colabfit/OMol25_train · Datasets at Hugging Face

PO_1000881818749911369456002

10008818187499113694560027206027470766430630413868620245108430364573394655000736489017808360688890375933223768814931176111444421026608954411120598935217762

2025-06-19T00:41:56

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-64,356.403109

[ [ 1.0171698303916477, -0.7339564709765736, -0.6214426227675158 ], [ -1.6461550419599953, 1.525009279880861, 0.11265890986032005 ], [ 0.14820688199583512, -0.9587403753746132, -1.024321611482592 ], [ 0.33035057992110645, -0.21223501741148001, 0.668307049207633 ], [ 0.3473444418090343, 0.32578651151235666, 0.3045964032615772 ], [ -0.13134625468373873, -0.5979984796278922, 0.48951427028431277 ], [ -0.10974986068087739, 0.9844531058480674, -0.7048498326530804 ], [ -0.20960863533483373, -0.5996329814524303, -0.5386679557292311 ], [ 0.3785460151457936, -0.2926130561688787, 1.4369483729236079 ], [ 0.28445628219871827, 1.4966606028262817, -0.9035099899954117 ], [ -0.6054664035873085, 0.015471100215177457, 2.4532066957540097 ], [ -0.877683976708157, 1.2532093053668545, -2.5696384940988257 ], [ 1.5625107763451436, 0.4933167778794526, 0.34720693920163437 ], [ -0.0632312476419437, -1.8695952363228938, -1.4906602132395605 ], [ 0.03979209244282791, 0.18291050378972454, -0.19137683860376964 ], [ -0.5447870274467971, 1.520606471074507, -0.6465267184707889 ], [ 1.1236457509050086, -1.4730896528692128, 1.1658979778815792 ], [ -0.022314503169779894, 0.13729573642404025, 0.20211016666756568 ], [ -0.4345353388131836, -0.5593793759574652, -0.0812448091202758 ], [ 0.017073617513985197, 0.2395221373130436, -0.21726080456063526 ], [ 0.16076677330475214, -0.6067365800665105, 0.5467559269736245 ], [ 0.37147476101191323, -0.24616998214650093, 0.08528545230811158 ], [ -0.3537408327344192, 0.0854371474060285, 0.7760343257236405 ], [ 0.3386765839140616, 0.7586602490716456, -0.20338569104174506 ], [ -0.8811632966116331, -0.31146433454218175, 0.9137492548386023 ], [ 0.333527846602493, -1.273103731793155, 0.4709465331889466 ], [ 0.03883831594243367, 0.7287715325297733, 0.9599761504909317 ], [ -0.5338158723227076, 0.7654339237032733, -0.662534665066391 ], [ -0.3242830331147652, 1.0713363446248148, 0.23638297438337097 ], [ -0.993914766192716, -1.342750242259106, 0.001941902941604911 ], [ 1.5680551550409063, -1.1845828030237107, -0.09696828884073333 ], [ 0.31796485515342493, -0.0003155772257342797, -0.6111830976298914 ], [ -0.22627828108975612, -0.013585504437036626, -0.38397628827468255 ], [ -0.20252406288557692, 0.5287213338698523, 0.14890272540770352 ], [ -1.3099593156727138, 0.6247007249383687, 0.9491846640692563 ], [ -0.5422595300051657, -3.149052421615413, 0.23847204728098886 ], [ 0.6648560628631237, 1.4844570664423018, -0.6307254371628235 ], [ 0.11097082624187377, -0.3666094621341474, -0.17986832287858462 ], [ 0.5981669897417478, 0.11287570529517353, 0.5495667085828572 ], [ 0.008106894565082635, 0.46322869798347055, -0.14404395713245818 ], [ 0.21791242499480581, 1.1568319074990578, -0.8115927365387748 ], [ 0.5845713551574943, 1.4063863872573201, -0.7451497180084269 ], [ -0.6085587724359288, -2.425414559731551, 0.023813559269601582 ], [ 0.3378970253769699, 1.1905372727045196, -1.5373052731414698 ], [ 1.327199386417871, 0.3276606401695363, -1.8689347712931834 ], [ -0.8963257615801334, -0.6342584931264093, 1.3301801693809048 ], [ -0.708112254277569, -2.298869994828587, 1.207456315484831 ], [ 0.0016846383399512362, 0.03281879734675491, 0.2805980330828524 ], [ -0.7303318837335669, 0.06147595538181015, 0.6627964033878816 ], [ 0.02863602356548104, -0.14470812455099882, 0.02194246451438027 ], [ 0.36318588375139743, -0.12106235548631349, 0.04833314352035547 ], [ 0.3285065845952418, 0.12269886277146805, 0.34293962754206375 ], [ -0.6924785060641843, 0.16812506541713157, -0.45012537826954135 ], [ 0.22163270870466792, 0.6347676744347391, 0.16777395554303776 ], [ -0.18960956500200402, 0.8236256030820815, -0.02272058323359342 ], [ -0.08916463020528327, 0.21754655698745703, -0.688285807823962 ], [ -0.658158030092186, 0.15444113914368376, -0.9396869568555775 ], [ 1.6770403695841483, 0.9968390877260845, 1.2249951484397839 ], [ -0.49266916836651514, -0.7843379096953441, 0.8092966383990507 ], [ 0.30131793795215656, 0.3022363874924596, 0.3741308650433378 ], [ 0.6940945987887039, -0.10566077790584237, 0.09110715021169326 ], [ -0.647908326569376, -0.17763398264143612, -0.32370808298262654 ], [ 1.5765800081673003, 1.839549991008798, 0.7756602301855572 ], [ -2.739113697309485, -0.7184976606354307, -0.8725845531589282 ], [ 0.390365068734138, -0.05130071101214711, -0.08104580572063563 ], [ -0.28733905470187776, -0.46369612457332304, 0.12967750576251846 ], [ -0.5072357029995039, 0.1804372052068066, -0.3541039753722121 ], [ 0.38079552489273377, -0.5997331002170555, -0.37434524364103805 ], [ 0.9960551068912231, -0.8084114589361552, 1.1893659808603327 ], [ 0.439069633845088, -1.8226374788310071, 0.9056882287573643 ], [ -2.1205053560358627, 2.4295471969974116, -0.7761457573430255 ], [ 0.78713856115736, -0.855274548402528, 0.4761317287460823 ], [ -0.8129855032259206, -0.6008648999137169, -0.3214122419532378 ], [ -0.32698618833757753, 1.9382014269495371, -0.649982692755806 ], [ 1.4663180865423358, 0.7206890634465587, -0.42093759592417945 ], [ -0.44246750119429284, -1.5834257251149217, 0.4572238860989797 ], [ 0.1681739163808675, -0.24479778428619145, 0.22563416827738075 ], [ 0.563579684663617, 0.01786320335415953, -0.6306605425141554 ], [ -0.8966047777161664, 0.344147480475952, -0.13231211536989923 ], [ 0.16996468986729352, 0.06047235089840524, -0.040539255077652596 ], [ -0.07579201312600123, 0.3372543523824731, -0.20962956411613953 ], [ 0.1590632116441116, -0.21470492213797, -0.02347977863211728 ], [ -0.1350131108658938, -0.026280481516200306, 0.21532522653328245 ], [ 0.675035472420221, 0.8031730415395809, 1.1381472366231278 ], [ -0.2545318787422853, -0.4745041174785345, -0.6007508457689101 ], [ 0.08099422938734388, -0.5889509211895234, -0.13606500067029667 ], [ 0.5448524363161361, -0.1465200839290661, -0.4464375933060805 ], [ -0.14116550408293435, 0.2034258002540756, 0.21595720373782448 ], [ -0.10407245309755159, -0.1298825255440082, 0.35954550993379397 ], [ -0.31286635720140377, -1.4422363097707904, -0.29257063296352903 ], [ -0.7027930013915284, 1.4429274223524864, -0.022198083609887044 ], [ 0.09887275651749637, 0.5691106421998692, -0.32060332141583747 ], [ 0.7184897416370989, -0.4930747856317248, -0.5035347539868679 ], [ -0.0690069742175465, 0.4998875924564083, -0.5213382563211353 ], [ 0.5734161090332208, -0.21078085277622832, 0.9394345259282303 ], [ -1.2558513711739634, -0.7469025420093401, 0.8052314668852127 ], [ -1.4322350776761614, 1.9824460533375954, 2.015487971033456 ], [ 0.47749636756252956, -0.6821730610206481, 0.40992334910786815 ], [ -0.1070552929432691, 0.22187974031497057, 0.26888778858847145 ], [ 0.6020633426093276, -0.19786064704320835, -0.13283713467489303 ], [ -0.23504173260745, 0.3110018958928371, -0.4696493087024551 ], [ 0.05789302001314672, 0.13279975083211823, -0.15867188971355306 ], [ 2.6784644030782214, -0.04349000755350564, -3.4728687994713323 ], [ -1.5726638578038905, -0.2982778139237002, 0.8515581213476977 ], [ -0.30888099273569025, 0.35256229037877246, 0.223530388668575 ], [ 1.1904872390332406, -0.7801319959838796, -0.15513502851700267 ], [ -0.07300730250478335, -0.07326379577543066, 0.16411537831368425 ] ]

null

4.385987

1.216095

null

CO_1829574433731552724397416

1829574433731552724397416371557767411138478370771842967881127554440433551487360135963287283797019318590718734747335822061383160178225024121039085590729612

8121028969288310781500260216469388126972858876044188756860588663419592012793459926518663370599860727720132102620034713484264628474572724803444297216207696

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -4.79686, 6.46971, -4.65956 ], [ -3.95132, 5.78607, -3.51927 ], [ -3.53839, 6.50122, -2.59519 ], [ -5.51397, 7.23262, -4.35652 ], [ -4.10848, 6.95534, -5.35123 ], [ -5.31468, 5.81843, -5.36368 ], [ -3.86327, 4.43136, -3.49525 ], [ -3.24376, 3.55116, -2.52871 ], [ -3.89335, 3.54208, -1.11211 ], [ -4.15943, 2.44781, -0.55483 ], [ -1.68282, 3.55465, -2.62643 ], [ -1.05981, 2.58591, -1.51205 ], [ -1.49834, 1.16652, -1.8838 ], [ -1.3831, 0.20536, -0.71437 ], [ -2.07611, 0.67107, 0.49088 ], [ -4.14171, 3.80251, -4.23492 ], [ -3.75437, 2.71891, -3.01321 ], [ -1.36979, 4.57774, -2.41807 ], [ -1.27471, 3.37663, -3.62134 ], [ -1.36328, 2.87602, -0.50614 ], [ 0.00392, 2.78375, -1.64414 ], [ -0.83083, 0.82128, -2.67332 ], [ -2.45284, 1.12121, -2.40819 ], [ -0.38986, -0.0989, -0.3842 ], [ -1.70527, -0.73365, -1.16445 ], [ -2.27622, 0.01642, 1.2335 ], [ -1.39363, 1.32175, 0.85272 ], [ -2.96499, 1.12263, 0.32934 ], [ -3.62877, 5.4614, -1.16297 ], [ -4.0422, 4.7683, -0.55568 ], [ -4.78456, 5.06515, 0.71302 ], [ -5.56031, 5.83078, 0.70098 ], [ -5.19602, 4.12841, 1.08895 ], [ -4.00815, 5.28776, 1.44494 ], [ 4.20539, -3.48769, -5.53375 ], [ 3.5397, -3.40653, -4.12812 ], [ 3.01641, -4.41873, -3.62969 ], [ 5.07339, -2.83253, -5.60752 ], [ 4.31281, -4.52619, -5.84695 ], [ 3.43613, -3.14424, -6.22539 ], [ 3.4887, -2.23104, -3.46074 ], [ 2.9587, -2.0333, -2.10574 ], [ 1.39293, -2.02288, -2.03973 ], [ 0.82906, -2.35756, -0.97919 ], [ 3.51865, -0.6494, -1.60676 ], [ 5.08708, -0.64805, -1.5386 ], [ 3.17136, 0.57084, -2.56787 ], [ 3.94402, -1.45822, -3.92499 ], [ 3.41244, -2.8634, -1.56431 ], [ 3.11448, -0.44418, -0.61548 ], [ 5.33957, 0.22739, -0.9403 ], [ 5.37362, -1.55847, -1.01218 ], [ 5.71575, -0.63793, -2.42898 ], [ 3.71281, 0.4389, -3.50463 ], [ 2.11443, 0.44257, -2.80144 ], [ 3.40874, 1.45504, -1.9763 ], [ 1.62652, -1.8578, -3.88909 ], [ 0.82132, -1.87267, -3.27956 ], [ -0.50026, -2.22207, -3.74014 ], [ -1.3042, -1.53263, -3.48236 ], [ -0.60312, -2.34437, -4.81836 ], [ -0.6872, -3.16541, -3.22704 ], [ 2.81232, 2.84184, 1.25035 ], [ 1.69426, 2.03875, 1.72903 ], [ 0.53959, 2.19386, 1.30438 ], [ 3.09631, 2.81091, 0.19845 ], [ 2.58372, 3.88517, 1.46784 ], [ 3.67282, 2.75003, 1.91307 ], [ 1.96215, 1.11612, 2.65183 ], [ 1.07348, 0.13354, 3.24553 ], [ -0.19269, 0.69061, 3.83517 ], [ -1.27127, 0.62467, 3.23235 ], [ 1.75869, -0.74912, 4.39149 ], [ 3.16283, -1.28346, 4.26003 ], [ 4.02497, -0.48442, 3.96734 ], [ 3.37042, -2.55564, 4.53175 ], [ 2.93214, 1.00061, 2.90849 ], [ 0.62988, -0.57012, 2.54114 ], [ 1.18107, -1.66133, 4.5409 ], [ 1.72064, -0.22081, 5.34414 ], [ 4.2896, -2.96135, 4.63466 ], [ 2.56797, -3.16182, 4.62517 ], [ 0.87609, 1.65685, 5.20093 ], [ -0.07703, 1.46693, 4.92601 ], [ -1.10036, 2.4249, 5.40465 ], [ -1.64444, 2.11767, 6.29779 ], [ -0.71372, 3.40612, 5.68002 ], [ -1.79873, 2.51455, 4.57258 ], [ -3.31343, -2.4066, 4.27662 ], [ -2.48453, -2.37652, 2.9859 ], [ -2.79815, -1.77653, 1.96609 ], [ -4.37821, -2.44607, 4.04686 ], [ -3.21464, -3.26126, 4.94587 ], [ -3.09688, -1.59314, 4.96908 ], [ -1.4533, -3.22642, 2.86814 ], [ -0.59235, -3.26883, 1.70452 ], [ 0.68475, -3.99887, 2.13982 ], [ 0.86658, -4.24315, 3.32818 ], [ -1.12528, -3.82009, 3.61652 ], [ -0.55552, -2.26786, 1.27462 ], [ -1.03359, -3.95681, 0.98336 ], [ 1.14336, -3.78884, 0.28572 ], [ 1.45157, -4.22269, 1.14413 ], [ 2.6257, -5.1077, 0.99707 ], [ 3.59928, -4.75627, 1.33874 ], [ 2.22998, -5.91343, 1.61537 ], [ 2.69547, -5.39586, -0.05183 ] ]

[ false, false, false ]

C29H59N10O9

A59B29C10D9

[ "C", "H", "N", "O" ]

[ 0.27102803738317754, 0.5514018691588785, 0.09345794392523364, 0.08411214953271028 ]

[ 6, 6, 8, 1, 1, 1, 7, 6, 6, 8, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 6, 1, 1, 1, 6, 6, 8, 1, 1, 1, 7, 6, 6, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 6, 1, 1, 1, 6, 6, 8, 1, 1, 1, 7, 6, 6, 8, 6, 6, 8, 7, 1, 1, 1, 1, 1, 1, 1, 7, 6, 1, 1, 1, 6, 6, 8, 1, 1, 1, 7, 6, 6, 8, 1, 1, 1, 1, 7, 6, 1, 1, 1 ]

107

4

0

[ 0, 0, 0 ]

[ "OMol25_train_data0002_82342" ]

null

data/MD/4581/MD_8918659695819176526344581.json

null

{"basis_set": "def2-TZVPD", "charge": 1, "composition": "C29H59N10O9", "data_id": "biomolecules", "homo_energy": [-11.54023996739005], "homo_lumo_gap": [9.929788508309924], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [186.999956978001, 186.999956978001, 373.999913956001], "lowdin_charges": [0.012935, -0.444275, 0.018264, 0.083469, 0.076448, 0.066623, 0.083685, -0.226096, -0.39474, -0.00187, -0.08929, -0.15759, -0.181549, -0.162636, 0.209347, 0.146478, 0.13686, 0.111157, 0.11791, 0.096022, 0.108133, 0.106615, 0.110497, 0.113907, 0.119748, 0.092326, 0.095206, 0.121446, 0.076059, 0.065021, -0.01586, 0.085966, 0.077191, 0.079579, 0.020825, -0.490237, 0.035418, 0.078275, 0.088329, 0.078642, 0.055087, -0.166982, -0.377009, 0.015055, -0.31362, -0.065079, -0.039634, 0.124049, 0.15061, 0.128117, 0.077361, 0.076731, 0.078571, 0.070233, 0.056854, 0.072429, 0.105147, 0.039877, -0.042286, 0.067237, 0.09442, 0.097596, 0.015069, -0.520696, 0.032993, 0.086021, 0.100014, 0.09078, 0.140036, -0.158976, -0.452875, 0.03709, -0.016125, -0.567618, 0.041629, 0.204885, 0.116849, 0.141155, 0.111934, 0.122566, 0.131652, 0.09, 0.132666, 0.043685, -0.031337, 0.082298, 0.085429, 0.080561, 0.017659, -0.507797, 0.003064, 0.084797, 0.075363, 0.078049, 0.069802, -0.075844, -0.520517, 0.026092, 0.128727, 0.106314, 0.141089, 0.088779, 0.036103, -0.007338, 0.082256, 0.09209, 0.088618], "mulliken_charges": [-1.12554, 0.823805, -0.704126, 0.309704, 0.321809, 0.332492, -0.222443, -0.035063, 0.356408, -0.814182, -1.397481, -0.584729, -0.617448, -0.916881, 0.601413, 0.276866, 0.358665, 0.461605, 0.418779, 0.421655, 0.405813, 0.495249, 0.413565, 0.058333, 0.450998, 0.285487, 0.131999, 0.401117, 0.172213, 0.028158, -0.943353, 0.313127, 0.334241, 0.330122, -1.149949, 0.69094, -0.625971, 0.34291, 0.344896, 0.306951, -0.345758, 0.312792, -0.498736, -0.690404, 0.024831, -1.568727, -1.27945, 0.042059, 0.808867, 0.377024, 0.449659, 0.450856, 0.287087, 0.398556, 0.227625, 0.427955, 0.322514, 0.238879, -0.882694, 0.161259, 0.387073, 0.345662, -1.338548, 0.731492, -0.569157, 0.16379, 0.380081, 0.413942, 0.03926, 1.154041, -0.284051, -0.619554, -0.451517, 0.352136, -0.714379, -0.256377, 0.379187, -0.950997, 0.475058, 0.361314, 0.277483, 0.168955, 0.311008, -0.122502, -0.948866, 0.30436, 0.330514, 0.302771, -1.32434, 0.8266, -0.763136, 0.340784, 0.407138, 0.266053, -0.112982, -0.408807, 0.587002, -0.811735, 0.216417, -0.218595, 0.777121, 0.170111, 0.130272, -1.082632, 0.264641, 0.436251, 0.361308], "n_basis": 2334, "n_scf_steps": 14, "nl_energy": 37.84774537897494, "num_atoms": 107, "num_ecp_electrons": 0, "num_electrons": 374, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "protein_interface/4zp1_ifaceB505_frame9_1_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "8918659695819176526344581237534120346374163992033735731712825279905150320827784719400660348483204031220555044280269778310279318886064421148120643618881646", "id": "MD_8918659695819176526344581"}

PO_1000865919053004817987620

10008659190530048179876207410428588551176421617119801760631156968921188354152725995897650407942269716084231614664552424947294898778392181503296969691666448

2025-06-19T00:41:59

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-120,329.291606

[ [ 0.21862945429831548, 0.11118890722840448, -0.26907784454843786 ], [ 0.18544653729449287, 0.8291250903132743, 0.5861400881582236 ], [ -0.9220203400639048, -1.1589208775525415, -0.7755883421357648 ], [ 0.03122347913733985, -0.7716697749352017, 0.8476044328753118 ], [ 0.3383875918970131, -0.1391782983002227, -0.0325347418481471 ], [ -0.2516800623235143, 1.350423186000012, -0.8720192189533355 ], [ -0.3201357919818508, -0.08436072927562346, 0.01825102858415593 ], [ 0.01435642406685711, -0.21302095228489093, -0.06470459270822017 ], [ 0.5496743349692775, -0.5107373915021644, -0.34393551871540506 ], [ 0.5116829404718242, 0.4105149085676771, 0.21987988470375466 ], [ -0.1056254509457512, -0.3083558705865623, -0.3051902252923381 ], [ -0.014703985818321668, -0.572462538221095, 0.2878310096177324 ], [ -0.4816181547722341, 0.14616902547703942, 0.34282876156541664 ], [ 0.6378651854900684, 1.1977048403700605, -0.29536984460766647 ], [ 0.8587843101697218, 0.5073193667026601, -0.8642118579290549 ], [ -1.1269965156407586, -0.25676683604423883, 0.7512026609477145 ], [ 0.7235674136519483, -0.20895758054340113, -0.4789494523343723 ], [ 1.219070554979954, 0.3724914781224263, -1.1764235607943296 ], [ -0.4428643252860301, -0.5673848147841785, 0.7983576220668929 ], [ 0.16067097399376257, 1.2773449210426437, 0.8434294238261688 ], [ 0.021934905470517966, -0.20638514021513277, -0.7147304800003822 ], [ -0.1298840167839538, -0.07195680109619192, 0.6030212328750891 ], [ -0.8616983472896722, -0.1330884343167642, 0.2867153564501373 ], [ -0.5956582099325374, -0.7624760749821617, -0.2425873038881729 ], [ -0.21940438484936903, -0.25389403942209493, 0.3435362263644475 ], [ -0.1241824408290955, -0.13893131811198717, -0.17588516956175598 ], [ 0.05123823320063218, 0.038439332123878636, 0.5617012879748688 ], [ -0.4359210606771379, -0.24031408856830405, -0.07168164161519076 ], [ -0.08527583638156566, -0.20746202114414158, 0.04893766134107116 ], [ 0.3916050604599579, 0.32551248331683147, -0.16237299299239039 ], [ 0.291667558621286, 0.12128038505077711, -0.178884207358607 ], [ -0.2962336324906523, -2.086575842039953, -0.19531052389205722 ], [ 0.45422176297810324, 0.1694816309690455, -0.001256446787288804 ], [ -0.31956259019999317, -0.1030925541870754, 0.11616743749790354 ], [ -0.07740754020778286, 1.5650766860708913, 0.46512930900520183 ], [ 0.6376729698032841, -0.007100461867987748, 0.0399795772994398 ], [ -0.4327258991164038, 0.16055362883666208, -0.5406518704996489 ], [ 1.258959783707516, -0.054653429786446446, 0.09930238788803733 ], [ -0.8681619982788115, 0.41257045427755196, 0.44640231776805644 ], [ -0.06671843512168465, 0.14552558115153622, -0.11652353531250513 ], [ -0.36974883075208836, 0.02237055322290852, -0.9148395055050548 ], [ 0.04766861614734519, -0.23690094886517343, 0.43292320558783 ], [ -0.2651803089733149, 0.1277152396823457, -0.14689263680513664 ], [ -0.6296679423531079, -0.8904652400158986, -0.06972935141603358 ], [ 0.3667131290214018, 0.35706264684639716, 0.7240302122557627 ], [ -0.13755644630418898, 0.46702693754704183, -0.2279312434363796 ], [ -0.29731514140569937, -0.5285759636861875, 0.46978737695259304 ], [ -0.5446039134658879, 1.4833403334112978, -1.1058954704101798 ], [ 0.10215497563781466, 0.11416557642607113, -0.4108170132118336 ], [ 0.5595551880048477, -1.031406903840788, 1.2317936599298163 ], [ -0.4457978513694078, 1.0589544250900977, -1.0444725311795398 ], [ 1.2169909951647477, -0.6212805404120466, 0.3625608485259126 ], [ 1.0296135078289403, -0.703866951262713, 0.1787908248847707 ], [ 0.10766592998996856, 0.2884318250496175, -0.33465748657233674 ], [ 2.182519186239439, 0.04329892315219742, -0.03346681823622915 ], [ -1.1926882577709146, 0.20819082610101497, 0.10814559503178857 ], [ 0.49470723057357924, 0.6674484035313561, -0.5101093223747213 ], [ -1.025269165912868, -0.026823549966742872, 0.23769382571764153 ], [ 0.13182262871326492, 0.03611253501010147, -0.2513605770206811 ], [ -0.06984206858709589, -0.07566993713872842, 0.16770911231643662 ], [ -0.6650489470367801, 0.16987660386636752, -0.0018593705239246894 ], [ -0.5603484248117854, -0.6868541660540959, 0.6724454971670748 ], [ -0.2754049185273848, -0.01746123705571324, -0.20669423826041367 ], [ 0.22805265093678026, -0.2073675073848293, 0.20137534532884271 ], [ -0.046673239194674754, -0.042653061989540976, 0.132546137197228 ], [ 0.008413010130472265, 0.7505200330070884, -0.42502307915451815 ], [ 0.716868455283803, -0.3152642196119, 0.60586333052318 ], [ -1.4044111113941733, 1.0934882512184543, -0.08529193148856498 ], [ 0.005351340255905049, 0.8940640133812257, -0.818235336321389 ], [ -0.29070951408932333, -0.7394110667431963, 1.0219665836539822 ], [ 0.44073786854563746, -2.6137276715780695, -1.0028118122407108 ], [ 0.2557160775253119, -0.23766256110085052, 0.8898365538236503 ], [ 0.03430381522226091, -0.4634089837506898, -0.27359727860295313 ], [ 0.4876158704114665, -0.06746343802969154, 0.3121153379115473 ], [ -0.07316815073064237, 0.3792348137344706, -0.07301871820367743 ], [ 0.22288200782463113, -0.09134641708986527, -0.48136762646136927 ], [ -0.2887951219536118, 0.9871699907627932, 0.35268657751493016 ], [ 0.11615072532609916, 0.2773235786946648, 0.012312088367607962 ], [ 0.7855851519326238, 0.31782102763177283, 0.08112504712602206 ], [ 0.3893951971267445, -1.0912861526173716, -0.6316609074073335 ], [ -0.3072254078636451, 0.050866245967299634, 0.11245317016989104 ], [ -1.2682346276824248, -0.26853307916968133, 1.0411364217329107 ], [ 1.0486643552446215, 0.3153590419036148, 0.3358200880871854 ], [ 0.11162661186347865, -0.580961783158078, 0.18706401841482392 ], [ 1.1034635151692025, -0.2774775363635337, 0.08785928103219141 ], [ 0.06458837883659567, 0.45637243951209555, -0.24409967830337106 ], [ 0.04212793984041299, 0.3696924721665572, -0.5417696833940618 ], [ -0.45038901920751434, -0.8451792653471906, 1.38333701132675 ], [ 0.8821509602542399, 0.9234966161880054, 0.46177083095938837 ], [ -0.6613192016665733, 0.05790458997824209, -0.44351358030511445 ], [ -0.4675150872299318, -0.05367023986367646, -0.3250151805059995 ], [ -0.3357094277988067, 0.1724629795748174, 0.666500951945214 ], [ 0.24730049629148515, -0.021946835390082957, -0.12474818641122497 ], [ -0.12663928435054447, 0.25768451425353556, 0.1916158483716062 ], [ 0.14955655699075898, 0.342982976344621, -0.09793337819588747 ], [ -0.8831304477881795, -0.26877044343137096, 0.4168983411321551 ], [ 0.43581358855691876, 0.382496618294154, -0.035935488833108944 ], [ -0.4240109900300433, 0.37732484389652887, -0.32118099691753194 ], [ -0.1846069692051066, -0.06352862145592796, -0.08248757763771854 ], [ -0.24156616447989018, -0.13967616675379277, 0.289049866873978 ], [ -0.008470088624942699, -0.34512501397134204, -0.0005145806253744398 ], [ 0.5158663827399702, 0.29167696885956357, -0.6077067087842395 ], [ 0.06083060843982462, 0.15258325985970467, -0.21923906290367315 ], [ -0.2856049997554525, 0.17144358851681574, -0.132655820466332 ], [ -0.18269833634090923, -0.11869529489400447, -0.6613552485356038 ], [ 0.10003849477843758, -0.08089267080484018, -0.2468652084935642 ], [ -0.6613422387526298, -0.3955862083161699, -0.0629886897514779 ] ]

null

2.833982

0.847091

null

CO_1517353706308289247176235

151735370630828924717623522229994623810025867130334898848199875589584463110217952058387281103764390360355578050966247986749561261789472596052190943072099

4756492749923187356636482810290424542259471013713806103119839943001771488852461925196445170154518149361307999638366057387955995021526484335418666279005464

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 15.788844, 16.369488, 14.67159 ], [ 13.624526, 18.069385, 16.076061 ], [ 14.141116, 19.486345, 16.150435 ], [ 15.681654, 19.432246, 16.171621 ], [ 16.270967, 20.471389, 15.879761 ], [ 16.174565, 18.280913, 16.525033 ], [ 12.696475, 18.094867, 15.683541 ], [ 13.546511, 17.712614, 17.021708 ], [ 13.689954, 20.109368, 16.959299 ], [ 13.768789, 19.900125, 15.202583 ], [ 11.502203, 11.890773, 18.681496 ], [ 12.408776, 13.045748, 17.662135 ], [ 12.439593, 12.977882, 16.279827 ], [ 13.262574, 13.817636, 15.603466 ], [ 14.054724, 14.683179, 16.240409 ], [ 14.046431, 14.781955, 17.548777 ], [ 13.155209, 14.016284, 18.313159 ], [ 11.498928, 10.2988, 17.843647 ], [ 10.767361, 9.297581, 18.422787 ], [ 10.675106, 8.022443, 17.83635 ], [ 11.280684, 7.72021, 16.717672 ], [ 12.02002, 8.677844, 16.137405 ], [ 12.219782, 9.94432, 16.674636 ], [ 11.793679, 12.379959, 15.696856 ], [ 13.312601, 13.859934, 14.518657 ], [ 14.722554, 15.496341, 18.023078 ], [ 13.14034, 14.08831, 19.377376 ], [ 10.343976, 9.510402, 19.397219 ], [ 10.091704, 7.259932, 18.328037 ], [ 12.450071, 8.354957, 15.203716 ], [ 12.844913, 10.646159, 16.167298 ], [ 12.549723, 15.531744, 10.577037 ], [ 12.030378, 14.992655, 11.833544 ], [ 11.681595, 14.563662, 12.837608 ], [ 12.766326, 14.601198, 9.953727 ], [ 13.425132, 16.119444, 10.763917 ], [ 11.801071, 16.174921, 10.15858 ], [ 15.023159, 13.534877, 11.100872 ], [ 15.793704, 13.085875, 12.257928 ], [ 16.115883, 11.691752, 12.139634 ], [ 17.002836, 13.846663, 12.52694 ], [ 14.923462, 13.329908, 13.400002 ], [ 7.892445, 21.169511, 10.691833 ], [ 8.386275, 22.128143, 9.718585 ], [ 7.769087, 22.019682, 8.394011 ], [ 8.590192, 23.457951, 10.252791 ], [ 10.077893, 21.579429, 9.457528 ], [ 10.749934, 22.159028, 8.503786 ], [ 11.974979, 21.78464, 8.263984 ], [ 12.566333, 20.790296, 8.975892 ], [ 11.838557, 20.27677, 10.071701 ], [ 10.563526, 20.660048, 10.276687 ], [ 12.439407, 19.369217, 11.056213 ], [ 11.625786, 18.66103, 11.939005 ], [ 12.176621, 17.805629, 12.841518 ], [ 13.526696, 17.575219, 12.932895 ], [ 14.300273, 18.255425, 12.108752 ], [ 13.827804, 19.164634, 11.148212 ], [ 12.50172, 22.309218, 7.481513 ], [ 13.571874, 20.473892, 8.724851 ], [ 10.571019, 18.794959, 11.891161 ], [ 11.570508, 17.287194, 13.529496 ], [ 15.384644, 18.112231, 12.219102 ], [ 14.4806, 19.735461, 10.500406 ], [ 21.638597, 11.887406, 18.421153 ], [ 20.6342, 12.641159, 17.871124 ], [ 20.115845, 12.277824, 16.637552 ], [ 19.13896, 13.047782, 16.099315 ], [ 18.628536, 14.205775, 16.775298 ], [ 17.533217, 14.936937, 16.14232 ], [ 19.258256, 14.656503, 17.959316 ], [ 20.240834, 13.813844, 18.483033 ], [ 20.516588, 11.414752, 16.147819 ], [ 18.608387, 12.793628, 15.171066 ], [ 16.882108, 14.14272, 15.715063 ], [ 16.950218, 15.446928, 16.9569 ], [ 18.867637, 15.443523, 18.541724 ], [ 20.665664, 13.987133, 19.465767 ], [ 21.831258, 16.459887, 13.035902 ], [ 20.378409, 16.368217, 12.987005 ], [ 19.963907, 14.945027, 12.911224 ], [ 19.319488, 17.578496, 12.611856 ], [ 17.904092, 17.066458, 12.43669 ], [ 19.681304, 18.528552, 11.270783 ], [ 18.554091, 19.002468, 10.461581 ], [ 20.934508, 19.240007, 11.129086 ], [ 19.560046, 18.584703, 13.913766 ], [ 18.934316, 19.916434, 13.753084 ], [ 19.550737, 18.147851, 15.328488 ], [ 22.278293, 15.763859, 13.779964 ], [ 22.208967, 17.433656, 13.386812 ], [ 22.301947, 16.228489, 12.043169 ], [ 19.952259, 14.530682, 13.925947 ], [ 20.649142, 14.366926, 12.268634 ], [ 18.949433, 14.808693, 12.539047 ], [ 17.757984, 18.312732, 10.599817 ], [ 18.753198, 18.945158, 9.390142 ], [ 18.316002, 20.003602, 10.801607 ], [ 21.634801, 19.00761, 11.933442 ], [ 20.804764, 20.335924, 11.11415 ], [ 21.421495, 19.038687, 10.169342 ], [ 19.368344, 20.522627, 12.991072 ], [ 19.001384, 20.417006, 14.721771 ], [ 17.867656, 19.802517, 13.577717 ], [ 19.853022, 17.122499, 15.540822 ], [ 18.587984, 18.337038, 15.824417 ], [ 20.327751, 18.789731, 15.81905 ] ]

[ false, false, false ]

C36H45BaClFN10O10PS2

BaC36ClFH45N10O10PS2

A45B36C10D10E2FGHI

[ "Ba", "C", "Cl", "F", "H", "N", "O", "P", "S" ]

[ 0.009345794392523364, 0.3364485981308411, 0.009345794392523364, 0.009345794392523364, 0.4205607476635514, 0.09345794392523364, 0.09345794392523364, 0.009345794392523364, 0.018691588785046728 ]

[ 56, 7, 6, 6, 8, 8, 1, 1, 1, 1, 16, 6, 6, 6, 7, 6, 6, 6, 6, 6, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 7, 1, 1, 1, 8, 17, 8, 8, 8, 8, 16, 8, 8, 6, 7, 6, 6, 6, 7, 6, 6, 6, 7, 6, 6, 1, 1, 1, 1, 1, 1, 9, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 7, 6, 15, 8, 7, 6, 6, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

107

9

0

[ 0, 0, 0 ]

[ "OMol25_train_data0002_86009" ]

null

data/MD/4191/MD_1237925650439682677424191.json

null

{"basis_set": "def2-TZVPD", "charge": -2, "composition": "Ba1C36Cl1F1H45N10O10P1S2", "data_id": "metal_complexes", "homo_energy": [-2.283906051797192, -2.283906051797192], "homo_lumo_gap": [5.376398439308455, 5.376398439308455], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [248.000047247361, 248.000047246045, 496.000094493406], "lowdin_charges": [1.764042, -0.067106, -0.16682, -0.71556, -0.015182, -0.283746, 0.044613, 0.054304, 0.116512, 0.103665, 1.015881, -0.495411, -0.083944, -0.13423, -0.034005, -0.137218, -0.0789, -0.49031, -0.123881, -0.163543, 0.038532, -0.126961, -0.048754, 0.10679, 0.055457, 0.116372, 0.09117, 0.092316, 0.097524, 0.105685, 0.086693, -0.053513, -0.276728, 0.164494, 0.112646, 0.055535, 0.072342, -0.366005, 0.668669, -0.339492, -0.392265, -0.438712, -0.37994, 0.394763, -0.378453, -0.362191, -0.376688, 0.118247, -0.142456, -0.007129, -0.197958, 0.178065, -0.136772, 2.7e-05, -0.142609, -0.005206, -0.176296, 0.017267, 0.106119, 0.098636, 0.116775, 0.092152, 0.076983, 0.101307, -0.00807, -0.312843, -0.051821, -0.077835, -0.351001, -0.352923, -0.055671, -0.057672, 0.1026, 0.116215, -0.014171, -0.010845, 0.087422, 0.100266, -0.138642, -0.287369, -0.077221, 0.550163, -0.385236, -0.299704, -0.101963, -0.132563, -0.285265, -0.093972, -0.086444, 0.089543, 0.066173, 0.087723, 0.075016, 0.085295, 0.038668, 0.047296, 0.082267, 0.077295, 0.06119, 0.077112, 0.075755, 0.050654, 0.085334, 0.075403, 0.070977, 0.064445, 0.088819], "lowdin_spins": [1e-06, 0.0, 0.0, -0.0, -0.0, 0.0, -0.0, -0.0, -0.0, -0.0, -2.7e-05, -3.6e-05, 3.4e-05, -3.6e-05, 4.1e-05, -3.7e-05, 4.1e-05, -6.1e-05, 7.3e-05, -7e-05, 7.4e-05, -7.4e-05, 7.9e-05, 2e-06, -1e-06, -1e-06, 2e-06, 4e-06, -3e-06, -3e-06, 4e-06, 0.0, -0.0, -0.0, -0.0, -0.0, 0.0, -0.0, -0.0, 0.0, 0.0, -0.0, 0.0, -0.0, 0.0, 0.0, 0.0, -0.0, 0.0, -0.0, 0.0, -0.0, -1e-06, 1e-06, -1e-06, 1e-06, -1e-06, 1e-06, 0.0, -0.0, 0.0, -0.0, -0.0, 0.0, -3e-06, -1.2e-05, 8e-06, -1e-05, 8e-06, 8e-06, -1.1e-05, 9e-06, 1e-06, -0.0, 1e-06, 1e-06, -1e-06, 1e-06, 0.0, -0.0, -0.0, 0.0, -0.0, 0.0, -0.0, -0.0, 0.0, -0.0, 0.0, -0.0, -0.0, 0.0, -0.0, -0.0, 0.0, 0.0, -0.0, -0.0, -0.0, -0.0, 0.0, 0.0, -0.0, 0.0, -0.0, 0.0, 0.0], "mulliken_charges": [1.539125, -0.145699, -0.559746, 0.611591, -0.711045, -0.679186, 0.147343, 0.17532, 0.316173, 0.136049, -0.360293, 0.818509, -1.438588, -0.452651, 0.586004, -0.535701, -1.169809, 0.605497, -0.434318, -0.300747, -0.611328, -0.446114, -0.510471, 0.961663, 0.585762, 0.515925, 0.442528, 0.319609, 0.35273, 0.408378, 0.846153, -0.689922, 0.589945, -0.57117, 0.333131, -0.016599, 0.461062, -0.68391, 1.660985, -0.699156, -0.663121, -0.711508, -0.680606, 1.191136, -0.699138, -0.688343, 0.113323, -0.476012, -0.348702, -0.59704, 0.062281, -0.299446, 1.205777, -0.239829, -1.839767, 1.062631, -0.036744, -0.992492, 0.416556, 0.377759, 0.701102, 0.541914, -0.00684, 0.3005, -0.371402, 0.262721, -0.492011, -0.702074, 0.138157, -1.172703, -0.770584, -0.413, 0.455382, 0.294933, 0.673697, 0.098202, 0.479146, 0.35229, -1.129189, 0.807904, -0.931014, 0.276556, -0.935297, 0.185578, -1.04865, -1.031324, 0.374254, -0.976379, -0.862024, 0.350869, 0.349405, 0.26415, 0.285538, 0.33117, 0.177326, 0.172692, 0.391544, 0.338882, 0.248035, 0.389766, 0.31043, 0.236058, 0.487064, 0.173214, 0.229895, 0.279416, 0.330959], "mulliken_spins": [0.00017, -1.9e-05, 1e-06, 9e-06, -2e-06, -4e-06, 3e-06, 3e-06, -1e-06, 1e-06, -2e-06, -2.6e-05, -6e-06, -0.000101, -8.2e-05, -0.000128, 6.8e-05, -4.6e-05, 8e-05, -0.000107, 0.000128, -8.9e-05, 3.9e-05, 2.1e-05, -4e-06, 3.1e-05, 8e-06, -5e-06, 7e-06, -0.0, 4e-06, 1.2e-05, -5e-06, -0.0, -1e-06, -2e-06, -1e-06, -2e-06, 5e-06, -2e-06, 6e-06, 1.8e-05, -0.0, 0.0, 0.0, 0.0, -7e-06, 0.0, 1e-06, 2e-06, 4.8e-05, -1e-06, -4.9e-05, 1.1e-05, -1.9e-05, -4e-06, 1.6e-05, -1.4e-05, 0.0, -3e-06, 6e-06, -2e-06, 2e-06, 4e-06, -2e-06, -1.9e-05, 1.4e-05, -1e-05, -4.9e-05, 8e-05, 6e-06, 2e-05, 3e-06, -9e-06, -1e-05, -3e-06, 1e-06, 0.0, 1e-06, -6e-06, 1.4e-05, 1.8e-05, -1.1e-05, 2e-06, 1e-06, -3e-06, -4e-06, -0.0, 3.4e-05, -0.0, -2e-06, 1e-06, -1.7e-05, -3e-06, 7e-06, 2e-06, -3e-06, -2e-06, 1e-06, -0.0, -1e-06, 1e-06, -1e-06, -1e-06, -1.8e-05, -6e-06, 3e-06], "n_basis": 2768, "n_scf_steps": 15, "nl_energy": 50.318122597148154, "num_atoms": 107, "num_ecp_electrons": 46, "num_electrons": 496, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "ml_mo/mo_md_eqv2_mo_398015_9_-2_1_474/orca.tar.zst", "spin": 1, "unrestricted": true, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "12379256504396826774241912170251148125961360866353170183027221660051535907503024204165772239641332159120330999550281145430813073647773864926320883397365407", "id": "MD_1237925650439682677424191"}

PO_1000854917817497721103909

10008549178174977211039098318165879768137530994667723911162005508069162827273520107501621827628665027296534926742817071181521296887948362927995239979712308

2025-06-19T00:42:13

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-120,736.763823

[ [ 0.12413271569021903, -0.023998627289060225, -0.1938392357084644 ], [ -0.030623537880595207, -0.001607042440711701, -0.003579181557765815 ], [ 0.04651758459759187, 0.025264227204291136, 0.013438745857560393 ], [ -0.05975609292590193, -0.0022431334106209466, -0.026113051265753702 ], [ 0.004593893207662269, -0.005076952105910244, 0.008013974889850136 ], [ 0.17863856414411577, 0.112491788142276, 0.08831776018237014 ], [ -0.001883898849926849, -0.020930581078173787, -0.000403766070794454 ], [ -0.19270666468079656, 0.0047593179974923456, -0.02053175152582002 ], [ 0.10788910176114125, 0.1768178630146431, 0.11951583681856727 ], [ 0.1550614435389962, -0.020467988162627824, 0.05768584050483918 ], [ 0.020160741311762202, -0.040977628199598944, -0.05321937117942713 ], [ -0.10473394656860353, -0.05480954718213315, -0.06758320002394526 ], [ -0.008863570282319056, 0.00935495955543569, 0.0046919036675367246 ], [ 0.2060788703835419, 0.01817888342402799, 0.08992541968788692 ], [ -0.0041277521694870626, -0.0434281468067958, -0.05417474176390116 ], [ 0.039028423324467175, -0.020667145828469253, -0.07380367605781363 ], [ -0.043715647583898676, -0.04521763474154452, 0.07933931300217095 ], [ 0.015140764856188212, 0.05332339802115117, -0.03062585187361428 ], [ -0.026284749547768816, -0.06381833338191573, 0.038778974877011256 ], [ 0.032136272250262964, 0.038405650669934364, 0.06069547124751083 ], [ -0.16462970182872322, -0.0366028958418763, 0.07042195523767525 ], [ -0.003582112615589972, 0.047266804115100175, 0.004669689334553638 ], [ -0.0009343903811011238, 0.007303167656458423, -0.007293346041644142 ], [ 0.0009335162059605855, 0.006544589322739652, 0.012267865389910147 ], [ 0.002110927276131321, -0.03171769662414645, -0.00007291649113430155 ], [ 0.08921142428633559, 0.11458394636391929, -0.13353344088536523 ], [ -0.00882736914708736, -0.05737391424586833, 0.026109246032789003 ], [ 0.0039267947312974635, -0.016257652153393455, -0.010830772880932486 ], [ -0.04875254189954543, 0.00009153127942105554, 0.011830263598970159 ], [ 0.09015630476912319, 0.07666572546793558, -0.13206174132523565 ], [ -0.21453569211517523, -0.042596189183338906, 0.15248663779564167 ], [ 0.0620002033557976, 0.03369646918785524, -0.13699651141564073 ], [ 0.012521170492397857, 0.01621461188323872, 0.047071914480827245 ], [ -0.0004951430840142381, -0.04466063091082043, 0.030225222548912346 ], [ -0.01975270720939924, -0.013311939040115267, 0.025973543197737228 ], [ -0.013229509466569225, -0.005442203048453929, -0.0067361879447187835 ], [ 0.0008353514798848581, 0.012236497928984956, 0.0010453077798152903 ], [ 0.010375430476846277, -0.007297768339413923, 0.0010805833178393603 ], [ 0.0035730623317820477, 0.010858540797161345, 0.008079846557793043 ], [ -0.030345910140373706, -0.016815838691660617, 0.0014402292550701819 ], [ -0.03503272302326847, 0.017762261836460912, -0.041768551013517626 ], [ 0.009369409156288115, -0.009068538641741713, 0.031616600840246575 ], [ -0.009899570667990971, 0.01328879910992455, 0.03508609912890839 ], [ 0.0033940106941729936, -0.015497325469393605, 0.004941403537059737 ], [ -0.012307717491905271, -0.007702357163281825, -0.001969670857833771 ], [ -0.02936107471145682, 0.08035541304787884, -0.02292195204831974 ], [ 0.06290523173659006, -0.004648606287046541, -0.0666836223822644 ], [ -0.23799274219363853, -0.21626398779008627, -0.14876553133270615 ], [ -0.02237631249442265, 0.08106498615166038, -0.002917636664646781 ], [ 0.059176771918060575, 0.09734937777994088, 0.008515237199848142 ], [ 0.025699926378748777, -0.1248473281565754, 0.08131587441699484 ], [ 0.023750618659482838, -0.03891781445815556, 0.1945134304300877 ], [ -0.015361571212274735, 0.11269567663828976, -0.16434204678541908 ], [ 0.04197439354808082, -0.04878046408197556, 0.09720585879069137 ], [ 0.10595954011563807, 0.09635585202168571, -0.027916474580683942 ], [ -0.0064316150413418665, 0.0019667398000096136, -0.009670948157706695 ], [ -0.05227659900139025, -0.05472331237562241, 0.03269240190584651 ], [ -0.006131670124003093, -0.017013402273422244, 0.010870727827061789 ], [ -0.009962408433975539, 0.005168020586727486, -0.011882199886731542 ], [ 0.06748261846071628, 0.026331595050888237, -0.005259500444081451 ], [ -0.06618143447505875, -0.10669960650520426, 0.03524180514805836 ], [ -0.018357266574764865, 0.006832604320513435, -0.01252595274463727 ], [ -0.03318399686723151, -0.06876498196981869, -0.003337189310038013 ], [ 0.005398699979695382, -0.009147677202993964, -0.03248475959893515 ], [ -0.043504457154358064, -0.015131097507575202, 0.08035315047692687 ], [ -0.018896529792342735, -0.0029787260803502726, 0.03339277045961886 ], [ -0.005910709501715298, 0.0380840570623505, -0.02046767963022528 ], [ -0.029291706342951765, 0.010612486206133396, -0.08321663970492736 ], [ 0.0044396784284579174, 0.005632773229091249, -0.006549731529448701 ], [ 0.014846219255893939, 0.0069970520910687915, 0.00026703479440086603 ], [ -0.0008107717318156083, 0.002982994111918782, -0.000087623202322179 ], [ 0.0016322392535860367, -0.012033997828782643, 0.01504856508989498 ] ]

null

0.354319

0.084725

null

CO_6553123238571152002207385

6553123238571152002207385407490258655101726527152460515633896395209026904067358971836658922904469540853595963608452224978661282506703461220387156447038971

12255487550405910482194654991928336150915232451578416062513761553901011623052228907345132455099462632384444268520515025845586952674475840694653644699518424

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 0.795966, -0.023919, 0.058196 ], [ 7.45423, -2.78307, 0.68817 ], [ 5.814149, -2.437505, 0.438184 ], [ 4.988268, -3.37272, -0.20832 ], [ 5.628092, -4.852314, -0.73723 ], [ 3.6321, -3.095912, -0.425273 ], [ 2.592077, -4.217858, -1.175414 ], [ 3.146263, -1.870841, 0.005213 ], [ 1.832608, -1.507652, -0.164282 ], [ 3.959325, -0.955219, 0.656813 ], [ 3.185367, 0.50194, 1.223956 ], [ 5.297484, -1.210528, 0.891694 ], [ 6.265299, -0.070842, 1.70112 ], [ 0.420325, 1.804733, 0.56138 ], [ 0.901171, 2.921815, -0.054747 ], [ 0.689334, 4.110711, 0.556669 ], [ 1.135197, 5.24685, -0.059739 ], [ 1.787478, 5.141994, -1.292867 ], [ 1.987553, 3.911254, -1.882658 ], [ 1.532354, 2.762025, -1.24026 ], [ 1.690636, 1.155111, -1.851045 ], [ 0.172122, 4.063115, 1.503284 ], [ 0.974451, 6.202802, 0.417196 ], [ 2.141865, 6.034453, -1.791937 ], [ 2.490669, 3.816496, -2.834715 ], [ -0.20114, -2.010829, 2.095681 ], [ -0.953338, -2.440766, 3.38765 ], [ -1.276377, -1.28569, 4.201771 ], [ -2.210464, -0.430385, 3.497101 ], [ -1.637474, -0.050772, 2.109218 ], [ -0.197464, -0.495964, 1.995117 ], [ 0.543494, 0.037724, 3.198602 ], [ -0.074526, -0.532816, 4.501625 ], [ -0.679309, -2.397406, 1.192121 ], [ 0.839973, -2.337096, 2.108947 ], [ -0.32704, -3.122991, 3.961161 ], [ -1.873175, -2.96714, 3.135595 ], [ -2.397871, 0.459538, 4.096683 ], [ -3.159418, -0.950862, 3.372336 ], [ -1.660271, 1.026563, 1.939004 ], [ -2.182055, -0.556673, 1.315751 ], [ 0.485144, 1.125654, 3.147065 ], [ 1.58377, -0.263099, 3.105162 ], [ -0.318942, 0.278821, 5.185608 ], [ 0.639771, -1.18414, 5.003839 ], [ 0.12553, -2.167827, -2.618212 ], [ -0.915993, -1.198381, -2.203237 ], [ -0.871775, -0.44377, -1.076787 ], [ -2.021185, 0.361418, -1.088888 ], [ -2.734952, 0.064016, -2.187625 ], [ -2.040327, -0.921045, -2.86263 ], [ -2.318573, -1.299134, -4.263091 ], [ -1.722387, -0.308987, -5.098533 ], [ -0.434569, 0.04632, -4.837928 ], [ -0.097397, 0.999139, -5.608539 ], [ -1.162238, 1.313548, -6.426885 ], [ -1.272257, 2.27211, -7.443145 ], [ -2.48222, 2.350962, -8.086354 ], [ -3.559971, 1.503709, -7.742126 ], [ -3.466878, 0.55241, -6.752112 ], [ -2.23306, 0.483185, -6.099055 ], [ 1.103673, -1.687661, -2.64304 ], [ -0.052602, -2.5308, -3.623511 ], [ 0.160682, -3.006799, -1.923222 ], [ -2.214392, 1.104354, -0.339097 ], [ -3.656569, 0.472817, -2.566002 ], [ -3.394801, -1.329416, -4.411918 ], [ -1.914951, -2.296108, -4.42436 ], [ -0.435509, 2.90269, -7.707379 ], [ -2.623552, 3.065858, -8.884626 ], [ -4.488621, 1.600575, -8.288213 ], [ -4.297276, -0.102176, -6.52511 ] ]

[ false, false, false ]

C28H27Cl5N8O2SW

C28Cl5H27N8O2SW

A28B27C8D5E2FG

[ "C", "Cl", "H", "N", "O", "S", "W" ]

[ 0.3888888888888889, 0.06944444444444445, 0.375, 0.1111111111111111, 0.027777777777777776, 0.013888888888888888, 0.013888888888888888 ]

[ 74, 17, 6, 6, 17, 6, 17, 6, 8, 6, 17, 6, 17, 8, 7, 6, 6, 6, 6, 6, 16, 1, 1, 1, 1, 6, 6, 7, 6, 6, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 7, 6, 6, 7, 6, 7, 7, 7, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

72

7

0

[ 0, 0, 0 ]

[ "OMol25_train_data0006_92274" ]

null

data/MD/8205/MD_1184482653039625129238205.json

null

{"basis_set": "def2-TZVPD", "charge": 3, "composition": "C28Cl5H27N8O2S1W1", "data_id": "metal_complexes", "homo_energy": [-15.248145061228406, -15.24762804489394], "homo_lumo_gap": [4.421659749257508, 4.541770807169063], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [190.000044624939, 189.000044372912, 379.000088997851], "lowdin_charges": [1.555179, 0.817912, -0.669772, -0.67199, 0.809309, -0.595574, 0.826295, -0.360211, -0.315416, -0.525835, 0.840356, -0.68549, 0.800661, -0.318592, -0.134813, 0.039927, 0.022152, 0.028413, -0.013177, -0.567727, 0.813066, 0.158038, 0.141643, 0.144294, 0.138656, -0.119213, -0.115017, -0.143244, -0.119258, -0.129722, -0.278528, -0.14101, -0.118797, 0.11809, 0.117887, 0.138409, 0.1377, 0.136881, 0.138146, 0.112288, 0.105857, 0.118987, 0.074982, 0.137214, 0.137651, -0.003337, -0.306851, -0.104321, -0.08701, 0.023755, 0.025834, -0.022892, -0.052927, 0.043885, 0.091072, -0.218834, 0.008059, -0.047978, -0.043482, -0.004608, -0.15822, 0.0695, 0.093062, 0.070819, 0.111467, 0.153761, 0.15444, 0.141646, 0.122971, 0.118856, 0.120862, 0.11386], "lowdin_spins": [0.858872, -0.004709, -0.008089, 0.001691, 0.001254, -0.004888, -0.001695, -0.001192, -0.017856, -0.004946, 0.002778, 0.001133, 0.000493, -0.002664, 0.00549, 0.007032, 0.004151, 0.004052, 0.006684, 0.006489, 0.044549, 0.000367, 8.2e-05, 1.5e-05, 6.1e-05, 0.003411, 0.000754, 0.000105, 0.001501, 0.004875, 0.009838, 0.005614, 0.000433, 0.000445, 0.000212, 0.00016, -3.9e-05, 6.3e-05, 0.000219, 0.000355, -3.7e-05, -3.5e-05, 0.000371, 0.000109, -2.2e-05, 0.002331, 0.02295, 0.021774, 0.000211, 0.010974, 0.009639, 0.000395, 0.000694, 0.000912, 0.000744, -1.1e-05, 0.000147, -1.5e-05, 0.000144, 4.7e-05, 0.00016, 0.000408, 2.5e-05, 0.000768, -0.000306, 0.000373, 0.000148, -1.4e-05, 6e-06, -4e-06, 6e-06, 6e-06], "mulliken_charges": [0.887006, -0.088641, 0.25212, 0.389491, -0.101134, 0.000586, -0.138077, -0.795563, 0.442947, 1.149014, -0.1466, -0.076893, -0.137695, -0.391295, 0.248279, -0.230834, -0.82892, -0.195217, -0.864388, 0.79898, -0.310961, 0.551552, 0.467556, 0.45646, 0.529892, -0.356185, -0.916948, -0.058156, -0.946147, -0.454107, 0.138889, -0.422036, -0.936285, 0.386398, 0.387902, 0.371956, 0.284074, 0.288792, 0.36425, 0.285813, 0.548918, 0.393521, 0.418061, 0.314612, 0.341439, -1.149753, 0.635519, 0.451509, -0.653904, -0.84651, 0.137318, -1.157725, 0.617593, 0.025817, -0.981156, 0.293009, -0.646497, -0.597854, -0.557999, -1.017493, 1.521038, 0.15231, 0.58401, 0.315703, 0.664259, 0.511844, 0.398661, 0.341656, 0.454033, 0.407243, 0.409263, 0.385676], "mulliken_spins": [0.827407, -0.003752, -0.011052, 0.004176, 0.000843, -0.007658, -0.001443, 0.015213, 0.015085, -6.8e-05, 0.005913, 0.00348, 0.000287, -0.027878, 0.014742, 0.010405, 0.001065, 0.003576, 0.014953, 0.009443, 0.022354, 0.00113, 0.000292, 0.000166, 0.000955, 0.010877, 0.003218, -7.1e-05, 0.000574, 0.001797, -0.016904, 0.011401, 0.000876, -0.000353, -0.00117, 0.000633, -0.000515, 0.000451, -0.000132, -0.000336, 0.004047, 0.00297, -0.007888, 0.000309, -0.000308, 0.001649, 0.036475, 0.020145, 0.013373, 0.010196, 0.006949, -0.000459, 0.000627, 0.001023, 0.000719, -0.000332, 0.000243, -0.000123, 0.00023, 2.9e-05, -0.000268, -0.002206, 0.000787, 0.002638, 0.000526, -0.001696, 4.2e-05, 0.000256, 1.1e-05, -6e-06, -1e-06, 6.3e-05], "n_basis": 1974, "n_scf_steps": 7, "nbo_charges": [1.8982, 0.18251, -0.05452, -0.06786, 0.17064, -0.08539, 0.12325, 0.24411, -0.62422, -0.11493, 0.20029, -0.06656, 0.14988, -0.55077, -0.00131, 0.05797, -0.2095, -0.07173, -0.20624, 0.04328, 0.13449, 0.26303, 0.28241, 0.27442, 0.27968, -0.25636, -0.25202, -0.37365, -0.25304, -0.25098, -0.50546, -0.25884, -0.25229, 0.2202, 0.21959, 0.2408, 0.2335, 0.23128, 0.23825, 0.21692, 0.21765, 0.21825, 0.21779, 0.23861, 0.23208, -0.67998, 0.51581, -0.62959, -0.08659, -0.01468, -0.30155, -0.02807, -0.24565, -0.09289, -0.17256, 0.02292, -0.16801, -0.2005, -0.14735, -0.26406, 0.15899, 0.2525, 0.2758, 0.26159, 0.24857, 0.2719, 0.25361, 0.23251, 0.24594, 0.24498, 0.24314, 0.22985], "nbo_spins": [0.87485, -0.00412, -0.01229, 0.00556, 0.00093, -0.00796, -0.00162, 0.00744, -0.03271, -0.00643, 0.00666, 0.00491, 0.00036, -0.01039, 0.00826, 0.0085, 0.0034, 0.00388, 0.008, 0.00312, 0.06158, -0.00012, -0.00014, -0.00015, -0.0001, 0.00294, 0.00084, -0.00025, 0.00116, 0.00508, -0.01029, 0.01047, -6e-05, 0.00182, 0.00024, 0.00013, -9e-05, 0.0, 0.00022, 0.00035, 0.00041, 0.00071, 0.00101, 0.0001, -6e-05, -0.00074, 0.04077, 0.00051, -0.00082, 0.01437, 0.00563, -0.00025, 0.00044, 9e-05, 0.0008, -0.0002, 0.00026, -0.00011, 0.00022, -1e-05, 0.00017, 0.00141, 4e-05, 0.00144, 0.00015, -0.00049, 0.00017, -3e-05, -1e-05, 0.0, -1e-05, 0.0], "nl_energy": 37.94347112707268, "num_atoms": 72, "num_ecp_electrons": 60, "num_electrons": 379, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": "s3://opencatalysisdata/archive/hot/omol/metal_organics/outputs_060424/462596_1_3_2/step5/orca.tar.zst", "s_squared": 0.761733, "s_squared_dev": 0.011733, "source": "omol/metal_organics/restart5to6/job_1741655467_bf193bb61111/orca.tar.zst", "spin": 2, "unrestricted": true, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "your system is open-shell and RHF/RKS was chosenWILL SWITCH to UHF/UKS", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "11844826530396251292382051062159134181413756199226972452676946998287671743058874015532600558559622941650856161750224185658135195185293619516876346402135482", "id": "MD_1184482653039625129238205"}

PO_1000835899306871566470350

10008358993068715664703503166341461333807049391091960133026077876000171244916736343879851240824227279476292403906925140403504096125911193446237705222889543

2025-06-19T00:39:45

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-9,205.356327

[ [ 2.128477987583772, 2.5016652062739317, 3.3826442576191798 ], [ 1.9887806863604045, 0.7430641418113713, -2.1266236564224217 ], [ 3.559666009129837, 0.4502694114794618, -0.5058739952408808 ], [ -2.238742068935554, 0.7795235700860651, 1.6191548571927965 ], [ 2.7319282861866636, -2.4879932099200497, -0.319977309171078 ], [ -1.8525973120916657, 0.617717968181951, -0.015460918645893542 ], [ -3.0564382448834992, 2.2554101206063963, 1.6800086055628123 ], [ -1.9628289975411808, -2.5323579068347644, -3.785736287958212 ], [ -0.29135594089471767, 0.2924911344478071, 0.41019542326484393 ], [ 0.7732462726680617, -1.0755601017935594, 0.18060149871116069 ], [ -1.32276541583886, 0.018541254730814603, -0.6155834381770251 ], [ -0.740829338775619, -0.030393835506902035, 0.1626893929711981 ], [ 0.008728947310676178, 0.030409159282894997, -0.8979585664764574 ], [ 1.2913079148741915, -1.9599789808947579, 0.0980963347264972 ], [ -0.15110137873029122, 0.3930002954063239, 0.4136993743384563 ], [ -0.8654773035780844, 0.00419172122094762, 0.3201243762829567 ] ]

null

4.95957

2.367934

null

CO_5127473458578247893706020

5127473458578247893706020872572827368461788767087389063939295326726023126083924290358482130159260208691433697490906732005920633626697351966743232609377370

5573767582844780699054111880411909683811101275711138440379673858168468229317998302439861467971173612575233629445100320819127247580823638086139206181600492

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 1.235846, -0.547352, 0.182086 ], [ 0.162525, -0.038304, 1.130227 ], [ -2.063188, -0.682518, -0.652224 ], [ -4.056055, -0.154774, 0.484883 ], [ -0.689713, 1.795307, -0.324693 ], [ -3.127031, -0.425274, -0.012486 ], [ -0.854864, 0.713993, 0.373892 ], [ 0.883237, -0.949842, -0.642333 ], [ 1.953467, 0.200728, -0.180898 ], [ 1.817906, -1.213349, 0.762831 ], [ 0.722522, 0.59875, 1.869841 ], [ -0.270198, -0.873391, 1.649025 ], [ -2.046026, -0.457591, -1.683609 ], [ -1.631228, -1.50554, -0.205095 ], [ 0.068765, 1.801913, -1.02102 ], [ -1.397696, 2.487459, -0.456845 ] ]

[ false, false, false ]

C3H9N4

A9B4C3

[ "C", "H", "N" ]

[ 0.1875, 0.5625, 0.25 ]

[ 6, 6, 6, 7, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

16

3

0

[ 0, 0, 0 ]

[ "OMol25_train_data0004_76685" ]

null

data/MD/3809/MD_8675367264214991256113809.json

null

{"basis_set": "def2-TZVPD", "charge": 1, "composition": "C3H9N4", "data_id": "reactivity", "homo_energy": [-13.471568090469516, -13.470588480572639], "homo_lumo_gap": [7.927765204339153, 7.92986048106303], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [27.000002911052, 27.000002909456, 54.000005820508], "lowdin_charges": [-0.077538, -0.192281, -0.01865, 0.367853, 0.114968, -0.075984, -0.063873, 0.016592, 0.094667, 0.080315, 0.157474, 0.109999, 0.119257, 0.092483, 0.143986, 0.13073], "lowdin_spins": [8.8e-05, 0.000129, -0.001194, -0.001073, 0.0012, -0.000499, 0.001202, -2e-06, -1e-06, -3e-06, 7.6e-05, -4e-06, -3.2e-05, -1.4e-05, 7.7e-05, 4.8e-05], "mulliken_charges": [-1.342108, -0.244202, -0.574929, -0.438419, -0.369943, 0.741539, 0.130606, 0.477967, 0.383636, 0.384288, 0.305739, 0.290181, 0.347873, 0.390155, 0.264484, 0.253135], "mulliken_spins": [0.000208, -0.000111, -0.001551, -0.001396, 0.001245, -0.000112, 0.00159, -2.3e-05, -6e-06, -1.5e-05, 9.3e-05, -1.3e-05, -2e-06, 4.3e-05, 7.1e-05, -2.2e-05], "n_basis": 340, "n_scf_steps": 25, "nbo_charges": [-0.63187, -0.25237, -0.36732, 0.21647, -0.4486, 0.12648, -0.09554, 0.20038, 0.21865, 0.24004, 0.27214, 0.22546, 0.26809, 0.25652, 0.36715, 0.40431], "nbo_spins": [0.00013, -0.00015, -0.00175, -0.00147, 0.00122, 0.00018, 0.00153, -1e-05, -1e-05, -1e-05, 0.00014, -1e-05, 8e-05, 8e-05, 5e-05, 0.0], "nl_energy": 5.748327328155709, "num_atoms": 16, "num_ecp_electrons": 0, "num_electrons": 54, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 2.3e-05, "s_squared_dev": 2.3e-05, "source": "ani1xbb/aniBB_016_11635_1_1/orca.tar.zst", "spin": 1, "unrestricted": true, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "8675367264214991256113809610739431139626806642130826185992248581414671395863875024684589125389430101843202643170555190642753084317751215308652830210758026", "id": "MD_8675367264214991256113809"}

PO_1000839199936376112076029

10008391999363761120760295134285095533248234903424440922730874905959524464721434968677308220334183239865682562136477801235933035161765246587858662265901266

2025-06-19T00:39:35

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-166,561.828998

[ [ -0.5330726691870488, -0.03961648608371392, -0.027244285319677184 ], [ 0.3038109826088372, 0.7825332008287368, 0.42925434394505846 ], [ 0.25017072181027444, -0.6275269331677286, 0.42331576368298 ], [ -0.047488896022863956, -0.5881634436540998, 1.9832896323482148 ], [ -0.2615286223009515, -1.2366076910066928, -0.8936240461751995 ], [ -0.06661919053220001, -0.23664594683447174, -1.9568476855413504 ], [ 0.653988163249752, 0.40941036256657354, 0.23752649831132913 ], [ 0.31094157780813997, -0.3141420358417844, -0.5994891025087111 ], [ -0.20510673620519632, -0.24190107640285052, -0.3506327801553364 ], [ 1.1613804978656135, -0.8430297715207417, -0.89240632020443 ], [ -0.8620337220112364, -0.024521641133437504, 0.5671288357342019 ], [ 0.6875996831827736, 1.8161804612885226, -1.1216437869890419 ], [ -0.7245832565873207, -1.568270304969613, 0.6976369107243658 ], [ 2.968379703341332, 0.31057344722983926, -0.31851301438860946 ], [ -0.9834665220688696, 1.687875770451119, -0.9454813496415341 ], [ -0.5978664791816709, 0.11147327125941485, -0.39759650260700524 ], [ -0.20346981754350504, 0.2503943049579839, 0.9301037861663941 ], [ -2.0600396385841115, 0.7449066458972902, -0.6431718399696719 ], [ -0.055711387394766, 0.9889897662950582, 1.394421397842573 ], [ -0.17467762516027022, 1.3008043879582603, 0.8772930661541353 ], [ -0.34187853318765166, -1.5272259823489975, -0.08706619849145493 ], [ 0.9179616991525874, -1.503731239895357, -1.1768395653170918 ], [ -0.4965391417136775, 3.3779806875106098, 1.5804914791226046 ], [ 1.2069974763801825, 0.11319519059800669, -0.8762241556455254 ], [ -0.4554748673310312, 0.9240568596089562, -0.8629648728021108 ], [ 0.27706225174971094, -0.3672737838188893, 0.9644725988814574 ], [ 0.445047192034021, -0.21711276042948177, -0.5847146170364084 ], [ -0.29277308164166427, -2.2308693504640007, -0.7292034778933334 ], [ -0.40968202534701254, -0.43931347728723114, 2.36756756246845 ], [ 2.407258096328774, 0.8217949774936604, -0.38414654673881915 ], [ 1.2921795703334422, 2.1092437690768455, -0.19609033953948438 ], [ -0.2546577599625227, -0.8454416207334863, -2.415262095337609 ], [ -1.3701858690904267, -2.167021655081777, 0.0863743660008196 ], [ -1.1843857536626197, 1.431037252045356, -1.9060012884919473 ], [ 0.9903197466382865, 2.3050764326381397, -0.5259998209690886 ], [ -2.4001810829233796, 0.3098555951732561, -0.0013751289181336333 ], [ 1.5103231889418869, 0.8439626706618971, 1.9086716364359566 ], [ -2.0447891904588196, 1.488683857513005, 0.2557208597775513 ], [ -2.171572456597217, -0.2181254666187617, 1.2220564287276299 ], [ 1.5014526252584435, -0.9872573054327128, 1.2303462830074205 ], [ 1.779603019369856, 0.5403245176205509, -1.392875753349967 ], [ -2.222065841156044, 0.7643173449384706, -0.6591089269568232 ], [ -2.4509215505145763, -0.7577796461727212, -0.18538508792431974 ], [ 0.2622721853910798, -0.5649263257565825, 2.496518371578846 ], [ 0.7451501808070307, 1.5971708950702743, -1.758449986429449 ], [ 2.056830490221129, -1.0606967075672573, -0.5237575103115412 ], [ -1.1246755806426296, -1.4340526420595416, 1.828200523737124 ], [ 1.0734406898763582, -0.2189124299335144, -0.7941918689898259 ], [ -2.228972853207637, -0.15143922171107568, 0.21567690205011428 ], [ 0.5935141668451998, 2.1763646847176474, 1.012962065485768 ], [ 1.2966199172487722, -0.6200841545991195, 2.1370758600454343 ], [ -1.965394547312459, 0.18148169023354846, 0.9456686288098777 ], [ 0.46634842337178295, -1.7880492995777362, 1.8652995911043562 ], [ -1.752908230259108, -0.29406444401250753, -1.4828788203591607 ], [ 0.6297836934261285, -2.5343864045373494, -0.44247305477753857 ], [ 1.9840151977148615, 1.1636154037454998, 0.5898858772133626 ], [ -0.28380605016035915, 0.7182322713471767, -2.5151580995681386 ], [ -1.2940243369903135, -1.4520346818107472, -1.7555476221187283 ], [ 0.7385502613401017, -1.768098925942441, 1.2079018876961702 ], [ 1.7257864323032401, -1.802771694496076, 0.9430897607232229 ], [ 0.4109849576829511, 2.2734521184878296, -0.5109036390450679 ], [ -2.1762872945066762, 1.0018781931906162, -1.1133843745729688 ], [ 1.6666733723263047, 1.7329605819933684, -1.018475899473679 ], [ 0.5798412448941094, -2.476973923741163, -0.260570166392452 ], [ -0.5673118982930441, 0.6815025686878553, 2.5210162042952207 ], [ -0.809202381750074, -1.8704458601567044, -0.9185180859185065 ], [ 1.252034979620709, 2.1041298445046976, -0.40910414415704965 ], [ 1.1935061257479886, -0.754045169972342, 1.8457203819493202 ], [ 1.9861434028055354, 0.5769855203982395, -1.2767461110713751 ], [ 0.06523861087495479, -2.158373080461963, 0.9845781643152316 ], [ -2.386730869944858, 0.33817706995434466, -1.187892944326459 ], [ 0.12404514390996392, 0.3485199502627227, -0.04448703001232297 ], [ -0.2196933768664175, -0.23037482006451926, 0.9546678505051813 ], [ 1.6041116399978792, 0.9619059692467704, -1.260622773357222 ], [ 0.21771023342700607, -0.9063757417943641, 3.173696447268526 ], [ -1.7540180213110546, -0.20937595048124927, -2.3415132866253807 ], [ -0.15136846494675918, 0.7865366658620662, -2.4015140971685662 ], [ 0.9217186982183522, -0.4950279500060225, 0.7506259110432276 ], [ -0.15655823706786592, 0.599479435160098, 1.0536660768663784 ], [ -0.9774759026748956, -0.999100116016053, 0.7601445984602794 ], [ 0.03269996094970881, -0.1990556958823911, 0.07944884200507367 ], [ 0.0021314446809004226, -0.026608451460103388, -0.20767835378039123 ], [ 0.001207750089754119, -0.16636411672961804, 0.03177544360548907 ], [ 0.1418368191688006, 0.37662853768605664, -0.3385613470617118 ], [ -0.0440741622356535, 0.2454019935745046, -0.23104006734646879 ], [ -0.20714752378181625, 0.23434239249501948, -0.16333540840005584 ], [ -0.40728452289098593, -0.8182558537261582, 0.07061807900155834 ], [ -0.2775744155379322, 1.9667405199185524, 0.7096946141260773 ], [ -1.5821270608105518, -2.669296722691129, 1.1773805254628837 ], [ 2.2155181150872116, 0.8155885396841078, -1.8078720436425126 ], [ 0.9010553062007804, 2.2116821317263957, -0.6486521467698398 ], [ -0.39933153457270515, -0.6881422888347124, 1.2296657119494778 ], [ -1.0244632278553591, -0.533389326276192, -0.2906778895180626 ], [ 0.45112337774763345, -1.5758816964962117, 0.043421873314610754 ], [ 0.07412264713997586, -0.10909530918888266, 0.1543614863617606 ], [ 0.114599115873711, 0.17980095997069606, -0.02312182962310044 ], [ 0.09050144968343449, -0.14857912633950313, 0.09678610045703176 ], [ 0.06484507779551135, 0.4206155395179918, -0.04656232179596059 ], [ 0.0022141313647819154, 0.26977826452427733, -0.1945095223529888 ], [ 0.13321061314817118, -0.2837355505063781, 0.06274741741268937 ], [ 0.5909311335711107, 0.6528933874413956, 0.14411867339594067 ], [ -0.6298581525792756, -1.6468182837813286, 1.0848764947986775 ], [ 1.8424422251723018, 2.452679722410467, 1.2245785782742837 ], [ -1.5969587276214592, -0.8170179703050889, -2.3918328131753746 ], [ -1.312271303231169, -2.1577321043956803, -0.6389619153369742 ], [ 0.11215975585507278, 0.6524725492443271, 1.0635791201159472 ], [ 1.1836123143515118, 0.200892440696796, 0.07884401565195544 ], [ 0.13454830680146293, 1.4004528463578165, -0.5116559438866015 ], [ -0.05560669206616978, 0.18107751278621725, 0.07423562142137365 ], [ -0.11064172501249467, -0.11072142921648492, -0.04242947884183157 ], [ -0.08325942286474665, 0.17183017961720196, 0.01353583072022722 ], [ -0.1802120279750174, -0.3835091187951655, -0.0028133012905201963 ], [ -0.004754741433521293, -0.2956766286599282, -0.12358090548827105 ], [ 0.2355187237017813, 0.19172275484908732, -0.2235120824126908 ], [ 0.2978845893766593, -0.24965454710082025, 0.7711950978338894 ], [ 0.489290995669006, -0.31038858489864896, -1.9612722973041508 ], [ 1.3861929415108882, -1.6711779968254978, 2.49936694840739 ], [ -2.2074778635210786, 1.9024523431096307, -0.675963023666399 ], [ -0.669780754228379, 1.3103516660446144, -2.15728195562037 ], [ 0.39763218952156604, -1.2243999894352784, 0.254473771806473 ], [ 0.9349707819723739, 0.37200307132920085, 0.6333542360766231 ], [ -0.5527411984726209, -0.2377009733849671, 1.3752079538507513 ], [ -0.0696238333343639, -0.17952420640561512, 0.08782683370785732 ], [ -0.08043136344097149, 0.0217029919479399, -0.13162311109295385 ], [ -0.11185585143856802, -0.11662936192657734, 0.11745139509108576 ], [ -0.028843460184124037, 0.1290148295839234, -0.4106206323376151 ], [ 0.014851669995005527, 0.25548267276278824, -0.22883488342136063 ], [ 0.3283655338652126, -0.15840387789987745, 0.1046860726241423 ], [ -0.3099452238361948, 0.5800406596702862, 0.4894640309247655 ], [ 0.516562483262174, -1.9213026444636592, 0.18310050832762387 ], [ -1.5925113358829375, 1.5620076114186632, 2.3084720888384593 ], [ 0.9160433475177099, 0.28569941067063065, -2.7742500872200075 ], [ 1.4525893716484524, -1.6125617254387237, -1.6504807690877807 ], [ -0.9482499137336856, -0.21108054058323167, 0.8574545355147618 ], [ 0.3277896581358663, 0.6643779404833164, 1.002910696875726 ], [ -0.8540845389259202, 1.2737271215124928, -0.10704783674354099 ], [ -0.20798138402175548, 0.020300917866650853, 0.01967562553083061 ], [ 0.01861406837781473, -0.08804404051924751, -0.090376134105935 ], [ -0.17376452351494456, 0.06703617207423673, -0.023040634179164573 ], [ 0.22441916767616688, -0.326989839304341, -0.15817957484322878 ], [ 0.29037115688786796, -0.11838578547218687, -0.1156437551666541 ], [ 0.1656318664942496, 0.11174040889794988, -0.3156696826109084 ], [ 0.4751361461051435, -0.024655184241671485, 0.6954780580817063 ], [ 0.016592306966018298, -0.9155119004543297, -1.8223967721349568 ], [ 1.9523986997187492, -0.883481454818139, 2.455368993675165 ], [ -2.294874448793589, 1.7362454750611758, -0.6554201135520205 ], [ -1.4741417997839514, 0.6174455340705056, -2.115779925180582 ], [ 0.5212476506389219, -1.116107841512282, 0.49053535827052847 ], [ 1.1664278822829466, 0.32991524070111844, 0.3449046704138594 ], [ -0.1328113207972136, 0.18777297445380037, 1.4424432321687624 ], [ -0.04267527632252407, -0.14189358913086847, 0.1477490199104615 ], [ -0.10864922275687273, -0.014946492286720375, -0.10718929885010689 ], [ -0.07593290958982915, -0.07218192690591403, 0.16893887105090552 ], [ -0.13027148205948058, 0.0045549667028747754, -0.4104329417927348 ], [ -0.04588889840534365, 0.17617112767684617, -0.28962234874689635 ], [ 0.1245757682202706, 0.3034640893442448, -0.15521750951261581 ], [ -0.9031808887660325, 0.06890932371214166, -0.07879403340274348 ], [ 1.5342557388747358, 1.179273731706954, 0.7894315225509917 ], [ -3.213499544033711, 0.5638810693988343, 0.4456811232771124 ], [ 1.91417570023112, -2.004107084878789, -1.0780088720504752 ], [ 2.59942431508445, -0.0698155862225443, -0.24400439321305245 ], [ -0.7662226353683071, 0.39763686892967126, 0.909038273584175 ], [ -0.8308199102225095, 0.6466269915016154, -0.5961225511983644 ], [ -1.1437336785697707, -0.9580551763306325, -0.11981151370433754 ], [ -0.09839304005360927, -0.08004333252270672, 0.14119795140726843 ], [ 0.4589663228423406, 0.017909637480742233, 0.04754602593940148 ], [ -0.07765590879182989, -0.1272759923852588, 0.09806908103093927 ], [ 0.40298923762691813, 0.10293653963552288, 0.024480194947362578 ], [ 0.2703330572061165, 0.04704121550677423, -0.1812571814886314 ] ]

null

3.762347

1.614968

null

CO_3374968448049135901134383

337496844804913590113438342963882469430562650211397237307515213410785825114408940832418483570350468973569639155505245097051382735167101790813814896508121

265859652099305479254890293131849478325427842341001416116876367200276705132293424666655401365455228581380510010114456019183355431375391739548442322383605

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -2.238106, -0.60044, 1.916288 ], [ -1.377579, -1.773413, 2.681758 ], [ 0.161512, -1.959964, 2.14513 ], [ 0.295005, -2.881952, 0.776002 ], [ -0.516688, -2.357795, -0.387747 ], [ 0.34261, -2.081738, -1.604731 ], [ 0.683786, -0.499263, -1.865073 ], [ 0.966717, 0.376661, -0.497521 ], [ 1.102687, 1.998614, -0.801239 ], [ -0.058381, 2.89856, -0.001383 ], [ -0.990112, 3.564875, -1.171877 ], [ -1.691092, 2.386315, -1.880042 ], [ -1.536866, 2.524418, -3.390062 ], [ -2.470779, 3.513896, -3.94781 ], [ -1.780044, 4.625662, -4.618759 ], [ -1.825289, 6.053952, -3.760015 ], [ -3.169504, 6.223973, -2.837001 ], [ 0.684942, 3.850598, 0.833767 ], [ -0.148369, 4.959193, 1.316642 ], [ -1.486021, 4.521634, 2.155419 ], [ -1.392028, 5.021534, 3.748795 ], [ -1.663412, -3.279382, -0.750923 ], [ -1.411184, -4.870622, -1.389765 ], [ -3.478002, -2.768979, -0.545634 ], [ -3.893525, -1.439308, -1.826179 ], [ -5.536111, -1.181423, -1.699187 ], [ -5.722713, -0.162511, -0.397226 ], [ -2.048477, 0.472961, 2.374407 ], [ -2.020022, -0.511906, 0.760471 ], [ -3.384812, -0.879458, 2.063788 ], [ -1.968449, -2.79739, 2.675955 ], [ -1.296047, -1.431959, 3.819906 ], [ 0.724513, -0.919994, 2.0423 ], [ 0.749698, -2.566395, 2.987177 ], [ -0.114486, -3.963668, 1.036779 ], [ 1.450406, -2.990987, 0.557561 ], [ -0.292982, -2.448391, -2.544697 ], [ 1.327482, -2.754772, -1.620647 ], [ 1.678118, -0.43696, -2.518398 ], [ -0.177801, 0.012857, -2.470417 ], [ 0.093941, 0.153507, 0.249676 ], [ 1.99605, -0.012552, -0.057594 ], [ 2.19624, 2.364293, -0.542999 ], [ 0.975137, 2.201913, -1.970034 ], [ -0.633057, 2.156955, 0.720763 ], [ -1.866453, 4.235518, -0.759064 ], [ -0.365255, 4.213707, -1.947829 ], [ -2.69243, 2.445793, -1.591795 ], [ -0.404541, 2.733514, -3.596828 ], [ -1.827597, 1.478052, -3.877543 ], [ -2.409125, 4.853659, -5.607452 ], [ -0.692743, 4.391643, -4.982121 ], [ -1.884517, 6.904681, -4.592624 ], [ -0.883654, 6.210077, -3.075755 ], [ -3.444849, 7.377709, -2.708659 ], [ -4.112515, 5.651381, -3.241759 ], [ -2.996104, 5.833731, -1.722501 ], [ 0.53317, 5.572858, 2.081718 ], [ -0.463483, 5.739172, 0.491845 ], [ -2.389357, 5.14539, 1.68644 ], [ -1.693423, 3.371523, 2.205894 ], [ -0.350445, 4.684849, 4.224 ], [ -2.211534, 4.360504, 4.311254 ], [ -1.618279, 6.161431, 3.884195 ], [ -3.585587, -1.778557, -2.925852 ], [ -3.368235, -0.442413, -1.503197 ], [ -6.087491, -2.211328, -1.495812 ], [ -6.008573, -0.740522, -2.676367 ], [ -6.680538, -0.4153, 0.235582 ], [ -5.778674, 0.940571, -0.806123 ], [ -4.731914, -0.280691, 0.255309 ], [ 2.956254, 6.034966, -0.15141 ], [ 3.458253, 4.934644, -1.067785 ], [ 3.569994, 5.415062, -2.416233 ], [ 4.718813, 6.099607, -2.720288 ], [ 5.620119, 6.315088, -1.914956 ], [ 4.728583, 6.505922, -4.193693 ], [ 3.532054, 7.012688, -4.609286 ], [ 4.999234, 5.450783, -5.014706 ], [ 5.660816, 7.458188, -4.477995 ], [ 2.016059, 6.450747, -0.528121 ], [ 2.794242, 5.652418, 0.860253 ], [ 3.671409, 6.861671, -0.099304 ], [ 2.735965, 4.112171, -1.082531 ], [ 4.410668, 4.520265, -0.718109 ], [ -1.917638, -8.850942, 3.749677 ], [ -0.686231, -8.53735, 4.578983 ], [ -0.164959, -7.244148, 4.236199 ], [ -0.764576, -6.170781, 4.8438 ], [ -1.697919, -6.266471, 5.635671 ], [ -0.08069, -4.867848, 4.430547 ], [ 0.174229, -4.807271, 3.091684 ], [ 1.121153, -4.699706, 5.05339 ], [ -0.819633, -3.761351, 4.724358 ], [ -1.696579, -8.757171, 2.681458 ], [ -2.271374, -9.866139, 3.950427 ], [ -2.729648, -8.150883, 3.969133 ], [ 0.100215, -9.265775, 4.356995 ], [ -0.893887, -8.60524, 5.652924 ], [ -2.205816, -7.524775, -4.926517 ], [ -3.676444, -7.291441, -4.634521 ], [ -4.437249, -8.47901, -4.903693 ], [ -4.458444, -9.421466, -3.907617 ], [ -3.870867, -9.298174, -2.836684 ], [ -5.342262, -10.603567, -4.304624 ], [ -5.13338, -11.010368, -5.589961 ], [ -6.669978, -10.304719, -4.212481 ], [ -5.144598, -11.702864, -3.524129 ], [ -2.069402, -7.887552, -5.950497 ], [ -1.634449, -6.601027, -4.798911 ], [ -1.787573, -8.286139, -4.260933 ], [ -4.062101, -6.510203, -5.297329 ], [ -3.834975, -6.947951, -3.605948 ], [ 1.466365, 8.806327, 8.364254 ], [ 0.303183, 8.025255, 7.781683 ], [ -0.107517, 8.59415, 6.528974 ], [ 0.613431, 8.211895, 5.426725 ], [ 1.563946, 7.435826, 5.466506 ], [ 0.039113, 8.84842, 4.161376 ], [ -0.261181, 10.169167, 4.324651 ], [ -1.116374, 8.243347, 3.762168 ], [ 0.889497, 8.783428, 3.098682 ], [ 1.213456, 9.868267, 8.448342 ], [ 1.730913, 8.42568, 9.354798 ], [ 2.348411, 8.73944, 7.719953 ], [ -0.55619, 8.089826, 8.456728 ], [ 0.54541, 6.962282, 7.6699 ], [ 0.020994, -1.790911, -6.262686 ], [ -0.939965, -2.535868, -7.170458 ], [ -0.226523, -3.453673, -8.01321 ], [ 0.083443, -4.668339, -7.457021 ], [ -0.208744, -4.989326, -6.308571 ], [ 0.792377, -5.560782, -8.475388 ], [ 1.752868, -4.896633, -9.180776 ], [ -0.071776, -6.071156, -9.399179 ], [ 1.414907, -6.63027, -7.904993 ], [ 0.803384, -1.299744, -6.850369 ], [ -0.508222, -1.035069, -5.675585 ], [ 0.523815, -2.476222, -5.573394 ], [ -1.445179, -1.824617, -7.831715 ], [ -1.718916, -3.05227, -6.598057 ], [ -1.397632, -9.303913, 10.685494 ], [ -2.652021, -10.157456, 10.664876 ], [ -3.371604, -9.964401, 9.437469 ], [ -2.937695, -10.695729, 8.361494 ], [ -1.990727, -11.476088, 8.401937 ], [ -3.820327, -10.432947, 7.14165 ], [ -4.098679, -9.10884, 6.967103 ], [ -5.025632, -11.064693, 7.235284 ], [ -3.257934, -10.857201, 5.975279 ], [ -1.644209, -8.25265, 10.504396 ], [ -0.888419, -9.38729, 11.649758 ], [ -0.701076, -9.607505, 9.897937 ], [ -3.318963, -9.848191, 11.476 ], [ -2.422619, -11.217337, 10.823326 ], [ 8.700418, 8.144262, -4.550183 ], [ 9.271076, 7.34287, -3.394945 ], [ 10.705923, 7.336458, -3.44756 ], [ 11.334906, 8.430609, -2.910854 ], [ 10.743013, 9.382731, -2.410385 ], [ 12.85289, 8.269111, -2.986728 ], [ 13.273519, 7.796409, -4.195376 ], [ 13.322597, 7.393079, -2.052611 ], [ 13.524158, 9.437478, -2.784204 ], [ 9.083754, 7.769895, -5.504989 ], [ 7.608364, 8.086089, -4.559617 ], [ 8.991167, 9.197042, -4.481464 ], [ 8.945678, 6.300785, -3.475896 ], [ 8.915, 7.717004, -2.428346 ] ]

[ false, false, false ]

C49H79F21N2O16S2

C49F21H79N2O16S2

A79B49C21D16E2F2

[ "C", "F", "H", "N", "O", "S" ]

[ 0.28994082840236685, 0.1242603550295858, 0.46745562130177515, 0.011834319526627219, 0.09467455621301775, 0.011834319526627219 ]

