_energy_ref": 112.09355535308714, "activation_energy_abs_error": 13.793615923728794, "enthalpy_of_reaction_pred": 103.4909652240749, "enthalpy_of_reaction_ref": 76.83223497789004, "enthalpy_of_reaction_abs_error": 26.65873024618486 }, "008392": { "activation_energy_pred": 107.71347767749103, "activation_energy_ref": 102.7446138280502, "activation_energy_abs_error": 4.968863849440822, "enthalpy_of_reaction_pred": 20.47074037400307, "enthalpy_of_reaction_ref": 19.134635024500312, "enthalpy_of_reaction_abs_error": 1.336105349502759 }, "009240": { "activation_energy_pred": 106.85771515357192, "activation_energy_ref": 61.267540439992445, "activation_energy_abs_error": 45.59017471357947, "enthalpy_of_reaction_pred": 75.75750343027175, "enthalpy_of_reaction_ref": 36.34374832492904, "enthalpy_of_reaction_abs_error": 39.413755105342716 }, "008968": { "activation_energy_pred": 112.17245082824957, "activation_energy_ref": 79.94213466890506, "activation_energy_abs_error": 32.23031615934451, "enthalpy_of_reaction_pred": 93.16551477141911, "enthalpy_of_reaction_ref": 72.42143653309904, "enthalpy_of_reaction_abs_error": 20.74407823832007 }, "011079": { "activation_energy_pred": 88.21110015944578, "activation_energy_ref": 75.58941994229099, "activation_energy_abs_error": 12.62168021715479, "enthalpy_of_reaction_pred": 10.246630220208317, "enthalpy_of_reaction_ref": 8.62310253517353, "enthalpy_of_reaction_abs_error": 1.6235276850347873 }, "010997": { "activation_energy_pred": 136.5391626925557, "activation_energy_ref": 116.08922561068903, "activation_energy_abs_error": 20.449937081866665, "enthalpy_of_reaction_pred": 99.9890948960965, "enthalpy_of_reaction_ref": 66.01693708595121, "enthalpy_of_reaction_abs_error": 33.97215781014529 }, "008154": { "activation_energy_pred": 69.78968582951347, "activation_energy_ref": 56.26635964284651, "activation_energy_abs_error": 13.523326186666964, "enthalpy_of_reaction_pred": 59.407935210794676, "enthalpy_of_reaction_ref": 36.913228525721934, "enthalpy_of_reaction_abs_error": 22.494706685072742 }, "007920": { "activation_energy_pred": 65.19559228021535, "activation_energy_ref": 63.56283516026451, "activation_energy_abs_error": 1.6327571199508384, "enthalpy_of_reaction_pred": 24.276631598651875, "enthalpy_of_reaction_ref": 24.398393198120175, "enthalpy_of_reaction_abs_error": 0.12176159946830012 }, "009086": { "activation_energy_pred": 159.41955017327564, "activation_energy_ref": 130.52161875166348, "activation_energy_abs_error": 28.897931421612157, "enthalpy_of_reaction_pred": 75.9151438951958, "enthalpy_of_reaction_ref": 85.64459003365482, "enthalpy_of_reaction_abs_error": 9.729446138459025 }, "011845": { "activation_energy_pred": 88.23362022585934, "activation_energy_ref": 94.7781547527702, "activation_energy_abs_error": 6.544534526910866, "enthalpy_of_reaction_pred": 28.803164948680205, "enthalpy_of_reaction_ref": 29.654420769104036, "enthalpy_of_reaction_abs_error": 0.8512558204238303 }, "000339": { "activation_energy_pred": 65.61221350895357, "activation_energy_ref": 95.83226922506583, "activation_energy_abs_error": 30.220055716112256, "enthalpy_of_reaction_pred": 21.88950455831946, "enthalpy_of_reaction_ref": 18.931959449168062, "enthalpy_of_reaction_abs_error": 2.957545109151397 }, "004799": { "activation_energy_pred": 105.46147103566909, "activation_energy_ref": 92.69450773790595, "activation_energy_abs_error": 12.76696329776314, "enthalpy_of_reaction_pred": 82.94140461762436, "enthalpy_of_reaction_ref": 72.88124176161364, "enthalpy_of_reaction_abs_error": 10.06016285601072 }, "005479": { "activation_energy_pred": 141.67373783586663, "activation_energy_ref": 134.52035978951608, "activation_energy_abs_error": 7.153378046350554, "enthalpy_of_reaction_pred": 98.95317184086889, "enthalpy_of_reaction_ref": 103.95062850916293, "enthalpy_of_reaction_abs_error": 4.997456668294035 }, "000937": { "activation_energy_pred": 67.53767918769154, "activation_energy_ref": 62.275429867819184, "activation_energy_abs_error": 5.262249319872353, "enthalpy_of_reaction_pred": 63.05618597049033, "enthalpy_of_reaction_ref": 53.0821987890813, "enthalpy_of_reaction_abs_error": 9.97398718140903 }, "010399": { "activation_energy_pred": 84.86687029636232, "activation_energy_ref": 105.72264479252044, "activation_energy_abs_error": 20.85577449615812, "enthalpy_of_reaction_pred": 87.19769717063173, "enthalpy_of_reaction_ref": 105.40267659389065, "enthalpy_of_reaction_abs_error": 18.20497942325892 }, "008366": { "activation_energy_pred": 103.07434399536578, "activation_energy_ref": 79.92404237919254, "activation_energy_abs_error": 23.150301616173238, "enthalpy_of_reaction_pred": 16.68736921576783, "enthalpy_of_reaction_ref": 16.32290950132301, "enthalpy_of_reaction_abs_error": 0.36445971444481984 }, "005821": { "activation_energy_pred": 99.66255393304164, "activation_energy_ref": 98.15516670566285, "activation_energy_abs_error": 1.5073872273787856, "enthalpy_of_reaction_pred": 30.24444919943926, "enthalpy_of_reaction_ref": 29.88295017305063, "enthalpy_of_reaction_abs_error": 0.3614990263886284 }, "006698": { "activation_energy_pred": 89.74246467585908, "activation_energy_ref": 61.28922829614021, "activation_energy_abs_error": 28.453236379718874, "enthalpy_of_reaction_pred": 9.638588426896604, "enthalpy_of_reaction_ref": 8.875369115645299, "enthalpy_of_reaction_abs_error": 0.763219311251305 }, "002238": { "activation_energy_pred": 95.90170284119085, "activation_energy_ref": 83.63946930051316, "activation_energy_abs_error": 12.262233540677698, "enthalpy_of_reaction_pred": 65.09425198132521, "enthalpy_of_reaction_ref": 55.79429124810849, "enthalpy_of_reaction_abs_error": 9.299960733216722 }, "008702": { "activation_energy_pred": 96.67864513263339, "activation_energy_ref": 77.68178431841079, "activation_energy_abs_error": 18.9968608142226, "enthalpy_of_reaction_pred": 75.73498336385819, "enthalpy_of_reaction_ref": 74.88131029068609, "enthalpy_of_reaction_abs_error": 0.8536730731721036 }, "002836": { "activation_energy_pred": 132.55311093655473, "activation_energy_ref": 107.18663482130796, "activation_energy_abs_error": 25.36647611524677, "enthalpy_of_reaction_pred": 61.46852128802857, "enthalpy_of_reaction_ref": 53.447088193002855, "enthalpy_of_reaction_abs_error": 8.021433095025714 }, "007578": { "activation_energy_pred": 103.63734565579216, "activation_energy_ref": 88.67818532852107, "activation_energy_abs_error": 14.959160327271093, "enthalpy_of_reaction_pred": 7.724382781365421, "enthalpy_of_reaction_ref": 7.480595324537717, "enthalpy_of_reaction_abs_error": 0.24378745682770386 }, "008530": { "activation_energy_pred": 75.4197024340101, "activation_energy_ref": 76.80353890793049, "activation_energy_abs_error": 1.3838364739203826, "enthalpy_of_reaction_pred": -9.188187098567141, "enthalpy_of_reaction_ref": -9.600158658606233, "enthalpy_of_reaction_abs_error": 0.41197156003909186 }, "010352": { "activation_energy_pred": 47.24709934502607, "activation_energy_ref": 66.90298965532565, "activation_energy_abs_error": 19.655890310299583, "enthalpy_of_reaction_pred": 41.00904094724683, "enthalpy_of_reaction_ref": 42.1508519348281, "enthalpy_of_reaction_abs_error": 1.141810987581266 }, "011280": { "activation_energy_pred": 106.13707302819239, "activation_energy_ref": 97.95631812224747, "activation_energy_abs_error": 8.180754905944923, "enthalpy_of_reaction_pred": 29.276086343452334, "enthalpy_of_reaction_ref": 32.55245720522362, "enthalpy_of_reaction_abs_error": 3.2763708617712837 }, "006237": { "activation_energy_pred": 149.02653952137916, "activation_energy_ref": 126.98862439001095, "activation_energy_abs_error": 22.03791513136821, "enthalpy_of_reaction_pred": 19.5924577836995, "enthalpy_of_reaction_ref": 19.549273691460257, "enthalpy_of_reaction_abs_error": 0.04318409223924391 }, "003745": { "activation_energy_pred": 59.678176007801085, "activation_energy_ref": 126.54761645811959, "activation_energy_abs_error": 66.8694404503185, "enthalpy_of_reaction_pred": 46.47015705361264, "enthalpy_of_reaction_ref": 41.528084384364774, "enthalpy_of_reaction_abs_error": 4.942072669247864 }, "002697": { "activation_energy_pred": 104.62822857819265, "activation_energy_ref": 69.5545004066953, "activation_energy_abs_error": 35.07372817149735, "enthalpy_of_reaction_pred": 82.58108355494915, "enthalpy_of_reaction_ref": 43.02773044144851, "enthalpy_of_reaction_abs_error": 39.553353113500634 }, "001012": { "activation_energy_pred": 129.69306250146474, "activation_energy_ref": 97.20587731068372, "activation_energy_abs_error": 32.48718519078102, "enthalpy_of_reaction_pred": 28.285203421051847, "enthalpy_of_reaction_ref": 31.433481097075855, "enthalpy_of_reaction_abs_error": 3.1482776760240085 }, "004560": { "activation_energy_pred": 105.87809226440731, "activation_energy_ref": 88.8323232359835, "activation_energy_abs_error": 17.04576902842382, "enthalpy_of_reaction_pred": 112.45395165847731, "enthalpy_of_reaction_ref": 84.92225424083881, "enthalpy_of_reaction_abs_error": 27.531697417638497 }, "001220": { "activation_energy_pred": 105.66415163342026, "activation_energy_ref": 84.0902962492546, "activation_energy_abs_error": 21.573855384165654, "enthalpy_of_reaction_pred": 88.35748059116304, "enthalpy_of_reaction_ref": 53.3142081721453, "enthalpy_of_reaction_abs_error": 35.04327241901774 }, "005680": { "activation_energy_pred": 91.00358839528053, "activation_energy_ref": 72.41098134717322, "activation_energy_abs_error": 18.59260704810731, "enthalpy_of_reaction_pred": 86.1730341486109, "enthalpy_of_reaction_ref": 67.5859384368814, "enthalpy_of_reaction_abs_error": 18.58709571172949 }, "004752": { "activation_energy_pred": 90.24916617028066, "activation_energy_ref": 81.04959102137946, "activation_energy_abs_error": 9.199575148901204, "enthalpy_of_reaction_pred": -3.3780099627038, "enthalpy_of_reaction_ref": -3.4191609469417017, "enthalpy_of_reaction_abs_error": 0.041150984237901866 }, "010160": { "activation_energy_pred": 56.705527240614174, "activation_energy_ref": 61.4118350459903, "activation_energy_abs_error": 4.706307805376127, "enthalpy_of_reaction_pred": -24.83963325910736, "enthalpy_of_reaction_ref": -23.61039080034243, "enthalpy_of_reaction_abs_error": 1.2292424587649293 }, "006005": { "activation_energy_pred": 73.77573758547078, "activation_energy_ref": 78.32130040987977, "activation_energy_abs_error": 4.545562824408989, "enthalpy_of_reaction_pred": -24.287891631858656, "enthalpy_of_reaction_ref": -23.66062274359865, "enthalpy_of_reaction_abs_error": 0.627268888260005 }, "009871": { "activation_energy_pred": 106.38479375882889, "activation_energy_ref": 81.062886754371, "activation_energy_abs_error": 25.3219070044579, "enthalpy_of_reaction_pred": 71.14088981458917, "enthalpy_of_reaction_ref": 48.61793308777851, "enthalpy_of_reaction_abs_error": 22.522956726810662 }, "003577": { "activation_energy_pred": 72.60469413173269, "activation_energy_ref": 68.61304603188182, "activation_energy_abs_error": 3.991648099850863, "enthalpy_of_reaction_pred": 8.062183777656173, "enthalpy_of_reaction_ref": 9.51538890885422, "enthalpy_of_reaction_abs_error": 1.4532051311980467 }, "006839": { "activation_energy_pred": 55.489443654048955, "activation_energy_ref": 46.87819620440132, "activation_energy_abs_error": 8.611247449647635, "enthalpy_of_reaction_pred": 13.421959585160948, "enthalpy_of_reaction_ref": 13.809126846084837, "enthalpy_of_reaction_abs_error": 0.38716726092388853 }, "000796": { "activation_energy_pred": 59.43045527720824, "activation_energy_ref": 49.64527261033072, "activation_energy_abs_error": 9.785182666877517, "enthalpy_of_reaction_pred": 11.41767367394641, "enthalpy_of_reaction_ref": 10.339184634038247, "enthalpy_of_reaction_abs_error": 1.0784890399081632 }, "001644": { "activation_energy_pred": 93.39071543558384, "activation_energy_ref": 76.97847731044749, "activation_energy_abs_error": 16.412238125136355, "enthalpy_of_reaction_pred": 65.54465330968378, "enthalpy_of_reaction_ref": 35.75483779591741, "enthalpy_of_reaction_abs_error": 29.78981551376637 }, "004336": { "activation_energy_pred": 109.80784385433071, "activation_energy_ref": 87.46175474347547, "activation_energy_abs_error": 22.346089110855246, "enthalpy_of_reaction_pred": 90.62074726616265, "enthalpy_of_reaction_ref": 75.4176369709894, "enthalpy_of_reaction_abs_error": 15.203110295173246 }, "006461": { "activation_energy_pred": 114.13169660660787, "activation_energy_ref": 95.85556444668327, "activation_energy_abs_error": 18.2761321599246, "enthalpy_of_reaction_pred": 74.58645997653366, "enthalpy_of_reaction_ref": 63.778384531266056, "enthalpy_of_reaction_abs_error": 10.808075445267605 }, "010504": { "activation_energy_pred": 107.1729960834491, "activation_energy_ref": 90.38809919773485, "activation_energy_abs_error": 16.78489688571426, "enthalpy_of_reaction_pred": 14.165121776954038, "enthalpy_of_reaction_ref": 14.629995239607524, "enthalpy_of_reaction_abs_error": 0.46487346265348606 }, "009429": { "activation_energy_pred": 108.18639907226316, "activation_energy_ref": 72.10392340243561, "activation_energy_abs_error": 36.082475669827545, "enthalpy_of_reaction_pred": 82.49100328926579, "enthalpy_of_reaction_ref": 64.52899646467995, "enthalpy_of_reaction_abs_error": 17.962006824585842 }, "003113": { "activation_energy_pred": 101.29525874831597, "activation_energy_ref": 86.42158641770948, "activation_energy_abs_error": 14.873672330606496, "enthalpy_of_reaction_pred": 65.18433224700857, "enthalpy_of_reaction_ref": 70.2541032890731, "enthalpy_of_reaction_abs_error": 5.069771042064531 }, "006653": { "activation_energy_pred": 87.1526570377755, "activation_energy_ref": 76.18409113347298, "activation_energy_abs_error": 10.968565904302523, "enthalpy_of_reaction_pred": -0.4053611955314409, "enthalpy_of_reaction_ref": 0.6383372521959245, "enthalpy_of_reaction_abs_error": 1.0436984477273654 }, "007781": { "activation_energy_pred": 98.18748958263313, "activation_energy_ref": 94.56346312450478, "activation_energy_abs_error": 3.6240264581283554, "enthalpy_of_reaction_pred": 13.635900216118898, "enthalpy_of_reaction_ref": 15.872961567773018, "enthalpy_of_reaction_abs_error": 2.23706135165412 }, "010736": { "activation_energy_pred": 127.73381672310643, "activation_energy_ref": 111.08891441614833, "activation_energy_abs_error": 16.6449023069581, "enthalpy_of_reaction_pred": 32.69913643898326, "enthalpy_of_reaction_ref": 34.08783898429829, "enthalpy_of_reaction_abs_error": 1.3887025453150272 }, "003321": { "activation_energy_pred": 100.03413502889453, "activation_energy_ref": 102.13371957221534, "activation_energy_abs_error": 2.099584543320816, "enthalpy_of_reaction_pred": -0.8219824242696632, "enthalpy_of_reaction_ref": -0.6858970719913486, "enthalpy_of_reaction_abs_error": 0.13608535227831453 }, "004938": { "activation_energy_pred": 83.8422072743706, "activation_energy_ref": 70.94608437892748, "activation_energy_abs_error": 12.896122895443114, "enthalpy_of_reaction_pred": -15.595145994477207, "enthalpy_of_reaction_ref": -12.727443750045495, "enthalpy_of_reaction_abs_error": 2.8677022444317117 }, "001476": { "activation_energy_pred": 99.54995360094472, "activation_energy_ref": 79.01603952923324, "activation_energy_abs_error": 20.53391407171148, "enthalpy_of_reaction_pred": 18.252513831830584, "enthalpy_of_reaction_ref": 15.741938912135083, "enthalpy_of_reaction_abs_error": 2.5105749196955003 }, "004104": { "activation_energy_pred": 89.57356417772826, "activation_energy_ref": 70.19927214071504, "activation_energy_abs_error": 19.37429203701322, "enthalpy_of_reaction_pred": 14.728123437380418, "enthalpy_of_reaction_ref": 17.270518049481325, "enthalpy_of_reaction_abs_error": 2.5423946121009067 }, "000762": { "activation_energy_pred": 107.46575694685453, "activation_energy_ref": 93.23295897690696, "activation_energy_abs_error": 14.232797969947569, "enthalpy_of_reaction_pred": 36.651408095349325, "enthalpy_of_reaction_ref": 39.127175242610974, "enthalpy_of_reaction_abs_error": 2.4757671472616494 }, "005210": { "activation_energy_pred": 141.34719687281176, "activation_energy_ref": 131.92604752862826, "activation_energy_abs_error": 9.421149344183505, "enthalpy_of_reaction_pred": 41.79724327189615, "enthalpy_of_reaction_ref": 41.81672536593396, "enthalpy_of_reaction_abs_error": 0.019482094037812203 }, "006495": { "activation_energy_pred": 117.3745861708012, "activation_energy_ref": 94.22534346202156, "activation_energy_abs_error": 23.14924270877964, "enthalpy_of_reaction_pred": 78.70763213103055, "enthalpy_of_reaction_ref": 72.73330352202174, "enthalpy_of_reaction_abs_error": 5.974328609008808 }, "011422": { "activation_energy_pred": 99.1333323722065, "activation_energy_ref": 88.29785536421696, "activation_energy_abs_error": 10.835477007989539, "enthalpy_of_reaction_pred": 75.08190143774846, "enthalpy_of_reaction_ref": 51.077772583346814, "enthalpy_of_reaction_abs_error": 24.004128854401642 }, "002809": { "activation_energy_pred": 115.84322165438789, "activation_energy_ref": 77.50487327715382, "activation_energy_abs_error": 38.33834837723407, "enthalpy_of_reaction_pred": 103.50222525731078, "enthalpy_of_reaction_ref": 71.34861525107408, "enthalpy_of_reaction_abs_error": 32.153610006236704 }, "007547": { "activation_energy_pred": 139.4217311940738, "activation_energy_ref": 107.38916719891131, "activation_energy_abs_error": 32.03256399516249, "enthalpy_of_reaction_pred": 64.11462909216061, "enthalpy_of_reaction_ref": 61.498437248781556, "enthalpy_of_reaction_abs_error": 2.616191843379056 }, "002035": { "activation_energy_pred": 109.78532378791715, "activation_energy_ref": 96.94036394293653, "activation_energy_abs_error": 12.844959844980622, "enthalpy_of_reaction_pred": 31.69699348337599, "enthalpy_of_reaction_ref": 34.08378270047251, "enthalpy_of_reaction_abs_error": 2.3867892170965206 }, "011610": { "activation_energy_pred": 126.74293380070594, "activation_energy_ref": 83.76029819055111, "activation_energy_abs_error": 42.98263561015483, "enthalpy_of_reaction_pred": 88.5714212221501, "enthalpy_of_reaction_ref": 67.29228321556002, "enthalpy_of_reaction_abs_error": 21.279138006590074 }, "007775": { "activation_energy_pred": 100.21429556026123, "activation_energy_ref": 88.01679494787822, "activation_energy_abs_error": 12.19750061238301, "enthalpy_of_reaction_pred": 57.33608910033945, "enthalpy_of_reaction_ref": 58.6602519111475, "enthalpy_of_reaction_abs_error": 1.3241628108080477 }, "002207": { "activation_energy_pred": 95.54138177851564, "activation_energy_ref": 86.88428565708455, "activation_energy_abs_error": 8.657096121431096, "enthalpy_of_reaction_pred": 23.84875033670687, "enthalpy_of_reaction_ref": 27.167983908962924, "enthalpy_of_reaction_abs_error": 3.319233572256053 }, "000550": { "activation_energy_pred": 88.1998401262681, "activation_energy_ref": 77.62097011844162, "activation_energy_abs_error": 10.578870007826481, "enthalpy_of_reaction_pred": 55.7709444842767, "enthalpy_of_reaction_ref": 48.486901082244, "enthalpy_of_reaction_abs_error": 7.284043402032694 }, "001482": { "activation_energy_pred": 107.04913571814541, "activation_energy_ref": 87.11245907490957, "activation_energy_abs_error": 19.93667664323584, "enthalpy_of_reaction_pred": -8.613925404904876, "enthalpy_of_reaction_ref": -5.121945618535392, "enthalpy_of_reaction_abs_error": 3.491979786369484 }, "005022": { "activation_energy_pred": 115.84322165438789, "activation_energy_ref": 85.77045010629809, "activation_energy_abs_error": 30.072771548089804, "enthalpy_of_reaction_pred": 34.38814142034971, "enthalpy_of_reaction_ref": 36.354745302553056, "enthalpy_of_reaction_abs_error": 1.9666038822033443 }, "007311": { "activation_energy_pred": 110.05556458493811, "activation_energy_ref": 90.99011363007594, "activation_energy_abs_error": 19.065450954862172, "enthalpy_of_reaction_pred": 30.649810394941596, "enthalpy_of_reaction_ref": 33.70374258281663, "enthalpy_of_reaction_abs_error": 3.0539321878750343 }, "011274": { "activation_energy_pred": 99.04325210652314, "activation_energy_ref": 76.73843097451027, "activation_energy_abs_error": 22.304821132012876, "enthalpy_of_reaction_pred": -1.441284250759054, "enthalpy_of_reaction_ref": -0.6516202467610128, "enthalpy_of_reaction_abs_error": 0.7896640039980412 }, "008359": { "activation_energy_pred": 115.05501932976767, "activation_energy_ref": 89.13332282798365, "activation_energy_abs_error": 25.921696501784027, "enthalpy_of_reaction_pred": -7.2514613865932915, "enthalpy_of_reaction_ref": -7.382566551066702, "enthalpy_of_reaction_abs_error": 0.1311051644734107 }, "002663": { "activation_energy_pred": 88.59394128856366, "activation_energy_ref": 55.0163944507658, "activation_energy_abs_error": 33.577546837797854, "enthalpy_of_reaction_pred": 106.90275528642815, "enthalpy_of_reaction_ref": 27.4088717350387, "enthalpy_of_reaction_abs_error": 79.49388355138944 }, "000134": { "activation_energy_pred": 95.77784247588716, "activation_energy_ref": 72.39171605397132, "activation_energy_abs_error": 23.386126421915833, "enthalpy_of_reaction_pred": 83.36928587956936, "enthalpy_of_reaction_ref": 66.87074840793503, "enthalpy_of_reaction_abs_error": 16.498537471634336 }, "005446": { "activation_energy_pred": 115.70810125587741, "activation_energy_ref": 128.45308787474642, "activation_energy_abs_error": 12.744986618869007, "enthalpy_of_reaction_pred": 22.70022694938234, "enthalpy_of_reaction_ref": 23.017834378697444, "enthalpy_of_reaction_abs_error": 0.3176074293151032 }, "000908": { "activation_energy_pred": 177.12032237785752, "activation_energy_ref": 145.3454972806503, "activation_energy_abs_error": 31.774825097207213, "enthalpy_of_reaction_pred": 122.5316813805257, "enthalpy_of_reaction_ref": 103.37667717799195, "enthalpy_of_reaction_abs_error": 19.155004202533746 }, "004594": { "activation_energy_pred": 161.62651668224134, "activation_energy_ref": 129.0269207948586, "activation_energy_abs_error": 32.59959588738275, "enthalpy_of_reaction_pred": 55.93984498237842, "enthalpy_of_reaction_ref": 64.68204369800515, "enthalpy_of_reaction_abs_error": 8.742198715626728 }, "000306": { "activation_energy_pred": 72.31193326829816, "activation_energy_ref": 67.0489982405852, "activation_energy_abs_error": 5.262935027712956, "enthalpy_of_reaction_pred": -19.66001798294019, "enthalpy_of_reaction_ref": -17.923291219369275, "enthalpy_of_reaction_abs_error": 1.736726763570914 }, "005674": { "activation_energy_pred": 180.76857313758228, "activation_energy_ref": 134.53839246588177, "activation_energy_abs_error": 46.23018067170051, "enthalpy_of_reaction_pred": 154.9042768564541, "enthalpy_of_reaction_ref": 116.15896148898173, "enthalpy_of_reaction_abs_error": 38.74531536747236 }, "008957": { "activation_energy_pred": 99.69633403266198, "activation_energy_ref": 109.69115568813868, "activation_energy_abs_error": 9.994821655476699, "enthalpy_of_reaction_pred": 51.3457514331385, "enthalpy_of_reaction_ref": 45.81322136326344, "enthalpy_of_reaction_abs_error": 5.532530069875065 }, "010194": { "activation_energy_pred": 138.54344860377023, "activation_energy_ref": 107.50853957684012, "activation_energy_abs_error": 31.03490902693011, "enthalpy_of_reaction_pred": 112.3976514924143, "enthalpy_of_reaction_ref": 72.99843787401915, "enthalpy_of_reaction_abs_error": 39.39921361839515 }, "007123": { "activation_energy_pred": 75.75750343027175, "activation_energy_ref": 68.33137354283826, "activation_energy_abs_error": 7.42612988743349, "enthalpy_of_reaction_pred": 4.301332685834495, "enthalpy_of_reaction_ref": 7.730732263386017, "enthalpy_of_reaction_abs_error": 3.4293995775515214 }, "011046": { "activation_energy_pred": 107.35315661478671, "activation_energy_ref": 102.12908842694014, "activation_energy_abs_error": 5.224068187846569, "enthalpy_of_reaction_pred": 1.5313645164424088, "enthalpy_of_reaction_ref": 1.4809113231603988, "enthalpy_of_reaction_abs_error": 0.050453193282010034 }, "009885": { "activation_energy_pred": 83.79716714151436, "activation_energy_ref": 79.42529874600586, "activation_energy_abs_error": 4.3718683955085, "enthalpy_of_reaction_pred": 51.12055076894467, "enthalpy_of_reaction_ref": 49.40796158814919, "enthalpy_of_reaction_abs_error": 1.7125891807954758 }, "003583": { "activation_energy_pred": 89.10064278295613, "activation_energy_ref": 79.72064642302576, "activation_energy_abs_error": 9.379996359930374, "enthalpy_of_reaction_pred": 69.74464569665724, "enthalpy_of_reaction_ref": 63.45586958550848, "enthalpy_of_reaction_abs_error": 6.2887761111487634 }, "002451": { "activation_energy_pred": 116.74402431110502, "activation_energy_ref": 113.99863451346755, "activation_energy_abs_error": 2.745389797637472, "enthalpy_of_reaction_pred": 25.132394122541882, "enthalpy_of_reaction_ref": 24.250561760622077, "enthalpy_of_reaction_abs_error": 0.8818323619198054 }, "002831": { "activation_energy_pred": 121.23677756149846, "activation_energy_ref": 99.04478396791092, "activation_energy_abs_error": 22.19199359358754, "enthalpy_of_reaction_pred": 0.46166136156534776, "enthalpy_of_reaction_ref": 0.2564703917596489, "enthalpy_of_reaction_abs_error": 0.20519096980569884 }, "008537": { "activation_energy_pred": 99.71885409904644, "activation_energy_ref": 69.9057163168909, "activation_energy_abs_error": 29.813137782155536, "enthalpy_of_reaction_pred": 37.69859118378372, "enthalpy_of_reaction_ref": 34.75870118080638, "enthalpy_of_reaction_abs_error": 2.939890002977336 }, "001688": { "activation_energy_pred": 99.57247366735828, "activation_energy_ref": 82.47106759864255, "activation_energy_abs_error": 17.101406068715733, "enthalpy_of_reaction_pred": 65.6572536417807, "enthalpy_of_reaction_ref": 59.86463883277611, "enthalpy_of_reaction_abs_error": 5.79261480900459 }, "005228": { "activation_energy_pred": 104.65074864460621, "activation_energy_ref": 72.80709894720349, "activation_energy_abs_error": 31.843649697402725, "enthalpy_of_reaction_pred": 66.04009477086947, "enthalpy_of_reaction_ref": 54.075347580655944, "enthalpy_of_reaction_abs_error": 11.96474719021353 }, "000568": { "activation_energy_pred": 130.86410595520283, "activation_energy_ref": 117.44577453803504, "activation_energy_abs_error": 13.418331417167792, "enthalpy_of_reaction_pred": -15.246084965008777, "enthalpy_of_reaction_ref": -14.4115283889696, "enthalpy_of_reaction_abs_error": 0.8345565760391764 }, "005826": { "activation_energy_pred": 61.34466092273942, "activation_energy_ref": 47.67450946284225, "activation_energy_abs_error": 13.67015145989717, "enthalpy_of_reaction_pred": 15.167264732561307, "enthalpy_of_reaction_ref": 16.702293118549278, "enthalpy_of_reaction_abs_error": 1.535028385987971 }, "011628": { "activation_energy_pred": 104.62822857819265, "activation_energy_ref": 86.29750113008777, "activation_energy_abs_error": 18.33072744810488, "enthalpy_of_reaction_pred": 83.16660528181819, "enthalpy_of_reaction_ref": 66.09452561751823, "enthalpy_of_reaction_abs_error": 17.072079664299963 }, "008705": { "activation_energy_pred": 71.9178321060026, "activation_energy_ref": 92.59218930985662, "activation_energy_abs_error": 20.674357203854015, "enthalpy_of_reaction_pred": -8.005883611593163, "enthalpy_of_reaction_ref": -10.138556747609982, "enthalpy_of_reaction_abs_error": 2.1326731360168196 }, "000930": { "activation_energy_pred": 77.04114721610676, "activation_energy_ref": 52.96163263716153, "activation_energy_abs_error": 24.079514578945236, "enthalpy_of_reaction_pred": -23.6460697389266, "enthalpy_of_reaction_ref": -19.777897159103304, "enthalpy_of_reaction_abs_error": 3.8681725798232947 }, "007329": { "activation_energy_pred": 71.95161220562295, "activation_energy_ref": 72.30342760778149, "activation_energy_abs_error": 0.351815402158536, "enthalpy_of_reaction_pred": 14.232681976194726, "enthalpy_of_reaction_ref": 