[ 6, 6, 6, 6, 7, 6, 6, 6, 6, 6, 6, 7, 6, 8, 6, 6, 6, 8, 6, 6, 6, 6, 16, 16, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 8, 6, 8, 6, 9, 9, 9, 1, 1, 1, 1, 1, 6, 6, 8, 6, 8, 6, 9, 9, 9, 1, 1, 1, 1, 1, 6, 6, 8, 6, 8, 6, 9, 9, 9, 1, 1, 1, 1, 1, 6, 6, 8, 6, 8, 6, 9, 9, 9, 1, 1, 1, 1, 1, 6, 6, 8, 6, 8, 6, 9, 9, 9, 1, 1, 1, 1, 1, 6, 6, 8, 6, 8, 6, 9, 9, 9, 1, 1, 1, 1, 1, 6, 6, 8, 6, 8, 6, 9, 9, 9, 1, 1, 1, 1, 1 ]

169

6

0

[ 0, 0, 0 ]

[ "OMol25_train_data0001_92783" ]

null

data/MD/5394/MD_1264111005319151480895394.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C49F21H79N2O16S2", "data_id": "elytes", "homo_energy": [-8.532102876554326], "homo_lumo_gap": [7.556955646985101], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [367.99974201239, 367.99974201239, 735.999484024781], "lowdin_charges": [-0.166512, -0.244545, -0.1831, -0.193265, -0.222789, -0.214723, -0.174975, -0.182441, -0.111902, -0.259079, -0.150151, -0.04546, -0.233999, -0.193874, -0.209449, -0.218311, -0.143963, -0.194066, -0.221226, -0.204745, -0.135787, -0.922009, 0.600904, 0.757879, -0.474612, -0.290604, -0.141963, 0.070592, 0.044034, 0.069731, 0.110781, 0.113002, 0.108186, 0.100025, 0.098586, 0.135342, 0.107088, 0.132167, 0.123204, 0.089152, 0.072861, 0.122309, 0.10677, 0.105142, 0.137435, 0.105789, 0.135489, 0.109435, 0.123474, 0.134369, 0.133236, 0.124221, 0.114702, 0.095358, 0.08472, 0.083774, 0.061401, 0.131928, 0.121753, 0.117741, 0.099709, 0.094217, 0.081755, 0.057257, 0.096706, 0.067791, 0.101154, 0.106912, 0.081921, 0.079002, 0.04791, -0.054344, -0.199947, 0.013135, -0.322505, 0.14048, -0.464001, 0.142245, 0.144881, 0.122101, 0.081206, 0.078677, 0.079893, 0.08378, 0.132335, -0.060162, -0.205833, 0.011642, -0.319238, 0.144689, -0.461205, 0.116984, 0.145983, 0.127145, 0.085537, 0.06994, 0.081127, 0.12886, 0.120541, -0.060364, -0.207731, 0.008624, -0.324198, 0.143884, -0.471486, 0.138601, 0.14128, 0.140326, 0.085118, 0.063199, 0.080723, 0.125504, 0.122746, -0.063946, -0.21106, 0.009215, -0.325659, 0.140036, -0.469482, 0.143387, 0.119509, 0.140089, 0.084128, 0.083706, 0.078247, 0.126667, 0.126318, -0.061153, -0.208466, 0.012463, -0.316602, 0.134823, -0.469896, 0.141011, 0.143702, 0.143149, 0.085565, 0.074536, 0.075156, 0.127434, 0.124612, -0.064273, -0.211437, 0.010526, -0.323367, 0.142115, -0.467501, 0.141965, 0.14594, 0.132855, 0.084492, 0.083191, 0.077144, 0.126539, 0.126031, -0.055084, -0.205376, 0.008871, -0.324648, 0.143412, -0.471686, 0.138538, 0.141555, 0.140297, 0.087353, 0.055606, 0.081114, 0.127058, 0.127746], "mulliken_charges": [0.013329, -0.530116, -0.424679, -0.64356, 0.736664, -0.730905, -0.170671, 0.503122, -0.63685, 0.966132, -0.106899, -0.015288, -0.207932, -0.369832, -0.399993, -0.16697, -0.666604, -0.457384, -0.222251, 0.253806, -0.862032, -0.262668, -0.027142, -0.121691, 0.065199, -0.519743, -0.444852, 0.030782, -0.226742, 0.24432, 0.140789, 0.333864, 0.211381, 0.301695, 0.187509, 0.209314, 0.242975, 0.218179, 0.294873, -0.20667, -1.031998, 0.344671, 0.466831, 0.054196, -0.428841, -0.198645, 0.115872, 0.258202, 0.305676, 0.030049, 0.308317, 0.214773, 0.362079, 0.058364, 0.323338, 0.205212, 0.037158, 0.20333, 0.147443, 0.167111, -0.127703, 0.265113, 0.37843, 0.077713, 0.307724, -0.256032, 0.237524, 0.319818, 0.270736, 0.217879, -0.062237, -0.985401, 0.591268, -0.31514, 0.373337, -0.542412, 0.820001, -0.243357, -0.255117, -0.317486, 0.219461, 0.224318, 0.444015, -0.583146, 0.393156, -1.138852, -0.156892, -0.302202, 0.013088, -0.541356, 1.189736, -0.192554, -0.283014, -0.216509, 0.362982, 0.346548, 0.295493, 0.338752, 0.292889, -0.953082, -0.193724, -0.312732, 0.385692, -0.523138, 0.842414, -0.238324, -0.24542, -0.235311, 0.34097, 0.216762, 0.306122, 0.282481, 0.338685, -1.094806, -0.199579, -0.296903, 0.374399, -0.516977, 0.865314, -0.24535, -0.279616, -0.248444, 0.299198, 0.369236, 0.31114, 0.322739, 0.307097, -0.831894, -0.235478, -0.315379, 0.37447, -0.488025, 0.825722, -0.24416, -0.253473, -0.233577, 0.338123, 0.177495, 0.275176, 0.343936, 0.261864, -1.085968, -0.193123, -0.303411, 0.325082, -0.52346, 0.937273, -0.249665, -0.264916, -0.232914, 0.297699, 0.367527, 0.307204, 0.317727, 0.30267, -0.805632, -0.128994, -0.318553, 0.378662, -0.510571, 0.817076, -0.23748, -0.244134, -0.236478, 0.310231, 0.137851, 0.313208, 0.294158, 0.319124], "n_basis": 4170, "n_scf_steps": 17, "nl_energy": 77.00773157740616, "num_atoms": 169, "num_ecp_electrons": 0, "num_electrons": 736, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/methoxyalkylamine_mol1259_solv5_0_1/step0/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "12641110053191514808953942371417191294084947316174263280522412754044456464428078137440329046609743634573173601974708342429288096401812639266474458670538125", "id": "MD_1264111005319151480895394"}

PO_1000814807949685156740313

10008148079496851567403131469976253326502105478879246429743439676529500973633784258212398503620983441462091436949620167960995190279768645959704604927727055

2025-06-19T02:21:47

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-16,056.194688

[ [ -2.6951033498590906, 0.7499801013026383, 0.11220305323556296 ], [ -1.8310409244570007, 1.3209289281347907, 0.5193642145875988 ], [ 0.48584823685523115, -2.663683387003398, -1.0395148782692796 ], [ 0.8570545746769321, -1.1060495823452496, -0.6322791549199623 ], [ 0.24463133105501952, 0.29796563055439385, -0.5792893832700943 ], [ 0.01151283517882062, 1.031247341166606, 1.4085603579877044 ], [ 0.035337038816309944, 0.4481988505259965, -0.46194062662492114 ], [ 0.42776438955111173, 0.02874143880301653, 0.709975841410995 ], [ 2.4639959196047334, -0.10732932113879429, -0.03707952698173796 ] ]

null

2.900319

1.770499

null

CO_7277379391207187033346071

7277379391207187033346071465234067325576542946827284353501750328226708303639547097810835841253039511949468563751086035919519892789471337094578009651155213

10444932899973110885234373946932001187431821466749017674238158798496739794356871840186026848093627515766298535239335601348915809348803167456343701739796634

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 0.222684, -0.026978, -0.067424 ], [ -0.86812, -1.067718, -0.00485 ], [ -0.88561, 1.065361, 0.011943 ], [ -1.198282, -1.557566, -0.894993 ], [ -0.919301, -1.701624, 0.904815 ], [ -0.837787, 1.577406, 0.922485 ], [ -0.98807, 1.714303, -0.834717 ], [ -1.888424, 0.018237, 0.021587 ], [ 1.76482, -0.00015, 0.005731 ] ]

[ false, false, false ]

C3H4OS

A4B3CD

[ "C", "H", "O", "S" ]

[ 0.3333333333333333, 0.4444444444444444, 0.1111111111111111, 0.1111111111111111 ]

[ 6, 6, 6, 1, 1, 1, 1, 8, 16 ]

9

4

0

[ 0, 0, 0 ]

[ "OMol25_train_data0001_521134" ]

null

data/MD/8428/MD_7443117403936497492348428.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C3H4O1S1", "data_id": "ani2x", "homo_energy": [-9.015703628979379], "homo_lumo_gap": [8.767671845367271], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [23.000001997972, 23.000001997972, 46.000003995944], "lowdin_charges": [-0.803484, -0.137383, -0.157732, 0.113818, 0.132795, 0.098415, 0.11427, -0.154315, 0.793617], "mulliken_charges": [0.171516, -0.098161, -0.206504, 0.207452, 0.206331, 0.234365, 0.248041, -0.405048, -0.357992], "n_basis": 233, "n_scf_steps": 13, "nbo_charges": [-0.1564, -0.14825, -0.12274, 0.21972, 0.20924, 0.19316, 0.19734, -0.54068, 0.1486], "nl_energy": 4.961073559634793, "num_atoms": 9, "num_ecp_electrons": 0, "num_electrons": 46, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "ani2x/ani2x_009_246931_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "7443117403936497492348428881191938264968183590353706942760141266135501511955110235561046582455197403209712023959579655075680034204683018291059104468826130", "id": "MD_7443117403936497492348428"}

PO_1000894962860366388772146

10008949628603663887721463578677923654630261531981069552293037494734725707960668717620687230318942990416476907343428111721468979124563545032907233827124791

2025-06-19T00:39:38

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-33,219.008872

[ [ 0.3035581403049533, -0.46681003926805414, 0.2412274987460323 ], [ 0.2924366270566912, 0.0180345931037721, -0.3327779585981126 ], [ -0.3122618393806881, 0.43660595118871603, 0.37061750373144786 ], [ -0.1704174097459581, -0.5804213372329571, 0.12149301529819627 ], [ 1.0245957425222514, -0.095415445258735, -1.295912760982144 ], [ -0.24250235463333947, 0.02410717927268823, 0.9700758044219718 ], [ -0.15078137920678716, 0.0077217432825749345, -0.14118499304636165 ], [ 0.20362171832969034, -0.3317661265839732, 0.4370292576450049 ], [ 0.4572638924671761, -0.241252335604437, -0.03068658133484814 ], [ -0.9974977529834463, 0.45906495036702016, 0.4766519657988368 ], [ 0.10311029480022162, 0.1139335086372918, 0.10143902619771392 ], [ -0.010906569007823854, 0.22944454344878537, -0.16372359358452188 ], [ 0.040032079229939184, -0.0667954139561191, 0.01296885100848758 ], [ 0.04433276381105153, 0.08813742299308383, -0.14901929923379764 ], [ 0.02701638271833217, -0.086427433574057, -0.2140048106945331 ], [ -0.06033284283038877, 0.2593608736406852, -0.23655822078801536 ], [ -0.4319044830167005, 0.16577862507372584, 0.051627189716104575 ], [ -0.07393469948476017, 0.08460817226246287, -0.18443532234515855 ], [ -0.031235100524502294, -0.03136910643134009, -0.002255886083259386 ], [ 0.024319346721503557, 0.039995158185768216, -0.020139092621517113 ], [ -0.011673117761941649, -0.02401724207734698, 0.006439893994143434 ], [ -0.0016301823709024175, 0.00016845869178841458, -0.008149729146969004 ], [ 0.006450795472366617, 0.015651694514799225, -0.014546428604756436 ], [ -0.015573173018352064, -0.041415024302270564, 0.018554984422727763 ], [ 0.006736547899188417, -0.003630963579325929, 0.012255524093808432 ], [ -0.00464099582111715, 0.009349920192860822, 0.0006316172500723737 ], [ -0.0014889773746719574, -0.0020803311462124848, -0.0014468112796577634 ], [ 0.007204128755242158, -0.007612471390007665, 0.0021527848387429722 ], [ -0.008223262702908393, 0.01997022255319197, 0.012754420988720275 ], [ -0.018441907297195796, -0.022996051246997124, -0.06064883143265976 ], [ -0.019753170008003057, 0.025705788494397096, 0.03924079646155087 ], [ 0.03439231259972363, -0.047035044858723375, 0.01097573168806055 ], [ -0.02146382791390207, 0.022486664250398823, -0.004717717545216146 ], [ -0.0012270847869801395, -0.0020712808624045605, 0.004030050242015149 ], [ 0.004496654078794171, -0.025786006919058243, 0.009766027559756993 ], [ -0.022740380729423255, 0.04567714233306506, -0.02644636910463419 ], [ 0.013781113980248814, 0.017490033413283913, -0.0025269317988933096 ], [ 0.0004971485446307668, -0.007816874106692325, -0.005803700180100007 ], [ -0.0026056075615417448, 0.0005757728852121117, 0.0010830515770597032 ], [ 0.0026499848054408297, 0.008611859263911156, 0.004708101618670227 ], [ 0.014740444063888818, -0.007761749650771329, -0.010738110316035438 ] ]

null

1.654778

0.246452

null

CO_4311423658698456985286600

4311423658698456985286600139999988902429212187090629650765693554080202524646655162972157160223352177104716932220268115780754229688930581024627664309913242

563763221168741445649813990188022768217726364841697686250133233662621813341049641266394232370654731800544524141625457465503829235375966139125851186831591

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 3.354184, -0.766947, 2.83393 ], [ 3.516183, -0.333738, 1.747917 ], [ 4.349459, 0.705685, 1.420757 ], [ 3.519238, 1.50341, 0.564461 ], [ 2.779589, 0.422537, -0.22821 ], [ 1.395904, 0.736277, -0.759269 ], [ 0.252097, 0.766907, 0.347146 ], [ 0.020647, 1.840032, 1.176975 ], [ -0.591615, -0.304355, 0.452042 ], [ 2.89103, -0.742595, 0.620301 ], [ 4.116912, 2.14048, -0.075287 ], [ 2.859871, 2.081461, 1.218327 ], [ 3.409388, 0.199058, -1.094492 ], [ 1.124548, -0.016402, -1.49334 ], [ 1.469584, 1.717329, -1.233661 ], [ 0.787312, 2.38787, 1.353175 ], [ -0.698346, -0.559746, 1.376568 ], [ 0.283595, 1.381169, -3.313668 ], [ -0.176907, 0.883586, -4.483873 ], [ 0.003499, 1.618691, -5.636797 ], [ -0.469404, 1.094446, -6.831498 ], [ -1.11114, -0.136025, -6.853435 ], [ -1.279866, -0.849991, -5.675049 ], [ -0.808125, -0.343126, -4.472653 ], [ 0.502003, 2.577268, -5.592841 ], [ -0.33453, 1.652215, -7.748607 ], [ -1.479607, -0.537522, -7.78759 ], [ -1.78296, -1.807605, -5.687972 ], [ -0.92483, -0.881527, -3.541722 ], [ -0.153, -0.770252, 3.378452 ], [ -1.209375, -1.073108, 4.172675 ], [ -1.176991, -2.246747, 4.895198 ], [ -2.26292, -2.54601, 5.705292 ], [ -3.348406, -1.683075, 5.773367 ], [ -3.349822, -0.510764, 5.03031 ], [ -2.26939, -0.19223, 4.219576 ], [ -0.320531, -2.902333, 4.819668 ], [ -2.258487, -3.458882, 6.285765 ], [ -4.192315, -1.924481, 6.405252 ], [ -4.195542, 0.162056, 5.079082 ], [ -2.240934, 0.716981, 3.633727 ] ]

[ false, false, false ]

C16H17BF2O5

BC16F2H17O5

A17B16C5D2E

[ "B", "C", "F", "H", "O" ]

[ 0.024390243902439025, 0.3902439024390244, 0.04878048780487805, 0.4146341463414634, 0.12195121951219512 ]

[ 8, 6, 8, 6, 6, 6, 5, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 9, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 9, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1 ]

41

5

0

[ 0, 0, 0 ]

[ "OMol25_train_data0001_96501" ]

null

data/MD/4865/MD_1996361033550153967834865.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "B1C16F2H17O5", "data_id": "elytes", "homo_energy": [-9.405289042690246], "homo_lumo_gap": [9.95468692652222], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [88.000007512939, 88.000007512939, 176.000015025877], "lowdin_charges": [0.194673, -0.55889, 0.051841, -0.078615, -0.27047, -0.018378, -0.64879, 0.172397, 0.169477, 0.099017, 0.139879, 0.128406, 0.155283, 0.107268, 0.116879, 0.083836, 0.080158, 0.046043, -0.276769, -0.01712, -0.083963, -0.096332, -0.080786, -0.011462, 0.11668, 0.104485, 0.100903, 0.105639, 0.119616, 0.050595, -0.274572, -0.010709, -0.081521, -0.09584, -0.080781, -0.01083, 0.121167, 0.104985, 0.100718, 0.105053, 0.120832], "mulliken_charges": [-0.477553, 0.613993, -0.35509, -0.409381, 0.095216, -0.395384, 0.763162, -0.639788, -0.571564, -0.354639, 0.314997, 0.205809, 0.362313, 0.097367, 0.259794, 0.278914, 0.25897, -0.181349, 0.466936, -0.598708, -0.303271, -0.597398, -0.346915, -0.3906, 0.404562, 0.353198, 0.367656, 0.355673, 0.468642, -0.279476, 0.486817, -0.591913, -0.28492, -0.601656, -0.297419, -0.438664, 0.429397, 0.360556, 0.367921, 0.358066, 0.445728], "n_basis": 1062, "n_scf_steps": 13, "nbo_charges": [-0.5422, 0.96605, -0.50741, -0.0965, 0.0879, -0.79207, 1.13508, -0.89218, -0.90805, -0.49629, 0.21186, 0.1573, 0.18183, 0.2527, 0.23969, 0.48602, 0.50957, -0.33487, 0.39786, -0.28798, -0.18775, -0.23083, -0.18591, -0.28671, 0.2291, 0.21745, 0.21738, 0.21876, 0.23533, -0.33675, 0.39251, -0.28238, -0.18743, -0.22972, -0.18768, -0.2891, 0.2361, 0.21788, 0.21676, 0.21776, 0.23695], "nl_energy": 18.414007811767107, "num_atoms": 41, "num_ecp_electrons": 0, "num_electrons": 176, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/cyclic_carbonate_mol468_solv3_0_1/step5/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["Old DensityContainer found on disk!Will remove this file -If you want to keep old densities, please start your calculation with a different basename.", "B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "1996361033550153967834865793631191747403327970057561083750883900152853549489469680973423029208747242263592739863417360992290295534201400139724799839945718", "id": "MD_1996361033550153967834865"}

PO_1000812945182604418642498

1000812945182604418642498816039441847338399515685242002435988891629722731521393630561869023641299707808299734420329678136711170331583978305155260417373465

2025-06-19T00:39:43

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-82,462.758133

[ [ -0.4805199851074497, 0.40753551400045457, 0.8821238094028162 ], [ 0.9240752172869076, 0.5021121110787427, -2.502593220318714 ], [ -0.624421348847866, -0.43983937076736546, 1.3457109706159744 ], [ -0.4918101113137015, -0.14268219795176806, -0.3128109756351473 ], [ 0.5312142756823989, -0.06273296781183695, 0.4261982276537369 ], [ 0.14305577926918042, 0.14820148267879066, -0.04325912247226938 ], [ -1.4660152105671729, 0.31682158833580226, -1.0994227177151654 ], [ 1.2598177094748535, 2.393332434917934, -0.5479721617044485 ], [ 0.00018614788286753996, -1.3759840671093482, -2.280216434303247 ], [ -0.05176402383663234, 1.0584304342264457, -0.05373122643524577 ], [ 0.3620730587974923, -0.8237992039805789, -0.7405611212736749 ], [ 0.6703833694326125, -0.9609964157240739, 0.8678379878340743 ], [ 1.605113033332399, 2.4579158258140223, -0.3857021156903732 ], [ 0.8361676509337181, -1.3730864336287993, 0.6396811557893687 ], [ -2.5777073363342615, -0.28722119532410634, 0.21457523568476783 ], [ -0.036536921329799216, -0.15859403670397804, 0.11921841158251593 ], [ 0.00294638160015036, -0.432358334180841, 0.554982120734357 ], [ -0.560751676661909, -0.8532427082655819, 0.40098840499642746 ], [ -0.025827658793401535, -0.3689926692555228, -0.11770763125139762 ], [ 0.16993404231530757, 0.5115803020259115, 0.18195929839268485 ], [ 0.034040997037361465, 0.5529477094940562, -0.13096033207022467 ], [ -0.43147927394392926, -0.44541521976818754, 0.662061787737427 ], [ 0.028272675239419703, -0.7292932608224733, 2.521368651143059 ], [ -0.09575277401884855, 1.1478652359722223, -0.4742849566285948 ], [ 0.16383399676256513, -0.39663701825716396, 0.10047527381630411 ], [ 0.2117298470243831, 0.03422781340710118, -0.3636142809923282 ], [ -0.1719362633416096, -0.14518521848946433, 0.044049531065517164 ], [ -0.14404992209224068, -0.29172006055178534, 0.7756037173338248 ], [ 1.443884335598973, 3.7157096141502617, -2.144664368752178 ], [ -0.35244329971552507, -0.5890313967245201, -0.25842967142774365 ], [ 0.4877204628959285, -0.461652457360946, -0.30907454539621876 ], [ -0.47962796650963124, 0.2730376008247403, 0.06133768144340384 ], [ -0.627846572736763, -0.3311578035302928, 0.1566317192017382 ], [ -0.136027102606851, -2.8788795441482833, 1.2312580991010689 ], [ 0.23486247528157259, 1.5684609265723173, 1.6573423754541332 ], [ -2.782243236172686, 0.044666647292670024, 1.2522862278405134 ], [ 1.272245497493415, 0.7061535363200254, -0.888917950017146 ], [ -0.12811607469531597, -1.0653740587898075, 0.5127460402868528 ], [ -2.0885630992447317, 0.406474676756378, 0.22842381541703935 ], [ 0.13742341741662592, 0.7617518465892595, -0.900274822066481 ], [ 2.427434007150328, -1.8957010370771876, -1.2359861524817701 ], [ 0.31724546043482904, -0.32736342062175333, 0.1663859711081315 ], [ -0.154008216760849, 0.2611972070785534, -1.3146466941983466 ], [ -1.205521148834015, -0.23187351620987134, 1.8670290694868104 ], [ 0.25581953872429797, -0.3541708754814969, 0.2535938888164878 ], [ -0.09748574910186483, -0.11828103872152357, -0.039444376425162075 ], [ 0.0713344912402629, -0.3183921211088797, -0.7613496746025448 ], [ 0.08227083362493215, 0.050773480558268407, -0.22459199724365794 ], [ 0.046298320903518056, -0.13633028711441644, -0.32625244686226346 ], [ -0.03250429998442954, 0.24008849995997814, 0.031139095525244367 ], [ 0.12788678369815953, 0.03618570861157123, -0.0022110460407564867 ], [ 0.09966213666940234, 0.17887788244435487, 0.4624051735790165 ], [ 0.10700865312841804, 0.0034782400400672014, 0.2890764006605967 ], [ 2.128535734565114, 0.06643083150044758, -0.12781458711596452 ], [ -1.3203281127029054, 0.8722838369105832, -1.3461046579616192 ], [ 1.0855199391241805, 1.5591124976194022, -0.5197056571130797 ], [ -1.1661850672821452, -1.6116319630436606, 0.9071711383281198 ], [ 0.5947006796212455, -0.508255916810579, 1.6408902964650707 ], [ -1.4797641857554902, 0.7245412447585078, 0.45041293046871134 ], [ 0.03569056552755699, 0.09539081408859866, -0.015577646738188934 ], [ -0.23891345430489355, -0.2831811692010756, -0.19316920617427544 ], [ 0.29898281046351066, -0.21427925026659503, -1.4235243851993025 ], [ -0.2981950758177516, -0.2602700157868449, 0.03211164108012663 ], [ 0.128977085786679, 0.027492808169925477, 0.10383298053111122 ], [ -0.2542009263184909, 0.5183183925871127, -0.3365186054465425 ], [ 2.35802516947847, -0.14463248269030873, -0.404127516504033 ], [ 1.348090835302989, -0.41164290303137385, 1.4327712555697139 ], [ -0.8339585075094441, 0.8648122619844033, -0.6688152534966881 ], [ -0.445051202955254, -0.20127090711058193, 0.16709230462168634 ], [ -0.8581333582224233, -0.35867318598767095, -0.24144907643312516 ], [ -0.17305253357400976, -1.3858531959136215, 0.004406099818647834 ], [ -1.062051216236488, 0.2928224468260711, 0.34605868444350396 ], [ 1.361049761852528, -0.3872821615458624, -0.9325831011311617 ], [ -1.4830825031669062, 2.5794426768323637, 2.3651347844743995 ], [ 0.991269255107112, -0.3947920459120246, -1.2814305585391839 ], [ 0.3187950130045336, -0.2202865304103062, -0.5072377084601204 ], [ 0.34078298604828894, -1.2838412250443854, 1.710133400814697 ], [ -0.6017984675417446, -0.9608443092496203, -0.06040642780839524 ], [ 2.1703785390435106, 2.0082301576401718, -0.36001787304208704 ], [ -0.20472410460397608, 0.48208959228331966, 1.1638425350158386 ], [ 0.15227601300883906, 0.12255806915177432, -0.9203073681649868 ], [ -1.0468295130466991, -0.46303170004444694, -0.42199627344143825 ], [ -0.7334272864841455, -1.1148164277193715, 0.06245045497524185 ], [ 1.0235246722868236, 0.3437580611618758, -0.1085467899992285 ], [ 0.20849503904992228, -0.23681461121452851, -0.6217256498247818 ], [ -0.5293590189238414, 1.379179074403881, 0.20097101361531022 ], [ 0.7385223905797387, -1.1672541834790235, 0.15822246084718225 ], [ 0.7160957358816344, 1.812488768247963, 0.05227294803462683 ], [ 0.15636473582940444, -1.2174503484900672, 0.3836291378997547 ], [ -1.669715707503646, -1.8125026522060774, 0.8986434569880356 ], [ 0.2349033044028424, 1.9191374154846803, 0.28499667670177214 ], [ 0.5920365537473549, -0.16146889020880556, -0.38529994370365855 ], [ -0.4996068279700944, -0.08344526221521165, -0.6417870437029252 ], [ -0.2523841332661172, -0.06470238155933528, -0.016379008231726982 ], [ -0.2771782599330671, -0.12847644054148608, -0.3295470587007506 ], [ 0.44741754363862374, -0.030467626173176873, -0.017182889406552472 ], [ -0.3383140069190066, -0.23097548123020317, 0.02374743049132323 ], [ -0.2729221582841222, 0.36270786421572426, -0.5232483290032113 ], [ 0.7032107542645715, 0.5912792609653132, -0.5092311877350172 ], [ -0.3845030045078903, -0.22788599201734, 0.28408300941370845 ], [ -0.06143486915020485, -0.4058106121819715, -0.0733872087364478 ], [ 0.16364121543304289, 0.12162892382151642, -0.08481591741350841 ], [ 0.16014348642954843, -0.5676220247796667, 0.293591309573208 ], [ -0.15301186278890383, 0.6760967210408344, 0.29046119692734335 ], [ -0.7318392702082572, 0.034974153288852415, -0.2028427768574037 ], [ 0.24220837467578316, -0.4184908311278802, -0.47504574611119843 ], [ 0.19747055924225995, 0.49217381959423245, 0.18545743877271606 ], [ -0.3149927625197293, -0.201630707314014, 0.1595218964825587 ], [ -0.02313257683512235, -0.5692047445826447, -0.29989138696693246 ] ]

null

4.526686

1.236108

null

CO_1221433047553618295675263

12214330475536182956752634390027031519091774449428241043110059247640171797490474643380113999156976462876121288232087464199580954920958000529165408566840319

13242431992712413487198366674657629270321835614503890719606814609823595171956911031113892265373209727833378021057540836598007383198449589332443579621479283

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 5.32701, -9.53392, 6.97887 ], [ 3.86898, -9.4118, 6.58285 ], [ 2.95615, -9.82371, 7.25455 ], [ 6.12525, -9.47646, 6.23886 ], [ 5.40861, -8.63588, 7.59123 ], [ 5.42161, -10.41605, 7.61211 ], [ 3.6623, -8.78644, 5.3913 ], [ 2.30684, -8.52715, 4.7008 ], [ 1.62188, -9.78476, 4.2157 ], [ 1.37462, -10.06756, 3.04567 ], [ 2.48181, -7.4951, 3.51036 ], [ 3.0839, -6.13365, 3.76261 ], [ 3.18661, -5.2697, 2.50225 ], [ 4.31721, -4.95094, 2.06187 ], [ 2.19428, -4.6768, 2.04234 ], [ 4.45041, -8.43608, 4.86572 ], [ 1.65438, -7.97821, 5.37982 ], [ 1.5697, -7.24181, 2.97 ], [ 3.1152, -7.95683, 2.7529 ], [ 4.10189, -6.31781, 4.10596 ], [ 2.50985, -5.67303, 4.5666 ], [ 1.78685, -10.31706, 6.03885 ], [ 1.37239, -10.64328, 5.17751 ], [ 0.49587, -11.81045, 5.23128 ], [ 0.12225, -11.96947, 4.21973 ], [ 0.96532, -12.68149, 5.68846 ], [ -0.35281, -11.53667, 5.85807 ], [ 0.48567, 3.16362, -8.73816 ], [ 1.93025, 2.83674, -8.5154 ], [ 2.80571, 3.53017, -9.06044 ], [ 0.29127, 3.99778, -9.41231 ], [ -0.02912, 2.24066, -9.00507 ], [ 0.18494, 3.5448, -7.76226 ], [ 2.26325, 1.97706, -7.59716 ], [ 3.63248, 1.49619, -7.42558 ], [ 3.58195, 0.04993, -6.84005 ], [ 2.49596, -0.39542, -6.40346 ], [ 4.35238, 2.61092, -6.44914 ], [ 4.00344, 2.57038, -4.96325 ], [ 4.67078, 1.72657, -4.07393 ], [ 2.8319, 3.33421, -4.4783 ], [ 4.27296, 1.66135, -2.7621 ], [ 2.45143, 3.20174, -3.16324 ], [ 3.20905, 2.39704, -2.34828 ], [ 1.52554, 1.41762, -7.19356 ], [ 4.16426, 1.5548, -8.37524 ], [ 4.07111, 3.61756, -6.75844 ], [ 5.43309, 2.49267, -6.52778 ], [ 5.53817, 1.16016, -4.37927 ], [ 2.25284, 3.86893, -5.21665 ], [ 4.74855, 0.98318, -2.06907 ], [ 1.501, 3.6264, -2.87556 ], [ 2.84193, 2.23545, -1.34553 ], [ 4.68805, -0.66856, -6.73186 ], [ 4.83221, -2.01689, -6.16955 ], [ 6.15037, -2.21214, -5.53714 ], [ 7.11139, -1.50233, -5.90601 ], [ 4.62017, -3.01449, -7.35802 ], [ 5.59903, -2.9711, -8.41068 ], [ 5.56416, -0.29454, -7.06749 ], [ 4.04774, -2.13073, -5.42138 ], [ 3.57477, -2.78213, -7.5611 ], [ 4.6642, -4.01424, -6.92598 ], [ 6.43467, -3.25896, -8.03592 ], [ 5.4337, -3.836, -4.38662 ], [ 6.17902, -3.18803, -4.59814 ], [ 7.49871, -3.64325, -4.18037 ], [ 8.38558, -3.07195, -4.45458 ], [ 7.60002, -3.62332, -3.09528 ], [ 7.829, -4.63427, -4.49165 ], [ -0.28769, -0.87565, 1.50808 ], [ -1.91077, -0.97331, 1.45462 ], [ 0.44108, 0.17385, 1.95494 ], [ 0.11947, 1.24394, 2.69119 ], [ -0.69706, 1.29581, 3.61014 ], [ 1.30241, 0.32555, 1.44978 ], [ 0.90186, 2.5179, 2.32047 ], [ 0.92944, 2.94391, 1.0172 ], [ 1.55099, 4.10511, 0.72678 ], [ 2.26836, 4.83552, 1.68498 ], [ 2.19234, 4.42822, 3.02608 ], [ 1.58424, 3.23544, 3.32919 ], [ 3.0083, 6.12453, 1.30911 ], [ 0.37719, -1.98883, 1.03655 ], [ -0.10795, -2.82952, 1.3158 ], [ 2.59419, -1.20598, 0.35463 ], [ 2.12181, -0.13019, -0.08884 ], [ 1.76986, -2.16981, 0.86984 ], [ 2.16715, -2.94693, 1.37812 ], [ 4.16251, -1.38059, 0.44061 ], [ 4.93162, -0.13465, 0.71714 ], [ 5.58521, 1.85613, 2.30824 ], [ 4.72807, 0.61118, 2.10435 ], [ 0.49837, 2.34626, 0.22765 ], [ 1.65519, 4.47481, -0.28261 ], [ 2.55767, 5.05711, 3.82447 ], [ 1.60773, 2.89775, 4.35477 ], [ 3.83651, 5.84611, 0.65747 ], [ 2.19672, 6.69969, 0.86342 ], [ 3.46902, 6.68082, 2.12542 ], [ 4.36438, -2.10372, 1.23082 ], [ 4.45417, -1.86209, -0.49276 ], [ 5.995, -0.23923, 0.50175 ], [ 4.62782, 0.53088, -0.09087 ], [ 5.30621, 2.48304, 3.15514 ], [ 6.62569, 1.65734, 2.5651 ], [ 5.54331, 2.40376, 1.36672 ], [ 3.70869, 0.99561, 2.07007 ], [ 4.80989, 0.0019, 3.00446 ] ]

[ false, false, false ]

C37H53N8O10S

A53B37C10D8E

[ "C", "H", "N", "O", "S" ]

[ 0.3394495412844037, 0.48623853211009177, 0.07339449541284404, 0.09174311926605505, 0.009174311926605505 ]

[ 6, 6, 8, 1, 1, 1, 7, 6, 6, 8, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 7, 6, 1, 1, 1, 6, 6, 8, 1, 1, 1, 7, 6, 6, 8, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 6, 6, 8, 6, 8, 1, 1, 1, 1, 1, 1, 7, 6, 1, 1, 1, 6, 16, 7, 6, 8, 1, 6, 6, 6, 6, 6, 6, 6, 7, 1, 6, 8, 7, 1, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

109

5

0

[ 0, 0, 0 ]

[ "OMol25_train_data0036_79177" ]

null

data/MD/8904/MD_1042380413936032600928904.json

null

{"basis_set": "def2-TZVPD", "charge": -1, "composition": "C37H53N8O10S1", "data_id": "biomolecules", "homo_energy": [-5.3819767734434505], "homo_lumo_gap": [7.14971004374442], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [214.000070995735, 214.000070995735, 428.000141991471], "lowdin_charges": [0.004694, -0.548659, 0.04065, 0.079643, 0.087738, 0.08314, 0.135206, -0.139609, -0.490612, 0.045638, -0.159005, -0.143731, -0.716886, -0.073002, -0.078648, 0.130324, 0.150377, 0.123623, 0.121492, 0.093335, 0.116475, 0.06977, 0.018739, -0.04013, 0.081375, 0.078329, 0.077479, 0.004621, -0.574057, 0.008801, 0.085452, 0.084392, 0.083874, 0.088875, -0.12425, -0.402171, 0.029398, -0.065107, -0.187161, -0.052743, -0.016018, -0.080892, -0.093101, -0.10012, 0.141342, 0.143154, 0.104344, 0.10686, 0.106802, 0.096342, 0.091574, 0.101255, 0.085672, 0.127911, -0.204317, -0.456874, 0.044245, -0.164644, -0.032757, 0.146416, 0.160331, 0.126518, 0.114696, 0.082763, 0.15185, 0.057779, -0.078586, 0.082879, 0.08375, 0.080967, -0.840794, 0.666529, 0.107152, -0.424027, 0.070524, 0.088227, -0.125617, -0.043113, -0.056619, -0.252089, -0.05092, -0.017298, -0.045335, 0.022846, 0.120916, -0.373356, -0.022161, 0.116265, 0.08736, -0.099853, -0.202522, -0.122588, -0.218634, 0.12819, 0.10488, 0.106125, 0.116457, 0.077484, 0.078691, 0.069286, 0.108616, 0.119158, 0.112628, 0.070255, 0.06288, 0.062169, 0.069499, 0.083373, 0.107604], "mulliken_charges": [-1.168152, 0.780078, -0.722599, 0.343191, 0.29902, 0.319582, -0.183545, 0.172047, 0.468012, -0.698152, -1.281284, -0.164994, 0.274377, -0.777194, -0.884997, 0.284451, 0.251681, 0.483187, 0.342976, 0.241628, 0.350631, 0.155331, -0.039316, -0.962908, 0.362735, 0.273704, 0.314767, -1.177191, 0.747929, -0.696908, 0.318183, 0.325619, 0.296568, -0.122701, 0.020127, 0.108947, -0.753721, -1.627149, 0.367723, -0.2579, -0.508234, -0.69562, -0.71145, 0.402499, 0.266965, 0.53515, 0.601917, 0.583511, 0.403074, 0.351253, 0.391246, 0.405138, 0.231536, -0.042824, 0.006443, 0.173317, -0.675726, -0.893417, -0.556508, 0.312927, 0.483927, 0.513753, 0.398576, 0.328452, 0.275951, -0.064257, -1.014155, 0.347714, 0.31356, 0.350406, 0.348458, -0.407929, 0.24114, 0.224467, -0.617077, -0.218751, 0.199348, -0.058474, -0.34729, 0.884247, -0.8302, -0.691045, -1.422373, -0.35244, 0.328849, 0.378066, -0.707122, 0.20465, 0.179975, -0.464481, -0.282578, -1.466625, 0.564342, 0.423691, 0.371032, 0.360304, 0.44247, 0.299774, 0.378005, 0.340463, 0.280216, 0.39964, 0.594312, -0.457695, 0.403018, 0.358029, 0.277169, -0.427603, 0.37111], "n_basis": 2588, "n_scf_steps": 2, "nl_energy": 43.614529379725425, "num_atoms": 109, "num_ecp_electrons": 0, "num_electrons": 428, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "pdb_fragments_300K/3ufr_ABS03_state0_1_1_114275396_ligstate0_-1_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["Old DensityContainer found on disk!Will remove this file -If you want to keep old densities, please start your calculation with a different basename.", "B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "10423804139360326009289044671970644241925837238264304354104405333802273443258637515616290297150845483527881959681321111264735104935494501256242482660395864", "id": "MD_1042380413936032600928904"}

PO_1000874545712178363466037

10008745457121783634660372836783028678410398432158324327654064748546861411893317364028263798894430934459291692590348051574735609671164924739244350828334685

2025-06-19T00:39:50

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-10,742.832701

[ [ -2.749732919806407, 4.480784251870773, 1.5160067157511965 ], [ 0.1540255459974585, -1.5165796090006516, -1.3527363562660102 ], [ -4.8441056327689545, -1.3778943454796921, -4.375931211794788 ], [ 4.732614415208125, -5.134139460896709, 1.2199743492311363 ], [ -3.153728024487682, 1.479380525712928, -1.5231622506530382 ], [ -4.450219592256996, -3.253246076525097, -0.3636426659733621 ], [ -0.04651542487077407, 0.9614775205837726, 1.1021784262905443 ], [ 2.1244613070792, -0.7282673905840182, 0.3554145695961472 ], [ 3.510657282492047, 9.71533548033093, 5.182662968909433 ], [ 8.26145253516275, -0.24594660468705984, 1.5261097121165976 ], [ -5.190197278757464, 4.976902041166711, -0.1649101577826347 ], [ -2.929553163052262, -10.492198781198136, -5.366883501280355 ], [ 4.580841001483028, 1.1343925001283153, 2.244919401855133 ] ]

null

12.143803

6.06599

null

CO_8515024959971943114230670

8515024959971943114230670728299502665768287026900610425717813853793617822466478313573410075794040572348012575049556739188663806316108498507990360411692959

4097619499694926473054405519160107074075037786846044754577812605129309551295460851722542592663539386989863020584114909164474257438926490311453007210241705

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 1.323295, -0.235353, -0.088541 ], [ 0.46834, -1.289237, 0.18811 ], [ -0.8874, -0.777748, 0.163336 ], [ -0.859285, 0.741875, -0.083134 ], [ 3.369536, -0.637485, 0.444861 ], [ 3.350301, 1.034696, -0.041286 ], [ 0.661535, -2.326928, -0.187853 ], [ -2.691674, 1.490048, 0.209395 ], [ 0.722695, 1.72603, 0.158239 ], [ 2.608658, 0.069168, 0.012753 ], [ -1.637807, 1.602818, 0.16729 ], [ 0.5427, 0.991707, -0.245679 ], [ -2.034619, -1.321179, -0.150316 ] ]

[ false, false, false ]

C4H5N3O

A5B4C3D

[ "C", "H", "N", "O" ]

[ 0.3076923076923077, 0.38461538461538464, 0.23076923076923078, 0.07692307692307693 ]

[ 6, 6, 6, 6, 1, 1, 1, 1, 1, 7, 7, 7, 8 ]

13

4

0

[ 0, 0, 0 ]

[ "OMol25_train_data0016_103043" ]

null

data/MD/8454/MD_5367497575246081210928454.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C4H5N3O1", "data_id": "ani2x", "homo_energy": [-8.66130253739802], "homo_lumo_gap": [8.575967630825605], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [28.999995988255, 28.999995988255, 57.999991976509], "lowdin_charges": [-0.347697, -0.0038, -0.281964, -0.38173, 0.163861, 0.239997, 0.123876, 0.116604, 0.007146, 0.070823, 0.181038, 0.138261, -0.026415], "mulliken_charges": [0.606863, -0.909332, 0.728165, 0.209099, 0.287284, 0.323191, 0.284069, 0.297329, 0.206739, -0.54663, -0.565385, -0.304569, -0.616823], "n_basis": 344, "n_scf_steps": 16, "nbo_charges": [0.4559, -0.50719, 0.43645, 0.37737, 0.41388, 0.45902, 0.24428, 0.39678, 0.36038, -0.8149, -0.65131, -0.59425, -0.57641], "nl_energy": 6.100076654821771, "num_atoms": 13, "num_ecp_electrons": 0, "num_electrons": 58, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "ani2x/ani2x_013_239531_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "5367497575246081210928454367223607023694726363251564670151775573254146640354613186348193363985326599900217047606501236539455125214235043622076728248329978", "id": "MD_5367497575246081210928454"}

PO_1000885027831836477534599

10008850278318364775345993390228988412682117753908330573166652440464822267706673838407489825524753962771467121721725863242220351457518628242599065901623477

2025-06-19T02:16:24

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-94,972.248794

[ [ -0.3799957574832755, 0.44816059250808127, -6.256749982747051 ], [ -4.545248857791882, 1.434540946008633, 1.892761288923692 ], [ -6.3418133431473995, -3.332074562712791, 2.3061272940012003 ], [ 0.8080014707952429, 3.5107324101320656, -2.9922822227870003 ], [ -2.044332048282385, 6.382396306982079, -2.2488192000012077 ], [ 3.9938300806186273, 2.4565906791451004, -1.5382716994703682 ], [ 3.902012637394213, 4.244311237447927, -4.482357972812011 ], [ -1.8834638706613305, -1.342850412445798, 1.578367953440036 ], [ 1.9762745825336643, -6.667296618730123, 0.4154029359990969 ], [ -13.959821552806963, 17.359646951482414, -0.3378361416495348 ], [ 9.31334588768825, -19.244560821591563, -1.6393562733596274 ], [ -0.487071207876844, -9.114898617703673, 1.9801493895551334 ], [ 1.749013625741809, 14.968158511890348, 0.7411819913117255 ], [ -3.5769053085439872, -6.548870929733874, -2.0481565645222393 ], [ 3.269547951656188, 3.1580081916640252, 2.766854719797256 ], [ 5.2300260351341255, 2.0174042143635824, -1.9301049196420068 ], [ -7.058149837147151, 12.084658489325715, 1.2746218654798673 ], [ 3.3850262306109453, -3.749271717476809, -0.4709697245412044 ], [ -2.6290192573570343, -4.462313291105672, 0.7871659176970524 ], [ 1.233679872772762, 2.033407070174543, 0.11255848256329236 ], [ 1.832662107966162, -0.9347546036023257, -0.12666643520196827 ], [ 4.667339551775871, 25.76343443137787, -26.915705252948072 ], [ -2.7270651984577827, -0.61778214292168, 0.5671023019475833 ], [ 0.19400872284159462, 0.03966631406672459, -1.0035276588366775 ], [ -1.9036496545197656, -26.630540734619313, 25.72652747685329 ], [ -0.16910686694409008, 0.6264886702111047, 0.19183855734417507 ], [ 0.5565195891182952, 4.168093963827087, -0.39286700940842534 ], [ -0.39112313284718586, -12.487563034808135, 6.730818863849732 ], [ 1.1388657571665832, 3.393152099918784, -1.7116586307466675 ], [ 0.5814020588965068, -1.9355079390753376, 0.6883702942801916 ], [ -1.1142472368587473, -3.8012338191158745, 2.2853739647882882 ], [ 1.6796825382353913, -2.580750648530877, 0.6504348984137998 ], [ -0.003924480738278392, -1.1711652430577915, -0.13463258756942426 ], [ 3.2847138104811164, 1.2660312949517316, -0.6686061199498312 ], [ 0.4387745226020558, 2.4425659788330436, 0.6791590079802067 ], [ 1.651072431391724, -2.4415890109803917, 1.4313991605535388 ], [ -1.670861905379093, -0.7344243089429628, 2.092351877147958 ] ]

null

37.549884

7.930932

null

CO_5700034422149985618241491

5700034422149985618241491882346528241914643164447723582817738525525752444760805466589057861284305481447418939052498551827460353015911654015107587277257927

12310953896469531066130477958256118984740831771672744161595144464037377607369480067573715713258511956066586312915273288473349636247399610949642261767691657

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -6.710029, -0.124356, -1.555184 ], [ -6.492256, 0.083253, -0.137359 ], [ -5.507956, -0.648618, 0.432042 ], [ -4.296804, -0.472892, 0.312562 ], [ -3.800773, 0.525048, -0.416227 ], [ -2.519845, 0.82962, -0.238444 ], [ -1.6698, -0.149557, 0.422184 ], [ -0.245796, 0.05068, 0.082605 ], [ 0.531254, 1.035376, 0.01081 ], [ 2.058227, 0.759441, -0.015187 ], [ 2.730604, -0.139408, -0.094476 ], [ 4.074514, -0.146812, -0.328593 ], [ 4.778003, 0.839899, -0.33996 ], [ 4.030422, 2.277172, -0.081631 ], [ 2.631598, 2.04998, -0.136778 ], [ 1.598543, 3.009434, 0.233493 ], [ 0.43876, 2.348013, 0.220594 ], [ -0.641828, 3.119946, 0.35807 ], [ 1.958733, 4.138713, 0.078181 ], [ 4.459939, 3.202339, -0.003386 ], [ 5.782688, 1.092919, -0.405647 ], [ 4.904229, -1.377076, -0.188746 ], [ 6.068215, -1.098553, -0.373081 ], [ 4.667136, -2.00082, -1.046446 ], [ 4.884101, -1.941106, 0.285503 ], [ 2.036111, -2.012908, -0.109355 ], [ -2.105801, -1.376374, 0.824661 ], [ -3.43446, -1.221215, 0.85676 ], [ -3.971618, -2.300717, 1.457889 ], [ -1.399229, -1.959856, 1.304862 ], [ -2.069709, 1.918558, -0.809499 ], [ -4.502068, 1.418927, -0.83553 ], [ -6.419465, 1.186646, 0.117458 ], [ -7.601851, -0.32637, 0.332932 ], [ -7.019369, -1.234271, -1.841129 ], [ -7.517746, 0.697468, -2.001659 ], [ -5.803942, 0.136595, -2.314251 ] ]

[ false, false, false ]

C17H15BrN2O2

BrC17H15N2O2

A17B15C2D2E

[ "Br", "C", "H", "N", "O" ]

[ 0.02702702702702703, 0.4594594594594595, 0.40540540540540543, 0.05405405405405406, 0.05405405405405406 ]

[ 6, 6, 8, 6, 6, 6, 6, 7, 6, 6, 6, 6, 6, 6, 6, 7, 6, 8, 1, 1, 1, 6, 1, 1, 1, 35, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

37

5

0

[ 0, 0, 0 ]

[ "OMol25_train_data0027_498233" ]

null

data/MD/5249/MD_1306201228123377265655249.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "Br1C17H15N2O2", "data_id": "geom_orca6", "homo_energy": [-8.230083703069873], "homo_lumo_gap": [7.417470082224194], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [91.000031021103, 91.000031021103, 182.000062042206], "lowdin_charges": [-0.154088, -0.345406, 0.027359, -0.485545, -0.051581, -0.000843, -0.193337, 0.198221, -0.175924, -0.21326, -0.49694, -0.35202, -0.007746, 0.12394, -0.145873, 0.141833, -0.401482, -0.045244, 0.280605, 0.05199, 0.09412, -0.025883, 0.165471, 0.090613, -0.188057, 0.789703, 0.003627, -0.059268, 0.21587, 0.106476, 0.200016, 0.172107, 0.135599, 0.189725, 0.113456, 0.134494, 0.107184], "mulliken_charges": [-0.860747, -0.370356, -0.362192, 0.705839, -0.082231, -0.394974, 0.410209, -0.317059, 0.569923, 0.387164, 0.257191, 1.373972, -1.051785, -1.025368, -0.32164, -0.143867, 0.487444, -0.715327, 0.400232, 0.461357, 0.393498, -2.736039, 0.19519, 0.547431, 1.418108, -0.189678, -1.183828, 0.01261, 0.038506, 0.48606, 0.016978, 0.191897, 0.400265, 0.185373, 0.28007, 0.281644, 0.254041], "n_basis": 975, "n_scf_steps": 17, "nbo_charges": [-0.66503, -0.08864, -0.47047, 0.31755, -0.2943, -0.17106, 0.05577, -0.26624, 0.12102, -0.17494, 0.09808, -0.13929, -0.10188, -0.25101, 0.17408, -0.55999, 0.55525, -0.62691, 0.45686, 0.20579, 0.21599, -0.42523, 0.17442, 0.21207, 0.08844, -0.02499, -0.17728, -0.21218, 0.17367, 0.24585, 0.27601, 0.21636, 0.18788, 0.19496, 0.22811, 0.23186, 0.21944], "nl_energy": 18.72336635688715, "num_atoms": 37, "num_ecp_electrons": 0, "num_electrons": 182, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "geom_orca6/geom_123080765_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["Old DensityContainer found on disk!Will remove this file -If you want to keep old densities, please start your calculation with a different basename.", "B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "130620122812337726565524955142527325677141401268210745240896325270569169648788549553901461260302201274069997668553913587910188301446093080120597933546544", "id": "MD_1306201228123377265655249"}

PO_1000822724007473550249460

10008227240074735502494600947449852156806288429423749082586481518988024366419769488927208492447521844326996606087260547582655241505151337390223184453705506

2025-06-19T02:16:48

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-7,357.090032

[ [ -0.4519661340051793, 0.08146427850261798, 0.4871612479163196 ], [ -0.057023781391049244, 0.0921716384225333, -0.17273870469855657 ], [ 0.1310524804144508, -0.2582467631351028, 0.18757232554801334 ], [ 0.11143496181943244, -0.1539762322351187, 0.10323021106067662 ], [ 0.2524699052740241, 0.08594761426603571, -0.6711885361591152 ], [ -0.17996026553454236, 0.3253564173432119, 0.2502928492196144 ], [ -0.21576190272701481, -0.23951267565269896, -0.3833259533921892 ], [ 0.15822163809410877, 0.10911001590007054, -0.09453638502182322 ], [ 0.1692673552154795, -0.06737375794468572, 0.3314950294462722 ], [ -0.21288740917665697, 0.18909714410344736, -0.01455213645420348 ], [ -0.24217695579279094, -0.1001619591615218, 1.1970701377959625 ], [ 0.5052598614936192, 0.08561239381067286, -1.2213679900934225 ], [ -0.13051954211112504, -0.011264209484438147, 0.34625465394118576 ], [ 0.1625897370051768, -0.1382239047350234, -0.3453666976866673 ] ]

null

1.324521

0.522125

null

CO_1111671679778167287818829

11116716797781672878188299262433693428734335123243233235107378249266872959981199186127852866234155208824091330921536605101844637917384924371152405611829848

4294688988728979117189237740371920730544847460530263719896749043206684050672806823419695501136566872589150531880210110664052949687644249959998967153561356

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 1.425448, 0.081569, -1.609247 ], [ 1.724014, 0.565064, -0.463317 ], [ 1.170878, 0.086222, 0.699547 ], [ 0.243223, -1.058265, 0.568378 ], [ -1.090069, -0.546451, 0.017528 ], [ -1.384242, 0.809049, -0.050584 ], [ 2.408175, 1.434452, -0.360041 ], [ 1.306275, 0.557681, 1.663914 ], [ 0.59382, -1.743312, -0.212087 ], [ 0.123856, -1.641638, 1.485982 ], [ -0.540437, -0.316051, -1.20948 ], [ -1.976219, -1.201844, 0.139178 ], [ -2.251241, 1.119783, -0.625642 ], [ -0.737176, 1.57206, 0.369454 ] ]

[ false, false, false ]

C5H8O

A8B5C

[ "C", "H", "O" ]

[ 0.35714285714285715, 0.5714285714285714, 0.07142857142857142 ]

[ 8, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

14

3

0

[ 0, 0, 0 ]

[ "OMol25_train_data0028_501223" ]

null

data/MD/1464/MD_6667500703420942870821464.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C5H8O1", "data_id": "trans1x", "homo_energy": [-7.100321378110194, -7.659814686157208], "homo_lumo_gap": [5.651940934191198, 6.923420157565783], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [22.999993978225, 22.99999416261, 45.999988140835], "lowdin_charges": [-0.124237, -0.371329, -0.162383, -0.228327, -0.212748, 0.099619, 0.109529, 0.092736, 0.11313, 0.115185, 0.265274, 0.131286, 0.086945, 0.08532], "lowdin_spins": [-0.097806, -0.021048, -0.114909, -0.013872, 0.001056, 0.199466, -0.000308, -0.006804, 0.001981, -0.004687, 0.029821, 0.004667, 0.009322, 0.013119], "mulliken_charges": [-0.674608, 0.08113, -0.769676, -0.445658, -0.390356, -0.527933, 0.335494, 0.400681, 0.278755, 0.371891, 0.320427, 0.38237, 0.298918, 0.338565], "mulliken_spins": [-0.116191, 0.015968, -0.162759, 0.009523, -0.059257, 0.209823, 0.001321, 0.002378, 0.002546, -0.006149, 0.053187, 0.00918, 0.002736, 0.037693], "n_basis": 297, "n_scf_steps": 41, "nbo_charges": [-0.69651, 0.23107, -0.39626, -0.46953, -0.39749, -0.14773, 0.13284, 0.20399, 0.23691, 0.23234, 0.38606, 0.24711, 0.20314, 0.23406], "nbo_spins": [-0.11837, 0.02353, -0.17059, 0.0096, -0.06582, 0.27733, -0.00161, 0.00434, 0.00105, -0.00824, 0.05163, 0.01095, -0.00716, -0.00664], "nl_energy": 4.800624717318906, "num_atoms": 14, "num_ecp_electrons": 0, "num_electrons": 46, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.177163, "s_squared_dev": 0.177163, "source": "trans1x/t1x_rxn9233_1826_135_0_1/orca.tar.zst", "spin": 1, "unrestricted": true, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "6667500703420942870821464651134231680611995232658865429546149622956125413765022650132727480954485312671638675103951157907683733098068291847482369363928047", "id": "MD_6667500703420942870821464"}

PO_1000890525109763908312473

1000890525109763908312473851209925898591167297767902713517964721643093123688896820913531373826288846850503100974796096699488013992372166039978282443588240

2025-06-19T00:37:35

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-42,717.087963

[ [ 5.7133220405334555, -0.5911556423160278, -12.630337998168933 ], [ -2.064065729326961, 0.7607137893209039, 0.5696842039361963 ], [ -2.7721114434497145, -3.096491664271281, -1.7790438043902475 ], [ 0.29059911091128005, -0.19864169682024566, 1.1780642846889855 ], [ -2.0219519305549976, 5.898291072512946, 17.025928380433083 ], [ 1.4132025365163645, -0.696323642552942, -1.1793144579840893 ], [ 0.31776523468897966, 12.283363743820884, -12.392336874178358 ], [ 3.0978919900022888, -12.391141516806774, 4.241645723178225 ], [ 0.6808678661137575, -0.5566923672637192, 3.018225529809288 ], [ -6.532108569991987, 4.201878621860003, 4.525830445440638 ], [ 5.896244474242745, -5.5928403944507945, 1.8401782144024426 ], [ 17.818078536249082, -9.793037720405207, 13.8650292915793 ], [ -18.61307773169223, 11.874462511140573, -0.9298826712779051 ], [ 2.1482929154943506, -1.509830462695026, -9.043918887304269 ], [ 1.9934194710326367, -1.0988626285604157, 18.46070288547044 ], [ 1.1306347811536113, -0.1703359571916868, -11.507384234020762 ], [ -1.8966980081139382, 1.1293165764637467, 2.6193783396865085 ], [ -2.5947317943521075, 1.9746862063033066, -13.058620876422516 ], [ -5.145851967962042, -4.823448411399434, 7.787712652445313 ], [ 5.611792305809394, 1.2319820189615687, -3.9770014892543277 ], [ 1.3461202902700147, -1.8938648579055206, 5.9942825991892965 ], [ 0.7284384718012283, 4.233950976480872, -4.318658856131424 ], [ -7.5827625478564755, 8.886105026202188, -8.517200391525522 ], [ -0.008390332998885364, 1.285274152365929, -0.38036044278308123 ], [ 5.3716140229202765, -18.183724811644556, 15.482082323201839 ], [ -4.5498677421241505, 1.5328352042713613, -5.176754213446267 ], [ -0.5803740289312339, 2.116991789035704, 0.7234409153669058 ], [ 3.3143961702677545, -1.7105816983955915, 2.520585184528868 ], [ 6.463280544567916, 4.64589233318964, -5.717334504428527 ], [ -4.542208528075157, 2.5015703839822168, -2.5722639505782645 ], [ -0.31974781248565315, -5.513368721047934, 2.799490711695505 ], [ -0.17654306348811158, 1.4215596508599093, -0.14526543691412547 ], [ -0.4354644841434415, 0.6521888022781218, -0.19134166590987975 ], [ 2.034500560431222, 2.3543118277476647, -0.6569572219814892 ], [ 2.862191232183007, 1.476250207378795, 2.0718345238009235 ], [ -0.8427908131749721, -2.690515987253949, -2.0950620257718953 ], [ -1.5516631370262053, 0.2621152452423197, 2.2300177496109157 ], [ 0.7452210404154814, -0.0013219070786949858, -1.3391531658219924 ], [ -3.667914653984075, -2.6154576127591276, 3.3874500611653224 ], [ 1.3467810638321274, -2.103210160834784, 1.5257659041760305 ], [ -4.886349477948589, 11.177209003348432, -6.397755564201335 ], [ 4.887171151158628, -12.45918067629961, -9.248500141405868 ], [ 1.0673565337423467, -3.46340631637361, -1.6393938114686033 ], [ -2.115982476702852, 5.0147804099607, 0.14137098666302791 ], [ 11.180454044314246, -14.596144950459458, 14.98769493788556 ], [ -9.190652167123492, 10.955607919215026, -11.619140172382972 ], [ -0.5839057993431421, 2.580409565959866, 3.8928915968219724 ], [ -1.054805281340701, 1.0807551189655094, -1.3841139987604871 ], [ 1.2033399790142378, -1.9545600206206288, 3.4872857473111543 ], [ 13.452961488007556, -0.2454979985737625, -6.4058054831160804 ], [ -9.108963534142157, 0.8313490432928705, 1.4880464809914185 ], [ -1.8501490046333535, -0.6946303653057196, 0.5742246696161515 ], [ -2.4297991137040875, 1.4871633069891395, 2.6112146237372906 ], [ -1.8449526504876594, 2.8241306750053172, 0.3243586235533882 ], [ 0.1714804581389196, -0.774415507629565, -1.5396627692293 ], [ -0.9557944565730667, -0.35158239146829623, -2.4252272805632074 ], [ 0.8778518697572074, 0.815206165193223, 4.618092998077787 ], [ -0.05562962630809213, 1.1581286691869455, 4.165954908680258 ], [ 12.64296910904077, -2.493248288066361, -1.8666384674651912 ], [ -13.05555766388594, 5.854412365554304, -1.6851601196660035 ], [ -0.231992712561387, -0.8836163863221843, -0.38172302471684477 ], [ -1.6411460698267788, 1.0926223550307177, -3.5899458419139996 ], [ -1.3417614987530901, -0.12675796648138932, 1.6810600839906782 ], [ 0.5456622824507441, -0.06652472819495482, -1.7584045293221409 ], [ -1.2079672965655093, -1.3936914101781563, -0.95609291025046 ], [ 1.0998315745706018, -0.8614098180712275, -1.3337683498004116 ] ]

null

24.609481

7.698262

null

CO_8946026104577347550810048

8946026104577347550810048708913482408830272983616843947967507431506415704241366017858948535741790729523740886923704104305447824061068879445517060329432753

11853753803411970970518311168603607754101467174914157227533229797202635689670562513354967853692222694983856342561683964095159079472195705706916738170343473

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 6.792553, 0.532544, -1.726704 ], [ 7.865168, 0.071596, -2.012771 ], [ 6.133385, -0.078289, -2.157041 ], [ 6.706702, 1.397958, -2.444429 ], [ 6.635482, 0.700359, -0.484858 ], [ 6.645107, -0.440151, 0.623979 ], [ 5.34309, -1.340389, 0.774019 ], [ 5.641223, -2.142084, 0.979309 ], [ 5.013709, -1.410033, -0.492433 ], [ 4.463591, -0.675842, 1.406234 ], [ 3.36841, 0.321585, 0.923064 ], [ 2.464351, 0.778676, 1.757119 ], [ 1.497922, 1.24082, 1.367683 ], [ 1.23332, 1.74086, 0.167608 ], [ 2.082228, 1.124082, -0.944615 ], [ 3.105866, 0.339705, -0.317654 ], [ 3.852666, -0.184184, -1.163075 ], [ 1.872, 1.278, -1.7819 ], [ 0.126992, 2.490029, -0.380141 ], [ -1.266583, 2.164458, 0.268487 ], [ -2.438829, 2.695998, -0.562623 ], [ -2.504193, 3.667238, -1.184206 ], [ -3.60756, 2.099609, 0.156806 ], [ -4.836474, 2.235169, 0.031735 ], [ -3.120694, 1.230605, 0.7192 ], [ -3.895611, 0.216748, 1.719483 ], [ -4.711535, 0.629337, 2.241984 ], [ -3.329513, -0.160779, 2.436738 ], [ -4.81803, -0.839006, 0.956558 ], [ -3.82364, -1.799828, 0.272936 ], [ -4.421078, -2.177333, -1.067963 ], [ -4.684693, -1.491736, -1.824309 ], [ -3.677017, -2.912705, -1.467766 ], [ -5.381658, -2.983993, -0.866237 ], [ -3.503982, -2.900115, 1.096218 ], [ -2.947969, -2.22228, 2.014786 ], [ -2.723627, -3.467874, 0.414602 ], [ -4.331877, -3.427178, 1.674688 ], [ -5.523991, -1.256628, 1.479058 ], [ -5.365408, -0.095133, 0.169662 ], [ -1.592707, 0.951179, 1.255421 ], [ -1.212895, -0.229834, 0.940803 ], [ -0.48343, -1.126753, 1.640072 ], [ 0.16426, -2.406679, 1.231595 ], [ 0.01783, -2.613044, -0.184565 ], [ -0.436824, -1.955408, -1.047864 ], [ -1.102692, -0.825588, -0.57906 ], [ -1.608671, -0.25101, -1.274571 ], [ -0.592197, -2.300184, -2.420072 ], [ -1.385258, -1.558446, -3.260836 ], [ -2.289704, -1.436208, -3.138068 ], [ -0.749856, -0.604682, -3.475816 ], [ -0.959134, -2.129971, -4.333441 ], [ 0.789324, -3.909305, -0.415296 ], [ 0.660506, -4.006227, -1.341607 ], [ 0.804959, -2.784012, 2.108869 ], [ -0.322453, -0.835155, 2.571484 ], [ -1.49176, 1.255581, 2.193745 ], [ 0.239636, 3.370169, -1.258673 ], [ -0.531341, 3.628735, -1.254502 ], [ 0.90218, 1.788736, 2.145029 ], [ 2.838215, 0.498157, 2.99154 ], [ 7.580044, -0.973882, 0.181385 ], [ 6.750674, -0.06458, 1.702864 ], [ 7.439904, 1.45212, -0.027064 ], [ 5.707959, 1.324627, -0.115836 ] ]

[ false, false, false ]

C26H32N2O6

C13H16NO3

A16B13C3D

[ "C", "H", "N", "O" ]

[ 0.3939393939393939, 0.48484848484848486, 0.030303030303030304, 0.09090909090909091 ]

[ 6, 1, 1, 1, 6, 6, 6, 1, 1, 8, 6, 6, 6, 6, 6, 6, 1, 1, 6, 6, 6, 8, 6, 8, 7, 6, 1, 1, 6, 7, 6, 1, 1, 1, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 1, 8, 6, 1, 1, 1, 8, 1, 1, 1, 1, 8, 1, 1, 1, 1, 1, 1, 1 ]

66

4

0

[ 0, 0, 0 ]

[ "OMol25_train_data0024_78366" ]

null

data/MD/7802/MD_4301702296307264769297802.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C26H32N2O6", "data_id": "geom_orca6", "homo_energy": [-8.102407879843541], "homo_lumo_gap": [7.488192474501526], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [125.00005883314, 125.00005883314, 250.00011766628], "lowdin_charges": [-0.232179, 0.151728, 0.028207, 0.122079, -0.417063, -0.11665, -0.299049, 5.4e-05, 0.170393, -0.038202, -0.166731, -0.114353, -0.182085, -0.060902, 0.166017, -0.013945, 0.170472, -0.007068, -0.176224, 0.084776, -0.306824, 0.172783, -0.563528, 0.052191, 0.108958, -0.008474, 0.100645, 0.047913, -0.105813, -0.308815, -0.092463, 0.047912, 0.062171, 0.13914, -0.132611, 0.132549, 0.122231, 0.091108, 0.043454, 0.16383, -0.14882, -0.203465, -0.049498, 0.082551, -0.238656, -0.271532, 0.181931, 0.083353, -0.088465, -0.090842, -0.023978, 0.124601, 0.184456, 0.020348, 0.048814, 0.151171, 0.067289, 0.120752, 0.278717, -0.041166, 0.181268, 0.244389, 0.129114, 0.129488, 0.153855, 0.138691], "mulliken_charges": [-1.266595, 0.261086, 0.409268, 0.326616, 0.10278, -0.588019, -0.885206, 0.999011, -0.002347, -0.40271, 1.338885, -0.430375, -0.133861, 0.50998, -1.766703, 0.229417, -0.495604, 1.304467, -0.801145, -0.581637, 0.388986, -0.608479, 0.616262, -0.81346, 0.206983, -1.411566, 0.587472, 0.657463, -1.109288, 0.714638, -1.121153, 0.366353, 0.312209, 0.229642, -0.698272, 0.075413, 0.189394, 0.275077, 0.543716, 0.302924, -0.614879, 1.437135, -1.615827, -1.062207, 0.045054, 0.440666, -0.065777, 0.822298, -0.431524, -0.912707, 0.32144, 0.307239, 0.261258, -0.629867, 0.345484, 0.299762, 0.935143, 1.013764, -0.39663, 0.3649, 0.388244, 0.04149, 0.340189, 0.281951, 0.243602, 0.008178], "n_basis": 1564, "n_scf_steps": 15, "nbo_charges": [-0.62037, 0.18997, 0.20303, 0.22824, -0.40293, -0.41786, 0.05519, 0.15118, 0.06877, -0.52893, 0.29511, -0.17412, -0.26461, -0.01808, -0.08767, -0.2476, 0.23221, 0.15828, 0.45347, -0.30954, 0.46545, -0.53317, 0.50224, -0.66969, -0.31183, -0.22468, 0.2221, 0.18084, -0.22369, -0.47362, -0.41445, 0.21349, 0.18764, 0.15136, -0.41993, 0.1886, 0.2218, 0.18451, 0.17491, 0.24399, -0.06324, -0.0847, -0.15265, -0.27474, 0.34481, 0.07066, -0.08023, 0.20231, -0.51496, -0.19842, 0.1545, 0.17017, 0.20025, -0.69709, 0.4654, 0.26451, 0.17529, 0.22747, -0.55647, 0.48348, 0.22085, 0.21963, 0.1901, 0.2111, 0.19729, 0.1951], "nl_energy": 24.820448944673405, "num_atoms": 66, "num_ecp_electrons": 0, "num_electrons": 250, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "geom_orca6/geom_110223825_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "4301702296307264769297802596792196873324426250697277056347713308916820817763918270466902841783154497224137073316022743758904574647003811312533585642885237", "id": "MD_4301702296307264769297802"}

PO_1000831230470179627568250

10008312304701796275682500431682541346772981022717058966255448777131264202037198981052347522201471661445030402155275122982545397735545342529247619819533125

2025-06-19T00:37:32

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-19,080.080034

[ [ 2.7544658068614147, 1.3523798984969388, -0.6652277929861209 ], [ -0.4450012721281092, 1.0002486278845188, 1.056318118554503 ], [ -1.18299005591765, 0.9127860680999305, -3.558558120694373 ], [ 0.9838116155611139, 0.44877950850758225, 1.8420449897040283 ], [ 0.05563883085810133, -0.8413599427361124, -1.7451899322550282 ], [ -0.766510187567477, -0.900819176068701, 0.2975669038461743 ], [ 1.4392080128177651, -1.0433860857460524, -0.03209024950021699 ], [ -0.28559142432974066, -0.0517545107542206, 1.3020541498768272 ], [ -0.026526793217563707, -0.5208981348489079, -1.047083538058126 ], [ -0.17489884289289348, -0.5128270300425203, 0.7133428555199456 ], [ -1.133056349137036, -0.5588501914650371, 0.4059335623443849 ], [ 0.004527713007316821, -0.3256864441697986, -0.49179879845894153 ], [ 0.3374719191483329, 0.6866953747109205, 1.6679923483471757 ], [ -1.5605490244856417, 0.35469193528732473, 0.25469555518183423 ] ]

null

3.859531

1.740321

null

CO_5580314374039828702793626

5580314374039828702793626828628912123796032546430890715724829986946625763325489234217622961473277759478049033914796411784181825568292685515867919245759195

10866380018718140850262741954026941563840231511392629408161253735592460137434363068567420563107516200646917288366284946615072402734002960277079217060787611

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -2.507463, -0.380277, 0.009843 ], [ -1.092144, -1.151244, 0.062449 ], [ 1.11124, 0.159058, 0.373884 ], [ 2.119173, 0.761122, -0.263547 ], [ 0.132172, -0.416278, -0.324096 ], [ -3.525759, -0.919603, -0.195975 ], [ -2.307284, 1.439557, 0.086691 ], [ -0.910515, -1.51953, 1.041077 ], [ -1.179524, -2.056498, -0.486214 ], [ 0.989926, 0.458679, 1.392198 ], [ 2.562702, 0.722065, -1.191095 ], [ 2.6613, 1.34384, 0.379643 ], [ 0.262438, -0.552727, -1.364943 ], [ -3.547032, 1.574965, 0.409176 ] ]

[ false, false, false ]

C3H7N2OS

A7B3C2DE

[ "C", "H", "N", "O", "S" ]

[ 0.21428571428571427, 0.5, 0.14285714285714285, 0.07142857142857142, 0.07142857142857142 ]

[ 6, 6, 6, 7, 7, 8, 16, 1, 1, 1, 1, 1, 1, 1 ]

14

5

0

[ 0, 0, 0 ]

[ "OMol25_train_data0033_76631" ]

null

data/MD/2245/MD_1050857361281567672162245.json

null

{"basis_set": "def2-TZVPD", "charge": 1, "composition": "C3H7N2O1S1", "data_id": "reactivity", "homo_energy": [-13.670809858939933, -13.67072822478186], "homo_lumo_gap": [9.23753084785002, 9.237476425077972], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [30.999998186233, 30.999998186136, 61.99999637237], "lowdin_charges": [-0.701932, -0.103766, -0.09151, 0.177751, 0.04073, 0.091267, 0.825869, 0.118638, 0.122337, 0.164228, 0.160504, 0.138148, 0.198336, -0.140599], "lowdin_spins": [-3.5e-05, -1e-06, 4e-06, 5e-06, -9e-06, 1.8e-05, 1.9e-05, -1e-06, -1e-06, 0.0, 0.0, 0.0, 0.0, 0.0], "mulliken_charges": [0.453043, -0.594975, 0.273432, -0.342548, -0.239128, -0.384858, -0.213945, 0.349967, 0.368765, 0.349903, 0.250457, 0.266076, 0.281444, 0.182367], "mulliken_spins": [-5.9e-05, 1.7e-05, 6e-06, 5e-06, -1.2e-05, 2.8e-05, 2.5e-05, -7e-06, -1e-06, -0.0, -1e-06, -0.0, 2e-06, -2e-06], "n_basis": 334, "n_scf_steps": 17, "nbo_charges": [0.45812, -0.33621, 0.40544, -0.71929, -0.51028, -0.46342, -0.05699, 0.24237, 0.25363, 0.24484, 0.45476, 0.42818, 0.43242, 0.16644], "nbo_spins": [-5e-05, 1e-05, 1e-05, 1e-05, -1e-05, 2e-05, 2e-05, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nl_energy": 6.688969379136563, "num_atoms": 14, "num_ecp_electrons": 0, "num_electrons": 62, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "ani1xbb/aniBB_014_296422_1_1/orca.tar.zst", "spin": 1, "unrestricted": true, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "10508573612815676721622459212491637933084521168385042583852982172700395567917410726507841931235449294560424967606499659456667251004114761719947893120318348", "id": "MD_1050857361281567672162245"}

PO_1000893468326620253902456

10008934683266202539024569439054410414864531689753954054236018163193986963660543847874325692068609116176853506901262811041049272941388221795379750605675308

2025-06-19T00:42:00

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-46,603.456039

[ [ 0.0350417733070764, -0.28212506278717137, 1.030627756680233 ], [ -1.6529399266022489, -0.9425227810114832, 2.030753434402339 ], [ 1.7139176021539524, 1.0337667653437044, -0.724543044530856 ], [ -0.474646505182308, -1.8437785818518495, 0.27614236239152934 ], [ 0.15558594862331912, -0.06713269129416556, -0.37817829594402963 ], [ -0.19166912163311192, 0.49234042709160564, -0.5241498092613744 ], [ 0.31756859670442567, 0.16254006328836734, -0.2192593746201739 ], [ -0.3075128572186809, 0.14782748998484158, -0.1826644491986966 ], [ 0.38195730365450903, 0.3777000707200881, -0.2897486413436705 ], [ 0.2680180357457031, 0.13457581760735637, 0.016608659183353074 ], [ 0.13895456088631203, 0.04416039704216424, -0.695049352308373 ], [ -0.08852725368369675, 0.039497443998399454, 0.2961628757263358 ], [ -0.23574498079697942, 0.7223151320520939, -0.7900212308163854 ], [ 0.0024910391960641536, -0.09158280433228021, 0.15909519616984188 ], [ -0.015147655413178333, -0.03460823385943656, 0.3637227815538891 ], [ -0.02246388427467774, 0.19180461877989535, -0.16442216236594603 ], [ -0.024882675466479768, -0.08477801935006272, -0.2050768085621497 ] ]

null

2.782898

0.81904

null

CO_5686382811778795413551522

5686382811778795413551522635419585184018550680474449391904564999049587098274241680569142447654096363087020255929068338905281021536395555682085031297500205

13178636917414441471315729856042808003375502318184876132573741661464387002672733992332039127663143924654553304850399115877496716087727195049593171259529741

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -0.545266, 3.537592, -1.662702 ], [ 0.707889, 2.394782, -2.281746 ], [ -0.178695, 0.575414, -0.561196 ], [ 1.467096, -0.108275, -0.89875 ], [ -1.549682, 3.11338, -1.684019 ], [ -0.263863, 3.680006, -0.606687 ], [ -0.552946, 4.483167, -2.191043 ], [ 2.28171, 0.478134, -0.47501 ], [ 1.419556, -1.095853, -0.402725 ], [ 1.514241, -0.278944, -1.973731 ], [ -1.493258, -4.05, 2.336249 ], [ -0.224896, -3.24793, 1.330576 ], [ 0.048179, 0.650763, 1.565972 ], [ -1.531793, -5.100474, 2.068451 ], [ -2.418886, -3.582828, 1.975477 ], [ -1.362922, -3.91178, 3.409477 ], [ -0.045823, -0.709488, 1.638491 ] ]

[ false, false, false ]

C3H10S4

A10B4C3

[ "C", "H", "S" ]

[ 0.17647058823529413, 0.5882352941176471, 0.23529411764705882 ]

[ 6, 16, 16, 6, 1, 1, 1, 1, 1, 1, 6, 16, 16, 1, 1, 1, 1 ]

17

3

0

[ 0, 0, 0 ]

[ "OMol25_train_data0007_75610" ]

null

data/MD/8936/MD_8877858774159440874358936.json

null

{"basis_set": "def2-TZVPD", "charge": 1, "composition": "C3H10S4", "data_id": "biomolecules", "homo_energy": [-12.645430410769725, -12.239354897128095], "homo_lumo_gap": [5.202327202910578, 4.772414515111601], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [46.000003574996, 45.000003518278, 91.000007093273], "lowdin_charges": [-0.485698, 0.7824, 0.534536, -0.478425, 0.03905, 0.035128, 0.054118, 0.057707, 0.027706, 0.039331, -0.50303, 0.596844, 0.456921, 0.020829, 0.035445, 0.03824, -0.251102], "lowdin_spins": [-0.001216, -0.011181, 0.012037, 0.000442, 7e-05, -0.000289, -0.00036, 0.000127, 4.4e-05, 8e-06, 0.100455, 0.857122, 0.000734, -0.000277, 0.029898, 0.01084, 0.001547], "mulliken_charges": [-0.789975, 0.162359, 0.208273, -0.919213, 0.322194, 0.31979, 0.355463, 0.425859, 0.319581, 0.404484, -0.68095, -0.064151, -0.090639, 0.29534, 0.259256, 0.294439, 0.17789], "mulliken_spins": [0.000194, -0.014004, 0.013291, -0.001933, 0.000181, -0.000769, -0.000636, 0.000173, 0.002774, -0.000383, -0.051853, 0.985569, -0.001863, -0.001493, 0.049337, 0.023006, -0.001593], "n_basis": 385, "n_scf_steps": 27, "nbo_charges": [-0.78802, 0.39146, 0.43127, -0.75326, 0.24575, 0.24387, 0.27787, 0.26709, 0.24786, 0.25308, -0.77831, 0.09908, -0.05558, 0.23732, 0.25245, 0.24853, 0.17955], "nbo_spins": [0.00028, -0.01369, 0.01292, -0.00036, 0.00011, -0.00051, -0.00049, 0.00025, 0.00024, -1e-05, -0.01852, 0.97361, -0.00101, 0.00102, 0.03262, 0.01567, -0.00215], "nl_energy": 9.962615719010804, "num_atoms": 17, "num_ecp_electrons": 0, "num_electrons": 91, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.753368, "s_squared_dev": 0.003368, "source": "omol/solvated_protein/outputs_240923/spf_2161587_1_2/step1/orca.tar.zst", "spin": 2, "unrestricted": true, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "your system is open-shell and RHF/RKS was chosenWILL SWITCH to UHF/UKS", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "8877858774159440874358936203580449102835013054136923031489001077102189534067181122072130601588058152738103006976831739296220289437598866557116577037460403", "id": "MD_8877858774159440874358936"}

PO_1000859061537794565382127

10008590615377945653821275998689029915859930597554247825657690661655976834018729496702293255085684523269125594920790975733721225465381427376300660130765775

2025-06-19T02:19:18

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-161,339.768235

[ [ -0.025623256076716873, -0.17974218454801166, 0.0010597573806677156 ], [ -0.001365872946057347, 0.06647901397731137, -0.002780031213112655 ], [ 0.0053035691555779925, -0.023657236185646524, 0.02461342952319401 ], [ -0.03697889399644189, 0.006733771107565531, 0.01609814090127878 ], [ 0.017366363341931305, 0.0037118504908592548, 0.003909002696084158 ], [ -0.01300515498785346, 0.0006864845956579166, -0.01615172269518706 ], [ 0.0018636899775602898, -0.001419506162032718, 0.013378222084594894 ], [ -0.013265916290069287, -0.0011889810352660934, 0.03612276800145248 ], [ 0.027025895800743913, -0.02094482499075785, 0.023076423937859546 ], [ -0.0018682151194642524, 0.0011216695494446543, -0.004560520286120548 ], [ -0.001041708235118957, 0.001300104122248622, -0.0010858797907496798 ], [ 0.0015390624680180858, -0.0025664753684858893, 0.0032795451728295836 ], [ 0.0030681490550206183, 0.006650415936811862, -0.0020008326304906017 ], [ 0.010008791138491152, 0.03806621360507011, -0.006139023479597031 ], [ -0.06737010697792231, -0.07783223505988314, 0.01685569079365574 ], [ 0.013644639814190678, 0.016425288092108418, 0.0723248288303585 ], [ -0.01616010449212281, 0.13013346523140976, -0.07070513656114252 ], [ -0.020703244119566772, -0.018610160300715852, 0.025201903658977474 ], [ -0.04277904605391266, -0.07266390594075312, -0.00031228621344048897 ], [ 0.0014175007014161894, 0.02064837677398123, -0.0029004102721714702 ], [ 0.006028928833956312, 0.03162827364947612, -0.023921082811887782 ], [ 0.006853841634221804, -0.00045837630604454445, 0.005494242180349495 ], [ 0.014727280014713656, -0.02402891488657652, -0.011305244293976351 ], [ 0.007840682523755218, 0.02283047219096578, 0.010209902842882021 ], [ -0.014221955361415503, -0.0023610442104594186, 0.0007347699166558779 ], [ 0.0017716444774683294, -0.00591091518998366, -0.008112499570395499 ], [ -0.0025900780972804194, -0.008017317324211017, 0.005570603949978859 ], [ 0.006498206618224039, 0.006587423904626023, -0.007416244781990389 ], [ -0.0018632786010235663, 0.007252722608642662, 0.009043753205404102 ], [ -0.020984625670685885, 0.010204812058240064, -0.013634561089040943 ], [ -0.008969911117062171, -0.015077721401935282, 0.0019372749555667678 ], [ 0.026361625538069085, -0.022160391234709722, 0.016117784130907344 ], [ -0.0006224127000631777, -0.0008262497740098429, 0.0008164795812626516 ], [ 0.0032870013725577038, -0.00002931057824157397, -0.0033125581399016724 ], [ 0.001346075450227512, 0.002921544741745658, 0.0011445523692999182 ], [ 0.004802769644183802, -0.0012516645350493893, 0.0030825472338059526 ], [ 0.0008797287237839428, 0.00045698791023310146, 0.0008737123419343567 ], [ 0.0033768357237647733, -0.003932605424878689, -0.0066428568929495614 ], [ -0.0012533100411962845, -0.0012071844470161236, 0.000982984234501628 ], [ -0.003077662137432357, 0.0024768467055471814, 0.004160713714492061 ], [ 0.0008975207589972491, -0.002295378230784875, 0.0006757373836360061 ], [ -0.002716062161652097, -0.00034154536961497243, -0.003302119460282305 ], [ 0.009726998210835319, 0.004352466602672462, -0.002596351589465458 ], [ -0.0031866254975970857, 0.0028594783067674477, 0.002294555477711427 ], [ 0.010821928285392924, -0.0002565961147814984, -0.004901705701265886 ], [ -0.01003110831560842, 0.01411458608533058, 0.004432067962528527 ], [ -0.008076812655834703, -0.0025681722966998744, -0.01644344008179136 ], [ 0.00299667238176485, -0.0009694088087897411, 0.0024058328308952273 ], [ -0.0030059797759082268, 0.021534841788554027, 0.00893113887847595 ], [ -0.008746533657621125, 0.023782448919011843, 0.013769903969623087 ], [ 0.01593950382430465, -0.022443006915439007, -0.024232083473651005 ], [ -0.0013397505359753826, 0.016358850781427518, -0.045209510054944224 ], [ 0.00022898246475391035, -0.008870923637912996, 0.004418389692682458 ], [ 0.005782977087062544, -0.001025253173650003, 0.00823791799202918 ], [ 0.004605360328623446, -0.0034831765585078877, -0.004645675229222383 ], [ -0.0025506887938891113, -0.04638841236506058, -0.00584360370416222 ], [ 0.005311848108379561, 0.003958059348088476, 0.0008223931189780569 ], [ -0.001224462261558525, -0.0005471307938427141, -0.0009830870786358087 ], [ -0.010156372471040832, 0.03801849392681014, 0.016191934751651815 ], [ -0.0038864798306985273, -0.015049902063639332, -0.03392776564562822 ], [ 0.007597147614014701, 0.03024183187658257, 0.04407467645632441 ], [ -0.029542697452420396, -0.03764753513481941, -0.09810893313293438 ], [ 0.02218219419115609, -0.008063134385988636, -0.0010542037974219434 ], [ 0.07045779641843732, 0.1282683354359709, 0.055032307576769114 ], [ 0.0004134334194074644, -0.0033346696287505796, -0.008127360547784646 ], [ 0.0022062123664499814, -0.022948794367340975, -0.0011953059495182225 ], [ 0.0010391371317644328, -0.0057974266879149685, -0.0019575866720675074 ], [ -0.0012691994599272431, 0.0050242444871425014, 0.002211817371762844 ], [ -0.004621609701824039, -0.0027851219977546126, 0.001963808742185456 ], [ -0.0027704667086338257, 0.0003633483260613362, 0.0005617346608964107 ], [ -0.0020291147673903664, 0.001940617389927649, 0.006725286466495602 ], [ -0.0008453787829675017, -0.0025175215606157513, -0.0003189710821622514 ], [ 0.0004601246563256208, -0.00006787712855943446, 0.004588802423020312 ], [ 0.004155674351917193, 0.0010627398605589635, 0.001644272017285209 ], [ 0.003953379939983242, 0.001623086125643931, 0.004294153978591858 ], [ -0.00046984342700572164, -0.005549263792136309, 0.004248491183015511 ], [ -0.008828757542898804, -0.05044756749704894, 0.0006135166824565245 ], [ 0.01949698526975828, 0.06868260381833974, 0.02981621142727466 ], [ 0.027227264615470235, -0.009706172273663674, -0.06719635181322359 ], [ 0.018287795362125627, -0.007442881412743257, 0.02633930836095182 ], [ -0.0015627166188797066, 0.0005866229413682032, -0.002686083096538347 ], [ 0.003050922662545307, 0.0012811808015593255, 0.0023741568375674916 ], [ -0.04110597767905678, 0.000997639523622415, -0.02812658514681565 ], [ 0.039859198240380984, 0.003066812081276265, -0.010919938745267378 ] ]

null

0.181562

0.02858

null

CO_6443884275867360012076418

6443884275867360012076418795882805156155831544311478501580899409002368541177209208511742006359665847023670278399405303727239505398961526528848242351853192

7180458931683714923694573591123784227069401752981045102011773263361573720437913502973399046607876123335899613282833798902502203517975264288688112865009630

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 0.571963, -0.313526, -0.952439 ], [ -0.533276, 1.587016, -0.679247 ], [ -0.060738, 2.638122, 0.055941 ], [ -0.906737, 3.902675, 0.099894 ], [ -1.028136, 4.490227, 1.455726 ], [ -0.323303, 4.033946, 2.490498 ], [ 0.580949, 2.911614, 2.360396 ], [ 0.693777, 2.230044, 1.218873 ], [ 1.778491, 0.946376, 0.852131 ], [ -2.471144, 5.008647, -0.690215 ], [ -1.775442, 5.262767, 1.578815 ], [ -0.458613, 4.47099, 3.470289 ], [ 1.151978, 2.576533, 3.213517 ], [ -1.819755, -2.936266, 2.022149 ], [ -2.142025, -1.934415, 0.637718 ], [ -1.172522, -1.211106, -0.03111 ], [ -1.466347, -0.67179, -1.239081 ], [ 0.491641, 0.469801, -3.299846 ], [ -2.706357, -0.684393, -1.821492 ], [ -2.999648, -0.092015, -3.420033 ], [ -3.734857, -1.290906, -1.091532 ], [ -5.353667, -1.263038, -1.689995 ], [ -3.444844, -1.935956, 0.118498 ], [ -4.714288, -2.757595, 0.952374 ], [ 2.143517, -2.939638, -3.045628 ], [ 0.599162, -2.533279, -2.1965 ], [ -0.670762, -2.805643, -3.459312 ], [ 0.305871, -3.886538, -1.002246 ], [ 1.212631, -3.751002, 0.219972 ], [ 1.583429, -1.993972, 0.685142 ], [ 3.396453, -2.01483, 0.765487 ], [ 1.146417, -1.789151, 2.441303 ], [ 2.074251, -3.933215, -3.490886 ], [ 2.996309, -2.877415, -2.371634 ], [ 2.298835, -2.199079, -3.831342 ], [ -0.474302, -3.744859, -3.978402 ], [ -0.650657, -1.977106, -4.165405 ], [ -1.65498, -2.849942, -2.995026 ], [ 0.445223, -4.851408, -1.495292 ], [ -0.743465, -3.817545, -0.710665 ], [ 2.180728, -4.215601, 0.022961 ], [ 0.776722, -4.25738, 1.081245 ], [ 3.694563, -2.758176, 1.508546 ], [ 3.761797, -1.035535, 1.072932 ], [ 3.831775, -2.241084, -0.205549 ], [ 1.076596, -2.763707, 2.925407 ], [ 0.213063, -1.245353, 2.561375 ], [ 1.944217, -1.211267, 2.904362 ], [ -3.908578, 2.958979, -2.193317 ], [ -2.474568, 3.355351, -1.997136 ], [ -2.232916, 3.938293, -0.631433 ], [ 0.405477, 3.929238, -0.599312 ], [ 0.610512, 4.011459, -2.048135 ], [ -0.225159, 3.696053, -3.045009 ], [ -1.610018, 3.274204, -3.010192 ], [ 2.202365, 4.646588, -2.535622 ], [ 2.04654, 5.564888, -3.626213 ], [ 2.845182, 5.086021, -1.323638 ], [ 2.940868, 3.329726, -3.167025 ], [ 3.278102, 2.260323, -2.225928 ], [ 3.744201, 1.028906, -2.980877 ], [ 3.679124, -0.239569, -2.149645 ], [ 4.605514, -1.032604, -2.144701 ], [ 2.58239, -0.458663, -1.481382 ], [ -4.57267, 3.775912, -1.896418 ], [ -4.161083, 2.101255, -1.563 ], [ -4.119295, 2.692122, -3.225299 ], [ -2.971664, 3.517461, 0.054647 ], [ 1.222071, 4.347349, -0.023461 ], [ 0.194356, 3.781585, -4.042398 ], [ -1.980078, 2.87725, -3.947638 ], [ 3.673994, 3.617935, -3.805392 ], [ 2.364418, 2.018597, -1.684248 ], [ 4.02047, 2.584869, -1.491357 ], [ 4.766434, 1.138223, -3.342058 ], [ 3.080486, 0.8793, -3.834651 ], [ -4.498113, 0.449766, 2.752085 ], [ -3.236571, 0.735628, 2.363617 ], [ -3.10822, 1.19953, 1.097687 ], [ -1.941969, 0.591532, 3.402215 ], [ -5.24115, 0.342555, 2.081527 ], [ -4.605793, 0.009626, 3.648445 ], [ -3.851207, 1.014511, 0.44154 ], [ -2.179347, 1.184179, 0.692954 ] ]

[ false, false, false ]

C28H36Cl5N4O5P2S3W

C28Cl5H36N4O5P2S3W

A36B28C5D5E4F3G2H

[ "C", "Cl", "H", "N", "O", "P", "S", "W" ]

[ 0.3333333333333333, 0.05952380952380952, 0.42857142857142855, 0.047619047619047616, 0.05952380952380952, 0.023809523809523808, 0.03571428571428571, 0.011904761904761904 ]

[ 74, 8, 7, 6, 6, 6, 6, 6, 16, 1, 1, 1, 1, 17, 6, 6, 6, 17, 6, 17, 6, 17, 6, 17, 6, 15, 6, 6, 6, 15, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 16, 8, 8, 7, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 6, 7, 16, 1, 1, 1, 1 ]

84

8

0

[ 0, 0, 0 ]

[ "OMol25_train_data0015_549180" ]

null

data/MD/2260/MD_5340825691458706464372260.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C28Cl5H36N4O5P2S3W1", "data_id": "metal_complexes", "homo_energy": [-7.074769886633312, -8.08004012053151], "homo_lumo_gap": [6.798900855118276, 7.469389406758686], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [225.000057152417, 224.000058459839, 449.000115612256], "lowdin_charges": [1.038053, -0.314493, -0.163724, -0.235749, -0.007606, -0.053477, -0.101232, -0.602473, 0.765434, 0.151747, 0.120871, 0.114407, 0.114349, 0.705719, -0.687169, -0.328267, -0.431002, 0.193131, -0.697261, 0.714498, -0.721491, 0.6774, -0.712529, 0.673281, -0.212536, 0.793732, -0.23752, -0.366048, -0.351481, 0.76963, -0.242767, -0.294406, 0.058193, 0.034974, 0.058359, 0.057224, 0.015843, 0.04121, 0.095087, 0.068177, 0.083389, 0.069666, 0.062468, 0.037218, 0.030955, 0.043539, -0.032869, 0.037132, -0.060301, -0.252171, -0.054633, -0.066875, -0.214366, -0.05334, -0.064835, 0.638099, -0.288288, -0.294741, -0.131826, -0.247884, -0.111078, -0.627764, 0.045036, -0.442862, 0.092791, 0.061245, 0.069609, 0.109368, 0.152627, 0.120594, 0.106376, 0.122993, 0.04561, 0.129909, 0.123281, 0.082584, 0.089753, -0.973898, 0.114897, 0.614425, 0.095943, 0.088427, 0.087654, 0.062056], "lowdin_spins": [0.785092, 0.023867, 0.000637, 0.000595, 0.007055, -0.000415, 0.010404, -0.001653, 0.034536, 1e-05, 0.000416, -0.00024, 0.000385, 0.006477, 0.021477, -0.00682, 0.001531, 0.032855, 0.005845, 0.000586, 0.024687, 0.006781, 0.006041, -0.00032, 0.00037, 0.000916, -0.000593, -0.000816, -0.0024, -0.003586, -0.001431, 0.002016, -0.000264, 2.9e-05, 2e-06, -0.000245, -2.6e-05, 0.000186, -0.000439, 3.4e-05, -0.000154, -0.000112, -0.000372, -5.8e-05, -3.4e-05, -0.000146, -1.7e-05, 0.000686, 0.000217, 0.000964, 0.00021, 0.001109, 0.000602, 0.000611, 0.000209, 0.000175, 7.4e-05, 0.000105, 0.00045, 0.001129, 0.001126, 0.004999, 0.007435, 0.02352, 4.8e-05, 3.9e-05, 9e-06, 7.8e-05, 7.2e-05, 0.000276, 6.8e-05, -2e-06, 0.001067, 0.000447, 0.000174, 0.000166, -1.2e-05, 0.00013, 0.000796, 0.000185, -4e-06, 6e-06, 8.3e-05, 6.5e-05], "mulliken_charges": [0.14996, 0.021764, 0.590528, 0.742753, -1.729462, -0.705126, -0.735458, 0.366119, -0.483259, 0.77226, 0.495736, 0.423355, 0.488027, -0.136157, 0.417177, 0.415327, -0.332922, -0.409983, 0.276132, -0.105278, -0.036238, -0.172619, -0.058729, -0.170238, -1.421344, 1.254914, -1.31863, -1.117371, -1.283544, 1.498595, -1.737044, -1.098605, 0.547305, 0.314879, 0.293042, 0.520937, 0.302151, 0.406504, 0.777358, 0.196982, 0.440478, 0.659168, 0.492874, 0.368822, 0.41339, 0.459702, -0.051621, 0.434749, -1.898609, 1.111666, -1.339486, 0.211252, -0.796998, -0.731072, -0.590324, 1.477863, -0.758681, -0.720896, -0.22565, 1.122754, -1.272085, 0.294235, -0.713138, 0.25869, 0.418663, 0.215449, 0.394231, 0.582908, 0.936955, 0.334255, 0.269039, 0.325095, -1.083811, 0.260521, 0.439599, 0.281492, -0.365219, 0.412411, 0.276549, -0.407967, 0.212, 0.229439, 0.221307, -0.819797], "mulliken_spins": [0.746676, 0.03368, 0.012906, -0.00751, 0.010842, -0.002501, 0.019932, -0.008246, 0.008397, -0.000642, 0.000322, -0.000228, -0.00088, 0.004021, 0.050217, -0.024966, -0.008734, 0.024236, 0.042682, 0.000951, 0.026275, 0.003531, 0.00211, -0.000337, -0.001219, 0.007845, -0.000491, 0.001103, -0.008075, 0.022172, 0.006336, 0.002731, -0.00106, 0.001864, -0.000582, 9e-05, -0.000427, 0.001803, -0.001089, 0.001766, -0.000928, -0.000385, -0.000737, -0.001502, 0.000265, 0.000243, 0.000369, 2.1e-05, -0.000278, 5.1e-05, 0.003935, 0.000766, 0.002385, -0.004846, 0.001278, -0.000291, 7.2e-05, 1.1e-05, 0.0006, -0.00291, 0.007378, 0.002558, 0.008562, 0.016538, -5.1e-05, -5.6e-05, 0.00013, -0.000202, 0.004568, 0.001591, 0.00031, -0.000151, -0.006614, -0.002079, 0.00103, -0.000903, -0.000123, 0.000967, -0.000581, 0.000138, 0.00011, 1.5e-05, -0.001263, 0.004506], "n_basis": 2205, "n_scf_steps": 22, "nl_energy": 44.045162118268685, "num_atoms": 84, "num_ecp_electrons": 60, "num_electrons": 449, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.759401, "s_squared_dev": 0.009401, "source": "omol/metal_organics/outputs_low_spin_241118/541999_18_0_2/step35/orca.tar.zst", "spin": 2, "unrestricted": true, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "your system is open-shell and RHF/RKS was chosenWILL SWITCH to UHF/UKS", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "5340825691458706464372260028167998384057685011397126823246483530339986867856488985503353215638157878522884452572172202621298353102524826897535027672638404", "id": "MD_5340825691458706464372260"}

PO_1000873365000595061568118

10008733650005950615681188486578119115164690702480816495828917239806993722976739509861024441341884844130219357500489967638141235445314593282912405822691726

2025-06-19T00:37:25

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-225,017.409454

[ [ -0.35558086856111787, 0.5365188732793187, 0.6055324295214527 ], [ -0.16614804120370383, 0.0374595874796037, -0.088650718066781 ], [ 0.060104323164238666, 0.12488692314823509, 0.01481125225027241 ], [ -0.0027462983371013, 0.00006247781151493398, 0.03384235359219094 ], [ 0.032444033321799494, 0.04358616681896484, -0.014435356939840997 ], [ -0.013457000691377514, -0.03062893719763971, 0.0220762647329497 ], [ 0.019302969810625896, -0.05822320110593471, 0.027643063449963864 ], [ 0.00443993553879337, 0.020022981594026806, -0.010042986813106322 ], [ -0.056752272876811505, 0.01854053482187534, -0.014879900709838204 ], [ 0.09036806084140178, 0.0062606880903331085, -0.0019029250147503264 ], [ -0.00988229285344857, 0.0050418308340874456, 0.001788459493406917 ], [ -0.1472352106160934, 0.019424942953764516, 0.2057309486776077 ], [ 0.0981428716972141, -0.2291654758906853, -0.16424660742889913 ], [ -0.08359212363882206, 0.0034081003405557857, -0.00932914567775627 ], [ 0.2234365433961349, -0.20964396229492488, 0.049302089530541396 ], [ -0.05085904687790697, -0.05003223146115913, 0.021823422429065802 ], [ -0.017612777887428887, 0.00834497873571156, 0.04042761776999916 ], [ 0.01223284696222153, 0.022313731838773537, -0.0024166314649842285 ], [ -0.0063860550898997, -0.0010806861619735413, 0.003944689610644951 ], [ 0.00038417426323298086, -0.0007463398817512361, 0.003042592287676649 ], [ 0.002352919523859123, 0.0008083548946623557, -0.0007471626348246837 ], [ 0.026635602311527163, 0.006836358131411039, -0.0024545295284299127 ], [ -0.005863606888260418, 0.03782041612437761, 0.0035128985132861852 ], [ -0.07397023213311969, -0.120380653142895, -0.05205712961904808 ], [ 0.06953060512672886, -0.04666732565695935, -0.0038092438859286255 ], [ 0.03971624489386945, -0.11016267703547976, 0.08191201044077479 ], [ 0.0870468123721618, 0.03229254391215094, -0.13887902186975615 ], [ -0.00722464616001126, 0.04970493000412823, -0.04923632070673267 ], [ -0.014642896402618177, 0.006019672861880027, 0.034417869367067595 ], [ -0.003881646156392022, -0.021991366900183315, 0.0012887912674887164 ], [ 0.0013942065050242018, -0.008485515245069845, -0.003452786116857413 ], [ 0.004207353529343126, 0.009629913348168491, 0.0003761009986997754 ], [ -0.010441353566856276, -0.005384301800910048, -0.0006762001822398204 ], [ 0.002439977083443307, -0.07093190787701154, -0.027156559273220825 ], [ 0.008290214234260199, 0.014576613358138549, -0.006855744250704151 ], [ -0.009561213466535608, 0.0061455026600504324, 0.009386841237031788 ], [ 0.01461543701879186, -0.01796471051459614, 0.006471929941940803 ], [ 0.00865849907876222, -0.00786999310199679, 0.001698162343596033 ], [ -0.011409476823968754, 0.0036523551592355687, -0.006418502414233793 ], [ 0.003053802298302374, 0.010339794984352576, 0.0015382397149446378 ], [ -0.01259023032850037, -0.009887126527755075, -0.003520406135081395 ], [ 0.022810571851001764, 0.023267405495033592, -0.02060004003091618 ], [ -0.005528386432897574, -0.011935524570304373, 0.035977552083988965 ], [ -0.001129228593306955, -0.00897489905756995, -0.010827379024504513 ], [ -0.013863492131727764, 0.009550157722111156, 0.007972734392043572 ], [ 0.012475919073358233, -0.013655901246883493, -0.05775238065965426 ], [ 0.009293355919061295, 0.004017914634181796, 0.03126646798542748 ], [ -0.005623825789417506, -0.00018851329795370204, -0.03042144915692962 ], [ -0.016595289445909548, -0.0011593619246219767, 0.08573359562280512 ], [ -0.027990008136623334, 0.027451361983850547, -0.049483352317035344 ], [ 0.09258496899780658, -0.10007114779104002, 0.062499048828642344 ], [ -0.08811016929752587, 0.1734619046501171, -0.03566464880574339 ], [ 0.010689259352299483, -0.04296797072840309, -0.04961607267219587 ], [ 0.08545673921358998, 0.013745221377419658, 0.00671757315643203 ], [ -0.03074551102373383, -0.04130148437813479, 0.08790761777525646 ], [ -0.051357223863879545, -0.022539166180898206, -0.053795863973578495 ], [ 0.10048201010709298, -0.056092630600174824, -0.04313360120650152 ], [ 0.2561533193617823, -0.20303946626402486, 0.08477369989642713 ], [ -0.11592616515911502, -0.024863032236851206, 0.02208917167178941 ], [ -0.14066732709696178, 0.11315431005466975, -0.0642797435899186 ], [ -0.09774229379457926, -0.03828604294188191, -0.46964627480049675 ], [ 0.12030861082690124, 0.14634324344034194, 0.06731169150970752 ], [ 0.027094132883772982, -0.003575016370331486, -0.03497944976176273 ], [ -0.051882294590940445, -0.04302736321589259, 0.025980999397465343 ], [ 0.06342834842510152, 0.03617737823670257, 0.03827359880164601 ], [ -0.004693034953012715, -0.0017163657553460627, 0.0029814514499060672 ], [ 0.0003361974746375625, 0.0048831423350462234, 0.005741170946517983 ], [ 0.004946648587902966, -0.0023469031420095365, -0.0028908457676926408 ], [ 0.0014824981942185569, -0.0014695398333117557, 0.0008213646776362473 ], [ 0.004317859551520569, -0.00033907711039462933, 0.0015471871546183817 ], [ 0.00018866756415497347, 0.0024777723027548096, 0.0012572695403622518 ], [ 0.002184409410003618, -0.00022692558207029105, 0.0006927580878429553 ], [ 0.01152995872716175, 0.01177930433048349, 0.0049318904546479985 ], [ 0.020677018865350633, 0.021102536470524357, -0.010551191102161543 ], [ 0.0022931156598328937, -0.0012014251755019898, -0.0009628782062692502 ], [ 0.04829051462673746, -0.00787714076932237, -0.08737411382919273 ], [ 0.00021067620886969918, -0.0017372945366518886, -0.11143177365127281 ], [ -0.013149188197773895, -0.013732108750311585, -0.0006921410230378695 ], [ 0.01880828952521547, 0.03046094130445511, -0.009773997980156018 ] ]

null

0.883719

0.085216

null

CO_3798950114336557036259976

3798950114336557036259976365192181414182397256595564676839423524982691247424063443744322211110207518776937026728186494002676212096389819658816725632987768

10871690640431522954025849000244395677846297763731111777734348858740003844577788702648280565685904147700544508201994840341760679392193693907770705004291502

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 0.144922, 0.443218, -0.817115 ], [ -1.486461, 3.09988, -2.172212 ], [ -0.019061, 3.313244, -2.041017 ], [ 0.558257, 4.497376, -2.563656 ], [ 1.902882, 4.685717, -2.539651 ], [ 2.737679, 3.662734, -2.0306 ], [ 4.150753, 3.682427, -2.021288 ], [ 5.090762, 5.206956, -2.643156 ], [ 4.86113, 2.597783, -1.582172 ], [ 4.198187, 1.448371, -1.136942 ], [ 5.207342, -0.049178, -0.578916 ], [ 2.814914, 1.364805, -1.100439 ], [ 2.160335, 0.319525, -0.703662 ], [ 2.093772, 2.516617, -1.534208 ], [ 0.725572, 2.38127, -1.493608 ], [ -2.029362, 3.987174, -1.841799 ], [ -1.804215, 2.230146, -1.6087 ], [ -1.734324, 2.927, -3.222564 ], [ -0.097661, 5.246739, -2.986621 ], [ 2.346114, 5.590496, -2.932603 ], [ 5.941828, 2.615336, -1.587665 ], [ 2.878053, -2.197642, -4.154631 ], [ 2.409519, -2.030821, -2.729993 ], [ 1.1183, -2.661469, -2.573534 ], [ -0.26606, -1.904922, -2.383921 ], [ -0.74929, -1.768248, -0.44886 ], [ -0.260684, -0.068714, -3.139146 ], [ -1.246802, -2.840397, -3.212048 ], [ -1.312333, -4.265897, -2.989731 ], [ -2.533593, -4.611291, -2.168285 ], [ 3.857973, -1.73073, -4.271021 ], [ 2.181483, -1.713605, -4.839731 ], [ 2.961672, -3.251301, -4.422328 ], [ 2.335856, -0.983622, -2.447348 ], [ 3.070362, -2.526711, -2.019792 ], [ -0.393174, -4.605981, -2.511465 ], [ -1.362441, -4.710475, -3.982945 ], [ -2.497686, -4.117069, -1.198212 ], [ -2.57471, -5.690361, -2.008831 ], [ -3.442657, -4.301297, -2.683159 ], [ 0.283381, 4.840123, 12.623032 ], [ -0.740099, 5.228048, 11.722971 ], [ -0.691927, 4.728893, 10.463368 ], [ -1.685267, 5.176268, 9.593465 ], [ -1.719548, 4.719363, 8.293264 ], [ -0.768657, 3.810714, 7.826167 ], [ 0.214811, 3.371217, 8.702696 ], [ 0.261213, 3.820065, 10.013874 ], [ -0.77278, 3.301862, 6.450576 ], [ 0.043926, 2.386078, 5.985896 ], [ -0.3157, 2.223736, 4.669765 ], [ -1.356154, 3.038649, 4.340438 ], [ -1.650565, 3.734667, 5.492132 ], [ -1.968027, 3.028299, 3.054354 ], [ -3.111466, 3.774765, 2.751735 ], [ -3.716168, 3.610451, 1.536675 ], [ -3.146281, 2.70383, 0.641931 ], [ -2.033102, 2.036511, 0.873561 ], [ -1.416981, 2.176397, 2.063522 ], [ -0.23379, 1.347709, 2.382576 ], [ 0.34174, 0.562946, 1.436814 ], [ 1.260095, -0.315714, 1.819638 ], [ 1.750035, -0.414849, 3.121636 ], [ 1.2705, 0.445648, 4.066513 ], [ 0.25195, 1.332126, 3.70392 ], [ 0.094197, 5.381598, 13.545001 ], [ 1.270121, 5.11022, 12.239607 ], [ 0.250334, 3.76603, 12.820714 ], [ -2.419907, 5.879428, 9.961581 ], [ -2.510516, 5.081006, 7.646704 ], [ 0.950799, 2.664939, 8.343476 ], [ 1.038119, 3.45588, 10.669324 ], [ -2.362038, 4.431604, 5.612728 ], [ -3.538339, 4.439592, 3.493275 ], [ -4.621, 4.140621, 1.274054 ], [ -3.636603, 2.514772, -0.304942 ], [ 1.66184, -0.955892, 1.05321 ], [ 2.515034, -1.144974, 3.344179 ], [ 1.621466, 0.443388, 5.089844 ] ]

[ false, false, false ]

C34H30Br2N5O4PRuS2

Br2C34H30N5O4PRuS2

A34B30C5D4E2F2GH

[ "Br", "C", "H", "N", "O", "P", "Ru", "S" ]

[ 0.02531645569620253, 0.43037974683544306, 0.379746835443038, 0.06329113924050633, 0.05063291139240506, 0.012658227848101266, 0.012658227848101266, 0.02531645569620253 ]

[ 44, 6, 6, 6, 6, 6, 6, 35, 6, 6, 35, 6, 8, 6, 7, 1, 1, 1, 1, 1, 1, 6, 6, 8, 15, 16, 16, 8, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 8, 6, 6, 6, 6, 6, 6, 6, 7, 6, 6, 7, 6, 6, 6, 6, 7, 6, 6, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

79

8

0

[ 0, 0, 0 ]

[ "OMol25_train_data0007_52991" ]

null

data/MD/5600/MD_6168436754905778909855600.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "Br2C34H30N5O4P1Ru1S2", "data_id": "metal_complexes", "homo_energy": [-6.872806979560459, -6.872806979560459], "homo_lumo_gap": [6.722545705933903, 6.722545705933903], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [216.999948151266, 216.999948130287, 433.999896281554], "lowdin_charges": [0.703389, -0.065084, -0.317379, -0.008099, -0.020818, -0.19128, -0.633844, 0.755591, -0.173145, -0.601089, 0.767807, -0.403385, -0.283199, -0.123784, 0.013961, 0.085169, 0.022414, 0.090997, 0.117008, 0.081792, 0.094883, -0.067845, -0.286464, -0.327339, -0.112247, 0.310729, 0.362079, -0.322947, -0.273502, -0.080506, 0.079658, 0.072363, 0.076891, 0.05805, 0.117706, 0.108264, 0.118816, 0.050118, 0.078487, 0.079468, -0.07883, -0.076933, -0.281013, 0.002601, -0.026735, -0.157273, -0.012566, -0.006727, -0.26118, 0.191001, -0.17624, -0.138249, 0.18237, -0.077185, -0.009887, -0.047192, -0.145376, 0.115065, -0.120253, -0.108336, 0.01231, -0.150008, -0.02254, 0.008281, -0.078274, 0.0926, 0.095828, 0.095803, 0.121359, 0.104425, 0.114378, 0.103895, 0.142813, 0.112217, 0.107288, 0.107199, 0.079826, 0.113136, 0.118718], "lowdin_spins": [4e-06, 6e-06, 1.8e-05, -1.9e-05, 2.5e-05, -1e-05, 1.9e-05, 1e-06, -1.5e-05, 1.5e-05, 3e-06, -1e-05, -2.3e-05, 1.1e-05, -1.9e-05, 1e-06, 3e-06, 1e-06, -1e-06, 1e-06, -1e-06, 0.0, 0.0, 1e-06, 2e-06, -1.7e-05, -9e-06, -0.0, -0.0, -0.0, -0.0, -0.0, 0.0, -0.0, -0.0, 0.0, 0.0, -0.0, -0.0, -0.0, 0.0, -2e-06, -3e-06, 2e-06, -3e-06, 1e-06, -3e-06, 2e-06, -5e-06, 5e-06, -7e-06, 5e-06, 1e-06, -5e-06, 9e-06, -5e-06, 1e-05, 1e-06, 8e-06, 1e-06, -9e-06, 6e-06, -3e-06, 8e-06, 1e-06, -0.0, -0.0, 0.0, 0.0, 0.0, -0.0, 0.0, -0.0, 0.0, -0.0, 0.0, -0.0, -0.0, -0.0], "mulliken_charges": [0.263974, -1.659912, 1.060249, -1.099099, -0.900319, 0.548263, -0.030038, -0.246694, -0.336012, -0.227614, -0.196202, 0.359419, -0.065393, -0.251693, 0.715004, 0.538591, 0.082331, 0.362512, 0.515024, 0.351454, 0.432651, -1.336144, 0.41857, -0.477697, 1.22337, -0.567366, -0.521185, -0.273648, -0.247155, -1.042754, 0.396688, 0.26475, 0.343936, -0.282502, 0.263165, 0.27522, 0.347089, 0.257616, 0.36706, 0.266921, -0.842203, -0.461382, 0.9474, -0.742096, -0.455126, 0.288984, -0.821018, -0.41899, 0.235425, -0.819242, 0.567038, 0.035304, -0.131237, 0.786738, -0.532457, -0.97669, -0.304135, -0.347928, -0.058476, -0.572696, 0.507095, -0.322684, -1.336032, -0.513862, 0.925654, 0.240379, 0.345168, 0.336747, 0.417629, 0.248961, 0.464814, 0.394942, 0.164148, 0.361595, 0.417572, 0.575063, 0.469117, 0.458617, 0.575435], "mulliken_spins": [0.001209, 0.000695, 3.8e-05, -0.002116, 0.005639, -0.007007, -0.000233, 3.5e-05, -0.001301, 0.002063, -2.6e-05, -0.00192, 0.000169, 0.001292, 0.002006, 5.6e-05, -0.000203, -3.8e-05, -0.000212, 0.000201, -4.3e-05, 0.000131, 0.000292, 6.8e-05, 0.000222, -0.00023, -0.000154, -0.000123, -9.8e-05, 2e-05, -8e-06, -1.2e-05, -1.6e-05, -0.000282, -5.5e-05, 0.000102, 2e-06, 3.2e-05, -2.9e-05, -8e-06, 6e-06, -3.2e-05, 1.4e-05, -0.000993, 0.001569, -0.004224, 0.001133, -0.00058, 0.005706, -0.000195, -0.004022, -0.003652, -0.000923, -0.002025, 6.1e-05, -0.000306, -2.6e-05, -0.001145, 0.005371, 0.000324, -0.000205, -0.000227, 0.001759, -0.003954, 0.007196, -2.4e-05, 3.3e-05, 2.8e-05, -0.00011, 0.000134, -2.5e-05, -0.000121, 9.8e-05, 1e-05, 7.8e-05, -0.000251, -0.000142, 0.000127, -0.000626], "n_basis": 2162, "n_scf_steps": 30, "nl_energy": 43.92034023353527, "num_atoms": 79, "num_ecp_electrons": 28, "num_electrons": 434, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/metal_organics/outputs_low_spin_241118/704475_4_0_1/step12/orca.tar.zst", "spin": 1, "unrestricted": true, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "6168436754905778909855600419681467857250924611611569682167898195546437993243937642941221109505381455308685449268523398985423459528581538944837551369988736", "id": "MD_6168436754905778909855600"}

PO_1000846916508852041961218

10008469165088520419612183933999066585308999595451936685260008050430678039755807642776589043250150400684133449234621498168608874011242886889288826855001522

2025-06-19T02:19:18

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-31,181.05772

[ [ -3.2968679816806894, -9.009357910324487, 5.7525743555380355 ], [ 9.103423989120701, 4.715264969726266, -6.2315386688497965 ], [ -1.64989949404139, 1.7576944419976885, 0.6002037149750675 ], [ -0.7567328471529602, 0.6819044835642346, -1.602782893784261 ], [ 0.4612634494234066, 1.4242988529517524, 1.9936812093541272 ], [ 0.40390840707616044, -2.0835218340533825, -0.4160690060341199 ], [ 1.24649867418948, -0.5890894008161981, 0.08897632259559793 ], [ 0.6900414600385651, -1.2679845107480965, -0.7426365159014467 ], [ 0.8625896459785516, -0.07216891712294016, 0.649254659129939 ], [ 4.804010612928896, 0.1862313408824278, -0.9130381904948751 ], [ -3.8067014246654702, 0.8259762086129216, -0.04153139244009633 ], [ -1.1374512389450582, -0.8968555117152996, 0.7441129977138157 ], [ 1.1162345969076601, 0.49972000793976057, -0.0039019064508256716 ], [ -0.785151046842246, -0.42117825119816293, -0.7103610441155698 ], [ -0.7112201525904505, -0.3208222765775087, 0.7081505637175514 ], [ -0.7423887643822048, -2.3862542388049963, -0.020622922850771445 ], [ 0.531115493891518, 1.8829501127890296, -0.7578681435501838 ], [ 0.7439686045494256, 0.757439694887186, 0.06378141233774476 ], [ 0.5264858623472278, 2.2677366071527896, -4.605170992572419 ], [ -2.522154586016469, -0.5527150246404718, 3.4140840179707017 ], [ 1.9026641506039768, -1.6461094820085531, 1.1961066939469556 ], [ 0.2685031515266347, -1.6850508991955033, -2.0826264730212025 ], [ -0.17032207323357232, 2.498327862697693, 1.799882339968329 ], [ -5.557058194799683, 4.618320180770193, 0.5080687404863697 ], [ -1.5662123424225847, -1.0470434288457955, -6.73174446105736 ], [ 1.1663880816030185, 0.30636074580551864, 5.484562798972785 ], [ -0.2041680777925267, -0.29226261478165705, -0.5372210930275062 ], [ -0.3559062159795993, 8.613517625574822, -1.5183078018314284 ], [ 1.4729144064645685, -6.478450877112681, -1.1729419783199015 ], [ 0.14296954446266968, 1.3650735900244253, -3.1640858686175837 ], [ -2.813570125086945, -1.3220839191837102, 0.029878072173984516 ], [ 2.5063022940179502, -0.11984000152950568, 3.0108641009508164 ], [ 0.07484800681835418, -1.2941671874926908, -0.8616735104312675 ], [ 0.1245804476283758, 0.49360705544817834, 0.29720921194749295 ], [ -0.09678440352881777, 0.6846834863360054, 0.3048157183777181 ], [ -12.590227294598414, -0.17237165398366472, -5.067029703844464 ], [ 12.048632034855922, 0.7514925271399034, 4.931110279046102 ], [ -0.10057163877003167, -0.48839023531978204, -0.12602185959098908 ], [ -4.748009153653673, 1.7756886687787947, 1.9331958486727483 ], [ 4.908445745865636, -1.5411991063277621, 0.3163854263627408 ], [ -1.6053542542491206, -2.3251642060367006, 3.3301135307622283 ], [ -0.36018946847996797, -0.3647291114068498, 1.381664971393236 ], [ -0.06054151357864193, 1.5332020492979848, -0.7804247932338928 ], [ 0.5316935807697493, -1.2626798617291095, -0.4510778692182583 ] ]

null

13.572705

3.861188

null

CO_7193789259409665673361410

7193789259409665673361410127758972349894761235144107703644522923018761338136553273356951671975474381052706189055953251560748007817895178537378345018823336

9938230897292218460706226068376413111904494394554177275341197374371017405807972280479669480773662038744382435378498484348506364469803472303097376667227040

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 4.114481, 1.239602, 1.551521 ], [ 4.752847, 1.533942, 1.129803 ], [ 2.835994, -1.531581, -3.074137 ], [ -1.759708, 2.279517, -4.243934 ], [ -1.579041, 2.54769, -3.375689 ], [ -1.567814, 1.371509, -4.149651 ], [ 2.534408, -0.643055, -2.724559 ], [ 1.567859, -0.389475, -2.720963 ], [ -0.376637, -0.376475, -0.183992 ], [ -1.131439, -3.619134, 2.282145 ], [ -2.015067, -3.458238, 2.3095 ], [ -0.696345, -2.92601, 1.614597 ], [ 2.963528, -1.186642, 1.342103 ], [ 3.008174, -1.056054, 0.393154 ], [ 3.742602, -0.613515, 1.514573 ], [ -3.035647, 1.637195, 0.838846 ], [ -3.323945, 0.716864, 0.551427 ], [ -2.495971, 1.334961, 1.58069 ], [ 2.241294, -5.273744, -0.184192 ], [ 1.595893, -5.29803, 0.445741 ], [ 1.713705, -4.63234, -0.807055 ], [ -0.106649, -0.115629, -3.000505 ], [ -0.196234, 0.667937, -2.537792 ], [ 3.444502, 1.77454, 1.632562 ], [ -0.769837, -2.299858, -1.776205 ], [ -0.729848, -2.12657, -0.888133 ], [ -1.704217, -2.183085, -1.965668 ], [ -4.144391, -0.262875, 2.755067 ], [ -3.988187, -1.110016, 2.647855 ], [ -1.05802, 4.12047, -1.522348 ], [ -1.811219, 3.639248, -1.31368 ], [ -0.62224, 3.948268, -0.745135 ], [ 0.864399, 0.799168, 3.257226 ], [ 0.135265, 0.4262, 2.722172 ], [ 1.507826, 0.080337, 3.059783 ], [ -0.085761, 0.561309, -0.304338 ], [ 0.666107, 0.624322, -0.000615 ], [ -0.331221, -0.823251, -2.362293 ], [ -0.17489, -1.930844, 0.392262 ], [ 0.647832, -2.249364, 0.469066 ], [ -3.797288, 0.304275, 1.924232 ], [ -0.338369, 4.708363, 1.163788 ], [ -0.700369, 5.492916, 1.56456 ], [ -0.590159, 4.200252, 1.950085 ] ]

[ false, false, false ]

H29O15

A29B15

[ "H", "O" ]

[ 0.6590909090909091, 0.3409090909090909 ]

[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]

44

2

0

[ 0, 0, 0 ]

[ "OMol25_train_data0015_549724" ]

null

data/MD/8749/MD_8253194125783684336578749.json

null

{"basis_set": "def2-TZVPD", "charge": -1, "composition": "H29O15", "data_id": "biomolecules", "homo_energy": [-6.218481991218525], "homo_lumo_gap": [8.443448180886936], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [74.999845400397, 74.999845400397, 149.999690800795], "lowdin_charges": [0.138934, -0.067647, 0.052937, -0.017173, -0.028597, -0.013149, -0.13528, -0.007149, 0.01076, -0.121688, -0.076873, 0.024357, -0.072849, 0.022952, 0.014578, -0.058577, 0.069947, 0.031051, -0.063963, -0.039903, 0.100297, -0.055318, -0.017205, -0.015511, -0.036744, -0.151906, 0.060352, -0.035274, -0.070963, 0.007638, -0.003872, -0.047019, -0.089206, 0.029796, 0.03343, 0.021303, -0.123921, -0.010272, -0.282706, -0.089643, 0.058499, -0.036796, 0.037333, 0.055035], "mulliken_charges": [-0.492514, 0.207379, 0.284289, -0.634734, 0.318956, 0.3316, -0.693852, 0.487489, 0.358565, -0.665426, 0.211135, 0.466359, -0.547319, 0.289235, 0.303475, -0.614659, 0.345154, 0.316319, -0.650672, 0.308919, 0.33802, -0.844394, 0.238638, 0.262665, -0.734279, 0.489042, 0.310497, -0.603592, 0.300666, -0.59515, 0.284074, 0.302159, -0.669524, 0.303173, 0.341696, -0.414411, 0.104014, 0.520158, -1.223451, 0.115401, 0.245964, -0.587086, 0.287077, 0.298948], "n_basis": 861, "n_scf_steps": 12, "nbo_charges": [-0.90946, 0.44947, 0.4759, -0.94105, 0.46491, 0.47284, -1.03659, 0.5151, 0.50258, -1.02509, 0.43686, 0.51356, -0.96577, 0.47216, 0.48041, -0.89201, 0.45368, 0.47239, -0.93416, 0.46229, 0.47205, -0.99186, 0.47608, 0.47392, -0.95706, 0.47748, 0.44475, -0.93917, 0.45665, -0.9364, 0.4568, 0.47817, -0.9668, 0.47705, 0.48811, -0.99303, 0.43787, 0.49857, -1.21572, 0.4431, 0.44799, -0.92699, 0.4623, 0.46813], "nl_energy": 16.716248903843905, "num_atoms": 44, "num_ecp_electrons": 0, "num_electrons": 150, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/solvated_protein/outputs_240923/spf_1918976_-1_1/step0/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "8253194125783684336578749283836862638851764364513777753906438585186833937208896119885735613493488903237933855010451130312540771256156305376845036605094455", "id": "MD_8253194125783684336578749"}

PO_1000877606027315482231764

10008776060273154822317644690956272329736409133333671940037808369770099404806104454926313419130264390891578093676749738586690250413829491869882653067726370

2025-06-19T02:13:45

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-72,303.900957

[ [ 0.3467022316131413, 0.3313260565338128, -1.708444031644573 ], [ -0.09485818431767547, 0.3157494896590328, 2.010621540870214 ], [ -0.1842021232709032, -0.5983316946226385, -0.3054001815922685 ], [ -0.7845739369832895, -0.03702229422106626, -1.6599875265852675 ], [ 0.7478512277250924, -0.3717428242476559, 1.3346219046920464 ], [ 0.09661018556551523, 0.229794984836007, 0.6867294161193344 ], [ 1.064456997645316, 0.052749990551025215, 0.21447002613550067 ], [ -0.31935283958833116, 0.10461079071792184, -0.14159482692107278 ], [ -0.20692476338718024, 0.25168026801178267, 0.037360857110789986 ], [ -0.5200433972497299, -0.030531440958436157, -0.45978465361801857 ], [ 0.25744169925273425, -0.19028309123675513, -0.8589711779615284 ], [ -0.2912196209948608, -0.10607688527273854, -0.6310376205321299 ], [ 0.5261048248300874, 3.0770599336046605, 2.595652814995766 ], [ 0.8870026837062939, -1.1133979499986808, -1.1315409922419468 ], [ 0.5365019039971788, -0.6168146881514396, 1.1896453569508354 ], [ -0.701943714531462, -0.1269601580491891, -0.3650261766884315 ], [ -0.25557764932070437, -1.1352603503546015, -1.190629986691484 ], [ -0.6212943215260268, 0.005322646742468561, 0.42557751188188775 ], [ -0.34907674840517844, -0.12110272180897952, -0.722548793924953 ], [ 0.2210046395772248, 0.1392087401639403, 0.5776412545977773 ], [ 0.536371857589507, -1.4977908084388634, 2.6989231352687724 ], [ -0.6700017662727339, 0.059397115475543286, -2.3020546148655674 ], [ 0.005454390078354372, 0.4818180323470147, -0.6679357818832397 ], [ 0.17510926199142773, -0.44281136055692694, -0.7672361643106606 ], [ -0.21116512988359548, 0.695826288320043, 0.4699359353044174 ], [ 0.12390789841289941, 0.7605679049165682, 0.6303063473160361 ], [ 0.1856133504801344, 0.10516954289892701, -1.1401794367145437 ], [ -0.20837044338136204, 0.08142041547938979, 1.0539649419203085 ], [ -0.19847529501114086, 0.1478213193367907, 0.4600890208331271 ], [ -0.3402486593491518, -0.44761865534301465, 0.380150023684547 ], [ 0.2554590186119266, -0.21189491185974357, -0.3055656063820986 ], [ 0.3732614721550391, 0.35046267595740105, -0.4923938031972455 ], [ 0.5263428575786493, -1.5524799765619375, -0.43362321418713273 ], [ 0.5635221947926099, -0.8079851185779081, 2.1287693964379732 ], [ -0.6754448949183954, 1.3742184904357964, -0.899554038952074 ], [ 0.09219313284657711, -0.02467647297744694, -0.48537119433883275 ], [ -0.3669750730311607, 1.1659850868632304, -0.4853826100377269 ], [ 0.023379197068888295, -0.07794788328876963, 0.15821593024466177 ], [ 1.1060917998623312, -0.34430534622191983, 0.68864673931287 ], [ -1.956153950434233, -0.17176523354646667, -1.1126236365124322 ], [ -0.5077034381217589, -0.18083834875217944, -0.0898796026261093 ], [ 0.9225189798484813, 0.74230931728855, 0.4149498561659627 ], [ 0.16421158900121052, -0.16157430544634105, -0.0018795279742241581 ], [ 0.24253176805571522, 0.16300178202877277, 0.1223318120565762 ], [ -1.608947319765001, 1.2479733048074335, 0.7353717091070378 ], [ 1.833491648752466, -0.9373965151432333, 0.08402355478171118 ], [ -0.15748758808639218, 0.05789646529164179, -0.7241070368239958 ], [ 0.9229546790229388, 0.6180649642906775, 0.4671484478915766 ], [ -0.26107574815608564, 0.2188075289166498, 1.1910526760829676 ], [ -0.7814681983972257, 0.4645927197351127, 0.27790943030502663 ], [ 0.31168025580189473, -0.015375352326254983, 0.05335707947509544 ], [ 0.2821948939542802, -0.33302159635198725, -0.25272768409634866 ], [ -0.4754114598523459, -0.22454360907852583, -0.27204345800168006 ], [ 0.4483341419845116, 0.21272568677565742, 0.6084324798391546 ], [ -0.3853940460864342, -0.16570334316750537, -0.2814575015122027 ], [ -0.19526444971994417, -0.5028570625646823, -0.5964816314928573 ], [ 0.3677585396453513, -0.35023271647337245, 0.2677726496415473 ], [ -0.39054792560471174, 0.309343482807102, 0.002211817371762844 ], [ 0.12186777932315168, -0.6941966715918785, -0.8168882324298197 ], [ 0.7660257916954848, 0.014869359186084653, -0.10670397738090694 ], [ -0.8872896188406588, -0.1213318585399347, -0.5754848187922709 ], [ -1.2211383905638635, -0.4554590807564343, -1.401474911363307 ], [ -0.42287471661354503, 1.9097937687840048, 1.225781803222134 ], [ 1.620142366569202, -1.8946832401032656, -0.9372529447319167 ], [ 0.8656400544204258, -0.8829866202665273, 1.9617471286716643 ], [ -2.1104396920911688, 1.0850889193578281, -2.8478300772859777 ], [ 0.6944132613384636, 0.12556281479807235, -0.02486786591115771 ], [ -0.287119842429871, -0.42880193259879634, 0.18503474938123227 ], [ 0.7625269828285813, -0.2152699478111602, 0.22713754383083803 ], [ 0.22233744813414294, 0.3478639075307824, 0.1014202057211588 ], [ -0.735634373025736, -0.03810364886991198, 0.38724961137739417 ], [ -0.26315119420592453, 0.17730698971680778, 0.22836786820804492 ], [ -0.10487540867516944, 0.10116705488487233, 0.20465828435810024 ], [ 0.5117150278416887, 0.19766431759105688, 0.417105160685993 ], [ -0.6538476781624607, 0.04393629967378392, 0.3237626932178766 ], [ 0.9079586672856104, 0.03722376587992676, 0.1549092342204084 ], [ 0.05737273153832525, 0.17065652235792883, 0.4870160834209231 ], [ -0.20035615995910935, -0.27442275704595664, -0.48195049559183983 ], [ 1.4271207931495435, 0.08187457517593291, -0.32476280100071936 ], [ 0.9007560811923809, 2.2607752933983485, 1.404528559395408 ], [ -0.7442257663069451, 1.0196206061091801, -1.342415176069944 ], [ 0.9777550730771299, -0.9840656405725406, -0.392087039494797 ], [ -1.1551017092076645, -0.4404023909799391, 0.6099773530007538 ], [ -1.6104549119279599, -0.9804725236345935, 0.29260781111803547 ], [ 0.08487633834233972, -0.1409864010232582, 0.5703890976318726 ], [ -0.08558997378942142, -0.4778590988237858, -0.30346450072078157 ], [ -0.5410769767282859, 0.09890834058792299, -0.3572494632161368 ], [ 0.09161458316974212, -0.8716561277376096, 0.459141003604247 ], [ -0.28953631962865395, 0.23095815199359365, 0.6059309505414039 ], [ -0.008857039679798567, -0.19247449404788305, -0.6225898490843044 ], [ -0.15682594034913896, 0.2604057186218967, -0.1735741076005085 ], [ 0.34744353213231766, -0.023974716027863153, 0.04113549394556672 ], [ 0.29876051286747857, 0.031756931661336495, 0.018353975562471078 ], [ 0.2977977889274106, 0.18397483773436332, -0.4214758307004155 ], [ 0.1358320587063768, -0.01811784543039159, -0.16830802513183946 ], [ 0.3993352883836027, -0.26908864318252684, -2.139775878522154 ], [ -0.28911949235281853, 1.0004695370847396, 2.719283239934645 ], [ -1.6135966973830538, -0.4525711146244989, -0.031282768780695164 ], [ 0.1620643063236462, -0.6035239864250327, 0.7034165453770675 ], [ 1.4837766496505604, 0.08797554632588299, 0.8292543139678727 ], [ 0.6089591446502952, 0.4556771617429651, -0.9970299664391243 ], [ -0.3323941957114163, 0.2461572808959296, 0.08840039544418454 ], [ 0.4182170600426905, -0.5014321056635381, 0.18254622986645558 ], [ 0.37095735217284886, 0.4826574975922669, -0.01835556964655088 ], [ 0.10844847100695151, 0.35183585083698526, -1.4473031831515508 ], [ -0.4331405152433543, -0.7007943799099228, -0.3003548026355518 ], [ -0.5944684061441977, 1.0105089757752168, 0.3126905451540214 ], [ -0.1301432354241569, -0.1991852794914591, -0.5073543337082816 ], [ -0.22179720789729035, -0.1433849319206266, 0.26567725182967733 ], [ -0.38801302338541943, 0.39119229552742263, -0.2663767462083091 ], [ 0.06448440341693872, -0.6626394632391215, 0.23982177369797977 ], [ 0.35362189349323886, -0.5016822740199333, 0.38282649085453935 ], [ -0.12251235493413087, 0.2928618361294624, 0.04360930674915556 ], [ 0.8279270075721332, -0.6721489975282311, -0.1242927411630046 ], [ -0.061915511211299575, 0.7860584920601916, -0.6378448223515006 ], [ -0.1905774825708481, -0.36468483700708487, -0.3410309432557993 ], [ -0.7595899600446415, 0.49081977372360597, 0.8202333407381897 ], [ -1.3110155763528195, 0.5250190478834719, -0.31406721673416776 ], [ 0.9650848814343039, -0.2582580245677957, -0.3168304329313418 ], [ 0.309935659331716, 0.560345905130498, 0.5610041590113232 ], [ -0.04777130601532488, -0.5941802883022897, 0.28500994359508147 ], [ -0.6143596444023388, -0.3955122633836939, -0.3276805405095003 ], [ -0.0997288825124858, 0.20975457116123652, -0.48672827411141767 ], [ 0.22860502678146616, 0.24650319714124722, 0.6606139994384945 ], [ 0.13827614955518736, -0.9183284413350767, -0.6083786409349108 ], [ 0.09664731229795456, -0.3887831716842336, 0.20755329531322722 ], [ 0.4721127342484917, 0.5853155867344948, 0.32545525055615976 ], [ 0.49026390117835783, 0.1782899225292423, 0.06189458242999376 ], [ -0.3146320881411567, -0.398211304841139, 0.18198490658209587 ], [ 1.5722485217680007, 0.14985382796060903, 0.9540092880919534 ], [ -0.9513090125048984, 0.0754696996094781, -0.3978581895064287 ], [ -0.7007993164283634, -1.384525375297211, -1.6727693555357472 ], [ 0.2451330047415543, 0.10949398447503515, -0.45162140046740473 ], [ 0.3678428204133126, -0.04802965048038746, 0.5439595435431769 ], [ 0.5255992944885209, -0.445684260023205, -0.7203022666579042 ], [ -0.1556960946910269, 0.6359122782261062, 0.1860815484009932 ], [ -0.15988910146365182, -0.1055509917926042, 0.26194843205667817 ], [ -0.22708473336793614, 0.08755594225842467, -0.594053070108308 ], [ -0.29615397970872914, -0.017471830001533878, 0.07003104468365341 ], [ -0.3200035858473612, 0.6298810868211978, -0.45677435438847463 ], [ 0.436885018746816, 0.27454740413658396, 1.2391430560245889 ], [ 0.025698178028467702, -0.10142781618708818, 0.384044165403242 ], [ -0.13625027437802364, 0.06892557308534225, 0.020455955398928652 ], [ -0.13670258288015152, -0.052288786031290696, -0.041343084830410985 ], [ 0.49197440481805566, 0.4327766526966221, 0.9623328752477556 ], [ -0.5958521225475355, -0.2971758904480183, -0.38216875119438504 ] ]

null

4.059864

1.04079

null

CO_8247185297849707330149298

8247185297849707330149298782492362458992852084539303851776873378573015220027888043379245064774875349518012392973462054697134870464495092138410921757664208

1717684418809051235525080410338702266171781003003489154864725733086973528812828183295165978767163667947522862224311857154252206430728079213087589245849817

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -13.41689, -4.07384, -6.26309 ], [ -11.94052, -4.31426, -6.54909 ], [ -11.65391, -5.5255, -7.19025 ], [ -14.07722, -3.79769, -7.45154 ], [ -13.63326, -3.1463, -5.73304 ], [ -13.82906, -4.99806, -5.85809 ], [ -11.64321, -4.43887, -5.50785 ], [ -11.3914, -3.47134, -6.96868 ], [ -11.26196, -5.40108, -8.05771 ], [ -14.75366, -4.47361, -7.53619 ], [ -13.01116, -12.25752, -0.94024 ], [ -11.73778, -11.91462, -0.18003 ], [ -11.77812, -10.58022, 0.0604 ], [ -13.23846, -11.41557, -2.07127 ], [ -13.96017, -12.122, -0.42148 ], [ -12.84499, -13.28189, -1.27365 ], [ -10.75107, -11.99562, -0.63605 ], [ -11.60332, -12.50432, 0.72676 ], [ -12.43125, -10.04283, -0.39372 ], [ -13.61463, -10.56047, -1.85012 ], [ -12.09911, -10.02229, -5.57602 ], [ -12.24726, -11.32743, -6.10643 ], [ -11.04563, -9.74769, -5.52242 ], [ -12.77577, -9.24525, -5.9316 ], [ -12.35277, -10.17675, -4.52726 ], [ -12.04177, -12.08505, -5.55381 ], [ -12.81061, -8.37274, 2.63632 ], [ -12.84129, -9.78649, 2.67491 ], [ -13.80097, -7.98097, 2.40436 ], [ -12.37491, -7.90705, 3.52029 ], [ -12.19051, -7.98461, 1.82828 ], [ -12.56716, -10.19301, 1.84957 ], [ -11.72637, -5.59008, -2.75975 ], [ -11.44105, -6.59947, -1.82821 ], [ -12.38397, -6.16755, -3.40952 ], [ -12.14926, -4.74359, -2.21871 ], [ -10.76117, -5.44363, -3.24456 ], [ -10.82646, -7.21314, -2.23722 ], [ -15.59612, -10.70769, -4.92469 ], [ -16.52506, -11.55395, -5.51168 ], [ -16.03071, -9.83143, -4.44364 ], [ -15.15974, -11.3598, -4.16811 ], [ -14.85373, -10.32413, -5.62457 ], [ -16.13775, -12.09732, -6.20185 ], [ -14.45493, -7.24781, -8.52186 ], [ -15.99876, -7.47927, -8.32406 ], [ -16.83334, -6.20663, -8.28344 ], [ -16.37692, -5.29716, -7.3298 ], [ -17.30461, -4.26484, -7.0507 ], [ -16.51845, -8.42085, -9.33258 ], [ -14.16623, -6.58247, -7.70819 ], [ -14.33616, -6.64335, -9.42109 ], [ -13.77695, -8.09956, -8.4674 ], [ -16.18732, -7.96726, -7.36782 ], [ -17.84947, -6.48136, -8.00043 ], [ -16.83758, -5.64195, -9.21576 ], [ -16.81356, -3.46503, -6.49638 ], [ -18.06501, -4.71804, -6.4147 ], [ -17.77174, -3.69906, -7.85679 ], [ -16.05783, -9.31494, -9.24015 ], [ -17.39588, -8.66678, -8.89698 ], [ -15.29299, -8.41289, -0.06493 ], [ -14.92111, -8.60063, -1.5679 ], [ -15.51925, -7.35406, -2.30291 ], [ -14.95667, -7.49353, -3.62743 ], [ -15.4644, -6.60868, -4.48752 ], [ -13.4772, -8.63557, -1.61893 ], [ -16.37867, -8.32292, -0.02855 ], [ -15.00769, -7.41107, 0.2561 ], [ -14.98479, -9.25445, 0.55546 ], [ -15.24106, -9.50636, -2.08305 ], [ -15.122, -6.4373, -1.86721 ], [ -16.60728, -7.37615, -2.36467 ], [ -15.42474, -5.54379, -4.25833 ], [ -16.52103, -6.80267, -4.67195 ], [ -15.13568, -6.76784, -5.51451 ], [ -13.07474, -7.81822, -1.18298 ], [ -13.12217, -8.53354, -2.55896 ], [ -17.22826, 0.63146, -2.79234 ], [ -17.08551, -0.8788, -2.491 ], [ -15.60307, -1.31962, -2.37952 ], [ -15.61182, -2.66599, -2.07531 ], [ -14.29759, -3.23021, -2.13264 ], [ -17.66469, -1.04638, -1.17675 ], [ -16.54067, 1.2417, -2.20673 ], [ -18.21486, 1.06139, -2.61949 ], [ -16.83854, 0.81753, -3.79314 ], [ -17.64197, -1.33095, -3.31198 ], [ -15.04982, -0.7377, -1.64238 ], [ -15.04154, -1.118, -3.29173 ], [ -13.77068, -3.07285, -3.07376 ], [ -14.48082, -4.29721, -2.00595 ], [ -13.71413, -2.85491, -1.29192 ], [ -17.35329, -0.42753, -0.4418 ], [ -17.66079, -1.99254, -0.82338 ], [ -20.80654, -6.00836, -1.86537 ], [ -20.174, -7.10782, -2.85104 ], [ -19.15727, -6.57481, -3.92795 ], [ -19.7869, -5.71914, -4.91349 ], [ -20.70876, -6.48158, -5.73447 ], [ -19.49411, -7.97793, -1.84947 ], [ -19.9647, -5.57301, -1.32697 ], [ -21.56619, -6.4148, -1.19766 ], [ -21.38383, -5.29576, -2.45447 ], [ -21.03406, -7.71553, -3.13224 ], [ -18.66637, -7.39848, -4.44629 ], [ -18.26418, -6.14552, -3.47387 ], [ -20.12321, -7.3181, -6.11587 ], [ -21.03415, -5.82961, -6.54513 ], [ -21.48816, -6.92537, -5.11506 ], [ -18.99107, -8.66906, -2.38743 ], [ -20.27643, -8.41537, -1.38394 ], [ -17.12363, -4.53052, 4.50468 ], [ -17.84804, -5.09386, 3.30807 ], [ -16.98176, -5.80706, 2.25393 ], [ -16.01625, -4.96879, 1.60562 ], [ -16.58279, -3.91333, 0.85089 ], [ -18.83804, -6.08255, 3.68502 ], [ -16.7987, -3.50324, 4.33969 ], [ -16.36799, -5.27025, 4.7691 ], [ -17.84552, -4.34545, 5.30012 ], [ -18.31001, -4.22654, 2.83643 ], [ -17.70128, -6.21917, 1.54644 ], [ -16.44798, -6.6985, 2.58335 ], [ -17.50191, -4.14737, 0.31373 ], [ -15.87106, -3.42857, 0.18265 ], [ -17.0098, -3.17231, 1.52664 ], [ -18.52613, -6.8736, 4.23003 ], [ -19.53009, -5.58193, 4.22405 ], [ -17.82229, -14.58457, -1.52925 ], [ -17.84328, -13.29135, -0.64994 ], [ -16.43661, -12.69269, -0.45155 ], [ -16.43414, -11.45103, 0.16933 ], [ -16.61946, -11.51692, 1.55318 ], [ -18.86878, -12.37396, -1.22827 ], [ -18.72031, -14.92655, -2.04375 ], [ -17.48091, -15.42987, -0.93173 ], [ -16.99167, -14.47035, -2.22576 ], [ -18.16985, -13.56703, 0.35278 ], [ -15.90072, -12.62447, -1.39827 ], [ -15.88401, -13.53003, -0.0254 ], [ -15.8214, -12.13631, 1.96251 ], [ -17.58434, -11.94125, 1.83078 ], [ -16.51102, -10.51026, 1.95689 ], [ -18.56449, -11.42152, -1.37097 ], [ -18.87472, -12.64639, -2.20082 ] ]

[ false, false, false ]

C32H94N6O14

C16H47N3O7

A47B16C7D3

[ "C", "H", "N", "O" ]

[ 0.2191780821917808, 0.6438356164383562, 0.0410958904109589, 0.0958904109589041 ]

[ 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 6, 8, 1, 1, 1, 1, 6, 8, 1, 1, 1, 1, 6, 8, 1, 1, 1, 1, 6, 8, 1, 1, 1, 1, 6, 6, 6, 8, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 8, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 8, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 8, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 8, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 8, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

146

4

0

[ 0, 0, 0 ]

[ "OMol25_train_data0032_523822" ]

null

data/MD/4784/MD_6368334851578667764644784.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C32H94N6O14", "data_id": "elytes", "homo_energy": [-8.978995469232508], "homo_lumo_gap": [9.416581767890358], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [219.999753797837, 219.999753797837, 439.999507595673], "lowdin_charges": [-0.256983, -0.248258, -0.047533, -0.073789, 0.119963, 0.09467, 0.089811, 0.127667, 0.092393, 0.026865, -0.20033, -0.257888, -0.08193, -0.091081, 0.099311, 0.120541, 0.121125, 0.120848, 0.046931, 0.010224, -0.159248, -0.130249, 0.077669, 0.071717, 0.057662, 0.080449, -0.163338, -0.123905, 0.050774, 0.076404, 0.074415, 0.026819, -0.129645, -0.146695, 0.078605, 0.072018, 0.088448, 0.087659, -0.169164, -0.114399, 0.066462, 0.076193, 0.066535, 0.080952, -0.023172, -0.410213, -0.195436, -0.234436, -0.069722, 0.035729, 0.035436, 0.0869, 0.076366, 0.118092, 0.123116, 0.138746, 0.091455, 0.077686, 0.097619, 0.066701, 0.060635, -0.034178, -0.363733, -0.117075, -0.187841, -0.176342, 0.039312, 0.078221, 0.074428, 0.064878, 0.125223, 0.117033, 0.110853, 0.098327, 0.067781, 0.072947, 0.073363, 0.078862, -0.076884, -0.393801, -0.240216, -0.204937, -0.100677, 0.033867, 0.068753, 0.077735, 0.071834, 0.138561, 0.126836, 0.11745, 0.07848, 0.066176, 0.096459, 0.080043, 0.046073, -0.047705, -0.37571, -0.177824, -0.212999, -0.074572, 0.009662, 0.066237, 0.06755, 0.064767, 0.114709, 0.100186, 0.10599, 0.078873, 0.092782, 0.075142, 0.053267, 0.069631, -0.05858, -0.460299, -0.197086, -0.178318, -0.113958, 0.031423, 0.075714, 0.087445, 0.071694, 0.125605, 0.112228, 0.12013, 0.086822, 0.070841, 0.074816, 0.07741, 0.0696, -0.054991, -0.395872, -0.253001, -0.188354, -0.090612, 0.046438, 0.077713, 0.069909, 0.070062, 0.113258, 0.114937, 0.125622, 0.095974, 0.089151, 0.0866, 0.048491, 0.047196], "mulliken_charges": [1.136771, -0.396527, -0.48188, -0.651365, 0.347773, -0.799653, -0.027166, 0.394124, 0.295873, 0.30715, -0.431739, -0.378258, -0.72789, -0.456283, 0.144694, 0.295463, 0.284981, 0.346608, 0.281483, 0.492717, 0.124766, -0.557525, 0.392933, 0.081118, -0.304207, 0.319449, -0.310043, -0.599383, -0.022623, 0.379141, 0.181783, 0.402553, -0.560411, -0.572006, 0.275712, 0.080574, 0.489683, 0.281245, 0.199871, -0.613266, -0.311711, 0.260743, 0.123509, 0.34377, -0.995453, 1.156027, -1.119976, 0.053406, -0.612523, -0.805561, -0.073013, 0.316941, 0.360163, -0.14675, 0.356461, 0.28267, 0.216273, 0.039339, 0.35964, 0.311683, 0.329973, -2.280236, 1.393687, -0.369658, 0.622545, 0.649254, -0.163872, 0.472321, 0.811194, -0.057877, 0.788605, -0.687019, -0.252715, -0.101385, -0.557431, -0.33485, 0.220837, -0.360439, -1.654789, 0.597954, -0.734889, 0.087069, -0.501997, -0.593161, 0.371952, 0.404493, 0.391591, 0.210314, 0.258207, 0.33287, 0.490763, -0.371804, 0.443378, 0.268038, 0.181897, -1.372734, 0.091449, -0.221218, -0.383448, -0.849807, -0.504312, 0.158341, 0.433024, 0.344835, 0.600855, 0.368171, 0.136474, 0.325635, 0.276318, 0.316406, -0.017834, 0.305279, -1.377548, 0.439524, -0.856772, -0.406032, -0.889325, -0.658341, 0.290665, 0.290576, 0.422449, 0.369871, 0.286888, 0.592638, 0.22405, 0.163498, 0.499932, 0.228219, 0.272967, -1.624287, 0.584654, -0.88872, 0.099395, -0.968271, -0.72126, 0.433105, 0.407068, 0.36321, 0.297811, 0.262514, 0.439254, 0.388843, 0.292351, 0.166979, 0.213774, 0.286191], "n_basis": 2812, "n_scf_steps": 14, "nl_energy": 45.027563547236596, "num_atoms": 146, "num_ecp_electrons": 0, "num_electrons": 440, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/md_based/outputs_241029/2178_C4H11NO_3_shell_983_0_1/step0/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "6368334851578667764644784472307512833215990972755483630262607403794937937998337967611215929703157310636998471773761190268625928884989405235523860519477777", "id": "MD_6368334851578667764644784"}

PO_1000834651157009118127036

1000834651157009118127036539840238819776393677636946156240437501739783528128511623145052517201790550522339634850441324777780287015885209067953752943330616

2025-06-19T00:39:37

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-71,429.429112

[ [ -0.06119848190778991, 0.297859443985852, 0.17677178884253006 ], [ 0.013641400223963977, -0.021642211064638952, 0.006740404554220203 ], [ 0.004574095711832434, -0.048218832265213334, -0.1417746498896882 ], [ -0.024751652039533223, 0.004926079761066775, 0.009917619813539731 ], [ 0.00954851221596426, 0.0000568728062020716, -0.012033226497776285 ], [ 0.005678230336399234, -0.01558793115160703, 0.01626587968412793 ], [ -0.04821101611101558, 0.04448754423299388, -0.035239182622636755 ], [ 0.021001492108691563, -0.008362667926790687, 0.021792980565348237 ], [ 0.05049209900714931, -0.00036185708611571226, -0.04205291504452798 ], [ -0.00613984623267048, -0.011057492774734414, 0.02456694397454422 ], [ -0.0007737992655775527, 0.00903922806350014, -0.019624152041673035 ], [ -0.012099252431920463, 0.0023750824347751197, 0.005188537991496588 ], [ 0.00936874066941594, -0.012428867881970444, 0.03904482696386904 ], [ -0.08033283876042613, 0.0736686931317011, 0.0006605164517772239 ], [ 0.03954223261883526, -0.2269994755807001, 0.05011995750761549 ], [ 0.020671568126239034, 0.03704990787109385, -0.026327789817923546 ], [ -0.003947466402267837, -0.012336668115677211, -0.0027913954899396512 ], [ -0.008481144369367154, 0.0025373704785126767, 0.001478333006784228 ], [ 0.0016822215027979836, 0.008004770339840941, -0.06116968555021924 ], [ -0.025764769605349874, 0.007986258395688367, 0.032798588474388365 ], [ 0.046004392368028876, -0.05472182113567678, -0.01679804665644731 ], [ -0.015515374614942361, -0.0014653746458774268, 0.00873655777660557 ], [ 0.010750862988673879, 0.010004728795191004, -0.01176207793800818 ], [ 0.0009647808227515978, -0.004004699162939542, 0.0016243202552541026 ], [ -0.03525424928829426, 0.0010129118775482877, 0.01893957006249747 ], [ 0.021666122325836024, 0.06020171655930803, -0.07650806541023618 ], [ 0.13895445804217788, 0.004830948936949385, 0.0936393270614298 ], [ -0.004745742571780458, 0.0020541058919963397, -0.002406809850169947 ], [ -0.0022368084963688174, 0.005768424642075938, 0.0024284585404150388 ], [ -0.006384152473417354, -0.0009664263288984932, -0.0027111770652785013 ], [ 0.004926388293469317, 0.008303686815837905, -0.005503909528962506 ], [ 0.0030752453002791044, 0.0013092058281236373, 0.0057109861931358705 ], [ -0.004052675951534961, 0.007178057767227283, 0.0011282515740322356 ], [ 0.004592761922186278, -0.0026361522693934903, 0.006291541330587398 ], [ -0.0003510584520267114, -0.0005037305692183483, -0.004021771289213582 ], [ 0.0014742192414169894, -0.0008643021036567986, -0.002868528590575372 ], [ -0.004082140795977806, -0.008734500893921951, 0.00735207004226147 ], [ -0.00032221067238895167, 0.0015161796481628217, -0.005735103142601306 ], [ -0.0025679151863644226, -0.0004547767613482108, 0.003447026845343279 ], [ 0.0015601969375922732, -0.001206156005674314, -0.00025731602372076515 ], [ 0.00050069666726001, -0.00003291012293790761, -0.001162292982446134 ], [ -0.00048480724852905153, -0.010126290561792902, -0.007607277761231524 ], [ 0.0027966919628499703, -0.005990619393973905, -0.0011718574869249636 ], [ -0.00023237632118188202, -0.0019126437854304274, 0.004884736419126028 ], [ -0.0041650331681276605, -0.006756859615689156, -0.0006220527455935444 ], [ 0.002766404365333678, 0.002181221241844008, 0.005386667215996209 ], [ -0.0015640021705569686, 0.007767868876755095, -0.005106982593091084 ], [ -0.004967834479544244, 0.0035684857678109946, 0.01397245549189249 ], [ -0.0030035629387549743, -0.00041831851578106, 0.001447839720999573 ], [ -0.0007475740113614077, -0.0007267994962568535, 0.0006855075763831975 ], [ -0.0004397100956907, -0.0006744004098916536, 0.00004340022462436566 ], [ -0.0030798732863172476, -0.0009913660314373762, 0.0009867894674663235 ], [ -0.12928422979341045, -0.15141135095071262, -0.009553808688874581 ], [ 0.08083230129807596, 0.019219048997134232, -0.09678682036597103 ], [ -0.0030492257343313215, -0.017008979975652462, 0.07225391779984071 ], [ -0.008566607844871532, 0.006393305601359458, -0.028058708018256218 ], [ -0.006738656203939126, 0.00029151169833593475, 0.006872867799045282 ], [ 0.0074053433037672076, -0.0067711549503403105, -0.0016832499441397934 ], [ 0.004084557633131059, -0.002386292445400845, 0.00346101364759189 ], [ -0.00522525334739919, -0.0008498525028043737, -0.021222606997180628 ], [ -0.004523187865412858, 0.004458293216744672, 0.006387546329845325 ], [ 0.008386116389383946, 0.0005946962059014087, -0.002602419393382135 ], [ 0.005955909498687829, -0.012829600050806559, 0.008125046554765576 ], [ -0.005090990330225946, -0.0074969260052553536, -0.01587306651362375 ], [ -0.001778226502055911, 0.011779510018751854, -0.010116931745582433 ], [ 0.00002236859918435908, 0.005336582122650081, 0.01419912396362733 ], [ 0.00023217063291352012, -0.00031912534836352294, -0.0013873159480340773 ], [ 0.00523687473456164, 0.002172788022841169, -0.0007071562666282898 ], [ 0.0031309868210051854, 0.0015074893188245305, -0.000826352618144024 ], [ -0.0013665928549966137, 0.0038154145339794826, 0.0007233027956947008 ] ]

null

0.35173

0.036415

null

CO_4124262907550891720149103

4124262907550891720149103641539209641317781539156159338490151787581434334902565503455307417544252762379838991384162938448022800690400788477786836232642916

11784286338643182722146363308750780351638504265106847636150625174416823194793344110444895935534269788193232654350991053504382311442244820154507191895543695

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -0.012705, -0.070608, 0.144379 ], [ 1.047298, -0.566445, 3.019485 ], [ -0.062146, 0.254156, 2.482234 ], [ -1.298654, -0.195258, 3.15811 ], [ -2.614126, 0.141951, 2.472521 ], [ -2.838326, -0.593028, 1.158522 ], [ -2.033144, -0.060632, 0.057742 ], [ -2.668252, 0.446807, -0.946875 ], [ -2.111851, 0.95177, -2.160089 ], [ -2.95411, 1.657229, -3.045724 ], [ -2.488629, 2.111443, -4.249812 ], [ -1.159185, 1.835974, -4.61057 ], [ -0.322199, 1.126949, -3.784383 ], [ -0.774185, 0.668796, -2.530383 ], [ 0.029638, -0.01368, -1.765931 ], [ 0.290464, 1.652383, 2.843022 ], [ -0.622891, 2.797445, 2.415043 ], [ -0.879599, 2.907049, 0.899714 ], [ 0.10545, 2.122541, 0.181533 ], [ 1.061999, 2.704273, -0.430047 ], [ 2.207316, 2.025345, -1.000148 ], [ 3.051878, 2.75516, -1.847467 ], [ 4.193698, 2.196732, -2.375532 ], [ 4.523212, 0.88613, -2.031584 ], [ 3.719012, 0.149833, -1.185982 ], [ 2.54472, 0.69644, -0.659369 ], [ 1.818407, -0.042252, 0.178157 ], [ 1.122408, -0.435285, 4.104654 ], [ 1.980861, -0.268135, 2.550723 ], [ 0.867893, -1.614866, 2.80029 ], [ -1.300462, 0.192044, 4.185069 ], [ -1.239928, -1.283351, 3.233166 ], [ -2.737983, 1.212926, 2.316123 ], [ -3.41131, -0.160285, 3.155981 ], [ -3.894013, -0.536034, 0.883509 ], [ -2.589202, -1.649457, 1.283646 ], [ -3.756969, 0.494052, -0.87588 ], [ -3.981785, 1.840003, -2.751943 ], [ -3.132903, 2.662486, -4.919701 ], [ -0.786539, 2.185213, -5.565421 ], [ 0.699394, 0.904905, -4.063541 ], [ 1.281009, 1.825661, 2.422268 ], [ 0.395858, 1.699643, 3.934423 ], [ -0.106259, 3.699481, 2.750712 ], [ -1.566833, 2.782109, 2.960036 ], [ -0.85548, 3.954097, 0.584149 ], [ -1.866667, 2.515444, 0.653546 ], [ 1.058933, 3.795945, -0.514352 ], [ 2.787815, 3.779138, -2.086474 ], [ 4.830398, 2.767998, -3.036092 ], [ 5.423519, 0.436906, -2.430927 ], [ 3.972485, -0.86622, -0.914835 ], [ -0.084084, -2.206541, 0.623544 ], [ -0.026511, -3.358226, 0.511007 ], [ 0.056875, -4.64942, 0.383539 ], [ 1.314188, -5.349247, 0.706018 ], [ 1.160975, -6.123764, 2.011144 ], [ -0.230751, -6.785785, 2.1105 ], [ -0.91815, -6.864136, 0.749653 ], [ -1.161929, -5.466978, 0.191052 ], [ 2.111462, -4.610449, 0.755514 ], [ 1.539171, -6.013189, -0.128747 ], [ 1.313933, -5.447488, 2.853411 ], [ 1.954243, -6.870835, 2.06101 ], [ -0.866174, -6.21277, 2.790519 ], [ -0.144279, -7.782744, 2.539805 ], [ -1.879823, -7.370905, 0.828359 ], [ -0.317369, -7.450421, 0.051325 ], [ -1.980211, -4.986751, 0.730881 ], [ -1.417909, -5.496353, -0.869251 ] ]

[ false, false, false ]

C27H35MnN5O2

A35B27C5D2E

[ "C", "H", "Mn", "N", "O" ]

[ 0.38571428571428573, 0.5, 0.014285714285714285, 0.07142857142857142, 0.02857142857142857 ]

[ 25, 6, 7, 6, 6, 6, 7, 6, 6, 6, 6, 6, 6, 6, 8, 6, 6, 6, 7, 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 6, 7, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

70

5

0

[ 0, 0, 0 ]

[ "OMol25_train_data0013_80580" ]

null

data/MD/1238/MD_1305778130577803063281238.json

null

{"basis_set": "def2-TZVPD", "charge": 1, "composition": "C27H35Mn1N5O2", "data_id": "metal_complexes", "homo_energy": [-10.420491432487339, -10.641556732549297], "homo_lumo_gap": [7.325713288550027, 7.926295789493836], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [137.999986378395, 133.99998547561, 271.999971854005], "lowdin_charges": [0.930503, -0.089307, -0.237157, -0.184199, -0.149133, -0.19289, -0.05235, -0.065602, -0.146476, -0.037378, -0.081987, -0.054927, 0.004924, -0.3284, -0.127497, -0.188583, -0.138167, -0.181277, -0.021337, -0.054126, -0.141167, -0.034221, -0.079114, -0.060381, 0.001216, -0.308848, -0.187275, 0.102244, 0.084673, 0.065418, 0.132739, 0.116914, 0.095232, 0.126773, 0.118386, 0.104862, 0.139593, 0.115807, 0.105565, 0.112287, 0.122872, 0.120784, 0.128639, 0.12087, 0.102912, 0.121076, 0.094768, 0.142997, 0.116581, 0.106015, 0.11065, 0.118839, 0.189545, -0.182786, -0.072758, -0.124395, -0.157402, -0.177156, -0.179584, -0.120913, 0.130789, 0.128003, 0.110178, 0.116247, 0.112985, 0.112879, 0.120688, 0.118194, 0.12583, 0.127313], "lowdin_spins": [3.781442, 0.001904, 0.015101, 0.001245, -2.1e-05, 0.000347, -0.025096, 0.010272, 0.006136, 0.002006, 0.005453, 0.003836, 0.002956, 0.008433, 0.048207, 0.000334, 9e-06, 0.004173, 0.045882, 0.00641, 0.002195, 0.000448, 0.00122, 0.000432, -0.00011, 0.005602, 0.01837, 0.000258, 0.000121, 0.00012, 0.000118, 8e-06, 4.8e-05, -4.8e-05, -0.000798, -0.000222, -0.001501, -0.000148, 0.000243, 5.9e-05, 0.000214, -0.000107, 9e-06, 9.7e-05, 2e-05, 0.001379, 0.000124, 0.001612, 0.000116, 7.9e-05, -6.8e-05, 0.000184, 0.031567, 0.012068, 0.005534, 0.000501, 0.000186, 4e-06, 5.3e-05, 0.000531, 3.8e-05, 0.000137, 8e-06, 2e-05, 2e-06, -0.0, 1.1e-05, 0.0, 9.1e-05, 0.000145], "mulliken_charges": [0.896073, -1.360037, 0.701842, -0.899096, -0.66362, -0.819146, 0.285438, -0.024, 0.507387, -0.696112, -0.814748, -0.412994, -0.700951, 0.613919, -0.732841, -1.250724, -0.942886, -0.95048, 0.323276, -0.353972, 0.908963, -0.752111, -0.870298, -0.494009, -0.910729, 0.663805, -0.410133, 0.489493, 0.355806, 0.361754, 0.408308, 0.480675, 0.112421, 0.53351, 0.568818, -0.00963, 0.290511, 0.386472, 0.416325, 0.422908, 0.549417, 0.515299, 0.529015, 0.454556, 0.333453, 0.539193, 0.173395, 0.352229, 0.417079, 0.431885, 0.418126, 0.445939, -0.346993, 0.323272, 0.058964, -0.833694, -0.538323, -0.53701, -0.757358, -0.638094, 0.434678, 0.348828, 0.240335, 0.362611, 0.28345, 0.352219, 0.377743, 0.334964, 0.391075, 0.324563], "mulliken_spins": [3.847037, 0.011486, -0.038146, 0.018513, 0.009075, 0.009966, -0.050129, 0.010915, 0.020431, -0.002344, 0.006475, 0.002531, 0.009233, -0.000617, 0.025003, 0.012309, 0.001442, 0.012298, 0.035552, 0.006592, 0.011102, 0.00229, 0.001844, -0.001191, -0.001894, 0.002936, -0.022008, 0.000359, 0.002909, 0.003513, 0.002692, -0.001725, -0.004681, -0.000225, -0.002009, -0.008813, -0.003282, -6.9e-05, 0.000561, 6.4e-05, -0.000158, -0.002423, 0.004324, -0.000337, 0.000866, 0.004549, -0.000573, 0.005286, -0.000714, 0.000282, -1.6e-05, 0.000917, 0.021769, 0.031032, 0.00512, -0.000161, 0.000556, -3.9e-05, 0.000236, -0.000219, -0.00046, 0.00023, -0.00014, 1e-05, 2.2e-05, -2e-06, 2.8e-05, -4.5e-05, -1.8e-05, 8.5e-05], "n_basis": 1627, "n_scf_steps": 7, "nbo_charges": [1.61101, -0.41825, -0.47509, -0.22336, -0.41276, -0.22373, -0.55454, 0.22788, -0.26671, -0.1189, -0.26794, -0.12951, -0.2791, 0.40931, -0.75615, -0.21622, -0.41373, -0.23014, -0.52397, 0.21317, -0.22714, -0.1282, -0.2525, -0.14862, -0.25462, 0.3697, -0.7478, 0.19101, 0.23393, 0.21295, 0.19983, 0.20863, 0.21013, 0.23529, 0.20403, 0.206, 0.18914, 0.21268, 0.22708, 0.22372, 0.23492, 0.21823, 0.19851, 0.23106, 0.21221, 0.2022, 0.19912, 0.17974, 0.21471, 0.22588, 0.22268, 0.22413, -0.58683, 0.62417, -0.46308, -0.19926, -0.41633, -0.40442, -0.41813, -0.19316, 0.22877, 0.20977, 0.21329, 0.22612, 0.20336, 0.23144, 0.23773, 0.21093, 0.20263, 0.21309], "nbo_spins": [3.55732, 0.00674, 0.02256, 0.00312, 0.00112, 0.00873, -0.03588, 0.02934, 0.0094, 0.00085, 0.00703, 0.00313, 0.00477, 0.01579, 0.08708, 0.00406, 0.00076, 0.00252, 0.06842, 0.00703, 0.00471, 8e-05, 0.00193, 0.00056, -0.00035, 0.02045, 0.04465, 0.0002, 0.00338, 0.00258, 0.00026, 0.00046, 0.00027, 0.00028, -0.00201, 0.00201, -0.00435, -5e-05, -0.00022, -0.00014, 0.00014, 0.00196, -0.00054, 8e-05, 1e-05, 0.00297, 0.00117, 0.00414, 8e-05, -5e-05, -0.00014, 0.00021, 0.07753, 0.02605, 0.00681, 3e-05, 0.00021, -1e-05, 7e-05, -1e-05, 3e-05, 0.0002, -1e-05, 3e-05, 0.0, 0.0, 1e-05, 0.0, 0.00015, 0.00026], "nl_energy": 26.936903450739553, "num_atoms": 70, "num_ecp_electrons": 0, "num_electrons": 272, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": "s3://opencatalysisdata/archive/hot/omol/metal_organics/outputs_070324/553255_1_1_5/step6/orca.tar.zst", "s_squared": 6.049509, "s_squared_dev": 0.049509, "source": "omol/metal_organics/restart5to6/job_1741573302_785a26ed8c64/orca.tar.zst", "spin": 5, "unrestricted": true, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "your system is open-shell and RHF/RKS was chosenWILL SWITCH to UHF/UKS", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "13057781305778030632812388555918847442472167643929425620690777827355946577398891564746314680716223642214870631057392136699160048207063903565016451664872071", "id": "MD_1305778130577803063281238"}

PO_1000859993571529065055146

10008599935715290650551463028598170741882133930347411260380623991640730458036714007838203808815577041863742767919474038784590961417095716100331289326960792

2025-06-19T02:27:18

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-624,291.631677

[ [ 1.0496753645056875, 0.0625236285767116, 1.6788486265733849 ], [ -1.0012152599016857, -3.0301655280994297, -2.6010939896028775 ], [ -2.516836515837972, -1.991002633879384, -0.8131895459881355 ], [ 0.5368041114854696, 4.739862355564528, 2.8976211392524824 ], [ -2.846708921957204, -0.41420233357666836, 0.37660220958770635 ], [ 3.255364871377493, -2.7216121453531725, 2.2716851019963995 ], [ 1.7744747480409895, 0.34936198661132933, 1.4040087337191902 ], [ 1.2146070167123661, 3.223961363583269, -2.3190985104247743 ], [ -0.08323972821305099, -0.8529996361544452, 2.941930506023008 ], [ -2.2177174883187387, -2.4511384487935635, 1.1021998178704537 ], [ -2.4174501557143757, -0.5765452446598107, 0.3982151100741037 ], [ -0.7264716805791516, 0.6420919765607717, 0.059866856058414825 ], [ 0.8223256018039672, -0.044624018399052015, -0.0969452517546768 ], [ 0.3652323791774644, 0.7336672218491898, 0.8497794834691051 ], [ -1.048937303576738, -1.3727692108969185, -2.6209366854296854 ], [ -3.2608426070743066, 4.491282272555563, -2.443170908030296 ], [ 2.6247050487722774, 2.066058591537052, 4.365060226857391 ], [ 3.256331966193264, -2.485228965281533, 2.501956923660536 ], [ -1.5049328707591272, -4.0642513673694305, -3.5421793181509136 ], [ -1.1500949996453997, -3.8414696839976927, -1.0323015449640283 ], [ 0.5470046555121412, -1.2690872569768517, -1.6097460073110503 ], [ 1.8498996590300318, -1.8244993176141524, -0.04467168665524489 ], [ 1.302577523675674, 0.3005416190052915, 0.22123444479505214 ], [ -4.365233416379351, -1.1196959190876543, -3.3946531614792224 ], [ 3.3030428463410484, 3.7252893395609488, 0.4348929278677308 ], [ -0.6401540845404, 0.5799161154237932, 4.567336846756129 ], [ 3.7202575874520116, -2.3949169030711928, -0.015585257204118325 ], [ 0.22596702331765742, 0.3267212104258603, 1.3992153743132842 ], [ 3.4056713677946995, 1.3382438179875644, -2.6710529919705372 ], [ 0.4741841179550304, 0.5957282982099817, -2.2145504546287027 ], [ -0.5639674070494792, -0.21776978018069681, 1.2071782249460057 ], [ 0.8071201994094461, -0.24678900099013615, 1.1293650674730131 ], [ -2.4215168184681595, 5.433137852246548, 0.18592620233631288 ], [ -0.09066733727186838, 0.36709920590111716, -0.885920094927838 ], [ 2.603421969424198, -1.101214365376732, -1.5007326648971098 ], [ 2.152463605089858, 0.47997743087757816, 0.7294768376019864 ], [ -0.3076721113604601, -2.763994727269818, -1.206423040468715 ], [ 0.13533681277822837, 1.2932165477383888, -2.090701897281226 ], [ -1.7878221683073974, 1.9495811303966604, 0.5981473465121192 ], [ -1.5976181642098275, 0.2426335323264873, -2.025744873645659 ], [ 1.196263325563313, -1.1969421482709746, -1.141688571539515 ], [ -1.1535322048759287, 0.8343920469570839, -1.3292911332629775 ], [ 0.3860513743700518, -0.5586231630388326, -1.2013524646991238 ], [ 0.4678099927846957, 2.640832037453194, 0.313064846380373 ], [ 0.46011977122924724, -0.6934620559414238, -2.5190054986278483 ], [ 1.5499998388440968, -1.2327436311972457, 0.7422955361745698 ], [ 0.9991209419532245, 0.7642727105842362, 1.7767013235460074 ], [ -1.29458730578082, 1.7135016490532573, -0.8557919572415924 ], [ 0.48006304861928384, -2.407481833742685, 0.735802574607189 ], [ -0.7064074070652512, 0.029642096308106297, -2.0617577012676715 ], [ -1.3426651901601383, 2.6646571152658236, 0.24002972453729374 ], [ 1.1375938323371, -0.08536330531768657, -1.9371193009696852 ], [ -0.9969240369809181, 3.2606179954852554, -0.07517345708096984 ], [ 1.1107761959080726, 1.8365310014499157, 2.132856113797922 ], [ 2.125837258750407, -1.976612631202717, 1.4955555940265743 ], [ -0.17765784248056612, -2.612240493975746, -1.1905758392548378 ], [ -1.2824148797474297, -0.09700700965725247, 1.868772997470117 ], [ 1.0165176957368065, 2.192215639742422, 1.6153941043161346 ], [ -0.905133281809324, 0.28889446938723057, -1.7731011103628016 ], [ -1.9957692023883367, 1.1656310973533797, 1.3287337180557168 ], [ -0.4334783582241388, 0.561108648651651, -1.2903604632880494 ], [ -0.8481245156618651, 1.0343243862392335, 0.8979450938948799 ], [ -0.7732304346713977, -2.733437626699904, 0.01930872908214003 ], [ -2.4700989476373674, 1.4268656368526407, 0.3035970153876737 ], [ -1.0989122508551583, 1.7224870896345805, 1.8425898065048516 ], [ 1.7791689142794784, -0.6220751141927288, 1.2879058823375524 ], [ -2.3259133227100746, 0.7354123325400393, -0.00798116761104641 ], [ 0.4834616872994949, -2.083582409248415, -1.3086382313470923 ], [ -0.6865557123767027, -3.1809979694188373, -1.1760618065523483 ], [ 0.6940319667109877, 0.5132142896297788, 1.7574982668117383 ], [ -1.9418469943959167, -1.6376467467392044, 0.8424312186598084 ], [ 1.8435081532010207, -2.0052933919665668, -0.973980384820286 ], [ 0.08998573777258406, 0.3819369405159411, 0.04162261518711484 ], [ -0.03631693772678614, 0.0637563183690046, -0.21790064934144213 ], [ 0.0742305306367317, 0.11522193995031088, -0.18647076202680105 ], [ 0.04792212693810126, -0.29295383020748733, 0.1268040406535024 ], [ -0.24226205931382566, -0.19251861418144667, -0.014420650228653121 ], [ -0.41158309916734764, 0.14844717731534895, -0.01747039018365535 ], [ 0.06165577835042556, 0.29259546982193374, -0.037464935374581114 ], [ -0.05330205786330861, 0.07502201909338836, -0.06015970473049512 ], [ 0.10271311075401474, -0.2899125234714879, -0.010371573821814493 ], [ 0.25906874487754417, -0.04467004114909799, 0.20326736886536984 ], [ 0.12771755367536475, -0.2768427309453017, -0.03640780051933502 ], [ 0.15870778231638222, 0.04734008056070411, 0.057585824584348196 ], [ 0.14851885967687312, -0.05897704860948115, 0.09010616825370997 ], [ -0.21425667597914227, 0.1803852174969781, 0.11451426946301167 ], [ -0.2256533487084055, 0.06623486200276578, -0.25497364572065956 ], [ -0.3009197254646078, -0.28627981154188087, -0.13578541889152573 ], [ -0.4968187234924485, -0.10299351528585914, 0.2323996668003411 ], [ -0.1298699785596381, 0.051138320124275376, 0.05272175983619254 ], [ 0.23623554731702257, 0.10179491832404713, 0.1930094892338924 ], [ 0.19831151572745767, 0.21904556166521164, -0.14781401740326386 ], [ -0.2578577551975634, -0.11068934184662045, -0.10717217530176577 ], [ -0.12157421074213215, -0.02995494816428478, 0.08420240073105188 ], [ -0.14250510035270847, -0.048005276420586565, -0.03298653612960407 ], [ 0.19391935128899138, 0.2498719596004788, 0.0739128965283138 ], [ 0.33587901777607104, -0.07750364805117498, 0.0047075359759322305 ], [ -0.06717166922102015, -0.46295220152872507, 0.26624490002828916 ], [ 0.10929420974438864, -0.02228077029376854, 0.038612933022376096 ], [ 0.11633219380086145, -0.8445478537853868, 0.43774248171554986 ], [ -0.009846863049223227, 0.3329484741725846, -0.035823800103388426 ], [ 0.01432536513833446, 0.1049416917196491, -0.31317303840953137 ], [ -0.16371999403982554, 0.12779766925589175, 0.2879071656990933 ], [ 0.01803474736997337, -0.026161233742617477, 0.28302438331851676 ], [ 0.08048108857984798, 0.24673202533979988, 0.022586011684017634 ], [ 0.3473765291788988, -0.19152580833213076, -0.1910231576263213 ], [ -0.056936003922525784, -0.17009226801574498, -0.2779301533980641 ], [ 0.4237413327102208, 0.54265357730528, 0.15150833296924526 ], [ -0.1263151710616732, 1.905655423668697, 0.7692461500690931 ], [ 0.02077328097494401, -0.30822968083392216, 0.1866881745264596 ], [ 0.0002857010047547105, -0.2632354235518187, -0.17033703705509567 ], [ -0.2070142892059848, -0.05570079444894536, -0.1674479910597512 ], [ -0.0655135646676876, -0.2580832923838222, 0.2213816147510651 ], [ 0.0789539046093278, -0.07335111044535028, 0.08604942995887487 ], [ -0.022576550023672984, -0.09581808004405347, 0.0760384276714988 ], [ -0.03234710272533394, 0.3266377009889054, -0.04154260245072205 ], [ 0.03627765126752901, 0.0832116517644196, -0.32385011073193043 ], [ -0.13781905880082004, 0.25543382179905233, -0.2621302604859101 ], [ -0.10479827557453374, 0.08010678735349637, -0.04311226104865897 ], [ -0.1351196059668382, 0.004947934139580229, 0.05625836392240744 ], [ 0.12020607522512282, -0.3123075535983315, 0.0162060758201017 ], [ 0.2503019509254894, -0.07784740456967484, 0.20860199694947051 ], [ 0.059564237193587354, 0.478682160429636, -0.26099136454399013 ], [ -0.0115610176556844, 0.031060882561199744, 0.02434351509303608 ], [ 0.22763464095340175, 0.48417506563624113, -0.0785038072560848 ], [ -0.1627769133293861, -0.2782116377933174, 0.06554724612163187 ], [ 0.19856338101206683, -0.2604284471755507, 0.06028666581414151 ], [ -0.4121821148268846, -0.1810713935602335, 0.11155328399580762 ], [ -0.08448964439781931, -0.04311704330089838, 0.014663259541186009 ], [ -0.0693316017270887, -0.035264328013444, -0.1252082082234164 ], [ 0.19439634238332265, 0.2969062331281958, 0.039019938683397246 ], [ 0.33993807006392524, -0.025070571699628383, -0.01256122828266134 ], [ -0.20326176386005698, -0.3720045625691465, 0.0863754458642285 ], [ -0.45071961167683905, -0.5183361332002588, 0.21918604675250283 ], [ -0.10789923190835808, 0.0834498902012498, 0.05883702632079377 ], [ 0.2886917635987599, 0.16713225956781563, 0.07213796103855168 ], [ 0.11398338804236957, 0.20834663496429914, -0.24426515451526823 ], [ 0.21127399039962605, 0.09876924389644325, -0.3657870175931022 ], [ -0.16557324533776643, 0.10451781962062225, -0.026472285826447797 ], [ 0.00664923322926878, -0.07190085388719747, -0.09219231009350368 ], [ 0.0600555236225698, -0.30003860834501245, 0.14621031739691306 ], [ -0.3770836229798074, -0.3648915537167886, -0.15730452552755006 ], [ 0.5201476297797223, 0.02519748136120769, 0.141809205518773 ], [ 0.03613685764783527, -0.09338828452989408, -0.002135969822804385 ], [ -0.06723296432499198, 0.1700537528874942, 0.17224417867934744 ], [ -0.28369698395606024, 0.162803549960139, 0.12098558234014742 ], [ -0.2326438187748867, 0.07283344449595043, -0.23617080693455567 ], [ 0.11763101237143282, 0.20471927092966954, 0.318978229829577 ], [ -0.024161635241737048, -0.006839186345101016, 0.10481133677957472 ], [ 0.051350076196553976, 0.11448948402667407, 0.048448688905107784 ], [ 0.0823181933487225, -0.2443738093430304, -0.21319470744958968 ], [ -0.22593575870086646, -0.013159781143594534, -0.25111812197434946 ], [ -0.2500186667578879, -0.0741879017431137, -0.22011025556432004 ], [ -0.1501864258905503, 0.02359660956854685, -0.10204632081005247 ], [ -0.03372269444207139, -0.11619880495882874, 0.019943020279701105 ], [ 0.3350449518478635, 0.028786484533787786, 0.04054532288156927 ], [ 0.0938862558275983, 0.20322869947091782, 0.24278461035959914 ], [ -0.054040170214325375, -0.17241561985102707, 0.2843919531927881 ], [ -0.020378256655554934, -0.08043048926583095, 0.07593800037447111 ], [ 0.09367151727542845, -0.09734099598300514, 0.06674491748623625 ], [ -0.05981815936088014, 0.0404765715778693, -0.3287866805946837 ], [ 0.06557758514121524, 0.3165183009841026, -0.13790606493833713 ], [ 0.15261169626280569, 0.2961054372773958, 0.2877896148537245 ], [ 0.03313535159176391, 0.05702856364328866, 0.04918248180248894 ], [ 0.16781591594978357, 0.6649706312286013, 0.6392334238512118 ], [ -0.23353650585957744, -0.03144598242164035, -0.262559274791646 ], [ 0.0946650430336836, -0.2474970314319049, -0.19708093423991535 ], [ 0.06408433973497478, 0.44846645096313537, 0.1651548753999183 ], [ 0.08457356521131097, 0.10437136957354856, -0.08354203854547594 ], [ 0.12741791729042853, -0.03475504386097988, -0.20050759794669085 ], [ 0.04498135034326376, -0.31537338866033304, 0.1078148997183297 ], [ -0.26582437036362316, -0.19455194555833846, -0.019750393216380165 ], [ 0.08242710528682012, 0.11954715285742537, 0.31741849569058855 ], [ -0.0015518151406565248, 0.019026730466215832, 0.11574665072290215 ], [ 0.061389771997366505, 0.11745468610337956, 0.06009892384719417 ], [ 0.08637966247372991, -0.3790645038482669, -0.2568262799537954 ], [ -0.2119623776117663, -0.03978957276154047, -0.250839362948652 ] ]

null

6.06414

1.384751

null

CO_7595595717133534119045248

7595595717133534119045248231753414067959693409144959366488862564105377696439144495827090865629429618571161439825461988255733991501071701080891492800412465