10.476398988161236, "enthalpy_of_reaction_abs_error": 3.7562829880334903 }, "008361": { "activation_energy_pred": 62.853505372739164, "activation_energy_ref": 76.60761765614734, "activation_energy_abs_error": 13.754112283408176, "enthalpy_of_reaction_pred": 92.60251311096363, "enthalpy_of_reaction_ref": 70.79926517696003, "enthalpy_of_reaction_abs_error": 21.803247934003593 }, "003789": { "activation_energy_pred": 94.04379736172268, "activation_energy_ref": 85.43412637582514, "activation_energy_abs_error": 8.609670985897537, "enthalpy_of_reaction_pred": 42.720565995026845, "enthalpy_of_reaction_ref": 35.37455200831755, "enthalpy_of_reaction_abs_error": 7.346013986709295 }, "007927": { "activation_energy_pred": 110.05556458493811, "activation_energy_ref": 96.09607262955979, "activation_energy_abs_error": 13.959491955378326, "enthalpy_of_reaction_pred": 64.31730968991178, "enthalpy_of_reaction_ref": 63.72440409747651, "enthalpy_of_reaction_abs_error": 0.5929055924352724 }, "008153": { "activation_energy_pred": 70.73552861905773, "activation_energy_ref": 99.32725891607697, "activation_energy_abs_error": 28.59173029701924, "enthalpy_of_reaction_pred": -11.530274006014224, "enthalpy_of_reaction_ref": -12.669101184321335, "enthalpy_of_reaction_abs_error": 1.1388271783071104 }, "010990": { "activation_energy_pred": 108.20891913867672, "activation_energy_ref": 82.10671433873358, "activation_energy_abs_error": 26.102204799943138, "enthalpy_of_reaction_pred": 100.97997781849699, "enthalpy_of_reaction_ref": 68.14696351258317, "enthalpy_of_reaction_abs_error": 32.83301430591382 }, "011842": { "activation_energy_pred": 81.11727923777653, "activation_energy_ref": 77.58739566453733, "activation_energy_abs_error": 3.5298835732392035, "enthalpy_of_reaction_pred": 71.8615319399396, "enthalpy_of_reaction_ref": 54.857915621076245, "enthalpy_of_reaction_abs_error": 17.00361631886335 }, "009081": { "activation_energy_pred": 129.2201411066926, "activation_energy_ref": 111.86997624568176, "activation_energy_abs_error": 17.350164861010853, "enthalpy_of_reaction_pred": 59.58809574213228, "enthalpy_of_reaction_ref": 58.31261556581012, "enthalpy_of_reaction_abs_error": 1.2754801763221622 }, "002469": { "activation_energy_pred": 78.0658102381276, "activation_energy_ref": 62.17028670597938, "activation_energy_abs_error": 15.895523532148218, "enthalpy_of_reaction_pred": 33.003157335624564, "enthalpy_of_reaction_ref": 37.371078999567544, "enthalpy_of_reaction_abs_error": 4.36792166394298 }, "001816": { "activation_energy_pred": 105.15745013899868, "activation_energy_ref": 90.28818839791347, "activation_energy_abs_error": 14.86926174108521, "enthalpy_of_reaction_pred": 24.1978113661753, "enthalpy_of_reaction_ref": 24.14343271960388, "enthalpy_of_reaction_abs_error": 0.054378646571421996 }, "004558": { "activation_energy_pred": 86.01539368368685, "activation_energy_ref": 62.41957431079936, "activation_energy_abs_error": 23.59581937288749, "enthalpy_of_reaction_pred": 31.910934114363045, "enthalpy_of_reaction_ref": 34.42521617759485, "enthalpy_of_reaction_abs_error": 2.5142820632318035 }, "008395": { "activation_energy_pred": 144.71394680230878, "activation_energy_ref": 133.6791742714704, "activation_energy_abs_error": 11.034772530838381, "enthalpy_of_reaction_pred": 43.41868805399281, "enthalpy_of_reaction_ref": 43.82989208801882, "enthalpy_of_reaction_abs_error": 0.4112040340260137 }, "009247": { "activation_energy_pred": 69.1591239697882, "activation_energy_ref": 45.28813607554184, "activation_energy_abs_error": 23.870987894246355, "enthalpy_of_reaction_pred": 17.993533068016404, "enthalpy_of_reaction_ref": 20.19993046025047, "enthalpy_of_reaction_abs_error": 2.2063973922340665 }, "010158": { "activation_energy_pred": 76.27546495790011, "activation_energy_ref": 69.14501905156067, "activation_energy_abs_error": 7.130445906339446, "enthalpy_of_reaction_pred": 68.52856211009203, "enthalpy_of_reaction_ref": 56.23352439503651, "enthalpy_of_reaction_abs_error": 12.295037715055514 }, "009849": { "activation_energy_pred": 88.12101989376242, "activation_energy_ref": 67.67429572087713, "activation_energy_abs_error": 20.446724172885297, "enthalpy_of_reaction_pred": 69.81220589589793, "enthalpy_of_reaction_ref": 50.870119979575975, "enthalpy_of_reaction_abs_error": 18.942085916321957 }, "010964": { "activation_energy_pred": 92.64755324379075, "activation_energy_ref": 81.00612168465159, "activation_energy_abs_error": 11.641431559139164, "enthalpy_of_reaction_pred": 9.25574729780783, "enthalpy_of_reaction_ref": 10.607384997216286, "enthalpy_of_reaction_abs_error": 1.3516376994084567 }, "009075": { "activation_energy_pred": 86.65721557661891, "activation_energy_ref": 72.40897877627867, "activation_energy_abs_error": 14.248236800340237, "enthalpy_of_reaction_pred": 0.0, "enthalpy_of_reaction_ref": 0.11250849126372486, "enthalpy_of_reaction_abs_error": 0.11250849126372486 }, "006801": { "activation_energy_pred": 86.81485604154295, "activation_energy_ref": 64.27382495472557, "activation_energy_abs_error": 22.541031086817384, "enthalpy_of_reaction_pred": 66.54679626529105, "enthalpy_of_reaction_ref": 59.73635795418522, "enthalpy_of_reaction_abs_error": 6.810438311105827 }, "001218": { "activation_energy_pred": 113.48987471367582, "activation_energy_ref": 104.13669466230203, "activation_energy_abs_error": 9.353180051373783, "enthalpy_of_reaction_pred": 23.882530436327215, "enthalpy_of_reaction_ref": 23.687470107979607, "enthalpy_of_reaction_abs_error": 0.19506032834760845 }, "006459": { "activation_energy_pred": 102.39874200281338, "activation_energy_ref": 96.04697572530131, "activation_energy_abs_error": 6.35176627751207, "enthalpy_of_reaction_pred": 60.69157899660058, "enthalpy_of_reaction_ref": 53.233356340409955, "enthalpy_of_reaction_abs_error": 7.458222656190628 }, "003917": { "activation_energy_pred": 57.68515012980788, "activation_energy_ref": 61.97063804802019, "activation_energy_abs_error": 4.285487918212311, "enthalpy_of_reaction_pred": -5.021974811214022, "enthalpy_of_reaction_ref": -1.9916235069104005, "enthalpy_of_reaction_abs_error": 3.030351304303622 }, "009411": { "activation_energy_pred": 80.86955850716913, "activation_energy_ref": 72.11983980317018, "activation_energy_abs_error": 8.749718703998951, "enthalpy_of_reaction_pred": 9.323307497077622, "enthalpy_of_reaction_ref": 11.788296100043226, "enthalpy_of_reaction_abs_error": 2.4649886029656045 }, "004900": { "activation_energy_pred": 99.11081230579293, "activation_energy_ref": 87.1856355247728, "activation_energy_abs_error": 11.925176781020127, "enthalpy_of_reaction_pred": 13.050378489249852, "enthalpy_of_reaction_ref": 15.413214697648073, "enthalpy_of_reaction_abs_error": 2.362836208398221 }, "009623": { "activation_energy_pred": 93.04165440611541, "activation_energy_ref": 70.66314074397087, "activation_energy_abs_error": 22.37851366214454, "enthalpy_of_reaction_pred": 85.27223149189376, "enthalpy_of_reaction_ref": 65.67521890776698, "enthalpy_of_reaction_abs_error": 19.597012584126787 }, "003319": { "activation_energy_pred": 107.69095761104836, "activation_energy_ref": 84.57770448899828, "activation_energy_abs_error": 23.113253122050082, "enthalpy_of_reaction_pred": 89.88884510757634, "enthalpy_of_reaction_ref": 50.75245769042522, "enthalpy_of_reaction_abs_error": 39.13638741715113 }, "000301": { "activation_energy_pred": 77.0186271496932, "activation_energy_ref": 73.12319647928234, "activation_energy_abs_error": 3.8954306704108603, "enthalpy_of_reaction_pred": 11.55279407245689, "enthalpy_of_reaction_ref": 13.09584544991958, "enthalpy_of_reaction_abs_error": 1.5430513774626888 }, "005673": { "activation_energy_pred": 100.02287499568774, "activation_energy_ref": 80.80788442096673, "activation_energy_abs_error": 19.214990574721014, "enthalpy_of_reaction_pred": 66.61435646453174, "enthalpy_of_reaction_ref": 65.41587571497075, "enthalpy_of_reaction_abs_error": 1.1984807495609857 }, "007124": { "activation_energy_pred": 126.27001240593381, "activation_energy_ref": 113.18464864356793, "activation_energy_abs_error": 13.085363762365887, "enthalpy_of_reaction_pred": 18.96189592400333, "enthalpy_of_reaction_ref": 22.248597839236027, "enthalpy_of_reaction_abs_error": 3.2867019152326975 }, "010193": { "activation_energy_pred": 100.30437582594459, "activation_energy_ref": 96.4138434783381, "activation_energy_abs_error": 3.890532347606495, "enthalpy_of_reaction_pred": 106.63251448940719, "enthalpy_of_reaction_ref": 88.10358885483583, "enthalpy_of_reaction_abs_error": 18.52892563457135 }, "008950": { "activation_energy_pred": 107.93867834165576, "activation_energy_ref": 82.64901961534633, "activation_energy_abs_error": 25.289658726309426, "enthalpy_of_reaction_pred": 72.87493492875365, "enthalpy_of_reaction_ref": 49.292318185121985, "enthalpy_of_reaction_abs_error": 23.58261674363166 }, "009882": { "activation_energy_pred": 109.80784385433071, "activation_energy_ref": 116.70833710281295, "activation_energy_abs_error": 6.900493248482235, "enthalpy_of_reaction_pred": 97.1065263945784, "enthalpy_of_reaction_ref": 106.55796962336171, "enthalpy_of_reaction_abs_error": 9.451443228783319 }, "011041": { "activation_energy_pred": 106.83519508718746, "activation_energy_ref": 72.76056554459501, "activation_energy_abs_error": 34.07462954259245, "enthalpy_of_reaction_pred": 83.18912534823176, "enthalpy_of_reaction_ref": 60.994192428537644, "enthalpy_of_reaction_abs_error": 22.19493291969411 }, "007918": { "activation_energy_pred": 102.10598113937886, "activation_energy_ref": 81.23912498002755, "activation_energy_abs_error": 20.8668561593513, "enthalpy_of_reaction_pred": 88.27866035871557, "enthalpy_of_reaction_ref": 44.26348982358468, "enthalpy_of_reaction_abs_error": 44.01517053513089 }, "003584": { "activation_energy_pred": 102.83788329796516, "activation_energy_ref": 77.26375728863059, "activation_energy_abs_error": 25.574126009334577, "enthalpy_of_reaction_pred": 69.96984636085108, "enthalpy_of_reaction_ref": 53.53475992294261, "enthalpy_of_reaction_abs_error": 16.435086437908467 }, "002456": { "activation_energy_pred": 104.90972940842039, "activation_energy_ref": 71.94323454730329, "activation_energy_abs_error": 32.9664948611171, "enthalpy_of_reaction_pred": 83.4706261784595, "enthalpy_of_reaction_ref": 68.95762885353179, "enthalpy_of_reaction_abs_error": 14.51299732492771 }, "007316": { "activation_energy_pred": 47.11197894651559, "activation_energy_ref": 122.39577999417088, "activation_energy_abs_error": 75.28380104765529, "enthalpy_of_reaction_pred": 74.22613891382935, "enthalpy_of_reaction_ref": 74.91543996499968, "enthalpy_of_reaction_abs_error": 0.6893010511703324 }, "011273": { "activation_energy_pred": 152.505889782944, "activation_energy_ref": 145.60427151061594, "activation_energy_abs_error": 6.901618272328051, "enthalpy_of_reaction_pred": 114.01909627451096, "enthalpy_of_reaction_ref": 113.81608649206464, "enthalpy_of_reaction_abs_error": 0.2030097824463155 }, "002664": { "activation_energy_pred": 80.03631604972179, "activation_energy_ref": 54.49102458753623, "activation_energy_abs_error": 25.54529146218556, "enthalpy_of_reaction_pred": 7.544222250056919, "enthalpy_of_reaction_ref": 7.908475005737273, "enthalpy_of_reaction_abs_error": 0.3642527556803543 }, "000133": { "activation_energy_pred": 96.72368526546052, "activation_energy_ref": 92.9716115189367, "activation_energy_abs_error": 3.75207374652382, "enthalpy_of_reaction_pred": -4.819294213462854, "enthalpy_of_reaction_ref": -2.490746720606694, "enthalpy_of_reaction_abs_error": 2.32854749285616 }, "005441": { "activation_energy_pred": 104.44806804685504, "activation_energy_ref": 91.79416489583673, "activation_energy_abs_error": 12.653903151018312, "enthalpy_of_reaction_pred": 20.06537917847163, "enthalpy_of_reaction_ref": 19.466307905880967, "enthalpy_of_reaction_abs_error": 0.5990712725906633 }, "004593": { "activation_energy_pred": 74.81166064069839, "activation_energy_ref": 50.351670102303615, "activation_energy_abs_error": 24.459990538394777, "enthalpy_of_reaction_pred": 29.917908236355288, "enthalpy_of_reaction_ref": 30.174663315381622, "enthalpy_of_reaction_abs_error": 0.256755079026334 }, "011617": { "activation_energy_pred": 102.42126206922694, "activation_energy_ref": 82.25780399361975, "activation_energy_abs_error": 20.163458075607195, "enthalpy_of_reaction_pred": 88.63898142139078, "enthalpy_of_reaction_ref": 80.3438032802951, "enthalpy_of_reaction_abs_error": 8.295178141095676 }, "007772": { "activation_energy_pred": 69.29424436829868, "activation_energy_ref": 65.28817810639157, "activation_energy_abs_error": 4.006066261907108, "enthalpy_of_reaction_pred": 21.033742034458555, "enthalpy_of_reaction_ref": 19.751586440834217, "enthalpy_of_reaction_abs_error": 1.2821555936243385 }, "002200": { "activation_energy_pred": 138.29572787316283, "activation_energy_ref": 106.93145157693652, "activation_energy_abs_error": 31.364276296226308, "enthalpy_of_reaction_pred": 83.35802584636258, "enthalpy_of_reaction_ref": 75.52107845270075, "enthalpy_of_reaction_abs_error": 7.836947393661831 }, "000557": { "activation_energy_pred": 101.0362779845309, "activation_energy_ref": 79.23319312810781, "activation_energy_abs_error": 21.803084856423084, "enthalpy_of_reaction_pred": 79.33819399072672, "enthalpy_of_reaction_ref": 69.20614612774807, "enthalpy_of_reaction_abs_error": 10.132047862978652 }, "001485": { "activation_energy_pred": 93.84111676397151, "activation_energy_ref": 85.20246469569975, "activation_energy_abs_error": 8.638652068271767, "enthalpy_of_reaction_pred": 68.86636310635367, "enthalpy_of_reaction_ref": 65.30675577468355, "enthalpy_of_reaction_abs_error": 3.559607331670122 }, "005819": { "activation_energy_pred": 102.97300369647564, "activation_energy_ref": 75.59325891957269, "activation_energy_abs_error": 27.379744776902953, "enthalpy_of_reaction_pred": 17.194070710189408, "enthalpy_of_reaction_ref": 18.12854968631291, "enthalpy_of_reaction_abs_error": 0.9344789761235006 }, "005025": { "activation_energy_pred": 105.48399110208265, "activation_energy_ref": 76.27834606511169, "activation_energy_abs_error": 29.205645036970964, "enthalpy_of_reaction_pred": 9.435907829145435, "enthalpy_of_reaction_ref": 11.769805906515103, "enthalpy_of_reaction_abs_error": 2.3338980773696676 }, "000765": { "activation_energy_pred": 78.78645236350712, "activation_energy_ref": 55.50486029492458, "activation_energy_abs_error": 23.28159206858254, "enthalpy_of_reaction_pred": 51.18811096819991, "enthalpy_of_reaction_ref": 44.73412435917999, "enthalpy_of_reaction_abs_error": 6.453986609019921 }, "005217": { "activation_energy_pred": 89.19072304863948, "activation_energy_ref": 84.63627327186987, "activation_energy_abs_error": 4.554449776769616, "enthalpy_of_reaction_pred": 0.3152809298771899, "enthalpy_of_reaction_ref": 0.024266292486572638, "enthalpy_of_reaction_abs_error": 0.2910146373906173 }, "011425": { "activation_energy_pred": 86.13925404899055, "activation_energy_ref": 79.52635795078822, "activation_energy_abs_error": 6.612896098202327, "enthalpy_of_reaction_pred": -14.39032244111877, "enthalpy_of_reaction_ref": -14.246676510607358, "enthalpy_of_reaction_abs_error": 0.14364593051141128 }, "006492": { "activation_energy_pred": 94.42663849081146, "activation_energy_ref": 90.0925622638606, "activation_energy_abs_error": 4.334076226950856, "enthalpy_of_reaction_pred": 80.3966371123679, "enthalpy_of_reaction_ref": 79.15544508362655, "enthalpy_of_reaction_abs_error": 1.2411920287413523 }, "007540": { "activation_energy_pred": 83.18912534823176, "activation_energy_ref": 70.25305779554765, "activation_energy_abs_error": 12.936067552684108, "enthalpy_of_reaction_pred": 9.52598809482879, "enthalpy_of_reaction_ref": 11.443135906942189, "enthalpy_of_reaction_abs_error": 1.9171478121133987 }, "002032": { "activation_energy_pred": 108.80570089872344, "activation_energy_ref": 104.93174198328052, "activation_energy_abs_error": 3.873958915442927, "enthalpy_of_reaction_pred": 33.58867906249361, "enthalpy_of_reaction_ref": 34.54799499060027, "enthalpy_of_reaction_abs_error": 0.9593159281066619 }, "008508": { "activation_energy_pred": 77.58162881011958, "activation_energy_ref": 92.61265320886741, "activation_energy_abs_error": 15.031024398747832, "enthalpy_of_reaction_pred": 30.086808734486112, "enthalpy_of_reaction_ref": 25.70035099957022, "enthalpy_of_reaction_abs_error": 4.3864577349158935 }, "006654": { "activation_energy_pred": 115.97834205286927, "activation_energy_ref": 90.63204970918014, "activation_energy_abs_error": 25.34629234368913, "enthalpy_of_reaction_pred": 72.69477439741604, "enthalpy_of_reaction_ref": 59.023725528270006, "enthalpy_of_reaction_abs_error": 13.671048869146034 }, "010731": { "activation_energy_pred": 119.6491128790367, "activation_energy_ref": 93.13144928304246, "activation_energy_abs_error": 26.517663595994236, "enthalpy_of_reaction_pred": 51.66103236298659, "enthalpy_of_reaction_ref": 53.93285819381708, "enthalpy_of_reaction_abs_error": 2.271825830830494 }, "007786": { "activation_energy_pred": 87.06257677212125, "activation_energy_ref": 84.04019940874423, "activation_energy_abs_error": 3.022377363377018, "enthalpy_of_reaction_pred": 8.264864375407342, "enthalpy_of_reaction_ref": 8.465432376950048, "enthalpy_of_reaction_abs_error": 0.20056800154270604 }, "003326": { "activation_energy_pred": 101.00249788488145, "activation_energy_ref": 96.3227421582269, "activation_energy_abs_error": 4.679755726654548, "enthalpy_of_reaction_pred": 7.645562548917951, "enthalpy_of_reaction_ref": 6.013929720938904, "enthalpy_of_reaction_abs_error": 1.6316328279790469 }, "001471": { "activation_energy_pred": 105.2137503050617, "activation_energy_ref": 82.24937271384988, "activation_energy_abs_error": 22.964377591211814, "enthalpy_of_reaction_pred": 77.90816977320355, "enthalpy_of_reaction_ref": 42.17871492321137, "enthalpy_of_reaction_abs_error": 35.72945484999218 }, "004103": { "activation_energy_pred": 119.54777258014656, "activation_energy_ref": 128.81679730984615, "activation_energy_abs_error": 9.269024729699595, "enthalpy_of_reaction_pred": 93.51457580088754, "enthalpy_of_reaction_ref": 97.83335620199796, "enthalpy_of_reaction_abs_error": 4.318780401110416 }, "000791": { "activation_energy_pred": 81.61272069896222, "activation_energy_ref": 67.39114331352175, "activation_energy_abs_error": 14.221577385440469, "enthalpy_of_reaction_pred": -10.854672013490926, "enthalpy_of_reaction_ref": -8.417220386560075, "enthalpy_of_reaction_abs_error": 2.4374516269308515 }, "001643": { "activation_energy_pred": 107.44323688044096, "activation_energy_ref": 84.97323561873054, "activation_energy_abs_error": 22.470001261710422, "enthalpy_of_reaction_pred": 74.7441004414577, "enthalpy_of_reaction_ref": 50.90319951681886, "enthalpy_of_reaction_abs_error": 23.840900924638845 }, "004331": { "activation_energy_pred": 74.77788054110715, "activation_energy_ref": 56.8854383789585, "activation_energy_abs_error": 17.892442162148654, "enthalpy_of_reaction_pred": 19.626237883319845, "enthalpy_of_reaction_ref": 16.018700073036598, "enthalpy_of_reaction_abs_error": 3.6075378102832474 }, "006466": { "activation_energy_pred": 98.79553137591574, "activation_energy_ref": 77.93451199278934, "activation_energy_abs_error": 20.861019383126404, "enthalpy_of_reaction_pred": 2.31956684103352, "enthalpy_of_reaction_ref": 1.7614724930026568, "enthalpy_of_reaction_abs_error": 0.5580943480308633 }, "010503": { "activation_energy_pred": 91.25130912588793, "activation_energy_ref": 76.4359661480994, "activation_energy_abs_error": 14.815342977788532, "enthalpy_of_reaction_pred": 2.7699681694211904, "enthalpy_of_reaction_ref": 3.1568659496842884, "enthalpy_of_reaction_abs_error": 0.38689778026309796 }, "003928": { "activation_energy_pred": 103.84002625357243, "activation_energy_ref": 77.94835422380129, "activation_energy_abs_error": 25.891672029771144, "enthalpy_of_reaction_pred": 7.656822582153836, "enthalpy_of_reaction_ref": 9.522383568488294, "enthalpy_of_reaction_abs_error": 1.865560986334458 }, "003114": { "activation_energy_pred": 139.44425126048736, "activation_energy_ref": 99.00744207276148, "activation_energy_abs_error": 40.436809187725885, "enthalpy_of_reaction_pred": 32.72165650539682, "enthalpy_of_reaction_ref": 34.52439210109878, "enthalpy_of_reaction_abs_error": 1.8027355957019608 }, "001227": { "activation_energy_pred": 44.18437031219946, "activation_energy_ref": 66.09723325804225, "activation_energy_abs_error": 21.91286294584279, "enthalpy_of_reaction_pred": 12.115795732912375, "enthalpy_of_reaction_ref": 11.369863573636394, "enthalpy_of_reaction_abs_error": 0.7459321592759807 }, "005687": { "activation_energy_pred": 106.72259475509054, "activation_energy_ref": 107.31916080132942, "activation_energy_abs_error": 0.5965660462388769, "enthalpy_of_reaction_pred": 33.89269995916402, "enthalpy_of_reaction_ref": 31.057295769947814, "enthalpy_of_reaction_abs_error": 2.835404189216206 }, "004755": { "activation_energy_pred": 131.95632917649345, "activation_energy_ref": 109.8925769974885, "activation_energy_abs_error": 22.06375217900495, "enthalpy_of_reaction_pred": 100.67595692182658, "enthalpy_of_reaction_ref": 55.53772214910714, "enthalpy_of_reaction_abs_error": 45.13823477271944 }, "010167": { "activation_energy_pred": 68.03312064887723, "activation_energy_ref": 51.637585875578225, "activation_energy_abs_error": 16.395534773299005, "enthalpy_of_reaction_pred": 3.1528092985099647, "enthalpy_of_reaction_ref": 6.735847906180425, "enthalpy_of_reaction_abs_error": 3.58303860767046 }, "009876": { "activation_energy_pred": 132.89091193283093, "activation_energy_ref": 122.2846720412781, "activation_energy_abs_error": 10.606239891552832, "enthalpy_of_reaction_pred": 51.63851229654392, "enthalpy_of_reaction_ref": 51.16050474718213, "enthalpy_of_reaction_abs_error": 0.47800754936179146 }, "006002": { "activation_energy_pred": 121.4281981260574, "activation_energy_ref": 87.28438154151081, "activation_energy_abs_error": 34.143816584546585, "enthalpy_of_reaction_pred": 75.89262382878223, "enthalpy_of_reaction_ref": 69.61227570383926, "enthalpy_of_reaction_abs_error": 6.280348124942975 }, "008198": { "activation_energy_pred": 89.6073442773777, "activation_energy_ref": 78.5378266875341, "activation_energy_abs_error": 11.0695175898436, "enthalpy_of_reaction_pred": 87.80573896391434, "enthalpy_of_reaction_ref": 44.678485166921746, "enthalpy_of_reaction_abs_error": 43.12725379699259 }, "003570": { "activation_energy_pred": 95.98052307366743, "activation_energy_ref": 78.10994581403793, "activation_energy_abs_error": 17.8705772596295, "enthalpy_of_reaction_pred": 82.94140461762436, "enthalpy_of_reaction_ref": 68.9162340630428, "enthalpy_of_reaction_abs_error": 14.025170554581564 }, "011889": { "activation_energy_pred": 89.51726401169435, "activation_energy_ref": 61.335135820816504, "activation_energy_abs_error": 28.182128190877847, "enthalpy_of_reaction_pred": 11.868075002304977, "enthalpy_of_reaction_ref": 14.034016883408185, "enthalpy_of_reaction_abs_error": 2.1659418811032083 }, "010355": { "activation_energy_pred": 151.6951673918811, "activation_energy_ref": 127.2837036185665, "activation_energy_abs_error": 24.41146377331461, "enthalpy_of_reaction_pred": 22.497546351631172, "enthalpy_of_reaction_ref": 24.54283821815625, "enthalpy_of_reaction_abs_error": 2.0452918665250763 }, "006230": { "activation_energy_pred": 172.69512932671933, "activation_energy_ref": 137.37418962811353, "activation_energy_abs_error": 35.3209396986058, "enthalpy_of_reaction_pred": 78.47117143365904, "enthalpy_of_reaction_ref": 73.8353157279198, "enthalpy_of_reaction_abs_error": 4.635855705739232 }, "011287": { "activation_energy_pred": 94.56175888932194, "activation_energy_ref": 111.52682878918131, "activation_energy_abs_error": 16.965069899859373, "enthalpy_of_reaction_pred": -8.242344309022883, "enthalpy_of_reaction_ref": -11.763713542750338, "enthalpy_of_reaction_abs_error": 3.521369233727455 }, "003742": { "activation_energy_pred": 70.24008715784294, "activation_energy_ref": 52.33708295991528, "activation_energy_abs_error": 17.903004197927658, "enthalpy_of_reaction_pred": 30.570990162494127, "enthalpy_of_reaction_ref": 27.570421972457552, "enthalpy_of_reaction_abs_error": 3.0005681900365744 }, "009278": { "activation_energy_pred": 91.52154992290889, "activation_energy_ref": 107.08191949542379, "activation_energy_abs_error": 15.560369572514901, "enthalpy_of_reaction_pred": 108.68184053344885, "enthalpy_of_reaction_ref": 78.86527291627135, "enthalpy_of_reaction_abs_error": 29.816567617177498 }, "002690": { "activation_energy_pred": 104.56066837895196, "activation_energy_ref": 89.71862618156592, "activation_energy_abs_error": 14.842042197386036, "enthalpy_of_reaction_pred": 54.75754149546265, "enthalpy_of_reaction_ref": 32.63648586627096, "enthalpy_of_reaction_abs_error": 22.121055629191687 }, "001015": { "activation_energy_pred": 70.11622679256834, "activation_energy_ref": 79.77267636917531, "activation_energy_abs_error": 9.656449576606974, "enthalpy_of_reaction_pred": -24.727032926981337, "enthalpy_of_reaction_ref": -23.451163791149156, "enthalpy_of_reaction_abs_error": 1.2758691358321812 }, "001829": { "activation_energy_pred": 75.10442150416202, "activation_energy_ref": 59.991224620025605, "activation_energy_abs_error": 15.113196884136414, "enthalpy_of_reaction_pred": 34.92862301439163, "enthalpy_of_reaction_ref": 40.19090460296138, "enthalpy_of_reaction_abs_error": 5.262281588569749 }, "004567": { "activation_energy_pred": 125.99977160891285, "activation_energy_ref": 119.55314046889544, "activation_energy_abs_error": 6.446631140017416, "enthalpy_of_reaction_pred": 78.74141223068, "enthalpy_of_reaction_ref": 77.1183335421374, "enthalpy_of_reaction_abs_error": 1.6230786885425914 }, "009285": { "activation_energy_pred": 93.88615689679864, "activation_energy_ref": 96.2043109817605, "activation_energy_abs_error": 2.3181540849618614, "enthalpy_of_reaction_pred": 5.900257401517592, "enthalpy_of_reaction_ref": 0.4111423098074738, "enthalpy_of_reaction_abs_error": 5.489115091710119 }, "008357": { "activation_energy_pred": 115.57298085736693, "activation_energy_ref": 75.76459824171616, "activation_energy_abs_error": 39.80838261565077, "enthalpy_of_reaction_pred": 102.2636216043029, "enthalpy_of_reaction_ref": 68.38812832138501, "enthalpy_of_reaction_abs_error": 33.87549328291789 }, "000906": { "activation_energy_pred": 72.90871502837399, "activation_energy_ref": 92.13194595425739, "activation_energy_abs_error": 19.2232309258834, "enthalpy_of_reaction_pred": 39.421376264770515, "enthalpy_of_reaction_ref": 38.65786757576279, "enthalpy_of_reaction_abs_error": 0.7635086890077218 }, "005448": { "activation_energy_pred": 92.39983251321246, "activation_energy_ref": 79.41330289881444, "activation_energy_abs_error": 12.986529614398023, "enthalpy_of_reaction_pred": 21.48414336281712, "enthalpy_of_reaction_ref": 17.609255306830164, "enthalpy_of_reaction_abs_error": 3.8748880559869576 }, "000308": { "activation_energy_pred": 118.51184952491894, "activation_energy_ref": 75.35414543919615, "activation_energy_abs_error": 43.1577040857228, "enthalpy_of_reaction_pred": 94.76443948710221, "enthalpy_of_reaction_ref": 68.19102270816802, "enthalpy_of_reaction_abs_error": 26.573416778934188 }, "011048": { "activation_energy_pred": 113.45609461408458, "activation_energy_ref": 78.73068512848113, "activation_energy_abs_error": 34.72540948560345, "enthalpy_of_reaction_pred": 21.056262100872118, "enthalpy_of_reaction_ref": 22.097243438154692, "enthalpy_of_reaction_abs_error": 1.0409813372825738 }, "008959": { "activation_energy_pred": 96.20572373786126, "activation_energy_ref": 93.12316559356987, "activation_energy_abs_error": 