7333982593149381086767241589105646720457473637717564880104221164030006314875753991722363878137834201732011608566731356869902755828530951884905288793979661

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 2.722043, 1.585493, 2.524183 ], [ 4.098432, 1.254428, 1.73759 ], [ 5.565913, 2.355243, 2.206161 ], [ 4.218615, 0.127657, 0.725824 ], [ 6.011378, 0.001842, 0.110196 ], [ 3.061386, -0.893973, 0.26622 ], [ 2.245366, -1.476163, 1.553367 ], [ 1.920596, -2.88695, 1.214227 ], [ 1.530593, -3.695366, 2.237426 ], [ 0.971457, -2.787634, 0.05117 ], [ -0.467548, -2.444334, 0.703595 ], [ -1.392065, -3.838004, 0.832968 ], [ -2.744943, -3.4498, 1.72553 ], [ -3.942817, -4.562057, 1.600453 ], [ -4.958337, -4.262857, 0.501156 ], [ -5.277767, -5.465396, -0.401463 ], [ -6.360482, -4.924225, -1.533772 ], [ -6.621647, -3.34543, -1.171185 ], [ -5.672601, -2.969625, 0.147821 ], [ 1.520297, -1.9813, -1.276088 ], [ 2.430135, -3.145642, -2.064056 ], [ 3.364214, -4.188345, -1.282835 ], [ 2.704614, -5.579982, -1.125336 ], [ 0.242223, -1.950681, -2.298198 ], [ -0.608553, -3.213636, -2.25416 ], [ 0.613566, -1.966105, -3.767408 ], [ -0.802536, -0.950572, -2.194675 ], [ 2.232257, -0.65608, -1.024736 ], [ 3.29544, -0.223058, -1.994318 ], [ 3.099538, -0.140261, -3.584958 ], [ 4.054474, 1.111971, -4.173351 ], [ 3.173695, 1.585703, -6.168649 ], [ 1.431593, 0.566872, -0.737713 ], [ 0.93708, 1.569482, -1.946302 ], [ 0.22661, 0.452752, 0.114151 ], [ 1.719146, 1.339149, 1.990272 ], [ 2.775459, 2.716271, 2.903043 ], [ 2.728905, 0.940019, 3.528953 ], [ 3.754318, -1.830642, -0.030816 ], [ 3.050333, -1.522341, 2.43809 ], [ 1.386139, -0.810773, 1.974663 ], [ 2.35224, -4.131505, 2.755287 ], [ 0.991008, -3.199312, 2.997208 ], [ 0.834089, -3.92489, -0.301767 ], [ -0.446006, -2.039217, 1.828278 ], [ -1.161939, -1.694229, 0.149 ], [ -1.789972, -4.198898, -0.206589 ], [ -0.76271, -4.6964, 1.321834 ], [ -3.082828, -2.358158, 1.394946 ], [ -2.415077, -3.409339, 2.851487 ], [ -3.444196, -5.627106, 1.423839 ], [ -4.521637, -4.574895, 2.624356 ], [ -4.826957, -6.559515, -0.328196 ], [ -6.828256, -5.603768, -2.38695 ], [ -7.335903, -2.582319, -1.742001 ], [ -5.54636, -1.942507, 0.708251 ], [ 3.066315, -2.749406, -2.957765 ], [ 1.720949, -3.929384, -2.641763 ], [ 3.792299, -3.948616, -0.24116 ], [ 4.314814, -4.430252, -1.968308 ], [ 2.924352, -5.947821, -0.165578 ], [ 3.190559, -6.255322, -1.774748 ], [ 3.603569, 0.905842, -1.734004 ], [ 4.282574, -0.890347, -1.885109 ], [ 3.507685, -1.065212, -4.221612 ], [ 2.047632, 0.097903, -4.016713 ], [ 5.185036, 0.809047, -4.244065 ], [ 3.896436, 2.100097, -3.541839 ], [ 2.069676, 1.394471, -0.145854 ], [ 0.493802, 1.082422, -2.890836 ], [ 1.84233, 2.262217, -2.301194 ], [ 0.117829, 2.308609, -1.499039 ], [ -6.876922, 0.587871, -2.64091 ], [ -7.749563, 0.194332, -1.154724 ], [ -6.798679, -0.808968, -3.721469 ], [ -7.393771, 1.404099, -3.151418 ], [ -5.860578, 0.897318, -2.385397 ], [ 1.252555, -7.018246, -4.528086 ], [ 2.883713, -7.259068, -5.165622 ], [ 0.939625, -8.092174, -3.159275 ], [ 1.149026, -5.981749, -4.198033 ], [ 0.527265, -7.228131, -5.31796 ], [ -0.925729, 0.808794, -5.647209 ], [ -0.982435, 2.516178, -6.101903 ], [ -2.536795, 0.083035, -5.69848 ], [ -0.273426, 0.276602, -6.343809 ], [ -0.529432, 0.723829, -4.632453 ], [ -11.077214, -2.252715, -0.196348 ], [ -9.520884, -2.879506, -0.753213 ], [ -10.914452, -0.60523, 0.423483 ], [ -11.779747, -2.2502, -1.033259 ], [ -11.45552, -2.897013, 0.601 ], [ 9.183398, 0.923099, 1.519794 ], [ 10.095424, 1.061741, 3.02781 ], [ 10.114514, 1.548524, 0.153501 ], [ 8.951068, -0.129367, 1.340023 ], [ 8.256859, 1.4952, 1.610487 ], [ -2.681878, -8.488954, 2.155407 ], [ -1.236727, -7.562938, 1.732136 ], [ -4.098379, -7.891544, 1.282759 ], [ -2.52068, -9.538149, 1.896206 ], [ -2.861073, -8.397568, 3.229436 ], [ -6.632779, 2.320054, 1.846617 ], [ -6.489494, 0.561648, 1.958886 ], [ -6.061947, 2.906004, 0.279549 ], [ -7.681655, 2.600159, 1.970633 ], [ -6.032862, 2.777101, 2.637318 ], [ 2.766734, 4.609908, 0.180322 ], [ 1.63744, 3.249946, 0.198299 ], [ 3.269989, 4.997051, -1.469449 ], [ 2.278024, 5.483948, 0.617582 ], [ 3.649076, 4.347477, 0.769051 ], [ -1.481878, 3.971864, -9.851763 ], [ -0.036727, 4.89788, -10.275035 ], [ -2.898379, 4.569274, -10.724411 ], [ -1.32068, 2.922669, -10.110964 ], [ -1.661073, 4.06325, -8.777735 ], [ 13.122371, -0.022513, 5.251574 ], [ 14.753529, -0.263335, 4.614037 ], [ 12.809441, -1.096441, 6.620385 ], [ 13.018842, 1.013984, 5.581627 ], [ 12.397081, -0.232398, 4.461699 ], [ -9.896696, 4.922512, 0.795414 ], [ -9.895962, 3.769909, -0.54497 ], [ -9.669064, 4.098745, 2.342825 ], [ -9.083454, 5.637699, 0.650064 ], [ -10.85356, 5.44994, 0.810579 ], [ -9.716602, 7.156816, 4.260883 ], [ -8.804576, 7.295458, 5.768899 ], [ -8.785486, 7.782241, 2.89459 ], [ -9.948932, 6.10435, 4.081113 ], [ -10.643141, 7.728916, 4.351577 ], [ -12.989338, 2.395292, 3.963539 ], [ -11.520937, 1.831471, 3.156674 ], [ -12.981894, 4.154003, 4.141774 ], [ -13.857407, 2.101665, 3.368375 ], [ -13.049159, 1.937622, 4.953973 ], [ 3.701574, 8.608634, -3.57778 ], [ 2.828932, 8.215095, -2.091594 ], [ 3.779817, 7.211795, -4.65834 ], [ 3.184725, 9.424863, -4.088288 ], [ 4.717917, 8.918082, -3.322268 ], [ 4.366427, 5.261251, 4.31526 ], [ 4.309722, 6.968635, 3.860566 ], [ 2.755361, 4.535492, 4.263989 ], [ 5.018731, 4.729059, 3.618659 ], [ 4.762724, 5.176286, 5.330016 ], [ 12.389074, -4.773205, 5.288655 ], [ 11.25978, -6.133167, 5.306632 ], [ 12.892329, -4.386062, 3.638884 ], [ 11.900365, -3.899165, 5.725915 ], [ 13.271416, -5.035636, 5.877384 ], [ -7.868474, -8.192658, 3.046608 ], [ -7.151076, -6.636486, 2.612102 ], [ -7.090142, -8.873788, 4.480187 ], [ -8.931729, -8.048871, 3.253473 ], [ -7.745615, -8.886618, 2.211548 ], [ 5.452611, 10.670566, 2.980745 ], [ 4.005366, 11.594031, 2.559061 ], [ 6.76503, 10.988827, 1.840063 ], [ 5.776672, 10.955774, 3.984548 ], [ 5.213286, 9.604611, 2.959246 ], [ 5.464726, 12.196472, -1.59719 ], [ 6.171404, 12.729675, -3.127361 ], [ 4.460014, 10.760252, -1.826788 ], [ 6.269513, 11.959478, -0.897096 ], [ 4.847307, 13.001266, -1.190866 ], [ -0.798426, 4.059974, 5.517463 ], [ -1.671068, 3.666435, 7.003649 ], [ -0.720183, 2.663135, 4.436903 ], [ -1.315275, 4.876202, 5.006955 ], [ 0.217917, 4.369421, 5.772975 ], [ 3.689074, -10.569911, -6.14811 ], [ 2.55978, -11.929873, -6.130134 ], [ 4.192329, -10.182768, -7.797881 ], [ 3.200365, -9.695871, -5.710851 ], [ 4.571416, -10.832342, -5.559381 ] ]

[ false, false, false ]

C44H79Cl44F4IN5

C44Cl44F4H79IN5

A79B44C44D5E4F

[ "C", "Cl", "F", "H", "I", "N" ]

[ 0.24858757062146894, 0.24858757062146894, 0.022598870056497175, 0.4463276836158192, 0.005649717514124294, 0.02824858757062147 ]

[ 6, 6, 17, 6, 17, 6, 6, 7, 7, 6, 6, 6, 6, 6, 7, 6, 6, 6, 6, 6, 6, 6, 7, 6, 9, 9, 9, 7, 6, 6, 6, 53, 6, 6, 9, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 17, 17, 1, 1, 6, 17, 17, 1, 1, 6, 17, 17, 1, 1, 6, 17, 17, 1, 1, 6, 17, 17, 1, 1, 6, 17, 17, 1, 1, 6, 17, 17, 1, 1, 6, 17, 17, 1, 1, 6, 17, 17, 1, 1, 6, 17, 17, 1, 1, 6, 17, 17, 1, 1, 6, 17, 17, 1, 1, 6, 17, 17, 1, 1, 6, 17, 17, 1, 1, 6, 17, 17, 1, 1, 6, 17, 17, 1, 1, 6, 17, 17, 1, 1, 6, 17, 17, 1, 1, 6, 17, 17, 1, 1, 6, 17, 17, 1, 1, 6, 17, 17, 1, 1 ]

177

6

0

[ 0, 0, 0 ]

[ "OMol25_train_data0025_531502" ]

null

data/MD/0483/MD_7541353071496552680780483.json

null

{"basis_set": "def2-TZVPD", "charge": 1, "composition": "C44Cl44F4H79I1N5", "data_id": "elytes", "homo_energy": [-8.647125405279326], "homo_lumo_gap": [5.418902624278518], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [593.000090844452, 593.000090844452, 1186.000181688905], "lowdin_charges": [-0.190351, -0.510597, 0.57328, -0.454797, 0.549574, -0.182573, -0.108026, -0.267155, 0.032552, -0.186653, -0.147922, -0.185014, -0.172921, -0.196477, -0.174522, -0.087883, -0.066163, -0.164659, -0.021924, -0.106219, -0.091411, -0.249721, -0.031357, -0.152244, 0.018399, -0.006333, 0.052202, -0.088892, -0.152832, -0.283558, -0.579419, 0.733542, -0.287534, -0.071246, -0.044336, 0.047443, -0.018709, 0.120572, 0.157714, 0.166222, 0.122617, 0.12861, 0.111374, 0.163989, 0.12236, 0.110413, 0.119337, 0.073694, 0.115529, 0.112605, 0.043907, 0.123151, 0.012002, 0.083608, -0.039772, 0.069043, 0.108316, 0.14791, 0.104551, 0.138473, 0.07886, 0.064199, 0.153163, 0.15014, 0.12914, 0.045834, 0.080779, 0.04991, 0.028574, 0.055969, 0.084388, 0.101702, -0.999863, 0.477004, 0.527971, 0.032059, 0.022921, -1.007461, 0.537037, 0.511884, 0.010204, 0.037008, -1.056799, 0.503686, 0.529884, 0.021917, -0.020419, -1.001548, 0.561191, 0.481425, 0.029829, 0.029328, -1.065405, 0.523209, 0.516555, 0.017801, -0.037521, -0.965576, 0.526408, 0.583278, 0.034218, 0.038453, -1.021034, 0.49119, 0.4892, -0.050047, 0.03214, -0.914183, 0.728395, 0.535149, 0.044927, 0.012884, -1.047766, 0.49441, 0.504154, 0.028123, 7.8e-05, -1.03785, 0.508568, 0.507796, 0.02995, -0.008891, -0.988678, 0.518241, 0.517447, 0.014114, 0.037281, -1.041731, 0.505888, 0.50817, -0.036183, 0.033045, -1.006318, 0.470179, 0.495134, 0.033162, 0.031254, -1.09304, 0.453966, 0.504568, 0.029887, -0.027104, -0.993845, 0.53872, 0.574899, -0.017513, 0.041023, -1.046218, 0.494689, 0.490549, -0.003962, 0.032895, -1.027663, 0.497806, 0.491333, 0.029911, 0.029332, -1.02549, 0.506638, 0.51991, 0.033237, -0.016824, -1.002252, 0.517852, 0.557435, -0.00739, 0.035425, -1.042264, 0.519992, 0.482497, 0.034138, -0.008217, -1.054894, 0.500956, 0.497399, -0.061164, 0.031484], "mulliken_charges": [0.417212, 0.152076, -0.232542, -0.31347, -0.17895, 0.505212, -0.871723, 0.9412, -0.910467, -1.735308, -0.798457, 0.101451, -0.582408, 0.355706, 0.525446, -0.012831, -0.88727, -0.245666, -0.122536, 1.139841, -0.611484, -0.581449, -0.453632, 0.238164, -0.285838, -0.317579, -0.255294, 1.592296, -1.155668, -0.321386, -0.835974, 0.058619, 0.806728, -0.112455, -0.42214, 0.071972, -0.892758, 0.409642, 0.314796, 0.387859, 0.287715, 0.270689, 0.251019, 0.778686, 0.283476, 0.42132, 0.162308, -0.042033, 0.174669, 0.241866, -0.693599, 0.248037, 0.208354, 0.238887, 0.311241, 0.044086, 0.031725, 0.128812, 0.242606, 0.312862, 0.226926, 0.286041, 0.50864, 0.494019, 0.447102, -0.159974, 0.45825, 0.336864, -0.507057, -0.950197, 0.098408, 0.650864, -0.355716, -0.038225, -0.157306, 0.351734, 0.240238, 0.111446, -0.187067, -0.128438, -0.166047, 0.359913, 0.880249, -0.145834, -0.147472, 0.22885, -0.840094, -0.436259, -0.021757, -0.099643, 0.29852, 0.287321, 0.320427, -0.153083, -0.155087, 0.209949, -0.195036, -0.450923, -0.115163, -0.095013, 0.363723, 0.300924, 0.164606, -0.130732, -0.164061, -0.255147, 0.357499, -0.09469, 0.095013, -0.141413, 0.382827, 0.001027, -0.030336, -0.151855, -0.151411, 0.251258, 0.078909, 0.004124, -0.144646, -0.158693, 0.298477, 0.003646, -0.343571, -0.131498, -0.162602, 0.283045, 0.363004, 0.098542, -0.164249, -0.161583, -0.060401, 0.279845, -0.324331, -0.082725, -0.151712, 0.287866, 0.282943, -0.396042, -0.148613, -0.160842, 0.375951, 0.337345, -0.107968, -0.139551, -0.099205, -0.025571, 0.375699, -0.102006, -0.160608, -0.150564, 0.137882, 0.270668, -0.352594, -0.051278, -0.162744, 0.326134, 0.249566, 0.175938, -0.151501, -0.154635, 0.302363, -0.155059, -0.178138, -0.168854, -0.081213, 0.117545, 0.307518, -0.171481, -0.151772, -0.115558, 0.321866, 0.104767, 0.334792, -0.156171, -0.15372, -0.279158, 0.271163], "n_basis": 4767, "n_scf_steps": 13, "nl_energy": 126.30315919323564, "num_atoms": 177, "num_ecp_electrons": 28, "num_electrons": 1186, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/piperazinium_mol1009_solv5_1_1/step0/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["Old DensityContainer found on disk!Will remove this file -If you want to keep old densities, please start your calculation with a different basename.", "B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "7541353071496552680780483933478094101924673429734030183538166894894393757768008717452029653523330501173122617855950393125596749907923751473074080238582861", "id": "MD_7541353071496552680780483"}

PO_1000839604121819314146529

10008396041218193141465298401834396366946707969099900303096241974962352375278144469458830784963357562012551791686021585518575028694823138548500024531214301

2025-06-19T02:27:21

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-6,187.281755

[ [ -0.25295435256808346, -0.6039613311056373, 2.9050100789168476 ], [ 0.836968909583122, 0.16287276406244275, -0.9165301088047885 ], [ 0.724618583547412, 0.25706765513671814, 2.207280094251048 ], [ -0.37845623221665364, 0.8312406969975108, 0.1764069492765231 ], [ 0.5606472384436482, -1.0580824610984445, -0.19440703817327748 ], [ -0.31664222816579063, -0.46751683558021284, 0.9111826766259822 ], [ 1.397857008989022, 1.205767357691244, -2.596105432030296 ], [ -0.15269978226373168, 0.3004565154842568, -0.14257914812931874 ], [ -0.9181731981145305, 0.012649417127721514, -0.37024361388163296 ], [ 0.38586414662377533, -0.23592850615442534, 0.8364953123452187 ], [ -1.8870300938581894, -0.40456527256117425, -2.8165097703963067 ] ]

null

3.414276

1.699015

null

CO_7553805250158564341725669

7553805250158564341725669886094606340849667224470491893223587834279547806761192708478358742568238616516327081612559891407296956447660590807759576129653161

4797403035793966148662615665530924166366344152679177151336229679760132678507931171670897233996579277282966097458791806901085625347969472129262146504272456

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 1.222126, -0.093187, 0.123831 ], [ -0.176384, 0.030664, -0.430229 ], [ -0.947921, -1.065107, 0.093245 ], [ -0.779368, 1.367117, -0.194522 ], [ -1.298932, 2.384297, -0.002646 ], [ 1.867516, 0.745767, -0.209334 ], [ 1.006662, -0.291124, 1.319739 ], [ 1.655537, -1.04782, -0.199038 ], [ 0.049097, -0.066995, -1.494106 ], [ -1.938155, -0.930132, -0.131623 ], [ -0.659589, -1.040161, 1.16905 ] ]

[ false, false, false ]

C3H6N2

A6B3C2

[ "C", "H", "N" ]

[ 0.2727272727272727, 0.5454545454545454, 0.18181818181818182 ]

[ 6, 6, 7, 6, 7, 1, 1, 1, 1, 1, 1 ]

11

3

0

[ 0, 0, 0 ]

[ "OMol25_train_data0025_535216" ]

null

data/MD/3658/MD_1184105940503124434233658.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C3H6N2", "data_id": "trans1x", "homo_energy": [-10.388490842522682, -10.388436419750633], "homo_lumo_gap": [11.230955353837093, 11.230900931065044], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [19.000000009864, 19.000000009866, 38.00000001973], "lowdin_charges": [-0.083082, -0.53764, 0.016406, -0.182937, 0.13947, 0.092315, 0.131125, 0.077226, 0.136092, 0.084364, 0.126661], "lowdin_spins": [-1e-06, -5e-06, 1.2e-05, -1.1e-05, 1.2e-05, 0.0, -0.0, 0.0, -1e-06, -2e-06, -4e-06], "mulliken_charges": [-1.077405, 0.250494, -0.554799, 0.173553, -0.413321, 0.339747, 0.229802, 0.303328, 0.201155, 0.269542, 0.277903], "mulliken_spins": [9e-06, 1.3e-05, 2.1e-05, -4.1e-05, 2e-05, -1e-06, -0.0, -2e-06, -0.0, -8e-06, -1e-05], "n_basis": 239, "n_scf_steps": 17, "nbo_charges": [-0.57563, -0.17313, -0.80487, 0.25507, -0.3213, 0.23432, 0.18447, 0.22834, 0.22848, 0.38086, 0.3634], "nbo_spins": [0.0, 0.0, 2e-05, -2e-05, 2e-05, 0.0, 0.0, 0.0, 0.0, 0.0, -1e-05], "nl_energy": 4.046016683881067, "num_atoms": 11, "num_ecp_electrons": 0, "num_electrons": 38, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "trans1x/t1x_rxn2778_810_51_0_1/orca.tar.zst", "spin": 1, "unrestricted": true, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "11841059405031244342336581662129164154261826254131966879511911064585154826733699219426897176005324390143314796397399251038518322253717016294086640282577025", "id": "MD_1184105940503124434233658"}

PO_1000852520095422621766412

10008525200954226217664125700058519270590009376452244097310753345856152077521849619093751420258043717677207387345520158436559715213102759079051862477259335

2025-06-19T02:27:22

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-6,186.052687

[ [ 3.193412182011687, 1.7099185079963257, 1.008401288089312 ], [ 0.13202183780117346, -3.4366083745962785, 3.020511909178332 ], [ 1.9082484842458687, 2.6303601906005527, -2.010976198866937 ], [ -2.425297163152383, -0.8545249689305501, 0.24070397068098415 ], [ -0.0003608800668409932, -1.417657898675285, -2.7243303158195755 ], [ -0.3302335947184756, 1.1495015375691087, -2.646408503518821 ], [ -0.3645832784245812, -0.3542809187050705, -0.5265107506276996 ], [ -1.8536371691323694, 0.8754176519452782, 0.2246814716403954 ], [ 3.06237836780759, 3.1764428484497613, 0.6732270097427159 ], [ 1.7992361188512027, -0.2413115224036581, 1.7450639996127235 ], [ -5.121184905222872, -3.2372571046722514, 0.9956360684665028 ] ]

null

6.139842

3.330198

null

CO_9857494325929026706200617

9857494325929026706200617904708363497740396803876756962348576665104894045685728701718817714245839847569604699017319102625162340436990978275598008684148708

6123689449118440775081671267228427012582896570117506920890376808656368005827867226646429942366797955885299697204100145987897557637155288038046003890148456

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 1.010717, -0.647405, -0.103843 ], [ -0.427712, -1.064816, 0.105479 ], [ -0.52436, 0.984874, 0.089675 ], [ 2.008193, -0.86237, 0.462852 ], [ 1.446507, -0.654128, -1.044391 ], [ -0.474994, -1.4411, 1.281951 ], [ -0.643266, -1.968928, -0.426495 ], [ -0.572213, 2.050874, 0.071872 ], [ 1.502451, 1.417683, 0.143372 ], [ -1.357834, 0.054139, -0.18167 ], [ 0.840899, 0.777583, 0.033523 ] ]

[ false, false, false ]

C3H6N2

A6B3C2

[ "C", "H", "N" ]

[ 0.2727272727272727, 0.5454545454545454, 0.18181818181818182 ]

[ 6, 6, 6, 1, 1, 1, 1, 1, 1, 7, 7 ]

11

3

0

[ 0, 0, 0 ]

[ "OMol25_train_data0025_536354" ]

null

data/MD/3470/MD_2194815609037851404083470.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C3H6N2", "data_id": "ani2x", "homo_energy": [-8.405243394908725], "homo_lumo_gap": [9.310620630711473], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [18.999999932524, 18.999999932524, 37.999999865048], "lowdin_charges": [-0.201772, -0.238756, -0.26585, 0.147485, 0.075368, 0.157268, 0.08204, 0.11256, 0.068547, 0.06203, 0.001081], "mulliken_charges": [-0.447443, -0.384958, -0.040531, 0.243486, 0.268055, 0.176715, 0.413155, 0.320157, 0.05778, -0.510362, -0.096054], "n_basis": 239, "n_scf_steps": 13, "nbo_charges": [-0.26009, -0.26301, 0.26483, 0.20289, 0.18515, 0.17137, 0.20852, 0.17386, 0.38807, -0.47263, -0.59895], "nl_energy": 3.9826564649114045, "num_atoms": 11, "num_ecp_electrons": 0, "num_electrons": 38, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "ani2x/ani2x_011_245999_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "2194815609037851404083470775411055510108349299249995517683708751743013895801449500755648135160738561790117229800926638969691093423215667408669990010858646", "id": "MD_2194815609037851404083470"}

PO_1000839760898714586721648

10008397608987145867216482090352944048605734226021686385905611584174850763596878721533325532989851102339326085487486259100868997628445310811555719737977262

2025-06-19T04:20:05

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-28,021.733764

[ [ 2.3379708204235174, 1.486315614213153, 0.667349981694945 ], [ 0.487520122522544, 2.6752716069325735, 2.2090898424802305 ], [ 0.826397612452728, 3.4689424675386387, -1.6999396445008812 ], [ -5.3990347373521415, -0.7147901810202743, 0.05791842251428943 ], [ 3.3664284116063308, 2.8543082807201037, -0.553215207087061 ], [ 2.17270759872824, -1.5941015633077107, 1.0147118555847228 ], [ 1.5049005777009945, 1.1038176589452546, 0.2203081791005513 ], [ -1.476292733428279, -0.23711501893047107, -2.4474877391404752 ], [ -3.174013515734206, -5.81375576531955, 1.8204489556556365 ], [ 1.920321974222177, -1.1864954468091409, -3.8379546257575883 ], [ -2.445994905110771, 0.9829909707924169, -1.2148471577656785 ], [ -4.643078466256381, -3.534578776680471, -0.6877617655382429 ], [ 0.7552351280268829, 0.9467323456897113, 5.5616632980179705 ], [ 4.889068316901865, -3.835191460982482, -1.4734582976681847 ], [ 0.37945700848636854, 0.2899248647675896, -1.9787854706476253 ], [ -0.8876406772926854, -0.2657906374876118, -0.6029086185481609 ], [ -1.158168264178605, -0.3050428496480567, -1.594476224488532 ], [ 0.25019895252510715, -1.0126286448027533, 2.4195978497684765 ], [ -0.6008483420081137, -3.135277786815618, -0.5008464597414445 ], [ -1.9368343198738693, -2.2372623989550253, 1.4127086275619605 ], [ -1.2316363084045192, 2.746772140027471, -1.6236145388053527 ], [ 0.48396063561647384, -0.37975952450706185, -0.07629831479857412 ], [ 1.513478549822693, 2.6923452244465587, 0.4870354695402162 ], [ 1.8099881131253528, 1.9856335015882662, 0.42288232707947443 ], [ 0.768073058452558, 1.7488940694358237, 0.8976629410127542 ], [ -0.18461216283388274, 0.4608835431917421, 1.3129990797467006 ], [ -1.500316711796415, 0.19920528267555734, -0.3848723692158012 ], [ 1.2204250636491842, 3.14530776384575, -0.11647545567977552 ], [ 1.3290886331627754, -3.0095362289123386, -0.02858465292045765 ], [ -0.11289072053876394, 0.5408943255459806, -3.575806110437861 ], [ 0.4133291354554049, -1.3066332849512348, 1.3010877235479288 ], [ -1.1544294171025236, -0.7146194597575338, 0.722952817106083 ], [ 1.5383041982167693, -0.10517864460480202, 2.1122703691016573 ], [ 0.2796468276858127, -0.34851737915936815, 0.505676277392918 ], [ 0.1773727585406165, -3.656313784226395, -1.8158177814493335 ], [ -0.8516039384094753, -0.14779792229626457, 1.0595477329001877 ], [ -3.547149003824873, 9.964404278665521, 0.19682793766983023 ], [ -0.41521138879918484, -2.9428004131319776, 0.24381577707096455 ], [ 2.2958820127761608, -0.8094568181380377, -0.433405133200602 ] ]

null

10.578769

3.275274

null

CO_6870521794562363671147226

6870521794562363671147226648134240912816827731783828407245103276028955537685002637453962731814498619604525555380955263029011557566180989646549441921332367

266631133588475274151039140930919273018792628974895343779115078500087000536726904549487450784519254281853299756690472639364587100150077759691761081418820

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -1.787278, 0.052739, -0.064745 ], [ -0.364478, 0.523893, 0.324227 ], [ -2.731982, 0.379559, 1.091622 ], [ -4.005836, 0.03253, 0.473245 ], [ -4.74121, 0.868693, -0.399037 ], [ -4.716895, -1.219624, 0.796111 ], [ -5.988096, 0.627647, -1.029954 ], [ -5.824244, -1.588268, 0.083176 ], [ -6.390187, -0.630234, -0.919571 ], [ 2.063826, 0.271449, 0.65202 ], [ 2.710833, 1.581775, -0.095547 ], [ 3.219488, -0.792522, 0.357864 ], [ 4.558293, -0.519081, 0.84274 ], [ 5.402136, -1.27122, -0.159057 ], [ -2.32654, -1.808411, 0.324034 ], [ -2.585375, -1.353391, -1.296818 ], [ -1.852531, 0.905771, -0.718262 ], [ -2.464246, -0.34948, 1.771311 ], [ -2.566614, 1.534721, 1.416149 ], [ -4.104621, 1.848444, -0.799538 ], [ -4.223023, -2.102692, 1.510857 ], [ -6.536285, 1.408605, -1.563257 ], [ -6.349861, -2.666003, 0.069949 ], [ -7.337193, -1.175649, -1.367259 ], [ 0.56637, -1.1168, -0.459377 ], [ 1.877913, 0.399717, 1.677307 ], [ 3.45579, -0.815414, -0.70892 ], [ 2.796127, -1.958999, 0.545415 ], [ 4.567849, 0.679346, 0.816519 ], [ 4.703012, -0.821275, 2.065382 ], [ 5.179258, 0.485206, -1.349222 ], [ 1.261658, 2.714605, 0.574401 ], [ -1.965438, -1.29986, -0.530906 ], [ 0.749729, -0.159902, -0.023367 ], [ -0.298344, 1.670058, 0.944281 ], [ 3.647488, 1.555535, -0.871462 ], [ 5.871242, -2.632298, -0.195848 ], [ 5.822399, -0.249712, -1.098694 ], [ 1.959971, 2.71967, -0.071692 ] ]

[ false, false, false ]

C14H18N2O5

A18B14C5D2

[ "C", "H", "N", "O" ]

[ 0.358974358974359, 0.46153846153846156, 0.05128205128205128, 0.1282051282051282 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 7, 8, 8, 8, 8, 8 ]

39

4

0

[ 0, 0, 0 ]

[ "OMol25_train_data0002_917202" ]

null

data/MD/5199/MD_2695469208489307973045199.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C14H18N2O5", "data_id": "ani2x", "homo_energy": [-9.309532175270498], "homo_lumo_gap": [9.639415808043902], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [77.999995009393, 77.999995009393, 155.999990018785], "lowdin_charges": [-0.339517, -0.360697, -0.122507, -0.275181, -0.0478, -0.085352, -0.124933, -0.105018, -0.124323, -0.089775, -0.376398, -0.223248, -0.19304, -0.253371, 0.099518, 0.07512, 0.144854, 0.091405, 0.186458, 0.166935, 0.160774, 0.11234, 0.13973, 0.130608, 0.171548, 0.127291, 0.103382, 0.194183, 0.152902, 0.193754, 0.107021, 0.065518, 0.085836, 0.128534, -0.046612, 0.06855, -0.068937, 0.00656, 0.123889], "mulliken_charges": [0.345474, 0.003589, -1.144362, 0.687101, -0.001192, -0.048342, -0.718898, -0.423519, -0.268652, -0.254494, 0.424488, -0.701672, -0.416342, 0.248796, 0.324741, 0.292422, 0.283069, 0.538169, 0.233437, 0.114707, 0.170982, 0.379259, 0.239549, 0.202581, 0.371129, 0.426186, 0.364692, 0.369755, 0.407281, 0.324751, 0.509149, 0.414201, -0.56937, -0.198889, -0.847071, -0.556329, -0.562766, -0.485354, -0.478256], "n_basis": 954, "n_scf_steps": 15, "nbo_charges": [-0.13691, 0.69027, -0.43815, -0.05732, -0.17568, -0.2138, -0.24757, -0.23186, -0.20304, -0.12334, 0.80107, -0.4136, -0.54216, 0.79324, 0.37022, 0.3881, 0.23775, 0.20583, 0.2793, 0.20269, 0.2082, 0.23616, 0.23212, 0.21888, 0.44841, 0.23091, 0.22851, 0.22782, 0.26012, 0.23692, 0.53484, 0.52259, -0.83581, -0.61443, -0.72886, -0.61802, -0.57698, -0.73138, -0.66504], "nl_energy": 15.905752337756255, "num_atoms": 39, "num_ecp_electrons": 0, "num_electrons": 156, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "ani2x/ani2x_039_7942_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "2695469208489307973045199754454034702872211409034706210279095005971840331271085383844390375934676423824273777459384312403057918160969481415396659126743964", "id": "MD_2695469208489307973045199"}

PO_1000831136154507118300540

10008311361545071183005409087504627030246510762125386762907669850887027670859911978215930679334136963942951835308282517679929230950705954643545323281247444

2025-06-19T04:20:00

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-76,831.244656

[ [ -0.10395068564268133, -0.19652207921477605, 0.480729272920508 ], [ 1.1798885339410876, 1.3776013425414106, -1.3688229272021935 ], [ -1.3062154292340573, 0.20082677471712146, 1.113096256731061 ], [ -0.3630363998023654, -0.1150646912691482, 0.38735435812805746 ], [ 0.7636123483986601, -0.4413015058230162, -0.49070664517600693 ], [ -0.2508815290436662, -0.6012807501702776, -0.21931794435458996 ], [ -0.7478881487692634, 0.4092702888558191, 0.956929547282022 ], [ 1.0095314937018938, -2.1911762969223894, 0.2854923340064573 ], [ -1.4586619063953012, 2.605446507627617, -0.8545990681292275 ], [ 1.3987327782136398, -1.2647962911664195, 0.25210984796025654 ], [ -0.42780403596483846, -0.23105482547972378, -1.7514275318372374 ], [ 0.002559841921831217, 0.632230612488629, -1.2859633109090753 ], [ 0.0505525713580477, 1.387853977122045, 1.1637072435573235 ], [ -0.0028242541908104686, 0.28176521116167214, 0.2355836183504495 ], [ 0.08024048472793162, 0.36919866605628726, 0.03149246797029015 ], [ -0.12876234723450916, -0.20111072737159508, 0.33500252864251384 ], [ 0.08020963148767733, -0.09184983912668107, 0.8503214720562389 ], [ 0.3488574847111046, -0.9083256151563681, -0.2211903760835556 ], [ 0.16738052530772848, 0.5398222782912783, -0.3390571586325983 ], [ -0.25891967230504886, -0.546210698796264, 0.3065457624029102 ], [ 0.1239652340177053, 0.02817271074099581, -0.31544440253498496 ], [ 0.6966501212568995, -0.9623949416827337, 0.9709993447469166 ], [ -1.9367371321670686, 0.6933520127178503, -0.38392969988189857 ], [ 0.9312083835895648, 0.008876940019762582, 0.39250756915946294 ], [ -0.40191683041774623, -0.2218218390674267, -0.021008125555346233 ], [ 0.6941794966214703, -0.4623992600413011, -0.5254904339724903 ], [ 1.0609173596571426, 0.33735632234151347, 2.1223639552287805 ], [ -1.3525693373921002, 0.14738155781903292, -2.8150838878979547 ], [ 0.8567937619526492, -0.14524337684734365, 0.9083442813667219 ], [ -1.0361303806575182, -0.11749011590760489, 0.3157421363034389 ], [ -0.22779163252422896, -0.6768979796902383, -0.4943194053435829 ], [ 0.28063670247730443, 0.9914830680620742, 0.38499192552178657 ], [ 0.9639187317968259, 0.27865217064208153, -0.0910464721725265 ], [ 0.06368314476753484, 1.6948848553058868, 1.2243941787416974 ], [ 0.9581083467480042, 1.000627814207244, -1.7301815277995307 ], [ 1.4609373328640551, 0.08186074263988558, 0.7938463126989778 ], [ -0.9633688242113604, -1.5965140810073277, -1.476661532493452 ], [ 0.019570313137429306, -1.1943643600477287, 1.4305868975817775 ], [ -0.10813695612451736, 1.509250884576849, -2.904349253932668 ], [ 0.35945639549152614, 0.3928745684522877, 0.231245344238294 ], [ -0.07726926626937657, 0.1262004484299943, -0.5437723672189676 ], [ -0.36631543075452405, -0.16900767377667256, -0.17216719984491297 ], [ -0.00014727280014713656, -0.1287983426814725, -0.5527722574011437 ], [ 0.6093184820551236, 0.25395492314953005, 0.6407383934887491 ], [ 0.11739220829186461, 0.2679493358640702, -0.12199648875707916 ], [ 0.6576446321743546, -0.7636673700104469, 0.5686058831893089 ], [ -0.3669151149009332, -0.4771456176429053, 0.08580388958851781 ], [ -0.19521379898386002, 0.1897479417845445, 0.8823238412437981 ], [ -2.796971030408071, -1.41416901426733, 2.9541396988343678 ], [ 0.7534679572692514, -0.6121951867543663, 0.10120058207261536 ], [ 0.89256768265096, 0.8063809557729534, 1.4393934922137603 ], [ 0.07190563613943687, -1.0728296414531222, -0.15049830072745407 ], [ 0.217474360405262, 0.5357493934673767, 0.7323280369559523 ], [ -0.1088239035187791, 1.5982029359567802, -2.055021461900886 ], [ -0.40308061464013795, -1.5587864817140484, -1.5429588208856657 ], [ -0.05326966196104162, -0.0019083243317948272, -0.011810414681073233 ], [ 0.7033153981711004, -0.9708326344054095, 0.2584312140897564 ], [ -0.14284859976087289, 0.12129714864464863, 0.04866281039247254 ], [ -0.1384113895916353, -0.29642481973609475, 0.651695047589919 ], [ -0.019548972979586757, 0.15962417497400166, -0.10358173231130714 ], [ -1.3449335203836335, 0.40215527454284467, -0.5628706257805064 ], [ 0.1795879697688073, -0.05657507243361771, 0.06536973714603553 ], [ 0.4098513582139415, -0.38097159405045156, -0.4971260217653812 ], [ -0.040405146326680616, -0.9523866133428464, -0.3535403895169005 ], [ -0.16111844882158394, 0.8394895164677633, -0.5127282482516394 ], [ -0.07225972849342192, 0.18427051462013355, 0.162537595029147 ], [ -0.6277343183643045, 0.47020060468373215, 0.5722072790800579 ], [ -0.0028608152805118, 0.21894791115980683, -0.010668176304792385 ], [ 1.3349013836266832, -3.6465052820392216, -1.0473149887821003 ], [ 0.4508135597934133, 4.030126912317181, 1.4710861977133005 ], [ -1.140175580059512, -1.3601617541759425, 0.5371491021335795 ], [ 0.3895551711774629, -0.3009747984984617, -0.10752030269596834 ], [ -1.1991357108089205, 3.0599735119959695, -1.0208768472082006 ], [ 0.19056406141133747, 0.6495846859565256, -0.26805675656222216 ], [ -0.2360788642785979, -4.1364021325026865, 0.014287467074888776 ], [ 0.4541558398880932, 1.3227207300625585, 0.335620364778606 ], [ -0.6054184267987132, -1.306656733413828, -0.17815499102519688 ], [ -1.5788391852628536, 3.812271257284443, 1.007225265414953 ], [ 2.5936016915836606, -0.07013815684940287, -0.32957719203206565 ], [ -1.9547875632675045, -1.4029317499460474, -1.177114210577422 ], [ 3.136578765113007, -2.083861065429978, 0.37098069779130793 ], [ 0.12980647230678136, -0.5199525344571811, -0.48858440504511563 ], [ -0.4402785666423853, 0.41778053811515947, 0.5283330972633192 ], [ -0.7732493579920872, -0.09279405112259649, 0.05140566345107879 ], [ -1.9055501112752957, -1.5032983689345893, -1.8066228473666834 ], [ 0.016037462862112013, 1.0596776764637252, -0.3774093817748256 ], [ 1.3851785383933946, 1.7290519392517538, 3.916958101239592 ], [ 0.8439518206057409, -0.14446155573929997, -0.13052684404465192 ], [ -0.1684374544747062, 0.6820336557967658, -0.8103107844062092 ], [ 2.187333217316316, -0.16292639727841815, 0.6805140822921751 ], [ -1.4615080663866924, -0.12930721545739987, 0.2450475412660499 ], [ 0.3349294064631112, 0.3940216919249421, 0.1086888691705995 ], [ 0.2910876719707067, 0.09054592977146775, -0.20786049074202576 ], [ -0.8567053674193206, -0.09861631466891616, 1.003833568713799 ], [ 0.9509030867072861, -0.2767753166153461, -0.4614889351875983 ], [ -0.7356836353660087, 0.44412884533785213, 0.10385010407945235 ], [ 0.8773977100606642, 0.949558965295608, 0.06086043323873709 ], [ -0.603793489478654, -0.3268843212226713, -1.1791804006551847 ], [ 0.18136095122002, -0.23229713119856268, -0.6185585647126791 ], [ -0.6179196455290799, -0.2675112712745264, -0.29524411765363023 ], [ -0.6327538320212747, -0.3049922503340397, 0.20171323973169422 ], [ -0.6372675068042757, -0.7659633138839698, -0.2815916102631747 ], [ 0.8339681748580571, 0.7589070749936798, -0.7063963513208268 ], [ -1.6764711787235236, 0.5837017565809272, 0.731048553082607 ], [ 0.8336273493973815, -1.2079933161314567, 0.6311028237132005 ], [ 0.14603316837578634, -0.08364421419278471, 0.03236510044881561 ], [ -0.029073933888823577, 0.0932304187839263, 0.26333219988208306 ], [ -0.5120625895931532, 0.1266352734293114, -0.20217490705003258 ], [ -0.08051878095502531, 0.128563343834869, -0.1219649670299527 ], [ 0.11352938261202769, -0.028907840612121323, -0.3355842664875085 ] ]

null

4.5001

1.385558

null

CO_3748096178208740059309307

3748096178208740059309307329636497726275347336902486182213893508565901986199090269062488275606777961902143021625257991923034678232104737153914702723427950

4270832477120290605952482892041025191420998232415167159340972140290940624651971130913060034166257080002742555323998092861443771870416676201276002201742187

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 0.91622, 6.89652, -3.45582 ], [ -0.26249, 7.79158, -3.16046 ], [ -0.44229, 8.63334, -4.03463 ], [ 1.6499, 6.71439, -2.67056 ], [ 0.39277, 5.97913, -3.72507 ], [ 1.44952, 7.41571, -4.25214 ], [ -0.95974, 7.56437, -2.03131 ], [ -2.13542, 8.29087, -1.43767 ], [ -1.92626, 9.70834, -0.98526 ], [ -2.91496, 10.469, -0.99347 ], [ -2.6053, 7.42802, -0.20709 ], [ -1.52902, 7.17787, 0.67877 ], [ -3.15607, 6.0368, -0.70373 ], [ -0.6338, 6.76549, -1.50629 ], [ -2.96019, 8.26408, -2.14981 ], [ -3.38716, 8.04616, 0.23416 ], [ -1.89174, 6.85881, 1.50837 ], [ -3.34992, 5.57933, 0.26645 ], [ -4.12694, 6.00213, -1.19801 ], [ -2.3727, 5.60294, -1.32517 ], [ -0.04413, 9.39361, -0.44959 ], [ -0.67522, 10.13548, -0.71688 ], [ -0.30002, 11.47789, -0.30427 ], [ 0.04509, 12.01643, -1.18687 ], [ -1.21071, 12.03309, -0.07953 ], [ 0.22974, 11.57292, 0.64358 ], [ 4.43561, -2.28169, -6.24517 ], [ 5.1772, -1.88113, -4.84528 ], [ 6.06686, -2.58717, -4.46044 ], [ 4.56949, -3.36327, -6.26419 ], [ 3.44216, -1.83773, -6.18149 ], [ 4.93105, -2.04509, -7.1868 ], [ 4.69859, -0.76602, -4.19541 ], [ 5.59015, -0.09976, -3.21196 ], [ 5.57753, -0.76481, -1.84441 ], [ 6.56527, -0.74342, -1.15922 ], [ 5.40015, 1.52129, -2.93038 ], [ 6.1355, 2.15228, -1.78332 ], [ 5.53165, 2.25686, -4.19734 ], [ 3.88697, -0.34134, -4.62089 ], [ 6.63332, -0.26732, -3.47996 ], [ 4.35375, 1.63039, -2.64532 ], [ 6.24662, 3.23647, -1.79971 ], [ 5.43959, 1.93269, -0.97364 ], [ 7.06627, 1.6449, -1.52967 ], [ 6.41637, 2.19721, -4.83123 ], [ 4.75722, 2.03934, -4.93288 ], [ 5.44419, 3.34274, -4.16104 ], [ 4.52267, -1.47184, -1.554 ], [ 4.57597, -2.28461, -0.32566 ], [ 5.33902, -3.60911, -0.45211 ], [ 5.60724, -4.09131, 0.63576 ], [ 3.14861, -2.57939, 0.14375 ], [ 2.365, -1.47224, -0.44832 ], [ 3.1078, -1.15117, -1.75987 ], [ 5.14558, -1.7429, 0.42946 ], [ 2.97564, -2.39851, 1.20463 ], [ 2.83065, -3.57798, -0.15594 ], [ 2.43123, -0.5259, 0.0885 ], [ 1.31764, -1.72046, -0.62017 ], [ 2.91861, -1.95724, -2.46877 ], [ 2.90328, -0.17154, -2.19183 ], [ 5.4776, -3.37168, -2.377 ], [ 5.73711, -4.02728, -1.65386 ], [ 6.63495, -5.17926, -1.98024 ], [ 7.67695, -4.94937, -1.75774 ], [ 6.42883, -6.16374, -1.56024 ], [ 6.56826, -5.32681, -3.05815 ], [ -2.36945, 4.18402, 2.45707 ], [ -2.7196, 5.19152, 3.17821 ], [ -2.05582, 6.25197, 3.19245 ], [ -3.11472, 3.52038, 2.30135 ], [ -4.00551, 5.06112, 4.00741 ], [ -4.54544, 3.91442, 4.5309 ], [ -4.19286, 2.58442, 4.38868 ], [ -5.04681, 1.71415, 5.03509 ], [ -6.22135, 2.59086, 5.97581 ], [ -5.71378, 4.02838, 5.28001 ], [ -6.37033, 5.21903, 5.53483 ], [ -5.68576, 6.28852, 5.00931 ], [ -4.70447, 6.24871, 4.13431 ], [ -1.08901, 3.9657, 1.7067 ], [ -0.14649, 2.68679, 1.96345 ], [ 1.0409, 2.70395, 1.0393 ], [ 2.13081, 1.79684, 1.45235 ], [ 3.5419, 2.13225, 0.94522 ], [ 3.10536, 2.28955, 2.34211 ], [ 0.62195, 2.44783, -0.36717 ], [ -0.34911, 1.26622, -0.54994 ], [ -1.59569, 0.56821, -2.63832 ], [ -0.43317, 0.789, -1.98151 ], [ -3.45676, 2.12663, 3.74448 ], [ -5.06149, 0.63635, 5.10232 ], [ -6.05613, 7.30302, 5.006 ], [ -1.50919, 4.00788, 0.70183 ], [ -0.36154, 4.76792, 1.83046 ], [ 0.133, 2.6732, 3.01692 ], [ -0.65503, 1.72654, 2.0495 ], [ 1.80724, 0.77235, 1.63625 ], [ 3.73738, 3.07103, 0.42697 ], [ 4.3435, 1.41934, 0.75208 ], [ 3.67624, 1.76265, 3.10668 ], [ 2.72208, 3.17891, 2.84235 ], [ 0.43824, 3.35271, -0.94642 ], [ 1.49596, 2.32204, -1.00621 ], [ -0.03317, 0.44591, 0.09456 ], [ -1.36678, 1.52914, -0.26131 ], [ -1.49317, 0.11602, -3.61373 ], [ -2.55837, 0.70279, -2.16763 ], [ 0.51643, 0.55633, -2.44034 ] ]

[ false, false, false ]

C36H57N9O7S

A57B36C9D7E

[ "C", "H", "N", "O", "S" ]

[ 0.32727272727272727, 0.5181818181818182, 0.08181818181818182, 0.06363636363636363, 0.00909090909090909 ]

[ 6, 6, 8, 1, 1, 1, 7, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1, 7, 6, 1, 1, 1, 6, 6, 8, 1, 1, 1, 7, 6, 6, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 6, 6, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 7, 6, 1, 1, 1, 7, 6, 8, 1, 6, 6, 6, 6, 16, 6, 7, 6, 7, 6, 6, 7, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

110

5

0

[ 0, 0, 0 ]

[ "OMol25_train_data0000_922480" ]

null

data/MD/3548/MD_1167686340083840486313548.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C36H57N9O7S1", "data_id": "biomolecules", "homo_energy": [-9.146100590808148], "homo_lumo_gap": [8.190327868088273], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [204.000031176239, 204.000031176239, 408.000062352478], "lowdin_charges": [-0.01257, -0.554206, 0.039777, 0.073981, 0.083267, 0.084627, 0.112562, -0.141313, -0.446753, 0.03822, -0.342788, -0.029135, -0.014543, 0.119988, 0.16038, 0.149399, 0.029439, 0.057897, 0.081619, 0.070454, 0.133465, 0.034889, -0.060509, 0.088439, 0.076244, 0.087618, 0.020907, -0.480637, 0.066425, 0.069703, 0.059251, 0.068878, 0.104447, -0.116733, -0.50477, 0.105863, -0.347284, -0.050944, -0.106971, 0.131582, 0.157521, 0.114463, 0.092136, 0.043069, 0.087094, 0.087861, 0.070488, 0.080299, 0.001011, -0.16756, -0.481948, 0.058359, -0.11293, -0.167506, -0.117501, 0.156858, 0.127103, 0.132887, 0.083769, 0.119556, 0.12348, 0.105955, 0.095098, 0.067713, -0.030439, 0.08357, 0.079821, 0.07342, 0.090766, -0.426887, 0.035487, 0.132751, -0.074136, -0.234899, -0.136381, -0.335518, 1.083869, -0.56633, 0.099947, -0.184497, 0.136997, -0.071883, -0.144441, -0.092588, -0.334153, -0.073781, -0.163587, -0.184804, -0.192458, 0.018871, -0.174913, 0.102844, 0.07127, 0.110031, 0.097556, 0.124593, 0.114358, 0.097515, 0.132798, 0.108741, 0.093786, 0.117045, 0.118192, 0.113692, 0.101953, 0.102188, 0.0994, 0.04817, 0.055224, 0.079398], "mulliken_charges": [-1.126148, 0.754818, -0.656154, 0.333611, 0.241872, 0.325511, -0.026716, -0.033117, 0.172165, -0.688877, -0.182508, -0.614708, -0.675712, 0.043264, 0.486169, 0.612509, 0.21869, 0.065416, 0.412672, 0.203039, 0.251696, -0.104647, -1.026603, 0.336396, 0.338462, 0.350444, -1.186402, 0.611364, -0.603912, 0.345532, 0.324041, 0.282178, 0.007606, -0.961629, 0.389383, -0.662857, 1.285709, -1.229075, -1.705874, 0.285021, 0.763574, -0.418523, 0.362168, -0.034768, 0.291735, 0.342729, 0.348471, 0.456298, 1.123439, 0.524146, -0.242754, -0.691419, -1.029968, 0.358441, -1.088829, 0.381484, 0.247019, 0.389953, -0.60771, 0.608631, 0.134108, 0.357837, 0.063735, -0.019852, -0.978373, 0.320211, 0.323819, 0.345471, 0.172747, 0.652018, -0.786579, 0.370159, 0.066536, 0.9536, -0.8247, -0.413008, -0.176735, 0.116498, -0.561268, -0.198062, -0.451646, -0.647968, -0.912093, 0.191262, -0.109031, -0.935573, -0.580083, -0.370374, 0.16676, -1.108801, -0.078666, 0.344001, 0.472344, 0.412922, 0.182515, 0.237585, 0.577459, 0.449232, 0.488768, 0.347075, 0.246233, 0.273864, 0.2789, 0.242787, -0.148463, 0.279694, 0.308784, 0.301627, 0.311613, 0.03437], "n_basis": 2504, "n_scf_steps": 15, "nl_energy": 41.144494433207484, "num_atoms": 110, "num_ecp_electrons": 0, "num_electrons": 408, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "pdb_fragments_400K/2w4i_EBS02_state0_FBS01_state0_-4_1_ZINC001567442115_ligstate0_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "11676863400838404863135486672536893382936955563864961733178325228750693166528218287516063080097082310031262523651784799474719114892474793538144089862232906", "id": "MD_1167686340083840486313548"}

PO_1000813755300645645307466

10008137553006456453074663043444674504108458251780753497916070401188296260268128385525154760705120708985552934386431235513227877852878238308748411395387267

2025-06-19T02:07:58

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-19,399.020284

[ [ 0.05449612968321667, 0.19399129076085095, 0.2552788871109086 ], [ 0.0006143394355299722, -0.05563800810502788, -0.017591129197183794 ], [ 0.09813027329077693, 0.007911182177736266, -0.05688365625822768 ], [ -0.08712307129765699, 0.024288544903316354, -0.009122069013582904 ], [ 0.04024722915864575, -0.11457931837788116, -0.40944764356521407 ], [ -0.1700100441304673, 0.08368123808108986, 0.4350122270633808 ], [ 0.3154733017366898, 0.07321587040890232, -0.422580942344257 ], [ -0.4272542312235071, -0.23204932825725366, 0.3063794634379396 ], [ -0.008829271763569707, 0.11560693696661731, 0.02758865890298213 ], [ -0.08327238122565345, -0.39255107222822144, -0.17101411141247602 ], [ 0.1633554630062211, -0.027994224746124754, -0.10922016196777835 ], [ -0.029088743444145637, -0.06280439306302563, 0.12423653684367467 ], [ 0.04401713516325016, -0.017182220919680292, -0.05446609919603582 ], [ 0.027383433433224025, 0.013614455060808564, -0.028203255448847556 ], [ 0.1056993958782273, 0.037302647330843555, 0.09927677969862629 ], [ -0.06448342639766401, 0.023118795721142102, -0.009082885398459958 ], [ -0.07162826550955083, 0.018043643387580025, -0.02112130552501238 ], [ -0.20061671557305683, 0.2402299620665441, 0.08032265719114219 ], [ 0.05349761598445372, 0.10079285650265492, -0.06465291353079422 ], [ -0.040997477117495865, -0.018975256977058264, -0.012757454890678616 ], [ -0.010208000226399673, -0.0060905324703307085, 0.023251978874906445 ], [ 0.07274942083832459, -0.1643462119728534, 0.025052419709945446 ], [ -0.023012146353996447, 0.17397427412660663, 0.09360991363905405 ], [ 0.06653614389384889, 0.04568907225263005, 0.08866424207042578 ], [ -0.09638547113232981, 0.13615920589720643, -0.026677459874138817 ], [ 0.10080185536439576, -0.05619516620195324, -0.006780925143087501 ], [ 0.11286845478371377, -0.048498054089514644, 0.0022680216910927393 ], [ -0.015667429667328914, -0.08298781150637473, -0.04278351977374952 ], [ 0.019882753617071064, 0.03987565330184994, -0.018939415796296197 ], [ -0.08180582387223295, -0.04239739147196711, 0.024712776956812822 ], [ -0.010052345629316789, -0.08243301882453552, -0.0021166865476454546 ], [ 0.06416023870600034, -0.05165670598261451, 0.007368370837529152 ], [ 0.07475863526575093, 0.025465287486614915, 0.011538546212365861 ], [ 0.0036873221648570952, 0.04547299672671585, 0.01463261198920008 ], [ 0.039230923424669495, 0.12776023399104985, -0.16663665368519762 ], [ -0.03715537453069642, -0.06981543195634303, 0.03088424776074395 ] ]

null

0.574684

0.171328

null

CO_2207504630616249415721747

2207504630616249415721747572747268164252614846259506227959567264621716277766047600087795691343290257528410149581393644593276147151484598963176122336748964

5170000031584652686477402727075266224074274822183017232967775412653852766408917866434479108382286072700455013182845777597702618367330844619111473912795919

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 0.620717, 1.430427, -1.582421 ], [ 0.383389, 0.499141, -2.090134 ], [ 1.462844, 1.908108, -2.076306 ], [ -0.236234, 2.098604, -1.621332 ], [ 0.989137, 1.156294, -0.116567 ], [ -0.15268, 0.542886, 0.563023 ], [ -1.060331, 0.107826, 1.217605 ], [ -2.265921, -0.465833, 1.805151 ], [ -3.345525, -0.627828, 0.850543 ], [ -3.047482, -1.514168, -0.276387 ], [ -3.72302, -2.376672, -0.219113 ], [ -3.318908, -0.704636, -1.545856 ], [ -3.658441, -1.325103, -2.372921 ], [ -2.415643, -0.173211, -1.850435 ], [ -4.370743, 0.292476, -1.069855 ], [ -4.449985, 1.170624, -1.707703 ], [ -5.345469, -0.192296, -1.008295 ], [ -3.864733, 0.632204, 0.327278 ], [ -4.655113, 1.002054, 0.986765 ], [ -3.075883, 1.397209, 0.263457 ], [ -2.01829, -1.881351, -0.240847 ], [ -2.621592, 0.183405, 2.612357 ], [ -2.033099, -1.44769, 2.231814 ], [ 2.186595, 0.213979, -0.074045 ], [ 3.470876, 0.726179, 0.040579 ], [ 4.563644, -0.122435, 0.046838 ], [ 4.381711, -1.489633, -0.065556 ], [ 3.102067, -2.005167, -0.187017 ], [ 2.008865, -1.158279, -0.191972 ], [ 1.010106, -1.561032, -0.282558 ], [ 2.954797, -3.071536, -0.277544 ], [ 5.234404, -2.152587, -0.060371 ], [ 5.559468, 0.286503, 0.137449 ], [ 3.608884, 1.794962, 0.119873 ], [ 1.28667, 2.417378, 0.468891 ], [ 1.442618, 2.290787, 1.410959 ] ]

[ false, false, false ]

C15H19NO

A19B15CD

[ "C", "H", "N", "O" ]

[ 0.4166666666666667, 0.5277777777777778, 0.027777777777777776, 0.027777777777777776 ]

[ 6, 1, 1, 1, 6, 6, 6, 6, 7, 6, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 8, 1 ]

36

4

0

[ 0, 0, 0 ]

[ "OMol25_train_data0023_444214" ]

null

data/MD/2034/MD_9502889836422303384322034.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C15H19N1O1", "data_id": "geom_orca6", "homo_energy": [-8.481163161916708], "homo_lumo_gap": [9.299736076301723], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [62.000026674752, 62.000026674752, 124.000053349503], "lowdin_charges": [0.006416, 0.089478, 0.092772, 0.089455, -0.533129, 0.045466, 0.018494, -0.200886, -0.167798, -0.185463, 0.112997, -0.168996, 0.106337, 0.099464, -0.172799, 0.107676, 0.11089, -0.197979, 0.11581, 0.114363, 0.107521, 0.125827, 0.125629, -0.166117, -0.027306, -0.080679, -0.093969, -0.078881, -0.0317, 0.109387, 0.102072, 0.099861, 0.102033, 0.114932, -0.001246, 0.11007], "mulliken_charges": [-1.572864, 0.322227, 0.425578, 0.368207, 1.438094, -0.632494, 0.411384, -0.929079, -0.072579, -0.480037, 0.32494, -0.298739, 0.375689, 0.011892, -0.676929, 0.354746, 0.299648, -0.566317, 0.275904, 0.297247, 0.175932, 0.378572, 0.31985, 0.009099, -0.415362, -0.656985, -0.373263, -0.793282, -0.128216, 0.390477, 0.394581, 0.380809, 0.383565, 0.465257, -0.632413, 0.42486], "n_basis": 803, "n_scf_steps": 13, "nbo_charges": [-0.59353, 0.21578, 0.2213, 0.22072, 0.14357, -0.05821, -0.00478, -0.28926, -0.42917, -0.22381, 0.18682, -0.41268, 0.21338, 0.20163, -0.40851, 0.21452, 0.20117, -0.22438, 0.19692, 0.17787, 0.19356, 0.22475, 0.22324, 0.05174, -0.2459, -0.20311, -0.21994, -0.19294, -0.24344, 0.22031, 0.21121, 0.21261, 0.21271, 0.22853, -0.69826, 0.47556], "nl_energy": 12.49427321444902, "num_atoms": 36, "num_ecp_electrons": 0, "num_electrons": 124, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "geom_orca6/geom_101678811_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "9502889836422303384322034620292920908278137212201329736535828977347499559340522225859005011534856594145516426947891176653243980148401875248030519533115683", "id": "MD_9502889836422303384322034"}

PO_1000829039745060871968272

10008290397450608719682721638188382356370191206067887632166332534916532376596007166359710239308163204330468803246513190126498484808245423476212631947529092

2025-06-19T04:21:59

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-87,912.70011

[ [ -1.3586593042196928, 1.2254925026726828, 0.15170682214821454 ], [ -0.01857565609369814, 0.007488595630386697, 0.0026662341786414215 ], [ 0.06738913314274579, -0.10058331157926123, -0.13844044305954142 ], [ 0.06353201531235592, 0.038298641348319076, 0.07561902929230886 ], [ -0.07082135043276702, -0.002403673104077427, -0.046944336332375776 ], [ 0.0502468671691948, -0.10453828560332426, 0.03472239084837742 ], [ -0.022491806457107872, -0.011122798799939326, -0.004741937338815763 ], [ -0.026652571593667025, 0.03797447663738069, -0.004591476370509016 ], [ 0.0032637585982328065, 0.044733290291619286, 0.2555103378348829 ], [ -0.12165617751707437, -0.21291229745712875, 0.37221780988137065 ], [ -0.0556875789777031, -0.07680276527673172, -0.14036285703771906 ], [ 0.03402906711779647, -0.008156259749489497, -0.016399268526160634 ], [ -0.026810745872037342, 0.0948180236832778, 0.035259751449472944 ], [ 0.01017750694061502, 0.0015531006923337868, -0.15947664506351908 ], [ -0.04407591058593458, -0.01287356591816892, 0.1474065489436389 ], [ -0.18603717115709412, 0.5448892545161729, -0.4845628908662375 ], [ 0.11466442189891589, -0.11620312441246436, 0.0869723017969477 ], [ 0.8238130879386935, -1.0632626687150724, -0.337049692555453 ], [ 0.1010738266772373, -0.2998253096107211, 0.2364939432041523 ], [ 0.37142061357526696, -0.6956099556837932, 0.09153025097971373 ], [ 0.09841139773156059, 0.1358314930636388, 0.22437715584735396 ], [ -0.030959683933165682, 0.011315682973595718, 0.024942376486371817 ], [ 0.0016448890820902947, 0.0036743123818832038, 0.025951380286821226 ], [ 0.005359773474907888, 0.008455381913754825, 0.008253241768022142 ], [ -0.021654706626941935, -0.005761379818884541, 0.006047132245706343 ], [ 0.005624957074893497, 0.0035041567618808037, -0.006507102635830693 ], [ 0.005778451945158581, 0.008622349365597613, 0.0019312585737171816 ], [ -0.007215801564471697, 0.004141584705534401, 0.003577793161954372 ], [ -0.007095576771614152, -0.0027585882111359245, 0.007113728761297092 ], [ 0.003713084620469426, 0.0019648371835272655, -0.00738734558028554 ], [ 0.007519808825110618, 0.004526787410109192, -0.00777249686279324 ], [ 0.008114813563414569, 0.004130271850774496, -0.0014430574687601583 ], [ -0.0018906351407157018, -0.005710780504867509, -0.0005472850600439854 ], [ -0.008833128418601493, 0.0007111157657942568, -0.003757513286435601 ], [ 0.008071516182924385, 0.00757246502181127, -0.0012141778481404289 ], [ 0.006749249149759765, 0.0050795232092647686, -0.013842306240086484 ], [ -0.04536002244531806, 0.04983240530844552, -0.03090723342473339 ], [ 0.1151737574734471, 0.14649833239468682, -0.1187643033080399 ], [ 0.03779485935703364, -0.00035496652912558787, 0.14413394574986654 ], [ -0.00308871788185681, 0.09182932172191198, -0.021884820377171838 ], [ -0.014381723723865626, -0.019025702024874025, 0.03278336754252958 ], [ 0.15125343378267775, -0.08447483484249725, 0.34138776097934015 ], [ -0.14206991539892175, 0.12008009116075112, -0.3889762101240912 ], [ -0.018157131889648716, -0.04124394308506053, 0.0861226549824117 ], [ -0.012203073585376142, 0.10525022412219197, -0.06473426324093137 ], [ 0.007518471851366267, -0.10863009374791509, 0.13620348029697132 ], [ 0.2674456567169189, 0.01236983534895057, 0.00649198454810609 ], [ -0.1083306630512472, 0.07799652856423722, -0.09412135751833596 ], [ -0.06461552968801944, 0.05871047661368411, 0.08214438676195668 ], [ 0.1467983287340927, -0.06969088770984988, -0.13461577255348567 ], [ -0.03416656972519642, 0.07722967127771688, 0.18049032420211106 ], [ -0.029560952286237514, 0.13858514475633404, -0.05742117112552448 ], [ -0.01933942805619305, -0.16564914430879202, -0.146872942153441 ], [ -0.005976786857926566, -0.02864615371269787, -0.04731930604559956 ], [ -0.003966081190554591, -0.020953926696632867, 0.006680395001925611 ], [ -0.009707612091542209, 0.1177796221453243, 0.01771464500233513 ], [ 0.007404212018291217, -0.19409655173218515, -0.05079271241136025 ], [ -0.0003900363788812957, 0.11454491701499761, 0.04940771045634525 ], [ -0.0022855566159705933, -0.015155111612906454, 0.003213107862148683 ], [ 0.01403652738748723, 0.008020299804102267, 0.0010697332616832688 ], [ 0.008613607614192232, -0.003688093495863453, -0.018569022647043465 ], [ 0.01913965332554653, -0.001871814664160586, -0.012688292210441916 ], [ -0.02377108464218485, 0.010111481006470842, 0.0066836345921523115 ], [ 0.018756353237454088, -0.010929657515947482, 0.018485461788021434 ], [ -0.026356534753427127, -0.02173831890803106, -0.021553250888572417 ], [ 0.0010009305359162059, 0.004176911665625562, 0.005060497044441291 ], [ -0.006678440963376174, -0.015952976405882353, -0.01576569723753882 ], [ 0.009323540672443406, 0.0019100726820759036, -0.005907829865958231 ], [ -0.0005589578692735246, 0.004833057241700095, 0.003307158822857172 ], [ 0.001296144623082655, -0.0013402647566462874, 0.002370145916334434 ], [ 0.004396175359699371, 0.0012281646503890396, 0.00284687990033028 ], [ 0.03224703538277586, 0.04244449408542199, -0.04163341382120384 ], [ 0.04876472892944588, -0.014730056806336543, 0.003933171067616684 ], [ -0.08491521342506012, 0.0027793113041733883, -0.003536501242080716 ], [ 0.006512913329411916, -0.04806826845277241, -0.10803884282050873 ], [ 0.011531244278839012, 0.06761503028347426, 0.0392038754173799 ], [ -0.04503493213717204, 0.12459217185967245, -0.14424794847260614 ], [ 0.13300286799712563, -0.007749665465005067, 0.0029579001431786277 ], [ 0.013243239158482386, 0.017307947873716516, -0.09737683716376722 ], [ -0.1057118400184632, -0.03400628714207539, -0.05410712174567718 ], [ -0.03137070051541989, 0.012040425587168953, 0.010899935561169182 ], [ 0.004374012448783374, 0.007815948509484695, 0.0003172227318811751 ], [ -0.007233387911416641, -0.010304056647724692, 0.009644877169691821 ], [ 0.02071537972740013, 0.03665210676008189, -0.00482189865314146 ], [ -0.00907044125822406, -0.015359102953054394, 0.0011529341662356667 ], [ 0.005664654910687348, 0.06758330286807944, 0.037188747452238144 ], [ -0.002868528590575372, -0.005618169362037553, 0.005904281743328988 ], [ -0.021002212017630827, -0.011018771958215283, 0.0050985493740882465 ], [ -0.0013273578178065767, -0.0068802211546392196, 0.01669504825606508 ], [ -0.02506558375912061, 0.0022056981457790766, -0.029556684254669008 ], [ 0.02155469070645095, -0.00490422538255332, -0.00473946907959542 ], [ 0.009952021176423263, -0.016345481043983992, 0.007518831805835897 ], [ 0.019213032615284644, 0.0025842159816321045, -0.01933767970591197 ], [ -0.0004253633389724559, -0.005464417381437016, 0.011978770528727466 ], [ -0.01633987603867113, 0.010153389991149585, 0.03322235772928101 ], [ 0.008447102960953254, -0.006339980917786629, 0.00878684855822006 ], [ -0.005872142951397437, -0.017689602455662062, 0.00048521862506577544 ], [ 0.0005475421703794379, -0.0030929344913582296, -0.0005538156625644766 ] ]

null

1.835974

0.133051

null

CO_7920936425566981263078508

79209364255669812630785089107963572179640763394110489021882528430373644064925133717277972696157936034356538218767014266191207295979509259719395059230321

11264400164380905582428188412632269859122921450053920404281938356026146044096041297370917241188715680826300392827697665999952430306126930919465719730167992

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 0.0071, -0.102468, -0.052386 ], [ -0.868123, -3.197631, 3.609402 ], [ 0.011822, -2.084826, 3.163306 ], [ -0.324837, -0.863735, 3.397004 ], [ -1.491302, -0.557619, 3.924917 ], [ -2.740973, -0.00899, 3.042745 ], [ -3.745342, -0.823955, 3.457353 ], [ -2.865525, 1.308199, 3.339755 ], [ -2.475259, -0.10959, 1.579221 ], [ -1.864923, -1.258208, 1.116106 ], [ -2.478432, -2.354072, 0.895837 ], [ -3.899896, -2.678039, 1.175369 ], [ -1.549228, -3.358154, 0.236267 ], [ -0.470934, -2.797432, -0.14423 ], [ 0.5156, -3.548284, -0.718158 ], [ 1.674702, -2.702278, -0.856182 ], [ 2.608354, -3.149419, -1.688214 ], [ 1.064666, -1.334168, -1.618771 ], [ 2.258631, -2.127785, 0.360753 ], [ 1.348957, -1.708373, 1.320297 ], [ 1.211835, -2.452322, 2.342422 ], [ 1.968504, -3.707963, 2.605133 ], [ -1.915072, -4.791233, 0.072927 ], [ -1.887628, -2.861137, 3.773449 ], [ -0.476835, -3.571673, 4.561746 ], [ -0.835439, -4.0227, 2.898859 ], [ -4.478302, -1.774795, 1.344743 ], [ -3.970216, -3.293138, 2.076052 ], [ -4.318625, -3.24911, 0.348031 ], [ 3.009578, -3.575434, 2.318384 ], [ 1.564784, -4.515814, 1.987719 ], [ 1.903201, -4.001007, 3.650533 ], [ -2.691189, -4.887775, -0.689576 ], [ -2.321791, -5.20032, 0.998951 ], [ -1.053319, -5.374341, -0.239942 ], [ 3.811518, 1.653923, -2.355983 ], [ 3.130249, 0.790465, -1.50594 ], [ 2.228597, 1.24999, -0.643165 ], [ 2.021015, 2.575145, -0.595302 ], [ 2.668446, 3.410925, -1.497362 ], [ 3.54929, 2.95345, -2.379626 ], [ 1.178896, 3.079201, 0.531368 ], [ 1.197408, 4.415404, 0.913405 ], [ 0.503313, 4.832826, 2.048084 ], [ -0.017928, 3.841354, 2.867037 ], [ 0.135602, 2.496886, 2.50616 ], [ 0.599342, 2.138597, 1.285555 ], [ 0.051112, 1.489721, 3.520851 ], [ -0.17492, 1.777502, 4.927783 ], [ 0.578658, 1.276671, 5.835633 ], [ 1.672977, 0.521414, 5.377822 ], [ 1.735991, -0.026182, 4.167128 ], [ 0.631791, 0.213782, 3.250921 ], [ 0.416438, 6.264299, 2.406798 ], [ 0.245385, 7.22707, 1.418699 ], [ 0.161433, 8.558645, 1.794794 ], [ 0.244929, 8.975035, 3.055606 ], [ 0.410691, 8.046262, 3.993789 ], [ 0.497108, 6.687974, 3.727271 ], [ 4.564097, 1.281677, -3.039902 ], [ 3.300325, -0.278036, -1.522663 ], [ 2.467674, 4.474393, -1.52344 ], [ 1.753163, 5.142089, 0.338336 ], [ -0.483233, 4.103728, 3.806471 ], [ -1.002383, 2.411569, 5.232789 ], [ 2.482138, 0.398224, 6.084539 ], [ 2.55572, -0.627096, 3.802208 ], [ 0.141698, 6.9541, 0.376423 ], [ 0.016665, 9.32739, 1.044959 ], [ 0.482107, 8.405079, 5.013657 ], [ 0.656025, 5.991248, 4.540002 ], [ -0.218686, -1.042981, -4.426037 ], [ 0.30705, 0.278671, -4.676041 ], [ 1.701458, 0.404955, -5.043453 ], [ -0.490129, 1.396215, -4.501874 ], [ -0.403201, 2.025504, -2.968576 ], [ -1.005182, 1.215932, -2.002276 ], [ -2.400028, 1.138803, -2.030314 ], [ -2.972228, -0.115447, -1.81306 ], [ -2.109593, -1.158967, -1.641046 ], [ -4.327856, -0.347389, -1.815803 ], [ -4.769531, -1.594563, -1.625183 ], [ -5.21016, 0.692792, -2.025474 ], [ -4.678584, 1.95149, -2.232528 ], [ -5.484413, 2.988031, -2.421732 ], [ -3.310985, 2.178725, -2.236796 ], [ -2.872156, 3.432843, -2.40174 ], [ -0.643068, -1.459199, -5.345231 ], [ -1.00252, -0.983269, -3.673154 ], [ 0.573526, -1.698554, -4.069348 ], [ 1.989726, 1.453949, -5.047539 ], [ 1.869022, -0.010204, -6.040723 ], [ 2.319001, -0.149789, -4.333773 ], [ -1.546351, 1.172728, -4.657847 ], [ -0.161611, 2.215719, -5.140813 ], [ -0.864216, 3.002274, -3.130533 ], [ 0.662869, 2.150823, -2.781083 ], [ -6.279336, 0.534772, -2.025252 ] ]

[ false, false, false ]

C36H35B2F8LaN12O4

B2C36F8H35LaN12O4

A36B35C12D8E4F2G

[ "B", "C", "F", "H", "La", "N", "O" ]

[ 0.02040816326530612, 0.3673469387755102, 0.08163265306122448, 0.35714285714285715, 0.01020408163265306, 0.12244897959183673, 0.04081632653061224 ]

[ 57, 6, 6, 7, 8, 5, 9, 9, 8, 7, 6, 6, 6, 7, 8, 5, 9, 9, 8, 7, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 7, 6, 6, 7, 6, 6, 6, 6, 6, 7, 6, 6, 7, 6, 6, 7, 6, 6, 6, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 7, 6, 6, 6, 7, 6, 6, 9, 6, 9, 6, 6, 9, 6, 9, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

98

7

0

[ 0, 0, 0 ]

[ "OMol25_train_data0034_965440" ]

null

data/MD/0424/MD_1029675235495640836690424.json

null

{"basis_set": "def2-TZVPD", "charge": 2, "composition": "B2C36F8H35La1N12O4", "data_id": "metal_complexes", "homo_energy": [-13.17246053528967, -13.323402093566836], "homo_lumo_gap": [5.792106783602714, 5.861604663508948], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [229.000044623144, 229.000039608233, 458.000084231378], "lowdin_charges": [2.21622, 0.061393, -0.131223, -0.036768, 0.098222, -1.033322, 0.209993, 0.214057, 0.018493, -0.118143, -0.232788, 0.029919, -0.236648, -0.011928, 0.116157, -0.98924, 0.261548, -0.257063, 0.051906, -0.056168, -0.24093, 0.043865, 0.026996, 0.101422, 0.130208, 0.099474, 0.09784, 0.113975, 0.096566, 0.110532, 0.116047, 0.103684, 0.109036, 0.098357, 0.093957, -0.082579, -0.078526, 0.018981, -0.214271, -0.055269, 0.128577, -0.189411, 0.076119, -0.106546, 0.0982, -0.177725, 0.039305, -0.099716, -0.075069, 0.127379, -0.072263, -0.030267, 0.018755, -0.17841, -0.009042, -0.112535, 0.089351, -0.109803, -0.003729, 0.126952, 0.115748, 0.126277, 0.12413, 0.131556, 0.140412, 0.123751, 0.118246, 0.115638, 0.116912, 0.118006, 0.116478, -0.003558, -0.183536, -0.010355, -0.095734, -0.169386, -0.122156, -0.196111, -0.161397, 0.015296, -0.200382, 0.111053, 0.111568, -0.194729, 0.136738, -0.135758, 0.108957, 0.120319, 0.077109, 0.096326, 0.098718, 0.115367, 0.090275, 0.139627, 0.140809, 0.121403, 0.084826, 0.153453], "lowdin_spins": [-0.002609, 0.0008, -0.001891, 0.041512, 0.010341, 0.0022, 0.000361, 0.008048, 0.000696, -1.7e-05, -2.1e-05, -1.7e-05, -9e-06, -0.000241, -6.1e-05, -4.4e-05, -2.8e-05, -0.001108, -0.00023, -0.001029, 0.000211, 3.1e-05, -6e-06, 8.2e-05, -0.000264, 6.9e-05, 3e-06, -9e-06, -4e-06, 1.2e-05, 3.6e-05, 7e-06, 0.0, 4e-06, -0.0, -0.001362, 0.001234, -0.001552, 1.1e-05, -0.0019, 0.001016, 0.01396, 0.094991, 0.004331, 0.114468, 0.005351, 0.079678, 0.397799, 0.011532, 0.110254, 0.011024, 0.039505, 0.050668, -0.00186, -0.002894, 0.000482, -0.002661, 0.000536, -0.002494, -0.000123, 7.2e-05, -0.000244, 0.004435, 0.004054, 0.002088, -0.000609, 0.00397, 0.000104, 6e-05, 7e-05, 0.000117, -0.041209, -0.339501, -0.031443, -0.099712, -0.111361, -0.186243, -0.007267, -0.022031, -0.006283, 0.002417, 0.002975, -0.0289, 0.003129, 0.003426, -0.024202, -0.007092, -0.021076, -0.007734, -0.003267, -0.000886, -0.015519, -0.009272, -0.008521, -0.014215, -0.017373, -0.000333, -0.001439], "mulliken_charges": [2.449541, -1.93404, 0.740981, 1.145933, -0.682324, 0.039719, -0.295733, -0.214896, -0.073336, 1.812883, -0.049391, -2.005213, -0.277976, 1.281154, -0.815537, 1.007394, -0.218928, -0.721304, -0.741766, 0.508212, 0.166538, -1.763952, -1.88292, 0.292994, 0.53485, 0.375012, 0.398058, 0.338637, 0.55828, 0.424463, 0.307925, 0.490157, 0.392622, 0.403107, 0.460533, -0.81324, -0.079593, 0.098381, -0.004305, -0.275375, -0.51994, 0.539347, -1.098811, 0.314507, -1.041096, 0.205119, 0.659103, -0.055934, -0.599883, -0.613681, -0.780823, -0.505377, 0.296093, 0.384151, -0.564253, -0.415226, -0.569826, -0.446955, -0.551567, 0.488376, 0.427253, 0.459838, 0.759611, 0.615975, 0.594911, 0.523833, 0.602763, 0.471587, 0.38101, 0.395199, 0.504797, -0.484012, 0.302296, -0.832672, -1.166513, -0.089127, 0.222269, -0.001132, 0.120834, -0.415582, 0.328226, -0.300478, -0.699788, 0.170794, -0.296491, 0.156803, -0.312819, 0.366323, -0.120926, 0.261768, 0.366159, 0.372105, 0.212199, 0.431365, 0.590384, 0.510464, -0.485781, 0.555686], "mulliken_spins": [0.017021, 0.001787, 0.006339, 0.03362, 0.001598, 0.031089, 0.000489, 0.00164, -0.005295, -0.004046, 0.0026, 0.000997, 0.000927, -0.001117, 0.000743, -0.000676, 9.3e-05, -0.014778, -0.000374, -0.003923, -0.005837, 0.000334, -1.4e-05, -0.000261, -0.000734, 0.00069, 0.000173, -0.000351, 5e-05, -0.000118, 0.000196, -5e-05, -1.3e-05, -9.1e-05, 0.00017, 0.001689, -0.000159, 0.004464, -0.005999, -0.006953, 0.001968, 0.049691, 0.088512, -0.018239, 0.120652, -0.018284, 0.105195, 0.430677, -0.030974, 0.154638, -0.032541, 0.062434, 0.037024, -0.009975, -0.002553, 0.001314, -0.003464, 0.001702, 0.000538, 5.7e-05, -0.001534, -3.8e-05, 0.003962, 0.014673, 0.001715, -0.003048, 0.004827, 0.0005, -4.3e-05, -0.000136, -0.001001, 0.021816, -0.424943, 0.019805, -0.097034, -0.093042, -0.242124, -0.010777, -0.002535, -0.003376, 0.016451, 0.001269, -0.046333, 0.017359, 0.001679, -0.033099, -0.00325, -0.029511, -0.027028, -0.006681, -0.006195, -0.020992, -0.017624, 0.003053, -0.020945, -0.022936, 0.014642, -0.001819], "n_basis": 2688, "n_scf_steps": 38, "nl_energy": 45.187970687804075, "num_atoms": 98, "num_ecp_electrons": 46, "num_electrons": 458, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 1.044281, "s_squared_dev": 1.044281, "source": "omol/metal_organics/outputs_ln_082524/27821_5_2_1/step4/orca.tar.zst", "spin": 1, "unrestricted": true, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "10296752354956408366904247839290837036217780968664865816142566104664011108152203421554380376106401806270127782921995083840595604055094391708071303082295992", "id": "MD_1029675235495640836690424"}

PO_1000872136458745193773319

10008721364587451937733197046855514593549695143615531935733520309949472129032090388636824967929477401122041898519946601643660907562877244230911603322548392

2025-06-19T02:05:05

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-41,545.347198

[ [ -0.12159441961449868, -1.0125887412786914, -0.9656913018715019 ], [ -0.8258413285309433, 0.6491087747256034, 2.3395355425030138 ], [ -1.0189080505255075, -3.026734493516951, -0.2148000529620874 ], [ 1.61363670375125, 2.601423862163263, -0.42907560083985186 ], [ -0.7484268463441032, 2.1956435375788077, -0.7179157685242349 ], [ -1.3364790126450192, -2.8654883637027817, -1.1213353574306333 ], [ 1.0131117037010013, 0.9632147122762901, 2.1075648385863412 ], [ 0.788587172209366, 0.8153289610894351, 0.11170179092556495 ], [ 0.18990945849727567, 0.037613442304338426, -0.15759428887560492 ], [ 0.43645291911705475, 0.6622439761211285, -1.9475758754683998 ], [ -0.3350702000828049, 0.07582790572883039, -0.186575303089196 ], [ -0.6005652635287807, 0.06101583072548453, -0.0040614177029403425 ], [ -1.0152113695444398, -1.5711634133082575, 0.1931579447415826 ], [ 1.293492221440061, 1.4862652720094713, 1.3536605650778275 ], [ -0.49192072018001315, -0.11282628868869958, 0.08688071909545957 ], [ 0.610810647597955, 0.5871811793285374, -0.520254330568935 ], [ -0.8039518801677333, -0.5378493164211506, -0.9555191428258644 ], [ -0.7079700722620638, 1.8500568048670603, -0.8203095482416178 ], [ 1.70596605365355, -1.3035625133707924, 1.8031414191584565 ], [ -1.1798083155164263, 0.09793615498751036, -0.5074461220980382 ], [ -0.6794190493734833, 0.2181172390880272, 0.7550402898146771 ], [ 1.734533994402203, 0.4513605877431218, 0.04571925700601216 ], [ 0.10500458090770073, -0.849931127144955, -1.3443150157606691 ], [ -3.416104493830822, 1.0087810400547752, -1.4917926300010271 ], [ 3.1321867035186743, -1.5932916143289684, 1.9990305955714833 ], [ 0.36057055741917554, 0.07234426637171869, 1.7057493610628305 ], [ 4.615760390270429, 2.7020714513263875, 2.4014703884115396 ], [ -5.364756376053089, -2.8869844332527497, -3.9179706017406026 ], [ -1.2514306674882618, 1.1507945454460986, 1.8078697810715607 ], [ -0.499026889897448, -0.7491015552863974, -0.6692444734906925 ], [ 1.6896602190232926, -0.7746743663152985, -1.3396098966218901 ], [ 0.6931209733704127, 0.06336967584655127, -0.29583228325701116 ], [ 5.170024041883398, 2.9791393595034785, -0.31015291756517327 ], [ -5.236532520705152, -4.255264394848535, 1.1291714633904173 ], [ -1.6024654139420444, 0.8983487571215402, 0.7127587522598647 ], [ -0.8539052301779757, 0.058944447018945786, -1.5113202114007043 ], [ 2.0425859605722607, -0.8107694692446562, 0.9909787204280508 ], [ -0.8199839437128008, 0.3469238093002342, 1.4325834621806997 ], [ -0.6597227521716823, -1.7967897654314406, 0.9144159419384303 ], [ 1.288105091425461, 1.5221941273959256, -2.354654041604152 ], [ 3.730221384281798, -0.397050245988303, 1.5806939278007401 ], [ 1.1448838873664504, 0.21886635576140132, 0.643404884777726 ], [ -4.484048678955878, 1.6162898253027835, -1.3350509189977824 ], [ -0.19853247634974547, -0.9363670453600819, -0.8276218176039511 ], [ -0.34994588418314176, 1.8462365566587744, 0.9940170446841589 ], [ 1.2972039690867863, -1.53570049327171, -1.1686009788381904 ], [ 0.9630705762222356, 0.6968065471849888, 0.03569015415102027 ], [ 0.457528664690625, -0.5625929466182178, 0.9831248738551205 ], [ -1.4748060700466261, -0.35471841765187634, -1.0130419239559596 ] ]

null

7.243327

2.37544

null

CO_1228715817276133965664431

12287158172761339656644315100409217214658584364176837321071519298202053744412035269725329303857971765684551495520577728676312361263200884978307404231027652