3.082558144291397, "enthalpy_of_reaction_pred": -15.358685297105694, "enthalpy_of_reaction_ref": -13.65394043296692, "enthalpy_of_reaction_abs_error": 1.7047448641387746 }, "011874": { "activation_energy_pred": 130.4587447597005, "activation_energy_ref": 108.41110267283511, "activation_energy_abs_error": 22.04764208686538, "enthalpy_of_reaction_pred": 44.29697064429638, "enthalpy_of_reaction_ref": 44.2656146333029, "enthalpy_of_reaction_abs_error": 0.03135601099347696 }, "007911": { "activation_energy_pred": 72.7172944638587, "activation_energy_ref": 47.85815073130652, "activation_energy_abs_error": 24.859143732552184, "enthalpy_of_reaction_pred": 7.521702183643356, "enthalpy_of_reaction_ref": 8.668210361822275, "enthalpy_of_reaction_abs_error": 1.1465081781789195 }, "008165": { "activation_energy_pred": 52.6969554182142, "activation_energy_ref": 73.85865255340468, "activation_energy_abs_error": 21.16169713519048, "enthalpy_of_reaction_pred": 18.35385413072072, "enthalpy_of_reaction_ref": 17.524128190474585, "enthalpy_of_reaction_abs_error": 0.829725940246135 }, "007549": { "activation_energy_pred": 134.33219618358999, "activation_energy_ref": 120.2973278350255, "activation_energy_abs_error": 14.034868348564487, "enthalpy_of_reaction_pred": 46.233696356241126, "enthalpy_of_reaction_ref": 47.78758710520924, "enthalpy_of_reaction_abs_error": 1.553890748968115 }, "002807": { "activation_energy_pred": 71.59129114294774, "activation_energy_ref": 59.55494265008019, "activation_energy_abs_error": 12.036348492867546, "enthalpy_of_reaction_pred": 57.9216108272085, "enthalpy_of_reaction_ref": 48.3332708926464, "enthalpy_of_reaction_abs_error": 9.5883399345621 }, "008501": { "activation_energy_pred": 86.38697477959795, "activation_energy_ref": 83.08466949503054, "activation_energy_abs_error": 3.30230528456741, "enthalpy_of_reaction_pred": 82.15320229300414, "enthalpy_of_reaction_ref": 63.502861070039216, "enthalpy_of_reaction_abs_error": 18.650341222964926 }, "008733": { "activation_energy_pred": 97.89472871919861, "activation_energy_ref": 85.3863142344344, "activation_energy_abs_error": 12.508414484764216, "enthalpy_of_reaction_pred": 19.88521864710492, "enthalpy_of_reaction_ref": 19.32419822504744, "enthalpy_of_reaction_abs_error": 0.5610204220574815 }, "002209": { "activation_energy_pred": 113.86145580958691, "activation_energy_ref": 81.20607066867524, "activation_energy_abs_error": 32.655385140911676, "enthalpy_of_reaction_pred": 57.809010495082475, "enthalpy_of_reaction_ref": 59.19150329497643, "enthalpy_of_reaction_abs_error": 1.382492799893953 }, "005810": { "activation_energy_pred": 72.97627522764378, "activation_energy_ref": 61.51013239347958, "activation_energy_abs_error": 11.466142834164202, "enthalpy_of_reaction_pred": 30.649810394941596, "enthalpy_of_reaction_ref": 29.528774614445865, "enthalpy_of_reaction_abs_error": 1.1210357804957312 }, "000798": { "activation_energy_pred": 132.4179905380588, "activation_energy_ref": 105.07912563002901, "activation_energy_abs_error": 27.33886490802979, "enthalpy_of_reaction_pred": 83.63952667659032, "enthalpy_of_reaction_ref": 90.36023012243095, "enthalpy_of_reaction_abs_error": 6.720703445840627 }, "004338": { "activation_energy_pred": 127.30593546116143, "activation_energy_ref": 98.7736074528948, "activation_energy_abs_error": 28.53232800826663, "enthalpy_of_reaction_pred": 64.17092925819452, "enthalpy_of_reaction_ref": 66.4163147858344, "enthalpy_of_reaction_abs_error": 2.2453855276398826 }, "003921": { "activation_energy_pred": 178.59538672823692, "activation_energy_ref": 199.32630861722282, "activation_energy_abs_error": 20.730921888985904, "enthalpy_of_reaction_pred": 113.88397587600048, "enthalpy_of_reaction_ref": 102.86990675760899, "enthalpy_of_reaction_abs_error": 11.01406911839149 }, "009427": { "activation_energy_pred": 116.15850258423598, "activation_energy_ref": 128.105568748113, "activation_energy_abs_error": 11.947066163877025, "enthalpy_of_reaction_pred": 45.9409354928066, "enthalpy_of_reaction_ref": 49.33628745860187, "enthalpy_of_reaction_abs_error": 3.395351965795271 }, "010738": { "activation_energy_pred": 135.59331990301143, "activation_energy_ref": 82.82886100024916, "activation_energy_abs_error": 52.76445890276227, "enthalpy_of_reaction_pred": 110.77620671031764, "enthalpy_of_reaction_ref": 66.02744730454287, "enthalpy_of_reaction_abs_error": 44.74875940577476 }, "009615": { "activation_energy_pred": 94.69687928783242, "activation_energy_ref": 96.33821233702474, "activation_energy_abs_error": 1.6413330491923261, "enthalpy_of_reaction_pred": 83.14408521537553, "enthalpy_of_reaction_ref": 69.11747144948458, "enthalpy_of_reaction_abs_error": 14.026613765890943 }, "001478": { "activation_energy_pred": 97.5344076565234, "activation_energy_ref": 80.36803656577831, "activation_energy_abs_error": 17.166371090745088, "enthalpy_of_reaction_pred": 65.34197271193261, "enthalpy_of_reaction_ref": 51.9990648284147, "enthalpy_of_reaction_abs_error": 13.34290788351791 }, "004936": { "activation_energy_pred": 145.36702872841852, "activation_energy_ref": 140.23327385433367, "activation_energy_abs_error": 5.133754874084843, "enthalpy_of_reaction_pred": 67.90926028360263, "enthalpy_of_reaction_ref": 62.3003510919807, "enthalpy_of_reaction_abs_error": 5.608909191621933 }, "006239": { "activation_energy_pred": 119.14241138464422, "activation_energy_ref": 105.0737752962159, "activation_energy_abs_error": 14.06863608842832, "enthalpy_of_reaction_pred": 5.855217268690467, "enthalpy_of_reaction_ref": 7.696457822719822, "enthalpy_of_reaction_abs_error": 1.8412405540293548 }, "002699": { "activation_energy_pred": 102.19606140506221, "activation_energy_ref": 73.32422578355181, "activation_energy_abs_error": 28.8718356215104, "enthalpy_of_reaction_pred": 14.502922773215687, "enthalpy_of_reaction_ref": 16.457365763169946, "enthalpy_of_reaction_abs_error": 1.9544429899542592 }, "009271": { "activation_energy_pred": 99.20089257147629, "activation_energy_ref": 75.19277579901973, "activation_energy_abs_error": 24.00811677245656, "enthalpy_of_reaction_pred": 9.458427895588102, "enthalpy_of_reaction_ref": 11.585671227483544, "enthalpy_of_reaction_abs_error": 2.1272433318954427 }, "001820": { "activation_energy_pred": 93.24433500386658, "activation_energy_ref": 73.02729546485352, "activation_energy_abs_error": 20.217039539013058, "enthalpy_of_reaction_pred": 10.246630220208317, "enthalpy_of_reaction_ref": 13.438237761467462, "enthalpy_of_reaction_abs_error": 3.1916075412591454 }, "011880": { "activation_energy_pred": 111.69952943347744, "activation_energy_ref": 98.33338189980714, "activation_energy_abs_error": 13.3661475336703, "enthalpy_of_reaction_pred": 31.48305285241804, "enthalpy_of_reaction_ref": 31.800584291573614, "enthalpy_of_reaction_abs_error": 0.317531439155573 }, "009043": { "activation_energy_pred": 95.48508161248174, "activation_energy_ref": 86.02548601146555, "activation_energy_abs_error": 9.45959560101619, "enthalpy_of_reaction_pred": 73.05509546012036, "enthalpy_of_reaction_ref": 76.27768479564111, "enthalpy_of_reaction_abs_error": 3.2225893355207518 }, "006837": { "activation_energy_pred": 62.96610570483608, "activation_energy_ref": 58.49282630273956, "activation_energy_abs_error": 4.473279402096523, "enthalpy_of_reaction_pred": 67.92052031680942, "enthalpy_of_reaction_ref": 19.10690764087485, "enthalpy_of_reaction_abs_error": 48.813612675934564 }, "003579": { "activation_energy_pred": 80.75695817507221, "activation_energy_ref": 69.3134887101769, "activation_energy_abs_error": 11.443469464895315, "enthalpy_of_reaction_pred": -5.652536670939298, "enthalpy_of_reaction_ref": -4.208990212995559, "enthalpy_of_reaction_abs_error": 1.4435464579437394 }, "008191": { "activation_energy_pred": 102.62394266700721, "activation_energy_ref": 107.98587484663585, "activation_energy_abs_error": 5.3619321796286386, "enthalpy_of_reaction_pred": 86.52209517810843, "enthalpy_of_reaction_ref": 73.9279188036744, "enthalpy_of_reaction_abs_error": 12.594176374434028 }, "010952": { "activation_energy_pred": 91.79179071992985, "activation_energy_ref": 67.47007465254865, "activation_energy_abs_error": 24.321716067381203, "enthalpy_of_reaction_pred": 25.695395782997366, "enthalpy_of_reaction_ref": 27.987095087824855, "enthalpy_of_reaction_abs_error": 2.291699304827489 }, "000561": { "activation_energy_pred": 102.20732143823989, "activation_energy_ref": 87.96849573365762, "activation_energy_abs_error": 14.238825704582268, "enthalpy_of_reaction_pred": 82.63738372098305, "enthalpy_of_reaction_ref": 60.9060306136962, "enthalpy_of_reaction_abs_error": 21.73135310728685 }, "005013": { "activation_energy_pred": 82.72746398666641, "activation_energy_ref": 81.32980135068647, "activation_energy_abs_error": 1.3976626359799411, "enthalpy_of_reaction_pred": 9.075586766470224, "enthalpy_of_reaction_ref": 5.544536963803694, "enthalpy_of_reaction_abs_error": 3.53104980266653 }, "007744": { "activation_energy_pred": 110.5510060461238, "activation_energy_ref": 93.49644134752452, "activation_energy_abs_error": 17.05456469859928, "enthalpy_of_reaction_pred": 36.21226680019754, "enthalpy_of_reaction_ref": 37.484466694353614, "enthalpy_of_reaction_abs_error": 1.2721998941560742 }, "006696": { "activation_energy_pred": 110.82124684314476, "activation_energy_ref": 75.53178125389968, "activation_energy_abs_error": 35.28946558924508, "enthalpy_of_reaction_pred": 90.91350812959718, "enthalpy_of_reaction_ref": 54.48376160490443, "enthalpy_of_reaction_abs_error": 36.429746524692746 }, "011621": { "activation_energy_pred": 167.88709514646325, "activation_energy_ref": 127.91614228184335, "activation_energy_abs_error": 39.9709528646199, "enthalpy_of_reaction_pred": 129.44534177088644, "enthalpy_of_reaction_ref": 119.9596675094217, "enthalpy_of_reaction_abs_error": 9.485674261464737 }, "002236": { "activation_energy_pred": 136.13380149702425, "activation_energy_ref": 113.18214462985634, "activation_energy_abs_error": 22.951656867167912, "enthalpy_of_reaction_pred": 67.2561783574638, "enthalpy_of_reaction_ref": 54.25970345677342, "enthalpy_of_reaction_abs_error": 12.996474900690373 }, "007576": { "activation_energy_pred": 102.24110153786023, "activation_energy_ref": 72.56759986229008, "activation_energy_abs_error": 29.67350167557015, "enthalpy_of_reaction_pred": 84.74300993105862, "enthalpy_of_reaction_ref": 67.97977541651926, "enthalpy_of_reaction_abs_error": 16.763234514539363 }, "002838": { "activation_energy_pred": 46.79669801669661, "activation_energy_ref": 66.80882715579355, "activation_energy_abs_error": 20.012129139096942, "enthalpy_of_reaction_pred": 15.482545662409393, "enthalpy_of_reaction_ref": 15.181426135095535, "enthalpy_of_reaction_abs_error": 0.30111952731385827 }, "011413": { "activation_energy_pred": 143.1150220866257, "activation_energy_ref": 154.3482624865428, "activation_energy_abs_error": 11.233240399917122, "enthalpy_of_reaction_pred": 130.79654575596214, "enthalpy_of_reaction_ref": 120.41777231288143, "enthalpy_of_reaction_abs_error": 10.378773443080718 }, "002004": { "activation_energy_pred": 108.2201791718544, "activation_energy_ref": 83.65998346294509, "activation_energy_abs_error": 24.560195708909305, "enthalpy_of_reaction_pred": 3.0514689996489324, "enthalpy_of_reaction_ref": 3.013385223399382, "enthalpy_of_reaction_abs_error": 0.03808377624955028 }, "001681": { "activation_energy_pred": 87.8282590303279, "activation_energy_ref": 70.91311509511434, "activation_energy_abs_error": 16.915143935213564, "enthalpy_of_reaction_pred": 69.40684470036649, "enthalpy_of_reaction_ref": 44.651663279481, "enthalpy_of_reaction_abs_error": 24.755181420885492 }, "000753": { "activation_energy_pred": 132.80083166714758, "activation_energy_ref": 109.03249792286078, "activation_energy_abs_error": 23.768333744286792, "enthalpy_of_reaction_pred": 74.58645997653366, "enthalpy_of_reaction_ref": 76.32410110495402, "enthalpy_of_reaction_abs_error": 1.7376411284203641 }, "005221": { "activation_energy_pred": 93.53709586733021, "activation_energy_ref": 84.30827715658234, "activation_energy_abs_error": 9.228818710747873, "enthalpy_of_reaction_pred": 59.49801547644893, "enthalpy_of_reaction_ref": 52.84870754237636, "enthalpy_of_reaction_abs_error": 6.649307934072567 }, "011077": { "activation_energy_pred": 113.00569328572601, "activation_energy_ref": 83.15316510089906, "activation_energy_abs_error": 29.85252818482695, "enthalpy_of_reaction_pred": 75.89262382878223, "enthalpy_of_reaction_ref": 49.01751654804684, "enthalpy_of_reaction_abs_error": 26.875107280735392 }, "007112": { "activation_energy_pred": 112.6453722230217, "activation_energy_ref": 84.21645620864001, "activation_energy_abs_error": 28.428916014381684, "enthalpy_of_reaction_pred": 95.0797204169503, "enthalpy_of_reaction_ref": 64.93087824102258, "enthalpy_of_reaction_abs_error": 30.14884217592771 }, "008966": { "activation_energy_pred": 90.37302653558436, "activation_energy_ref": 84.36815605373704, "activation_energy_abs_error": 6.00487048184732, "enthalpy_of_reaction_pred": 22.790307215065695, "enthalpy_of_reaction_ref": 19.891111786768306, "enthalpy_of_reaction_abs_error": 2.8991954282973893 }, "002460": { "activation_energy_pred": 127.29467542795464, "activation_energy_ref": 105.94249674477032, "activation_energy_abs_error": 21.35217868318432, "enthalpy_of_reaction_pred": 22.2948657538509, "enthalpy_of_reaction_ref": 19.462816506042145, "enthalpy_of_reaction_abs_error": 2.8320492478087544 }, "009088": { "activation_energy_pred": 78.21219066981575, "activation_energy_ref": 45.46392720067524, "activation_energy_abs_error": 32.74826346914051, "enthalpy_of_reaction_pred": 59.85833653912414, "enthalpy_of_reaction_ref": 23.19807360455161, "enthalpy_of_reaction_abs_error": 36.66026293457253 }, "010999": { "activation_energy_pred": 123.81532516636071, "activation_energy_ref": 119.82801301460131, "activation_energy_abs_error": 3.9873121517593972, "enthalpy_of_reaction_pred": 68.30336144589819, "enthalpy_of_reaction_ref": 37.508168855827535, "enthalpy_of_reaction_abs_error": 30.795192590070656 }, "000337": { "activation_energy_pred": 94.11135756096337, "activation_energy_ref": 90.50507950960309, "activation_energy_abs_error": 3.6062780513602775, "enthalpy_of_reaction_pred": 101.80196024273755, "enthalpy_of_reaction_ref": 70.52816653583432, "enthalpy_of_reaction_abs_error": 31.273793706903234 }, "004797": { "activation_energy_pred": 105.60785146738635, "activation_energy_ref": 88.07707614128594, "activation_energy_abs_error": 17.53077532610041, "enthalpy_of_reaction_pred": 98.16496951621957, "enthalpy_of_reaction_ref": 60.29845042352099, "enthalpy_of_reaction_abs_error": 37.86651909269858 }, "005645": { "activation_energy_pred": 109.36870255917893, "activation_energy_ref": 76.70221709040925, "activation_energy_abs_error": 32.66648546876968, "enthalpy_of_reaction_pred": 47.69750067338464, "enthalpy_of_reaction_ref": 48.34471070370637, "enthalpy_of_reaction_abs_error": 0.6472100303217303 }, "000105": { "activation_energy_pred": 118.69201005625655, "activation_energy_ref": 90.69026482771733, "activation_energy_abs_error": 28.00174522853922, "enthalpy_of_reaction_pred": 45.68195472896332, "enthalpy_of_reaction_ref": 50.00399215309881, "enthalpy_of_reaction_abs_error": 4.3220374241354875 }, "000939": { "activation_energy_pred": 91.16122886020457, "activation_energy_ref": 67.96402543137083, "activation_energy_abs_error": 23.197203428833745, "enthalpy_of_reaction_pred": 69.99236642726464, "enthalpy_of_reaction_ref": 32.44811618872336, "enthalpy_of_reaction_abs_error": 37.54425023854128 }, "005477": { "activation_energy_pred": 96.22824380427483, "activation_energy_ref": 77.54107285413193, "activation_energy_abs_error": 18.6871709501429, "enthalpy_of_reaction_pred": 64.38486988915247, "enthalpy_of_reaction_ref": 28.454869058856275, "enthalpy_of_reaction_abs_error": 35.930000830296194 }, "011245": { "activation_energy_pred": 104.24538744907477, "activation_energy_ref": 104.95706531539327, "activation_energy_abs_error": 0.7116778663184959, "enthalpy_of_reaction_pred": 38.17151257855585, "enthalpy_of_reaction_ref": 34.08981789811514, "enthalpy_of_reaction_abs_error": 4.081694680440705 }, "010397": { "activation_energy_pred": 101.61053967819316, "activation_energy_ref": 119.14115779846907, "activation_energy_abs_error": 17.530618120275903, "enthalpy_of_reaction_pred": 40.05193812446669, "enthalpy_of_reaction_ref": 38.875728817045456, "enthalpy_of_reaction_abs_error": 1.1762093074212316 }, "007320": { "activation_energy_pred": 123.99548569769831, "activation_energy_ref": 106.26707651032484, "activation_energy_abs_error": 17.728409187373472, "enthalpy_of_reaction_pred": 64.51999028766295, "enthalpy_of_reaction_ref": 48.301504669943824, "enthalpy_of_reaction_abs_error": 16.218485617719125 }, "002652": { "activation_energy_pred": 124.80620808873209, "activation_energy_ref": 102.38906578082242, "activation_energy_abs_error": 22.41714230790967, "enthalpy_of_reaction_pred": 16.822489614249207, "enthalpy_of_reaction_ref": 21.644104619073914, "enthalpy_of_reaction_abs_error": 4.821615004824707 }, "003780": { "activation_energy_pred": 83.88724740719772, "activation_energy_ref": 73.81211143246037, "activation_energy_abs_error": 10.07513597473735, "enthalpy_of_reaction_pred": 54.217059901420726, "enthalpy_of_reaction_ref": 27.0390848708048, "enthalpy_of_reaction_abs_error": 27.177975030615926 }, "008368": { "activation_energy_pred": 60.083537203317974, "activation_energy_ref": 55.2179088825942, "activation_energy_abs_error": 4.865628320723772, "enthalpy_of_reaction_pred": 13.241799053823343, "enthalpy_of_reaction_ref": 13.100048884662101, "enthalpy_of_reaction_abs_error": 0.1417501691612415 }, "009840": { "activation_energy_pred": 91.65667032141937, "activation_energy_ref": 61.76744553045137, "activation_energy_abs_error": 29.889224790968, "enthalpy_of_reaction_pred": 61.79506225109799, "enthalpy_of_reaction_ref": 30.40000835986575, "enthalpy_of_reaction_abs_error": 31.395053891232237 }, "011083": { "activation_energy_pred": 102.60142260059365, "activation_energy_ref": 89.08353465932305, "activation_energy_abs_error": 13.517887941270601, "enthalpy_of_reaction_pred": 55.962365048821084, "enthalpy_of_reaction_ref": 52.101388904091436, "enthalpy_of_reaction_abs_error": 3.860976144729648 }, "006034": { "activation_energy_pred": 125.60567044658819, "activation_energy_ref": 116.22877919455641, "activation_energy_abs_error": 9.376891252031783, "enthalpy_of_reaction_pred": 110.73116657749051, "enthalpy_of_reaction_ref": 105.71752883345471, "enthalpy_of_reaction_abs_error": 5.013637744035805 }, "010151": { "activation_energy_pred": 94.98964015129604, "activation_energy_ref": 75.36455494244001, "activation_energy_abs_error": 19.625085208856035, "enthalpy_of_reaction_pred": 68.39344171158154, "enthalpy_of_reaction_ref": 49.02149746794021, "enthalpy_of_reaction_abs_error": 19.371944243641337 }, "008992": { "activation_energy_pred": 121.40567805964383, "activation_energy_ref": 103.9608973248396, "activation_energy_abs_error": 17.444780734804226, "enthalpy_of_reaction_pred": 33.55489896287327, "enthalpy_of_reaction_ref": 30.456222664535744, "enthalpy_of_reaction_abs_error": 3.098676298337523 }, "002494": { "activation_energy_pred": 95.89044280798407, "activation_energy_ref": 65.33295743184863, "activation_energy_abs_error": 30.557485376135446, "enthalpy_of_reaction_pred": 16.056807356042555, "enthalpy_of_reaction_ref": 3.2382733782578725, "enthalpy_of_reaction_abs_error": 12.818533977784682 }, "006808": { "activation_energy_pred": 104.57192841212964, "activation_energy_ref": 60.75734695556457, "activation_energy_abs_error": 43.814581456565065, "enthalpy_of_reaction_pred": 19.38977718591923, "enthalpy_of_reaction_ref": 19.639793059322983, "enthalpy_of_reaction_abs_error": 0.2500158734037541 }, "003546": { "activation_energy_pred": 117.39710623724386, "activation_energy_ref": 100.46494879943202, "activation_energy_abs_error": 16.93215743781184, "enthalpy_of_reaction_pred": 69.81220589592704, "enthalpy_of_reaction_ref": 38.78553732286673, "enthalpy_of_reaction_abs_error": 31.026668573060306 }, "001211": { "activation_energy_pred": 112.84805282077286, "activation_energy_ref": 92.11434042360634, "activation_energy_abs_error": 20.733712397166528, "enthalpy_of_reaction_pred": 101.45289921324002, "enthalpy_of_reaction_ref": 87.18514311808394, "enthalpy_of_reaction_abs_error": 14.267756095156074 }, "004763": { "activation_energy_pred": 114.80729859916028, "activation_energy_ref": 125.74467161702341, "activation_energy_abs_error": 10.937373017863138, "enthalpy_of_reaction_pred": -8.309904508263571, "enthalpy_of_reaction_ref": -6.030080182681559, "enthalpy_of_reaction_abs_error": 2.2798243255820125 }, "001023": { "activation_energy_pred": 75.89262382878223, "activation_energy_ref": 73.08705425666994, "activation_energy_abs_error": 2.80556957211229, "enthalpy_of_reaction_pred": 58.788633384305285, "enthalpy_of_reaction_ref": 38.99604296108009, "enthalpy_of_reaction_abs_error": 19.792590423225192 }, "004551": { "activation_energy_pred": 95.21484081546078, "activation_energy_ref": 86.55977905908367, "activation_energy_abs_error": 8.655061756377108, "enthalpy_of_reaction_pred": 9.480947962001665, "enthalpy_of_reaction_ref": 11.65222456608899, "enthalpy_of_reaction_abs_error": 2.171276604087325 }, "005483": { "activation_energy_pred": 80.00253595007234, "activation_energy_ref": 63.36392708896892, "activation_energy_abs_error": 16.63860886110342, "enthalpy_of_reaction_pred": 54.66746122977929, "enthalpy_of_reaction_ref": 38.65275199318421, "enthalpy_of_reaction_abs_error": 16.01470923659508 }, "006206": { "activation_energy_pred": 99.52743353450205, "activation_energy_ref": 76.9455936817103, "activation_energy_abs_error": 22.581839852791745, "enthalpy_of_reaction_pred": 20.79728133705794, "enthalpy_of_reaction_ref": 22.289818746881792, "enthalpy_of_reaction_abs_error": 1.4925374098238535 }, "010363": { "activation_energy_pred": 139.08393019778305, "activation_energy_ref": 126.66843160576536, "activation_energy_abs_error": 12.415498592017684, "enthalpy_of_reaction_pred": 25.60531551731401, "enthalpy_of_reaction_ref": 25.647910850471817, "enthalpy_of_reaction_abs_error": 0.042595333157805726 }, "003774": { "activation_energy_pred": 118.69201005625655, "activation_energy_ref": 142.22732764255488, "activation_energy_abs_error": 23.535317586298333, "enthalpy_of_reaction_pred": 104.32420768155134, "enthalpy_of_reaction_ref": 97.96475705760531, "enthalpy_of_reaction_abs_error": 6.3594506239460316 }, "001447": { "activation_energy_pred": 77.4465084116091, "activation_energy_ref": 54.82905231989571, "activation_energy_abs_error": 22.617456091713393, "enthalpy_of_reaction_pred": 1.3512039850756992, "enthalpy_of_reaction_ref": 4.142069279332645, "enthalpy_of_reaction_abs_error": 2.790865294256946 }, "004909": { "activation_energy_pred": 129.62550230222405, "activation_energy_ref": 101.48797306491178, "activation_energy_abs_error": 28.137529237312265, "enthalpy_of_reaction_pred": 92.5011728121026, "enthalpy_of_reaction_ref": 44.628735715610674, "enthalpy_of_reaction_abs_error": 47.87243709649192 }, "000595": { "activation_energy_pred": 107.30811648195959, "activation_energy_ref": 95.14998246598407, "activation_energy_abs_error": 12.15813401597552, "enthalpy_of_reaction_pred": 57.7977504619048, "enthalpy_of_reaction_ref": 33.26484942052048, "enthalpy_of_reaction_abs_error": 24.53290104138432 }, "004135": { "activation_energy_pred": 59.97093687125016, "activation_energy_ref": 54.48127817353816, "activation_energy_abs_error": 5.489658697712002, "enthalpy_of_reaction_pred": 16.709889282181393, "enthalpy_of_reaction_ref": 15.230412158445688, "enthalpy_of_reaction_abs_error": 1.4794771237357054 }, "010707": { "activation_energy_pred": 112.08237056256621, "activation_energy_ref": 73.97165313758887, "activation_energy_abs_error": 38.11071742497734, "enthalpy_of_reaction_pred": 77.0186271496641, "enthalpy_of_reaction_ref": 60.08710925641935, "enthalpy_of_reaction_abs_error": 16.931517893244745 }, "006662": { "activation_energy_pred": 108.20891913864762, "activation_energy_ref": 93.43417590652825, "activation_energy_abs_error": 14.774743232119363, "enthalpy_of_reaction_pred": 50.87283003833727, "enthalpy_of_reaction_ref": 60.06767083343584, "enthalpy_of_reaction_abs_error": 9.194840795098571 }, "003310": { "activation_energy_pred": 71.56877107653418, "activation_energy_ref": 58.91684585955227, "activation_energy_abs_error": 12.651925216981908, "enthalpy_of_reaction_pred": 55.93984498240752, "enthalpy_of_reaction_ref": 49.42222575645428, "enthalpy_of_reaction_abs_error": 6.51761922595324 }, "007582": { "activation_energy_pred": 97.51188759008073, "activation_energy_ref": 77.67362293048063, "activation_energy_abs_error": 19.8382646596001, "enthalpy_of_reaction_pred": 28.014962624030886, "enthalpy_of_reaction_ref": 31.12016198853962, "enthalpy_of_reaction_abs_error": 3.105199364508735 }, "010535": { "activation_energy_pred": 94.94460001843981, "activation_energy_ref": 88.84772859298391, "activation_energy_abs_error": 6.096871425455902, "enthalpy_of_reaction_pred": 22.092185156070627, "enthalpy_of_reaction_ref": 23.10989283892559, "enthalpy_of_reaction_abs_error": 1.0177076828549616 }, "006450": { "activation_energy_pred": 88.2561402922729, "activation_energy_ref": 77.04592987010255, "activation_energy_abs_error": 11.210210422170348, "enthalpy_of_reaction_pred": -4.301332685863599, "enthalpy_of_reaction_ref": -5.45298013460706, "enthalpy_of_reaction_abs_error": 1.1516474487434607 }, "003122": { "activation_energy_pred": 121.52953842494753, "activation_energy_ref": 97.74980727190268, "activation_energy_abs_error": 23.77973115304485, "enthalpy_of_reaction_pred": 52.629395218973514, "enthalpy_of_reaction_ref": 54.874169872899074, "enthalpy_of_reaction_abs_error": 2.2447746539255604 }, "009418": { "activation_energy_pred": 105.8893522976141, "activation_energy_ref": 89.77012293296866, "activation_energy_abs_error": 16.119229364645435, "enthalpy_of_reaction_pred": 98.27756984831649, "enthalpy_of_reaction_ref": 63.66429929700098, "enthalpy_of_reaction_abs_error": 34.61327055131551 }, "001675": { "activation_energy_pred": 90.7783877310867, "activation_energy_ref": 84.87612420137157, "activation_energy_abs_error": 5.902263529715128, "enthalpy_of_reaction_pred": 72.51461386604933, "enthalpy_of_reaction_ref": 56.65116839300026, "enthalpy_of_reaction_abs_error": 15.863445473049069 }, "004307": { "activation_energy_pred": 124.37832682681619, "activation_energy_ref": 99.687392425898, "activation_energy_abs_error": 24.690934400918195, "enthalpy_of_reaction_pred": 37.135589523328235, "enthalpy_of_reaction_ref": 37.26282903843094, "enthalpy_of_reaction_abs_error": 0.12723951510270126 }, "001229": { "activation_energy_pred": 92.9853542400815, "activation_energy_ref": 92.710769143363, "activation_energy_abs_error": 0.2745850967185106, "enthalpy_of_reaction_pred": 81.16231937060365, "enthalpy_of_reaction_ref": 66.87281787133543, "enthalpy_of_reaction_abs_error": 14.289501499268226 }, "005689": { "activation_energy_pred": 87.54675820012926, "activation_energy_ref": 78.07572251537931, "activation_energy_abs_error": 9.47103568474995, "enthalpy_of_reaction_pred": 98.70545111026149, "enthalpy_of_reaction_ref": 57.62740724819014, "enthalpy_of_reaction_abs_error": 41.078043862071354 }, "009878": { "activation_energy_pred": 71.1859299474163, "activation_energy_ref": 66.0833117099246, "activation_energy_abs_error": 5.102618237491697, "enthalpy_of_reaction_pred": 0.6756019925232977, "enthalpy_of_reaction_ref": -2.1159830788965337, "enthalpy_of_reaction_abs_error": 2.7915850714198314 }, "010169": { "activation_energy_pred": 