239957422199498946802673755893678089137762989676913139339898670613594838741571716699018634590749570240447415237698243593588565919587646472140039171110849

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -0.866712, -2.309133, -0.50939 ], [ -1.646041, -1.101894, -0.815803 ], [ -1.569339, 0.080452, 0.125436 ], [ -0.351859, 0.577806, 0.368474 ], [ 0.037464, -2.578553, -1.780784 ], [ 1.277357, -3.427039, -1.854417 ], [ 2.556898, -3.679471, -0.691821 ], [ -1.58473, -3.183243, -0.410704 ], [ -0.320696, -2.219772, 0.431097 ], [ -1.342941, -0.766848, -1.676166 ], [ -1.96391, -0.330784, 1.079447 ], [ -2.204137, 0.846625, -0.307947 ], [ 0.417007, -1.515173, -2.088819 ], [ -0.675285, -3.045009, -2.604988 ], [ 1.763869, -3.203686, -2.819023 ], [ 0.814735, -4.458538, -1.921834 ], [ 1.919505, 2.935395, -0.554005 ], [ 2.978395, 2.519952, 0.421987 ], [ 2.587901, 3.341324, -0.025784 ], [ 1.509634, 0.402201, 3.183404 ], [ 0.508545, 0.638803, 1.980953 ], [ 0.549594, 0.411984, 2.946132 ], [ -0.837814, 1.274842, -3.518394 ], [ -1.762879, 0.943019, -4.567869 ], [ -0.951411, 0.658076, -4.295706 ], [ -1.462914, 0.384128, 3.166431 ], [ -1.089143, 0.871422, 4.546609 ], [ -1.734582, 0.465089, 4.11677 ], [ 1.291967, -3.007972, 1.88247 ], [ 1.228967, -1.808278, 2.957759 ], [ 0.724791, -2.590545, 2.644517 ], [ -0.52496, 1.757438, -0.055745 ], [ -0.005753, 3.361661, -0.645399 ], [ -0.759843, 2.919173, -0.597797 ], [ -3.372484, 0.59152, 2.850922 ], [ -3.486865, 0.331318, 1.552113 ], [ -4.086749, 0.759624, 2.176777 ], [ -1.207491, 3.477949, 0.948907 ], [ -1.847768, 3.161931, 2.389016 ], [ -1.53448, 3.849286, 1.856076 ], [ 0.118634, 2.765154, -3.196385 ], [ -1.314403, 2.951248, -2.589759 ], [ -0.749659, 2.912059, -3.37967 ], [ 1.368613, -0.293044, 1.205089 ], [ 2.336443, -1.433868, 0.516445 ], [ 2.282867, -0.53335, 1.043917 ], [ 1.059919, 0.517793, -1.765423 ], [ 2.125618, 0.852497, -0.797202 ], [ 1.88613, 1.063442, -1.690994 ] ]

[ false, false, false ]

C4H31NO12S

A31B12C4DE

[ "C", "H", "N", "O", "S" ]

[ 0.08163265306122448, 0.6326530612244898, 0.02040816326530612, 0.24489795918367346, 0.02040816326530612 ]

[ 6, 7, 6, 8, 6, 6, 16, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8 ]

49

5

0

[ 0, 0, 0 ]

[ "OMol25_train_data0000_457588" ]

null

data/MD/3567/MD_4243833020394820823453567.json

null

{"basis_set": "def2-TZVPD", "charge": -2, "composition": "C4H31N1O12S1", "data_id": "biomolecules", "homo_energy": [-1.121598909152369], "homo_lumo_gap": [6.058723943869464], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [87.999917866095, 87.999917866095, 175.999835732189], "lowdin_charges": [-0.217803, -0.045662, -0.365495, -0.21446, -0.264593, -0.869285, 0.249996, 0.108355, 0.076191, 0.026631, 0.098439, 0.114228, 0.104425, 0.132849, 0.033967, 0.028817, -0.037054, 0.074281, -0.078615, 0.073504, 0.021343, -0.102403, 0.002219, -0.037205, -0.071618, 0.038755, -0.053184, -0.028254, 0.02769, 0.001873, -0.150116, 0.088509, -0.097605, -0.207882, 0.013635, -0.018604, -0.090038, 0.018059, -0.041891, -0.114042, -0.011751, 0.051003, -0.030218, -0.045496, 0.002025, -0.149681, 0.040435, -0.017319, -0.066956], "mulliken_charges": [-0.011113, -0.354425, -0.975051, 0.457113, 0.211179, -0.764183, -0.585765, 0.270475, -0.057657, 0.276433, -0.131902, 0.618946, -0.320655, 0.196305, 0.237766, 0.176621, 0.319953, 0.349382, -0.674744, 0.337986, 0.296993, -0.760652, 0.358018, 0.274407, -0.64098, 0.424073, 0.258086, -0.677306, 0.305768, 0.318062, -0.674453, 0.280201, 0.165687, -1.036236, 0.359152, 0.487509, -0.706912, 0.50645, 0.298547, -0.691159, 0.300632, 0.385971, -0.727982, 0.155458, 0.14412, -0.737292, 0.144356, 0.354498, -0.741678], "n_basis": 990, "n_scf_steps": 13, "nbo_charges": [-0.24037, -0.66815, 0.11649, -0.8965, -0.38673, -0.55835, -0.66779, 0.1611, 0.21515, 0.34762, 0.08701, 0.15582, 0.16458, 0.18752, 0.18605, 0.15706, 0.47923, 0.46933, -0.95399, 0.47767, 0.4992, -0.99878, 0.47573, 0.44401, -0.9651, 0.49394, 0.46799, -0.9584, 0.49932, 0.47548, -0.9909, 0.51079, 0.43608, -1.12258, 0.47497, 0.46403, -0.95392, 0.50976, 0.45742, -1.02075, 0.48064, 0.51931, -0.96392, 0.47653, 0.5147, -1.0546, 0.4846, 0.48566, -0.97393], "nl_energy": 18.6843824662324, "num_atoms": 49, "num_ecp_electrons": 0, "num_electrons": 176, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/solvated_protein/outputs_240923/spf_2253382_-2_1/step0/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "4243833020394820823453567041450114998179949929194887759902578354165889720194669882295879272539584567909243063162807116342643585832747615664008120672129761", "id": "MD_4243833020394820823453567"}

PO_1000875221892363353441261

10008752218923633534412610044704546682841861091717298852979259425505705643499299898782921734971291994742887313421831223594446466094319594239238058708967781

2025-06-19T04:22:07

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-7,798.656036

[ [ 0.025060904351015375, 0.011675174644625268, 0.07110252629561775 ], [ 0.15338189598368693, -0.13241243982279272, 0.05498283954822807 ], [ 0.17663901706530244, -0.18198079281672866, -0.031025452756974405 ], [ -0.00605751950325862, 0.5315058388028019, -0.30900229739195667 ], [ -0.13195905145725595, -0.3279198073876723, 0.26191001977256156 ], [ -0.1020915722290921, 0.08010622171075837, -0.05825924797496513 ], [ 0.06445838385099094, -0.16173998734650658, 0.008828551854630442 ], [ -0.017493632957980242, 0.04825261656329178, -0.10983280447509434 ], [ -0.11902326483790757, 0.007205311462785238, -0.01335297384965347 ], [ -0.07671467927580572, 0.08075552815190987, 0.14961183571288125 ], [ 0.06314280168654807, 0.10945109847108168, 0.07736342007421923 ], [ -0.0441633280999884, 0.0437506145895202, -0.13957789918358285 ], [ 0.014820096845811972, -0.10864932560100692, 0.037251533796155624 ] ]

null

0.614831

0.212123

null

CO_8164702768417364092213234

8164702768417364092213234161926129486141087604756377309575604311116305536595747724652311518916249707706861544916645579290115708304753726007971770097855094

5566918817611866166892631498312077583921110805604515463611530266240565439116927591970680421360618916455472998388901531876801749150489786084068480991024538

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 1.473121, 0.540798, 0.175837 ], [ 0.320636, -0.101463, -0.5802 ], [ -0.480696, -1.140113, 0.236519 ], [ -1.696466, -0.43375, 0.659768 ], [ -1.695533, 0.650155, 0.000689 ], [ -0.67072, 0.925213, -0.833827 ], [ 1.661604, 1.540073, -0.226163 ], [ 1.228258, 0.637518, 1.238292 ], [ 2.388502, -0.051717, 0.094849 ], [ 0.646974, -0.480537, -1.553193 ], [ -0.769033, -2.015127, -0.357431 ], [ 0.074842, -1.494104, 1.11116 ], [ -2.464114, 1.41452, 0.031285 ] ]

[ false, false, false ]

C4H7NO

A7B4CD

[ "C", "H", "N", "O" ]

[ 0.3076923076923077, 0.5384615384615384, 0.07692307692307693, 0.07692307692307693 ]

[ 6, 6, 6, 7, 6, 8, 1, 1, 1, 1, 1, 1, 1 ]

13

4

0

[ 0, 0, 0 ]

[ "OMol25_train_data0021_927403" ]

null

data/MD/0632/MD_1214094656439733972850632.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C4H7N1O1", "data_id": "trans1x", "homo_energy": [-9.575877221677004, -9.57585001029098], "homo_lumo_gap": [10.57956919518579, 10.579541983799764], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [23.000007602863, 23.000007602655, 46.000015205518], "lowdin_charges": [-0.042826, -0.332193, -0.168503, 0.066776, -0.235926, -0.036347, 0.082934, 0.085693, 0.08253, 0.140911, 0.113254, 0.11163, 0.132067], "lowdin_spins": [0.0, 2e-06, -5e-06, -9e-06, 1e-05, 1e-06, 0.0, -0.0, -0.0, 0.0, -1e-06, -0.0, 1e-06], "mulliken_charges": [-1.337419, 0.455649, -0.588351, -0.500126, 0.070764, -0.406451, 0.33574, 0.320966, 0.352582, 0.313253, 0.292858, 0.304566, 0.38597], "mulliken_spins": [1.1e-05, 8e-06, -1.2e-05, -1.6e-05, 1.7e-05, 2e-06, -2e-06, -2e-06, -3e-06, 0.0, -3e-06, -4e-06, 4e-06], "n_basis": 288, "n_scf_steps": 18, "nbo_charges": [-0.63338, 0.06358, -0.27906, -0.47084, 0.37603, -0.49607, 0.22588, 0.21168, 0.21623, 0.19218, 0.20264, 0.20377, 0.18735], "nbo_spins": [0.0, 0.0, 0.0, -1e-05, 2e-05, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nl_energy": 4.809690718664292, "num_atoms": 13, "num_ecp_electrons": 0, "num_electrons": 46, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "trans1x/t1x_rxn3379_1890_290_0_1/orca.tar.zst", "spin": 1, "unrestricted": true, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "12140946564397339728506320550264210564653156160010360033941235207041588111824394530620552675356903812604263479783228918294963024823522609154781745154545923", "id": "MD_1214094656439733972850632"}

PO_1000863511448098979384200

10008635114480989793842008523623087475051638836749211555024633168096848091436767763568947191432719546478431318505721005884557656729263148984740891057418183

2025-06-19T02:05:07

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-5,309.278126

[ [ 0.03884710911590615, 0.07332051431543146, -0.13854446990126545 ], [ -0.16851895845104461, 0.04590010841596938, 0.047832241164827094 ], [ -0.03230802195434517, -0.028175179000216155, 0.07616749705989592 ], [ 0.1600219760850136, 0.5694477138496472, -0.4788410031948785 ], [ -0.03264715048680689, 0.6202222228492575, 0.005237903175903449 ], [ -0.12367958443501767, -0.0791299737670456, -0.02425023546333395 ], [ 0.02069522227710066, 0.04023679047902638, 0.00608323053680386 ], [ 0.1358481538133761, -0.16527736276372781, -0.13044575144485024 ], [ 0.30688139423480976, -0.9721178261282017, 0.06634742490762684 ], [ 0.108049795720799, -0.008764017160431887, -0.025931325680655943 ], [ -0.012441054911870888, 0.19260186650806616, 0.0006084773198816575 ], [ 0.10017450614589189, 0.026088008719080635, 0.244793002033952 ], [ -0.5009232843096778, -0.31435291773892243, 0.3509430609081603 ] ]

null

1.021563

0.348973

null

CO_8609917394037045024860508

8609917394037045024860508048983061310535033472138701977789073867519317690649956699455085743898731999840767103736768632019584003242293392550089787468353665

8510751016546141911748489038479939715606803766636392911690261682007628063686756469355290940380504100316562093149054480384417065224214008995510528903314551

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -0.37492, 1.422839, -0.478533 ], [ -0.086486, -0.011749, -0.13788 ], [ -1.232634, -0.983203, -0.237253 ], [ 1.133507, -0.374458, 0.325034 ], [ 2.383798, -0.385957, 0.734623 ], [ 0.5409, 2.016151, -0.522863 ], [ -0.895855, 1.488493, -1.438607 ], [ -1.038183, 1.88334, 0.271241 ], [ 0.9728, -0.693312, 1.42948 ], [ -2.107084, -0.670131, 0.346826 ], [ -0.949407, -1.996482, 0.062667 ], [ -1.562861, -1.032189, -1.287883 ], [ 3.237769, -0.670111, 0.091451 ] ]

[ false, false, false ]

C5H8

A8B5

[ "C", "H" ]

[ 0.38461538461538464, 0.6153846153846154 ]

[ 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

13

2

0

[ 0, 0, 0 ]

[ "OMol25_train_data0032_483946" ]

null

data/MD/4799/MD_4752599399049969979334799.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C5H8", "data_id": "trans1x", "homo_energy": [-7.365741237391871, -7.354067552787419], "homo_lumo_gap": [7.655624132709456, 7.649637627784095], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [19.000001761369, 19.000001759795, 38.000003521164], "lowdin_charges": [-0.058948, -0.335329, -0.071595, -0.278901, 0.058107, 0.081106, 0.077476, 0.087628, 0.170445, 0.07786, 0.078565, 0.084247, 0.029338], "lowdin_spins": [-0.001207, -0.008406, -0.001061, 0.001452, 0.008621, 2e-06, -0.000334, -0.000389, 0.000478, -0.000319, 6e-06, -0.000354, 0.001512], "mulliken_charges": [-1.135657, 0.872125, -1.203815, -0.178576, -0.782252, 0.318812, 0.312772, 0.287739, 0.329171, 0.320928, 0.347478, 0.314077, 0.197197], "mulliken_spins": [0.000853, -0.013437, 0.000827, 0.002957, 0.009764, -3.3e-05, -0.000605, -0.000734, -0.000141, -0.00059, 7.7e-05, -0.000682, 0.001744], "n_basis": 257, "n_scf_steps": 32, "nbo_charges": [-0.63259, -0.00547, -0.63122, -0.37192, -0.29868, 0.22647, 0.21635, 0.21833, 0.42575, 0.2101, 0.22194, 0.22098, 0.19997], "nbo_spins": [0.00064, -0.01331, 0.00065, 0.00315, 0.01061, -2e-05, -0.00054, -0.00071, -0.0006, -0.00057, -1e-05, -0.00057, 0.00129], "nl_energy": 4.0107607441863165, "num_atoms": 13, "num_ecp_electrons": 0, "num_electrons": 38, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.000331, "s_squared_dev": 0.000331, "source": "trans1x/t1x_rxn0232_1394_55_0_1/orca.tar.zst", "spin": 1, "unrestricted": true, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "4752599399049969979334799247622359868349363238434697858301685047218141700097436447979076129881031553462869250680911339164362481000757917097445870270997080", "id": "MD_4752599399049969979334799"}

PO_1000874410195750465187359

10008744101957504651873598243763247361464983892356532798040217646599338285225180243792778005579656554844494631835419391828935627688762623413077726709788143

2025-06-19T04:22:52

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-9,910.175147

[ [ -0.6517990230095759, 0.7728607100090173, 0.48596342228551387 ], [ -1.3230156870393897, 0.3498299274218527, -0.1847893118550094 ], [ 0.43153686665907065, 0.6132764899811449, 0.6340952280633968 ], [ -0.5741565353772566, -0.1856858041726649, 0.8486159049349817 ], [ 0.09081980370079165, 0.38669091061845606, -0.26174444071653025 ], [ 0.7358662865483141, -0.42614372026262104, -0.6378905879912111 ], [ 0.279688479560156, -0.5128036844240612, -0.8755133484121337 ], [ 0.13961590009116273, 0.3205334388266615, 0.9212990941508938 ], [ -0.18315676406902084, -0.09957019401344458, -0.24728188150319838 ], [ 0.08059987355482699, -0.4377461841043804, -0.17053583476646744 ], [ 0.28773567310534665, -0.07738820551055683, 0.311738928380445 ], [ -0.26749548469992956, -0.7065268091050353, -0.5544721680950206 ], [ -0.44362794298232366, -0.3216047661724246, 0.6506199150111912 ], [ -0.5107010875227985, 0.8690042917377535, -1.5915416185417453 ], [ 0.05071007714954584, -1.2875400657522709, 1.19451739211939 ], [ -0.5809077385655659, -1.272133500231292, 1.0137749969444014 ], [ -0.528612010555218, 0.3969277072024264, 0.33094033960856717 ], [ -0.6553469399505507, -0.159112885360921, -0.36685942480227424 ], [ 0.46193887827464003, 0.21836735602235532, -0.47714885723313205 ], [ 1.5081127085438686, -0.0816100086407524, -0.26439997910521684 ], [ -0.10778646331522865, 0.9004256429892574, -0.21266439167168555 ], [ 0.8536804643227233, -0.05144047619049903, -0.1286649024173727 ], [ 0.3594607663672288, 0.596243958698765, -0.34965560661441597 ], [ 0.5468397963650491, 0.1951458704332335, -0.06840286777336753 ] ]

null

1.883876

0.974551

null

CO_8844496727242121074166513

8844496727242121074166513487447821548856899362349299695558751044195364350185068613089401609565749895528890305251362720007818077108788944323514179876173474

6741062483211130107411947482951821615682432991089737851540677766937809310670927777254200961179987044458004472467929001818361206457086257310045666943044082

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -1.15248, -0.041063, 0.529146 ], [ -2.609658, -0.419441, 0.560538 ], [ -2.791837, -1.748107, 1.164138 ], [ -0.955798, 1.338173, -0.058556 ], [ -0.760375, -0.125136, 1.551852 ], [ -0.661757, -0.777543, -0.060113 ], [ -3.161926, 0.369135, 1.154694 ], [ -2.986178, -0.476877, -0.49568 ], [ -3.773678, -1.984124, 1.166874 ], [ -2.583956, -1.604964, 2.15546 ], [ -1.810451, 1.645951, -0.543605 ], [ -0.699477, 2.071409, 0.636651 ], [ 3.256328, -0.698518, 0.668091 ], [ 2.037016, 0.035341, 0.124291 ], [ 1.903343, 0.259771, -1.221375 ], [ 0.872499, 1.101198, -1.84705 ], [ 3.798162, -1.289446, -0.101524 ], [ 4.015767, -0.04721, 1.156996 ], [ 2.887968, -1.387688, 1.460779 ], [ 1.172373, 0.323491, 0.772546 ], [ 2.563894, -0.341786, -1.857141 ], [ -0.032214, 1.265556, -1.052327 ], [ 1.16438, 2.061167, -2.082792 ], [ 0.386138, 0.642681, -2.63655 ] ]

[ false, false, false ]

C5H16N3

A16B5C3

[ "C", "H", "N" ]

[ 0.20833333333333334, 0.6666666666666666, 0.125 ]

[ 6, 6, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1 ]

24

3

0

[ 0, 0, 0 ]

[ "OMol25_train_data0020_965607" ]

null

data/MD/5812/MD_1063033144836877905775812.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C5H16N3", "data_id": "biomolecules", "homo_energy": [-2.8414129286644276, -9.289695074858734], "homo_lumo_gap": [3.658897387608468, 9.986687516486878], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [33.999979481751, 32.999989041586, 66.999968523338], "lowdin_charges": [-0.283199, -0.331802, -0.013218, -0.005217, 0.11303, 0.082219, 0.117689, 0.113437, 0.061262, 0.068374, 0.070704, 0.094246, -0.116739, -0.181782, -0.233633, -0.024438, 0.075572, 0.074813, 0.071832, 0.062005, 0.090874, 0.02837, 0.018706, 0.046897], "lowdin_spins": [0.041448, 0.023187, 0.001985, 0.058214, 0.005843, 0.019403, 0.005282, 0.019007, 0.000256, 0.000337, 0.055318, 0.051376, 0.008342, 0.067434, 0.149441, 0.161881, 0.000915, 0.003972, 1e-06, 0.016652, 0.017392, 0.032389, 0.147029, 0.112896], "mulliken_charges": [-0.449573, -0.605803, -0.620249, -1.135194, 0.240433, 0.058033, 0.25624, 0.501244, 0.25539, 0.237525, 0.5281, 0.608228, -1.074007, -0.226228, -0.629317, -1.102342, 0.322369, 0.255559, 0.290484, 0.110721, 0.153642, 0.033892, 1.022313, 0.96854], "mulliken_spins": [-0.032757, -0.015295, -0.0121, 0.753148, 0.127442, 0.248272, 0.04985, -0.115054, -0.000557, -0.004046, -0.179122, -0.302465, -0.052376, 0.543667, 0.172613, 1.047168, 0.004936, -0.001887, -0.000815, 0.070938, 0.094968, -0.165741, -0.635492, -0.595297], "n_basis": 440, "n_scf_steps": 19, "nbo_charges": [-0.26604, -0.23423, -0.81866, -0.93835, 0.19448, 0.21373, 0.1621, 0.19296, 0.36011, 0.34216, 0.38215, 0.38602, -0.64842, -0.21823, -0.14275, -1.07976, 0.21779, 0.22469, 0.21347, 0.19406, 0.19671, 0.41254, 0.30293, 0.35053], "nbo_spins": [0.03771, 0.01026, 0.00343, 0.12272, 0.0023, 0.00328, 0.00012, 0.00501, 5e-05, 0.00022, 0.02575, 0.02871, 0.00473, 0.06027, 0.1372, 0.28802, 0.00155, 0.00276, 0.00044, 0.00155, -0.00043, 0.03234, 0.1489, 0.08311], "nl_energy": 6.923384248604443, "num_atoms": 24, "num_ecp_electrons": 0, "num_electrons": 67, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.750687, "s_squared_dev": 0.000687, "source": "omol/solvated_protein/outputs_240923/spf_486774_0_2/step0/orca.tar.zst", "spin": 2, "unrestricted": true, "warnings": ["Old DensityContainer found on disk!Will remove this file -If you want to keep old densities, please start your calculation with a different basename.", "B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "your system is open-shell and RHF/RKS was chosenWILL SWITCH to UHF/UKS", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "10630331448368779057758122057237508527975650141633930829134065802691510644424607168172385264090416277127529028218063041230431304554812456679834554670648350", "id": "MD_1063033144836877905775812"}

PO_1000854318691389637792130

10008543186913896377921309804010215106954993948408763286318387631132878478369361913252874651260868078437991293437886728885735802617196574346750057450205890

2025-06-19T02:05:10

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-5,312.876419

[ [ 0.10897169053959714, -0.2130498000645287, -0.055821122085937085 ], [ 0.42495772170724616, -0.22562650638938428, -0.1698426653020878 ], [ -0.44924816922704486, -0.756835022800269, 1.8742569038149812 ], [ -0.25125577884795075, -0.10949311029989461, 0.36359988281354283 ], [ 0.17904099324116585, -0.3724684924584368, 0.008546604660773335 ], [ 0.14799723422830727, 0.07910580539551308, 0.0877852846776482 ], [ 0.14986354673128918, -0.13271870965438362, -0.3854430513163714 ], [ -0.10197916359043231, -0.3197294548077019, 0.2570006521832992 ], [ 0.6561324634474249, -0.10641884201889022, 0.018252365557900285 ], [ -0.4460680743319682, 2.4049644664482708, -2.2493802147531654 ], [ -0.5179206943202348, 0.1672344352151244, 0.36461778263159894 ], [ 0.14319389894138546, -0.07541925456166233, 0.1218493188010662 ], [ -0.04368571994085201, -0.33954546258168944, -0.23542179310531575 ] ]

null

3.323032

0.769448

null

CO_8750015623212586679595817

8750015623212586679595817497296475773425715687501585814460171444010177636033326124823781749942752422844102831702316993741444861686314246773340413412989362

3853570541578497533459943031583628279594872301865420742576159006287882483068557947683322415938871984052533106272955824305037840022792193570830880319915375

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -0.173155, -0.617161, 0.918998 ], [ -1.192771, -0.242327, -0.156489 ], [ -0.449949, 0.849003, -0.927061 ], [ 0.874081, 0.729268, -0.847266 ], [ 1.196138, -0.265883, 0.255937 ], [ -0.244297, -1.671457, 1.19658 ], [ -0.34345, -0.022182, 1.832658 ], [ -1.35102, -1.039252, -0.889039 ], [ -2.199, 0.070556, 0.188212 ], [ -1.146998, 1.613821, -0.808958 ], [ 1.670536, 1.280848, -1.355603 ], [ 1.706028, -1.160438, -0.108445 ], [ 1.859232, 0.252593, 0.967776 ] ]

[ false, false, false ]

C5H8

A8B5

[ "C", "H" ]

[ 0.38461538461538464, 0.6153846153846154 ]

[ 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

13

2

0

[ 0, 0, 0 ]

[ "OMol25_train_data0032_488722" ]

null

data/MD/1621/MD_1616471330708147737281621.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C5H8", "data_id": "trans1x", "homo_energy": [-8.793876410108737, -8.793876410108737], "homo_lumo_gap": [9.99125902933897, 9.99125902933897], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [19.000003008881, 19.000003008882, 38.000006017763], "lowdin_charges": [-0.191944, -0.210472, -0.11789, -0.091399, -0.193362, 0.096605, 0.109572, 0.10568, 0.10827, 0.080254, 0.099464, 0.097595, 0.107627], "lowdin_spins": [0.0, 1e-06, 1e-06, -1e-06, -1e-06, 0.0, 0.0, -0.0, -0.0, -0.0, -0.0, 0.0, 0.0], "mulliken_charges": [-0.551931, -0.574146, -0.424399, -0.282011, -0.498717, 0.279175, 0.257545, 0.232267, 0.373353, 0.269071, 0.375831, 0.26008, 0.283884], "mulliken_spins": [1e-05, 8e-06, -0.0, 2e-06, -8e-06, 0.0, -1e-06, -2e-06, -2e-06, -4e-06, -1e-06, -1e-06, -1e-06], "n_basis": 257, "n_scf_steps": 20, "nbo_charges": [-0.39815, -0.43408, -0.22086, -0.17481, -0.44015, 0.20812, 0.20226, 0.20431, 0.20177, 0.21981, 0.21296, 0.2044, 0.21442], "nbo_spins": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nl_energy": 3.942591212279784, "num_atoms": 13, "num_ecp_electrons": 0, "num_electrons": 38, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "trans1x/t1x_rxn0764_3690_2412_0_1/orca.tar.zst", "spin": 1, "unrestricted": true, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "1616471330708147737281621691644125011178781923021594118960715955148449483200499621087148051342147709997385575780932147517062558104926999046740796419514867", "id": "MD_1616471330708147737281621"}

PO_1000843203592814509364946

10008432035928145093649462094069919024958881409569240978669985510060642251943355226417829545199490297537491085233509544098423787204138759993372761924204172

2025-06-19T02:27:26

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-12,953.807611

[ [ -1.1426521182326568, -0.3962381372827431, -1.1907945887282405 ], [ 2.2300380099053494, -0.24017278072793943, 0.49516689243130096 ], [ -1.9357902976457313, -1.3327588317792913, 0.16527026651846932 ], [ 2.709861534536125, 2.2114350486940264, -1.2378242342699195 ], [ -0.24298654481706344, -1.029060412075315, 0.9327751625517448 ], [ 0.19929845946112526, 0.5688521948906723, 0.15741225475810464 ], [ -0.18778001927699178, 0.0086316053376739, 0.4789008584809718 ], [ -0.23219444133058298, -0.210874440938333, -0.2965614995904213 ], [ -0.10443610995601549, 0.2981266844685213, 0.3006287794090099 ], [ 0.033508367266438265, 0.4460029739950317, -0.18026740954127385 ], [ -0.6312869661354517, -0.3747031926500549, 1.0947981769555173 ], [ -0.5383028590528887, 0.0025443124575698917, 0.33060475919873467 ], [ 0.14534544965051824, 0.23693072224201878, -0.17200131225647905 ], [ 0.37402935788290126, -0.24708894590747493, -0.608413453674331 ], [ -0.582209282505693, -0.18916676958228787, 0.448458840497206 ], [ 0.3392825415526558, 0.5398935492762655, -0.32514954636730686 ], [ -0.14186139891686983, 0.02915137552186184, -0.16189178528855766 ], [ -0.2918637338072362, -0.32150490451813485, -0.23111216108452967 ] ]

null

3.710257

1.065226

null

CO_7330622688042183793378679

7330622688042183793378679214759356270824027948974513591260215686251406530636297390522784035731244750729406905669799579595882532269384345982010947261532028

10981744076950876355611382103712959272845367154695161582957270928334277014025542953928724551992536326366067749023072364175159963445538678914650566605410124

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 1.949164, 1.694314, -0.731627 ], [ 0.812573, 1.347036, -0.05216 ], [ 0.985632, 0.216209, 0.863234 ], [ -0.555472, -0.219018, 1.353905 ], [ -1.220356, -0.80557, 0.365495 ], [ 1.961325, 2.09821, -1.881763 ], [ 2.907135, 1.490184, -0.230619 ], [ -0.061639, 1.429516, -0.542305 ], [ 1.681693, 0.456248, 1.66285 ], [ 1.353442, -0.705459, 0.372386 ], [ -0.867027, 0.844942, 1.491598 ], [ -0.346283, -0.777487, 2.278516 ], [ -0.796088, -3.364226, 1.894149 ], [ -1.6783, -2.160334, 1.393252 ], [ -1.699711, -3.062332, 1.806799 ], [ -2.023794, -0.629964, -1.316195 ], [ -0.651791, -0.328375, -1.630116 ], [ -1.517037, -0.211101, -2.047636 ] ]

[ false, false, false ]

C3H10NO4

A10B4C3D

[ "C", "H", "N", "O" ]

[ 0.16666666666666666, 0.5555555555555556, 0.05555555555555555, 0.2222222222222222 ]

[ 6, 7, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 8, 1, 1, 8 ]

18

4

0

[ 0, 0, 0 ]

[ "OMol25_train_data0013_533656" ]

null

data/MD/3232/MD_5244070829495521529883232.json

null

{"basis_set": "def2-TZVPD", "charge": -1, "composition": "C3H10N1O4", "data_id": "biomolecules", "homo_energy": [-4.137654513321185], "homo_lumo_gap": [7.94749345920682], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [33.999966231437, 33.999966231437, 67.999932462874], "lowdin_charges": [-0.384581, 0.004069, -0.194077, -0.425417, -0.319232, -0.018847, 0.121021, 0.116776, 0.086763, 0.101763, 0.088977, 0.081514, 0.003686, -0.019346, -0.123812, 0.017615, -0.003307, -0.133563], "mulliken_charges": [0.008097, -0.261266, -0.648239, -0.555037, -0.97164, -0.598315, 0.369254, 0.285629, 0.516759, 0.299851, 0.276243, 0.301729, 0.27529, 0.389501, -0.706645, 0.400425, 0.321478, -0.703114], "n_basis": 398, "n_scf_steps": 13, "nbo_charges": [0.53513, -0.64516, -0.28502, -0.00023, -0.96605, -0.63224, 0.09607, 0.41601, 0.16519, 0.16139, 0.09989, 0.10971, 0.44865, 0.5141, -1.00547, 0.5042, 0.47277, -0.98894], "nl_energy": 7.2629811253225, "num_atoms": 18, "num_ecp_electrons": 0, "num_electrons": 68, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/solvated_protein/outputs_240923/spf_2513210_-1_1/step1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "5244070829495521529883232214174052376163398757084663041844721399803484559470928400975505690774325467945310934043353624759887070285210282591282747588297231", "id": "MD_5244070829495521529883232"}

PO_1000822109424963420523230

10008221094249634205232301829349451455679096954961087102432176906745620509113469614905963347363274284085525227721376724773821225104199028174285004254488407

2025-06-19T02:05:10

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-18,570.096002

[ [ -0.30977347413211265, -1.0398757583361204, 1.5983111279859386 ], [ 2.361181353112349, -2.3994522265444393, 1.464413053222835 ], [ -1.2906036896653874, 2.5644065044606377, -1.8522718104069829 ], [ 0.9125871161223573, 0.02010582254410957, 0.2307989492738815 ], [ 0.285849665950669, -1.1304359834422393, 0.8134120492724362 ], [ -0.34339373581653976, 1.7882600272086728, -1.0376842012587912 ], [ -0.09574048414481394, -0.2359201243574896, 0.17642525553240732 ], [ 0.6036057475117066, 0.4408174699054934, -0.6501615387051467 ], [ -0.7846635656462282, -0.07707715342672652, -1.0541895535093595 ], [ -0.8248423520335766, 0.6967602159025401, 0.44211978517662703 ], [ -0.5142066326804907, -0.6275888453365055, -0.13117316800591214 ] ]

null

3.671111

1.644

null

CO_1243922979939412888657814

12439229799394128886578145956266936404638076863707489966153662422953593463482060893307066679298096824166208087623602050065926792041913504267478216148156126

8888998723576201715761416601591291188225531205796722445245725742641340505165464980800554700950597581592729648235456625946003101857260146280173893230074746

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -0.404875, -0.838221, 0.942522 ], [ 2.698101, -1.071146, 0.47786 ], [ -1.335452, -0.471997, 0.165045 ], [ -2.444472, -0.891669, -0.154812 ], [ -0.954547, 0.896573, -0.388263 ], [ 2.638611, 0.336044, -0.187676 ], [ 0.428545, -0.167467, 1.035495 ], [ -0.687216, -1.667287, 1.616234 ], [ 2.856508, -1.171017, 1.592253 ], [ 3.000244, -1.991388, -0.090954 ], [ -1.498316, 1.089633, -1.158922 ] ]

[ false, false, false ]

C2H5NO2S

A5B2C2DE

[ "C", "H", "N", "O", "S" ]

[ 0.18181818181818182, 0.45454545454545453, 0.09090909090909091, 0.18181818181818182, 0.09090909090909091 ]

[ 6, 6, 7, 8, 8, 16, 1, 1, 1, 1, 1 ]

11

5

0

[ 0, 0, 0 ]

[ "OMol25_train_data0004_464492" ]

null

data/MD/8301/MD_5348565000636623200218301.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C2H5N1O2S1", "data_id": "reactivity", "homo_energy": [-9.075623101005036, -9.075677523777085], "homo_lumo_gap": [8.47517665699135, 8.47531271392147], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [27.999987533467, 27.999987533394, 55.99997506686], "lowdin_charges": [0.042346, -0.653896, -0.3401, 0.003013, -0.014947, 0.675442, 0.020892, 0.120348, 0.032033, 0.024935, 0.089936], "lowdin_spins": [-1.5e-05, 6.6e-05, 6e-06, 1.2e-05, -1e-06, -7.1e-05, -1e-06, -1e-06, 2e-06, 2e-06, 0.0], "mulliken_charges": [-0.523017, -0.326015, 0.677869, -0.625545, -0.481663, -0.157475, 0.329766, 0.269681, 0.27821, 0.241374, 0.316815], "mulliken_spins": [-1.9e-05, 9.8e-05, 9e-06, 1.3e-05, -1e-06, -0.0001, -0.0, -1e-06, 1e-06, 1e-06, 0.0], "n_basis": 282, "n_scf_steps": 21, "nbo_charges": [-0.25348, -0.5307, 0.36905, -0.44031, -0.61935, 0.14796, 0.23289, 0.22158, 0.1932, 0.19895, 0.48021], "nbo_spins": [-2e-05, 0.00011, 1e-05, 1e-05, 0.0, -0.0001, 0.0, 0.0, 0.0, 0.0, 0.0], "nl_energy": 6.123392199117422, "num_atoms": 11, "num_ecp_electrons": 0, "num_electrons": 56, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "ani1xbb/aniBB_011_458449_0_1/orca.tar.zst", "spin": 1, "unrestricted": true, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "5348565000636623200218301580044936922939216555660971692863553027755380391517980207943402353108723580628171957918055001017326867344105597417257155018091206", "id": "MD_5348565000636623200218301"}

PO_1000838400755101946331340

10008384007551019463313408876047081627513249377862550671685924493730671078557730727818685273364304892072583087207594618827829778872121415697536241260646904

2025-06-19T02:27:33

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-22,745.946231

[ [ -0.5057241513373791, -2.056400190363716, -2.1692063216021156 ], [ 1.819152965298755, 1.73793412432236, 1.6354106067297076 ], [ 0.17638283232705768, 2.6032969623791007, -0.1172415416352895 ], [ -0.15589993176497358, -0.6473694747283348, -0.3363132771326502 ], [ -2.3428992141776037, -1.5693790675802177, -1.5439569746299588 ], [ 1.1973170151400643, -0.921235587898037, 1.8397620556134793 ], [ 0.4390721021043084, 0.0050950526735260935, 0.05340711314637446 ], [ -0.9517308277212415, 1.2154545552221514, 0.19928565536641976 ], [ -0.03320708537535514, -0.114289966406363, 0.039398919317854095 ], [ -0.3897241955119894, 0.08467404393040577, -0.07354471452794595 ], [ -0.5029329615357079, 0.21520664724657182, -0.6936284577505287 ], [ 1.4429150296343176, -0.5767757697865774, -0.18367427575221945 ], [ -0.4837210602058992, -0.5282685111470535, -0.32648688006612897 ], [ -0.12144632406127813, 0.4449724757705385, 0.9920109670028251 ], [ 0.12989733509933027, -0.35691588826692094, -1.512670349194232 ], [ 0.8541536501840898, -0.2803427225197482, 0.21304028698211694 ], [ 0.4306847001632472, -0.2971640633725875, -0.6403244458486707 ], [ 0.3453713256727055, -0.19906572318547378, 0.6182461242330373 ], [ -0.17446206385502694, 0.6994416195909734, 0.7039051578585612 ], [ -0.83463301076347, 0.504472024003726, 1.005128942005875 ], [ -0.6136623611725919, -0.09798284622442853, -0.07234488343652376 ], [ -0.30719008090355393, -0.033645149964898945, 0.2728952131209668 ], [ -0.40418948009487704, -0.30686643041328643, -0.1877053030135093 ], [ -0.0749727053310486, 0.029949754535508643, -0.4502680745057175 ], [ 0.2710654617076862, -0.09533815789189802, 0.6307977880112198 ], [ -0.15361092987050792, 0.9165148364508624, 0.34295731673314284 ], [ -0.08420312063999115, 0.14561433563933437, 0.16707055308730706 ], [ 0.44317979966763016, -0.5811993016859689, 0.011322984907122566 ], [ -0.21211556394962883, 0.09332724653625767, -0.20218601421652413 ], [ 0.06974734913951522, -0.1948136324577619, 0.48214836770600406 ], [ 0.36435984954307304, 0.052077801290018454, 0.26567097833749226 ], [ 0.36302549832414216, 0.10902095287986983, -0.9629074654254245 ] ]

null

3.214954

1.103374

null

CO_1186551302698474941840270

11865513026984749418402707520053083416247905773712116530900513506296502015314693684151616157758915696741793778685605007156133881598652795511845385377224157

5117418521600406126073154269195346939198033294197548442446503237501150181026542466992388061915034368963403143075937378131177778396194260132926407395805784

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -2.029077, 2.815157, -0.908489 ], [ -0.300427, -0.997994, -0.440627 ], [ -2.578486, 0.837978, -2.074048 ], [ -1.694426, 1.751959, -0.193931 ], [ 0.469581, -0.262195, 0.359666 ], [ -2.071163, 0.563467, -0.917281 ], [ 4.696586, -1.016577, -0.156066 ], [ 3.777894, -1.985231, -0.562171 ], [ 4.26933, 0.188456, 0.400989 ], [ -0.573614, 2.795178, 3.24847 ], [ 0.291824, 1.766417, 3.6015 ], [ 2.379783, -1.737357, -0.390349 ], [ 2.911676, 0.43032, 0.559261 ], [ -1.224149, 2.791533, 2.009989 ], [ 0.559156, 0.762349, 2.702626 ], [ 1.932154, -0.522484, 0.179154 ], [ -0.99582, 1.757699, 1.108145 ], [ -0.026252, 0.758747, 1.394125 ], [ -2.518119, 2.199992, -2.062473 ], [ -1.738971, -0.832063, -0.444685 ], [ 5.781835, -1.170601, -0.257641 ], [ 4.149108, -2.867702, -1.076891 ], [ 5.008369, 0.935156, 0.718412 ], [ -0.761079, 3.558229, 4.004824 ], [ 0.768081, 1.785044, 4.552091 ], [ 1.740857, -2.570628, -0.720217 ], [ 2.587565, 1.381648, 0.94625 ], [ -1.941309, 3.595206, 1.773181 ], [ 1.291416, -0.000774, 2.967931 ], [ -2.837564, 2.746019, -2.856723 ], [ -2.224102, -1.542975, -1.126913 ], [ -2.16699, -0.98031, 0.595555 ] ]

[ false, false, false ]

C16H12N4

C4H3N

A4B3C

[ "C", "H", "N" ]

[ 0.5, 0.375, 0.125 ]

[ 7, 7, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

32

3

0

[ 0, 0, 0 ]

[ "OMol25_train_data0013_539484" ]

null

data/MD/0159/MD_2175505801291430840910159.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C16H12N4", "data_id": "spice", "homo_energy": [-8.829604959958731], "homo_lumo_gap": [8.966478231661299], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [67.999994190206, 67.999994190206, 135.999988380412], "lowdin_charges": [0.147267, 0.096493, 0.132263, -0.20415, -0.15002, -0.262369, -0.104197, -0.073211, -0.090281, -0.069109, -0.086586, -0.017, -0.042113, -0.023221, -0.032129, -0.162237, -0.11778, -0.078948, -0.065704, -0.16327, 0.105219, 0.097851, 0.107429, 0.106626, 0.096854, 0.109251, 0.10656, 0.122064, 0.121435, 0.144921, 0.109876, 0.138215], "mulliken_charges": [-0.67245, -0.539739, -0.712758, 0.602733, 0.037973, 0.497479, -0.251416, -0.658544, -0.764225, -0.486409, -0.685817, -0.231461, -0.247061, -0.647882, -0.54485, 0.377093, 1.069027, -0.010344, 0.115547, -0.753367, 0.331884, 0.367176, 0.350041, 0.35916, 0.453133, 0.365746, 0.431104, 0.421767, 0.513554, 0.222125, 0.381285, 0.309497], "n_basis": 848, "n_scf_steps": 14, "nbo_charges": [-0.20992, -0.38825, -0.20722, 0.05524, 0.26594, 0.11081, -0.20126, -0.21842, -0.22237, -0.19073, -0.22231, -0.15168, -0.18523, -0.20455, -0.17293, -0.10321, 0.02917, -0.11573, -0.21101, -0.28025, 0.2129, 0.21714, 0.2168, 0.21715, 0.21736, 0.23632, 0.21796, 0.23119, 0.22541, 0.40622, 0.22282, 0.20263], "nl_energy": 13.668055486962897, "num_atoms": 32, "num_ecp_electrons": 0, "num_electrons": 136, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "spice/SPICE_PubChem_Set_3_Single_Points_Dataset_v1_3_spice_135137054_36_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "2175505801291430840910159976902780779468415664473164602282723278395241677524777146337132379896902853713228400455558754674739868454779777041438560756401003", "id": "MD_2175505801291430840910159"}

PO_1000830814810461195855669

10008308148104611958556696662420311469300045988572916460293063042135213679760503205639922817944994241270502290843077270044179162850352549254084488999967676

2025-06-19T03:57:54

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-62,667.929753

[ [ 0.022640570497200634, 1.795257902052815, 1.0343168786174384 ], [ -0.975573800413219, -1.364125007152807, 0.3171717726126884 ], [ 2.46645615698261, -0.8518636712703495, -1.266513531096906 ], [ 0.034892495046312734, -0.37605677572207763, -0.60079733131756 ], [ -0.1909645364698382, 0.015853526128129364, -0.04818473943473235 ], [ 0.5449329632731998, -0.19997162574140676, 0.10907422614137556 ], [ -0.35653531354838425, 0.6809272071791799, 0.006671190451916415 ], [ 0.11970692121987551, -2.1661429547993345, 0.8795081745381919 ], [ 2.013993440075538, 0.6352871401564871, 0.22597540511459316 ], [ -1.2048723051914672, -0.915039177391567, 0.8467152939132505 ], [ -1.8659888524916373, 1.088215740991399, -0.1261373021316072 ], [ 0.8582782141854173, -0.004582374664634002, -1.6929670693137473 ], [ 0.12080000010001786, -0.636275883662503, -1.2065225421685348 ], [ -1.935840742693547, 1.8038281094423827, -0.057674013429408366 ], [ -0.9554026204218372, 0.1773420595665635, 0.44462157158471305 ], [ 0.356465842335745, -0.9529386292330627, -0.6644620155630093 ], [ 0.5471236975974556, -0.1207900756410694, 0.8375521386680622 ], [ -0.8521296262013414, -0.05569544655396795, 0.36940024055928194 ], [ 0.23946680716885424, 1.1631673118528734, -0.046165240593887893 ], [ 0.38173233211098817, 0.11249564479730778, 0.005062862459527452 ], [ 0.19380226324222632, -0.5443982251975259, 0.6561846568455217 ], [ 0.08591958923947139, 0.23451933582787782, -0.33786380672162947 ], [ 0.32046345339335136, 0.03158744452820627, 0.02650375613150717 ], [ 0.25815600318668813, 0.15853567265783033, 0.3154112867237787 ], [ 0.18024879475298708, -0.0561554169440923, 0.3426725413255958 ], [ 0.04820134876240257, -0.24988162694909183, 0.05195479970553803 ], [ -0.06555362245795109, -0.012017182812844055, 1.1125668665503643 ], [ 0.1395482286508717, -0.2581277724718555, 1.7738737269208362 ], [ 0.438211450967415, -0.12776429633435002, -3.3364514033752646 ], [ 0.017581461848570783, 0.5852742948146211, -0.7613694206763076 ], [ -0.2974014276342771, 0.5435236901025181, 0.14952452104296163 ], [ -0.3146540967858714, -0.03689384189747424, 0.7128963062893318 ], [ -0.14263560955898413, 0.5494410844729551, 0.3931667486374958 ], [ -1.8679933360888912, 1.6995649833200597, 0.9885332926054958 ], [ 1.1808670444557523, -1.6904449711891605, -0.5686515459848852 ], [ -0.17433422859623998, -0.767662710357176, -0.010947706661496238 ], [ 0.3381871486794944, 0.01838729706194571, -0.4482418393740842 ], [ 0.033050967979668444, 0.2832313571385559, -0.2570633356830825 ], [ 0.5291901488555162, -0.027792238866593343, -0.37493284360168094 ], [ -0.40309943511669305, 0.5037462529488109, 0.5133781203355289 ], [ -0.4515153167429971, -3.479539629968779, -0.6416685158382817 ], [ 0.5940075101568658, 1.9034249400865804, 0.4061546258108068 ], [ 1.0765170664621133, 0.5971323263298202, 1.0747160085622693 ], [ 1.1725388807359793, -2.8130632063495673, 0.16495515209133887 ], [ -0.5151003482065234, 4.162962041531458, -0.012326280858124934 ], [ -2.2079825711095715, -0.3841895870089739, 0.0627597587087911 ], [ -0.18584253863315667, -0.20264660167145354, -0.03974972065954535 ], [ -0.743940373834593, -0.2973554563062982, 0.4789419447125771 ], [ -0.2717947294631634, -0.5743461285386192, -0.5511893319098973 ], [ 0.34433301129401445, 0.4529108087996985, -0.5868787661519783 ], [ 0.7149323630357795, -0.8798262200231464, -0.13756143424469675 ], [ -0.13099499054344366, -0.012978415512966409, -0.13555093426559314 ], [ 0.3592805834441437, 1.1346355208173846, 0.4194607027352738 ], [ 0.13141294910475507, -0.4251547710683369, 0.1467551341977367 ], [ 0.19742448507014687, 0.25597997557362023, -0.4669208024005671 ], [ 0.14327031213308192, 0.006987179054187419, -0.10608439289453372 ], [ -0.04718494018429213, -0.089349749646809, -0.2241263190040866 ], [ 0.5887840565818148, 2.415251913768325, 0.47010382835346787 ], [ -0.1964964196032979, -0.19465905772408792, 0.8477548938436186 ], [ 0.5018913047226561, -0.4736825471126298, -0.10102662121964825 ], [ -0.2504285006325991, -1.175000146555198, -0.9483742522919102 ], [ -0.5938151916259474, -0.5248027152472223, -0.10508073698906174 ], [ -1.4906893695516008, -0.1316741217835076, -1.9641115667385514 ], [ 1.0067447776200593, -1.1999041107574533, 1.4910375483678704 ], [ -1.578612722479387, 1.1722335365015961, -2.539634335016335 ], [ 1.1572130992823995, -1.1622096786974474, 0.7109546604580624 ], [ -0.011438684558076149, 0.28575072989358696, 0.5092671831819804 ], [ 1.1226609154760916, 2.082984010653683, -0.2558965175587324 ], [ 0.066087794890887, 0.021069163548982636, -0.6806198574841802 ], [ -0.057773720817496814, -0.4746442940334231, -1.0786524706421798 ], [ -0.4964640654957254, -0.0073076413762952945, 2.1715198518225836 ], [ 1.1472558844772003, 1.2502546448139025, -0.5685795550909585 ], [ -0.8709816244835837, -2.573672709528275, -0.8600718158855332 ], [ 1.799617464900746, 7.361438422976416, 5.965207071216392 ], [ -4.0122610864376, -13.599256394704835, 17.32305218032714 ], [ 4.016133270933647, 12.896090531904834, -12.284445715534533 ], [ -0.885752973209794, -2.9128968870347833, 0.20596260508985026 ], [ -1.410195888253584, -3.8991187577245623, -11.23268549474073 ], [ -0.036671338613173725, -0.7963109723746246, -0.960511711319679 ], [ 0.7610772919131665, 0.04832378470414501, 1.2342120911671486 ], [ -0.936458679483637, 0.7734867222537767, -0.3447536438028146 ], [ 0.5061156789562061, -0.006528442793673242, 0.19749776151575082 ], [ 0.13731928773076768, -0.3171744465601771, -0.07362724694562618 ], [ 0.0873969452269809, -0.03133429369191983, -0.02532680785994025 ], [ -0.16570869106248276, 0.04968950338400108, 0.01266828902634372 ], [ 0.5091937010481082, 0.21228844493918705, 0.4345000632751596 ], [ -0.08893132828689375, 0.2150472388385913, 0.2440469706846033 ], [ -0.19314899730190888, 0.19441680836602468, 0.1897018161903643 ], [ 0.21312158527018701, 0.5464066682939459, 1.0624793563670831 ], [ 0.08005330840372227, -0.02868286906860047, -0.24262324791306916 ], [ -0.469552635216325, 0.14714553053108764, 0.9145050049586311 ], [ -0.0015836968222526229, -0.18416679631081206, 0.12207264483844019 ] ]

null

22.385847

1.903377

null

CO_1099242728245802823684792

10992427282458028236847921678794633350063928199028824745348038142785292508101086273008653718156182397750089964130255643355431132853324795466047836974772493

1348270958042801542628377850481792191032275220005324016493906906440446208070113474273469782228504141566233847567161560822437176556023753295306464691670982

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -1.38875, -7.00225, -9.35163 ], [ -0.34571, -5.83609, -9.17839 ], [ 0.81267, -6.01393, -9.42992 ], [ -0.98355, -7.79082, -8.71755 ], [ -2.31411, -6.69574, -8.86391 ], [ -1.62954, -7.24807, -10.38589 ], [ -0.72838, -4.74263, -8.53849 ], [ 0.02202, -3.47314, -8.41863 ], [ -0.21854, -2.64878, -9.70317 ], [ 0.64176, -1.86572, -10.16888 ], [ 1.5185, -3.64346, -7.87217 ], [ 1.6649, -4.26488, -6.43752 ], [ 1.13742, -3.57443, -5.33313 ], [ 2.49452, -5.41635, -6.23879 ], [ 1.40524, -4.02833, -4.0709 ], [ 2.71692, -5.8149, -4.93637 ], [ 2.16746, -5.14508, -3.87057 ], [ -1.71829, -4.54222, -8.54065 ], [ -0.58533, -3.1052, -7.59168 ], [ 1.78721, -2.59345, -7.75656 ], [ 2.10489, -4.01263, -8.71356 ], [ 0.4424, -2.75428, -5.4366 ], [ 2.77493, -5.99245, -7.1082 ], [ 0.86094, -3.57202, -3.2573 ], [ 3.27047, -6.7332, -4.80707 ], [ 2.34522, -5.46465, -2.85437 ], [ -2.16436, -3.38719, -9.92803 ], [ -1.40783, -2.82082, -10.28438 ], [ -1.75696, -1.97551, -11.31781 ], [ -0.96254, -2.17593, -12.03672 ], [ -2.64862, -2.38695, -11.79084 ], [ -1.75224, -0.89075, -11.21114 ], [ -10.5652, -4.04078, -1.36036 ], [ -9.91334, -2.70007, -1.08725 ], [ -10.53705, -1.72915, -0.59071 ], [ -10.5715, -4.05766, -2.45021 ], [ -10.04443, -4.87261, -0.88606 ], [ -11.57517, -4.06183, -0.95096 ], [ -8.65805, -2.59774, -1.52131 ], [ -7.8925, -1.38865, -1.50715 ], [ -7.19751, -1.26682, -2.84906 ], [ -7.36983, -2.21265, -3.64675 ], [ -7.07109, -1.33852, -0.22033 ], [ -5.63178, -1.81552, -0.35856 ], [ -5.33729, -3.03794, -0.43356 ], [ -4.74478, -0.77453, -0.32538 ], [ -8.25503, -3.28507, -2.142 ], [ -8.50034, -0.48461, -1.54364 ], [ -7.51068, -1.92286, 0.58801 ], [ -7.09764, -0.36854, 0.2762 ], [ -3.83402, -0.99234, -0.53678 ], [ -6.27189, 0.41321, -2.28776 ], [ -6.49142, -0.17972, -3.07538 ], [ -5.87394, 0.07436, -4.35471 ], [ -5.53466, -0.9034, -4.69673 ], [ -6.60051, 0.49719, -5.04854 ], [ -5.03646, 0.75376, -4.19612 ], [ -2.011, 0.83759, -1.03311 ], [ -1.67359, -0.3068, -0.30432 ], [ -1.9819, -1.40954, -1.15842 ], [ -2.38429, -0.89365, -2.36091 ], [ -2.32397, 0.47212, -2.32244 ], [ -1.2824, -0.19856, 1.063 ], [ -1.29008, 1.06243, 1.60048 ], [ -1.5428, 2.21818, 0.90441 ], [ -1.98829, 2.13335, -0.44906 ], [ -2.54875, 1.01315, -3.14515 ], [ -2.83516, -1.64264, -3.57571 ], [ -2.61699, -1.11896, -4.8589 ], [ -2.86983, -1.85017, -5.993 ], [ -3.29336, -3.17707, -5.9909 ], [ -3.61603, -3.67062, -4.6907 ], [ -3.39039, -2.87679, -3.5136 ], [ -3.46826, -4.04992, -7.20395 ], [ -3.79963, -5.22543, -7.19985 ], [ -3.34728, -3.92991, -8.39339 ], [ -3.67581, -5.36858, -6.18637 ], [ -3.73497, -4.82633, -8.13604 ], [ -1.32724, 3.56279, 1.53181 ], [ -0.38766, 3.77182, 2.33821 ], [ -2.00452, 4.64205, 1.04224 ], [ 0.05537, 2.88068, 2.51054 ], [ -2.99635, 4.57297, 0.86447 ], [ -1.77775, 5.48464, 1.55088 ], [ -1.81402, -2.45767, -0.95934 ], [ -1.24973, -1.13272, 1.604 ], [ -1.01334, 1.12579, 2.6425 ], [ -2.11901, 3.00175, -1.07771 ], [ -2.2073, -0.17161, -5.17686 ], [ -2.68752, -1.37349, -6.94481 ], [ -3.88595, -4.71634, -4.69463 ], [ -3.6488, -3.28914, -2.54945 ] ]

[ false, false, false ]

C35H42N9O6

A42B35C9D6

[ "C", "H", "N", "O" ]

[ 0.3804347826086957, 0.45652173913043476, 0.09782608695652174, 0.06521739130434782 ]

[ 6, 6, 8, 1, 1, 1, 7, 6, 6, 8, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 6, 1, 1, 1, 6, 6, 8, 1, 1, 1, 7, 6, 6, 8, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 7, 6, 1, 1, 1, 6, 6, 6, 6, 7, 6, 6, 6, 6, 1, 6, 6, 6, 6, 6, 6, 6, 7, 7, 1, 1, 6, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

92

4

0

[ 0, 0, 0 ]

[ "OMol25_train_data0020_878824" ]

null

data/MD/0083/MD_5176807515782448624560083.json

null

{"basis_set": "def2-TZVPD", "charge": -1, "composition": "C35H42N9O6", "data_id": "biomolecules", "homo_energy": [-3.6843672449272757], "homo_lumo_gap": [5.292396890651234], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [182.000106293571, 182.000106293571, 364.000212587142], "lowdin_charges": [0.019333, -0.546242, 0.031949, 0.073923, 0.04751, 0.070263, 0.084807, -0.153199, -0.413868, 0.00944, -0.064095, -0.155872, -0.050666, -0.023447, -0.11316, -0.110086, -0.119004, 0.03743, 0.122697, 0.103825, 0.106508, 0.104564, 0.108085, 0.096662, 0.095649, 0.095496, 0.077252, 0.004709, -0.117514, 0.082697, 0.090032, 0.088044, 0.00209, -0.512728, 0.001331, 0.089478, 0.081877, 0.079119, 0.091502, -0.21611, -0.44228, 0.052529, -0.040782, -0.426275, 0.062745, 0.090226, 0.143842, 0.157079, 0.133798, 0.121317, 0.04927, 0.145065, 0.04106, -0.037001, 0.082293, 0.093823, 0.079545, -0.20215, -0.178505, -0.010453, -0.203135, 0.154667, 0.007688, -0.078043, -0.165534, 0.070591, 0.154611, -0.181457, -0.063804, -0.049846, -0.081274, 0.035514, -0.014217, -0.663457, 0.080219, 0.084275, 0.04549, -0.181959, -0.496172, 0.126672, 0.107803, 0.029934, 0.094286, 0.092137, 0.13219, 0.11594, 0.109206, 0.107405, 0.107716, 0.113446, 0.091912, 0.101768], "mulliken_charges": [-1.011929, 0.682452, -0.646274, 0.280122, 0.232337, 0.281498, 0.197342, 1.142964, 0.322018, -0.752104, -1.305516, 0.358989, -0.431539, -0.643238, -0.363782, -0.387679, -0.49238, 0.132969, -0.580456, 0.556676, 0.485987, 0.34338, 0.455352, 0.444333, 0.341545, 0.373195, 0.141816, 0.094893, -1.096131, 0.349641, 0.357822, 0.282364, -1.140985, 0.681901, -0.696967, 0.303596, 0.319335, 0.32417, -0.124168, 0.23188, 0.366702, -0.742652, -1.303575, 0.542342, -0.653921, -0.532237, 0.275622, 0.368184, 0.50456, 0.374168, 0.741896, 0.328822, -0.092158, -0.802708, 0.185537, 0.364122, 0.257025, 0.35602, 0.929394, -1.516501, 0.24408, 0.208216, -1.095119, -0.824836, 0.716661, -0.943138, 0.253195, 1.123005, -0.273917, -0.738552, 0.457083, -1.390786, -0.498256, 0.357769, -0.696127, -1.151447, 0.059112, 0.18488, 0.217734, -0.788663, -0.465354, 0.266322, 0.243461, 0.271769, 0.622875, 0.428999, 0.427078, 0.430887, 0.241604, 0.434431, 0.341338, 0.339629], "n_basis": 2246, "n_scf_steps": 2, "nl_energy": 36.573255379930266, "num_atoms": 92, "num_ecp_electrons": 0, "num_electrons": 364, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "pdb_fragments_400K/4f9v_ABS03_state0_BBS02_state0_-3_1_CHEMBL48217_ligstate0_-1_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["Old DensityContainer found on disk!Will remove this file -If you want to keep old densities, please start your calculation with a different basename.", "B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "5176807515782448624560083753483297125431016447092796371744216513304696538717966661415040586662048606821911008530295253637103430149413906060405348868843610", "id": "MD_5176807515782448624560083"}

PO_1000808598266329424494102

10008085982663294244941025439927707633934975052695315083630742917995061771172247041221867983255039313318409978659996945509637625609777865999787606947000687

2025-06-19T02:27:29

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-112,983.817827

[ [ -0.20408374560249828, -0.9491593644122478, -1.2354732687846097 ], [ 0.9053332108061717, 0.6044867103651007, 1.7498591587909778 ], [ -1.895832060504134, -1.2403841790358847, -2.455134406205098 ], [ 1.3702328688597476, -1.3562322854971565, 0.9564049393535649 ], [ 0.3532382848727439, -0.028576939610394078, -1.4310574094956554 ], [ -0.16273994086314805, 2.5018568563179784, 0.06436279022826973 ], [ 0.8990571989398457, -0.22272681602615207, 0.5579950424893224 ], [ -0.792781927332272, 0.35385195582140166, 0.7124782963059533 ], [ 0.43340323058411967, -0.16783324518639306, -0.780825062604125 ], [ -0.3883607394030853, -0.0866158954499436, 0.020170665770710666 ], [ -0.19031749259963865, 0.4928042027146947, 0.10442860233422026 ], [ -0.006822577017430791, -0.318742922450571, 0.48112938802453903 ], [ 0.06979090363034086, -0.1573390811566349, -0.1347430421695346 ], [ 0.8032403016033353, 0.3220041613675163, -0.20648479618115412 ], [ -0.07050788151178344, -0.47429832636603836, 0.4640222433228109 ], [ -0.9730710369858582, 0.14372555169303394, 0.30587722410866686 ], [ -0.14764293618605384, 0.01127948183836402, 1.0045926612681886 ], [ 0.008268411277813836, 0.8210044146342115, -0.01046963570375604 ], [ -0.6371624000991428, -0.05225052801337538, 0.43025188062454667 ], [ 1.2542276679835143, 0.6495950217920108, -0.6064115926024987 ], [ -2.0969379027793558, 0.20081227369420193, -1.8962168004101054 ], [ 0.5010123987519456, -0.2274721472213958, 0.4542498908488017 ], [ 0.17042558585462547, 1.094647407454808, 0.045123686624970204 ], [ -0.9482485253378741, -0.29890428896706356, 1.0028682736703765 ], [ 0.17439758058289548, 0.4935953826389488, -0.08857872717285432 ], [ 0.8641407926323358, -0.5534818819269922, 0.8634779621875396 ], [ -0.7376897644694096, -0.5518320563264613, -1.2865226287328184 ], [ 0.010707257075781152, -0.024171251168282972, -0.130855945274031 ], [ 0.0063512937725465355, -0.043573825522863124, 0.21690794633626037 ], [ 0.13671739243547362, -0.22236737577718962, -0.1650210237592818 ], [ 0.06496936493166905, -0.028141754656607343, -0.11542510853738537 ], [ 0.5438159731318604, -0.2777001424919684, -0.3559488962952844 ], [ -0.04235136872192113, -0.004486009710906441, 0.505511418245826 ], [ 0.13553134245803167, 0.6077055774987634, 0.7240795260181024 ], [ 0.46806689743187974, -1.031212528427186, 0.6072912184821484 ], [ 0.18652521799584987, -0.2546878932938378, -0.04684442325601897 ], [ -1.2350064592595622, 1.0107879404891826, 0.6613416216878248 ], [ -0.310376089336346, -0.6291031737902532, 0.19678402322453498 ], [ 2.7212822213707204, -0.6641164078500942, -0.5108275343857739 ], [ -3.771443987209017, 0.14645832602649042, -0.3900293854801714 ], [ 0.6787474771772816, 0.0078060754726033245, 0.8096291334848579 ], [ 1.1979991802820864, 0.37415981566710976, -0.7741317092412926 ], [ 0.5336427342228139, -0.8541279391505446, 0.5230386298136163 ], [ -0.29632999744437993, 0.1843519157523378, 0.6128701013849288 ], [ -0.33596982914655293, 1.1148089200975764, -0.022602466745486587 ], [ 0.0867076838397001, -0.35961374701682297, -0.0963169769389653 ], [ -0.5364897683893455, -0.013813149928046182, -0.7959561086896332 ], [ 0.05324688198532053, 0.5969552287307605, 0.033422338148195896 ], [ 0.42366342827857884, -0.36191987245962975, 0.3063858397742588 ], [ 0.48818650108996947, -0.1055083628989862, -0.46574128302564566 ], [ 0.332324107433972, -0.14504380780496548, 0.34946940730948134 ], [ 0.06451026871668523, 0.2806123284175036, -0.10924222203456016 ], [ -0.008166492740840503, -0.4473476610494478, -0.00290354701826399 ], [ 0.054712050942929594, 0.10719654936156665, -0.12900655063112185 ], [ -0.5921188804767666, -0.10459495272125799, -0.9868919002239678 ], [ 0.09245944773203872, -1.027568966441423, 1.056444308307143 ], [ 0.8702978652574815, -0.6003541245213072, -0.15851721213574488 ], [ -0.7985171333190075, 0.17219810450723433, -1.1634653027316628 ], [ -0.11437728107628264, 0.8770536964318288, 0.9188984549487748 ], [ 0.08049960052400056, 0.941632665030147, -0.41549271892823686 ], [ -0.3723258990663949, 0.7104194081617174, 0.3631361071904538 ], [ -1.4114084205955777, -1.0207303457390597, 0.4058566349320175 ], [ 1.3146705540374768, -0.9139011042027205, -0.6622011415392421 ], [ 0.030829328993091314, 0.3636696111365175, 0.26553702385272154 ], [ 0.8597936739246409, -0.06256877715161704, 0.1615091536873374 ], [ 0.016680804343481015, -0.3044244478692267, 0.09882894491633529 ], [ -0.20159594599666084, -0.019270676752493075, -0.016543815956751973 ], [ 0.3084992867316776, -0.3242440037658435, 0.32425932754183645 ], [ 0.09547103251325981, -0.17448134713018587, -0.3758396203327545 ], [ -0.25847374013924024, 0.14780126473062544, 0.02197383197530546 ], [ 0.20577697142765367, 0.20059403844146992, 0.7209065787903514 ], [ -0.11740655504858287, 0.012302061064525319, -0.10131386488641568 ], [ -0.0039207783494478775, -0.3465564500529398, -0.8089127212461532 ], [ 0.8016933201369854, -1.650700238470123, -0.2697751277781848 ], [ -1.6374703176270171, -0.5954695937904494, 0.041633722353606385 ], [ -0.34236148924176546, 1.282670858797406, -1.9696612419072248 ], [ -0.231384595195975, 0.6758059806735048, 1.4111354208413942 ], [ -0.12253066119001507, 0.42202440131213675, -0.9512079167209984 ], [ -1.3703632752218888, -0.051544297343954715, 1.326344031753888 ], [ 1.1622410975804396, 0.3647761111761705, 0.6247263331277797 ], [ 0.7479461528609415, 1.1094533632321701, 0.012839421665620842 ], [ 0.5305621924496244, 0.45960220812398156, -0.06344418642176539 ], [ 0.39576525995377904, -0.1869372630194459, 0.09084381780612291 ], [ -0.022712509969060216, -0.2927298871053083, 0.2466890879137793 ], [ -0.542330183925348, -0.24426669717728097, 0.27192076494960216 ], [ -0.22250960921476187, -0.18788265772290438, -0.23017447969113475 ], [ 0.29578086118992064, 0.18625648627323502, 0.9977092519453896 ], [ 0.483511206750103, -0.5388045327394234, 0.2743683524989749 ], [ -0.08990680489960017, -0.6288067769955434, -0.3080711466010822 ], [ -0.041692446354223714, 0.281916854837522, 0.6010765531418613 ], [ 2.242392727166575, -0.14468395617946633, -0.4509110046105498 ], [ -3.373074610933642, 0.12675637239730952, 1.309813739800781 ], [ 2.226116100270426, -0.8649140776772426, -0.9598301118203948 ], [ -0.9160797543412099, 1.2025344523332655, 0.5841714971637987 ], [ 0.2810843829933942, 1.54102452840999, -1.282895881762994 ], [ -0.49871892313764304, -0.6920588505746588, -0.16490763810134726 ], [ -1.1854334268575213, -2.4951039562014548, 3.052491909766707 ], [ 3.0944417235667188, -0.10024536575434256, 0.9100076823929647 ], [ 0.37249759734841, 0.05701262280249061, -1.061534270196027 ], [ -0.6343094523948959, 0.779558177137217, 0.6883546619717961 ], [ -1.5644731452694505, 0.3341437287000357, -1.4134242684696585 ], [ 0.9444070398158796, 0.0303270382417515, -0.8388641727098759 ], [ 0.4089217500850798, -0.11152577318991422, -0.7580446240844383 ], [ -0.18562944558713373, -1.0234397744540573, -0.2375509752152642 ], [ -0.7123517980209106, 0.42952179011599595, 0.8800631214862322 ], [ -0.10239964183303119, 0.6557547683646454, 0.08825661934459957 ], [ 0.14047691118252573, -0.08114371333637592, -0.14153512590118075 ], [ -0.34640568055223053, 0.40258320898517175, -0.4244416498419261 ], [ -0.8278850985874545, 0.5622362317388111, -0.30827302963647946 ], [ 2.991135613535017, 2.5862139860489055, 3.027064828875941 ], [ -2.5160575743656857, -0.35790252346818596, -3.19629418318384 ], [ -2.0749057581799697, -3.3876692734373286, -2.2297917496260533 ], [ 2.077567672904976, 4.637596256839731, 2.3760823882917617 ], [ 1.3833008616135856, -1.6082853120732779, 0.13564817339446122 ], [ -1.8247600789163678, -0.04028759548131178, 0.6877790947748524 ], [ -0.8986379548268569, -1.0986864565585641, -2.5434387966500243 ], [ -0.07397938526106178, -0.8267576697664957, 1.5620554853631243 ], [ -0.5967631158881105, 1.2814651655903355, -0.6069593404611464 ], [ -0.053715542704783174, -0.31417108930969057, -0.32658381066259456 ], [ 0.3062430406939486, -0.4275407035592681, 0.4520728862164592 ], [ 0.44771275772579017, 0.03136159880954488, 0.3720369070493464 ], [ -0.23613697121441013, -0.44268748479730596, 0.5986366789025521 ], [ 0.8198262836551015, 0.47956913966487963, 0.24114249806913177 ], [ 0.3238700110718944, -0.620108940035457, -0.7392280556064214 ], [ -4.262700745658758, 1.3436479172843043, 2.298151628551333 ], [ 1.1175222054676057, 0.37258244375910926, -1.7413721523059624 ], [ 4.1749781444808916, -1.2918017209844614, -1.1765361236991907 ], [ -2.413911391901343, 2.742708819708049, 0.20551101649666167 ], [ 1.0835778819163744, -0.986135018818463, 0.8195769380517797 ], [ -0.5136071542223499, -1.6514091430870323, -1.0983281990171445 ], [ 0.5974786539516745, -0.10735755185362694, -0.43763742643248393 ], [ 0.2409800043371258, 0.8187040998849858, 0.10947392986886986 ], [ 0.16268533062789797, -0.23222606590184364, -1.2213719495925885 ], [ -0.3351485158909837, -0.31302525138871334, 0.33463578646002456 ], [ 0.5162484486984524, -0.01558242899042835, 0.5606603510707562 ], [ -0.6190967994889152, -0.13549298159598216, -0.09866264595136467 ], [ 0.04472850803937987, -0.3269781664951114, -0.19820959719048434 ], [ -0.1919923093247756, -0.3237819250709684, 0.7526120883845975 ], [ 0.5342735287198128, -0.10766068493912534, 0.42202954351884586 ], [ 1.8475293588474964, 0.9346160211315169, -4.899007431139447 ], [ -0.0600458048518897, 0.7422438569971438, 0.12328877672513001 ], [ -0.3546849418862004, 0.7379255346470195, 1.4360910127990083 ], [ 0.5029899371860441, -0.7326213484266363, -0.11101016412319796 ], [ -0.6835133771993614, 0.657645352083294, -0.7851600457039868 ], [ 0.9512844327568291, -0.08184027665718356, -0.09448465442233021 ], [ -0.825378067128525, -0.6999124914593209, 0.9149043487316557 ], [ -1.253110574998041, -0.14454383104664476, 2.068412488080186 ], [ -0.14986411237402714, -0.7897450943161095, -1.0049625401967703 ], [ -0.15166984968197647, 0.07550502656956926, -0.29652257308563373 ], [ -0.05278233503122513, 0.10180463709472723, 0.2311006425415014 ], [ 0.16809590910509126, 0.053541581851816074, 0.32751449865486515 ], [ 0.09895976265501347, 0.2076515628834371, 0.28822978774801905 ], [ 0.49952516972755473, 0.028128847717767632, -0.7522860210571768 ], [ -0.11684317488153957, -0.27709948132628454, 1.4658110135387568 ] ]

null

5.609755

1.332568

null

CO_9312719273514630359194582

9312719273514630359194582120520998797422978312660563555357719937416939529944679353842058673364303647736599603630660868077644909121755370545423423056884377

5375856427330493063803236265181082358576740884643110956593940570377442968343348924625370974423311586164862062893857093227207338218278848120447165829239928

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -5.2285, 14.57535, 18.08192 ], [ -6.74643, 14.31509, 18.21533 ], [ -7.40799, 15.72828, 18.34869 ], [ -8.81599, 15.49227, 18.36429 ], [ -9.70722, 16.56974, 18.61534 ], [ -7.29973, 13.3846, 17.0529 ], [ -7.06055, 12.40936, 16.94424 ], [ -8.30708, 13.40334, 16.98219 ], [ -7.03201, 13.90549, 16.23004 ], [ -4.77278, 15.03373, 18.95959 ], [ -5.02423, 15.20682, 17.21727 ], [ -4.66989, 13.67801, 17.8158 ], [ -6.98998, 13.77515, 19.13034 ], [ -7.27715, 16.26609, 17.40967 ], [ -6.97565, 16.35248, 19.13071 ], [ -10.16103, 16.69455, 17.63219 ], [ -9.16107, 17.50702, 18.7217 ], [ -10.38655, 16.21729, 19.39148 ], [ -11.08203, 23.36171, 14.31301 ], [ -11.76008, 22.23766, 13.51578 ], [ -12.55199, 22.91361, 12.44047 ], [ -13.28319, 22.03535, 11.52567 ], [ -13.59515, 22.49003, 10.21041 ], [ -10.62432, 21.37798, 12.97448 ], [ -9.74075, 21.82944, 12.78582 ], [ -10.4142, 20.76786, 13.75146 ], [ -10.87419, 20.70441, 12.26457 ], [ -10.55858, 22.99504, 15.19599 ], [ -11.85776, 24.05526, 14.63752 ], [ -10.40795, 23.95557, 13.69572 ], [ -12.37438, 21.59685, 14.14831 ], [ -11.97527, 23.66701, 11.90392 ], [ -13.32221, 23.52665, 12.9085 ], [ -14.15829, 23.42183, 10.15819 ], [ -14.2996, 21.87906, 9.64598 ], [ -12.69911, 22.66138, 9.61388 ], [ -14.10581, 16.1295, 14.71468 ], [ -15.50411, 16.85825, 14.59432 ], [ -15.35488, 18.37075, 14.42885 ], [ -16.5027, 19.03476, 14.45394 ], [ -16.57352, 20.40862, 14.07498 ], [ -16.39605, 16.25949, 13.41145 ], [ -15.96508, 15.48966, 12.91978 ], [ -17.34675, 15.97815, 13.60414 ], [ -16.42487, 16.8925, 12.62496 ], [ -13.40765, 16.61396, 14.03206 ], [ -14.06456, 15.04029, 14.71921 ], [ -13.78136, 16.30536, 15.7403 ], [ -16.19264, 16.7359, 15.43041 ], [ -14.81765, 18.58254, 13.50439 ], [ -14.69632, 18.68424, 15.23887 ], [ -16.70654, 20.95649, 15.00785 ], [ -17.41167, 20.62477, 13.4125 ], [ -15.64014, 20.70882, 13.59874 ], [ -7.20393, 25.32912, 13.82976 ], [ -5.99108, 24.43593, 13.56862 ], [ -4.74669, 25.12995, 13.07489 ], [ -3.69511, 24.14545, 12.84168 ], [ -3.7493, 23.56257, 11.48437 ], [ -5.68436, 23.4971, 14.73909 ], [ -5.44234, 23.9094, 15.62878 ], [ -6.45538, 22.85571, 14.85844 ], [ -4.90756, 22.86044, 14.6326 ], [ -7.12607, 26.14524, 13.11144 ], [ -7.47724, 25.71324, 14.81254 ], [ -8.10963, 24.82031, 13.49971 ], [ -6.24981, 23.72662, 12.78247 ], [ -4.39108, 25.90573, 13.75298 ], [ -5.02522, 25.6851, 12.17916 ], [ -4.69953, 23.0654, 11.28946 ], [ -2.98235, 22.80956, 11.30315 ], [ -3.59761, 24.36511, 10.76255 ], [ -7.3637, 19.11508, 11.75886 ], [ -5.83708, 19.24124, 11.88561 ], [ -4.99757, 19.17652, 10.5429 ], [ -5.1398, 20.39168, 9.89785 ], [ -4.90706, 20.36601, 8.43071 ], [ -5.52972, 20.46497, 12.61617 ], [ -6.2598, 20.75833, 13.24943 ], [ -4.68916, 20.43558, 13.17535 ], [ -5.54941, 21.10857, 11.83803 ], [ -7.91524, 20.01132, 11.47487 ], [ -7.87147, 18.79929, 12.6702 ], [ -7.61618, 18.43551, 10.94489 ], [ -5.38526, 18.43016, 12.45668 ], [ -5.50145, 18.38448, 9.98893 ], [ -3.95703, 18.85208, 10.53251 ], [ -5.5148, 19.60881, 7.93534 ], [ -3.82706, 20.35736, 8.28365 ], [ -5.26481, 21.28975, 7.97594 ], [ -11.41559, 18.22646, 11.10314 ], [ -12.02228, 19.18453, 11.58449 ], [ -10.2579, 18.54568, 10.81281 ], [ -11.80298, 17.05197, 10.92103 ], [ -3.89726, 20.32599, 16.43533 ], [ -2.70011, 20.49068, 17.24849 ], [ -3.75882, 21.03907, 15.15748 ], [ -4.29007, 18.77126, 16.38967 ], [ -3.26265, 18.02616, 15.926 ], [ -4.44444, 18.20144, 17.62491 ], [ -5.35972, 18.38557, 15.74652 ], [ -2.73939, 20.18428, 18.67849 ], [ -1.47985, 20.80303, 19.27879 ], [ -0.53263, 20.47893, 18.84773 ], [ -1.37387, 21.84167, 18.96558 ], [ -1.42361, 20.55941, 20.33973 ], [ -2.74345, 19.10708, 18.84501 ], [ -3.60831, 20.55565, 19.22177 ], [ -4.65894, 20.69288, 17.12333 ], [ -8.865, 21.74502, 22.03327 ], [ -9.69165, 22.88593, 21.8109 ], [ -8.05686, 22.26066, 23.1119 ], [ -9.6241, 20.26781, 22.05479 ], [ -8.77895, 19.37784, 22.51858 ], [ -10.65592, 20.22097, 22.85905 ], [ -9.9845, 19.92167, 20.8591 ], [ -10.25699, 22.94402, 20.43361 ], [ -11.18332, 24.0977, 20.23861 ], [ -11.71881, 23.97345, 19.29738 ], [ -11.99118, 24.25147, 20.95402 ], [ -10.71742, 25.07312, 20.09861 ], [ -10.83963, 22.06207, 20.16752 ], [ -9.51933, 22.90332, 19.63218 ], [ -8.23968, 21.68594, 21.14243 ], [ -15.10807, 19.68009, 19.08275 ], [ -15.04686, 20.83528, 18.25135 ], [ -16.49581, 19.62341, 19.45228 ], [ -14.46864, 18.35379, 18.49653 ], [ -13.845, 17.69434, 19.43391 ], [ -15.47595, 17.62164, 18.0676 ], [ -13.62004, 18.50219, 17.44303 ], [ -13.8098, 21.50057, 18.13864 ], [ -13.84688, 22.58132, 17.06486 ], [ -14.36515, 23.51461, 17.28501 ], [ -12.85596, 22.89289, 16.73455 ], [ -14.23073, 22.17831, 16.12767 ], [ -12.96428, 20.83957, 17.94821 ], [ -13.52601, 22.06502, 19.02688 ], [ -14.49875, 19.91816, 19.95462 ], [ -8.15758, 20.50384, 15.68833 ], [ -9.32712, 19.87855, 15.1563 ], [ -7.66233, 21.24325, 14.56726 ], [ -8.35359, 21.31247, 16.98347 ], [ -7.28885, 22.11087, 17.23467 ], [ -9.522, 21.9919, 17.03904 ], [ -8.30032, 20.44968, 17.98749 ], [ -9.71725, 18.66908, 15.70463 ], [ -11.1151, 18.38726, 15.23956 ], [ -11.08165, 18.16511, 14.17297 ], [ -11.51271, 17.48474, 15.70375 ], [ -11.81887, 19.20681, 15.385 ], [ -9.77325, 18.75567, 16.78974 ], [ -9.06152, 17.80922, 15.5676 ], [ -7.3949, 19.72736, 15.74745 ] ]

[ false, false, false ]

C36H84F12N6O16

C18F6H42N3O8

A42B18C8D6E3

[ "C", "F", "H", "N", "O" ]

[ 0.23376623376623376, 0.07792207792207792, 0.5454545454545454, 0.03896103896103896, 0.1038961038961039 ]

[ 6, 6, 6, 8, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 8, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 8, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 8, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 8, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 8, 8, 8, 6, 8, 8, 6, 9, 9, 9, 6, 6, 1, 1, 1, 1, 1, 1, 6, 8, 8, 6, 9, 9, 9, 6, 6, 1, 1, 1, 1, 1, 1, 6, 8, 8, 6, 9, 9, 9, 6, 6, 1, 1, 1, 1, 1, 1, 6, 8, 8, 6, 9, 9, 9, 6, 6, 1, 1, 1, 1, 1, 1 ]

154

5

0

[ 0, 0, 0 ]

[ "OMol25_train_data0014_571317" ]

null

data/MD/6903/MD_1266979524798771001866903.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C36F12H84N6O16", "data_id": "elytes", "homo_energy": [-4.087558351650325], "homo_lumo_gap": [2.2930762888874026], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [288.999859824679, 288.999859824679, 577.999719649358], "lowdin_charges": [-0.037448, -0.230788, -0.155203, -0.224573, -0.040389, 0.248524, 0.165729, 0.151204, 0.156893, 0.106148, 0.080898, 0.080454, 0.147789, 0.122412, 0.154029, 0.067574, 0.094189, 0.110374, -0.030528, -0.272037, -0.167724, -0.188251, -0.106247, 0.255329, 0.143292, 0.10174, 0.104359, 0.075376, 0.09217, 0.073785, 0.152829, 0.130011, 0.134601, 0.077576, 0.087317, 0.084644, -0.009247, -0.1942, -0.276106, -0.153139, -0.034182, 0.234367, 0.149944, 0.160264, 0.15296, 0.078846, 0.081152, 0.073368, 0.147749, 0.135284, 0.132333, 0.101401, 0.088421, 0.082135, -0.016062, -0.298914, -0.169852, -0.172769, -0.053975, 0.241855, 0.170787, 0.083237, 0.098024, 0.085536, 0.097727, 0.061948, 0.131701, 0.139064, 0.126272, 0.055953, 0.094328, 0.088672, -0.029216, -0.281054, -0.193028, -0.217358, -0.022779, 0.224942, 0.08881, 0.125545, 0.117274, 0.078871, 0.081851, 0.078957, 0.148445, 0.119049, 0.13234, 0.092808, 0.091287, 0.083437, -0.631702, -0.086861, -0.074992, -0.047427, -0.360273, -0.113447, -0.280765, -0.561275, 0.106137, 0.072182, 0.136656, -0.246751, -0.082279, 0.066806, 0.074938, 0.077011, 0.097895, 0.119843, 0.121828, -0.442615, -0.101892, -0.317621, -0.66896, 0.135053, 0.15757, 0.138125, -0.257942, -0.099487, 0.047591, 0.080134, 0.064876, 0.090828, 0.091377, 0.102103, -0.442572, -0.100964, -0.283168, -0.609591, 0.161419, 0.124738, 0.075563, -0.285009, -0.079799, 0.077727, 0.041948, 0.048293, 0.102095, 0.109001, 0.126357, -0.3558, -0.12267, -0.27247, -0.550461, 0.13149, 0.142196, 0.150974, -0.292591, -0.0572, 0.072127, 0.063101, 0.081297, 0.101071, 0.120646, 0.134469], "mulliken_charges": [-1.273791, 0.142965, -0.420603, -0.454121, -0.216303, -0.289197, 0.338382, 0.341368, 0.379866, 0.421732, 0.282079, 0.409933, 0.288106, 0.113267, 0.537092, -0.038086, 0.161031, 0.332668, -1.583583, 1.519593, -1.369868, -0.210194, -0.920762, 0.980361, 0.350809, -0.988457, 0.451303, -0.009849, 0.58394, 0.441375, 0.053711, 0.501363, 0.470141, 0.364455, 0.263393, 0.326248, -1.050247, 0.046375, -0.581832, -0.448096, -0.431057, -0.219355, 0.375043, 0.344286, 0.349417, 0.307583, 0.466437, 0.133233, 0.353572, 0.70021, 0.073722, 0.292252, 0.250375, 0.053249, -1.320207, 1.127209, -0.979874, -0.344381, -0.680859, 0.42374, 0.451925, -0.404326, 0.227829, 0.417001, 0.377233, 0.137139, -0.130127, 0.341367, 0.470899, 0.205212, 0.269209, 0.403816, -1.281688, 0.6108, -0.990932, -0.363486, -0.878033, 1.181041, -0.538247, 0.218913, 0.335436, 0.242029, 0.102568, 0.56898, 0.199896, 0.432744, 0.522914, 0.34813, 0.330881, 0.267862, 0.919963, -0.587315, -0.637754, -0.713216, 0.198038, -0.390537, -0.978281, 0.648789, -0.349805, -0.335762, -0.187494, -0.07, -1.339803, 0.334268, 0.332137, 0.37617, 0.201021, 0.312429, 0.092106, 0.212817, -0.330248, -0.927276, 0.646911, -0.30477, -0.308974, -0.12911, 0.532902, -1.299211, 0.219976, 0.363167, 0.364347, 0.080687, -0.062152, -0.053593, -0.296782, -0.329303, -0.91454, 0.928602, -0.276511, -0.306972, -0.219204, 0.190818, -1.102126, 0.415797, 0.101158, 0.199404, 0.024071, 0.431644, 0.17338, -0.179385, 1.018188, -0.846028, -0.004144, -0.278506, -0.089903, -0.216061, -0.161036, -0.667521, 0.166332, 0.342958, -0.195613, -0.113399, -0.026291, -0.197599], "n_basis": 3430, "n_scf_steps": 19, "nl_energy": 59.878001852674885, "num_atoms": 154, "num_ecp_electrons": 0, "num_electrons": 578, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/md_based/outputs_241029/466_C4F3H6O2-1_3_shell_1160_0_1/step0/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "12669795247987710018669032246271900577273931591935804590049199980483861119407118894757999725648600753815228673341557136619026308979524503164905377536324906", "id": "MD_1266979524798771001866903"}

PO_1000822954591860063600118

10008229545918600636001185378782283756237606437904849086943951743386596039229450478514238286110917284800813758704259432760215782120926612543819776363934944