109.71776358867646, "activation_energy_ref": 106.4032232198806, "activation_energy_abs_error": 3.3145403687958606, "enthalpy_of_reaction_pred": 42.29268473308184, "enthalpy_of_reaction_ref": 41.59884555035387, "enthalpy_of_reaction_abs_error": 0.6938391827279702 }, "006830": { "activation_energy_pred": 105.16871017223457, "activation_energy_ref": 66.98202258811216, "activation_energy_abs_error": 38.18668758412241, "enthalpy_of_reaction_pred": 5.021974811214022, "enthalpy_of_reaction_ref": 3.4476107194204815, "enthalpy_of_reaction_abs_error": 1.5743640917935409 }, "009044": { "activation_energy_pred": 118.79335035514669, "activation_energy_ref": 100.33180917790742, "activation_energy_abs_error": 18.46154117723927, "enthalpy_of_reaction_pred": 64.13714915854507, "enthalpy_of_reaction_ref": 36.99928548562457, "enthalpy_of_reaction_abs_error": 27.137863672920503 }, "011887": { "activation_energy_pred": 103.1869443274627, "activation_energy_ref": 93.1119733977539, "activation_energy_abs_error": 10.074970929708797, "enthalpy_of_reaction_pred": 90.41806666841148, "enthalpy_of_reaction_ref": 82.52167429059045, "enthalpy_of_reaction_abs_error": 7.89639237782103 }, "010955": { "activation_energy_pred": 92.17463184904773, "activation_energy_ref": 79.241799671232, "activation_energy_abs_error": 12.932832177815726, "enthalpy_of_reaction_pred": 6.46325906200218, "enthalpy_of_reaction_ref": 5.9365864200517535, "enthalpy_of_reaction_abs_error": 0.5266726419504266 }, "008196": { "activation_energy_pred": 99.71885409907554, "activation_energy_ref": 93.69654538913164, "activation_energy_abs_error": 6.0223087099439, "enthalpy_of_reaction_pred": 10.584431216469966, "enthalpy_of_reaction_ref": 10.347465813538292, "enthalpy_of_reaction_abs_error": 0.23696540293167345 }, "011289": { "activation_energy_pred": 146.69571264708065, "activation_energy_ref": 114.17264401380089, "activation_energy_abs_error": 32.52306863327976, "enthalpy_of_reaction_pred": 130.68394542386523, "enthalpy_of_reaction_ref": 84.06360463279998, "enthalpy_of_reaction_abs_error": 46.620340791065246 }, "009276": { "activation_energy_pred": 84.22504840345937, "activation_energy_ref": 71.6328551323677, "activation_energy_abs_error": 12.592193271091674, "enthalpy_of_reaction_pred": 29.523807074059732, "enthalpy_of_reaction_ref": 31.20400465579587, "enthalpy_of_reaction_abs_error": 1.680197581736138 }, "004569": { "activation_energy_pred": 57.59506986415363, "activation_energy_ref": 55.92168765212409, "activation_energy_abs_error": 1.6733822120295372, "enthalpy_of_reaction_pred": -7.679342648538295, "enthalpy_of_reaction_ref": -2.74772627351922, "enthalpy_of_reaction_abs_error": 4.931616375019075 }, "001827": { "activation_energy_pred": 149.3193003848137, "activation_energy_ref": 96.77235456250492, "activation_energy_abs_error": 52.54694582230877, "enthalpy_of_reaction_pred": 48.54200316409697, "enthalpy_of_reaction_ref": 17.095789109589532, "enthalpy_of_reaction_abs_error": 31.446214054507436 }, "007788": { "activation_energy_pred": 58.50713255404844, "activation_energy_ref": 54.96514838942676, "activation_energy_abs_error": 3.541984164621681, "enthalpy_of_reaction_pred": 42.29268473308184, "enthalpy_of_reaction_ref": 38.76903357333504, "enthalpy_of_reaction_abs_error": 3.523651159746805 }, "003328": { "activation_energy_pred": 86.70225570941693, "activation_energy_ref": 83.48460812558187, "activation_energy_abs_error": 3.2176475838350598, "enthalpy_of_reaction_pred": 54.960222093213815, "enthalpy_of_reaction_ref": 55.33367471265956, "enthalpy_of_reaction_abs_error": 0.37345261944574304 }, "009612": { "activation_energy_pred": 88.18858009303221, "activation_energy_ref": 68.81145416642539, "activation_energy_abs_error": 19.377125926606823, "enthalpy_of_reaction_pred": -6.170498198538553, "enthalpy_of_reaction_ref": -6.794997260789387, "enthalpy_of_reaction_abs_error": 0.624499062250834 }, "004931": { "activation_energy_pred": 101.43037914682645, "activation_energy_ref": 92.49781326894299, "activation_energy_abs_error": 8.932565877883462, "enthalpy_of_reaction_pred": 26.798879037465667, "enthalpy_of_reaction_ref": 24.815121471590828, "enthalpy_of_reaction_abs_error": 1.9837575658748392 }, "003926": { "activation_energy_pred": 123.36492383800214, "activation_energy_ref": 130.99593821103917, "activation_energy_abs_error": 7.631014373037033, "enthalpy_of_reaction_pred": 104.15530718342052, "enthalpy_of_reaction_ref": 94.61256053071702, "enthalpy_of_reaction_abs_error": 9.5427466527035 }, "006468": { "activation_energy_pred": 97.91724878561217, "activation_energy_ref": 100.20178432506509, "activation_energy_abs_error": 2.284535539452918, "enthalpy_of_reaction_pred": 27.56456129567232, "enthalpy_of_reaction_ref": 28.0979007066926, "enthalpy_of_reaction_abs_error": 0.5333394110202789 }, "009420": { "activation_energy_pred": 111.87968996481504, "activation_energy_ref": 100.04898069091723, "activation_energy_abs_error": 11.83070927389781, "enthalpy_of_reaction_pred": 112.48773175809765, "enthalpy_of_reaction_ref": 93.31983929194394, "enthalpy_of_reaction_abs_error": 19.167892466153717 }, "011619": { "activation_energy_pred": 62.89854550559539, "activation_energy_ref": 51.29280683177058, "activation_energy_abs_error": 11.605738673824817, "enthalpy_of_reaction_pred": 5.359775807504775, "enthalpy_of_reaction_ref": 5.742608627770096, "enthalpy_of_reaction_abs_error": 0.38283282026532106 }, "008734": { "activation_energy_pred": 135.41315937164472, "activation_energy_ref": 110.08763040372287, "activation_energy_abs_error": 25.325528967921855, "enthalpy_of_reaction_pred": 98.4577303796541, "enthalpy_of_reaction_ref": 54.77419732621638, "enthalpy_of_reaction_abs_error": 43.68353305343771 }, "005817": { "activation_energy_pred": 114.62713806782267, "activation_energy_ref": 115.11723982632975, "activation_energy_abs_error": 0.4901017585070804, "enthalpy_of_reaction_pred": 19.885218647134025, "enthalpy_of_reaction_ref": 20.77503358499962, "enthalpy_of_reaction_abs_error": 0.8898149378655944 }, "000559": { "activation_energy_pred": 113.1971138502704, "activation_energy_ref": 112.15854380861856, "activation_energy_abs_error": 1.0385700416518375, "enthalpy_of_reaction_pred": -3.760851091821678, "enthalpy_of_reaction_ref": -4.183967457880499, "enthalpy_of_reaction_abs_error": 0.42311636605882086 }, "005219": { "activation_energy_pred": 110.78746674355352, "activation_energy_ref": 88.7669844418997, "activation_energy_abs_error": 22.02048230165383, "enthalpy_of_reaction_pred": 20.684681004990125, "enthalpy_of_reaction_ref": 9.08563090368989, "enthalpy_of_reaction_abs_error": 11.599050101300236 }, "002800": { "activation_energy_pred": 108.07379874016624, "activation_energy_ref": 81.82405226727133, "activation_energy_abs_error": 26.249746472894913, "enthalpy_of_reaction_pred": 75.37466230118298, "enthalpy_of_reaction_ref": 51.47342852468137, "enthalpy_of_reaction_abs_error": 23.901233776501613 }, "008506": { "activation_energy_pred": 87.69313863181742, "activation_energy_ref": 79.04400128766429, "activation_energy_abs_error": 8.649137344153132, "enthalpy_of_reaction_pred": 73.84329778474057, "enthalpy_of_reaction_ref": 65.91379674602649, "enthalpy_of_reaction_abs_error": 7.929501038714079 }, "002458": { "activation_energy_pred": 99.16711247182684, "activation_energy_ref": 89.65845404932043, "activation_energy_abs_error": 9.508658422506414, "enthalpy_of_reaction_pred": 24.625692628120305, "enthalpy_of_reaction_ref": 26.579695869324496, "enthalpy_of_reaction_abs_error": 1.954003241204191 }, "011873": { "activation_energy_pred": 96.94888592965435, "activation_energy_ref": 71.94593277515378, "activation_energy_abs_error": 25.002953154500574, "enthalpy_of_reaction_pred": 71.52373094367795, "enthalpy_of_reaction_ref": 68.41308305447455, "enthalpy_of_reaction_abs_error": 3.110647889203392 }, "008162": { "activation_energy_pred": 87.94085936245392, "activation_energy_ref": 60.65408305899473, "activation_energy_abs_error": 27.28677630345919, "enthalpy_of_reaction_pred": 45.220293367427075, "enthalpy_of_reaction_ref": 39.11409920066944, "enthalpy_of_reaction_abs_error": 6.106194166757632 }, "007916": { "activation_energy_pred": 80.62183777659084, "activation_energy_ref": 68.03293644852238, "activation_energy_abs_error": 12.58890132806846, "enthalpy_of_reaction_pred": 15.899166891147615, "enthalpy_of_reaction_ref": 15.61756678999518, "enthalpy_of_reaction_abs_error": 0.28160010115243495 }, "007318": { "activation_energy_pred": 143.02494182094233, "activation_energy_ref": 160.82435047088074, "activation_energy_abs_error": 17.799408649938414, "enthalpy_of_reaction_pred": 149.46568081650184, "enthalpy_of_reaction_ref": 122.52391585527221, "enthalpy_of_reaction_abs_error": 26.941764961229637 }, "009282": { "activation_energy_pred": 95.41752141321194, "activation_energy_ref": 85.85807615355588, "activation_energy_abs_error": 9.559445259656059, "enthalpy_of_reaction_pred": 72.94249512802344, "enthalpy_of_reaction_ref": 60.06260024331277, "enthalpy_of_reaction_abs_error": 12.879894884710666 }, "008350": { "activation_energy_pred": 90.282946269901, "activation_energy_ref": 62.663074082287494, "activation_energy_abs_error": 27.61987218761351, "enthalpy_of_reaction_pred": 55.219202857027994, "enthalpy_of_reaction_ref": 44.50242904457264, "enthalpy_of_reaction_abs_error": 10.716773812455358 }, "000901": { "activation_energy_pred": 116.12472248460108, "activation_energy_ref": 76.25245609194099, "activation_energy_abs_error": 39.872266392660094, "enthalpy_of_reaction_pred": 105.28131050431693, "enthalpy_of_reaction_ref": 70.59246774303028, "enthalpy_of_reaction_abs_error": 34.68884276128665 }, "003919": { "activation_energy_pred": 104.74082891028957, "activation_energy_ref": 108.82034187199315, "activation_energy_abs_error": 4.0795129617035855, "enthalpy_of_reaction_pred": 63.10122610334656, "enthalpy_of_reaction_ref": 62.147830025234725, "enthalpy_of_reaction_abs_error": 0.9533960781118367 }, "010532": { "activation_energy_pred": 115.05501932973857, "activation_energy_ref": 105.48095858618035, "activation_energy_abs_error": 9.57406074355822, "enthalpy_of_reaction_pred": 70.05992662650533, "enthalpy_of_reaction_ref": 39.32779497143929, "enthalpy_of_reaction_abs_error": 30.73213165506604 }, "007585": { "activation_energy_pred": 115.66306112305028, "activation_energy_ref": 129.7119142532174, "activation_energy_abs_error": 14.048853130167117, "enthalpy_of_reaction_pred": 86.36445471318439, "enthalpy_of_reaction_ref": 95.12542638962623, "enthalpy_of_reaction_abs_error": 8.76097167644184 }, "006457": { "activation_energy_pred": 73.03257539367769, "activation_energy_ref": 84.62479681422701, "activation_energy_abs_error": 11.592221420549322, "enthalpy_of_reaction_pred": 27.406920830748277, "enthalpy_of_reaction_ref": 25.946942823793506, "enthalpy_of_reaction_abs_error": 1.4599780069547705 }, "003125": { "activation_energy_pred": 108.17513903905638, "activation_energy_ref": 96.82181962649338, "activation_energy_abs_error": 11.353319412562996, "enthalpy_of_reaction_pred": 65.02669178208453, "enthalpy_of_reaction_ref": 33.25715954322368, "enthalpy_of_reaction_abs_error": 31.769532238860847 }, "001672": { "activation_energy_pred": 90.00144543967326, "activation_energy_ref": 126.5962870324147, "activation_energy_abs_error": 36.59484159274143, "enthalpy_of_reaction_pred": 68.15698101418093, "enthalpy_of_reaction_ref": 68.0134399808303, "enthalpy_of_reaction_abs_error": 0.14354103335062973 }, "004300": { "activation_energy_pred": 89.11190281616291, "activation_energy_ref": 59.363038211740786, "activation_energy_abs_error": 29.748864604422124, "enthalpy_of_reaction_pred": 74.87922083996818, "enthalpy_of_reaction_ref": 44.73606957573793, "enthalpy_of_reaction_abs_error": 30.143151264230255 }, "001440": { "activation_energy_pred": 75.57734289890504, "activation_energy_ref": 70.78410555256414, "activation_energy_abs_error": 4.793237346340902, "enthalpy_of_reaction_pred": 13.624640182912117, "enthalpy_of_reaction_ref": 16.331232096417807, "enthalpy_of_reaction_abs_error": 2.70659191350569 }, "000592": { "activation_energy_pred": 139.80457232319168, "activation_energy_ref": 125.32608535079635, "activation_energy_abs_error": 14.47848697239533, "enthalpy_of_reaction_pred": 35.94202600320568, "enthalpy_of_reaction_ref": 33.516553501511225, "enthalpy_of_reaction_abs_error": 2.4254725016944576 }, "004132": { "activation_energy_pred": 83.52692634452251, "activation_energy_ref": 86.22647741416586, "activation_energy_abs_error": 2.6995510696433485, "enthalpy_of_reaction_pred": 18.646614994155243, "enthalpy_of_reaction_ref": 18.666054703848204, "enthalpy_of_reaction_abs_error": 0.019439709692960605 }, "010700": { "activation_energy_pred": 111.40676857004291, "activation_energy_ref": 94.05317501164973, "activation_energy_abs_error": 17.353593558393186, "enthalpy_of_reaction_pred": 54.99400219286326, "enthalpy_of_reaction_ref": 53.25999681488611, "enthalpy_of_reaction_abs_error": 1.7340053779771551 }, "006665": { "activation_energy_pred": 65.12803208094556, "activation_energy_ref": 116.18852891857387, "activation_energy_abs_error": 51.06049683762831, "enthalpy_of_reaction_pred": 35.896985870349454, "enthalpy_of_reaction_ref": 35.71952683510608, "enthalpy_of_reaction_abs_error": 0.17745903524337336 }, "003317": { "activation_energy_pred": 171.76054657035274, "activation_energy_ref": 130.6269101939688, "activation_energy_abs_error": 41.13363637638395, "enthalpy_of_reaction_pred": 126.11237194098067, "enthalpy_of_reaction_ref": 108.74848952982575, "enthalpy_of_reaction_abs_error": 17.36388241115492 }, "001024": { "activation_energy_pred": 120.18959447307861, "activation_energy_ref": 124.50083135641762, "activation_energy_abs_error": 4.3112368833390065, "enthalpy_of_reaction_pred": 64.35108978956123, "enthalpy_of_reaction_ref": 49.901434769446496, "enthalpy_of_reaction_abs_error": 