2025-06-19T03:58:19

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-43,434.180848

[ [ 0.24671603307693474, -0.5487338253621927, 0.0005204427410227545 ], [ 0.2596721314127839, -2.2004547404419945, -3.082247340310681 ], [ 2.5728441457612465, 0.6677243343433636, 1.8927405144085876 ], [ 0.3702404771355404, 0.989943902749922, 0.6908554199385404 ], [ -2.6275313598457712, 0.8833508427677292, 0.3829371511429181 ], [ 0.6761833158018148, -0.16061692940125044, 0.21923263514528682 ], [ 0.5851620918642297, 2.0761752661722994, -1.0181363595646806 ], [ -0.18901512590643804, 0.8963401597589189, -0.5683162741074553 ], [ -1.569078557020141, 1.3846868920099424, -0.9765166754353897 ], [ 1.0389609597625808, 0.942021930078022, 0.7254488442426549 ], [ 1.7565436161362036, 2.2891394999171895, -2.0236561607025103 ], [ -0.0061667399737588, 2.6982152590932054, -1.0662187690859029 ], [ -1.7919653985190787, 0.7549239730989183, -0.885672343408596 ], [ -0.44367885082874325, -0.06193222338310399, 0.29967526001895106 ], [ -0.181260935299529, 0.5575497273883188, -0.46988878126889544 ], [ -0.7865182567620477, 0.5574642124907474, -0.9895993749004157 ], [ -1.3989012883274956, 2.092243736540867, -0.7162602350742568 ], [ 1.5601441271293712, -1.7625779442872045, 1.1268219377229862 ], [ -1.0140516990874153, -0.2076375760811885, 1.0959273027046899 ], [ -0.919261289054165, -0.09588405455613055, 0.8804489412556121 ], [ 0.9783000441441548, 0.84821933795358, -4.532916560551908 ], [ -1.0519024028093094, -1.6809933381475946, 3.725738408472851 ], [ 0.6666268845875186, 0.5125663715844385, -1.1791074327419833 ], [ -0.6323649783499364, -1.950529404735876, -1.280258958162594 ], [ -0.6053008759533443, -0.1396225849598845, 0.5829572678935911 ], [ 0.6441252565155965, -0.7753254211067311, 1.421417314578203 ], [ 0.9574685533892644, -1.4478099476227275, 1.0110011363793396 ], [ 3.307346719090321, -1.5074906043762077, 2.789995267052778 ], [ -1.8510256994551795, -3.1777437753250832, -0.12841293428862935 ], [ 0.9834060497179713, -1.4038918513606937, 1.7665158976070605 ], [ 1.3986267459112995, 0.9378352482196493, -1.437439402242255 ], [ 0.5051273468267271, 0.47260360930093737, 0.852037940655719 ], [ -0.2813867447478862, 0.5590631302448588, -1.02095320897783 ], [ 1.308945375353824, -3.466849435141855, 1.0174446299181792 ], [ -0.8414391327194317, -2.2513530223570917, 1.6375285788290306 ], [ -1.0690386009789434, -1.1166044244141748, 2.2834249656014243 ], [ 0.8890767927823884, 1.6720287749255098, -0.5996002255956937 ], [ -1.1249303255629959, 1.8674616833372426, -0.8141995268078597 ], [ -1.152603162389805, -0.4879910458129586, 0.6788683704570113 ], [ -0.11542068623961559, 0.5126499838655277, -0.46118410517388597 ], [ -0.7197796127679965, 1.5414902580716285, 0.0686720108725191 ], [ -0.20274234956037604, -0.6627535688059952, 1.109140665642193 ], [ -0.5399002341449874, -0.20539202583341432, 0.10911983751488481 ], [ -0.21111386208270627, -0.023642529474458645, 0.47867665826845734 ], [ -0.5242492081170603, -0.9701429102195248, -0.0913262082174987 ], [ -0.5437389942974259, 0.2906402999870195, -0.5196284211683098 ], [ 1.0328975267216067, 2.145257830828469, -1.1444507592953472 ], [ -0.2401718037086647, 0.8917307885090622, -0.048600743957494336 ], [ -0.38675148581348867, 0.8478270904258136, 0.2706661693567286 ], [ 0.8772348563741887, -0.6835933899357544, 0.724091198827332 ], [ 1.1680294739845467, -0.2619974372866154, -0.22113849121786133 ], [ 0.35788180037514855, 0.5024333447318569, -0.851506493592339 ], [ -0.7751700236199837, -0.05417818704239623, 0.7774688985513307 ], [ 0.6527238488861983, -0.46069559553652634, 0.08161165414689929 ], [ 0.17016729281162998, -1.0985407264204297, -0.46248744888636123 ], [ -0.5385718993079062, -0.08111496840087233, -0.13659670484401223 ], [ -0.27586710006639403, -1.0541250188151612, -0.5431055772750055 ], [ -0.35355273081300226, -0.39136903317201255, -1.4315598030911294 ] ]

null

4.714221

1.865627

null

CO_3375947742143301930481351

3375947742143301930481351134017311021636429380170528784138092289233067252614933934449211609210797700678772357758182535333891110631865829939550545227394255

9311522879994785555612314410397373911628573796484169699661871001165651068072220101689972434698524491238244620460933182772649072768297168109634550638309513

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 0.804562, -0.560374, 2.490347 ], [ -1.802719, -2.642253, 3.668935 ], [ -2.944362, -2.26486, 2.838003 ], [ -0.617268, -2.173616, 3.29863 ], [ -0.423809, -1.171529, 2.421073 ], [ 1.979929, -0.565311, -1.196217 ], [ -2.743623, -1.134933, 2.080149 ], [ 0.065646, -3.22113, -1.667181 ], [ 0.844525, -0.940072, -1.123176 ], [ 2.429545, 2.359619, 0.146275 ], [ 1.037426, -4.757011, 1.619704 ], [ 3.049441, 1.775331, 1.267559 ], [ 2.94989, -0.302085, 2.760689 ], [ 4.594046, 3.70621, 1.219128 ], [ 2.780408, 3.648181, -0.252912 ], [ -4.329181, 1.791321, -2.974671 ], [ 1.22389, -2.746523, 0.225657 ], [ 3.754448, 4.449266, 0.330872 ], [ -2.15793, 1.658331, 1.156315 ], [ -2.256977, 0.491975, -2.935794 ], [ -1.880435, 1.196296, -4.01242 ], [ -2.710119, 2.111013, -4.777424 ], [ -3.981642, 2.386971, -4.200107 ], [ 1.005478, 0.691642, 1.963707 ], [ -3.489719, 0.8581, -2.414229 ], [ -0.982987, 0.765398, -0.430757 ], [ -1.36064, -0.57499, -2.400323 ], [ 2.290692, 0.756998, 1.924882 ], [ -0.273334, 0.0522, -1.434035 ], [ 0.576401, -2.39663, -0.941831 ], [ -1.559001, 0.65833, 0.838183 ], [ 1.911601, -1.19937, 2.985654 ], [ 4.237037, 2.424692, 1.709769 ], [ 1.524537, -4.070622, 0.379144 ], [ -1.478995, -0.550724, 1.712223 ], [ 0.565492, -4.960952, 2.624766 ], [ 1.673306, -2.19838, 3.481634 ], [ -1.641444, -3.590089, 4.3166 ], [ -3.908569, -2.674009, 2.863714 ], [ -0.831014, -1.156606, -3.162543 ], [ -1.382799, 1.519148, -0.915851 ], [ -3.878062, 0.360691, -1.57089 ], [ 1.696208, 1.83622, -0.425759 ], [ 4.961968, 1.923695, 2.332387 ], [ 4.024964, 5.496707, 0.085763 ], [ 2.260059, 4.0505, -1.090403 ], [ 0.269255, 0.704024, -2.015981 ], [ -1.852298, -1.413441, -1.858861 ], [ -0.975342, 0.786057, -4.516407 ], [ -4.717104, 3.035798, -4.75112 ], [ -5.347444, 1.993995, -2.55906 ], [ -2.416077, 2.446718, -5.729913 ], [ 2.586248, -4.297627, 0.092335 ], [ 1.442969, -1.989789, 0.856642 ], [ 3.866203, -0.02576, 3.275014 ], [ 5.540722, 4.12795, 1.585408 ], [ -3.549374, -0.425087, 1.843445 ], [ 0.919639, -4.605718, -0.306498 ] ]

[ false, false, false ]

C27H22N6O3

A27B22C6D3

[ "C", "H", "N", "O" ]

[ 0.46551724137931033, 0.3793103448275862, 0.10344827586206896, 0.05172413793103448 ]

[ 7, 6, 6, 7, 6, 8, 6, 8, 6, 6, 6, 6, 6, 6, 6, 6, 7, 6, 8, 6, 6, 6, 6, 7, 6, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

58

4

0

[ 0, 0, 0 ]

[ "OMol25_train_data0010_865083" ]

null

data/MD/9808/MD_6312198285237380000249808.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C27H22N6O3", "data_id": "orbnet_denali", "homo_energy": [-8.420998787416833], "homo_lumo_gap": [8.116095207013798], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [125.000083519251, 125.000083519251, 250.000167038502], "lowdin_charges": [-0.11085, -0.082522, -0.031639, 0.086851, -0.241117, 0.172794, -0.01731, 0.110669, -0.252943, -0.018917, -0.166139, -0.165712, 0.042682, -0.079899, -0.088995, -0.083184, 0.081057, -0.06461, 0.087463, -0.272603, -0.051326, -0.031408, -0.085443, 0.213292, -0.056591, 0.127568, -0.071371, -0.264802, -0.215223, -0.375463, -0.428514, -0.050469, -0.021668, -0.186832, -0.021657, 0.155291, 0.141474, 0.136196, 0.07891, 0.123043, 0.1174, 0.100359, 0.079939, 0.09709, 0.112069, 0.092351, 0.118546, 0.132708, 0.126387, 0.112914, 0.120636, 0.077709, 0.157542, 0.105437, 0.098875, 0.099782, 0.12666, 0.103512], "mulliken_charges": [0.683339, -0.432218, -0.847658, -0.416056, 1.049132, -0.54013, -0.963867, -0.673909, 0.485396, -0.211056, 0.122483, 0.302894, -1.316283, -0.269379, -0.472358, -0.998381, 0.047415, -0.751766, -0.626685, -0.081834, 0.032889, -1.069977, -0.095157, -1.058373, 0.305962, 0.276627, -1.206094, 1.16929, -0.182016, 0.645255, -0.045198, -0.010813, -0.848296, -0.573459, 0.834296, -0.457848, 0.444281, 0.359097, 0.475866, 0.551015, 0.363123, 0.449797, 0.344724, 0.284131, 0.352906, 0.411971, 0.495007, 0.434334, 0.280894, 0.307469, 0.33338, 0.453724, 0.425989, -0.086271, 0.376053, 0.340267, 0.452864, 0.343215], "n_basis": 1539, "n_scf_steps": 16, "nbo_charges": [-0.24491, 0.08829, -0.2754, -0.47038, 0.37749, -0.46269, -0.11721, -0.57231, 0.50688, -0.1783, 0.27459, -0.00141, -0.31937, -0.20559, -0.214, -0.2153, -0.60527, -0.20483, -0.58358, -0.07514, -0.19173, -0.20681, -0.20255, -0.24789, -0.19277, -0.62072, -0.41836, 0.14658, -0.12526, 0.58854, 0.6988, -0.05925, -0.22398, -0.32507, -0.20089, -0.3172, 0.28787, 0.23397, 0.22644, 0.22988, 0.40966, 0.20866, 0.2202, 0.21279, 0.22781, 0.20805, 0.21569, 0.23086, 0.2004, 0.21769, 0.22363, 0.21878, 0.2347, 0.42462, 0.24102, 0.21298, 0.23383, 0.27746], "nl_energy": 24.98139634695628, "num_atoms": 58, "num_ecp_electrons": 0, "num_electrons": 250, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "orbnet_denali/orbnet_CHEMBL4281522_conformers_23c4815315e4be60a2368ea85c9a649f9b862a001ea4e2744419a6a503f67287_128120_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "6312198285237380000249808377343926334135842036294739779453716221878405831396790096696577155251786265679024734138284863624303039871104127380926122959403471", "id": "MD_6312198285237380000249808"}

PO_1000893961922189003182904

10008939619221890031829040888313361106307653611825258893648309950410648066993881376373361064370345974193894970592146415412198487306916458842547620252906092

2025-06-19T04:22:54

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-9,909.06421

[ [ -0.07613268432047567, -0.6269663297923082, 0.557308249361262 ], [ 1.0868216887525761, 0.7643969462983267, 0.7356001773511208 ], [ -0.5159107085618021, 0.5036063335042578, -0.5208211560144734 ], [ 0.4139881092451694, -0.22324031678811762, -0.027547007028638843 ], [ 0.2670683730106761, 0.05408742709398153, 0.014424198351282363 ], [ 0.08152212832809477, -0.019434198925840803, -0.040919829796189244 ], [ -0.3392373929777504, -0.7217962319730837, -0.41461283593825166 ], [ -0.8887205407015855, 0.2773872906357899, -0.2720429952030763 ], [ -0.5528734560291776, 0.2207052088805569, 0.43459329148279463 ], [ 0.5076023937599261, -0.659752731236796, 0.2859247421686211 ], [ -0.13933354152076888, -0.08356908655276551, -1.0743484436267066 ], [ 1.4461787368104833, -0.05899808023492116, 1.186759139169181 ], [ 0.038068681864290445, 0.6908282176650495, 0.23790686734159738 ], [ 0.27195619475382754, 0.325588947930595, 0.24067018638290566 ], [ -0.007186079609693398, 0.10238046140200642, -0.5447518547529072 ], [ 0.13316772714421773, -0.03686350287789086, 0.3395664427850624 ], [ 0.7184357998887209, -0.06558915510631061, 0.03347658842897635 ], [ -0.548449255642914, 0.19642046921020523, 0.0071769264817512935 ], [ -0.6870888049462297, 0.10907597449165664, -0.4554945619827268 ], [ 0.13860036568819284, -0.3416787584570052, -0.1151818821600474 ], [ -0.11047074663941883, -0.1711314565695765, 0.0485279817325613 ], [ -0.6222748889233752, -0.03499153394752899, -0.07455073584850412 ], [ -0.1071811741635066, -0.17397129164671538, -0.21289414546744584 ], [ -0.508550822365343, -0.026494500159430882, -0.3687692917960818 ] ]

null

1.871713

0.706497

null

CO_1840753794831217850432027

1840753794831217850432027861518374832513248195527300856183924708344083571745240124319747832762529236389584144031671530383647494694709570262784308650827212

12016734181828869622333998357163775771230737237887012931824067009081149808210759149284748340942910157259400312232455349984388957193437564483452052110213116

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -0.259855, -3.12207, -0.896292 ], [ 0.203787, -2.462861, -2.183918 ], [ -1.311395, -3.320509, -0.727954 ], [ 0.141429, -4.121814, -0.794583 ], [ 0.06116, -2.599491, 0.009131 ], [ -0.404935, -2.653638, -3.059288 ], [ 1.263874, -2.697944, -2.340083 ], [ 0.371881, -1.391763, -2.027818 ], [ 1.376956, 0.365051, 1.081729 ], [ 1.104974, 0.467756, 2.576851 ], [ -0.595254, 1.278073, -0.074933 ], [ 0.122831, 0.260014, 0.298071 ], [ -0.19647, 2.530391, 0.113707 ], [ -1.688873, 1.068622, -0.847926 ], [ 1.973661, 1.22325, 0.793649 ], [ 1.935168, -0.519561, 0.786071 ], [ 1.995566, 0.224109, 3.130001 ], [ 0.426771, -0.312804, 2.902659 ], [ -0.082355, -0.695818, 0.05829 ], [ 0.585063, 2.80424, 0.685733 ], [ -0.793437, 3.296692, -0.155083 ], [ -1.965197, 1.87698, -1.373288 ], [ -2.393053, 0.429509, -0.524822 ], [ 0.850394, 1.455433, 2.959813 ] ]

[ false, false, false ]

C5H16N3

A16B5C3

[ "C", "H", "N" ]

[ 0.20833333333333334, 0.6666666666666666, 0.125 ]

[ 6, 6, 1, 1, 1, 1, 1, 1, 6, 6, 6, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

24

3

0

[ 0, 0, 0 ]

[ "OMol25_train_data0020_969128" ]

null

data/MD/7364/MD_4982166490406966243887364.json

null

{"basis_set": "def2-TZVPD", "charge": 1, "composition": "C5H16N3", "data_id": "biomolecules", "homo_energy": [-14.58149331501743], "homo_lumo_gap": [11.671888652975941], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [33.000007154181, 33.000007154181, 66.000014308363], "lowdin_charges": [-0.166793, -0.146895, 0.067257, 0.069421, 0.040268, 0.073088, 0.075924, 0.038454, -0.181182, -0.066993, -0.435139, 0.10714, 0.228258, 0.196182, 0.11413, 0.128298, 0.07802, 0.082496, 0.108653, 0.123069, 0.137283, 0.117831, 0.131329, 0.0799], "mulliken_charges": [-0.921549, -0.651317, 0.344092, 0.335839, 0.250594, 0.299698, 0.287388, 0.18813, -0.700541, -0.95161, 0.753135, 0.069156, -0.355153, -0.439949, 0.403995, 0.361709, 0.399141, 0.311958, -0.137672, 0.182872, 0.225993, 0.203906, 0.243082, 0.297103], "n_basis": 440, "n_scf_steps": 12, "nbo_charges": [-0.61938, -0.6208, 0.21937, 0.23252, 0.16128, 0.2329, 0.2224, 0.18118, -0.23114, -0.64143, 0.67805, -0.53848, -0.76012, -0.78723, 0.20666, 0.23424, 0.24497, 0.22784, 0.44378, 0.42873, 0.42469, 0.40923, 0.42931, 0.22142], "nl_energy": 6.955247551602694, "num_atoms": 24, "num_ecp_electrons": 0, "num_electrons": 66, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/solvated_protein/outputs_240923/spf_2646998_1_1/step2/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "4982166490406966243887364688185089928868634450650308534727429001611979220650835148475515089357836718777266615075900287520339764779784177387547146340950640", "id": "MD_4982166490406966243887364"}

PO_1000818748134131942714836

10008187481341319427148360643501493071358546636169948958215773567176177844289629700119541432120883737549343901041734160387212903522611182214261921752668881

2025-06-19T04:22:58

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-119,028.570151

[ [ -0.08163083457792404, -0.07455495245800553, -0.12134101166787681 ], [ 0.004887667476950185, 0.18016096586239652, -0.042301592160977536 ], [ 0.3232428161195919, -1.1237882414529161, 0.844155914790023 ], [ 0.450781575267683, 0.600425704038697, 0.7572197627062399 ], [ 0.7589887846582867, -0.37775750916902817, 0.27159089238921674 ], [ 0.01235050065172455, 0.05532510482678231, -0.6349920803355219 ], [ 0.4092612385720111, -0.160924124830049, 0.1513250647221348 ], [ -0.7591858854414444, -0.22680972815313621, 0.04984562077968778 ], [ -0.7319850003463916, -0.40845051826226264, 0.38568519783030053 ], [ -0.12615776811430923, 0.6414499206310801, -0.2618671851906752 ], [ 0.45104881575035227, 1.407608329837591, 2.0702808574658516 ], [ -0.43879570849369703, -1.1921452921645062, -2.188812733030643 ], [ 0.12704793551771254, -0.3322095904905615, 0.28305323109815456 ], [ 0.7856178049452263, 1.17133776409288, -2.129243970695151 ], [ 0.46132813838380643, -0.21482514693082755, 0.4375304171108687 ], [ -0.11740706926925376, 0.23518885114139587, -0.5513076026642055 ], [ -0.12006595009230125, 0.47647795352380257, 0.22400825393804683 ], [ -0.42129081410302405, 0.02714761183354708, -0.3310054399455037 ], [ -0.02642790858254871, -0.19729680407756123, 0.34917748423460865 ], [ -0.04941655505188481, -0.3261562361747372, -0.5500687936459286 ], [ -0.41071889990782495, 0.029360354802517554, -0.09897102408770628 ], [ -0.1212135363635595, -0.031516533497688494, 0.27687697804198397 ], [ 0.38478027229364214, 0.12593331079145928, 0.043979597054274115 ], [ -0.14385030162779544, -0.1335169858238963, 0.36906126629302155 ], [ 0.024732934407112286, -0.03401204641358952, -0.3467117961176201 ], [ -0.2063953217844167, -0.42765043825043914, 0.7995831641918602 ], [ -0.4336717566184661, 0.26481336110255727, -0.059155843136754746 ], [ -0.01703340545752044, 0.01164848659180531, 0.026727030746814043 ], [ -0.1326361772367034, -0.1708921896914045, -0.022154066320457595 ], [ 0.11513961322089902, 0.21151644544595763, -0.020243839372180418 ], [ 0.2474887524791034, 0.013199376135254206, -0.07620040718283383 ], [ 0.036349745005589865, 0.10516316656260778, 0.06345627060753165 ], [ -0.32417540672834483, -0.026472337248514888, 0.08366915389532359 ], [ 0.02853518489191661, 0.20007462414178898, 0.08719269677649752 ], [ 0.0070920286489849094, 0.030939577904933305, 0.016646454402664573 ], [ -0.0020264922419687514, -0.019700513811302403, 0.014339043408180525 ], [ -0.0077917801379521695, -0.014783690022311913, -0.01153314689532136 ], [ 0.09140061594857864, 0.08488436018480583, 0.05885805794623377 ], [ 0.009576382976327302, -0.02478415078593441, -0.02760593671752453 ], [ -0.11029832844846445, -0.0011179157385470492, 0.034907150335433526 ], [ -0.06617387543119646, -0.0688967253057045, -0.039333613292649186 ], [ -0.03357927829695604, -0.0654093835597623, 0.015411347773218323 ], [ 0.00046511259683339743, -0.0010372345152820852, -0.016053763657379694 ], [ -0.02131254419252188, -0.008333974413354199, -0.010829127374785589 ], [ 0.02798095785281541, -0.05862809846220515, -0.050476363854619614 ], [ 0.14642994104545648, -0.001146454985782266, -0.02333481982498921 ], [ 0.00015868849904122329, 0.0016571275340578292, -0.041328840917826924 ], [ 0.009631096055711571, -0.07913223633799757, 0.05121946414614415 ], [ 0.07118516155743215, -0.0912781285847691, -0.03646287355318892 ], [ -0.14410458374955787, 0.06989009679775841, -0.19766436901312398 ], [ 0.0169358577962498, 0.0921338432032218, -0.06277117440768518 ], [ 0.03343169696440636, -0.19478751004767994, 0.06977167177724902 ], [ -0.048905573971206706, -0.030849537865457872, 0.2636525079379896 ], [ 0.06566263724018291, -0.05886906226859115, 0.009885995242279084 ], [ 0.038163709844273655, 0.046426464694707535, -0.2613017995630154 ], [ 0.06776981070541661, -0.06870857196222042, -0.04715151584068332 ], [ 0.06289870113406956, -0.045211412671426573, 0.050954126279957275 ], [ 0.023781574743871308, 0.032304628097917204, 0.02151576420166346 ], [ 0.004650971702132703, 0.000982984234501628, 0.021131127139826664 ], [ 0.0772161472740721, -0.044626846612741994, 0.08597769617528364 ], [ -0.060151734310096086, 0.030867689855140813, -0.02151576420166346 ], [ 0.03395147121855694, 0.0010277728549374367, -0.11750451408639023 ], [ -0.05888212347363212, 0.045513774425918606, -0.07271980172768046 ], [ -0.006687902623720821, 0.04807037675752311, -0.03867242835399978 ], [ -0.017052688732679372, -0.009750035296891852, 0.0019536271729015406 ], [ -0.010821156954386565, 0.0034003870304922133, -0.015663521590230038 ], [ -0.04056794859108908, 0.018470703654766468, 0.025071188764433473 ], [ -0.024541644317535704, -0.00010464390652912811, 0.13380777761329293 ], [ -0.01877177985758123, -0.0031709931892015793, 0.019370024186111882 ], [ -0.0020547229568014256, -0.01167867134518742, 0.0014316417698660717 ], [ -0.041801718246790985, 0.06853995900423074, 0.04439272194127903 ], [ -0.03937367108291266, -0.006971083947188099, -0.019285691996083494 ], [ -0.14292527006290479, 0.014468986971718173, -0.09501101070106838 ], [ 0.156068390456762, 0.014269057974870384, 0.10925296924658208 ], [ 0.2105509447142668, -0.11503373518475972, -0.0239231396945714 ], [ 0.039211948681913106, 0.0034603451607197137, 0.09211332579845269 ], [ -0.23967640351431505, 0.19348303504972864, -0.010889548303616907 ], [ -0.02680118136755851, 0.04871603223191119, 0.13132537732449998 ], [ 0.007721640438440754, 0.007753676386238122, 0.04647557276877895 ], [ -0.011524919364586885, -0.016518156345273826, -0.0013222156110975288 ], [ 0.0053026949804374545, 0.009107105192059574, -0.0012660112917676335 ], [ 0.06712261256901583, -0.050688274193099486, 0.09690596529541967 ], [ 0.004321819050686536, -0.007052999300063235, -0.054942833180031674 ], [ -0.09557274536196479, 0.062032290725662055, 0.023244676941379598 ], [ -0.06004359370300481, 0.022638616458651197, -0.0753481378428762 ], [ -0.05831442385295322, -0.003982947628560269, -0.02979970494373862 ], [ 0.01031886620304675, 0.010381395436628775, -0.01230658620642928 ], [ -0.013493098982475032, 0.01596835160394241, -0.013818703511291955 ], [ 0.010609143771772514, -0.029611088801650736, -0.06226255874209322 ], [ 0.11095097732397682, -0.09806758979099363, -0.011804141188888194 ], [ 0.02613341440432153, 0.0004942689088737, -0.018482633574331456 ], [ 0.0007240227046339675, 0.0069968464028004294, -0.009800377500573436 ], [ 0.006516615718242431, -0.07238535260332399, -0.07010709792088023 ], [ 0.046024087019724526, 0.036909577050003924, 0.030464232316748902 ], [ 0.08087359321794961, 0.07159900635337635, 0.1540129475910213 ], [ -0.1356867913668462, -0.145192983221595, -0.14738428318858873 ], [ 0.06183256741708262, -0.0881046671363472, -0.20628594704771522 ], [ -0.07724057275594007, -0.0018080513009683897, -0.060748847353150746 ], [ -0.06744785714336311, 0.11073932409583243, 0.28936765524859714 ], [ -0.10487232335114402, 0.020315161779234914, -0.025550853806253472 ], [ -0.06582970753615987, 0.024240516692653848, -0.004831977378291195 ], [ 0.011898397837865044, 0.04080078771087478, 0.013337701495727597 ], [ -0.015231936181139634, -0.011720528907799071, 0.002331733632217845 ], [ -0.0593732556364133, 0.028950983726410237, -0.12891964733773895 ], [ 0.0645541317399134, -0.03085082341713513, 0.011616759176410483 ], [ -0.041269191320001966, 0.050003640791856825, 0.09812657090194642 ], [ 0.05624478849669555, -0.0003815003157442759, 0.07716863328408048 ], [ 0.035453664064471146, 0.03216182901760694, 0.0465989857297961 ], [ 0.001236443603190607, -0.017573799960574305, 0.004362236795419654 ], [ 0.0033296816882428027, 0.0009288367978553517, 0.025239904566557336 ], [ 0.06424235974714383, -0.025280013778887913, -0.010335475530716976 ], [ 0.04720448056978651, -0.04652077276575148, -0.1294869870039482 ], [ 0.010069469177657919, -0.020043344732594635, -0.0005346866536068177 ], [ -0.00044624069821119105, -0.013521021164905162, 0.008368272932103548 ], [ 0.08422641483638314, 0.003932502580744507, -0.024279803151910976 ] ]

null

2.553998

0.272647

null

CO_1300839151938521412546361

13008391519385214125463612661026348148024949791408559158561415824341132454457276429229719249964938698842747207012007811787905099911251272131464782155758528

3418754340481246356109462487439282981471958599725956362709487263197683809534539733373393620076890167165893905141141432568734311615721588152399776367965882

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 1.614155, 1.183352, -0.380118 ], [ 0.633623, 1.319371, 0.494974 ], [ -0.746015, 0.863349, 0.157736 ], [ -1.245692, -0.370687, 0.933669 ], [ -2.708478, -0.282922, 0.752234 ], [ -3.618005, -1.454233, 0.794702 ], [ -2.81693, -2.603672, 0.666992 ], [ -3.320878, -3.443417, -0.351875 ], [ -3.045247, 0.939409, 0.551721 ], [ -4.44783, 1.322352, 0.402688 ], [ -4.592051, 2.841694, 0.44175 ], [ -4.342329, 3.447742, 1.46428 ], [ -5.17209, 3.715281, -1.159749 ], [ -1.885631, 1.823236, 0.48714 ], [ 2.555188, 1.692127, -0.310897 ], [ 1.477084, 0.537603, -1.231506 ], [ 0.817625, 1.773501, 1.452842 ], [ -0.716442, 0.626014, -0.898948 ], [ -1.098333, -0.086997, 1.984019 ], [ -0.753926, -1.321455, 0.835161 ], [ -4.27972, -1.402633, -0.064542 ], [ -4.220397, -1.464997, 1.700014 ], [ -2.928318, -3.123074, -1.177692 ], [ -5.016588, 0.952839, 1.242709 ], [ -4.858015, 0.894302, -0.500823 ], [ -1.731186, 2.517575, 1.301569 ], [ -1.985263, 2.466275, -0.384746 ], [ -0.285469, -5.189254, -4.271164 ], [ 1.082551, -4.886826, -3.677767 ], [ 1.182667, -3.545508, -3.131135 ], [ 2.546531, -3.129785, -2.848873 ], [ 3.328673, -3.896525, -1.777091 ], [ 0.198374, -3.203748, -2.130954 ], [ 0.090034, -4.080813, -0.875432 ], [ -0.569985, -4.4279, -4.998544 ], [ -0.261288, -6.151339, -4.781732 ], [ -1.062311, -5.24738, -3.506356 ], [ 1.823218, -4.978531, -4.474852 ], [ 1.327779, -5.661492, -2.935432 ], [ 2.540955, -2.065787, -2.592516 ], [ 3.106055, -3.192267, -3.786445 ], [ 2.981771, -3.661921, -0.770902 ], [ 4.382187, -3.613896, -1.823187 ], [ 3.275651, -4.975741, -1.920035 ], [ -0.784781, -3.194995, -2.620544 ], [ 0.365539, -2.163663, -1.827361 ], [ 0.067287, -5.144473, -1.109962 ], [ -0.835717, -3.843379, -0.349123 ], [ 0.907, -3.899943, -0.178555 ], [ -0.619093, 1.87157, 4.498122 ], [ 0.055206, 1.917264, 5.859281 ], [ 1.019647, 0.853552, 6.037532 ], [ 1.445864, 0.681699, 7.417885 ], [ 2.207279, 1.83167, 8.085389 ], [ 2.065888, 0.778786, 5.033212 ], [ 2.94083, 2.018403, 4.807792 ], [ -1.047557, 0.882408, 4.311702 ], [ -1.429895, 2.60151, 4.455407 ], [ 0.077939, 2.107242, 3.690029 ], [ -0.717972, 1.80659, 6.622945 ], [ 0.492435, 2.917165, 6.00371 ], [ 2.045496, -0.22898, 7.484294 ], [ 0.550025, 0.477209, 8.012211 ], [ 3.226649, 1.917982, 7.712393 ], [ 2.275683, 1.648263, 9.158636 ], [ 1.706504, 2.790858, 7.950983 ], [ 1.597917, 0.518899, 4.076666 ], [ 2.704871, -0.07496, 5.266342 ], [ 2.349487, 2.931038, 4.716528 ], [ 3.506015, 1.902449, 3.880283 ], [ 3.665991, 2.159617, 5.60606 ], [ 7.527876, -4.840397, -3.153573 ], [ 8.300118, -5.937288, -2.43487 ], [ 8.77282, -5.534475, -1.125721 ], [ 9.762763, -6.436081, -0.562379 ], [ 9.333886, -7.873572, -0.245716 ], [ 7.754546, -5.055378, -0.211327 ], [ 6.574898, -5.983615, 0.105898 ], [ 8.109069, -3.918363, -3.192076 ], [ 7.314689, -5.149264, -4.177512 ], [ 6.572136, -4.628332, -2.670687 ], [ 9.17193, -6.189264, -3.043359 ], [ 7.675623, -6.844218, -2.396806 ], [ 10.172845, -5.979972, 0.342252 ], [ 10.600671, -6.479721, -1.264992 ], [ 8.692081, -7.924448, 0.63289 ], [ 10.216479, -8.478737, -0.030832 ], [ 8.814437, -8.341435, -1.082358 ], [ 7.348353, -4.124266, -0.618474 ], [ 8.239221, -4.758515, 0.721459 ], [ 6.14473, -6.42635, -0.793735 ], [ 5.78445, -5.410278, 0.596531 ], [ 6.85383, -6.78664, 0.785713 ], [ -6.877149, 6.94604, -0.778505 ], [ -6.984937, 7.239071, -2.267989 ], [ -8.350904, 7.251208, -2.744297 ], [ -8.461242, 7.21678, -4.192651 ], [ -7.903622, 8.402221, -4.988588 ], [ -9.248016, 8.166287, -2.05839 ], [ -8.871179, 9.652367, -2.022919 ], [ -7.412149, 6.029576, -0.523662 ], [ -5.829754, 6.815263, -0.502182 ], [ -7.274255, 7.758295, -0.169722 ], [ -6.448353, 6.452264, -2.809007 ], [ -6.452649, 8.178835, -2.48316 ], [ -9.511703, 7.073741, -4.456866 ], [ -7.953921, 6.309052, -4.537227 ], [ -8.531058, 9.286973, -4.895942 ], [ -7.868855, 8.145892, -6.04908 ], [ -6.889812, 8.662839, -4.683282 ], [ -9.3564, 7.821271, -1.026396 ], [ -10.244771, 8.058068, -2.490611 ], [ -7.82975, 9.807821, -1.737751 ], [ -9.489743, 10.166845, -1.28542 ], [ -9.041464, 10.142895, -2.979426 ] ]

[ false, false, false ]

C33H73BrN5O3

BrC33H73N5O3

A73B33C5D3E

[ "Br", "C", "H", "N", "O" ]

[ 0.008695652173913044, 0.28695652173913044, 0.6347826086956522, 0.043478260869565216, 0.02608695652173913 ]

[ 6, 6, 6, 6, 6, 6, 8, 8, 7, 6, 6, 8, 35, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

115

5

0

[ 0, 0, 0 ]

[ "OMol25_train_data0008_973403" ]

null

data/MD/6794/MD_2302327120927929636826794.json

null

{"basis_set": "def2-TZVPD", "charge": 1, "composition": "Br1C33H73N5O3", "data_id": "elytes", "homo_energy": [-9.290266513965246], "homo_lumo_gap": [5.30782574652705], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [182.000057923962, 182.000057923962, 364.000115847925], "lowdin_charges": [0.060071, -0.126683, -0.266134, -0.009519, -0.098802, -0.087255, -0.132997, 0.015478, 0.027685, -0.093321, -0.790341, 0.05955, 0.847892, -0.045036, 0.069547, 0.061518, 0.096469, 0.144753, 0.148944, 0.132901, 0.148362, 0.161749, 0.10335, 0.147168, 0.124024, 0.146178, 0.146307, -0.086764, -0.265394, -0.197268, -0.242412, -0.079881, -0.258704, -0.066907, 0.080743, 0.077072, 0.060831, 0.121759, 0.105739, 0.104542, 0.113898, 0.055815, 0.062101, 0.070973, 0.093541, 0.0998, 0.077909, 0.041716, 0.061151, -0.101008, -0.270178, -0.201293, -0.245171, -0.08099, -0.248031, -0.078242, 0.070333, 0.075122, 0.043267, 0.122225, 0.107471, 0.113311, 0.110996, 0.057117, 0.074172, 0.067642, 0.088769, 0.117028, 0.066214, 0.070647, 0.058043, -0.088055, -0.273609, -0.201902, -0.249264, -0.085033, -0.249017, -0.083373, 0.081495, 0.073391, 0.044156, 0.119053, 0.102524, 0.111509, 0.110243, 0.054488, 0.071378, 0.066078, 0.097206, 0.11471, 0.063765, 0.066367, 0.05434, -0.118142, -0.283047, -0.202423, -0.250876, -0.083527, -0.245008, -0.079118, 0.064741, 0.055378, 0.067971, 0.102726, 0.10537, 0.112436, 0.106497, 0.056707, 0.071571, 0.066241, 0.101006, 0.115642, 0.066233, 0.073802, 0.055807], "mulliken_charges": [-0.940276, -0.34078, 0.789186, -0.2756, 0.797832, -1.030958, -0.174535, -0.391072, 0.205135, -0.466591, 0.094786, -0.45475, -0.091036, -1.281954, 0.344845, 0.182507, 0.194694, 0.353668, -0.02976, 0.359236, 0.534571, 0.389857, 0.314012, 0.371137, 0.596293, 0.417716, 0.4644, -1.375911, -0.379398, 0.205974, -0.840186, -0.674569, -0.373325, -0.776905, 0.331937, 0.440828, 0.237423, 0.478822, 0.267297, 0.231581, 0.406584, 0.202304, 0.285266, 0.294606, 0.360697, -0.147155, 0.357471, 0.271487, 0.225829, -1.09371, -0.59539, 0.124084, -0.69475, -0.982162, -0.494474, -1.043773, 0.294661, 0.478292, 0.062145, 0.526451, 0.290761, 0.359463, 0.414729, 0.228804, 0.399349, 0.278596, 0.146656, 0.373972, 0.234003, 0.39528, 0.312145, -1.141537, -0.363068, 0.093886, -0.709745, -0.967266, -0.742165, -0.888526, 0.338445, 0.453913, -0.023259, 0.484625, 0.255008, 0.355825, 0.408896, 0.223198, 0.397635, 0.275011, 0.363612, 0.357154, 0.215693, 0.360085, 0.270143, -1.493217, -0.240035, 0.0979, -0.680801, -0.976318, -0.705308, -0.945179, 0.318902, 0.412991, 0.369862, 0.381638, 0.236741, 0.368777, 0.364374, 0.224939, 0.396096, 0.275994, 0.361675, 0.348682, 0.252043, 0.372982, 0.261347], "n_basis": 2240, "n_scf_steps": 15, "nl_energy": 37.272297083229866, "num_atoms": 115, "num_ecp_electrons": 0, "num_electrons": 364, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/pyrroline_mol2152_solv3_1_1/step3/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "2302327120927929636826794175183287891409049590176862302342920534591949234488621629475783303900848238460520702474586811610574390718312113897885826804248225", "id": "MD_2302327120927929636826794"}

PO_1000828893092225796130014

10008288930922257961300144408612643296469440366889936202059541067977724455028725635511204597712051655306094065502910599933346344154677561472476989747652382

2025-06-19T04:23:02

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-38,766.931377

[ [ -0.3845960784493241, -0.48743558464424724, 0.3260903645067943 ], [ 0.017382201338595173, 0.3416795297880115, -0.3272440700040363 ], [ 0.5032210793776158, 0.10649155282175617, -0.6498692556758043 ], [ -0.35008420954361513, 0.047407289202391366, 0.24673757892304563 ], [ 0.11943248164781362, 0.03287649290603043, 0.0176537612749 ], [ -0.25770189491221207, -0.9926777569467874, 0.3363100375424235 ], [ 0.6669453928710771, -0.5882403196444002, 0.10192871854261656 ], [ 0.43401854703892423, 0.9027973829896718, 0.14032187365024792 ], [ 0.3060727308077449, -0.24089520934849357, -0.059420306827801084 ], [ 0.04796413876691419, 0.43014754525042, -0.2701294772425053 ], [ -0.19850990206229274, -0.4524776807285954, 0.26401822167913713 ], [ 0.21583615619189347, 0.3051509388330809, 0.07184197562037886 ], [ 0.4423102010910631, 0.491359139785318, 0.2730540044641422 ], [ -0.18629088763611854, -0.3168985671702367, -0.30541226577803476 ], [ -0.2993334575390007, 0.09140524393461678, -0.11206498498542501 ], [ -0.3203970675047375, 0.597346499239252, 0.5303127440021685 ], [ 0.3227004161559215, -0.3830117645622664, -0.00795427386995809 ], [ 0.5232627786040637, 0.4318107405883945, -0.13316129938583143 ], [ 0.20221285653554538, -0.2328226133021603, 0.32658797585002886 ], [ -0.6318030380007716, 0.07724736046879602, -0.24170017038672797 ], [ 0.8632998875692052, 0.15455503902228918, 0.4271988496572506 ], [ 0.5911413984034437, -0.31058558283767257, 0.10776923692275334 ], [ -1.2277473088925335, 1.2608915565019039, -0.6281924375600135 ], [ 0.7237270277481972, 0.43219254943654134, 0.3757609445701061 ], [ -0.9855618684586727, -0.5828297411672068, -0.2654348996274799 ], [ 0.3694152558028724, -0.13904259546517095, 0.5296255909196385 ], [ -0.7760594196923807, 0.24673536777416075, 0.06524719836015891 ], [ 0.19897228928957036, 0.5832124756125612, 0.171332362585699 ], [ -0.4907545705425352, 0.07748750152210855, -0.21502934395924386 ], [ -0.34521392272534146, -0.06998013683723384, -0.44149876087237533 ], [ 0.07988613526361112, -0.27293604224223666, 0.05449463844327104 ], [ -0.16026365980033885, 0.16926930925402892, -0.3495737426836079 ], [ 0.11725897371603317, -0.30985374397884086, 0.017340549464251884 ], [ 0.43633464836274666, -0.1309637773487197, 0.31836970108762824 ], [ -0.25137394675812463, -0.40776485641967813, 0.25230478901659653 ], [ 0.05296647745347614, 0.028543926643321987, 0.25305524266371504 ], [ -0.054793092120664195, -0.18721525071413705, 0.2412560894153346 ], [ -0.17510427405091994, -0.09323556099063533, -0.27301163268085965 ], [ -0.03134241837852013, 0.07840728803615599, -0.04562628590871257 ], [ -0.08750991950837868, 0.053819569546507205, -0.2778412960661318 ], [ 0.22324273362527086, 0.289389149672641, -0.04752448009329058 ], [ -0.16042522793513717, 0.045049021783554834, -0.13475682328351485 ], [ -0.04394463004865258, -0.43150693901602394, 0.06675684740580123 ], [ -0.6739250128814022, -0.32515150040585633, -0.2983910453154334 ], [ 0.509052084675341, -0.409503847884544, -0.23285783741811727 ], [ -0.16843313502107063, 0.4915397855070069, -0.29758377028418 ], [ 0.2945131529699391, -0.40178297877710967, 0.09890916334099645 ] ]

null

1.868646

0.595903

null

CO_4727735634905815140115339

472773563490581514011533926344593924798480557948680425554123150750492295685547134891990757250928984783637195094495627043317561044868236167479065020048238

11890006679051962214752966873577899441894491586642675371727649059382056067745239488826656604918637969075700996098663298318464486194607236291169361736394520

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 4.960801, -0.364622, -0.751396 ], [ 3.795723, -0.672105, 0.09098 ], [ 1.450354, -1.403052, 0.249713 ], [ 2.587631, -0.919558, -0.689293 ], [ 1.158283, -0.346275, 1.221908 ], [ 0.178063, 0.572972, 0.818675 ], [ -1.087337, 0.074853, 0.523144 ], [ -1.385266, -1.255708, 0.832229 ], [ -2.473874, -1.963053, -1.241747 ], [ -3.202906, -2.94145, -1.906426 ], [ -3.565934, -4.116981, -1.286691 ], [ -3.166359, -4.350092, 0.023282 ], [ -4.766661, -5.56394, -2.28561 ], [ -2.437387, -3.381853, 0.713996 ], [ -2.097968, -2.184523, 0.084079 ], [ -2.173303, 0.925006, 0.007173 ], [ -3.31498, 0.543807, -0.161382 ], [ -1.862788, 2.369984, -0.134189 ], [ -2.847552, 3.197205, -0.683125 ], [ -1.415785, 5.09915, -0.261964 ], [ -2.624932, 4.560462, -0.756441 ], [ -0.449801, 4.280474, 0.295273 ], [ -0.641853, 2.884753, 0.337025 ], [ 0.439717, 2.026256, 0.827667 ], [ 1.498661, 2.532459, 1.197544 ], [ 3.523359, 0.425129, 1.018005 ], [ 2.393283, 0.018331, 1.966999 ], [ 5.096508, -1.234844, -1.420627 ], [ 4.450464, 0.593777, 1.602988 ], [ 5.840687, -0.250917, -0.090815 ], [ 4.822515, 0.565879, -1.337241 ], [ 1.777454, -2.296763, 0.808027 ], [ 2.229508, 0.023882, -1.169466 ], [ 0.557612, -1.610649, -0.358387 ], [ -2.156955, -1.059009, -1.771719 ], [ 2.774512, -1.646492, -1.489339 ], [ -3.424775, -5.279866, 0.494049 ], [ -2.126161, -3.530599, 1.749746 ], [ -0.765909, -1.647045, 1.530053 ], [ -3.486469, -2.767387, -2.927774 ], [ -3.778437, 2.715472, -0.981536 ], [ -3.367931, 5.229699, -1.155034 ], [ -1.252984, 6.180177, -0.320463 ], [ 0.495537, 4.697641, 0.687425 ], [ 2.101919, 0.826123, 2.657792 ], [ 2.692777, -0.885121, 2.539324 ], [ 3.234062, 1.364295, 0.503501 ] ]

[ false, false, false ]

C21H20IN3O2

A21B20C3D2E

[ "C", "H", "I", "N", "O" ]

[ 0.44680851063829785, 0.425531914893617, 0.02127659574468085, 0.06382978723404255, 0.0425531914893617 ]

[ 6, 7, 6, 6, 7, 6, 6, 7, 6, 6, 6, 6, 53, 6, 6, 6, 8, 6, 6, 6, 6, 6, 6, 6, 8, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

47

5

0

[ 0, 0, 0 ]

[ "OMol25_train_data0022_950267" ]

null

data/MD/7752/MD_3040847148163165673707752.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C21H20I1N3O2", "data_id": "orbnet_denali", "homo_energy": [-7.647896099078536], "homo_lumo_gap": [6.253339776715739], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [103.999988066247, 103.999988066247, 207.999976132493], "lowdin_charges": [-0.095842, -0.232018, -0.133045, -0.175764, -0.086768, -0.074479, -0.093812, 0.089193, -0.019322, -0.148633, -0.713744, -0.150922, 0.800665, -0.015451, -0.257198, -0.290237, 0.113572, -0.082669, -0.002917, -0.060795, -0.052249, -0.003443, -0.084462, -0.258329, 0.074296, -0.19315, -0.122681, 0.086314, 0.129345, 0.086237, 0.087439, 0.131947, 0.131958, 0.115062, 0.121006, 0.12044, 0.085741, 0.118063, 0.139212, 0.092116, 0.123203, 0.101473, 0.108956, 0.127805, 0.122693, 0.129346, 0.111849], "mulliken_charges": [-1.052926, -0.175517, -0.546505, -0.699582, -0.068437, 0.847086, -0.667053, -0.21301, -0.055443, -0.60924, -0.310375, -0.403035, 0.055001, -0.599055, 0.196031, 0.579092, -0.647483, 0.185443, -0.609508, -0.476292, -0.527053, -0.596347, 0.292551, 0.604682, -0.673629, -0.470126, -1.085889, 0.353886, 0.458429, 0.321106, 0.355705, 0.333862, 0.27839, 0.237735, 0.405459, 0.507761, 0.385002, 0.374873, 0.387515, 0.367054, 0.482648, 0.424563, 0.367547, 0.401576, 0.508537, 0.438329, 0.336639], "n_basis": 1207, "n_scf_steps": 18, "nbo_charges": [-0.40905, -0.44364, -0.22586, -0.23676, -0.44863, 0.06248, 0.12161, -0.62172, -0.26127, -0.21557, -0.16284, -0.22226, 0.12053, -0.26596, 0.25457, 0.49793, -0.51812, -0.13227, -0.16562, -0.19909, -0.188, -0.18095, -0.06511, 0.49695, -0.54473, -0.253, -0.21577, 0.20186, 0.20523, 0.20348, 0.16952, 0.20601, 0.16014, 0.21873, 0.22345, 0.20814, 0.22534, 0.2155, 0.40501, 0.22326, 0.24474, 0.2192, 0.22002, 0.24222, 0.23119, 0.20276, 0.19638], "nl_energy": 20.701735710296187, "num_atoms": 47, "num_ecp_electrons": 28, "num_electrons": 208, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "orbnet_denali/orbnet_CHEMBL3187093_conformers_e204d1c99e0a36e24aee55fd86697b52763eb1127ffcd560fa2d58160b605d4a_2283286_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "3040847148163165673707752342113482292966206247407968594822952285101163851956664094778831453694207561792950905470177525166416547236890307083340593917956766", "id": "MD_3040847148163165673707752"}

PO_1000856446097370358997918

1000856446097370358997918428246535620676736976009975479351275478655173417740289766154605748867772537711283447715655336692604317591203622766387325177285977

2025-06-19T04:23:03

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-41,444.566434

[ [ -0.7202621574455734, 0.0866920001092375, -0.18911349632078212 ], [ 0.6057038706931324, -1.1130160383064, 0.20161178399332472 ], [ -1.60099150323303, -0.9973135077170615, -0.2327772076169194 ], [ -0.09956325203438735, 0.6158133462389866, -0.2925429678914344 ], [ -4.1487686254172775, 2.308103186929152, 0.40664200416269036 ], [ 2.284149039728126, -1.0826595866422726, -0.25081545168745495 ], [ 2.49425322952351, -2.199686803292065, 0.43188026322310086 ], [ 1.5846513186619562, 0.9790850534203582, -0.41303762375706893 ], [ -0.525776700619983, -0.32381406386289996, -0.054079045297045776 ], [ 0.09570896241768748, 1.323041963715673, 0.5181803757590417 ], [ 0.6001958988208697, 1.1662033221159624, -0.302309921048399 ], [ 0.16535711838978515, -0.580301935193173, 0.0244422454618498 ], [ -0.4341948218849105, -0.6403811643886714, -0.1162476559225647 ], [ 0.10645560879685992, 0.6467317382522787, 0.6608585113675097 ], [ -0.05134071738034351, 0.178002164641804, -0.7214988067370325 ], [ -0.5491166626516814, 0.14023111370183322, 0.8954005757490416 ], [ 0.2189367525712482, -0.5071799614787778, -0.5166348855326374 ], [ -0.2603190210167821, 0.10213476676544811, 0.045595792622927914 ], [ 0.350641059108138, -0.02667792267274263, -0.03213539807512243 ], [ -0.38719962912818223, -0.2014331437322524, -0.24008135229265257 ], [ 0.05753106008289684, 0.0536689028899321, -0.1460588794093316 ], [ -0.2536758041693629, -0.03985662713702646, -0.0017674278679669102 ], [ 0.4104442032254277, -0.10446794021554448, 0.08421510198162324 ], [ -0.1076295745885356, -0.07068770448039886, 0.18975694064628532 ], [ -0.058707339867591586, -0.05397964644135988, 0.06074920730762038 ], [ 0.07820807894824745, -0.07515803046084268, 0.15775066338162708 ], [ 0.09684539010038709, 0.04747933151838513, -0.0819703230648554 ], [ -0.23826486777268133, -0.1502375394252382, 0.01766677105787389 ], [ 0.00028554673855343897, 0.09075166946189678, 0.00946284305219152 ], [ 0.11219503139309682, -0.02327918114839731, 0.1314041559312826 ], [ 0.12104564331450911, 0.07495784435365944, 0.05109491989965101 ], [ 0.04756057838438808, 0.06989467336172947, 0.032445164607275485 ], [ 0.025667016255810866, 0.00518776666049023, 0.000041137653672384514 ], [ 0.047780304877065714, -0.048233179021931576, 0.012364281765704798 ], [ -0.00745697105912605, 0.15164444718083378, -0.045819170082368965 ], [ -0.1432330825565084, 0.13033262289725114, -0.1588870910643267 ], [ 0.011258861589460737, -0.024536707799095014, -0.06072185076792824 ], [ 0.01688114471686553, 0.02399924435386531, -0.03738322570997434 ], [ 0.006905315123379374, 0.09962053621712615, 0.0041277521694870626 ], [ 0.009097283577245293, 0.07369980348229084, 0.08405121985380587 ], [ -0.09640197761586587, -0.011524970786653975, 0.11279826366213525 ], [ -0.1668214645943208, -0.049410538670035226, -0.34743679584152876 ], [ 0.1724563461281627, -0.13278206164103912, -0.1536284133733187 ], [ 0.014071185860706213, 0.11983527069933336, -0.17086858696260995 ], [ -0.17265771494288906, -0.08445488308046614, 0.31841037594269683 ], [ -0.060964305814259864, 0.20376950535050836, 0.01630784009087376 ], [ -0.005953698349802939, 0.07143394151801591, -0.032358621268362205 ], [ -0.00837917441032673, 0.05075599705545765, -0.01562217824828929 ], [ -0.02837778194455265, -0.04537642608471992, -0.013857167217475633 ], [ -0.0350812140325348, 0.17371284433751863, -0.17743847594235815 ], [ 0.092688635885061, -0.050039481972618885, 0.07191710326039806 ], [ -0.08532874968860177, 0.013181069879369994, 0.18861243969905248 ], [ -0.01134159969540932, -0.0539865884204171, 0.1512797618810281 ], [ 0.05970724196216597, -0.010508356520275172, 0.04435353832615608 ], [ -0.013843386103495385, 0.00798646408395673, 0.0363295361332233 ], [ -0.041892632461406946, 0.003556350159977641, 0.010816271858012969 ], [ 0.09519957542108917, -0.05952474504606185, 0.0018251234272424295 ], [ 0.18450273667511416, -0.09950499083237384, -0.14922020524992013 ], [ -0.00018352535744592543, -0.022658105422078488, -0.041229956282811925 ], [ 0.010768449335618824, -0.040113634628344684, -0.01502938465887023 ], [ 0.08983034028583663, -0.05011250130788737, 0.04607036688010596 ], [ 0.027675767884633405, 0.156579320115373, 0.1456444175485823 ], [ -0.16061908912806824, -0.17720368278402301, -0.16242554634495687 ], [ 0.4084068095052357, 0.18784547956839798, 0.1263965207718103 ], [ 0.08601040060995317, -0.17203201123053208, 0.040479399791559276 ], [ 0.11813762257640822, 0.18640987829936592, 0.12783165924223855 ], [ -0.21700312858244486, -0.19372770124494512, -0.38594919872274297 ], [ -0.047044866473537665, 0.2146942263480152, -0.012157770744269429 ], [ -0.09327315052167849, 0.07275178625341074, -0.05454117541398793 ], [ -0.0062023240441854135, 0.037324707397625376, -0.04634609200384512 ], [ 0.06404654451566327, -0.12148031404762492, -0.10697867406330429 ], [ 0.1447648945130667, 0.22632394388533247, 0.03377401366502769 ], [ -0.04647156184754589, -0.023216137694144382, 0.08565877651518848 ], [ -0.1419354981155472, 0.007551279130169993, -0.11099309199692393 ], [ -0.11753845265066995, -0.0802292232952388, -0.029300396672290053 ], [ -0.07842893672640107, -0.046021464494302916, 0.018075062270572307 ], [ -0.012714671730859333, -0.022229862447348963, -0.013349168616688776 ], [ -0.006848390895110212, 0.0007550302110895272, -0.06348357572515669 ], [ -0.006599816622794828, -0.08712425400520009, 0.1183867624914616 ], [ 0.11950966617051642, -0.07672758621464543, 0.2066475470234955 ], [ 0.04632110087923915, -0.021710036771131296, -0.009767878754172251 ], [ 0.021468455899940217, -0.05364334612258814, 0.007966255211590171 ], [ -0.05491624797134589, -0.053499004380265155, 0.0765414383317779 ] ]

null

4.764974

0.4455

null

CO_2218345285114334455048848

2218345285114334455048848100189937135558432419554064926763543028295622075198513828299065000945405089185820448855917554874627800367580514527441395912646851

11446577307426891123216004614303541141268468255239819233489179486273324655902321880073942312986999892130956863666749671632376531156181954417648350643451669

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 6.558034, 0.963718, -1.649106 ], [ 5.126251, 1.383365, -2.179907 ], [ 4.091991, 0.236945, -2.087197 ], [ 2.775956, 0.260336, -2.426487 ], [ 1.960161, 1.463423, -2.96286 ], [ 2.400692, 2.276454, -3.789191 ], [ 0.753533, 1.675514, -2.513073 ], [ 2.133712, -1.119753, -2.21173 ], [ 1.022723, -1.492764, -2.277138 ], [ 3.194432, -2.024378, -1.920558 ], [ 4.277092, -1.21494, -1.586138 ], [ 5.198905, -1.621072, -0.949807 ], [ 7.251648, 1.832161, -1.718182 ], [ 6.892425, 0.125574, -2.304993 ], [ 6.545828, 0.613088, -0.59572 ], [ 5.272881, 1.600282, -3.267682 ], [ 4.728342, 2.274444, -1.64928 ], [ -1.677865, -0.406228, -3.317188 ], [ -3.19206, -0.384842, -3.482243 ], [ -3.794361, -1.71217, -3.451872 ], [ -5.167702, -1.740575, -3.928242 ], [ -6.214721, -0.954823, -3.134562 ], [ -3.523786, -2.505817, -2.265425 ], [ -3.891426, -1.909469, -0.904966 ], [ -1.21347, -1.081495, -4.038473 ], [ -1.270293, 0.592539, -3.482715 ], [ -1.38314, -0.712739, -2.314171 ], [ -3.405178, 0.071994, -4.454618 ], [ -3.626995, 0.279995, -2.722051 ], [ -5.497523, -2.781679, -4.014316 ], [ -5.171804, -1.360975, -4.956621 ], [ -6.451674, -1.43804, -2.186612 ], [ -7.146045, -0.905344, -3.7069 ], [ -5.899897, 0.071014, -2.93749 ], [ -2.454229, -2.738622, -2.249694 ], [ -4.008039, -3.48348, -2.365083 ], [ -3.523378, -0.889444, -0.783695 ], [ -3.441934, -2.511697, -0.110065 ], [ -4.968613, -1.913753, -0.734967 ], [ -2.057988, -6.352199, 5.261702 ], [ -1.420479, -5.657748, 4.064864 ], [ -2.383048, -4.97546, 3.217514 ], [ -1.84737, -4.596727, 1.915277 ], [ -0.700402, -3.585941, 1.886755 ], [ -3.214336, -3.975201, 3.868622 ], [ -2.51384, -2.833143, 4.608481 ], [ -2.866725, -7.014294, 4.946131 ], [ -1.310419, -6.957503, 5.779599 ], [ -2.455007, -5.635557, 5.983745 ], [ -0.921844, -6.431091, 3.472393 ], [ -0.632331, -4.978832, 4.420288 ], [ -2.660698, -4.226379, 1.284216 ], [ -1.503171, -5.509708, 1.416221 ], [ -1.041889, -2.579517, 2.127373 ], [ -0.275703, -3.544005, 0.880684 ], [ 0.10758, -3.856257, 2.568862 ], [ -3.865931, -4.488185, 4.584755 ], [ -3.906607, -3.549234, 3.135984 ], [ -1.733534, -3.19112, 5.282849 ], [ -3.243432, -2.291261, 5.216858 ], [ -2.075024, -2.110185, 3.922169 ], [ 1.79904, 3.222726, 0.078467 ], [ 2.511002, 4.109496, 1.092613 ], [ 3.345671, 5.129715, 0.475755 ], [ 4.273722, 5.75962, 1.40111 ], [ 3.686612, 6.562948, 2.564527 ], [ 2.676342, 6.027696, -0.452533 ], [ 1.465352, 6.812521, 0.057892 ], [ 2.511172, 2.798705, -0.629336 ], [ 1.303958, 2.395387, 0.590493 ], [ 1.033792, 3.762578, -0.479642 ], [ 3.148719, 3.458365, 1.700427 ], [ 1.766997, 4.545412, 1.776318 ], [ 4.961294, 6.401204, 0.840016 ], [ 4.909171, 4.972551, 1.823761 ], [ 3.25816, 7.507527, 2.229562 ], [ 4.480503, 6.809286, 3.276021 ], [ 2.924027, 6.004435, 3.109608 ], [ 2.354497, 5.441668, -1.318937 ], [ 3.406692, 6.732551, -0.863445 ], [ 0.744819, 6.175344, 0.573431 ], [ 0.945215, 7.270047, -0.788058 ], [ 1.754968, 7.623016, 0.727627 ] ]

[ false, false, false ]

C25H50N3O5

A50B25C5D3

[ "C", "H", "N", "O" ]

[ 0.30120481927710846, 0.6024096385542169, 0.03614457831325301, 0.060240963855421686 ]

[ 6, 6, 6, 6, 6, 8, 8, 6, 8, 8, 6, 8, 1, 1, 1, 1, 1, 6, 6, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

83

4

0

[ 0, 0, 0 ]

[ "OMol25_train_data0022_951091" ]

null

data/MD/0810/MD_8943612482118558582990810.json

null

{"basis_set": "def2-TZVPD", "charge": -1, "composition": "C25H50N3O5", "data_id": "elytes", "homo_energy": [-4.676848127394022], "homo_lumo_gap": [7.181492942620881], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [131.000058277026, 131.000058277026, 262.000116554052], "lowdin_charges": [-0.114396, -0.152682, -0.040401, 0.032135, -0.63714, -0.034861, -0.10024, -0.348345, 0.176495, 0.10581, -0.392995, 0.127552, 0.065912, 0.075027, 0.067259, 0.123056, 0.110265, -0.09256, -0.267295, -0.19653, -0.262306, -0.09637, -0.24757, -0.077532, 0.081301, 0.064981, 0.055348, 0.114412, 0.099787, 0.105969, 0.105436, 0.050105, 0.064376, 0.065439, 0.105431, 0.110899, 0.072031, 0.048046, 0.050959, -0.097013, -0.277382, -0.198021, -0.249125, -0.07967, -0.250424, -0.085543, 0.076876, 0.069179, 0.061625, 0.117294, 0.10066, 0.094232, 0.109972, 0.056651, 0.075508, 0.066826, 0.099169, 0.113982, 0.064852, 0.070118, 0.05553, -0.078525, -0.27232, -0.19465, -0.260697, -0.096117, -0.244213, -0.088304, 0.060268, 0.07985, 0.07218, 0.114158, 0.095969, 0.10744, 0.106064, 0.050454, 0.06493, 0.064175, 0.111301, 0.111788, 0.065893, 0.07062, 0.047637], "mulliken_charges": [-1.194504, 0.286191, 0.355568, 0.590793, 0.429345, -0.728108, -0.690227, -0.118798, -0.402267, -0.315134, 0.166122, -0.553084, 0.369456, 0.290859, 0.294357, 0.225663, 0.054585, -1.204341, -0.397778, 0.141362, -0.713182, -0.979635, -0.82931, -0.266207, 0.262144, 0.437481, 0.199944, 0.438886, 0.253171, 0.3529, 0.417131, 0.221638, 0.409242, 0.272591, 0.355591, 0.360741, 0.254959, -0.2071, 0.283463, -1.419834, -0.360216, 0.129443, -0.695612, -1.066633, -0.675333, -0.946101, 0.327641, 0.440773, 0.286936, 0.438146, 0.285526, 0.257777, 0.38503, 0.17738, 0.442101, 0.372816, 0.349317, 0.333651, 0.241125, 0.38048, 0.257968, -0.958454, -0.533209, 0.255803, -0.703143, -0.990659, -0.698984, -0.984074, -0.179577, 0.504142, 0.275999, 0.464334, 0.236402, 0.360126, 0.385062, 0.212559, 0.411101, 0.271473, 0.316666, 0.404313, 0.24697, 0.388784, 0.24748], "n_basis": 1686, "n_scf_steps": 14, "nl_energy": 26.722975329116156, "num_atoms": 83, "num_ecp_electrons": 0, "num_electrons": 262, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/maleic_anhydride_mol535_solv9_-1_1/step2/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "8943612482118558582990810719499903583935887716271079670256891778170135617031324330673905617430966692446167187529796216066324144783986263375627188647773422", "id": "MD_8943612482118558582990810"}

PO_1000859592934998076611167

1000859592934998076611167210550883092039667004550835217248379021447362882925611597185341633424147026114877801347444979868733356178650226138037250188175350

2025-06-19T03:58:34

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-37,224.800839

[ [ 0.7214077382562152, 0.246990112694527, -0.4679024496613243 ], [ 1.8034761768152157, 0.7445191806217635, -0.4622927135182896 ], [ -0.34850663194734627, 0.6535263416652124, 0.7770771138221683 ], [ -0.07730443896326646, -0.4673529020303284, -0.8379957054187849 ], [ -0.4387821330679852, -0.03314512178451111, -0.21039210194902427 ], [ -0.9747737758934251, -0.9466731588904901, 0.5057741335865912 ], [ 0.2107216659770072, 0.12789501122889402, 0.4614206466825022 ], [ -0.5086919245174392, 0.35304426941361156, -0.07458878817815108 ], [ 0.16828745630500327, -0.27784782666865226, -0.23115592126362364 ], [ -0.0011036718259629862, 0.222036834729932, -0.0951161688282684 ], [ -0.1515185145385292, 0.0770680517208515, 0.005823291987661481 ], [ 0.21715688056304536, -0.3422721691112293, -0.037765343090523706 ], [ 0.04907069022863423, -0.019666163870485958, 0.09826510195068816 ], [ -0.08492040705383627, -1.1976320781451275, 0.93200696829148 ], [ -0.10995919991600274, 0.14903230901677153, -0.22121279610480704 ], [ -0.08638495894664024, -0.12011279559542068, 0.06215318400539178 ], [ 0.17989465097693494, -0.018610468833118395, -0.06054434179233191 ], [ 0.29259644684120845, 0.6109255244958353, -0.426729674717117 ], [ 0.03310192724815511, -0.450740077659541, -0.027290153803521892 ], [ -0.9913951877494167, -0.38830607774576814, 0.2937812626890402 ], [ 0.3622447056574403, 0.3351736098597239, -0.1586174337445042 ], [ -0.10522780410094051, 0.2099529574960716, -0.1697637324291039 ], [ -0.10859301843754283, -0.08102991630190469, 0.11595347027674005 ], [ 0.27023880055713967, 0.2466346319447305, -0.08061905398585174 ], [ -0.33104241241174176, 0.02696377794369861, 0.2886407529082061 ], [ -0.2179556709532289, 0.3927185539007352, -0.994255128854788 ], [ 0.07700048312469461, 0.012050658578519958, -0.08189267574354875 ], [ -0.010438062554562486, -0.057513679424220254, 0.007679165811024017 ], [ 0.1762357137931118, -0.07687141373629751, -0.05252527611783982 ], [ 0.20926791271829218, -0.2889678486769687, 0.5439005624322242 ], [ -0.5683543778591694, 0.17995275791274717, 0.13789053547407581 ], [ -0.00436722473592743, 0.5446884513441846, 0.5705689720225552 ], [ 0.1537904443067208, 0.05611011410298558, 0.11151759708124684 ], [ 0.19586696208004334, 0.014157214978948585, 0.019300810083808097 ], [ 0.02767916174106138, -0.32708275897957345, -0.17621092835677418 ], [ -0.028718350294892902, -0.10961590619610667, -0.06488323296929249 ] ]

null

2.005131

0.557781

null

CO_6766279391084809558983313

6766279391084809558983313587578503543790142777661575788806207123772526210429295573733915064314355701723072907943423942553385377842879556496514504017380030

7891855533749625959334818988116026656732090074309663917480438930777684829568046590269744824274003955284268386368537400098328462725902287888098587266647024

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 13.556801, -13.05053, -18.416498 ], [ 16.213729, -14.0278, -18.778072 ], [ 15.711511, -12.69966, -18.062405 ], [ 14.90755, -14.254485, -19.616239 ], [ 16.4002, -15.146366, -17.751922 ], [ 17.430058, -13.58811, -19.595814 ], [ 12.724078, -9.503013, -18.48478 ], [ 13.865734, -10.33631, -18.535965 ], [ 11.817094, -10.083654, -18.640345 ], [ 12.612757, -9.066594, -17.483104 ], [ 12.778386, -8.709066, -19.234724 ], [ 14.629206, -9.78238, -18.345787 ], [ 13.21491, -15.877685, -16.131769 ], [ 13.787473, -15.007122, -17.06807 ], [ 12.283744, -15.467433, -15.727766 ], [ 12.992346, -16.853988, -16.579385 ], [ 13.851916, -16.048941, -15.256091 ], [ 14.732386, -15.313684, -17.226256 ], [ 10.725428, -14.870875, -18.668563 ], [ 11.259541, -13.548546, -18.71019 ], [ 11.483679, -15.584568, -18.351543 ], [ 9.920242, -14.973539, -17.931026 ], [ 10.37817, -15.156734, -19.665974 ], [ 10.489046, -12.971865, -18.715675 ], [ 12.159199, -11.408765, -21.427173 ], [ 13.037353, -12.268152, -20.735517 ], [ 11.680625, -11.898405, -22.282514 ], [ 11.36381, -11.130654, -20.732259 ], [ 12.619655, -10.470357, -21.754154 ], [ 13.761373, -12.488696, -21.337134 ], [ 13.613351, -11.488351, -15.604568 ], [ 12.763069, -12.334864, -16.384006 ], [ 13.167614, -10.486964, -15.565355 ], [ 13.693373, -11.881333, -14.589402 ], [ 14.589343, -11.423185, -16.07226 ], [ 11.953972, -12.487963, -15.891299 ] ]

[ false, false, false ]

C5H20AgO9P

AgC5H20O9P

A20B9C5DE

[ "Ag", "C", "H", "O", "P" ]

[ 0.027777777777777776, 0.1388888888888889, 0.5555555555555556, 0.25, 0.027777777777777776 ]

[ 47, 15, 8, 8, 8, 8, 6, 8, 1, 1, 1, 1, 6, 8, 1, 1, 1, 1, 6, 8, 1, 1, 1, 1, 6, 8, 1, 1, 1, 1, 6, 8, 1, 1, 1, 1 ]

36

5

0

[ 0, 0, 0 ]

[ "OMol25_train_data0029_885525" ]

null

data/MD/9215/MD_1049604836801624713439215.json

null

{"basis_set": "def2-TZVPD", "charge": -1, "composition": "Ag1C5H20O9P1", "data_id": "elytes", "homo_energy": [-3.5644466667178896, -3.3663749878465206], "homo_lumo_gap": [5.814338485984622, 5.614525278407694], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [78.999916254334, 77.999919985828, 156.999836240162], "lowdin_charges": [0.839853, -0.058981, -0.350366, -0.395199, -0.414697, -0.409384, -0.168585, -0.14692, 0.065018, 0.067805, 0.077054, 0.093869, -0.192381, -0.22761, 0.062236, 0.071486, 0.076136, 0.038214, -0.126027, -0.170655, 0.070876, 0.078991, 0.081204, 0.081376, -0.171166, -0.163927, 0.074439, 0.060545, 0.078415, 0.094333, -0.126756, -0.186274, 0.065186, 0.080721, 0.069462, 0.081709], "lowdin_spins": [0.175004, -0.019053, 0.444568, 0.295976, -0.00047, 0.104156, -0.000136, -0.001469, 1e-06, -2.2e-05, -7e-06, -0.000277, -0.00064, -0.004889, 1.5e-05, -5.3e-05, -5.8e-05, -0.000708, 0.000465, 0.005506, 9.2e-05, 0.000162, 7.7e-05, 0.00063, -0.00046, -0.003664, -8.7e-05, -1.7e-05, -4e-05, -0.000789, -0.000676, 0.006608, 6.3e-05, 0.000195, -0.000877, 0.000871], "mulliken_charges": [0.548126, 0.775615, -0.443042, -0.61726, -0.891351, -0.818864, -0.738117, -0.281094, 0.172907, 0.286469, 0.306054, 0.223298, -0.904234, -0.003885, 0.238862, 0.31291, 0.289599, 0.346826, -0.699228, -0.218865, 0.184974, 0.319107, 0.286561, 0.199512, -0.769991, -0.1639, 0.302482, 0.177338, 0.300655, 0.217269, -0.647396, -0.202855, 0.223552, 0.34323, 0.188134, 0.156601], "mulliken_spins": [0.133658, -0.058314, 0.486625, 0.318897, 0.003564, 0.103913, -0.000566, -0.006119, 0.000242, -0.000217, -4.1e-05, 0.001292, -0.00258, -0.000704, -0.000161, 0.000206, 8e-06, 0.009171, 0.000944, 0.004937, -0.001591, 0.000509, 0.000388, 0.000979, -0.000934, 0.003296, -3.2e-05, 0.000188, -1.9e-05, 4.8e-05, -0.002201, -0.000795, 0.000641, 0.001243, -0.000719, 0.004241], "n_basis": 808, "n_scf_steps": 24, "nbo_charges": [1.03538, 2.46524, -1.00692, -1.11271, -1.22617, -1.15454, -0.2458, -0.70158, 0.17119, 0.15044, 0.1568, 0.47539, -0.23679, -0.79969, 0.14109, 0.14554, 0.1597, 0.54148, -0.25493, -0.72609, 0.21615, 0.15112, 0.16404, 0.46472, -0.24129, -0.71586, 0.15381, 0.15743, 0.158, 0.49737, -0.25016, -0.73869, 0.13974, 0.16017, 0.23926, 0.46716], "nbo_spins": [0.15647, -0.04374, 0.46889, 0.30632, 0.00366, 0.10267, -0.00027, 0.00027, -1e-05, -1e-05, -1e-05, -1e-05, -0.00093, -0.0006, 4e-05, -1e-05, -4e-05, 7e-05, 0.0004, 0.00191, 0.0001, 4e-05, -2e-05, 0.00091, -0.00069, -0.00041, -4e-05, 2e-05, 1e-05, 0.0, 0.00013, 0.00356, -5e-05, 2e-05, 0.0002, 0.00114], "nl_energy": 16.323097076055898, "num_atoms": 36, "num_ecp_electrons": 28, "num_electrons": 157, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.761365, "s_squared_dev": 0.011365, "source": "omol/electrolytes/md_based/outputs_241029/1945_Ag+2_3_group_6_shell_59_-1_2/step1/orca.tar.zst", "spin": 2, "unrestricted": true, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "your system is open-shell and RHF/RKS was chosenWILL SWITCH to UHF/UKS", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "10496048368016247134392151474938917217435750697337058140753223293610199382219226889885439018335318946790013751560165190499155277585896636825981125398132998", "id": "MD_1049604836801624713439215"}

PO_1000871889798288442461297

10008718897982884424612971822267347379575002233052118415509710397612042875911800817756093165441638870394174515216968267833861591429275604975088161412738393

2025-06-19T03:58:37

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-63,075.280119

[ [ -0.3725596637833882, -0.721643971232429, -0.8921110546951962 ], [ -0.6443793329490904, 0.06681078915417915, -0.37829790367208205 ], [ 0.1696326061580232, 0.19925742465158705, 0.36271583463612334 ], [ -0.1468658459081825, 0.13482593454168446, 0.20775024183018376 ], [ 1.2595062974365534, -0.6173007295295788, -0.6127385123152443 ], [ 0.5875272498400563, 1.1422087057481352, 1.8219145874118494 ], [ -2.9759175098899244, -2.1437696247848033, -1.3064346929281312 ], [ -0.35087425818239326, 0.6312696883209092, -1.0714193912631658 ], [ 1.8194749702828756, -1.343139661573182, 1.5991208198543454 ], [ -1.2610246882336011, 1.3628014031458981, 0.8887691345549862 ], [ 0.19196459283061384, -0.024976520738919896, -0.2457154110734211 ], [ 2.3021497456896847, 1.771675844929255, -0.44285357807400816 ], [ -4.227096363515645, -1.0349978610519175, 0.8263871737731088 ], [ 1.2260645731690645, 1.1158660035307557, 0.3836875533679695 ], [ 1.9741388698211955, -0.6002322028002356, -0.7506927083083782 ], [ 0.11143357342362101, 0.061007448928548785, 0.15567192631949442 ], [ 0.3288867993593088, 0.023007004147287395, 0.30579145210076 ], [ 0.0624399134514883, -0.36268631836961335, -0.15942188056206769 ], [ 0.2630168797666842, 0.12166353087266829, 0.12223662981039171 ], [ -0.16393087593696357, 0.03631889176533558, -0.011276396514338592 ], [ 0.01982665214187535, -0.19085058516916567, -0.16147547223339315 ], [ -0.03264797323988034, 0.07503724002524716, -0.24068566442509987 ], [ -0.27647861128823403, 0.1685326881429578, 0.16808320785451988 ], [ 0.09230317607015075, -0.5722987589374118, -0.4200635750498426 ], [ 0.32590272538398113, -0.03427280771580535, -0.7326722048509888 ], [ 0.03220538350843257, -0.05627440760733968, -0.03499559629082914 ], [ 0.06969063059951444, -0.029177035133339985, 0.2627034108457006 ], [ 0.0837059206732933, -0.017023275310303617, -0.08791132016408698 ], [ 0.08715680417366836, 0.0018015206984478987, -0.3916442954971479 ], [ 0.04509956967550478, -0.048417270022115495, 0.5316091457355866 ], [ 0.04377951379122506, -0.015435001924079941, 0.11965750461340158 ], [ -0.015942332037994625, 0.11507487283843211, -0.0749775390053551 ], [ -0.1339742308444648, -0.0058604701421678985, -0.046949838493554455 ], [ -0.20924749815765725, 0.020767110326893153, 0.06552446614591077 ], [ -0.1377244421973736, 0.05376418798025076, -0.10784883828260941 ], [ -0.07108190604671448, 0.11885758293774204, -0.08478670967940101 ], [ 0.080312886998395, -0.06376233475085419, -0.003588643218110463 ], [ -0.0077378898116413465, -0.016235489242477457, -0.0641976225487751 ], [ -0.17854487313787692, -0.1587743224711973, 0.10527655222054229 ], [ -0.0023867552440046593, 0.7003639772083754, 0.31827390177663867 ], [ 0.25386431746731664, 0.1555833775199646, -0.17593453474616286 ], [ -0.29363321855788677, -0.42574643337227996, 0.14421647816754674 ], [ -0.04503925159080764, -0.10299984020011127, 0.027151982709249768 ], [ 0.08566648982525205, 0.06008889654411152, 0.07037912065578887 ], [ -0.03528196578245603, 0.12400878850853095, 0.0004904636759090043 ], [ -0.05273507815156898, 0.029552056268630864, 0.0002521223949446266 ], [ 0.04002482871847942, 0.18165611388511935, 0.03543294097143368 ], [ 0.0766769354785613, 0.1625737447423116, 0.041125620908685344 ], [ 0.0026529672853320774, -0.04849995670599699, -0.06552914555401601 ] ]

null

4.429727

0.761558

null

CO_6046583356185835763371686

6046583356185835763371686060108960868719035863687890108552647178770870475211228700730647603160379850448645393251292399404887296483717185476580282599336048

9335391562934815371734364123085304462441012098310355718222577195460284454738193424653946664050457431438348337298366233599421850887713977265505144174346842

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 1.865341, -1.316951, 2.032971 ], [ 0.942373, -1.931901, 1.058811 ], [ 1.194752, -1.406018, -0.36012 ], [ 1.048104, -2.435484, -1.312913 ], [ 0.323001, -0.157922, -0.666554 ], [ -0.923715, -0.46732, -1.313222 ], [ -2.213183, 0.004667, -0.463047 ], [ -3.360341, -0.08189, -1.344185 ], [ -2.070628, 1.577755, 0.012232 ], [ -1.594032, 1.826718, 1.576835 ], [ -2.892396, 2.726444, 2.691572 ], [ -2.415976, -0.957465, 0.77363 ], [ -3.728814, -1.704765, 0.73172 ], [ -4.648277, -1.142436, 1.320699 ], [ -3.756343, -2.775116, 0.174325 ], [ 2.014738, -0.35865, 1.742287 ], [ 1.321731, -1.219558, 2.874337 ], [ -0.093281, -1.665911, 1.325139 ], [ 0.991742, -3.023862, 1.037094 ], [ 2.244728, -1.052891, -0.370646 ], [ 0.936514, -2.036409, -2.180397 ], [ 0.2112, 0.373354, 0.287323 ], [ 0.89647, 0.46428, -1.367411 ], [ -0.448091, 2.648576, 1.480997 ], [ -1.224536, 0.62467, 2.204596 ], [ 0.03246, -2.132837, -7.257808 ], [ 0.30871, -2.028186, -5.77616 ], [ 1.162632, -2.70612, -5.224989 ], [ -0.431188, -1.143864, -5.064905 ], [ -1.479748, -0.259019, -5.539413 ], [ 0.696305, -2.874903, -7.691491 ], [ -0.998405, -2.444774, -7.429532 ], [ 0.214689, -1.174365, -7.745913 ], [ -0.202349, -1.123606, -4.083821 ], [ -1.200887, 0.773366, -5.321513 ], [ -2.404923, -0.488724, -5.009192 ], [ -1.643941, -0.365488, -6.606539 ], [ 2.513075, 2.73415, 3.752862 ], [ 1.718998, 1.606883, 4.366935 ], [ 1.516903, 0.556168, 3.775549 ], [ 1.225553, 1.796123, 5.615763 ], [ 1.359791, 2.964558, 6.464589 ], [ 2.840347, 2.440158, 2.759742 ], [ 1.894764, 3.628702, 3.665274 ], [ 3.393653, 2.951059, 4.358707 ], [ 0.704926, 1.007341, 5.966226 ], [ 1.854619, 2.675807, 7.39385 ], [ 0.366243, 3.348558, 6.701437 ], [ 1.936692, 3.747098, 5.984265 ] ]

[ false, false, false ]

C10H24N3O9P2S

A24B10C9D3E2F

[ "C", "H", "N", "O", "P", "S" ]

[ 0.20408163265306123, 0.4897959183673469, 0.061224489795918366, 0.1836734693877551, 0.04081632653061224, 0.02040816326530612 ]

[ 7, 6, 6, 8, 6, 8, 15, 8, 8, 15, 16, 8, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 8, 7, 6, 1, 1, 1, 1, 1, 1, 1, 6, 6, 8, 7, 6, 1, 1, 1, 1, 1, 1, 1 ]

49

6

0

[ 0, 0, 0 ]

[ "OMol25_train_data0027_898910" ]

null

data/MD/1630/MD_6738540711160014903421630.json

null

{"basis_set": "def2-TZVPD", "charge": -1, "composition": "C10H24N3O9P2S1", "data_id": "elytes", "homo_energy": [-4.856252795452676], "homo_lumo_gap": [6.9590942846437285], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [111.999984819347, 111.999984819347, 223.999969638694], "lowdin_charges": [0.001845, -0.211701, -0.361979, -0.003813, -0.181056, -0.152609, 0.346481, -0.219339, -0.401878, 0.243534, 0.134103, -0.167008, -0.788038, -0.001711, 0.031688, 0.032929, 0.029734, 0.100569, 0.11849, 0.140337, 0.071661, 0.07504, 0.12698, -0.022814, -0.001493, -0.017294, -0.556078, 0.027657, 0.017296, -0.066652, 0.077717, 0.082745, 0.079677, 0.123097, 0.082616, 0.092363, 0.067728, -0.005334, -0.524779, 0.006498, 0.01582, -0.074645, 0.081066, 0.085089, 0.083717, 0.144254, 0.081245, 0.085796, 0.070447], "mulliken_charges": [-0.716061, -0.238357, 0.136876, -0.574487, -0.099947, -0.038747, 0.733387, -0.786749, -0.293071, 0.379587, -0.403576, -0.22054, 0.557904, -0.660723, -0.615927, 0.191096, 0.388556, 0.141713, 0.328212, 0.309266, 0.194377, -0.148035, 0.326021, 0.015296, 0.163574, -1.38598, 0.939723, -0.647365, -0.012909, -0.901365, 0.308197, 0.351179, 0.344481, 0.045852, 0.264619, 0.317841, 0.377348, -1.361443, 0.71652, -0.553494, -0.177029, -0.885705, 0.249346, 0.377695, 0.415542, 0.230167, 0.291486, 0.290453, 0.335199], "n_basis": 1189, "n_scf_steps": 14, "nbo_charges": [-0.82456, -0.25173, 0.08009, -0.68984, -0.10376, -0.78225, 2.55295, -1.10412, -1.03376, 1.1144, -0.57742, -0.92938, 0.95802, -0.7232, -0.69693, 0.34068, 0.3767, 0.18815, 0.20342, 0.14551, 0.46689, 0.16726, 0.17618, -0.06228, 0.00948, -0.7187, 0.67213, -0.63922, -0.6062, -0.4141, 0.23835, 0.22629, 0.21976, 0.40215, 0.1952, 0.22336, 0.19963, -0.72222, 0.68773, -0.65723, -0.60795, -0.41109, 0.24183, 0.23016, 0.2252, 0.40607, 0.19404, 0.20507, 0.20927], "nl_energy": 23.512454761875706, "num_atoms": 49, "num_ecp_electrons": 0, "num_electrons": 224, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/organophosphate_mol1756_solv9_-1_1/step3/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "6738540711160014903421630063432229749855198864425034360191280520562194100043381545943079085891082999174239496951833623105267021875653156518735914868736007", "id": "MD_6738540711160014903421630"}

PO_1000828873536550639329090

10008288735365506393290903187497503678636058481542302517504770931499200509637804813140273527498108410902156524601643957271247708784163771005158151810592716

2025-06-19T03:58:42

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-66,779.240317

[ [ -1.1379526040991905, -0.694062254308504, 0.9744070337109358 ], [ 3.138408207993885, -0.17900268380118345, -0.5025785606493204 ], [ -3.4583705533434395, -0.9969004342521235, -0.11972347912547865 ], [ -1.5524524657560443, -0.2761420024370597, 0.5397820148127463 ], [ -2.3496844587743264, 0.29571082433454343, 0.6200376690504698 ], [ -0.10197695244154742, 1.1710939720728037, -1.6509175481256475 ], [ 0.4260184046851215, -0.26005784833802953, 1.4257030867598592 ], [ 0.8782331643846834, 0.8079691777371101, -0.5581171184765952 ], [ 2.2917168767638985, 0.5092364842079274, 0.681399467443339 ], [ -1.8559153723927462, 0.9086193894256559, 1.2615849316545518 ], [ 0.07967062538043491, 0.8277930530873624, -2.2035409900646314 ], [ 1.926313159258889, 0.14239551992773866, -0.932430377591903 ], [ 0.09185472422305467, -0.6210901759196776, -0.41532009504901407 ], [ -0.4809223627824328, 0.36032758815217303, 0.09325479284372719 ], [ 0.5319746537884658, -0.00509572116039827, 0.30272736538903955 ], [ 0.8600719187296675, -1.9047179993856374, -1.34085713885917 ], [ 0.7026403806964038, -0.4195558335593912, 1.9300208445623137 ], [ -0.6347804785294446, -0.6029197771367196, -2.390514659907577 ], [ 2.4766099583502967, -0.5479783837745664, 1.2133945357924398 ], [ -2.3027409966170915, 0.27595672872933275, 0.6544561040602753 ], [ 2.038253291465418, 1.2306773896974161, 1.3556640716558068 ], [ -1.4245492269964157, -0.1894306162085291, -1.1987482969554608 ], [ -0.11818446807952766, -0.10763301986703065, 0.10348788703886701 ], [ 0.9059527438704778, 0.671724971163003, -0.6458241387681318 ], [ -1.3261050219860515, -0.9905967058916356, 0.9392993373138494 ], [ 0.1954577452701373, 0.2279857508274955, -0.02369292310020732 ], [ 0.08176643456884163, 0.18708505004026396, -0.2090242235423504 ], [ 0.24790151741163868, 0.0052545125035736735, -0.1113600912897487 ], [ 0.07268941128603, 0.10520445848248144, 0.015261195337314118 ], [ -0.912526026706654, -0.412234616757384, -0.003512795669152004 ], [ 1.4486372772601463, 0.9906513161268857, 0.22523045362865338 ], [ -0.28025777326491474, -0.24128334311089256, -0.04999921849408704 ], [ -0.21692147033990514, -0.1046661722841783, -0.1896663349640719 ], [ -0.31692864907948465, -0.22916208203425734, 0.19390531306467568 ], [ -0.09100255772723122, 0.0570375110829624, 0.08608614531477746 ], [ -0.616409687951035, -0.5192303115248952, -0.708684581884286 ], [ 1.021477816906287, 0.8668723842582492, 1.058034947108453 ], [ -0.24156498177234714, 0.05158785183478036, -0.18443953895465998 ], [ -0.05299450248004045, -0.24633036757375612, -0.07369265581496526 ], [ -0.016786528113419043, -0.17422660220981961, -0.37952365148531786 ], [ -0.22529226295329613, -0.08420265784138734, -0.04128168688230495 ], [ 1.2676111351189523, 0.38613493522907383, 0.19817735555441862 ], [ -1.823136427147986, -0.5849515184994942, -0.2698085521217936 ], [ 0.29847218933730224, 0.022556186885105155, 0.12443235207515525 ], [ 0.26212074740349833, 0.17838063105558993, 0.09101258503031386 ], [ 0.31636465184763624, 0.045853365756984135, -0.06044771972826889 ], [ -0.020508354485293853, 0.2512767076292565, -0.1389246332432654 ], [ 0.11232276380774958, -1.1024502947592518, 0.26582231348093954 ], [ 0.06536768026335191, 1.8118767942275193, -0.5628201293106234 ], [ -0.09935211302691382, -0.3023927105764147, 0.1275212756452804 ], [ 0.05058003074187402, -0.2761739355407229, 0.17699161817934186 ], [ 0.002656772518296773, -0.308525666252095, -0.0036219647175850947 ], [ -0.08865030669024429, -0.1434513692313075, -0.16185470997818543 ], [ 0.5411280902629739, 0.7064910707684074, 0.9311022998651571 ], [ -1.0414494792773576, -1.0201710279153167, -1.2903525442897177 ], [ 0.08617705952939343, 0.19848537373629058, 0.15826339281258625 ], [ 0.24595097556276255, 0.10614311689515106, 0.16421030344953325 ], [ 0.0935436820166415, 0.11277023863557095, 0.268968212701401 ], [ -0.26598131051238333, -0.36402601748352165, -0.37689541821425626 ], [ 0.89915114705642, -0.13878024007887532, -0.5532241031046676 ], [ -1.4500183197159953, 0.18881514548752315, 1.1417409192038133 ], [ 0.1589346564763854, 0.11700453732806948, -0.2895804397622176 ], [ 0.3033749234799099, -0.6217601026097324, -0.3313265707544838 ], [ 0.3275193323291717, -0.07164024685118292, -0.1513816289959343 ], [ 0.22588582787372155, 0.13202769991682178, -0.015142153251999654 ], [ -1.0402189492118823, -0.5634126657897071, 0.016162161374806427 ], [ 1.6385506952565878, 1.8865654440599597, 0.8177172075733852 ], [ -0.20563448087974592, -0.2629151669179792, -0.03775603569638032 ], [ -0.2951705326756237, -0.10933133647682797, -0.10414943193198603 ], [ -0.27922727504042144, -0.14541198980533335, 0.07363058937998707 ], [ -0.2121093418795109, -0.28244454809000447, 0.019956184328876272 ], [ 0.8434060267856426, 0.6174942307680403, -0.4853588530427311 ], [ -1.2766624473682189, -0.9326100462943172, 0.9298197306677864 ], [ 0.22869655806088723, 0.22692445078481507, -0.13936830283812204 ], [ 0.08333768725085836, 0.27811352448930876, -0.24862847117409678 ], [ 0.3279295775804195, 0.06245508296127999, -0.08972086270500099 ], [ 0.20144558787248829, 0.1713437782845931, -0.0047730991114725944 ], [ -0.9453899726283141, -0.8512756599331698, -0.023133142477860347 ], [ 1.4669858020835058, 1.3537616608617273, 0.09547159815599782 ], [ -0.1538487055087343, -0.29133840596983984, -0.006865463021384251 ], [ -0.2715948004663156, -0.1613843523305088, -0.09115240163073288 ], [ -0.2841080519603816, -0.17923444305756026, 0.07058275204146718 ], [ 0.06723795226549978, -0.08884936151195152, 0.23623801557624294 ], [ -0.25334073798020135, 0.3101650017509396, -1.197374402166937 ], [ 0.43720872065915073, -0.4687364641674649, 1.841437437981354 ], [ -0.001537828338407914, -0.012190783711341517, -0.3174589134353217 ], [ -0.07297593504385816, 0.18218319007279676, -0.26348543764201265 ], [ -0.17237412224288506, 0.04997175911026073, -0.27493985735261844 ] ]

null

3.601176

1.073962

null

CO_1300352966845526776638101

13003529668455267766381012212794716726136962630317865082370472689473843436595025798171414262552159479283235282419443541544688615956622604354485562676082335