14.449655020114733 }, "004556": { "activation_energy_pred": 148.41849772806745, "activation_energy_ref": 100.39297961493139, "activation_energy_abs_error": 48.02551811313606, "enthalpy_of_reaction_pred": 67.4363388888305, "enthalpy_of_reaction_ref": 33.16143429419026, "enthalpy_of_reaction_abs_error": 34.27490459464025 }, "005484": { "activation_energy_pred": 110.80998680993798, "activation_energy_ref": 91.70616253116168, "activation_energy_abs_error": 19.1038242787763, "enthalpy_of_reaction_pred": 23.871270403120434, "enthalpy_of_reaction_ref": -10.70662599345087, "enthalpy_of_reaction_abs_error": 34.577896396571305 }, "001818": { "activation_energy_pred": 84.5741094329278, "activation_energy_ref": 62.03096724586794, "activation_energy_abs_error": 22.543142187059857, "enthalpy_of_reaction_pred": 18.39889426351874, "enthalpy_of_reaction_ref": 17.68151013358147, "enthalpy_of_reaction_abs_error": 0.7173841299372725 }, "006201": { "activation_energy_pred": 151.0871255985985, "activation_energy_ref": 138.89684852754, "activation_energy_abs_error": 12.190277071058517, "enthalpy_of_reaction_pred": 111.03518747413182, "enthalpy_of_reaction_ref": 105.92132300711819, "enthalpy_of_reaction_abs_error": 5.113864467013627 }, "010364": { "activation_energy_pred": 142.28177962914924, "activation_energy_ref": 128.49857057549525, "activation_energy_abs_error": 13.78320905365399, "enthalpy_of_reaction_pred": 51.7736326950544, "enthalpy_of_reaction_ref": 50.31210977298906, "enthalpy_of_reaction_abs_error": 1.4615229220653418 }, "009249": { "activation_energy_pred": 102.66898279983434, "activation_energy_ref": 83.37981272954494, "activation_energy_abs_error": 19.2891700702894, "enthalpy_of_reaction_pred": 9.616068360512145, "enthalpy_of_reaction_ref": 7.0983790668833535, "enthalpy_of_reaction_abs_error": 2.5176892936287913 }, "003773": { "activation_energy_pred": 107.26307634910336, "activation_energy_ref": 85.31158783624414, "activation_energy_abs_error": 21.951488512859214, "enthalpy_of_reaction_pred": 83.86472734078416, "enthalpy_of_reaction_ref": 54.57004158163909, "enthalpy_of_reaction_abs_error": 29.294685759145068 }, "006033": { "activation_energy_pred": 110.44966574726277, "activation_energy_ref": 124.58926921270904, "activation_energy_abs_error": 14.139603465446271, "enthalpy_of_reaction_pred": 105.75423189910362, "enthalpy_of_reaction_ref": 97.88718038593652, "enthalpy_of_reaction_abs_error": 7.867051513167098 }, "011084": { "activation_energy_pred": 99.08829223937937, "activation_energy_ref": 87.21013437226065, "activation_energy_abs_error": 11.878157867118716, "enthalpy_of_reaction_pred": 83.25668554750155, "enthalpy_of_reaction_ref": 75.46886941537377, "enthalpy_of_reaction_abs_error": 7.787816132127773 }, "009847": { "activation_energy_pred": 114.64965813423623, "activation_energy_ref": 97.42704458546359, "activation_energy_abs_error": 17.222613548772642, "enthalpy_of_reaction_pred": 94.22395789306029, "enthalpy_of_reaction_ref": 66.60900185396895, "enthalpy_of_reaction_abs_error": 27.61495603909134 }, "008995": { "activation_energy_pred": 51.638512296573026, "activation_energy_ref": 45.315117475925945, "activation_energy_abs_error": 6.323394820647081, "enthalpy_of_reaction_pred": 24.18655133296852, "enthalpy_of_reaction_ref": 27.885598759894492, "enthalpy_of_reaction_abs_error": 3.699047426925972 }, "010156": { "activation_energy_pred": 82.73872401987319, "activation_energy_ref": 74.26653124933364, "activation_energy_abs_error": 8.47219277053955, "enthalpy_of_reaction_pred": 57.448689432407264, "enthalpy_of_reaction_ref": 55.50651045650011, "enthalpy_of_reaction_abs_error": 1.9421789759071544 }, "002493": { "activation_energy_pred": 86.1054739493411, "activation_energy_ref": 84.59789316231036, "activation_energy_abs_error": 1.5075807870307472, "enthalpy_of_reaction_pred": 35.88572583714267, "enthalpy_of_reaction_ref": 35.687999317015056, "enthalpy_of_reaction_abs_error": 0.19772652012761682 }, "003541": { "activation_energy_pred": 100.07917516175075, "activation_energy_ref": 97.33442877131165, "activation_energy_abs_error": 2.7447463904391043, "enthalpy_of_reaction_pred": 97.43306735763326, "enthalpy_of_reaction_ref": 88.92688721598824, "enthalpy_of_reaction_abs_error": 8.506180141645018 }, "001216": { "activation_energy_pred": 99.23467267106753, "activation_energy_ref": 92.8603301224066, "activation_energy_abs_error": 6.374342548660934, "enthalpy_of_reaction_pred": 16.55224881725735, "enthalpy_of_reaction_ref": 16.208171719976235, "enthalpy_of_reaction_abs_error": 0.34407709728111513 }, "004764": { "activation_energy_pred": 92.15211178260506, "activation_energy_ref": 82.78039380174596, "activation_energy_abs_error": 9.371717980859103, "enthalpy_of_reaction_pred": 83.86472734078416, "enthalpy_of_reaction_ref": 72.62224821711425, "enthalpy_of_reaction_abs_error": 11.24247912366991 }, "000102": { "activation_energy_pred": 67.38003872273839, "activation_energy_ref": 61.408779702469474, "activation_energy_abs_error": 5.971259020268917, "enthalpy_of_reaction_pred": 47.86640117151546, "enthalpy_of_reaction_ref": 45.80862234646338, "enthalpy_of_reaction_abs_error": 2.0577788250520825 }, "005470": { "activation_energy_pred": 73.62935715378262, "activation_energy_ref": 64.37480572087225, "activation_energy_abs_error": 9.254551432910375, "enthalpy_of_reaction_pred": 44.691071806591935, "enthalpy_of_reaction_ref": 39.06598020720412, "enthalpy_of_reaction_abs_error": 5.625091599387815 }, "011242": { "activation_energy_pred": 101.92582060804125, "activation_energy_ref": 61.2628039358824, "activation_energy_abs_error": 40.66301667215885, "enthalpy_of_reaction_pred": 19.840178514277795, "enthalpy_of_reaction_ref": 19.81622606384917, "enthalpy_of_reaction_abs_error": 0.023952450428623706 }, "007327": { "activation_energy_pred": 102.30866173715913, "activation_energy_ref": 68.20232314939494, "activation_energy_abs_error": 34.106338587764185, "enthalpy_of_reaction_pred": 66.97467752723605, "enthalpy_of_reaction_ref": 33.81857097655302, "enthalpy_of_reaction_abs_error": 33.156106550683035 }, "010390": { "activation_energy_pred": 155.3208980851923, "activation_energy_ref": 134.7095989442023, "activation_energy_abs_error": 20.611299140990013, "enthalpy_of_reaction_pred": 91.56659005573601, "enthalpy_of_reaction_ref": 76.832846987847, "enthalpy_of_reaction_abs_error": 14.733743067889009 }, "002655": { "activation_energy_pred": 122.67806181224296, "activation_energy_ref": 109.05609503929736, "activation_energy_abs_error": 13.621966772945598, "enthalpy_of_reaction_pred": 70.20630705822259, "enthalpy_of_reaction_ref": 73.28448805728112, "enthalpy_of_reaction_abs_error": 3.0781809990585316 }, "003787": { "activation_energy_pred": 95.72154230988235, "activation_energy_ref": 94.5398094067641, "activation_energy_abs_error": 1.1817329031182453, "enthalpy_of_reaction_pred": -14.412842507532332, "enthalpy_of_reaction_ref": -12.719700534420554, "enthalpy_of_reaction_abs_error": 1.6931419731117785 }, "011070": { "activation_energy_pred": 52.314114289096324, "activation_energy_ref": 45.34784046228742, "activation_energy_abs_error": 6.9662738268089015, "enthalpy_of_reaction_pred": 6.1930182649812195, "enthalpy_of_reaction_ref": 5.127701323479414, "enthalpy_of_reaction_abs_error": 1.0653169415018056 }, "008961": { "activation_energy_pred": 127.46357592608547, "activation_energy_ref": 100.22702237870544, "activation_energy_abs_error": 27.236553547380026, "enthalpy_of_reaction_pred": 65.30819261231227, "enthalpy_of_reaction_ref": 69.50457964531961, "enthalpy_of_reaction_abs_error": 4.1963870330073405 }, "007115": { "activation_energy_pred": 137.8903666776314, "activation_energy_ref": 123.03731120665907, "activation_energy_abs_error": 14.853055470972322, "enthalpy_of_reaction_pred": 82.87384441838367, "enthalpy_of_reaction_ref": 79.5936001065129, "enthalpy_of_reaction_abs_error": 3.2802443118707743 }, "002467": { "activation_energy_pred": 103.40088495839154, "activation_energy_ref": 86.59326076708385, "activation_energy_abs_error": 16.807624191307696, "enthalpy_of_reaction_pred": 79.69851505343104, "enthalpy_of_reaction_ref": 70.39567130376236, "enthalpy_of_reaction_abs_error": 9.302843749668682 }, "007929": { "activation_energy_pred": 91.2062689930608, "activation_energy_ref": 86.13989987241803, "activation_energy_abs_error": 5.066369120642776, "enthalpy_of_reaction_pred": 90.75586766470224, "enthalpy_of_reaction_ref": 69.90454400374438, "enthalpy_of_reaction_abs_error": 20.85132366095786 }, "000330": { "activation_energy_pred": 66.80577702910523, "activation_energy_ref": 52.47011596756056, "activation_energy_abs_error": 14.33566106154467, "enthalpy_of_reaction_pred": 39.17365553419222, "enthalpy_of_reaction_ref": 36.255676055676304, "enthalpy_of_reaction_abs_error": 2.9179794785159174 }, "004790": { "activation_energy_pred": 137.11342438621796, "activation_energy_ref": 130.45319970193668, "activation_energy_abs_error": 6.660224684281275, "enthalpy_of_reaction_pred": 113.91775597564992, "enthalpy_of_reaction_ref": 91.01078968995716, "enthalpy_of_reaction_abs_error": 22.90696628569276 }, "005642": { "activation_energy_pred": 101.22769854907528, "activation_energy_ref": 96.0874151327007, "activation_energy_abs_error": 5.1402834163745865, "enthalpy_of_reaction_pred": 91.85935091917054, "enthalpy_of_reaction_ref": 91.56656627668417, "enthalpy_of_reaction_abs_error": 0.2927846424863674 }, "007571": { "activation_energy_pred": 119.04107108572498, "activation_energy_ref": 130.40959821172873, "activation_energy_abs_error": 11.368527126003755, "enthalpy_of_reaction_pred": 106.09203289536526, "enthalpy_of_reaction_ref": 92.11692632728955, "enthalpy_of_reaction_abs_error": 13.975106568075716 }, "011414": { "activation_energy_pred": 101.81322027594433, "activation_energy_ref": 91.39964782143943, "activation_energy_abs_error": 10.413572454504902, "enthalpy_of_reaction_pred": 32.69913643898326, "enthalpy_of_reaction_ref": 35.935288806271274, "enthalpy_of_reaction_abs_error": 3.236152367288014 }, "008539": { "activation_energy_pred": 54.38596039955155, "activation_energy_ref": 57.75122578156879, "activation_energy_abs_error": 3.365265382017242, "enthalpy_of_reaction_pred": 1.126003320881864, "enthalpy_of_reaction_ref": 3.0227800439461134, "enthalpy_of_reaction_abs_error": 1.8967767230642494 }, "002003": { "activation_energy_pred": 76.87224671794684, "activation_energy_ref": 53.207001319970004, "activation_energy_abs_error": 23.665245397976832, "enthalpy_of_reaction_pred": 25.166174222133122, "enthalpy_of_reaction_ref": 24.78078578595887, "enthalpy_of_reaction_abs_error": 0.385388436174253 }, "001686": { "activation_energy_pred": 109.74028365509002, "activation_energy_ref": 95.47658111774945, "activation_energy_abs_error": 14.263702537340578, "enthalpy_of_reaction_pred": 26.798879037436564, "enthalpy_of_reaction_ref": 26.520104120543692, "enthalpy_of_reaction_abs_error": 0.27877491689287126 }, "000754": { "activation_energy_pred": 102.75906306548859, "activation_energy_ref": 85.20017428620486, "activation_energy_abs_error": 17.558888779283734, "enthalpy_of_reaction_pred": 12.588717127684504, "enthalpy_of_reaction_ref": 11.98294055837323, "enthalpy_of_reaction_abs_error": 0.6057765693112742 }, "005226": { "activation_energy_pred": 72.3457133679185, "activation_energy_ref": 46.06441496530897, "activation_energy_abs_error": 26.281298402609536, "enthalpy_of_reaction_pred": 16.721149315388175, "enthalpy_of_reaction_ref": 16.68794542874093, "enthalpy_of_reaction_abs_error": 0.03320388664724305 }, "005828": { "activation_energy_pred": 78.41487126762513, "activation_energy_ref": 59.912009835010394, "activation_energy_abs_error": 18.502861432614736, "enthalpy_of_reaction_pred": 33.667499294970185, "enthalpy_of_reaction_ref": 31.472792932676384, "enthalpy_of_reaction_abs_error": 2.1947063622938003 }, "000566": { "activation_energy_pred": 98.37891014717752, "activation_energy_ref": 78.49643974090577, "activation_energy_abs_error": 19.88247040627175, "enthalpy_of_reaction_pred": 17.858412669505924, "enthalpy_of_reaction_ref": 22.09944386279676, "enthalpy_of_reaction_abs_error": 4.241031193290837 }, "005014": { "activation_energy_pred": 103.17568429422681, "activation_energy_ref": 90.12022689648438, "activation_energy_abs_error": 13.05545739774243, "enthalpy_of_reaction_pred": 21.01122196801589, "enthalpy_of_reaction_ref": 18.863435605395352, "enthalpy_of_reaction_abs_error": 2.1477863626205362 }, "007743": { "activation_energy_pred": 112.46521169165499, "activation_energy_ref": 115.80470328737283, "activation_energy_abs_error": 3.3394915957178455, "enthalpy_of_reaction_pred": 92.62503317737719, "enthalpy_of_reaction_ref": 98.20487016049447, "enthalpy_of_reaction_abs_error": 5.579836983117275 }, "011626": { "activation_energy_pred": 67.17735812501633, "activation_energy_ref": 52.88306707338779, "activation_energy_abs_error": 14.294291051628534, "enthalpy_of_reaction_pred": 29.028365612844937, "enthalpy_of_reaction_ref": 29.575838827324333, "enthalpy_of_reaction_abs_error": 0.5474732144793961 }, "006691": { "activation_energy_pred": 102.96174366323976, "activation_energy_ref": 72.7203321486304, "activation_energy_abs_error": 30.241411514609354, "enthalpy_of_reaction_pred": 16.056807356042555, "enthalpy_of_reaction_ref": 16.099607000127435, "enthalpy_of_reaction_abs_error": 0.04279964408488013 }, "002231": { "activation_energy_pred": 96.7912454647012, "activation_energy_ref": 120.79695744888159, "activation_energy_abs_error": 24.00571198418038, "enthalpy_of_reaction_pred": 37.56347078527324, "enthalpy_of_reaction_ref": 39.20421024810639, "enthalpy_of_reaction_abs_error": 1.640739462833153 } }, "mae_activation_energy": 17.111934149417806, "rmse_activation_energy": 20.839241436386576, "mae_enthalpy_of_reaction": 9.68734992302825, "rmse_enthalpy_of_reaction": 15.726662800263831 }