1121279565359739723478360235825333331552129377107183909498163693075860825538820484766079220962341077992037585618062160544766569415077553484018210611133682

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 2.906681, -3.082571, -2.414897 ], [ 2.878082, -1.1486, -2.279945 ], [ 3.593721, -0.728086, -0.728078 ], [ 0.729789, -0.610251, -2.253894 ], [ -1.167868, -0.334093, -2.337338 ], [ -2.045461, -1.596092, -1.684293 ], [ -1.662544, -3.05721, -2.326704 ], [ -1.519235, -3.99068, -1.160214 ], [ 1.852161, -3.408824, -2.865728 ], [ 3.798914, -3.491441, -3.053835 ], [ 2.930607, -3.545179, -1.323696 ], [ 2.801333, -0.793492, -0.086079 ], [ 0.988353, 0.683313, -1.672189 ], [ 0.561824, -1.716132, -1.30853 ], [ 0.717796, -0.764441, -3.696546 ], [ -1.504052, 0.618386, -1.701062 ], [ -1.509277, -0.137566, -3.443476 ], [ -1.860785, -1.525954, -0.521838 ], [ -3.172498, -1.362429, -1.988339 ], [ -0.622512, -3.088097, -2.879168 ], [ -2.530678, -3.537762, -2.98455 ], [ -0.717967, -3.730993, -0.61534 ], [ -3.706661, -6.013465, -4.757441 ], [ -2.686752, -5.22173, -5.46538 ], [ -1.880902, -4.596213, -6.02466 ], [ -4.083978, -6.833835, -5.377164 ], [ -3.30829, -6.458398, -3.839494 ], [ -4.568404, -5.400776, -4.472335 ], [ 2.537655, 3.544727, 0.071603 ], [ 1.298366, 2.754212, -0.014929 ], [ 0.319253, 2.129607, -0.083246 ], [ 2.33016, 4.601949, 0.268224 ], [ 3.18974, 3.188119, 0.875908 ], [ 3.114403, 3.495818, -0.858042 ], [ -4.181061, -5.51072, -0.238514 ], [ -5.058098, -6.18575, -1.209791 ], [ -5.751019, -6.719025, -1.977214 ], [ -3.280897, -6.098504, -0.029601 ], [ -3.850983, -4.532262, -0.603151 ], [ -4.688364, -5.345188, 0.717789 ], [ -2.505225, 4.683242, -2.108509 ], [ -1.118938, 5.132563, -1.89742 ], [ -0.023644, 5.4875, -1.730657 ], [ -2.991953, 5.23913, -2.916912 ], [ -2.550608, 3.621542, -2.373131 ], [ -3.115746, 4.818882, -1.209544 ], [ 5.144569, 5.787759, -2.622985 ], [ 5.157966, 4.378826, -2.195237 ], [ 5.168502, 3.265649, -1.857324 ], [ 6.101063, 6.085153, -3.065825 ], [ 4.368752, 5.97565, -3.372715 ], [ 4.953034, 6.463734, -1.782958 ], [ -6.487064, -2.363629, -2.375997 ], [ -5.766666, -1.573115, -1.363893 ], [ -5.197553, -0.948524, -0.564233 ], [ -6.310833, -3.437327, -2.251307 ], [ -7.569074, -2.204701, -2.318664 ], [ -6.174924, -2.100549, -3.392181 ], [ -6.071466, -4.627543, 4.222764 ], [ -4.843362, -4.71796, 3.415407 ], [ -3.87307, -4.789333, 2.777522 ], [ -5.901588, -4.951181, 5.255155 ], [ -6.453981, -3.60223, 4.264062 ], [ -6.870976, -5.254822, 3.814625 ], [ -4.063015, -1.013815, 5.899106 ], [ -5.302304, -1.80433, 5.812574 ], [ -6.281417, -2.428935, 5.744256 ], [ -4.27051, 0.043407, 6.095727 ], [ -3.41093, -1.370423, 6.703411 ], [ -3.486267, -1.062724, 4.969461 ], [ 3.296762, 2.024944, 4.002728 ], [ 4.316672, 2.816679, 3.294788 ], [ 5.122522, 3.442196, 2.735508 ], [ 2.919446, 1.204574, 3.383004 ], [ 3.695134, 1.580011, 4.920674 ], [ 2.43502, 2.637633, 4.287833 ], [ 5.789762, 5.164703, 6.727025 ], [ 4.694611, 4.180447, 6.71593 ], [ 3.82938, 3.402784, 6.707219 ], [ 5.410363, 6.191669, 6.755829 ], [ 6.440753, 5.035893, 7.598179 ], [ 6.420689, 5.07791, 5.836143 ], [ 9.142829, 5.553882, -0.579682 ], [ 8.801335, 5.927708, -1.962388 ], [ 8.531512, 6.222997, -3.054844 ], [ 8.536894, 6.102659, 0.149097 ], [ 8.98007, 4.486412, -0.397178 ], [ 10.192917, 5.764627, -0.351266 ] ]

[ false, false, false ]

C26H47N11O2P2

A47B26C11D2E2

[ "C", "H", "N", "O", "P" ]

[ 0.29545454545454547, 0.5340909090909091, 0.125, 0.022727272727272728, 0.022727272727272728 ]

[ 6, 15, 8, 15, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 7, 1, 1, 1, 6, 6, 7, 1, 1, 1, 6, 6, 7, 1, 1, 1, 6, 6, 7, 1, 1, 1, 6, 6, 7, 1, 1, 1, 6, 6, 7, 1, 1, 1, 6, 6, 7, 1, 1, 1, 6, 6, 7, 1, 1, 1, 6, 6, 7, 1, 1, 1, 6, 6, 7, 1, 1, 1, 6, 6, 7, 1, 1, 1 ]

88

5

0

[ 0, 0, 0 ]

[ "OMol25_train_data0026_902295" ]

null

data/MD/7101/MD_6073466642741433441817101.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C26H47N11O2P2", "data_id": "elytes", "homo_energy": [-7.047041484274482], "homo_lumo_gap": [7.491648320526618], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [163.000046618097, 163.000046618097, 326.000093236193], "lowdin_charges": [-0.371285, 0.594894, -0.457942, 0.522567, -0.428253, -0.231547, -0.222949, -0.192124, 0.027285, 0.039359, 0.048399, 0.038605, -0.045715, -0.024954, -0.014132, 0.06758, 0.075774, 0.121263, 0.076715, 0.093803, 0.1192, 0.088948, -0.089868, -0.281948, 0.119126, 0.083568, 0.072736, 0.066303, -0.066905, -0.261841, 0.111782, 0.082456, 0.046986, 0.033792, -0.084313, -0.271535, 0.112143, 0.08764, 0.061196, 0.033149, -0.07229, -0.264441, 0.123374, 0.08079, 0.07703, 0.08263, -0.071611, -0.256683, 0.136709, 0.038553, 0.083976, 0.082658, -0.065904, -0.271274, 0.132031, 0.064535, 0.083515, 0.083139, -0.10333, -0.24154, 0.126627, 0.080378, 0.023694, 0.084089, -0.059015, -0.212045, 0.122777, 0.08432, 0.084737, 0.087101, -0.09797, -0.282982, 0.120587, 0.077732, 0.059895, 0.078023, -0.069226, -0.242955, 0.134917, 0.083081, 0.082377, 0.081964, -0.070314, -0.255406, 0.126675, 0.081906, 0.086278, 0.080932], "mulliken_charges": [-0.679071, 0.090483, -0.456993, 0.216163, -0.790075, -0.105588, 0.131578, -0.513558, 0.153176, 0.313884, 0.210724, 0.293776, -0.148675, -0.054399, 0.097636, 0.211592, 0.41091, 0.289039, -0.096026, 0.034085, -0.043916, 0.28668, -0.674561, 0.347829, -0.442993, 0.388477, 0.216906, 0.18092, -0.201421, 0.445332, -0.512821, 0.344045, 0.003156, -0.087888, -0.083595, 0.33008, -0.513581, 0.32119, -0.130905, 0.022643, -0.700822, 0.37254, -0.383721, 0.297599, 0.164465, 0.258383, -0.82665, 0.496009, -0.458431, 0.259186, 0.318181, 0.254649, -0.697381, 0.475265, -0.446562, 0.11821, 0.337659, 0.272416, -0.931376, 0.542614, -0.50095, 0.288237, 0.368362, 0.333391, -0.79228, 0.43498, -0.521178, 0.2841, 0.26712, 0.26803, -0.923186, 0.422606, -0.45198, 0.30503, 0.378402, 0.29299, -0.778112, 0.380371, -0.407018, 0.263644, 0.27686, 0.266504, -0.796268, 0.434843, -0.469601, 0.259604, 0.279285, 0.309741], "n_basis": 1958, "n_scf_steps": 14, "nl_energy": 34.85900441318304, "num_atoms": 88, "num_ecp_electrons": 0, "num_electrons": 326, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/phosphorane_mol640_solv8_0_1/step0/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "6073466642741433441817101836205847137583706498868519377461681770146855216803262564300612537808379738306222841108941459807644669154324864240216718037169903", "id": "MD_6073466642741433441817101"}

PO_1000873205602940696082597

1000873205602940696082597624593659890524070414694791535854770743256232984229374230147715041169001947356804113560451316495503311308590743282505693579889535

2025-06-19T02:07:56

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-304,871.362771

[ [ 0.3770604316275496, 0.8746502290160199, 1.2271977612615375 ], [ -0.2732871006942633, -0.019539511319242107, 0.03382019068127493 ], [ 0.057417880113230686, -0.039855547273617564, -0.04748586212090562 ], [ 0.0237270673527554, -0.00460263495906765, 0.03214270000864928 ], [ -0.20139606842188013, -0.09006081399053616, 0.04934075892499344 ], [ 0.027161187259258965, 0.05390122778904689, -0.062094408582707365 ], [ -0.03671946966797042, 0.004841696148971296, 0.026434079230599573 ], [ 0.02026409966661407, -0.00715517494737202, -0.004910755985073811 ], [ 0.008773067444239814, -0.048219860706555144, -0.0192284078133447 ], [ 0.007780878659728987, -0.03520565543489376, 0.052135702537562334 ], [ 0.02098498562515552, 0.02245627380874835, -0.08125925872112821 ], [ 0.023003456024658153, 0.020051520841262025, 0.012492631245162639 ], [ 0.053112516124013104, -0.027862275721970576, -0.03371935200771051 ], [ 0.00038139747161009495, -0.041465315083885054, -0.011435136435446904 ], [ -0.029280239221990585, -0.01780458219767638, -0.028319829274941675 ], [ -0.03412877450588492, 0.04002513725088196, -0.03812401200847981 ], [ -0.01671638841390763, -0.06341405309045037, -0.044981761719800485 ], [ -0.00545732113617853, 0.059316434252278324, -0.04408958885578065 ], [ 0.006477689213454937, 0.016610407533634148, 0.02790197355776443 ], [ 0.012420640351235966, 0.005861961382113522, 0.0042932283813842285 ], [ 0.011085363535097457, 0.010762381531702146, 0.04492344909571988 ], [ 0.01174613709721013, -0.069926812153661, -0.011351986952961598 ], [ -0.013032305839277232, -0.02855431390087427, 0.02158785793972431 ], [ 0.051113380421736486, 0.028704569180912656, 0.1314388658265687 ], [ 0.004667118231199113, 0.022803681294011634, 0.02058517905352703 ], [ -0.03731483436074401, 0.018194412888289314, 0.012733543629481541 ], [ 0.008485258134734391, -0.006741844372098737, -0.018347342115816404 ], [ 0.027861761501299678, -0.01540384015142311, 0.020556022741486726 ], [ 0.004012412473003114, 0.00013709123086322138, 0.0049596583708768575 ], [ -0.011869601480294376, 0.007250151505288138, -0.0018263061347855104 ], [ -0.007673200851241522, 0.0014515935318971781, 0.00450087068829559 ], [ 0.0007550302110895272, -0.002812015738842934, 0.006291232798184854 ], [ -0.00726969189078252, 0.00048444729405941814, 0.008764531381102792 ], [ -0.007594679354794359, 0.009551031897251693, 0.0017639311674047576 ], [ -0.028678446770830687, 0.015364707958367252, 0.0022699243075750873 ], [ -0.05320281327382398, -0.1344333784815157, -0.057477581133122735 ], [ 0.012252747302185547, 0.005974627131108765, -0.002347057408210808 ], [ -0.000728033625867025, 0.00497163971250894, -0.004751398999160411 ], [ -0.0013586738566646794, -0.0005705278343688827, 0.010372242308686669 ], [ 0.004747130967591902, 0.0032991884024581473, 0.006541401154580043 ], [ 0.04974488495025752, -0.022471854695076766, 0.00046418699962576883 ], [ -0.006345843033434944, -0.00020167734712886508, -0.00280836477207951 ], [ 0.00023633582034784898, 0.0009955826409387958, 0.00197388746733519 ], [ 0.0005250193049938074, 0.0033924166100931887, 0.001585753704936242 ], [ -0.0007663430658494331, -0.0002736168189884475, 0.0003487958810747302 ], [ -0.00474908500614134, -0.000056101475195714386, 0.003642482122354196 ], [ -0.0032737859013154498, 0.0035697713194882564, 0.037295448241450896 ], [ -0.0162201140444174, 0.09005289499220423, 0.05609684720967624 ], [ -0.003822150824768336, -0.02867531002473817, -0.056311997138382815 ], [ -0.0021125213602111257, -0.05607792388898694, 0.05102092354510781 ], [ -0.0024494901658550458, 0.06627132024833293, -0.041846249756891336 ], [ 0.008467157567118544, -0.0691711648777664, -0.03822587912338605 ], [ -0.002741207552459342, -0.004909778965799092, 0.003934250931025583 ], [ -0.008329089316980603, 0.08867190395842228, 0.06436803527911296 ], [ -0.06512933898238751, 0.04546055258647995, 0.006947378374259388 ], [ 0.003952711453111065, -0.0045469962824757505, 0.01091906457012684 ], [ -0.03931618121190551, 0.006979002945520034, -0.18741764797020516 ], [ 0.20497046772740654, 0.07500803229113977, -0.977426640334623 ], [ 0.029318857194375533, 0.011425829041303527, -0.1065643150466892 ], [ -0.01222091704265654, -0.07788165166635709, 0.08393505740424846 ], [ 0.0028299106181904213, 0.001976150038287171, 0.011089682988733056 ], [ -0.008927076535175802, 0.0005689851723561683, -0.008486800796747107 ], [ -0.03301034454666696, -0.0119299709870586, 0.01769433328583439 ], [ 0.002944684671936374, 0.012945351123827229, -0.00027618792234297153 ], [ 0.0037775678926008885, 0.011028953527499198, -0.002229917939378693 ], [ 0.0006326971134812738, 0.01328437681215477, -0.002818649185497606 ], [ -0.029005491117526146, 0.06255437897283171, 0.07882252122791161 ], [ -0.06353993431068786, -0.9399113113342933, -0.4301999443367852 ], [ -0.11446634409648335, 0.06836676948227001, 0.002050300659031644 ], [ -0.017661783117366114, 0.0582042777852454, -0.02780416878615834 ], [ 0.03437374923350396, 0.004670769197962538, -0.028785918891049794 ], [ 0.05531934555526817, -0.014352258879422783, -0.017027646186006305 ], [ -0.026775316067812, 0.01680545143410834, 0.08715083921388586 ], [ -0.00047267164069569797, -0.044487235700591335, 0.023609876461856194 ], [ 0.07530828574088108, 0.1118106514415955, 0.015719777331627025 ], [ 0.0066603403957603245, 0.11677864018734099, -0.0762459157122089 ], [ -0.05198421312791378, -0.02933032431533671, 0.04500243339077086 ], [ 0.016452901742136004, 0.02747948985454904, -0.000357229100077569 ], [ -0.024953175120460816, -0.019185418965257058, 0.009592735193662072 ], [ 0.0013156850085770378, -0.017270975407478465, 0.0017706674581936107 ], [ -0.013957337404167889, -0.005240988499928878, 0.01707917109723097 ], [ 0.03107162977322166, 0.015195015136968668, -0.02678683461084027 ], [ 0.02691636679784119, -0.017942187649210507, -0.03407555266644626 ], [ -0.04523110732312222, 0.01270886103727811, 0.035083168071084234 ], [ 0.004833262929968457, 0.01185407201603305, -0.04972303057174407 ], [ 0.017339983821513884, 0.024315335800270496, 0.01048794195964025 ], [ 0.039072543458030816, -0.023095758635085565, -0.005747958659373927 ], [ -0.0075876345316029615, -0.008214726639771373, 0.004965674752726444 ], [ 0.003658577229353517, -0.0024867197424285536, -0.005301975071498188 ], [ -0.0002769078312822383, -0.0014394065019967342, 0.006360704010824093 ], [ 0.025515835378564854, -0.01101105864815171, 0.03210757873682648 ], [ -0.04975624922708453, 0.01510744335671358, 0.11163453086181059 ], [ -0.009525680818176088, -0.06640409202556054, -0.002713388214163392 ], [ 0.01090831735810493, -0.006249272391439022, -0.004897386247630286 ], [ -0.008115687738555108, -0.0024881081382399964, 0.0017088581335508528 ], [ -0.002179524313630022, -0.005168689073599662, 0.0038524384222846293 ], [ -0.00040705708308824473, -0.004477627913970693, 0.0013028809138715082 ], [ 0.0027808025441190126, -0.005106674060688542, -0.0009717742238759033 ], [ 0.007680862739238004, 0.009523572513425378, -0.0038124320540882353 ], [ -0.029858326100221762, -0.02402264139439148, 0.01529785927114963 ], [ 0.01686741502495237, -0.00847240261796177, 0.010364888953092732 ], [ 0.07081312290203252, 0.05626988246543571, -0.04931494504731402 ], [ 0.028112649766634128, -0.006645273730102813, -0.003789857766635514 ], [ -0.00902853227354532, 0.048993659972132696, -0.009391983443740837 ], [ -0.02015909580561531, 0.0036263355932877853, -0.007985487064682011 ], [ -0.011711221513655697, -0.17013206869567302, 0.05167948595833558 ], [ 0.056421423297151344, 0.0030064939965791316, -0.07339749314986592 ], [ -0.039185312051160236, -0.013913320114738437, -0.057529620265018296 ], [ -0.02311632746192176, 0.0014293791989140906, 0.025868590758805553 ], [ 0.018742520701406747, 0.01847651434834769, 0.0027742205195314304 ], [ -0.008340145061405055, 0.0037140616397441455, 0.03373760684152763 ], [ 0.04444589235865059, -0.11722338964560658, 0.014497217686550845 ], [ -0.007623835666834659, -0.017555956503293908, 0.02024507350179059 ], [ -0.0075005255499516876, 0.027887318268643643, 0.06034744669744246 ], [ -0.035810430365944904, 0.00590988674864185, 0.020354808192961673 ], [ -0.014380078217718731, 0.003596459372308216, -0.02907362535642103 ], [ 0.03539550570659181, 0.0012874028716772733, -0.013408201149708646 ], [ 0.07503713718111298, -0.0474876104711867, 0.01896939486140995 ], [ 0.009331459670775342, 0.013018524725296984, -0.0033573467603374815 ], [ 0.004824315490294714, -0.0029345545247195493, 0.017066932645263433 ], [ -0.00909178141606661, 0.019097075853995612, -0.008909335922029585 ], [ 0.0005409601457918563, -0.024130062092543498, -0.008345235846047013 ], [ 0.011517206054523312, -0.002325665828301168, -0.015528332975849166 ], [ -0.07314732479347072, 0.01311329559494474, 0.05713824691239265 ], [ 0.019308574815938756, -0.0046484005987781785, -0.03422781340710118 ], [ 0.0008048581941002029, -0.06664639280569089, 0.033406962950135836 ], [ -0.004822310029678184, -0.00525728929519656, 0.004629991498759786 ], [ 0.006127350670367493, -0.00010011876462516583, -0.012044899307005825 ], [ 0.0005536099742961146, -0.0014335958084155096, -0.005642594843905531 ], [ -0.04110793171760622, 0.01732301453937403, 0.006979002945520034 ], [ 0.014888796727444854, 0.0413937869885622, -0.027106422757807603 ], [ 0.029471580733634265, 0.009605436444233423, 0.0031294955810595615 ], [ 0.006029340210493036, -0.01015498407522939, 0.00749337788262611 ], [ -0.005597960489670995, -0.008235861109345561, 0.003495157900139969 ], [ -0.012414983923856012, -0.0031798892068082324, -0.0046110167560033995 ], [ 0.03415659384418086, 0.014610706188619536, -0.020283125831437546 ], [ 0.022371530242183236, -0.0130438243823055, 0.024280265950514787 ], [ 0.0014966906847355295, 0.025410060186559738, -0.02239245902348906 ], [ -0.0038228707337076024, 0.03790027459456913, -0.0009182438520347128 ], [ -0.09467671584291315, 0.09187112786245653, 0.013093446677047815 ], [ -0.0011009464564071905, 0.022064591923720157, 0.017410483475494936 ], [ 0.0003631940598600648, 0.00860486586278685, -0.0037257344489736843 ], [ 0.02453943316865081, 0.016908501256557663, 0.007645072980543028 ], [ 0.006864640268310805, -0.004445746232374595, 0.004555223813210228 ], [ 0.003683722620160762, -0.006129921773722017, -0.0021192576509999786 ], [ 0.0002498598239926455, 0.0015014215149078537, -0.005968867859594632 ], [ 0.00046552397337012123, -0.00482616668470997, 0.005267368020346294 ], [ -0.0005580322720658959, -0.002230020783512874, 0.008215549392844822 ], [ 0.006394642575103811, 0.004590293662965935, 0.0015666761180456738 ], [ -0.08149945119650787, 0.01945857298564169, -0.0212508377120133 ], [ -0.01614838026082618, -0.025477011717911547, -0.001239014706545131 ] ]

null

1.553448

0.071144

null

CO_8992087369916069691314071

8992087369916069691314071246511003063829907059297291778043723468696511420397662886764008469296974052574105267415019586257887647906449288789911760688673534

13396590405459292014791449991098950573214761500641440190221675406752713338031214525075338746606404124791356410907993974931153441960554587424534510378329463

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 0.057786, -0.515767, 0.173423 ], [ 0.287049, -0.377965, 2.624797 ], [ 1.937586, -0.781634, 3.224279 ], [ 3.257553, -0.151339, 1.98424 ], [ 2.78625, 0.083036, 0.597452 ], [ 3.244708, 1.37602, 0.079123 ], [ 4.742487, 1.410043, -0.224558 ], [ 5.142085, 0.211516, -1.112835 ], [ 3.913453, -0.583164, -1.546431 ], [ 3.118173, -1.021191, -0.322943 ], [ 2.081351, -2.654792, 3.458089 ], [ 3.316488, -3.29042, 3.609579 ], [ 3.407501, -4.664174, 3.783823 ], [ 2.255559, -5.439801, 3.807677 ], [ 1.016768, -4.831657, 3.671772 ], [ 0.93762, -3.454849, 3.501837 ], [ 2.470171, -0.034629, 4.890531 ], [ 2.816452, 1.313451, 5.007437 ], [ 3.090178, 1.894375, 6.236887 ], [ 3.022752, 1.130605, 7.393734 ], [ 2.68085, -0.210503, 7.305979 ], [ 2.410234, -0.779894, 6.069523 ], [ 0.093857, 0.704378, 2.663123 ], [ -0.50227, -0.879523, 3.191674 ], [ 4.141209, -0.80658, 1.989965 ], [ 3.622187, 0.800638, 2.381131 ], [ 2.973028, 2.14482, 0.805469 ], [ 2.682699, 1.602422, -0.826888 ], [ 5.308364, 1.395495, 0.709175 ], [ 4.979352, 2.356529, -0.715474 ], [ 5.808892, -0.456488, -0.559897 ], [ 5.699132, 0.546712, -1.988998 ], [ 4.206917, -1.475339, -2.104519 ], [ 3.278695, 0.004347, -2.214093 ], [ 3.685524, -1.788007, 0.216817 ], [ 2.208851, -1.524619, -0.67547 ], [ 4.228328, -2.701504, 3.601685 ], [ 4.377336, -5.132965, 3.902301 ], [ 2.3247, -6.513419, 3.931805 ], [ 0.112032, -5.42813, 3.689517 ], [ -0.037714, -2.995116, 3.389213 ], [ 2.868372, 1.938733, 4.120517 ], [ 3.357061, 2.942794, 6.29351 ], [ 3.236987, 1.577877, 8.35622 ], [ 2.626958, -0.815463, 8.202975 ], [ 2.148935, -1.831687, 6.022137 ], [ 0.270607, 3.484401, 2.0584 ], [ 0.266697, 3.65633, 0.568141 ], [ 0.277242, 4.956412, 0.007571 ], [ 0.334517, 5.111217, -1.345478 ], [ 0.413584, 3.967862, -2.172099 ], [ 0.546456, 4.001331, -3.584056 ], [ 0.568743, 5.660903, -4.506275 ], [ 0.671042, 2.847157, -4.302195 ], [ 0.655444, 1.607854, -3.645898 ], [ 0.788493, 0.02577, -4.674668 ], [ 0.502704, 1.485045, -2.273239 ], [ 0.453128, 0.360195, -1.656449 ], [ 0.380385, 2.714045, -1.525535 ], [ 0.278206, 2.57755, -0.177595 ], [ 0.46271, 4.4294, 2.564082 ], [ 1.031197, 2.761028, 2.354586 ], [ -0.6876, 3.101597, 2.408872 ], [ 0.246233, 5.815867, 0.663513 ], [ 0.342904, 6.09505, -1.793842 ], [ 0.777616, 2.877239, -5.377376 ], [ -1.094827, -3.467176, -2.401343 ], [ -0.15418, -3.405268, -0.674771 ], [ 1.604256, -4.203867, -0.968378 ], [ 1.980208, -4.53009, -2.27308 ], [ 3.209822, -5.116885, -2.530103 ], [ 4.086987, -5.370467, -1.486532 ], [ 3.73049, -5.03662, -0.188165 ], [ 2.49844, -4.454659, 0.070864 ], [ -1.254824, -4.231893, 0.7282 ], [ -1.992195, -3.387754, 1.518247 ], [ -2.828293, -3.863946, 2.549153 ], [ -2.910441, -5.203811, 2.78399 ], [ -2.167471, -6.120193, 1.998441 ], [ -2.245002, -7.512511, 2.244659 ], [ -1.531014, -8.398005, 1.491637 ], [ -0.707825, -7.926802, 0.448685 ], [ -0.613824, -6.589333, 0.18895 ], [ -1.332242, -5.640347, 0.957153 ], [ -1.229411, -4.525922, -2.639658 ], [ -0.523096, -2.980082, -3.188958 ], [ -2.074659, -3.00035, -2.342759 ], [ 1.313279, -4.330548, -3.102595 ], [ 3.483958, -5.370366, -3.546136 ], [ 5.049531, -5.824019, -1.68641 ], [ 4.410278, -5.22622, 0.631703 ], [ 2.239882, -4.199761, 1.090578 ], [ -1.930745, -2.311676, 1.371262 ], [ -3.38947, -3.160242, 3.153369 ], [ -3.53869, -5.590236, 3.577733 ], [ -2.885605, -7.860471, 3.046249 ], [ -1.595716, -9.45992, 1.689066 ], [ -0.144085, -8.630657, -0.149634 ], [ 0.031739, -6.248272, -0.610147 ], [ -6.42985, -2.753227, 0.326403 ], [ -5.217174, -3.110852, -0.551402 ], [ -4.432445, -1.857367, -0.955419 ], [ -4.427703, -0.857398, 0.205148 ], [ -5.848948, -0.293134, 0.388938 ], [ -6.917542, -1.339837, 0.02534 ], [ -2.975527, 0.294697, 0.168245 ], [ -3.079762, 1.188893, 1.792465 ], [ -4.115534, 2.30877, 1.978361 ], [ -4.332521, 2.657961, 3.464633 ], [ -3.12073, 2.297024, 4.314144 ], [ -2.882168, 0.783369, 4.291773 ], [ -3.216916, 0.163113, 2.924553 ], [ -3.12642, 1.52765, -1.203725 ], [ -4.395277, 2.398794, -1.390397 ], [ -5.199303, 1.977386, -2.61674 ], [ -4.383595, 2.17895, -3.898443 ], [ -2.901576, 1.824398, -3.682142 ], [ -2.752453, 0.83687, -2.530916 ], [ -6.1597, -2.820635, 1.385251 ], [ -7.232706, -3.475858, 0.171822 ], [ -5.541839, -3.645752, -1.446991 ], [ -4.554597, -3.786219, -0.00411 ], [ -4.892424, -1.388876, -1.830291 ], [ -3.413205, -2.120299, -1.245646 ], [ -4.19149, -1.448895, 1.100011 ], [ -5.994418, 0.59773, -0.225943 ], [ -5.982106, 0.016936, 1.428078 ], [ -7.161768, -1.26773, -1.038508 ], [ -7.841437, -1.124346, 0.565302 ], [ -2.074774, 1.619757, 1.883603 ], [ -5.072606, 2.003701, 1.55475 ], [ -3.797114, 3.193943, 1.42269 ], [ -5.199558, 2.108681, 3.845366 ], [ -4.576081, 3.71758, 3.562244 ], [ -3.251328, 2.639628, 5.342149 ], [ -2.241644, 2.823409, 3.934089 ], [ -3.50914, 0.311562, 5.05264 ], [ -1.845304, 0.563054, 4.553655 ], [ -4.242324, -0.220344, 2.929608 ], [ -2.556935, -0.69377, 2.744673 ], [ -2.289577, 2.197439, -0.964786 ], [ -4.082079, 3.438948, -1.527377 ], [ -5.02563, 2.393989, -0.505346 ], [ -6.130689, 2.545844, -2.667806 ], [ -5.490509, 0.92689, -2.516263 ], [ -4.471235, 3.217676, -4.225613 ], [ -4.804487, 1.56606, -4.698959 ], [ -2.321717, 2.723709, -3.447924 ], [ -2.46676, 1.412353, -4.594608 ], [ -1.737816, 0.440704, -2.473334 ], [ -3.406209, -0.020286, -2.71339 ] ]

[ false, false, false ]

C64H78Br2CaGeN2OPSi

Br2C64CaGeH78N2OPSi

A78B64C2D2EFGHI

[ "Br", "C", "Ca", "Ge", "H", "N", "O", "P", "Si" ]

[ 0.013245033112582781, 0.423841059602649, 0.006622516556291391, 0.006622516556291391, 0.5165562913907285, 0.013245033112582781, 0.006622516556291391, 0.006622516556291391, 0.006622516556291391 ]

[ 20, 6, 14, 6, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 35, 6, 6, 35, 6, 8, 6, 7, 1, 1, 1, 1, 1, 1, 6, 32, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 15, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

151

9

0

[ 0, 0, 0 ]

[ "OMol25_train_data0002_453809" ]

null

data/MD/8147/MD_5870056388820826211198147.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "Br2C64Ca1Ge1H78N2O1P1Si1", "data_id": "metal_complexes", "homo_energy": [-7.210962873685271, -7.164322558039506], "homo_lumo_gap": [7.474178610698975, 5.385078871450229], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [317.999761613315, 316.999758027091, 634.999519640406], "lowdin_charges": [1.109049, -0.357425, 0.561609, -0.213265, -0.21574, -0.205342, -0.157281, -0.173322, -0.169647, -0.204187, -0.257443, -0.107687, -0.099573, -0.0913, -0.079955, -0.100105, -0.229115, -0.110071, -0.097709, -0.102238, -0.093623, -0.09488, -0.041103, -0.045274, 0.082509, 0.065771, 0.11252, 0.096362, 0.101046, 0.109, 0.108198, 0.105019, 0.116571, 0.101607, 0.11506, 0.049506, 0.102625, 0.100246, 0.101044, 0.097879, 0.075911, 0.084374, 0.097607, 0.097094, 0.098751, 0.095753, -0.015788, -0.313727, -0.007799, -0.022752, -0.192894, -0.636785, 0.756988, -0.180026, -0.61213, 0.764304, -0.478445, -0.36719, -0.164175, 0.164582, 0.082837, 0.063423, 0.050404, 0.110734, 0.078188, 0.095756, -0.212874, 1.022413, -0.349519, -0.111725, -0.082904, -0.082035, -0.071577, -0.107012, -0.250252, -0.157781, -0.073894, -0.027097, -0.177817, -0.036884, -0.077955, -0.069528, -0.03322, -0.175069, 0.03457, 0.009924, -0.008579, 0.088359, 0.103494, 0.102885, 0.102944, 0.082877, 0.040876, 0.106039, 0.115332, 0.112287, 0.102982, 0.105168, 0.090924, -0.193624, -0.177449, -0.216728, -0.432821, -0.182121, -0.189613, 1.097013, -0.43587, -0.188779, -0.184677, -0.197603, -0.175265, -0.222078, -0.408588, -0.18678, -0.203848, -0.183821, -0.179354, -0.216881, 0.108788, 0.10731, 0.11114, 0.09689, 0.103982, 0.066219, 0.079578, 0.087946, 0.100991, 0.111914, 0.109414, 0.073063, 0.080681, 0.11158, 0.112749, 0.107716, 0.11018, 0.093311, 0.110254, 0.098642, 0.105699, 0.063951, 0.092049, 0.12096, 0.069678, 0.112318, 0.096139, 0.107821, 0.106982, 0.1094, 0.108111, 0.074865, 0.098884], "lowdin_spins": [0.121684, 0.021843, 0.001611, -2.2e-05, 0.000663, 0.00012, 3.7e-05, 0.000463, 0.0008, 0.006519, -0.000263, -8.3e-05, -6.4e-05, -5.1e-05, 2e-05, -0.000144, 0.000545, 0.000157, -1.2e-05, 0.000127, -6e-06, 0.000149, 0.000691, 0.00043, -9e-06, 0.0, -0.0, 2.7e-05, -1e-06, 8e-06, 4e-06, 8.8e-05, 0.0, 7.1e-05, 0.000289, 0.011822, -4e-06, -2e-06, -5e-06, 1.2e-05, -0.000172, 6e-06, -2e-06, 8e-06, -1e-06, 3e-06, 1.2e-05, 4.1e-05, 2.9e-05, -1e-05, 1.3e-05, -6e-06, 1e-06, 2e-06, -8e-06, 0.000382, 0.000163, 0.006706, 0.000124, 0.000485, -1e-06, 3e-06, -7e-06, 3e-06, -1e-06, 0.0, 0.09059, 0.436231, 0.070482, 0.023835, 0.000108, 0.020487, -0.002004, 0.020579, 0.084839, 0.017973, -0.00055, 0.003344, 0.003053, 0.001359, -0.000515, 0.000543, 0.003616, 0.015187, 0.0159, -0.000207, -6.8e-05, 0.001613, -0.000232, 0.001359, -0.000509, 0.000761, 0.006599, -9.9e-05, 0.000177, 0.0002, -5.1e-05, 2.4e-05, 0.002179, -1e-06, 3.3e-05, 3e-06, 0.000153, 0.000109, 1.9e-05, 0.005127, 0.000895, 0.000269, 9.4e-05, 8e-06, 8.3e-05, 6.4e-05, 0.000554, 0.000248, 2.3e-05, -1e-06, -8e-06, -3.4e-05, -2e-06, 1e-06, 2e-06, 4.9e-05, 1e-05, 4.9e-05, 3e-05, 9e-06, -2e-06, 2e-06, 3e-06, 2.3e-05, 4e-06, -0.0, 1e-06, 1.2e-05, 0.0, -1e-06, 2e-06, 8.7e-05, 1e-05, -2.3e-05, 1.5e-05, 2.2e-05, 9e-06, 7e-06, 2e-06, -0.0, 0.0, -1e-06, -1e-06, -4.9e-05, -0.0], "mulliken_charges": [2.840815, -0.181083, -1.255801, -1.227083, 1.259943, -0.526054, -0.756478, -0.885378, -0.76389, 0.749602, 0.991828, -0.174347, -0.906955, -0.560599, -0.4054, -0.278492, 0.795232, -0.300875, -0.81501, -0.518983, -0.761215, -0.461654, -0.132242, -0.066717, 0.567271, 0.484993, 0.425162, -0.186603, 0.226935, 0.512851, 0.283569, 0.481125, 0.602545, -0.09572, 0.4611, -1.181684, 0.388627, 0.41414, 0.398292, 0.394977, -0.025743, 0.070699, 0.420852, 0.362638, 0.396612, 0.382848, -0.777007, 0.744098, -1.250173, -1.424406, 1.136217, -0.135197, -0.245277, -0.255138, 0.136197, -0.183985, -1.116663, -0.547148, -0.729051, 1.216637, 0.653389, -0.219398, -0.241549, 0.54289, 0.367766, 0.493661, -1.297857, 1.78322, 0.1789, -0.499352, -0.755656, -0.629185, -0.656251, 0.343696, 0.377916, 0.58548, -0.681896, -1.281009, 0.809396, -1.081334, -0.625599, -1.198438, -0.745868, 1.249317, 0.464695, 0.446213, 0.261422, 0.317573, 0.42203, 0.383674, 0.513633, 0.054192, -0.775397, 0.501574, 0.409665, 0.439579, 0.415118, 0.438239, 0.626696, -0.87168, -0.316219, -0.401932, 0.644504, -0.360734, -1.074104, 0.583353, 2.717083, -0.889325, -1.096919, -0.424967, -0.770784, 0.34612, 1.338948, -1.030766, -0.628644, -1.180405, -0.7164, -0.526045, 0.225655, 0.560146, 0.58901, -0.225367, 0.808609, -1.219371, -0.462386, -0.240235, 0.343833, 0.309263, 0.570881, -1.620862, -0.037186, 0.421923, 0.398104, 0.50014, 0.544441, -0.086972, 0.513401, 0.050931, 0.64467, -1.52477, -0.1608, 0.477184, 0.392825, 0.600663, 0.023358, 0.389993, 0.319471, 0.12399, 0.510395, 0.058269, 0.454815], "mulliken_spins": [0.285145, -0.008203, 0.01447, -0.008606, 0.019835, 0.000581, -0.001193, 0.001046, 0.00223, -0.060799, -0.008732, -0.003491, 0.000994, -0.000734, -0.002453, 0.009513, -0.000475, -0.000377, 0.000181, 0.000215, -4.2e-05, -0.000725, 0.000496, 0.006055, 0.001549, -0.00046, -0.000576, -0.001604, -3e-06, 0.000121, 0.001027, 0.000384, 0.000335, 0.000693, 0.005946, 0.045067, -0.000102, 3.6e-05, -0.000205, -0.000399, -0.003832, 0.000586, -5.4e-05, -1.2e-05, -1.2e-05, 0.000369, -0.002366, 0.001645, 8e-06, 2.5e-05, -6.8e-05, -1.9e-05, 4e-06, 0.000128, 0.002306, -0.000763, 0.020527, 0.04954, -0.000979, -0.00042, -6e-05, -0.000544, 0.000792, -1.6e-05, 4.8e-05, 3.3e-05, 0.097599, 0.405267, 0.11791, 0.058081, -0.017247, 0.031421, -0.020859, -0.023963, -0.235005, 0.057144, -0.002689, 0.007122, -0.001319, 0.001997, -0.002952, 0.003584, 0.076227, 0.048503, 0.022356, -0.00862, -0.035603, 0.006279, -0.000697, 0.001486, -0.000393, 0.03704, -0.024496, 0.000643, -0.000128, 0.000517, -0.000389, -0.00013, -0.035813, -2.5e-05, -0.001538, -0.008935, -0.004266, -0.004496, -0.000231, 0.021916, 0.001055, 0.001378, -2.1e-05, 0.000296, -0.001577, 0.00555, 0.010934, 0.002231, -0.000101, 1.4e-05, -0.000339, 0.004956, -9e-06, -3.2e-05, 0.00038, 0.001307, -0.001254, 0.015611, 0.004373, 0.000733, -0.000283, 5.9e-05, -5.3e-05, -1.6e-05, -0.000741, 0.00044, -7.7e-05, 6.3e-05, -2.2e-05, 0.000124, -0.000289, 0.002127, -4.1e-05, 0.013191, 0.000852, -0.000224, -6.3e-05, -5.2e-05, -2.5e-05, 5.6e-05, -3.4e-05, -3.4e-05, -0.0, 0.010821, -0.000164], "n_basis": 3474, "n_scf_steps": 10, "nl_energy": 62.55875360852385, "num_atoms": 151, "num_ecp_electrons": 0, "num_electrons": 635, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": "s3://opencatalysisdata/archive/hot/omol/metal_organics/outputs_070324/61793_1_0_2/step6/orca.tar.zst", "s_squared": 0.753036, "s_squared_dev": 0.003036, "source": "omol/metal_organics/restart5to6/job_1741529018_5d8b53bfef25/orca.tar.zst", "spin": 2, "unrestricted": true, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "your system is open-shell and RHF/RKS was chosenWILL SWITCH to UHF/UKS", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "5870056388820826211198147975862312068689247493268437227151713389853725820513592823509447232728928476688901437902767590264810908013537380046372042995271493", "id": "MD_5870056388820826211198147"}

PO_1000832604294533351546629

10008326042945333515466292459464715701927107304772869259845126181942374706116031981299977691934930767808477653589401696909203290826147092071870601755970683

2025-06-19T02:29:37

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-22,877.437977

[ [ -0.14609163526606822, 0.07223406888194378, -0.10156953540398954 ], [ -0.10296482177242264, 0.09827862595433297, -0.09427660073888212 ], [ 0.03363111174058324, 0.27048732340738796, 0.07683706379548107 ], [ -0.05913712550433382, 0.07719331587628392, -0.14038188320254252 ], [ 0.018536935277179006, 0.02849168182315806, -0.012251924549112099 ], [ 0.0972191771060678, 0.0577089804350299, 0.09464205736969417 ], [ -0.02600357368491807, -0.09316871230341772, 0.05759749739357773 ], [ 0.0404047349501439, -0.08424682939701807, 0.017742258652362716 ], [ -0.16627356246947173, 0.1535354936980862, 0.17705903250929747 ], [ 0.0704875697952827, -0.15964263549608715, 0.06315612000192451 ], [ -0.0957374502428556, -0.00360113878041345, 0.026324087429093035 ], [ -0.03641258277157443, -0.015140919122389481, 0.12496575317708479 ], [ 0.10921404274179458, 0.19661921549950998, 0.0355192786220786 ], [ 0.023786768372647447, 0.05857477377863232, -0.09743772089120234 ], [ 0.3763339406636953, 0.04554858716533885, -0.28389295345374205 ], [ 0.2504675299815207, -0.006227315168791386, -0.16177901669542824 ], [ -0.34795297055098307, 0.29620334489313604, -0.027696233867335416 ], [ -0.5074327523605947, -0.11246026641514954, 0.3051657998104701 ], [ 0.12798829085859614, -0.06418003620183016, -0.05631281989145626 ], [ -0.019661638728582, -0.0281479253046582, 0.07039269608150077 ], [ 0.03599714389155043, 0.00300412858149297, -0.0757332377033168 ], [ 0.014451297780639047, -0.08397979460261719, -0.17376776310517125 ], [ 0.17927933452213027, -0.04714303119961338, 0.1584484608320449 ], [ 0.12210185257254756, -0.27077790950851627, -0.016535434159816228 ], [ -0.15582902073445581, -0.028927226731414433, -0.12632730666950656 ], [ -0.029856012107202696, 0.1459723874924854, -0.08980606907016993 ], [ -0.2489454882177096, 0.410197171615125, -0.40664375251297147 ], [ 0.14962643957993496, -0.01638363621776513, -0.07674337278924222 ], [ -0.06925122903622627, -0.26368963467042894, 0.11991908866869083 ], [ 3.4991345742763444, 0.23535401882089046, -4.025201346776785 ], [ -2.9156845801358924, -0.8717452936019445, 4.378030723372025 ], [ -0.271137555445747, -0.006924084177867399, 0.08022007016729671 ], [ 0.049711409184581626, 0.006983219555021452, 0.18033698359804726 ] ]

null

5.338687

0.537922

null

CO_1049284640581673206510875

10492846405816732065108753725386274795756201307063684771901305615468287672428024998336397256612984706315004283363408055676572075005795616574664010804455289

13037807126864260425573964067173931846854761065816682278334583691316039097834531097412972514013904239941297009317897324160355764146728876564282590683568566

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -0.422565, 0.448711, 1.074519 ], [ -0.299389, -1.007978, 0.658674 ], [ 2.499556, 2.329683, -1.417112 ], [ 3.742799, 1.469223, -1.572021 ], [ 3.8375, -2.068543, -0.188276 ], [ 4.197289, -3.544715, -0.227106 ], [ 3.134948, -0.565342, 2.686008 ], [ 2.112295, 0.356269, 3.330102 ], [ -3.529788, -1.105079, -1.594337 ], [ -3.465902, -1.450863, -0.115691 ], [ -2.11568, 3.836392, -1.751536 ], [ -3.118254, 2.703997, -1.601306 ], [ 0.765997, -1.649673, -2.572523 ], [ 1.76169, -2.745444, -2.229122 ], [ -1.855698, -2.535809, -1.523749 ], [ -1.096998, -3.318732, -0.464765 ], [ -2.820323, -3.940052, 0.683871 ], [ -3.321493, -2.985186, 1.7549 ], [ 1.577308, 4.625003, -0.1671 ], [ 1.029897, 3.331291, 0.413151 ], [ -1.769183, 2.39118, 3.273928 ], [ -2.284181, 3.349366, 2.212468 ], [ -0.089738, -0.113841, 0.366175 ], [ 3.202906, 2.115815, -2.040449 ], [ 4.317201, -2.746919, 0.300276 ], [ 2.518692, -0.512515, 3.425215 ], [ -3.540463, -0.702593, -0.71862 ], [ -2.98073, 3.631713, -1.378997 ], [ 1.708709, -1.850152, -2.58216 ], [ -1.918388, -2.835787, -0.609926 ], [ -3.195103, -3.059994, 0.802314 ], [ 1.81899, 3.70857, 0.008203 ], [ -1.662055, 2.62524, 2.345096 ] ]

[ false, false, false ]

H22O11

H2O

A2B

[ "H", "O" ]

[ 0.6666666666666666, 0.3333333333333333 ]

[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

33

2

0

[ 0, 0, 0 ]

[ "OMol25_train_data0036_521494" ]

null

data/MD/9182/MD_2764341441059039020289182.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "H22O11", "data_id": "ani2x", "homo_energy": [-10.631951113282696], "homo_lumo_gap": [10.366939424791383], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [54.999963533849, 54.999963533849, 109.999927067697], "lowdin_charges": [0.016588, 0.020061, -0.010276, 0.027922, 0.023635, 0.031505, 0.030176, 0.028521, 0.025914, -0.01231, 0.030371, 0.033097, 0.026896, 0.02507, 0.062692, 0.069419, 0.067388, 0.068024, 0.051744, 0.038872, 0.035631, 0.039617, -0.059925, -0.069889, -0.057633, -0.061798, -0.060926, -0.062574, -0.051133, -0.105787, -0.099476, -0.04497, -0.056447], "mulliken_charges": [0.265719, 0.309983, 0.337665, 0.295733, 0.323507, 0.301979, 0.315251, 0.315584, 0.258565, 0.395664, 0.314447, 0.324785, 0.295367, 0.294337, 0.216298, 0.259788, 0.293127, 0.265848, 0.309122, 0.321223, 0.297585, 0.306518, -0.59075, -0.627707, -0.625858, -0.632722, -0.609505, -0.643507, -0.585784, -0.473583, -0.603192, -0.644682, -0.580804], "n_basis": 638, "n_scf_steps": 12, "nbo_charges": [0.47645, 0.4693, 0.48547, 0.46023, 0.47333, 0.46573, 0.47329, 0.46582, 0.4482, 0.49538, 0.46597, 0.47783, 0.47087, 0.45736, 0.46392, 0.46307, 0.48059, 0.4606, 0.47695, 0.47803, 0.46982, 0.48069, -0.94638, -0.95136, -0.93887, -0.93912, -0.95325, -0.94377, -0.92808, -0.92957, -0.92885, -0.9497, -0.94996], "nl_energy": 12.465900768162136, "num_atoms": 33, "num_ecp_electrons": 0, "num_electrons": 110, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "ani2x/ani2x_033_57282_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "2764341441059039020289182394098593446815503570317617776619244209670196565514726537256929362157819381714102905107550908122661125689459891254187157922737310", "id": "MD_2764341441059039020289182"}

PO_1000834536483786973879483

10008345364837869738794833510077173222929080629739042413518295478822504740816936953106544109283680142685738336336455612115515145740118128951580346762547884

2025-06-19T02:29:41

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-22,880.355302

[ [ -0.05489141111294119, -0.1495959977162174, 0.270691366169603 ], [ -0.033728659401853885, -0.2664971252673679, -0.23993752477100044 ], [ 0.2014957243879015, 0.4048061849454932, -0.1648889718909934 ], [ -0.12657027593650905, -0.42576114008346777, -0.23098298885199836 ], [ 0.2568068938345023, -0.004900574415789896, 0.08542136083143173 ], [ -0.09733055730338576, 0.374240034091771, 0.10269552440706979 ], [ 0.09304663631614492, -0.01257732338966066, 0.09041372363697812 ], [ 0.07520060793239361, -0.0281641232557917, -0.08472181503073282 ], [ -0.22227594734190273, 0.10272761177693426, -0.043245547046557496 ], [ -0.020029563618614386, -0.12797846924378187, 0.31689728161855946 ], [ 0.024761216544012053, 0.05070272379395191, 0.05977974707676356 ], [ -0.02002555269738133, 0.06781974153256147, -0.43899646024361827 ], [ 0.5118333500180638, -0.3840124894099143, 0.1920754073851938 ], [ -0.48655436468051766, 0.4524787605920043, -0.31935407371794133 ], [ -0.06526905273867235, 0.19558768883367492, -0.07182212670248193 ], [ 0.21403129305908467, -0.21342518115428918, 0.09625691596460363 ], [ -0.03658736637761497, 0.08546203568650029, -0.014230954223156338 ], [ -0.13546022573924552, 0.13787258917266126, 0.04444162432708208 ], [ 0.13908794972834476, -0.34449853892797877, 0.1782148463112902 ], [ -0.001251098892311394, 0.15737358536365256, 0.00879754434817488 ], [ -0.22587868020639598, 0.0807380446490991, -0.00394237561762588 ], [ 0.04220928955055013, -0.035301609012084595, 0.2738142797260749 ], [ -0.07034374227363062, -0.04760140750565793, -0.09294996283001482 ], [ -0.023777049601967346, 0.09675601854778383, -0.07150953195663891 ], [ 0.15965163435782798, -0.28925869188843245, 0.32279606120070975 ], [ -0.30701036077907273, -0.02563276915912861, -0.19247233432106525 ], [ 0.06971109658221644, 0.18331884642449006, -0.15252402163841647 ], [ 0.13955877017462517, -0.5571990803128288, 0.09802084713200838 ], [ 0.07090614542139921, 0.18633341368560238, 0.09586549118991089 ], [ -0.1227991358022945, 0.2590688477216783, -0.1406764288028368 ], [ 0.018263009925788016, -0.05026054543904086, 0.16021892260197015 ], [ -0.06831699292132641, -0.009211954786857065, -0.11472607695735738 ], [ 0.101536265326582, 0.1365909969945652, -0.019419697902921286 ] ]

null

0.737197

0.301017

null

CO_6812349974342680527518952

6812349974342680527518952686074712064458497606122410136195583621227900392774198175320681254757276646191479540101197537706294701090180528454783272134343753

5761678827325494405804765103726086286387034157095353337759055297996039232875686682929277209078618533258442030094723620551554398900142122757358684154380248

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 4.581548, 3.276002, 15.108768 ], [ 4.65154, 3.861622, 15.883134 ], [ 3.857416, 2.659138, 15.308908 ], [ 4.664044, -0.985456, 18.611245 ], [ 4.280477, -1.856538, 18.768682 ], [ 4.988213, -1.016169, 17.696974 ], [ 0.568265, 3.696005, 14.633095 ], [ -0.077917, 3.419094, 15.292854 ], [ 1.405146, 3.326149, 14.951929 ], [ -0.438886, 0.14302, 14.979035 ], [ -0.509491, -0.151089, 14.065301 ], [ 0.238893, -0.431163, 15.376291 ], [ -0.454365, 0.838251, 17.879344 ], [ 0.276769, 0.382187, 18.345531 ], [ -0.829166, 0.18487, 17.276448 ], [ 1.904479, -1.333315, 15.502088 ], [ 2.234595, -1.600302, 16.366269 ], [ 2.625428, -0.829416, 15.101763 ], [ 2.278272, 1.774213, 16.08975 ], [ 1.416417, 1.351435, 16.231441 ], [ 2.805068, 1.565169, 16.872594 ], [ 5.046207, 1.742882, 19.266519 ], [ 5.396876, 1.952139, 20.139837 ], [ 5.061821, 0.776941, 19.196893 ], [ 5.925601, 0.581343, 16.250882 ], [ 6.220936, 1.498683, 16.358113 ], [ 6.690648, 0.049819, 16.501972 ], [ 1.732204, -0.397039, 19.152658 ], [ 1.338857, -1.250195, 19.380732 ], [ 2.685215, -0.502668, 19.286575 ], [ 5.36842, 4.075739, 17.720945 ], [ 5.609988, 4.695695, 18.416553 ], [ 5.142854, 3.246764, 18.17894 ] ]

[ false, false, false ]

H22O11

H2O

A2B

[ "H", "O" ]

[ 0.6666666666666666, 0.3333333333333333 ]

[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]

33

2

0

[ 0, 0, 0 ]

[ "OMol25_train_data0036_527508" ]

null

data/MD/3125/MD_7712838885967593065093125.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "H22O11", "data_id": "elytes", "homo_energy": [-10.217766606605803], "homo_lumo_gap": [9.51323661104891], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [55.000018406429, 55.000018406429, 110.000036812858], "lowdin_charges": [-0.074059, 0.004788, -0.009524, -0.051091, 0.064638, 0.045521, -0.067057, 0.029503, -0.000592, -0.067485, 0.047929, -0.01174, -0.065175, -0.012053, 0.017316, -0.040805, 0.037551, 0.063056, -0.055046, 0.024486, 0.053283, -0.051147, 0.063256, 0.003884, -0.055993, 0.0427, 0.042364, -0.043687, 0.065626, 0.019486, -0.064717, 0.048201, -0.003418], "mulliken_charges": [-0.61828, 0.340058, 0.346731, -0.700423, 0.310736, 0.265825, -0.642742, 0.293039, 0.366804, -0.602984, 0.261361, 0.355859, -0.619485, 0.371784, 0.308291, -0.641308, 0.281643, 0.329036, -0.557776, 0.265519, 0.233851, -0.625365, 0.281335, 0.373016, -0.594888, 0.314362, 0.299296, -0.644836, 0.306157, 0.292577, -0.625556, 0.27617, 0.400192], "n_basis": 638, "n_scf_steps": 11, "nbo_charges": [-0.98179, 0.49119, 0.47933, -0.97665, 0.48256, 0.50645, -0.95406, 0.4675, 0.48402, -0.97607, 0.47565, 0.48677, -0.96756, 0.48241, 0.47473, -0.9545, 0.47292, 0.49665, -0.98747, 0.50995, 0.48108, -0.97756, 0.4789, 0.50351, -0.96429, 0.50415, 0.46244, -0.96287, 0.47597, 0.49522, -0.98135, 0.47333, 0.49942], "nl_energy": 12.239071862739987, "num_atoms": 33, "num_ecp_electrons": 0, "num_electrons": 110, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/md_based/outputs_241029/66_H2O_3_shell_57_0_1/step2/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "7712838885967593065093125799696602957204286970674222691576687932956243412848919149298885529160630460889915746113089257774608523062986109044249400675285390", "id": "MD_7712838885967593065093125"}

PO_1000801011188463593880124

10008010111884635938801240103343594153009827737813394267377622203143535686418482087791976666839823488206556006179253034366578750017777793299857074347624432

2025-06-19T04:01:38

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-17,717.904893

[ [ 0.9355487660064711, 0.5653135853438409, 2.035145598840805 ], [ -1.7337487794377315, -0.3475767667081491, 4.525044150612757 ], [ -0.6840265180068573, -0.2114881633090579, 1.768168859953684 ], [ 1.3158326413316546, -1.1395467396010626, 2.306012622791589 ], [ -3.621512049128497, 0.09044997619427692, -0.02823894236340835 ], [ 2.6531085931724423, 3.8956482824166256, -0.17361977039608487 ], [ -0.4073189242538695, -0.7819658097404604, -1.2577563016493303 ], [ 1.0660530357636704, -0.9096813065331414, 0.1284942839987665 ], [ 0.45379984491762587, 0.975583519183899, -0.31249575836388266 ], [ -0.8933371624629018, -0.37121441108623415, -2.982516658025847 ], [ 0.21814881223722074, -0.3148903297620851, -0.8515623893792663 ], [ 0.26472635496504016, 0.0909437823045468, -0.9149366932118557 ], [ 1.579814096232822, -0.4732887055007839, -2.077672985298377 ], [ 1.8263596137352847, -0.20344662619124726, -0.8470958686317871 ], [ 0.1636093851735139, -0.780871085354171, -0.3240702486011448 ], [ -0.023634867586462167, 0.7528515609510378, -0.33351396264437866 ], [ 0.7558433482364291, -0.15683771600250268, -0.07551232850309611 ], [ -3.031069990837484, -3.968444754446338, -0.25297882947201855 ], [ -1.6246860718393843, 2.092715019785751, -0.9690244288382398 ], [ 0.7864899232030808, 1.1957466366331881, 0.6381297520252489 ] ]

null

4.999994

2.295947

null

CO_2812984910348363588799704

2812984910348363588799704054689850605403652515978348109901594032361781035823584013083881208662170042354690478715626366905755150834485193602022055366337820

9663798500214624821615010727372553296572682623367110613480603439795472063465062883112804085423352971191152202812113292885255955332864351920206575427581990

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 1.101095, -1.00119, -0.474294 ], [ 1.773799, 1.435874, -1.302732 ], [ 2.666994, 0.480386, 0.961969 ], [ -4.407183, -0.186895, -0.770458 ], [ 1.595796, 0.42768, -0.063773 ], [ 0.329845, 0.95477, 0.583564 ], [ -3.287638, -0.013406, 0.409512 ], [ 1.866293, -1.707384, -0.292364 ], [ 0.201781, -1.446229, 0.014031 ], [ 1.009823, -0.923247, -1.484433 ], [ 2.113298, 2.365797, -0.802068 ], [ 0.724524, 1.568445, -1.551105 ], [ 2.410508, 0.995791, -1.972169 ], [ 3.607129, 0.188447, 0.619015 ], [ 2.7103, 1.49833, 1.422756 ], [ 2.441073, -0.27141, 1.759248 ], [ -4.805291, -1.072999, -1.261564 ], [ 0.805336, 1.988514, 0.978853 ], [ -4.995656, 0.648056, -0.814449 ], [ -0.167186, 0.244344, 1.135891 ] ]

[ false, false, false ]

C5H13NS

A13B5CD

[ "C", "H", "N", "S" ]

[ 0.25, 0.65, 0.05, 0.05 ]

[ 6, 6, 6, 6, 6, 7, 16, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

20

4

0

[ 0, 0, 0 ]

[ "OMol25_train_data0030_900685" ]

null

data/MD/2468/MD_7878345708314134747552468.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C5H13N1S1", "data_id": "reactivity", "homo_energy": [-8.789304897256644, -8.789304897256644], "homo_lumo_gap": [8.340371450626632, 8.34028981646856], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [32.999996591757, 32.999996592034, 65.999993183791], "lowdin_charges": [-0.034498, -0.022783, -0.089842, -0.5346, -0.647796, -0.022926, 0.593508, 0.057175, 0.088928, 0.033111, 0.078349, 0.072371, 0.039252, 0.052757, 0.085421, 0.098483, 0.013289, 0.165857, -0.062135, 0.03608], "lowdin_spins": [-0.0, 0.0, 0.0, -7.5e-05, 0.0, 0.0, 7.9e-05, 0.0, 0.0, -0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, -2e-06, 0.0, -2e-06, 0.0], "mulliken_charges": [-1.541779, -1.565057, -1.407007, -0.392248, 1.174128, -0.575096, -0.144334, 0.380086, 0.358807, 0.397091, 0.308281, 0.41666, 0.483339, 0.393957, 0.36966, 0.341347, 0.268811, 0.273765, 0.261684, 0.197906], "mulliken_spins": [6e-06, -5e-06, -5e-06, -0.000109, 2e-06, 2e-06, 0.000106, 0.0, -1e-06, -1e-06, 1e-06, -1e-06, 2e-06, 1e-06, -0.0, 0.0, 2e-06, 0.0, 1e-06, -1e-06], "n_basis": 385, "n_scf_steps": 20, "nbo_charges": [-0.61774, -0.62431, -0.61879, -0.44845, 0.13674, -0.88832, 0.07672, 0.20086, 0.2127, 0.20938, 0.19737, 0.23934, 0.20481, 0.20553, 0.19976, 0.20928, 0.19566, 0.3521, 0.17505, 0.38232], "nbo_spins": [0.0, 0.0, 0.0, -0.00012, 0.0, 0.0, 0.0001, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1e-05, 0.0, 1e-05, 0.0], "nl_energy": 6.99563545897191, "num_atoms": 20, "num_ecp_electrons": 0, "num_electrons": 66, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "ani1xbb/aniBB_020_498268_0_1/orca.tar.zst", "spin": 1, "unrestricted": true, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "7878345708314134747552468453834852779686174599119098165435161481861589891367515622419134227461570469474298106453102026635061048716234932326072506587420433", "id": "MD_7878345708314134747552468"}

PO_1000896824315834765257644

10008968243158347652576448227108230256880363098567969875755269381819326231800348626820130781942895068913064660192108074575519849951349638850101072098796130

2025-06-19T02:29:43

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-22,878.542979

[ [ 0.05010201120620092, 0.07418476499702117, -0.14960386529248224 ], [ 0.011509338478258467, 0.18205571476847945, 0.150994420830743 ], [ 0.005299763922613297, -0.1163838215562203, 0.024531668436520146 ], [ 0.04545494758116709, -0.0594164501727693, -0.012239480408876202 ], [ 0.04644040007488906, -0.11142051221858003, -0.03866106407717279 ], [ -0.05261696166346214, -0.1363592377381884, -0.054092157924153846 ], [ -0.12813098709477222, -0.1177207953005728, -0.09766865739450567 ], [ -0.32692083089030555, -0.4849053618330602, -0.1384567438548091 ], [ 0.043376313363168585, 0.016635604346508487, -0.32936718431006806 ], [ -0.011479770789681442, -0.0978851957190237, 0.0514957549126213 ], [ 0.032769997805086055, 0.08963565633983206, 0.0745961929558121 ], [ -0.040517195010870775, -0.14549565350848956, -0.028317361015721333 ], [ 0.10824879912043917, 0.32317961839913767, 0.05186985045070455 ], [ -0.05915450616301039, 0.13838845534971295, -0.2199829859482711 ], [ 0.08405245398341604, -0.07954232732304416, -0.036922278300575276 ], [ 0.09234935308639801, -0.061459294632072836, 0.07175234695744015 ], [ 0.0017175998849562348, -0.03339498160850375, 0.0454192606666063 ], [ -0.013942219316443289, -0.06508778995217843, 0.08868414241038981 ], [ 0.09247754829965456, 0.06773016429168986, 0.3288168653480658 ], [ -0.007444269808554703, 0.22084759658433045, 0.14116426995332418 ], [ -0.18803281015880857, -0.17457498671435762, -0.10787691473124082 ], [ -0.0569732334990993, -0.009103762757698693, -0.004907876349316744 ], [ -0.10013686519278166, -0.15903019867703952, -0.026112279934747344 ], [ -0.08118089149088234, 0.10488826419194208, -0.1112877404413524 ], [ -0.7071491189609643, -0.06397661050442022, 0.389406869935974 ], [ 0.9203385299376436, 0.13097118212638073, -0.5510137255507834 ], [ -0.7642772357261401, -0.042923490640369814, 1.9510924763705164 ], [ 0.055879640398286044, 0.07392755181743457, 0.03860357420616563 ], [ 0.681597288135436, -0.37393834082415106, -1.4437640593840484 ], [ -0.0739128965283138, 0.12929538838196908, -0.11250428370457896 ], [ -0.0031167943304882127, 0.10666618216159544, -0.034011532192918616 ], [ 0.17861002489688055, 0.46506955656324267, 0.007538063658927738 ], [ 0.16476242218388376, 0.2091431627835307, 0.08082458798801238 ] ]

null

2.095883

0.350033

null

CO_4804209598357282801737556

4804209598357282801737556839170071033882041661819004156296090020110505483106404384270942431005146885761361652660187078124455427942185954867107467513851406

7621519967487931988283368071563786094358537763139364499870138036184084860809279839009607195789797243417555024681854195302861937278840739837646423131426410

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -1.017755, -0.69581, 0.046439 ], [ 0.240775, -0.28655, 0.793869 ], [ 2.193253, 2.125051, 2.608546 ], [ 0.717509, 1.823327, 2.811484 ], [ 2.692602, -3.472257, 0.198552 ], [ 1.562045, -2.464962, 0.067252 ], [ 3.489394, -2.160995, -1.015126 ], [ 4.688558, -1.232491, -0.915498 ], [ 0.48453, 4.234126, 0.590313 ], [ -0.8331, 3.49616, 0.761485 ], [ -2.469607, -0.274109, 1.729375 ], [ -2.867702, 0.36079, 3.05167 ], [ 0.260135, 2.923456, -1.427261 ], [ 1.405644, 3.189837, -2.390013 ], [ -4.791728, 0.217111, -0.838821 ], [ -6.079284, -0.414825, -0.335931 ], [ -1.916856, 1.174155, -2.773829 ], [ -2.63245, 0.30687, -3.796465 ], [ 5.53565, -0.416711, 0.420319 ], [ 4.73775, 0.645294, -0.318291 ], [ -2.227141, -2.718477, -0.417446 ], [ -3.027745, -3.222007, 0.772316 ], [ -0.553554, 0.077259, 0.386837 ], [ 1.596742, 1.525237, 3.070485 ], [ 2.160466, -3.008395, -0.457689 ], [ 4.432902, -2.115031, -1.20662 ], [ -0.037964, 3.515319, 0.217075 ], [ -2.858348, -0.483159, 2.586211 ], [ 0.657693, 3.620596, -1.961053 ], [ -5.128382, -0.399826, -0.179244 ], [ -2.469507, 0.388174, -2.849983 ], [ 4.674767, 0.016597, 0.409557 ], [ -2.492875, -3.528892, 0.031556 ] ]

[ false, false, false ]

H22O11

H2O

A2B

[ "H", "O" ]

[ 0.6666666666666666, 0.3333333333333333 ]

[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

33

2

0

[ 0, 0, 0 ]

[ "OMol25_train_data0036_529304" ]

null

data/MD/7283/MD_1128106195420675291727283.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "H22O11", "data_id": "ani2x", "homo_energy": [-10.446396671982537], "homo_lumo_gap": [10.28391748603104], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [54.999974254804, 54.999974254804, 109.999948509608], "lowdin_charges": [0.024996, 0.040053, 0.033544, 0.019912, 0.072647, 0.052434, -0.034379, -0.032269, 0.064597, 0.059506, -0.006203, 0.034971, 0.000166, 0.035238, 0.022521, 0.034711, 0.030433, 0.039137, 0.055103, 0.055387, 0.01565, 0.036002, -0.042095, -0.057426, -0.031433, -0.090285, -0.067857, -0.060493, -0.087906, -0.059848, -0.057017, -0.047773, -0.052024], "mulliken_charges": [0.269847, 0.323698, 0.306921, 0.311256, 0.345665, 0.313146, 0.412755, 0.325544, 0.293389, 0.294109, 0.315121, 0.279234, 0.339674, 0.291937, 0.311891, 0.291627, 0.316593, 0.297892, 0.343295, 0.354238, 0.291268, 0.334044, -0.596327, -0.61407, -0.711698, -0.670508, -0.599113, -0.600507, -0.623839, -0.59582, -0.605086, -0.721018, -0.625155], "n_basis": 638, "n_scf_steps": 12, "nbo_charges": [0.46713, 0.47842, 0.46972, 0.46808, 0.48777, 0.47112, 0.48089, 0.45106, 0.48256, 0.47135, 0.47256, 0.46556, 0.48753, 0.45526, 0.47297, 0.46884, 0.47501, 0.47387, 0.47716, 0.47116, 0.45712, 0.47798, -0.94441, -0.93748, -0.92456, -0.9898, -0.94592, -0.9412, -0.95078, -0.94169, -0.94857, -0.92493, -0.93378], "nl_energy": 12.461901754762634, "num_atoms": 33, "num_ecp_electrons": 0, "num_electrons": 110, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "ani2x/ani2x_033_33543_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "11281061954206752917272837900999802459094149378781044786584215615772678428880220571114328371513249240348121899428349689745366810640303691168584609708584831", "id": "MD_1128106195420675291727283"}

PO_1000891891060115022944130

10008918910601150229441307215047965741070162605773135366018698053164685884212257671792200981682481467655080313431166768526146030783207860680021889017891856

2025-06-19T02:29:48

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-6,185.828298

[ [ 0.00009518224618447967, -0.007799544870082832, -0.06440588192049156 ], [ 0.26223989233294703, 0.6532242884431227, -0.26855395652892006 ], [ 0.004673957366122148, -0.34095802676466497, -0.0213405177970191 ], [ 0.6277069618246123, -0.6258126757171333, 0.9674299848039654 ], [ -0.5765150084843615, 0.645749268238448, -0.8301111598718014 ], [ 0.07507935469819425, 0.004041363096775055, 0.06672095480297208 ], [ -0.15801574413747851, 0.0490400940987154, -0.02833299332411684 ], [ -0.11700232617918459, -0.08100261118427964, 0.10339028795552929 ], [ -0.29924007506516437, -0.18616948013571794, -0.06084454382000614 ], [ 0.06904533507959598, -0.10506351059658643, -0.09513817747298314 ], [ 0.11193241889646574, -0.005249267452730445, 0.23118600317287155 ] ]

null

1.312089

0.444351

null

CO_4570433166438502060881723

457043316643850206088172339766212023136683324922185099832516117536626625474338511258247174414582530716776033992844731155358594567557833569120487507408416

4001494675176520578067971727462826815719733956615166922690593949574316470182683326090566723731106312737370710291629195537779323867735135579981993494944783

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 1.344478, -0.489222, -0.354038 ], [ 0.160481, 0.095304, 0.260321 ], [ -0.253694, 1.269265, 0.021294 ], [ -2.71149, -0.684968, 0.05011 ], [ -1.982469, -1.175156, 0.842507 ], [ 1.004453, -1.299084, -1.001311 ], [ 2.005019, -0.898225, 0.412171 ], [ 1.88392, 0.255438, -0.945011 ], [ -0.592995, -0.553427, 0.752859 ], [ -1.198766, 1.57412, 0.465192 ], [ 0.273977, 1.924283, -0.667646 ] ]

[ false, false, false ]

C3H6N2

A6B3C2

[ "C", "H", "N" ]

[ 0.2727272727272727, 0.5454545454545454, 0.18181818181818182 ]

[ 6, 7, 6, 6, 7, 1, 1, 1, 1, 1, 1 ]

11

3

0

[ 0, 0, 0 ]

[ "OMol25_train_data0025_542880" ]

null

data/MD/6210/MD_7478621869333796441806210.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C3H6N2", "data_id": "trans1x", "homo_energy": [-9.098861624669846, -9.09888883605587], "homo_lumo_gap": [8.579151362990455, 8.57923299714853], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [19.000001470882, 19.000001470833, 38.000002941715], "lowdin_charges": [-0.032323, -0.053899, 0.089664, -0.322742, -0.193757, 0.102601, 0.096583, 0.08965, 0.024045, 0.092388, 0.10779], "lowdin_spins": [-4e-06, -7.2e-05, 7.4e-05, -9e-06, 1.2e-05, -3e-06, -3e-06, -0.0, 0.0, 2e-06, 2e-06], "mulliken_charges": [-0.77366, -0.024682, -0.225911, -0.232345, -0.639896, 0.310206, 0.284997, 0.289353, 0.442556, 0.325616, 0.243767], "mulliken_spins": [3e-06, -0.000111, 9.6e-05, -1e-05, 1.5e-05, -3e-06, -4e-06, -2e-06, 1.1e-05, 5e-06, 1e-06], "n_basis": 239, "n_scf_steps": 17, "nbo_charges": [-0.42904, -0.40553, 0.08533, -0.0106, -0.81079, 0.24141, 0.23041, 0.20709, 0.46428, 0.23791, 0.18953], "nbo_spins": [1e-05, -0.00011, 0.00012, -1e-05, 2e-05, 0.0, 0.0, 0.0, 0.0, -1e-05, -1e-05], "nl_energy": 4.090290564062362, "num_atoms": 11, "num_ecp_electrons": 0, "num_electrons": 38, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "trans1x/t1x_rxn2146_714_119_0_1/orca.tar.zst", "spin": 1, "unrestricted": true, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "7478621869333796441806210512034101693447094047361648145976407510805693668801783014788370974543467284517538854898046538418638276979183540806113784613484363", "id": "MD_7478621869333796441806210"}

PO_1000890476936971580112707

10008904769369715801127075981130949577448302844810086948835512695254114700916426502583135807715375543322021413346937829198686740032517715055233017309355384

2025-06-19T02:30:07

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-9,709.120605

[ [ -0.2583357233111694, -0.3558291343010307, 0.035833313185800166 ], [ -0.41197138719594784, -0.16931785168536234, 0.019813076716163464 ], [ 0.6572607664435243, 0.6808006060500031, -0.08010863854791163 ], [ 0.0017950415179944982, -0.01672816406727135, 0.15359658311378968 ], [ 0.10382454731210838, -0.10584620587977066, -0.13112298006843184 ], [ -0.10579606936435741, -0.22464887004986006, 0.08131227487229852 ], [ 0.05660777686828725, 0.2892137490017954, -0.03777480475086835 ], [ 0.08860469531673502, -0.4935709571570809, 0.10347595711930203 ], [ 0.11380701035224922, 0.19164613596912247, -0.056425177108048966 ], [ 0.10840352812031442, 0.06785943936835533, 0.046085947766434376 ], [ -0.1410457935107477, 0.24149437927423187, -0.17641317134664103 ], [ -0.2131544439710578, -0.10507312652313235, 0.04172767047018069 ] ]

null

0.949683

0.349782

null

CO_6059587934134846397915559

6059587934134846397915559128071902327320500959278737700350920752332742977880360530012383980614674150868327879597531708041339666441923601799703240718247603

8254714308699305530308340788728781577277355075585580149560813821342839771075021211287632288900205269117747681320125011752457980585728868065637591404428338

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -2.642725, -0.827526, 0.141467 ], [ -1.88414, 0.016036, -0.007066 ], [ -0.907118, 1.05213, -0.184282 ], [ -0.991296, 1.472723, -1.192605 ], [ -1.090435, 1.8604, 0.530624 ], [ 0.542, 0.575155, -0.000596 ], [ 1.454709, 1.35375, 0.166821 ], [ 0.716269, -0.756891, -0.076946 ], [ -0.042899, -1.393799, -0.273668 ], [ 1.994386, -1.347384, -0.06355 ], [ 2.227054, -1.644494, 0.885268 ], [ 2.665604, -0.624499, -0.323858 ] ]

[ false, false, false ]

C3H5N3O

A5B3C3D

[ "C", "H", "N", "O" ]

[ 0.25, 0.4166666666666667, 0.25, 0.08333333333333333 ]

[ 7, 6, 6, 1, 1, 6, 8, 7, 1, 7, 1, 1 ]

12

4

0

[ 0, 0, 0 ]

[ "OMol25_train_data0033_543363" ]

null

data/MD/0203/MD_1308971387860025657090203.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C3H5N3O1", "data_id": "geom_orca6", "homo_energy": [-9.862821287303955], "homo_lumo_gap": [10.55048022352574], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [25.999998470135, 25.999998470135, 51.999996940271], "lowdin_charges": [0.162846, -0.24757, -0.076176, 0.138739, 0.136996, -0.506141, 0.061487, -0.020025, 0.127873, 0.047067, 0.090538, 0.084364], "mulliken_charges": [-0.386944, 0.244342, -0.306388, 0.231531, 0.302523, 0.472555, -0.633639, 0.077873, 0.237696, -0.777422, 0.241704, 0.296169], "n_basis": 307, "n_scf_steps": 13, "nbo_charges": [-0.30599, 0.27008, -0.61107, 0.27709, 0.28151, 0.66126, -0.61588, -0.45516, 0.40773, -0.64034, 0.35458, 0.37619], "nl_energy": 5.554797574543335, "num_atoms": 12, "num_ecp_electrons": 0, "num_electrons": 52, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "geom_orca6/geom_85359637_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "13089713878600256570902033511256277444072643710814522818330358878508550288839090801147612375866531929827659170279143903078262536124013787968809512935081577", "id": "MD_1308971387860025657090203"}

PO_1000896589716740783435064

10008965897167407834350644641831564628466479052537380850201723057842418595081895022754299546135239744832329431237659542498850362169859025819934794381323305

2025-06-19T02:30:10

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-9,707.204313

[ [ -0.30048382060188183, -3.53645645346028, 1.8850438650947525 ], [ -3.726961790871, 0.6817823047328276, -2.7601557614291106 ], [ 4.668706556007405, 2.4918146408358783, -4.689549308194987 ], [ -1.2346939159357864, 0.22678638253467714, -0.07815994789345078 ], [ -2.3744403788454282, 0.3351175083845282, 2.81884952587099 ], [ -0.31927344391674345, 0.30167326443575176, -0.4484612059122921 ], [ 2.846817885317369, -0.1675840024272055, 2.924194932239367 ], [ 0.10213718360260136, 0.05582492731890178, 0.26836487758822836 ], [ -0.008713829222951578, -0.29710343675548784, 0.10318531959610663 ], [ 0.17968726578035904, 0.16931065259596967, 0.1767062771290568 ], [ 0.36643339297642963, -0.28425727879907814, -0.20587426197858885 ], [ -0.1992151042903716, 0.02309154202558415, 0.005855636467861393 ] ]

null

7.070915

2.255577

null

CO_2127108777269592124913853

2127108777269592124913853157283128937338983562616158172936301351758637253596047630151321439801706888852727765531958149401166435890918524532972768945077948

12236708774712510798404704400052899502564156043913049415422125389618131559298054100308716670877428246172348392716302972180419667589664641986926721379808264

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -0.110425, 0.961204, 0.330564 ], [ -1.108922, -0.081982, 0.058242 ], [ 0.860618, 0.054538, -0.018404 ], [ 2.084177, -0.0212, 0.578304 ], [ -0.717462, -0.684503, -1.136556 ], [ -2.328533, 0.031971, 0.672374 ], [ 0.615681, -0.523879, -1.234976 ], [ -3.018999, 0.075134, -0.006383 ], [ -0.099277, 1.344576, 1.270823 ], [ 2.769946, -0.528535, 0.042609 ], [ 2.323931, 0.704258, 1.238692 ], [ -1.270736, -1.331581, -1.795289 ] ]

[ false, false, false ]

C3H5N3O

A5B3C3D

[ "C", "H", "N", "O" ]

[ 0.25, 0.4166666666666667, 0.25, 0.08333333333333333 ]

[ 7, 6, 6, 7, 6, 8, 7, 1, 1, 1, 1, 1 ]

12

4

0

[ 0, 0, 0 ]

[ "OMol25_train_data0033_547386" ]

null

data/MD/8476/MD_3752717614451238546768476.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C3H5N3O1", "data_id": "rgd", "homo_energy": [-6.792070797226161, -6.792615024946649], "homo_lumo_gap": [7.436191515808958, 7.43681737768752], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [26.000001229866, 26.000001236044, 52.00000246591], "lowdin_charges": [0.178883, -0.365338, -0.480634, 0.169822, -0.135867, 0.021045, 0.054612, 0.104736, 0.141789, 0.105527, 0.101961, 0.103464], "lowdin_spins": [-0.000112, -0.000272, 0.000245, 0.00013, 0.00023, -6.3e-05, -0.000178, -5e-06, -4e-06, 4e-06, 8e-06, 1.7e-05], "mulliken_charges": [-0.242346, 0.206389, 0.504196, -0.381096, -0.383159, -0.530089, -0.658285, 0.343185, 0.253774, 0.275417, 0.225909, 0.386105], "mulliken_spins": [-0.000124, -0.000627, 0.000428, 0.000106, 0.00052, -7e-06, -0.000304, -6e-06, 5e-06, -9e-06, 4e-06, 1.6e-05], "n_basis": 307, "n_scf_steps": 24, "nbo_charges": [-0.57413, 0.26314, 0.60026, -0.78827, -0.11271, -0.69311, -0.57961, 0.48153, 0.38771, 0.41903, 0.39193, 0.20424], "nbo_spins": [-0.00012, -0.00047, 0.00039, 0.0001, 0.00044, -3e-05, -0.0003, -1e-05, 0.0, 0.0, 1e-05, -2e-05], "nl_energy": 5.469297260132336, "num_atoms": 12, "num_ecp_electrons": 0, "num_electrons": 52, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 1e-06, "s_squared_dev": 1e-06, "source": "rgd_uks/MR_287640_1_14_0_1/orca.tar.zst", "spin": 1, "unrestricted": true, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "3752717614451238546768476222346088733035216930213218207570892096101245531803550157701908997127881887108137252726233662871702676139682568992105952747960983", "id": "MD_3752717614451238546768476"}

PO_1000878525290305102609036

10008785252903051026090363161085129661223269711284195137982299263928267702123206301826669465873538884179091278675592512264386641571368009077887663625990671

2025-06-19T04:01:25

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-9,239.020286

[ [ -3.3936583501692903, 0.9425591878349834, -1.4037534231560862 ], [ 0.5041087270997318, -0.9556763915070271, -2.2328195323584072 ], [ -0.15094454142566524, 0.48846556864806956, 0.925876532297087 ], [ -0.1214738348671715, 0.623667655610521, 0.32776461558919323 ], [ -0.05613273981250539, -0.20201945814121802, -0.3160162159210312 ], [ 2.789596386078357, -0.7430523147359405, 3.143679638357531 ], [ 0.36343574357539005, -0.12188644553350556, 0.5115990196583324 ], [ 0.021677846557132653, 0.11644542519259471, -0.0005029592382119912 ], [ -0.19162150479898615, 0.014907822892268333, 0.02218440534004098 ], [ -0.007068065965720746, 0.002045775517127682, -0.39282767152710113 ], [ 0.24208028230666084, -0.1654568257778736, -0.585184460463414 ] ]

null

4.268102

1.335513

null

CO_2237256711518461320785778

2237256711518461320785778596688309419391839224980988189240607851229074283894589343025932643740757747392135419431313963625280795040471408312568079429522330

5387216499544970855929980807621783334257500995622242448598583739792945736052161643208013860470056629934156165050640017892367801585796891283297614036661394

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 0.149788, -1.634819, 0.907539 ], [ 1.46048, -0.54486, -0.799348 ], [ 1.182899, 0.768425, -0.424035 ], [ -0.027667, 1.086006, 0.023979 ], [ -1.075769, 0.21518, 0.265295 ], [ -0.940969, -1.128275, 0.548323 ], [ 1.556855, -1.45741, -1.499701 ], [ 1.942969, 1.518964, -0.553482 ], [ -0.242088, 2.126744, 0.219692 ], [ -1.954034, 0.615772, 0.559283 ], [ -1.913147, -1.606045, 0.761735 ] ]

[ false, false, false ]

C4H4N2O

A4B4C2D

[ "C", "H", "N", "O" ]

[ 0.36363636363636365, 0.36363636363636365, 0.18181818181818182, 0.09090909090909091 ]

[ 8, 6, 6, 6, 7, 6, 7, 1, 1, 1, 1 ]

11

4

0

[ 0, 0, 0 ]

[ "OMol25_train_data0036_871052" ]

null

data/MD/7929/MD_1881009291557310811037929.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C4H4N2O1", "data_id": "trans1x", "homo_energy": [-9.484963980969592, -9.485018403741641], "homo_lumo_gap": [9.821405557774868, 9.821405557774868], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [24.999999546184, 24.999999545667, 49.999999091851], "lowdin_charges": [-0.002358, -0.276947, -0.089004, -0.11514, 0.05234, -0.256515, 0.181348, 0.109814, 0.121778, 0.139067, 0.135616], "lowdin_spins": [-5.2e-05, 9.1e-05, 8.3e-05, -5.5e-05, 2e-06, 7e-06, -8e-05, 7e-06, -4e-06, 0.0, 1e-06], "mulliken_charges": [-0.495836, 0.33515, -0.439914, -0.118604, -0.139796, 0.001497, -0.450241, 0.342866, 0.328956, 0.28558, 0.350341], "mulliken_spins": [-6.5e-05, 0.000141, 0.000101, -9.7e-05, 1.7e-05, 1.9e-05, -0.000118, 1.3e-05, -1e-05, 1e-06, -1e-06], "n_basis": 298, "n_scf_steps": 20, "nbo_charges": [-0.5458, 0.26027, -0.3704, 0.04947, -0.61571, 0.50876, -0.2986, 0.25134, 0.21142, 0.41058, 0.13866], "nbo_spins": [-6e-05, 0.00013, 0.00012, -0.00011, 2e-05, 2e-05, -0.00012, 0.0, 0.0, 0.0, 0.0], "nl_energy": 5.319640006920445, "num_atoms": 11, "num_ecp_electrons": 0, "num_electrons": 50, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "trans1x/t1x_rxn6915_1114_17_0_1/orca.tar.zst", "spin": 1, "unrestricted": true, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "1881009291557310811037929974200116054193777918650297856752214700164371250976525832477673497499003066917591380383731764458698468283657283627196292944740088", "id": "MD_1881009291557310811037929"}

PO_1000845670728233222610509

10008456707282332226105098883307247105916115492446102762075299557080177416602820942629311045207295005049207688196554048947728795849347955235694472784267915

2025-06-19T04:23:17

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-59,078.007031

[ [ 1.1394342281182686, 0.5003628866225257, 0.6467384745430675 ], [ -0.2234688364542677, -1.8664060911440092, 1.0941036705173932 ], [ 0.37459489777676236, -2.4673788231324147, -1.061357943927974 ], [ -1.0171273043421643, 3.064137362456554, 1.8463257739451764 ], [ 0.9564177434482705, 1.4896034897608514, 0.49551954496740747 ], [ 0.14680362520700302, -0.26305575484940463, -1.301096825253804 ], [ 0.8406366399404176, 0.4081333983745156, 0.6508834016829629 ], [ 0.5776346211511225, 0.30035984199812665, -0.3454046471721801 ], [ 0.3991845188828934, 0.13507497161260365, -1.2541998486452184 ], [ -1.2553744829237663, 0.7895927307313204, -0.3510756269971195 ], [ -0.967055375045211, -1.2814039219084308, 0.21967645900634475 ], [ 0.7534941311014004, 1.0925035186336716, 0.7063327936459028 ], [ -0.8880340561059277, 0.10548522296879545, -1.438847132750924 ], [ -0.7349733423532879, -0.99251104660528, -0.8015003845412617 ], [ 0.36491844745787694, 1.1889841720121859, 0.7402081602051659 ], [ -1.1731910153908207, -0.8272011850951511, 0.6533877077723363 ], [ 0.6764257194260793, -1.3247083472218069, -0.4682677520259351 ], [ 0.4423949960796953, -0.10612959289150628, -0.04873012187829398 ], [ 0.21830348981502892, 0.2062699547848501, 1.2902907349650747 ], [ -0.616148772382618, 0.10266266570619899, 0.21171030663888876 ], [ 0.5321494373945063, -0.10535769624241105, -0.3087736234596053 ], [ 0.33293772696056273, -0.15148586152592675, -0.7506141353898639 ], [ -0.3042815973668493, 0.21272841214521318, 0.7124942885688185 ], [ -0.39802417993899675, -0.22700796022177003, -0.789493640408037 ], [ -0.14744357283194404, 0.06951836667476133, 0.02019683960285972 ], [ 0.009903478745089848, 0.031597368987154734, -0.10270467753501189 ], [ -0.13018956670660545, 0.05197027774773225, -0.059547062223179126 ], [ -0.0944744214309792, -0.10284685955051709, -0.08611951823631918 ], [ 0.017970212675774817, -0.023895783154879266, -0.22480406184833912 ], [ 0.1256269381157342, 0.0737891750348941, 0.08759116637438165 ], [ 0.037008667373287285, -0.38970450086029373, 0.22597494231598936 ], [ -0.5197877267321561, -0.7058770398652799, -0.9175483685773141 ], [ -0.07643149795233845, 0.41598446815582313, -0.5189536608039486 ], [ 0.07651840124572136, -0.3525525716080924, 0.6337783138639183 ], [ 0.2647534543943968, -0.0320886039940701, 0.3858377156812909 ], [ -0.391417575603346, -0.005537025340168774, -0.5490563445669843 ], [ 0.6001627830096634, 0.7113900511001175, 0.5326829927626372 ], [ -0.029615408255286333, 0.1292688545953504, -0.0752358320483506 ], [ 0.008796670173034342, 0.059557243792463035, 0.10167695610214154 ], [ -0.006396288081250706, 0.1503511307714411, 0.030907490535068843 ], [ 0.10273002861408752, 0.08475750194529362, 0.01892398917616905 ], [ 0.1288075472314817, 0.07899036285489495, 0.19301488855093688 ], [ -0.13253564709554155, -0.12162049060251358, 0.03944710179471787 ], [ 0.23092621888993045, 0.34169701329082225, 0.04750339704578348 ], [ 0.4166708499073469, 0.19058092784934316, -1.0828392553446868 ], [ -0.24755544690011977, -0.6575073352552231, -0.27809429263621693 ], [ 0.24322041237819095, 0.42348226833621905, 0.30289315013333923 ], [ -0.12099895207759094, 0.40180724999277634, 0.7636744662557055 ], [ 0.12071268543009822, -0.31134385263898884, -0.6296251077712214 ], [ -0.5043873832812951, -0.22999738209207513, 0.5164666839511844 ], [ -0.03598783649740706, -0.14492111475288763, -0.019714757723886464 ], [ -0.030460581349985475, -0.02872683493596283, 0.12173932699955968 ], [ -0.06521639654197171, -0.1391100612171937, 0.07122835609378815 ], [ -0.11800207400755773, -0.03248105721010464, 0.02837711345768047 ], [ -0.07615284177077514, 0.06892202496271302, 0.15333422772749408 ], [ 0.1816152847638495, 0.05614173867424623, -0.057147759994804384 ], [ -0.04165969049748708, 0.14856020301881384, -0.4060260192210135 ], [ 1.1207403526923294, -0.041639173092717974, -0.2722445697060709 ], [ 0.1762867759057326, -0.1949672301721612, 0.5787360304061336 ], [ -0.18874192046398633, 0.20914917916538028, -0.43267334576383737 ], [ -0.808919406114875, 0.15085439854205562, -0.3175180488124757 ], [ 0.663441647485733, -0.12416233480086313, 0.25243838354689757 ], [ -0.6071319643403693, -0.2355102390607114, 0.30777037893067 ], [ 0.02909707381901429, -0.017057059608382063, 0.1596287001159056 ], [ -0.09662427521189801, 0.03993386308179636, 0.006058187990130796 ], [ -0.06502798608815219, -0.0035332616518540154, 0.151792337045786 ], [ -0.07889723749139407, -0.08710805605406659, 0.05179256308386755 ], [ -0.23093835449776384, -0.013844003168300471, -0.02027278999595236 ], [ 0.11235330851560132, 0.12447600941011504, -0.08164996358688169 ] ]

null

3.719194

0.782165

null

CO_2230480767961879629659421

2230480767961879629659421064542229808097227961299679325717332420935701664725389130953848725419797725253465288971313008506550333346321337582916021925971275

54773021760907483868371899728722479561199037766820757659245155665483851293279873648996078409359699900600509848078760332008740756359494420894200758439836

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 5.654792, -0.803881, -2.571583 ], [ 4.738363, -0.983337, -3.684741 ], [ 4.175997, -2.287519, -3.63523 ], [ 4.594921, -3.199085, -4.360999 ], [ 3.002354, -2.662138, -2.593512 ], [ 2.100573, -1.407602, -2.182933 ], [ 1.470217, -0.753364, -3.49604 ], [ 0.45569, -2.172424, -0.937366 ], [ 5.136994, -0.815668, -1.560528 ], [ 6.488224, -1.587485, -2.53634 ], [ 6.174572, 0.19901, -2.727026 ], [ 2.414878, -3.50866, -3.064244 ], [ 3.557176, -2.996839, -1.643534 ], [ 2.66994, -0.652979, -1.557261 ], [ 0.99885, -1.573675, -4.121573 ], [ 2.327229, -0.253702, -4.070978 ], [ 0.755463, 0.085941, -3.212941 ], [ -2.962056, -2.975047, 3.347587 ], [ -3.498985, -2.664897, 1.967273 ], [ -4.74723, -3.421569, 1.625298 ], [ -4.679357, -3.485502, 0.206767 ], [ -3.357275, -3.44828, -0.121269 ], [ -2.925928, -3.686178, -1.212157 ], [ -2.594568, -3.109122, 0.956658 ], [ -2.003723, -2.474043, 3.504433 ], [ -3.659278, -2.650275, 4.122775 ], [ -2.777362, -4.046442, 3.466597 ], [ -3.63393, -1.58548, 1.847845 ], [ -5.651121, -2.903918, 1.948685 ], [ -4.759967, -4.443432, 2.01783 ], [ -6.385794, -1.207595, -2.777771 ], [ -6.066701, -0.052618, -1.853973 ], [ -5.054893, 0.904344, -2.412176 ], [ -4.471046, 1.445838, -1.231057 ], [ -4.583689, 0.489918, -0.269728 ], [ -4.017558, 0.52702, 0.78731 ], [ -5.416125, -0.511502, -0.66924 ], [ -7.048506, -1.920269, -2.281167 ], [ -6.868657, -0.857359, -3.692483 ], [ -5.480086, -1.758277, -3.046175 ], [ -6.988266, 0.459095, -1.557039 ], [ -5.510445, 1.689024, -3.017056 ], [ -4.267411, 0.415377, -2.993637 ], [ -2.4253, 3.850505, 2.189745 ], [ -2.88185, 3.231835, 3.492527 ], [ -4.295921, 2.731407, 3.460032 ], [ -4.678819, 2.819814, 4.829606 ], [ -3.938898, 3.826575, 5.373948 ], [ -4.142698, 4.311098, 6.446965 ], [ -2.93943, 4.210539, 4.530523 ], [ -1.428444, 4.28376, 2.302823 ], [ -2.396873, 3.106795, 1.390619 ], [ -3.088183, 4.66634, 1.888337 ], [ -2.182307, 2.448981, 3.803888 ], [ -4.366885, 1.704434, 3.100855 ], [ -4.968833, 3.363777, 2.872319 ], [ 9.725579, 1.960684, -0.337789 ], [ 8.403, 2.164259, 0.368512 ], [ 7.946362, 0.968264, 1.152844 ], [ 6.531463, 1.130158, 1.151206 ], [ 6.220832, 1.815638, 0.015172 ], [ 5.113272, 1.949533, -0.412116 ], [ 7.341299, 2.322821, -0.571768 ], [ 9.956849, 2.822407, -0.968431 ], [ 10.53722, 1.822565, 0.379505 ], [ 9.688438, 1.090664, -0.999127 ], [ 8.44168, 3.065089, 0.989849 ], [ 8.336592, 0.961899, 2.171156 ], [ 8.185577, 0.014752, 0.671501 ] ]

[ false, false, false ]

C21H33IO14

A33B21C14D

[ "C", "H", "I", "O" ]

[ 0.30434782608695654, 0.4782608695652174, 0.014492753623188406, 0.2028985507246377 ]

[ 6, 8, 6, 8, 6, 6, 6, 53, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 8, 6, 8, 8, 1, 1, 1, 1, 1, 1, 6, 6, 6, 8, 6, 8, 8, 1, 1, 1, 1, 1, 1, 6, 6, 6, 8, 6, 8, 8, 1, 1, 1, 1, 1, 1, 6, 6, 6, 8, 6, 8, 8, 1, 1, 1, 1, 1, 1 ]

69

4

0

[ 0, 0, 0 ]

[ "OMol25_train_data0018_989505" ]

null

data/MD/5700/MD_1005439776595099795915700.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C21H33I1O14", "data_id": "elytes", "homo_energy": [-9.084575647007053], "homo_lumo_gap": [9.540148671827009], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [147.999977634334, 147.999977634334, 295.999955268667], "lowdin_charges": [-0.077594, -0.107211, -0.404518, 0.087906, -0.178697, -0.748294, -0.177351, 0.808061, 0.093843, 0.109, 0.107073, 0.119184, 0.124787, 0.078638, 0.086361, 0.082791, 0.073165, -0.017186, -0.342827, -0.10403, 0.053973, -0.550014, 0.118701, 0.051779, 0.088638, 0.091539, 0.090084, 0.136235, 0.143407, 0.140606, -0.013761, -0.3374, -0.099994, 0.070451, -0.517205, 0.136501, 0.083018, 0.09061, 0.091827, 0.095152, 0.16117, 0.143334, 0.14593, -0.017562, -0.340739, -0.110243, 0.062016, -0.543146, 0.155803, 0.084562, 0.087478, 0.085441, 0.090847, 0.162179, 0.123993, 0.142889, -0.021717, -0.344881, -0.108066, 0.063972, -0.551004, 0.153086, 0.082132, 0.088886, 0.091716, 0.090437, 0.161437, 0.142342, 0.140462], "mulliken_charges": [-0.520177, -0.320672, 0.405128, -0.560446, -0.448376, -0.18008, -1.117346, 0.038594, 0.209583, 0.334077, 0.164585, 0.383189, 0.302262, 0.288805, 0.324971, 0.314631, 0.352141, -1.666758, 1.273091, -0.555941, -0.323648, 0.585339, -0.546251, -0.287344, 0.376516, 0.395312, 0.379189, -0.227115, 0.312638, 0.351417, -1.436215, 0.440181, -0.52702, -0.312149, 0.580921, -0.492319, -0.262204, 0.345707, 0.403344, 0.342717, 0.228291, 0.31688, 0.332068, -1.424936, 0.571825, -0.205214, -0.349849, 0.591537, -0.535795, -0.36435, 0.360039, 0.346541, 0.368409, 0.227421, 0.096421, 0.310562, -1.420007, 0.495708, -0.486704, -0.31077, 0.650904, -0.519224, -0.328472, 0.350401, 0.379078, 0.341524, 0.253087, 0.312472, 0.291875], "n_basis": 1693, "n_scf_steps": 15, "nbo_charges": [-0.27956, -0.55537, 0.80781, -0.5419, -0.55356, -0.29561, -0.65845, 0.07267, 0.18488, 0.18394, 0.21595, 0.25938, 0.24544, 0.23235, 0.21984, 0.23061, 0.22731, -0.62509, 0.04381, -0.09277, -0.49057, 0.96956, -0.57883, -0.49297, 0.22989, 0.22157, 0.21491, 0.21334, 0.20528, 0.18096, -0.62975, 0.06253, -0.09705, -0.48478, 0.98048, -0.60879, -0.48689, 0.23208, 0.2215, 0.23131, 0.1837, 0.20691, 0.1933, -0.62829, 0.06216, -0.09897, -0.49273, 0.96499, -0.57315, -0.49184, 0.2258, 0.2352, 0.21374, 0.18327, 0.2189, 0.1797, -0.62629, 0.05962, -0.09564, -0.4878, 0.96514, -0.57107, -0.49074, 0.23136, 0.2231, 0.21815, 0.1859, 0.20717, 0.18297], "nl_energy": 30.76252092550542, "num_atoms": 69, "num_ecp_electrons": 28, "num_electrons": 296, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/carboxylate_mol1057_solv2_0_1/step1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "10054397765950997959157006638802564194600779302611875493156494451232279987947302842354796003864724137250240761556615655046811783844689800852101406024838824", "id": "MD_1005439776595099795915700"}

PO_1000857411414962784696981

10008574114149627846969816093960847598344275729185969905743738329862759810012890375797377280786532642754110933775053079484006104516351026173917169728812649

2025-06-19T04:23:16

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-111,623.954375

[ [ 0.2953123033145922, 0.39564205268103025, -1.2520658328609637 ], [ 0.6491244070339988, -0.39011644303975557, -1.0915738590827426 ], [ -0.5401616125120083, 0.15185430063663005, 0.35415940836053567 ], [ -0.4495690429256894, 0.19477542586191368, 0.14757588181056785 ], [ -0.05289098985898732, -0.2624880038066586, 0.5613438531865229 ], [ 0.18920050245829922, -0.1594563847690854, 0.4829442270383635 ], [ -0.17060818561486377, -1.202264023682437, 2.9446813295020133 ], [ -1.464912104383948, 0.7611889806428871, -0.8880729311886482 ], [ -0.531032498675234, -2.3545573681180216, -1.0067727512245566 ], [ 0.12829342940471106, -0.5923066738657812, 0.46735876414597666 ], [ -0.46685739899184453, 0.3670694325242718, 0.7510150732469684 ], [ 1.5775247858059538, -1.3361983510028392, -0.2898488629524299 ], [ -0.14005504454411544, 2.160270709003803, -2.145595468120985 ], [ -1.1397079992034584, -0.5589158060226446, 2.1261593151565945 ], [ 0.8936434322944927, -0.14422090046531652, -0.914304304630777 ], [ -0.08551314922118824, -0.5167918256813975, 0.07091303597838934 ], [ -0.37199942036243744, -0.007701740098476738, -0.9075178259044436 ], [ 0.646006687106303, 0.7348964149409206, 0.09706989884530412 ], [ 0.05843254034106006, 0.4717927347249876, 0.38663676318180984 ], [ 2.3697512519695145, -0.7133298457369717, -1.0668836049913157 ], [ -0.44154966871879486, 2.652842175442846, 1.6272302300307528 ], [ 0.12577174265666097, 0.030073990249599242, -0.49262977906312383 ], [ -0.15077315167605265, -0.08374356162640352, 0.5139114185933242 ], [ -0.6490666600526562, 0.07518204456617396, -0.3876612450244535 ], [ 1.1075941469744466, -1.165183468259357, 1.6058694519393002 ], [ 0.743284588212988, 1.9694049029027785, -1.2055658346103164 ], [ 0.5834887663790383, -1.205901312176015, 0.1468665143950547 ], [ 0.6352289303765408, -0.0162390373651067, -0.8613473402597125 ], [ -1.0283109354474715, -0.19405772807153182, -0.5118707852829056 ], [ -0.087374833738132, 0.13635342704460718, 0.17262526761855496 ], [ -2.110351091869572, 0.1719271616357346, 0.46068685378512103 ], [ 0.47287347230902826, 0.7153903793873543, -0.3855153507427006 ], [ -2.061478685131639, -4.381498421888339, 0.6272441117987309 ], [ 1.3384945519866978, 3.1360297317026817, -1.461247613616879 ], [ 0.27001804562312026, -1.1891373583500484, 1.095586888620551 ], [ 0.5773595645142556, -1.0279689787013198, 0.40144827254241766 ], [ 1.59385715422283, 0.33297809328322875, -2.516872151330466 ], [ -1.2156589579388362, 0.008466334814045096, 1.954754293190097 ], [ 1.000876131369224, 1.613662723317198, 0.43643733823072633 ], [ 0.7333023822831827, -1.2414092779433334, -0.7997420583791698 ], [ -1.2620568319642411, 0.7592988597228423, -0.5464089308648978 ], [ -0.7182240438164423, -0.3062399553699231, 1.473801180011544 ], [ 0.07849105458344637, -0.49574780752322223, 0.08762741893168044 ], [ 0.49757498783314824, 0.1759117033483747, -0.9796650429150717 ], [ -0.039443605094155725, -0.08681901261495098, -0.5874110359684319 ], [ -0.4095654515209184, 0.5207126554529126, 0.6384430666800311 ], [ -0.5519822087623655, 0.503554757170966, 0.26053293681587847 ], [ -0.14338848004325583, 0.12401665608479578, -0.0790268211004621 ], [ 0.20163543814418633, -0.1556730061829033, 0.09254984772598379 ], [ 0.4576243097354133, -0.5379682042402638, -0.7557643639413781 ], [ 0.0026840262138547277, 0.16616177089561698, 0.09929143498774708 ], [ 0.524539999906457, 0.38054653924388165, 1.1935787851287873 ], [ -0.707809943945144, 1.5236409386755834, 0.6046257042124462 ], [ -0.4655530782600945, -0.40235443220868616, -0.2570248205548318 ], [ 0.014976214241498673, -0.19335674245295442, -0.8936083110226699 ], [ -0.42296228839380007, 0.13269176449122821, 0.1784126155813202 ], [ 0.41819649121585434, 0.02453372531920377, 0.08975346429553636 ], [ 0.5447280977579113, -0.39689320299540876, -0.17083691096928225 ], [ -0.3654750913341314, -0.1358098443733937, 0.27302870480713365 ], [ -0.9663422023967332, -0.07145425323451665, -0.16060299402106898 ], [ -0.8654706701314299, 0.9151031464430277, 1.5107402733280577 ], [ -0.11302632052968155, -1.2759580678932134, -1.736912265005138 ], [ -0.3199620368171521, 1.0313024656225271, 0.3158753708792703 ], [ 1.9627981443009264, -0.5205971100681601, -1.144968785199217 ], [ 0.1328205767692899, 0.2787771262651114, 2.677232124662465 ], [ -0.697985912293709, 0.5938023361091748, -0.8616392633345853 ], [ -1.8381134641425583, 0.6561681503619857, -0.9961892670642621 ], [ 1.3482621222084674, -0.37468709754305557, 0.12503275613050369 ], [ -1.3228103587254973, -0.07813649943085751, 0.679316565193772 ], [ 0.3790214121560451, 0.01830332482638695, 0.43404862894817225 ], [ 0.23246286452079531, 0.09099247900208147, 0.017940027922392708 ], [ 0.7681711203344996, -0.17875539508054536, -0.06834589212303127 ], [ -0.04621805105678982, 0.11938949279972598, 0.1742958677341905 ], [ 0.7188982899601327, 0.3802044796535958, -0.11686281811116811 ], [ 0.25038283783702275, -0.23834621748281845, 0.2754278527693071 ], [ -0.0928192993575379, -0.005480255378100884, 0.1408465330007721 ], [ 0.05865910596866071, -0.2321614283635109, -0.1936949453882085 ], [ -0.17874500782299305, -0.12517257273092272, -0.5863859884830502 ], [ -0.016131256712485047, 0.3423006055143303, -0.29999433394524755 ], [ -0.17385543772956055, 0.4644803110964529, 0.9432800737935249 ], [ 0.7654514072060841, -0.46300825158185366, -2.6472887978853423 ], [ 1.343096467036826, 0.08481715154311857, 0.576360073796218 ], [ -0.5192572052659836, 0.15243557568302082, 0.6828113117173752 ], [ -0.4027651402585378, -0.18981201368013922, 0.1260177972476889 ], [ -0.1117818550840248, -1.9950500647800762, 1.8052720410862835 ], [ -0.2837182726918357, 0.7709176243598692, -0.20355728647962598 ], [ -0.38379307144963914, -0.2400755415990713, -0.11881978771843055 ], [ 0.11802161439305212, -0.10665173256074302, -0.0063959795488481635 ], [ 0.2825404502451282, -0.33499872340954917, -0.1640513578401566 ], [ -0.2038693670047981, 0.21385810353712398, 0.35815598283687494 ], [ 0.22129229462052893, 0.4972880012767162, 0.4890935863534456 ], [ 0.5103458638833375, -0.3525241866270584, -0.4769932540581162 ], [ -0.3075585714363243, 0.4247124898692917, -0.894877973281201 ], [ 0.26371560281430967, 0.3183729920999221, 0.10935895012685554 ], [ -0.23935907793829964, 0.12251939975732226, 0.17575666581609686 ], [ 0.16573373360915583, -0.004306546696760663, 0.04980314615227104 ], [ 0.28135609719590027, 0.08347904651329009, -0.49003589573287865 ], [ -1.8697267739705112, -0.20034268737753164, 0.09994752914175452 ], [ 0.1277681529893818, 0.7077832044702569, -0.800333257884509 ], [ 0.1888863136283764, -0.3348216258104896, -0.025284178966322242 ], [ 0.042630384857954076, 0.2742917336190101, 0.03683259821556947 ], [ 0.5261138236918282, -0.447441557743955, 0.42347928585632777 ], [ 1.0604228850600006, 2.516577245775702, -2.7087997202727743 ], [ -1.8796892338265538, -1.5599160702618249, 1.9961868009951782 ], [ 1.4760151571101245, 0.28814802666134515, -1.759119913119504 ], [ 0.3734817128683876, -2.9637516144590546, -0.7456613161539102 ], [ -0.4537101648326201, 0.34982797338330324, -0.06739612654387009 ], [ -0.32375287160306226, 1.470566320615016, 0.2993047126034971 ], [ 0.7738348496479793, -0.5650698961678992, 1.1883609879811163 ], [ -0.3047221302156134, 0.38619216798974554, -1.528534005469578 ], [ 0.46801943486395525, 0.3369793985897403, -0.7095469813714604 ], [ -0.4397870745251344, 0.14893578979684272, -0.021315115295876402 ], [ 1.641740148967875, -1.4218564076090887, 1.2567492004653633 ], [ -0.7833747229566723, 0.8752644656074158, -0.9222218117227653 ], [ -0.1709003143780048, -0.08654894391859178, 0.5911783194476147 ], [ -0.5919636886782876, 0.7414636813952471, 0.35772300903197307 ], [ -1.2051770323610453, 1.8059337402456042, -1.9333726891614726 ], [ 0.19652156499410514, 0.3914674035863566, 1.2536044325303777 ], [ 2.1051944355596715, 0.261464704671558, 1.2548477152684914 ], [ -0.40517745226988644, -1.1800233111789318, -0.5043894401639787 ], [ -0.5679575023453651, 1.3408460831147455, 0.12652055079763258 ], [ 1.148421417049873, -0.6597417269144387, 1.790025398193956 ], [ -0.5843257119430031, 0.5578685442042799, -0.5225842130067376 ], [ 0.058046617727546, 0.6319022311681891, 0.5434377638284099 ], [ -0.08198904069727632, -1.607156700544776, -0.3308878376780678 ], [ -0.37756632192358575, -0.5648328404386119, 0.9440285219800268 ], [ 1.0881064690988316, -0.5171538884557817, -0.3648411086689729 ], [ -0.25502187961959044, 1.6435968455443108, -1.2002116661407214 ], [ -0.8141153488840327, -0.8466907655872483, -0.4005067859160581 ], [ -1.0520453561558207, -0.08716030087423052, 2.7882306159764334 ], [ 0.6823108721604507, -0.4777633509348633, -1.2465511761199788 ], [ 0.42908043451415834, -0.3568419433344448, -0.004862213553740398 ], [ 0.3959866319526036, -0.18594240028744638, -0.41391015339146026 ], [ -0.4506238637879165, -0.16085629912355665, 0.4524789148582056 ], [ 0.2369705229219468, 0.21891777782849178, 0.08104097204632914 ], [ -0.38574366472058236, 0.716654179530237, 1.04272618635908 ], [ -0.10165433039262174, -0.3634807378840942, -0.475309747003641 ], [ -0.8890360665052527, -0.3548691871525856, -0.47900241706347546 ], [ 1.0282223352258746, 0.2686741298997105, -0.6538707666705843 ], [ -0.08439435930750064, -0.4231699821227785, 0.04877007682442328 ], [ -0.214737318040237, -0.1452734073345245, -0.2113065405680943 ], [ -0.386668696285473, -0.6683792457898279, 0.35926561962262044 ], [ -0.2412698191072477, 0.14143289883180488, 0.10767883692880827 ], [ -1.3348323752126479, 0.042073895247900894, -0.05410048829902251 ], [ -0.5922453273397421, 0.44726286606081556, -0.3262563035172953 ], [ -0.13339768662824636, 0.2142170809874826, -0.6111728132164733 ], [ -0.022829238061355606, -0.511286219224221, 0.981253727677832 ], [ 0.07621578238089388, 0.2553572029190875, 0.4225897355177295 ], [ 0.18028124207732116, -0.552613877434505, 0.5158158862700873 ], [ 0.2649327631423413, -0.6097253334499434, -0.1342256333304702 ], [ 0.6450974421160091, 0.23951828065801178, -0.7412043084888426 ], [ 0.21291779961830742, 0.5100478730045481, 0.10852282731596434 ], [ -0.3751558611066524, 0.04854330550855427, -0.6094916715770843 ], [ 0.9132948380317237, -0.07289741354741099, 0.42298486268125285 ], [ -0.5969476696868983, -0.8383230582978827, 0.1324277635987857 ], [ 0.6203715525320882, -0.3543536809300035, 0.06423618909909297 ], [ 0.01953673452761922, 0.146411480523371, 0.622784584452376 ], [ -0.139966701432854, -0.28731180100631976, 0.412647793066456 ], [ 0.35025734764350874, 0.6383652136704562, 0.09117050219834873 ], [ -0.10267582975537413, -0.2647647158270896, 0.3853579992174037 ], [ 0.43790307283107344, 0.6832747788080618, -0.09717814229652959 ], [ -0.5779043813150793, 0.5804099215340629, -0.05402268671151461 ], [ -0.17301062458933103, -0.16600333950691123, -0.45316375394771663 ], [ -0.8683910321656325, -0.11815932268872041, -0.2746543106140651 ], [ -0.3883547230212357, -0.06519572487100134, 0.14506885035163858 ], [ 0.5071858235944261, 0.5981374220531707, 0.2410179024005715 ], [ -0.32033973189993165, -0.6210776803573747, -0.3069898433743037 ], [ 0.07794001571250478, -0.283825282013451, 0.2781986280103435 ], [ 0.6958449031083297, -0.03261290339012464, -0.09775309242866825 ], [ -0.264204575250273, 0.26780365714800286, -0.5249705054521385 ], [ 0.388338422225968, -0.5086024501207018, -0.46188833038269006 ], [ 0.1435900545462505, -0.6229638417782535, -0.13058500240253124 ], [ -0.24941615439778883, 1.0218888849106085, 0.2572264979019606 ], [ 0.26831623231276075, 0.6121315262353083, 0.3153758054974863 ] ]

null

4.88269

1.183724

null

CO_7318645449700264744467107

73186454497002647444671079175245530041111649814699356576002399644091528627313462175386424328165153643108566581653625520369908098006035228120700502503107

11916897202096218806367873300754376443702178383370729219680954375001763257155947746934102966174109921288023399650309297699851329126930956390155331421067199

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -5.76858, 6.94944, -6.39869 ], [ -6.97496, 6.83484, -5.48631 ], [ -8.03505, 7.36195, -5.77205 ], [ -6.03641, 7.45195, -7.32813 ], [ -4.90595, 7.51645, -6.04871 ], [ -5.45155, 5.96473, -6.7421 ], [ -6.7374, 6.01566, -4.46306 ], [ -7.70465, 5.24868, -3.61526 ], [ -8.67924, 6.2158, -2.84081 ], [ -9.82448, 5.8869, -2.56248 ], [ -7.12136, 4.05743, -2.76994 ], [ -5.80567, 3.40671, -3.18062 ], [ -5.26863, 3.73011, -4.24236 ], [ -5.26362, 2.49299, -2.5263 ], [ -5.87733, 5.4982, -4.35071 ], [ -8.41345, 4.87317, -4.35329 ], [ -7.82975, 3.23523, -2.66856 ], [ -7.12553, 4.27091, -1.70106 ], [ -7.40979, 7.59449, -3.23496 ], [ -8.228, 7.4257, -2.66738 ], [ -8.97949, 8.42657, -2.11303 ], [ -10.03914, 8.18954, -2.01789 ], [ -8.61712, 8.63931, -1.10728 ], [ -8.74709, 9.36588, -2.61482 ], [ 8.833, -6.34297, 4.68551 ], [ 8.77613, -4.91702, 4.35738 ], [ 9.63641, -4.20447, 3.8374 ], [ 9.78778, -6.56589, 5.16176 ], [ 8.2571, -6.53175, 5.5915 ], [ 8.63762, -7.02211, 3.85564 ], [ 7.6165, -4.34225, 4.64064 ], [ 7.38828, -2.94959, 4.50702 ], [ 6.55882, -2.50795, 5.67854 ], [ 5.97439, -3.40097, 6.3944 ], [ 6.69819, -2.49531, 3.13645 ], [ 7.29412, -3.06103, 1.87875 ], [ 7.04301, -4.41466, 1.5563 ], [ 8.14467, -2.31646, 1.05451 ], [ 7.58314, -4.94482, 0.32154 ], [ 8.6662, -2.79581, -0.08693 ], [ 8.48835, -4.15677, -0.45436 ], [ 8.9943, -4.59764, -1.6947 ], [ 6.91136, -4.74116, 5.24375 ], [ 8.3249, -2.44724, 4.74887 ], [ 6.56729, -1.41538, 3.20517 ], [ 5.7261, -2.98812, 3.11983 ], [ 6.55295, -5.1593, 2.16601 ], [ 8.41211, -1.32197, 1.37988 ], [ 7.30084, -5.92892, -0.02233 ], [ 9.22227, -2.03253, -0.61095 ], [ 9.68718, -3.99774, -1.98042 ], [ 6.432, -1.20564, 5.76309 ], [ 5.41517, -0.66588, 6.58275 ], [ 4.16169, -0.50988, 5.77363 ], [ 4.11241, -0.88738, 4.6237 ], [ 7.00606, -0.64631, 5.14852 ], [ 5.64908, 0.34007, 6.93127 ], [ 5.1554, -1.24215, 7.47074 ], [ 3.10638, 0.03194, 6.38384 ], [ 1.86769, 0.20136, 5.69156 ], [ 1.26939, 1.48723, 6.29691 ], [ 1.60288, 1.9909, 7.39981 ], [ 0.90788, -1.08011, 5.63405 ], [ -0.11174, -0.94057, 4.51872 ], [ 0.35517, -0.96778, 3.14473 ], [ -1.44214, -0.80419, 4.78743 ], [ -0.52351, -0.8603, 2.13659 ], [ -2.36545, -0.59996, 3.74413 ], [ -1.89556, -0.67223, 2.41931 ], [ -2.87285, -0.58888, 1.47677 ], [ 3.10673, 0.39688, 7.32561 ], [ 1.98397, 0.48833, 4.64646 ], [ 0.37342, -1.16752, 6.57999 ], [ 1.41521, -2.03872, 5.52547 ], [ 1.40756, -0.98391, 2.90264 ], [ -1.77276, -0.7628, 5.81475 ], [ -0.19683, -0.78674, 1.10981 ], [ -3.37946, -0.36489, 4.03213 ], [ -2.52717, -0.4731, 0.58869 ], [ 0.32475, 2.06715, 5.53227 ], [ -0.3981, 3.33138, 5.85933 ], [ -1.87532, 2.93822, 5.59855 ], [ -2.2949, 2.81369, 4.46336 ], [ 0.07956, 4.44918, 4.81967 ], [ 0.27929, 4.1414, 3.29514 ], [ 1.90115, 3.2848, 3.00776 ], [ 1.65259, 2.55974, 1.36958 ], [ 0.05544, 1.6507, 4.65241 ], [ -0.23491, 3.67384, 6.88119 ], [ 0.99457, 4.92028, 5.17872 ], [ -0.75997, 5.14227, 4.7656 ], [ 0.0308, 5.06771, 2.77715 ], [ -0.44991, 3.34385, 3.15271 ], [ 2.52623, 1.96669, 1.09912 ], [ 0.83431, 1.83967, 1.36569 ], [ 1.44981, 3.31297, 0.60825 ], [ -2.08422, 2.77193, 7.65814 ], [ -2.51876, 2.6406, 6.7559 ], [ -3.9963, 2.53143, 6.80305 ], [ -4.36648, 2.75579, 7.80342 ], [ -4.40414, 3.29775, 6.14387 ], [ -4.44637, 1.63454, 6.37744 ], [ 1.11044, -2.46328, -2.03177 ], [ 0.42504, -3.45177, -1.58671 ], [ -1.71818, -0.82032, -4.28951 ], [ -2.09239, 0.3759, -3.35439 ], [ -2.8252, -0.28378, -2.19466 ], [ -2.07514, -1.48852, -1.54326 ], [ -1.69926, -2.53484, -2.59377 ], [ -1.00094, -3.74173, -1.90661 ], [ 0.56092, -1.54988, -3.16852 ], [ -0.82206, -2.01679, -3.74929 ], [ 1.65416, -1.21216, -4.28446 ], [ 3.12682, -1.49139, -3.75296 ], [ 3.31915, -1.14639, -2.29375 ], [ 2.3922, -2.0353, -1.39313 ], [ 3.18322, -3.19412, -0.68975 ], [ 4.54777, -2.58393, -0.64767 ], [ 4.72263, -1.64974, -1.88311 ], [ 3.03083, 0.458, -2.17616 ], [ -0.71351, -3.18941, -4.85435 ], [ -3.32422, 0.67879, -1.30542 ], [ -3.96467, 1.25241, -1.73249 ], [ 5.93476, -0.6434, -1.6722 ], [ 6.45352, 0.02546, -2.94951 ], [ 5.79495, 0.51111, -0.64241 ], [ 7.08629, 1.02125, -0.01374 ], [ 6.92859, 2.23136, 0.83804 ], [ 7.06508, 3.49893, 0.40616 ], [ 7.41184, 3.84511, -1.11573 ], [ 6.73304, 4.67974, 1.31324 ], [ 0.75643, -3.95651, -0.69127 ], [ -1.16607, -0.30958, -5.07844 ], [ -2.54167, -1.24651, -4.8625 ], [ -2.78548, 1.03, -3.88342 ], [ -1.09506, 0.80207, -3.24572 ], [ -3.71497, -0.73083, -2.63802 ], [ -2.66047, -1.94343, -0.74417 ], [ -1.28121, -1.14067, -0.88237 ], [ -2.64686, -2.81341, -3.05481 ], [ -1.50358, -4.06967, -0.99672 ], [ -0.98856, -4.50678, -2.68291 ], [ 0.39281, -0.59845, -2.66393 ], [ 1.79154, -0.19593, -4.65392 ], [ 1.60079, -1.94274, -5.09161 ], [ 3.83672, -0.81801, -4.23327 ], [ 3.45635, -2.45104, -4.15117 ], [ 2.04901, -1.36597, -0.60427 ], [ 3.08394, -4.01291, -1.40237 ], [ 2.71775, -3.33852, 0.28523 ], [ 5.27014, -3.36486, -0.41009 ], [ 4.54029, -1.9993, 0.27225 ], [ 5.14885, -2.3209, -2.62874 ], [ 3.58475, 1.01883, -2.92898 ], [ 2.04965, 0.76472, -2.53854 ], [ 3.05423, 0.92454, -1.19133 ], [ -0.0284, -4.02107, -4.68982 ], [ -1.71845, -3.57735, -5.02084 ], [ -0.47814, -2.8513, -5.8635 ], [ 6.7733, -1.26198, -1.35234 ], [ 5.60013, 0.35317, -3.54318 ], [ 7.2664, 0.72278, -2.74685 ], [ 6.97173, -0.74743, -3.51714 ], [ 5.22812, 0.23419, 0.24648 ], [ 5.36193, 1.37996, -1.13809 ], [ 7.75495, 1.13748, -0.86666 ], [ 7.59231, 0.31672, 0.64633 ], [ 6.52392, 2.11503, 1.83258 ], [ 7.41483, 4.93135, -1.20616 ], [ 8.33909, 3.33138, -1.36946 ], [ 6.51122, 3.55948, -1.65924 ], [ 6.16172, 4.54423, 2.23157 ], [ 7.74299, 5.0208, 1.54082 ], [ 6.16264, 5.34724, 0.66735 ] ]

[ false, false, false ]

C62H92N7O12S

A92B62C12D7E

[ "C", "H", "N", "O", "S" ]

[ 0.3563218390804598, 0.5287356321839081, 0.040229885057471264, 0.06896551724137931, 0.005747126436781609 ]

[ 6, 6, 8, 1, 1, 1, 7, 6, 6, 8, 6, 6, 8, 8, 1, 1, 1, 1, 1, 7, 6, 1, 1, 1, 6, 6, 8, 1, 1, 1, 7, 6, 6, 8, 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 6, 6, 8, 1, 1, 1, 7, 6, 6, 8, 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 6, 6, 8, 6, 6, 16, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 6, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 1, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

174

5

0

[ 0, 0, 0 ]

[ "OMol25_train_data0039_989385" ]

null

data/MD/4436/MD_3618611427777891004634436.json

null

{"basis_set": "def2-TZVPD", "charge": -1, "composition": "C62H92N7O12S1", "data_id": "biomolecules", "homo_energy": [-5.265756943733378], "homo_lumo_gap": [6.771662257707886], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [313.000077627736, 313.000077627736, 626.000155255472], "lowdin_charges": [-0.006625, -0.570979, 0.042304, 0.070685, 0.075479, 0.083083, 0.08057, -0.133214, -0.477199, 0.035723, -0.034279, -0.724329, -0.041544, -0.054886, 0.092627, 0.146044, 0.119551, 0.11306, 0.128089, 0.005231, -0.096643, 0.093222, 0.080506, 0.090137, 0.004541, -0.55843, 0.039829, 0.086975, 0.08413, 0.094119, 0.086725, -0.209, -0.40873, 0.013998, -0.047576, -0.22297, -0.024822, -0.07002, 0.00599, -0.046078, -0.248439, 0.015689, 0.130536, 0.157709, 0.107592, 0.124712, 0.10886, 0.103449, 0.102974, 0.115956, 0.089371, 0.085166, -0.085738, -0.476195, 0.084222, 0.162214, 0.13791, 0.14008, 0.112464, -0.194193, -0.391023, 0.009175, -0.057636, -0.251113, -0.032604, -0.059235, -0.027707, 0.007164, -0.274712, 0.060449, 0.14186, 0.118133, 0.109655, 0.120006, 0.115342, 0.10985, 0.101885, 0.112533, 0.049301, 0.116274, -0.159547, -0.469689, 0.086437, -0.177848, -0.443612, 0.790556, -0.417543, 0.119933, 0.136215, 0.09925, 0.105674, 0.086077, 0.052194, 0.016087, 0.021642, 0.040094, 0.131585, 0.034059, -0.056565, 0.080674, 0.081521, 0.078608, -0.160152, -0.064578, -0.133768, -0.09083, -0.371316, -0.089354, -0.266089, -0.121172, -0.138537, -0.343759, -0.08226, -0.148761, -0.329347, -0.197745, -0.126574, -0.147982, -0.178316, 0.010814, -0.026634, -0.02796, 0.04068, -0.288329, -0.056417, -0.167637, -0.216579, -0.100121, -0.303568, -0.031766, -0.071862, 0.110007, 0.104089, 0.114374, 0.127533, 0.10944, 0.149478, 0.117179, 0.100263, 0.142636, 0.117238, 0.100631, 0.11699, 0.104637, 0.093644, 0.097804, 0.118443, 0.143004, 0.121877, 0.116763, 0.100759, 0.109352, 0.136858, 0.073548, 0.064208, 0.062982, 0.077526, 0.075448, 0.067229, 0.108701, 0.064735, 0.068456, 0.077012, 0.111401, 0.098155, 0.090443, 0.079286, 0.102697, 0.059629, 0.071149, 0.071192, 0.072685, 0.077697, 0.069712], "mulliken_charges": [-1.254938, 0.771277, -0.656462, 0.380067, 0.301904, 0.29114, -0.224974, 0.703186, 0.283181, -0.719799, -1.014475, 0.457668, -0.784508, -0.775875, 0.10473, 0.181756, 0.384787, 0.381563, 0.224514, -0.105342, -1.081204, 0.369092, 0.320309, 0.326189, -1.257233, 0.867727, -0.674359, 0.380443, 0.364484, 0.236698, -0.121901, -0.314617, 0.405486, -0.828254, -1.241708, 0.643176, -0.679469, -0.460972, -1.135897, -0.491116, 0.644474, -0.595207, 0.338883, 0.436737, 0.685307, 0.286617, 0.608855, 0.552619, 0.446697, 0.267014, 0.314687, 0.019007, -1.008988, 0.657081, -0.622518, 0.311877, 0.428936, 0.345453, -0.056904, 0.143175, 0.427303, -0.821683, -1.380334, -0.355806, -0.293267, -0.129457, -0.455701, -0.976084, 0.766736, -0.559247, 0.309236, 0.028939, 0.35641, 0.457275, 0.895, 0.347061, 0.311365, 0.421745, 0.157481, 0.519584, -0.221361, 0.293765, -0.617224, -1.277012, -0.612345, -0.064753, -0.531946, -0.1267, 0.527857, 0.421698, 0.464218, 0.505285, 0.150013, 0.040756, 0.047764, 0.54493, 0.308884, -0.135546, -0.957475, 0.362561, 0.339627, 0.26176, -0.338945, -0.502536, -1.90502, -0.519238, 0.020515, -0.461376, -0.535246, -1.933826, 0.659458, 2.012797, -0.908579, -1.899418, 2.73687, 0.692456, -2.120316, 0.338183, -0.617352, -1.611223, -2.169035, -0.537278, 0.432178, 1.433063, -1.822393, 0.082704, 1.058594, -0.916975, 0.48394, -1.29924, -1.474095, 0.39673, 0.33818, 0.510376, 0.546852, 0.070576, 0.230032, 1.277209, -0.556626, 0.978033, 0.594303, 0.458531, 0.208636, 0.298535, 0.330641, 0.612003, 0.270673, -0.235619, 0.425974, 0.394493, -0.096473, -0.069693, 0.518698, 0.335785, 0.589348, -0.05381, 0.333246, 0.483737, 0.501826, -0.836539, 0.237308, 0.459174, 0.460588, 0.160462, 0.061749, 0.424088, -0.98903, 0.361002, 0.431027, 0.32578, 0.267359, 0.328754, 0.326956, 0.399066], "n_basis": 3907, "n_scf_steps": 100, "nl_energy": 62.050881701233074, "num_atoms": 174, "num_ecp_electrons": 0, "num_electrons": 626, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "pdb_fragments_400K/6rfj_ABS01_state0_1_1_CHEMBL4163100_ligstate0_-1_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "3618611427777891004634436751118642325712556311505451192871362318431708002315291581200926988086638656082800332097629109772663978997568568031277222876262671", "id": "MD_3618611427777891004634436"}

PO_1000845662315383937869963

10008456623153839378699633198873951002801061806439269269157665437753949330072079247202988173411576783927875130342532919858340831611317356166491730917348170

2025-06-19T04:01:27

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-29,107.795623

[ [ -1.437675223841932, -0.7843492739721712, -0.5919841546609896 ], [ 0.04546044974234577, 0.3655586521931534, 0.1470506053952386 ], [ -0.04250136689162406, 0.151804266965351, -0.025997403036867206 ], [ 0.2510472109438317, -0.06357371860876632, -0.006051811653811577 ], [ -0.12774115640415928, 0.11900984367839695, 0.06767611969917775 ], [ 0.14435943151405828, -0.08298919990218617, -0.13493068129234775 ], [ 0.35338401501087835, 0.1578936681502057, 0.20741353013487526 ], [ -0.6633117039221953, 0.8213550102876344, -1.0629375269848593 ], [ 0.05833812942588193, -0.36236025104219266, 0.2372478935518329 ], [ 0.9310955635743682, 0.32510907720050664, 1.1259395864737807 ], [ 0.0357499580150465, -0.10284593395330945, 0.06635236142606751 ], [ -0.007658648406254915, -0.01977116773148472, 0.0323327559686157 ], [ 0.009657938374732803, 0.051622356041798066, -0.09122115293443285 ], [ -0.043259019628135206, -0.11644233986856926, -0.07603410821786322 ], [ -0.02544523288044963, -0.046114949812273404, 0.006166894239960073 ], [ -0.04259294959311221, -0.035421371006338326, 0.004005676182214262 ], [ 0.39570684448556426, -0.19994750879194131, 0.5079139600644274 ], [ 0.26810067100751744, 0.06770707578356623, -0.16058772166714308 ], [ -0.06448754016303124, -0.3531723103606668, -0.2344206054590641 ], [ -0.045596255421531735, 0.07316624811416002, 0.07928280015043851 ], [ -0.019196269021413147, 0.01597405945338945, -0.04426468099422373 ], [ 0.06504989188873274, -0.03503837945064843, -0.029127464260664763 ], [ 0.024995649747877557, -0.037846795644795025, -0.027707341033826962 ], [ -0.019992848262711783, 0.022473962999827474, -0.005087647895865064 ], [ 0.00018074856582303946, 0.001668131856415192, -0.009843726303130709 ], [ -0.022581949340717486, 0.022842453532597857, -0.055624329835181806 ], [ -0.025223963725759288, 0.043530425298238765, 0.08435095908287628 ], [ -0.004605103218287995, 0.0025603561425021214, -0.006519289665731136 ], [ -0.00041682727583543613, -0.0007085960845068233, 0.00011652240402702914 ], [ 0.00512246063528532, -0.0016002547278557576, -0.004358894361058773 ], [ 0.004037197909340725, -0.00009353674003758429, 0.0008488754835296544 ] ]

null

1.741424

0.300052

null

CO_1175459990819001845026620

11754599908190018450266202033753094738896650938998766521690378808420417618748736412163217418381889248445970126411885060491582008596904137197534772419185681

8949836765105432394679925753470202769941839717035085006825961494540345735668826121418885334980424779837349640799770227051246265655089071138067549064599450

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -0.028052, 0.05521, 0.504636 ], [ 1.810711, 0.158677, -0.663487 ], [ 1.806821, 1.610032, -1.106243 ], [ 0.463545, 1.799013, -1.804307 ], [ 0.242857, 2.240296, -2.867891 ], [ -0.581711, 1.134875, -0.974159 ], [ -1.856833, 0.841432, -1.655735 ], [ -2.384429, -0.524948, -1.24576 ], [ -3.248842, -1.201746, -1.496262 ], [ -1.280792, -1.050503, -0.015753 ], [ 1.820313, -0.438683, -1.498298 ], [ 2.671482, -0.0588, -0.149893 ], [ 1.86739, 2.24627, -0.213905 ], [ 2.647948, 1.857149, -1.75417 ], [ -2.634584, 1.565355, -1.382923 ], [ -1.737988, 0.872838, -2.744934 ], [ 1.018479, -0.867036, 1.908477 ], [ 0.382761, -0.142071, 2.819362 ], [ -0.369243, 0.862675, 2.218914 ], [ -1.143225, 1.585764, 3.438958 ], [ -1.879077, 2.456506, 3.237281 ], [ -0.623262, 0.834785, 4.599412 ], [ -0.933825, 1.050202, 5.913971 ], [ -0.319667, 0.198255, 6.857842 ], [ 0.559879, -0.818639, 6.488373 ], [ 0.879396, -1.037727, 5.155204 ], [ 0.277276, -0.195484, 4.211601 ], [ -1.61607, 1.830754, 6.225178 ], [ -0.543482, 0.342251, 7.908146 ], [ 0.99928, -1.44367, 7.254535 ], [ 1.562841, -1.823534, 4.860529 ] ]

[ false, false, false ]

C12H10N3O5W

A12B10C5D3E

[ "C", "H", "N", "O", "W" ]

[ 0.3870967741935484, 0.3225806451612903, 0.0967741935483871, 0.16129032258064516, 0.03225806451612903 ]

[ 74, 7, 6, 6, 8, 7, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 8, 6, 7, 6, 8, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1 ]

31

5

0

[ 0, 0, 0 ]

[ "OMol25_train_data0027_903180" ]

null

data/MD/5636/MD_8519658535728636680995636.json

null

{"basis_set": "def2-TZVPD", "charge": 3, "composition": "C12H10N3O5W1", "data_id": "metal_complexes", "homo_energy": [-20.090465627036604, -20.090465627036604], "homo_lumo_gap": [5.964817450699374, 5.9647902393133485], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [76.999997903779, 76.999997903859, 153.999995807638], "lowdin_charges": [2.006359, -0.021456, -0.053685, -0.388957, 0.275343, -0.135673, -0.019483, -0.171331, 0.405609, -0.237501, 0.162935, 0.154708, 0.151561, 0.168267, 0.185203, 0.172234, -0.084644, -0.348897, -0.041224, -0.228991, 0.289655, -0.063533, 0.092266, 0.076495, 0.034909, 0.099648, -0.085881, 0.157922, 0.149719, 0.146055, 0.15237], "lowdin_spins": [-1.8e-05, 0.0, -0.0, -1e-06, 3e-06, 1e-05, 1e-06, -0.0, 1e-06, 0.0, -0.0, -0.0, 0.0, 0.0, 0.0, 0.0, -3e-06, -5e-06, 2e-06, -1e-06, 3e-06, 3e-06, -2e-06, 6e-06, -3e-06, 3e-06, -0.0, -0.0, 0.0, -0.0, 0.0], "mulliken_charges": [1.436086, -0.623278, -0.593672, 0.547151, -0.316812, -0.025338, -0.280056, 0.31424, -0.074316, -0.529134, 0.364499, 0.373779, 0.351694, 0.435477, 0.382364, 0.458449, -0.61406, 1.122036, -0.246333, 0.172019, -0.317137, 0.412276, -0.430937, -0.42391, -0.677291, -0.435359, 0.254546, 0.52668, 0.46049, 0.45679, 0.519056], "mulliken_spins": [4e-06, -4e-06, -6e-06, 1.1e-05, 4e-06, -1.7e-05, -2e-05, 1.2e-05, 1e-06, 6e-06, -0.0, 2e-06, 4e-06, -0.0, 2e-06, 6e-06, 1e-05, 0.000307, -1.6e-05, -0.000266, 4e-06, 3.6e-05, 5.4e-05, 1.4e-05, -2.6e-05, 9e-06, -0.000134, 6e-06, 4e-06, -1e-06, -4e-06], "n_basis": 888, "n_scf_steps": 6, "nl_energy": 15.698744303684768, "num_atoms": 31, "num_ecp_electrons": 60, "num_electrons": 154, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": "s3://opencatalysisdata/archive/hot/omol/metal_organics/outputs_061824/58607_1_3_1/step4/orca.tar.zst", "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/metal_organics/restart5to6/job_1741581442_6f0dc68f7fac/orca.tar.zst", "spin": 1, "unrestricted": true, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "8519658535728636680995636228582477301861840655191941251244667646966138856976438106461464742554691445083675519354921534941220763920186946440191234363660954", "id": "MD_8519658535728636680995636"}

PO_1000824493839795592126991

10008244938397955921269914991839611978401899345779211922293336918161824225463612286738779251794561909247690942348923984533755552852819758893649473028912049

2025-06-19T04:23:34

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-7,796.067349

[ [ 3.5736406757706143, 2.027869530613703, -2.3622119541809763 ], [ 1.4525670544713352, -2.1797189975760265, 1.436424999124761 ], [ -8.070145527726089, -7.96857933475646, -0.6002399161102993 ], [ 1.749077183416733, 10.037536382527133, 0.4127046658726581 ], [ -1.0806506293251816, -2.1666958962867584, -1.5817773393322694 ], [ -1.9801802942174545, -0.9291384911229718, 3.230825592475043 ], [ -0.1633620964528758, 0.8315053663768255, 0.31814395821310104 ], [ -0.5498487071987814, 0.29023226588465656, -2.1297554145744333 ], [ 0.05948227041864512, -1.1629979789859446, -0.41748090173022323 ], [ 2.6198763109842127, 0.14898680048739646, 1.449111080186318 ], [ -0.4038222751137839, 1.4567320876394627, -0.08122017795013946 ], [ 2.70242117280467, 2.3051349509504884, 0.3278999584697754 ], [ 0.0909448621679557, -2.690866685751506, -0.002424653307450343 ] ]

null

11.357191

3.938992

null

CO_4694917731950493727384711

4694917731950493727384711399310290400566351206290618684917502065755969813682893961798217032249340573135385307695998253579982389983715314220006210542323965

10130632785429189710965013711478100403050872215390029749621054220643779893577818587844324358028865532143568801811178998391274132660331933189325878563814346

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 1.852643, 0.418276, 0.085283 ], [ 0.132937, -1.395906, -0.049517 ], [ -1.231701, -0.802565, 0.054673 ], [ -0.696094, 0.423814, -0.015515 ], [ 2.073016, 1.313296, 0.845748 ], [ 2.453777, 0.804241, -1.041572 ], [ 2.449486, -0.492317, 0.312063 ], [ 0.479909, -1.865975, 0.973809 ], [ 0.428277, -1.911504, -0.932934 ], [ -2.169392, -0.989699, -0.708046 ], [ -1.60194, -1.29608, 0.97917 ], [ 0.541209, -0.066292, -0.133692 ], [ -1.031037, 1.630046, 0.007258 ] ]

[ false, false, false ]

C4H7NO

A7B4CD

[ "C", "H", "N", "O" ]

[ 0.3076923076923077, 0.5384615384615384, 0.07692307692307693, 0.07692307692307693 ]

[ 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 7, 8 ]

13

4

0

[ 0, 0, 0 ]

[ "OMol25_train_data0021_933863" ]

null

data/MD/4801/MD_7328719801546474395434801.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C4H7N1O1", "data_id": "ani2x", "homo_energy": [-9.280742528856717], "homo_lumo_gap": [10.052348590963673], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [22.999995678106, 22.999995678106, 45.999991356212], "lowdin_charges": [-0.064029, -0.152773, -0.117468, -0.529589, 0.122557, 0.153963, 0.067435, 0.163681, 0.115545, 0.194463, 0.138144, -0.134359, 0.042431], "mulliken_charges": [-0.804498, -0.594099, -0.512869, 0.540607, 0.274643, 0.199946, 0.350026, 0.30866, 0.317754, 0.243834, 0.219488, 0.156181, -0.699673], "n_basis": 288, "n_scf_steps": 14, "nbo_charges": [-0.418, -0.17551, -0.50159, 0.6233, 0.24067, 0.18455, 0.20855, 0.17154, 0.19777, 0.23993, 0.25594, -0.4138, -0.61335], "nl_energy": 4.825223110244817, "num_atoms": 13, "num_ecp_electrons": 0, "num_electrons": 46, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "ani2x/ani2x_013_358777_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "7328719801546474395434801321077149905137399462228337420932736454759126666247579014823735407777843759964667133550780609337976482935380396527076429483837998", "id": "MD_7328719801546474395434801"}

PO_1000811532660915035317097

10008115326609150353170978257207815832811016073726836474060551826029124208561499389658045754425628639747166562339703549946935458903727369950128483248988668

2025-06-19T04:01:36

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-6,748.91563

[ [ -2.4617772630980475, 3.4574283982302076, -1.470367471481577 ], [ 1.9314973777967497, -0.4724523255795572, -0.740408243468215 ], [ 0.7304160102353269, -1.8204868537190821, -1.5517236093771039 ], [ -1.2519022078434816, 0.8127491159835057, 0.35827908726548957 ], [ -0.850790492730171, 0.5645635430732592, 1.3111136382347612 ], [ 2.0342800626075377, -3.3234766902511286, 1.959031220776213 ], [ -1.594384796053245, 0.6878437323131851, -0.027401225468437332 ], [ 0.47575819885073706, 0.2245101333128499, -1.4008826319945586 ], [ 0.7686697601190761, -0.15722842086825614, -0.017790235440958133 ], [ 0.24132962297127394, 0.2964495023282982, 0.9043102202034736 ], [ -0.023096272855756474, -0.26990008340121463, 0.6758391993288453 ] ]

null

4.491786

2.036418

null

CO_1290186322296607205632658

12901863222966072056326582600532861585139150413226321090832265145659570182383256078100803856760456576873158909863237320964462871846757885027193339166992168

13217315005616763461657218008248507796011967669788919532533625219547330225325606676307241651447886773478037564923442985732856510750035756983112453316637365

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -1.248103, -1.12736, 0.000772 ], [ 0.854794, -0.478525, -0.43581 ], [ -1.342853, 0.972521, 0.186748 ], [ 0.052662, -1.372903, 0.458417 ], [ 0.040272, 0.167062, 0.573198 ], [ -2.107628, -0.168048, -0.382142 ], [ 1.983862, -0.627963, -0.369117 ], [ 0.407835, -0.580233, -1.397934 ], [ -1.953251, 1.536273, 0.907878 ], [ -1.134338, 1.523057, -0.751587 ], [ 0.380424, -2.173875, 1.074845 ] ]

[ false, false, false ]

C5H5N

A5B5C

[ "C", "H", "N" ]

[ 0.45454545454545453, 0.45454545454545453, 0.09090909090909091 ]

[ 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1 ]

11

3

0

[ 0, 0, 0 ]

[ "OMol25_train_data0037_925874" ]

null

data/MD/0507/MD_2454775543982340860910507.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C5H5N1", "data_id": "reactivity", "homo_energy": [-7.872172342691371, -7.8858596698616275], "homo_lumo_gap": [7.693502382055375, 7.716414369087893], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [21.000000586282, 21.000000587291, 42.000001173573], "lowdin_charges": [-0.007793, -0.150834, -0.147353, -0.195758, -0.099707, 0.037071, 0.134994, 0.089172, 0.102012, 0.117729, 0.120467], "lowdin_spins": [0.00881, -0.000784, -3.6e-05, 0.000218, -0.008582, 0.000333, -0.000124, 0.000132, 2.2e-05, -6.7e-05, 7.7e-05], "mulliken_charges": [0.320809, -0.5166, -0.350118, -0.351518, 0.029422, -0.532089, 0.247986, 0.261593, 0.295059, 0.237419, 0.358036], "mulliken_spins": [0.011263, 0.000671, 0.001646, 0.00088, -0.012673, -0.00187, -0.000243, 0.000184, -8.7e-05, -0.000166, 0.000396], "n_basis": 267, "n_scf_steps": 32, "nbo_charges": [0.37154, -0.42291, -0.2322, -0.28544, -0.1133, -0.41488, 0.22637, 0.18617, 0.21766, 0.22012, 0.24686], "nbo_spins": [0.01222, 0.00051, 0.00112, -0.00094, -0.01179, -0.00104, -0.00017, 0.00017, -6e-05, -0.00016, 0.00015], "nl_energy": 4.361276066823301, "num_atoms": 11, "num_ecp_electrons": 0, "num_electrons": 42, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.000245, "s_squared_dev": 0.000245, "source": "ani1xbb/aniBB_011_291203_0_1/orca.tar.zst", "spin": 1, "unrestricted": true, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "245477554398234086091050786908940356233910366767485573531759287791054698763330145185717101442072063059501559762328281013929945144253322611018138796609378", "id": "MD_2454775543982340860910507"}

PO_1000851888221265930502889

10008518882212659305028899707298785253309820830596513871137691796951567303041746428502282846325300573933219388373012126409256860007237788758287212248557649

2025-06-19T04:23:14

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-37,042.311345

[ [ 0.7094417718221934, -0.4618885874930256, 0.044890744661050336 ], [ -0.38215980375471137, 1.1197362854103208, 0.019359688350626698 ], [ 0.6391540796016913, -1.4902358783419298, 0.9178891940379897 ], [ -0.8494575299070516, 1.7953147748590172, -0.3982025116676665 ], [ -0.025085021300480813, -0.8035984048785533, 0.07141188145123409 ], [ -1.345468104193106, -1.3054171016424776, 0.9852441315061204 ], [ 0.5256133841349037, 0.9950027028661492, 1.3362961557744453 ], [ -0.4155150361053541, -0.07726489539367386, -0.04291104650013392 ], [ 0.07451993403031693, -0.02174171276445903, 0.046066150270604546 ], [ -0.21191733188099504, 0.47622804227774285, 0.00987905326322187 ], [ 0.1971182666606231, -0.2167166562466838, -0.39753597883403974 ], [ 0.12563578271127374, 0.12556332901874329, -0.3271034306505438 ], [ 0.2189513564383019, -0.9849353934153091, 0.1369529569248151 ], [ 0.44336893003038896, 0.14356604044091925, -0.044720743307249206 ], [ 0.2613482336895981, 0.30522339252561137, 0.04228997077381509 ], [ 0.8328673826678511, 0.43005524263999256, -0.9449536049669846 ], [ -0.20814115238420558, 0.8159292108785822, -0.22893747044520615 ], [ -0.41782954334509664, -0.030077846904631028, -0.14631079611600786 ], [ -0.008922911347741473, 0.1453518774089046, -0.0867346804249226 ], [ -0.08497871967791687, -0.050786850295711936, -0.22840160108405624 ], [ 0.20599135002535388, -0.4135038162173112, 0.1813129230093575 ], [ 0.27241565092328096, -0.3383740164713013, -0.30368546134306934 ], [ -0.509810817275261, 0.38811699880507644, -0.4661835128026238 ], [ -0.04495347958290072, 0.17668699385389786, 0.8711852044471948 ], [ 0.5099611753994335, 0.2833756988808789, 0.5753382144789959 ], [ -0.39476412372959446, -0.14020288298700057, -1.2938089299512712 ], [ 0.021166299833716554, -0.16078842199499724, -0.29403837302449265 ], [ -0.23622613707874504, -0.49816042806697336, -0.07060542917305408 ], [ -0.09317066634196716, 0.48287994945450025, 0.36106215238056055 ], [ 0.028587018335543814, -0.5844099927109644, 0.06103351991656365 ], [ -0.30875845394981366, -0.3142651916924661, 0.02245987335344468 ], [ 0.4455489171426228, 0.7027935156121993, 0.1776438556783175 ], [ 0.06799020568496641, -0.05980226994214918, 0.07124347418151276 ], [ 0.20727613037160952, -0.05549124952555164, -0.07175270691190978 ], [ -0.1819486540247971, -0.14217959866802574, -0.0048744005836408415 ], [ 0.050239976612204675, 0.33461748020414034, 0.3899303980010222 ], [ 0.20306162917494083, -0.03250548269197262, 0.16036167026021333 ], [ -0.23560758103371368, -0.16417271391849012, -0.5895142499344997 ], [ -0.05442377883482036, -0.16221661848636823, -0.03400371603872086 ], [ -0.11141912382276857, 0.22608740237671623, 0.05347802417689224 ], [ 0.044083829584266515, 0.05509293419386879, -0.0427247957731322 ], [ -0.006819645959606633, 0.038269330770077506, 0.04502793873604773 ], [ -0.30062003765760453, 0.2282665153138095, -0.5299987094384471 ], [ 0.43018595753453664, -0.38187286862034636, -0.424956487577636 ], [ -0.5722651289055346, -0.7219296722371836, 0.129894352619439 ], [ -0.5538556175106059, -0.15702154989235115, -0.5619210144675465 ], [ 1.1988296466655979, 0.7322197935047268, 0.8519121622796159 ], [ 0.3906843997707699, 0.022674200529077808, 0.06874523589605594 ], [ -0.04341971358779296, -0.3344882051274749, -0.025960841947165875 ], [ -0.37270997048549365, 0.325940160648823, -0.038606299575721426 ], [ -0.02971352155929497, -0.13868901733185682, -0.3295485499406962 ], [ 0.157727883405906, -0.03776380042851099, -0.014745277738195325 ], [ -0.1442016686122247, 0.19127810823495592, 0.11542366871950684 ], [ 0.01952824988654929, -0.03317870039432119, -0.6641063805470117 ], [ -0.366768356321457, 0.22898123062430015, 0.26947934804828033 ], [ 0.28821461823822736, -0.13217163028260803, 0.6638549780610062 ], [ -0.032815249224125674, -0.2168064905978908, 0.07247086750089544 ], [ 0.08900326775875333, -0.09554909121110315, 0.14221065759654838 ], [ -0.16361529871122932, 0.21031244916710112, -0.2626760028839414 ], [ -0.24054399663026566, -0.455175282368162, -0.2773716583273944 ], [ -0.056178608296350095, 0.09344546586849868, -0.060072235794374214 ], [ 0.3455694548972051, 0.14037334713940552, 0.31261834857182635 ] ]

null

2.117806

0.628515

null

CO_3726066225579958749295407

3726066225579958749295407900122350817560394890315755169256687642214460386156394558240133054902521586037783236719924619762418984792656634959822366656602010

2337300517753863692569711729085768903331641900041191471821741087429002045988984624526173215567072205074600675751834008781599272894528472222868962880070486

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 3.550477, 0.339953, -0.793038 ], [ 2.761434, 1.354855, 0.028495 ], [ 1.283501, 1.192213, -0.228033 ], [ 0.401118, 2.017791, -0.750449 ], [ 0.547352, 3.406475, -1.183698 ], [ 0.832538, -0.17406, 0.234487 ], [ -0.294005, -0.804858, -0.617063 ], [ 3.78513, -0.567273, -0.234254 ], [ 2.984271, 0.053693, -1.68331 ], [ 4.541469, 0.66551, -1.123011 ], [ 2.898296, 1.267291, 1.115023 ], [ 3.066405, 2.380662, -0.172858 ], [ -0.662102, 1.814834, -0.823962 ], [ 1.008205, 3.992172, -0.511977 ], [ 0.963503, 3.45653, -2.100283 ], [ 1.576287, -0.947787, 0.432066 ], [ 0.475705, -0.162487, 1.281558 ], [ -1.221832, -0.356533, -0.276552 ], [ -0.350877, -1.882566, -0.491675 ], [ -0.121765, -0.511317, -1.629784 ], [ -2.323724, -1.16254, -2.065099 ], [ -2.142802, -0.087861, -3.071187 ], [ -1.882898, -1.023294, -2.909403 ], [ -0.599317, 3.175327, 2.897732 ], [ -2.209667, 3.123635, 3.205178 ], [ -1.502844, 3.074324, 2.560209 ], [ 0.014124, -4.4226, 1.867718 ], [ -0.049046, -3.799119, 0.418992 ], [ -0.026036, -3.604538, 1.368985 ], [ 0.524804, -2.170208, 2.393057 ], [ 0.834041, -2.215779, 3.932616 ], [ 1.113295, -1.853481, 3.09434 ], [ -1.724052, 1.407853, 2.365129 ], [ -1.62163, -0.146584, 2.508274 ], [ -2.23841, 0.574907, 2.372016 ], [ -2.84559, 2.80707, -0.564997 ], [ -2.937407, 1.952141, 0.711344 ], [ -3.091316, 1.940097, -0.236001 ], [ -2.649746, 2.00694, -2.46808 ], [ -3.750489, 1.003714, -2.774981 ], [ -3.005931, 1.463684, -3.18224 ], [ 0.075002, -1.694352, -3.055841 ], [ 1.597932, -2.048754, -3.127118 ], [ 0.754198, -2.311844, -2.745293 ], [ 2.116991, -2.587376, -1.480097 ], [ 2.62104, -3.775614, -0.483552 ], [ 2.670107, -2.858816, -0.750096 ], [ 1.497831, 0.919739, -4.418447 ], [ 0.19959, 0.215825, -4.550483 ], [ 1.142527, 0.0274, -4.450806 ], [ 1.558469, 2.740017, 4.023046 ], [ 1.557109, 3.828413, 2.946685 ], [ 1.029182, 3.461984, 3.660873 ], [ 2.546938, 0.099016, 2.611409 ], [ 2.071207, 0.158702, 3.955765 ], [ 2.204174, 0.760613, 3.214183 ], [ -3.822553, -0.343068, 1.907749 ], [ -4.095105, -1.747618, 2.45697 ], [ -4.430189, -1.098435, 1.839295 ], [ 0.126565, -3.54802, -1.749846 ], [ -1.014368, -4.612382, -1.84956 ], [ -0.272968, -4.330439, -1.311006 ] ]

[ false, false, false ]

C6H41NO14

A41B14C6D

[ "C", "H", "N", "O" ]

[ 0.0967741935483871, 0.6612903225806451, 0.016129032258064516, 0.22580645161290322 ]

[ 6, 6, 6, 6, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8 ]

62

4

0

[ 0, 0, 0 ]

[ "OMol25_train_data0000_931831" ]

null

data/MD/5673/MD_1100073140271119514615673.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C6H41N1O14", "data_id": "biomolecules", "homo_energy": [-8.936219170402204], "homo_lumo_gap": [9.14063110221725], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [98.000165631334, 98.000165631334, 196.000331262669], "lowdin_charges": [-0.083315, -0.194755, -0.240421, -0.145368, 0.020815, -0.197098, -0.093528, 0.061942, 0.073869, 0.072435, 0.08653, 0.099027, 0.078109, 0.051433, 0.055738, 0.088564, 0.088238, 0.066156, 0.054068, 0.033626, 0.046893, 0.007796, -0.075004, 0.012736, 0.067648, -0.04654, 0.055818, -0.005543, -0.059927, -0.005296, 0.039967, -0.06164, -0.003733, 0.044753, -0.070938, 0.040513, 0.007856, -0.046127, 0.028875, 0.064436, -0.041356, 0.023319, 0.066893, -0.078188, -0.014169, 0.045954, -0.036857, 0.042404, 0.044824, -0.038201, 0.035932, 0.057072, -0.040955, 0.018284, 0.040262, -0.064404, -0.014722, 0.019833, -0.074227, -0.004609, 0.059074, -0.064774], "mulliken_charges": [-0.953221, -1.09734, 0.134628, -0.01092, -0.550231, -0.077374, -0.958306, 0.303627, 0.059314, 0.410509, 0.148096, 0.364546, 0.238029, 0.243789, 0.216149, 0.835395, 0.246133, 0.341551, -0.040153, 0.462473, 0.293593, 0.445986, -0.662592, 0.362751, 0.29451, -0.687308, 0.250466, 0.323792, -0.598855, 0.342548, 0.275973, -0.524213, 0.387058, 0.319499, -0.65938, 0.334627, 0.181668, -0.630958, 0.349521, 0.338081, -0.756676, 0.157292, 0.300164, -0.715653, 0.264478, 0.280527, -0.583059, 0.290466, 0.311105, -0.599743, 0.293937, 0.301692, -0.695793, 0.264063, 0.281811, -0.557628, 0.42579, 0.265338, -0.64598, 0.451725, 0.292189, -0.679506], "n_basis": 1188, "n_scf_steps": 12, "nbo_charges": [-0.61641, -0.44825, 0.02301, -0.06919, -0.88238, -0.47301, -0.61078, 0.23162, 0.20345, 0.21113, 0.21574, 0.19961, 0.18902, 0.3626, 0.36155, 0.23713, 0.21304, 0.20225, 0.20381, 0.21009, 0.47889, 0.4937, -0.98907, 0.52239, 0.48952, -0.99221, 0.47771, 0.51625, -0.99703, 0.5134, 0.46728, -0.99472, 0.50224, 0.4825, -1.01361, 0.46728, 0.49933, -0.96377, 0.48699, 0.4882, -0.94246, 0.52876, 0.49846, -0.9925, 0.48563, 0.48521, -0.97793, 0.47323, 0.47656, -0.94657, 0.50393, 0.48081, -0.95979, 0.48736, 0.47902, -0.96181, 0.49494, 0.45854, -0.96533, 0.50919, 0.48495, -0.99949], "nl_energy": 20.85641677759678, "num_atoms": 62, "num_ecp_electrons": 0, "num_electrons": 196, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/solvated_protein/outputs_240923/spf_1192146_0_1/step2/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "11000731402711195146156731586536535911691914349990427680609160210078226932504225294324095273271199007470176762384700659110270441775520793389811708568389133", "id": "MD_1100073140271119514615673"}

PO_1000848407778882996741101

10008484077788829967411012194541356964399470144332812282291836814912615129639725810595587475798655485305986012857957979874200694306777697302473034004350412

2025-06-19T04:01:31

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-9,438.717134

[ [ 0.3556688002958426, -0.02053704799873034, 0.04414605028544599 ], [ -0.1108193368322252, 0.01684952014560488, 0.10160121139731729 ], [ -0.0484139790098217, -0.027683789727099523, 0.23024004282667512 ], [ 0.14646033148710697, -0.08205871759818392, -0.10418511884654685 ], [ -0.2668609878141001, -0.036803441903529174, -0.2002658113872314 ], [ -0.16970624255809674, -0.049205313200277115, 0.3342323289216326 ], [ 0.30128975865939095, 0.061800531469285255, -0.04735931241379595 ], [ -0.08937098696051736, 0.1380863507055564, 0.05963489111376968 ], [ -0.03035963983228686, 0.08862017335892924, -0.16950533654197422 ], [ -0.033050813713467166, -0.13609868212424092, 0.006904646636507199 ], [ -0.14714691892689907, 0.0663016592679163, 0.08956808774367518 ], [ -0.021389265916620877, -0.015826992341510675, -0.11084381373616027 ], [ 0.022742848988643597, 0.07290990910971397, -0.15394028821022246 ], [ 0.08130841821726671, 0.1099442360944794, 0.046714068315944594 ], [ 0.15324094809779193, -0.004611839509076847, 0.00458972802022794 ], [ -0.017372996788585976, -0.17075849231696924, -0.05384687466413226 ], [ -0.12622004023755581, -0.010928063431867675, -0.0776844480390651 ] ]

null

0.378064

0.210314

null

CO_4481674249186765483172874

4481674249186765483172874213412665352105703335037850450874557528297469618684215646852201280774613928653851729144950016806557775405933829417492077875715678

3748132167242994517601681140996821622252756907238935570764367575774418596661522337646089752595935415181670586679303208384420597840303285408752956009550402

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 2.440307, 0.89509, 0.079068 ], [ 1.09265, 1.239793, -0.190259 ], [ 0.005517, -1.373831, 0.439913 ], [ -0.660173, -1.064669, 1.506564 ], [ -1.444388, -1.051479, 0.220995 ], [ -1.882215, 0.242594, -0.45732 ], [ -1.443218, 0.341311, -1.795527 ], [ 2.788405, 0.077488, -0.568077 ], [ 2.58275, 0.585904, 1.122707 ], [ 3.062297, 1.774703, -0.106515 ], [ 0.922238, -1.700932, -0.027637 ], [ -0.690806, -0.952678, 2.578634 ], [ 0.55241, 0.807709, 0.483074 ], [ -2.109377, -1.89432, 0.010331 ], [ -2.977168, 0.27685, -0.488081 ], [ -1.552003, 1.119174, 0.125643 ], [ -0.497802, 0.550282, -1.755153 ] ]

[ false, false, false ]

C5H10O2

A10B5C2

[ "C", "H", "O" ]

[ 0.29411764705882354, 0.5882352941176471, 0.11764705882352941 ]

[ 6, 8, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

17

3

0

[ 0, 0, 0 ]

[ "OMol25_train_data0025_890367" ]

null

data/MD/7269/MD_3054328652000320211267269.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C5H10O2", "data_id": "trans1x", "homo_energy": [-9.469290222619557, -9.469290222619557], "homo_lumo_gap": [10.385116630655663, 10.385116630655663], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [28.000009913625, 28.000009913652, 56.000019827277], "lowdin_charges": [-0.156554, -0.139638, -0.028307, -0.007586, -0.238001, -0.260806, -0.064008, 0.07626, 0.085025, 0.079034, 0.108456, 0.099636, 0.026302, 0.11859, 0.117711, 0.114942, 0.068944], "lowdin_spins": [0.0, -0.0, 5e-06, -5e-06, -0.0, 0.0, 0.0, -0.0, -0.0, -0.0, 1e-06, -1e-06, 0.0, 0.0, 0.0, 0.0, -0.0], "mulliken_charges": [-0.655022, -0.496945, -0.629877, -0.353539, 0.118448, -0.61885, -0.539394, 0.262719, 0.302004, 0.256471, 0.340441, 0.352539, 0.271567, 0.349028, 0.36591, 0.309963, 0.364536], "mulliken_spins": [2e-06, 1e-06, 1.2e-05, -2.7e-05, 1.4e-05, -4e-06, -0.0, -1e-06, -0.0, -1e-06, 2e-06, -2e-06, -0.0, 3e-06, 2e-06, -1e-06, 0.0], "n_basis": 355, "n_scf_steps": 19, "nbo_charges": [-0.25265, -0.7493, -0.1887, -0.20393, -0.26426, -0.08269, -0.71945, 0.16115, 0.17008, 0.18459, 0.23384, 0.23027, 0.48103, 0.18442, 0.18298, 0.15302, 0.4796], "nbo_spins": [0.0, 0.0, 1e-05, -1e-05, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nl_energy": 5.926268315651634, "num_atoms": 17, "num_ecp_electrons": 0, "num_electrons": 56, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "trans1x/t1x_rxn8100_994_984_0_1/orca.tar.zst", "spin": 1, "unrestricted": true, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "3054328652000320211267269456432490860814380376897648037011010845935869231109386797812587266025554396342296644340696102044038411937097344746274681454159341", "id": "MD_3054328652000320211267269"}

PO_1000877795392284491549073

10008777953922844915490734042999366068080394218383139767918780022707305249971272930073085472338499710789493576209226814195539228017526747852634935871422091

2025-06-19T04:01:34

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-22,474.781391

[ [ 0.033529090359475724, -0.22651631383831797, -0.015259446987033042 ], [ -0.0264198867400826, 0.24344137300047872, -0.007829318246928221 ], [ 0.15849422647175543, 0.32586590718394437, -0.016556774317658778 ], [ -0.22282045561032385, -0.13853485397471954, 0.07396709538702716 ], [ 0.1646714565472007, -0.17242503008930463, -0.10218197222303717 ], [ 0.012571564118146528, -0.09861240659181728, -0.009014236938894166 ], [ 0.044733855934357275, 0.1933809108244869, -0.0033636202525225197 ], [ -0.05194538946726046, -0.05629924446574437, 0.2711263454351213 ], [ 0.11065411773066348, 0.03296108220639428, -0.09568705661710693 ], [ -0.010098111269027318, -0.17609718274437006, 0.02367297133817621 ], [ -0.11728401626270626, 0.2723318329539235, -0.030721239808067125 ], [ 0.5237302051939161, -0.05487593307074695, 0.1089768841683733 ], [ -0.22407397133978849, -0.22745291536830398, -0.007281056167609517 ], [ 0.05273749498872223, 0.1754027791503802, -0.003983873225767897 ], [ -0.06690674273136998, -0.12795373522951137, -0.00628007420962622 ], [ -0.05335121735944712, -0.12324594214324365, -0.0014970506392051632 ], [ -0.009416666035944267, 0.1287357106037563, -0.019873291956726418 ], [ -0.02546497895421237, 0.11001067340516031, -0.03038828192365626 ], [ -0.0369367279014277, 0.0546337351347508, -0.02397214492450863 ], [ -0.014238976065622452, -0.04321711064345646, -0.049147360530666144 ], [ -0.2103234534894585, 0.04571334346829675, 0.01883276642915054 ], [ -0.13049923039462433, -0.20469453691539907, -0.0778778464333924 ], [ 0.10220943160686348, 0.11185132629666406, 0.03260143626916345 ], [ 0.09366344401089524, 0.03762069281579818, 0.03201327066578254 ], [ -0.016814141763446633, -0.07321340214968199, -0.020120117878760724 ], [ 0.025217793077708432, 0.08643185587182677, 0.00810519763686865 ], [ 0.046431246946946954, -0.04424555198526607, 0.01642122574880827 ], [ -0.03999623804917712, -0.07990922377173473, -0.02082022932219762 ], [ -0.09147990877603215, 0.019116719083624174, -0.01698954243429226 ], [ -0.019024570739398033, 0.09976282107676551, 0.010910991305593636 ], [ -0.0015492954593690912, -0.08996738009463275, -0.0377837521905421 ] ]

null

0.537755

0.181674

null

CO_9297953775238138723469683

9297953775238138723469683658945826077037363900456643130673688624304018669151181673966375154274233368847234726278484891282078663835632443055221573938885839

6394070397602213600406796105014256877666249280299032538612923951399923815794781411908233656014155667311062424260058117827059346870031535369904528857395157

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -0.864522, -1.695028, 0.698628 ], [ -1.256322, -0.580948, 0.406148 ], [ -0.428706, 0.484431, 0.335476 ], [ -0.765945, 1.384836, 0.040021 ], [ 0.987606, 0.357985, 0.573763 ], [ 1.322675, 1.18438, 1.207428 ], [ 1.140419, -0.585701, 1.10283 ], [ 1.786806, 0.347066, -0.740285 ], [ 3.244149, 0.151675, -0.450382 ], [ 4.121786, 1.226594, -0.375263 ], [ 5.451731, 0.983692, -0.070107 ], [ 5.938296, -0.223012, 0.15959 ], [ 5.104097, -1.246941, 0.092589 ], [ 3.757683, -1.117416, -0.204874 ], [ 3.116997, -1.984915, -0.248687 ], [ 5.541298, -2.217671, 0.28685 ], [ 6.165479, 1.794921, -0.006056 ], [ 3.776912, 2.233823, -0.556456 ], [ 1.416372, -0.470907, -1.361384 ], [ 1.628927, 1.28955, -1.269514 ], [ -2.702228, -0.334827, 0.093308 ], [ -3.357473, 0.892166, 0.101574 ], [ -4.706825, 1.009076, -0.176661 ], [ -5.439446, -0.124706, -0.478247 ], [ -4.818069, -1.363085, -0.489588 ], [ -3.471259, -1.460774, -0.201727 ], [ -2.970237, -2.417015, -0.191138 ], [ -5.385454, -2.251758, -0.718711 ], [ -6.492324, -0.038335, -0.698356 ], [ -5.163569, 1.986042, -0.150115 ], [ -2.690214, 2.036513, 0.396338 ] ]

[ false, false, false ]

C14H13FN2O

C14FH13N2O

A14B13C2DE

[ "C", "F", "H", "N", "O" ]

[ 0.45161290322580644, 0.03225806451612903, 0.41935483870967744, 0.06451612903225806, 0.03225806451612903 ]

[ 8, 6, 7, 1, 6, 1, 1, 6, 6, 6, 6, 7, 6, 6, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 9 ]

31

5

0

[ 0, 0, 0 ]

[ "OMol25_train_data0014_931144" ]

null

data/MD/8843/MD_8648675334810048520078843.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C14F1H13N2O1", "data_id": "geom_orca6", "homo_energy": [-9.621075333863477], "homo_lumo_gap": [10.181330560719175], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [63.99999768901, 63.99999768901, 127.99999537802], "lowdin_charges": [0.064104, -0.437612, 0.073335, 0.130403, -0.162339, 0.130976, 0.122753, -0.131137, -0.23922, -0.024466, -0.151311, 0.050192, -0.146937, -0.019609, 0.115935, 0.103858, 0.102823, 0.10873, 0.124319, 0.115748, -0.059347, -0.209939, -0.009721, -0.071854, -0.073385, -0.010658, 0.120013, 0.104822, 0.106888, 0.118414, 0.054222], "mulliken_charges": [-0.678845, 0.549605, -0.09058, 0.251903, -0.803514, 0.310808, 0.412037, -0.852793, 0.611382, -0.367237, -0.324657, -0.617832, -0.365687, -0.277175, 0.396245, 0.360681, 0.361348, 0.352428, 0.307505, 0.388803, 0.115664, 0.671901, -0.646771, -0.285406, -0.669831, -0.392071, 0.421668, 0.396916, 0.378817, 0.437849, -0.353163], "n_basis": 789, "n_scf_steps": 14, "nbo_charges": [-0.62484, 0.6635, -0.60249, 0.40866, -0.21489, 0.198, 0.23699, -0.43135, 0.02523, -0.25992, 0.04125, -0.42256, 0.04443, -0.26452, 0.22146, 0.1924, 0.19087, 0.21231, 0.22402, 0.20677, -0.22396, 0.41906, -0.28591, -0.17252, -0.23139, -0.13226, 0.24431, 0.22013, 0.21974, 0.23219, -0.33472], "nl_energy": 13.150992542225646, "num_atoms": 31, "num_ecp_electrons": 0, "num_electrons": 128, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "geom_orca6/geom_102340435_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "8648675334810048520078843103541455396115874681904835979214835546701263517459059900626140751288686891415244427147052683571244452672681273388285603260841495", "id": "MD_8648675334810048520078843"}

PO_1000801980651162289664671

10008019806511622896646710213490409831311445379428539991396371597500095084234023271567159567018752151298825639692514250953098705302613994126514952649813245

2025-06-19T16:08:13

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-7,302.395148

[ [ -0.3307897243740591, 0.12189379888909947, -0.028584961452860193 ], [ 0.1425962716776599, -0.37788806979737094, 0.08861323137987204 ], [ 0.2528106278905656, -0.4481679972857422, -0.5961424001162614 ], [ 1.0044987645736814, 0.17394054125059527, 0.3317593902931843 ], [ 0.21199256236514843, 0.1713025892088536, 0.10312767545889819 ], [ 0.1489580041298258, -0.030208047578504125, -0.10828767420315957 ], [ -0.03111688119226128, 0.14533377684128873, -0.08094501846913829 ], [ 0.11447292612107096, -0.16658862547453507, -0.2756841403516861 ], [ -1.0419642141689334, 0.1196809530759948, 0.5608066468516286 ], [ -0.052801052663646056, 0.2596935744147606, 0.00789760675202438 ], [ -0.41865728435905214, 0.03100750645555983, -0.0025603047204350313 ] ]

null

1.189335

0.499105

null

CO_2062479357281396309867916

2062479357281396309867916311346375697884575278688860227124007800025628042227682474179955172981805432323061897248910557598538629988990865890980651870746094

8003191938779474853295698745671288502128502802650970938201619268868639045938719289778357625955125156360136348552615890854223709056858412164482193081261251

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -1.345704, 0.606846, -0.854363 ], [ -0.965609, -0.182481, 0.256332 ], [ 0.475549, -0.608291, 0.053966 ], [ 1.442462, 0.515415, -0.022005 ], [ 2.601096, 0.351163, 0.271127 ], [ -2.228845, 0.958443, -0.689979 ], [ -1.593094, -1.077737, 0.361783 ], [ -1.054814, 0.39287, 1.197624 ], [ 0.732024, -1.102967, -0.923567 ], [ 0.806522, -1.324586, 0.813659 ], [ 1.140042, 1.49004, -0.431607 ] ]

[ false, false, false ]

C3H6O2

A6B3C2

[ "C", "H", "O" ]

[ 0.2727272727272727, 0.5454545454545454, 0.18181818181818182 ]

[ 8, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1 ]

11

3

0

[ 0, 0, 0 ]

[ "OMol25_train_data0042_1165029" ]

null

data/MD/7035/MD_1308905026718780088547035.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C3H6O2", "data_id": "trans1x", "homo_energy": [-9.602870916613176, -9.602816493841127], "homo_lumo_gap": [10.318992962616448, 10.3189385398444], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [19.999999818209, 19.999999817773, 39.999999635983], "lowdin_charges": [-0.068136, -0.275112, -0.153313, -0.279863, 0.039683, 0.091563, 0.115249, 0.125671, 0.149252, 0.126814, 0.128191], "lowdin_spins": [2e-06, -1e-06, -1e-06, -1.9e-05, 2.1e-05, -1e-06, 0.0, -0.0, -1e-06, -0.0, 0.0], "mulliken_charges": [-0.503942, -0.331657, -0.4538, -0.043752, -0.486489, 0.296929, 0.288139, 0.29435, 0.257885, 0.304264, 0.378074], "mulliken_spins": [1e-06, -5e-06, 5e-06, -2.6e-05, 2.5e-05, -1e-06, 0.0, -0.0, -2e-06, -1e-06, 3e-06], "n_basis": 245, "n_scf_steps": 17, "nbo_charges": [-0.7218, -0.06109, -0.53794, 0.4301, -0.52982, 0.4732, 0.16997, 0.16309, 0.24662, 0.24052, 0.12714], "nbo_spins": [0.0, 0.0, 0.0, -3e-05, 3e-05, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nl_energy": 4.304653695882503, "num_atoms": 11, "num_ecp_electrons": 0, "num_electrons": 40, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "trans1x/t1x_rxn0507_482_26_0_1/orca.tar.zst", "spin": 1, "unrestricted": true, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "13089050267187800885470357284964581597878140903340880479525712650873330437004421291887011961708644557177979662214320436242813230533196796780056090667273089", "id": "MD_1308905026718780088547035"}

PO_1000857952801551961943318

10008579528015519619433183967166695730915286568404192248275318225908479345596048508715116671952022142763444148028980007024837596615274190339043032003430765

2025-06-19T16:08:14

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-7,303.404049

[ [ -0.2714171886465851, 1.2402287815491373, 0.8605588857050142 ], [ 0.1616916506034415, 0.09189874151248413, -0.63841056793363 ], [ -3.0623521425533737, 1.5872605771902615, 0.6341982264637792 ], [ 0.7239515879151813, -3.577932258645852, -2.7610598642126956 ], [ 1.903255401531383, 1.9810315351160703, 2.2225033401028496 ], [ 1.2900143413544636, -1.448294394916787, -0.1864856744262573 ], [ -0.0066818862418712354, -0.19862817281660086, -0.012412001443964765 ], [ -0.43387734204269385, 0.2606888485232969, -0.19847087271337108 ], [ 0.05847599198775151, 0.11223174674899943, -0.009314696076903843 ], [ -0.13915988920020433, -0.03985184488478705, -0.027981317807285043 ], [ -0.22390047328542523, -0.00863355937622334, 0.11687454234246475 ] ]

null

4.577025

1.548612

null

CO_1324368404280912493052719

13243684042809124930527196905565352560274031101961988032889283317050881284130579623786824109305265484318999079027168388899308805446665276735437007294880530

13396988548744737557671536409423415513085531576205844781685689107138376059624111292150566146567135425558823738191351452515610196433844629962968773804644480

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 0.36803, -0.012261, 0.335794 ], [ 1.571922, -0.184446, -0.563742 ], [ -2.520417, 0.20058, 0.245692 ], [ -2.509205, 1.119337, 1.035595 ], [ -2.85935, -0.621481, -0.548871 ], [ -0.417919, 0.75921, 0.017601 ], [ 0.699343, 0.441227, 1.280368 ], [ -0.029295, -0.994505, 0.60727 ], [ 1.304883, -0.712297, -1.482974 ], [ 2.025676, 0.77134, -0.838848 ], [ 2.366331, -0.766704, -0.087886 ] ]

[ false, false, false ]

C3H6O2

A6B3C2

[ "C", "H", "O" ]

[ 0.2727272727272727, 0.5454545454545454, 0.18181818181818182 ]

[ 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1 ]

11

3

0

[ 0, 0, 0 ]

[ "OMol25_train_data0042_1165905" ]

null

data/MD/6810/MD_3322186695910086971136810.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C3H6O2", "data_id": "rgd", "homo_energy": [-11.851728703210982, -11.851728703210982], "homo_lumo_gap": [12.392908748463599, 12.392908748463599], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [19.999995705966, 19.999995705805, 39.999991411771], "lowdin_charges": [-0.18448, -0.169828, -0.380298, 0.145179, 0.177437, 0.068779, 0.072809, 0.073672, 0.064575, 0.065438, 0.066715], "lowdin_spins": [0.0, 0.0, -1e-06, 1.1e-05, -1.1e-05, 0.0, -0.0, -0.0, -0.0, -0.0, 0.0], "mulliken_charges": [-0.565558, -1.013962, 0.804436, -0.414092, -0.386588, 0.084773, 0.299691, 0.306203, 0.295294, 0.302664, 0.287139], "mulliken_spins": [1e-06, -0.0, -0.0, 1e-05, -1e-05, -3e-06, 0.0, 1e-06, 0.0, 0.0, 0.0], "n_basis": 245, "n_scf_steps": 17, "nbo_charges": [-0.61436, -0.60849, 1.02142, -0.52521, -0.50499, 0.19759, 0.20994, 0.20727, 0.20369, 0.20561, 0.20754], "nbo_spins": [0.0, 0.0, 0.0, 1e-05, -1e-05, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nl_energy": 4.389415252619303, "num_atoms": 11, "num_ecp_electrons": 0, "num_electrons": 40, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "rgd_uks/MR_6874_2_16_0_1/orca.tar.zst", "spin": 1, "unrestricted": true, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "3322186695910086971136810242076163425979885041381247440800572929705042552675039422652125167421059236597243583439227025395262304970515584664328367544126327", "id": "MD_3322186695910086971136810"}

PO_1000899281680423680767761

10008992816804236807677611748625915720224922132682310752566532414318085182699937287566119585695845201261313042854743241378048764347191467348925146337993402

2025-06-19T04:23:12

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-44,200.675451

[ [ -1.5149506093372922, 1.3413396835367468, 0.18826539216825883 ], [ -1.451000686885692, -2.499065203717703, -1.4031375410585434 ], [ -0.7172647137328023, -0.2481012407202181, -1.2940208917118183 ], [ 2.7107717051236273, -1.6470697376894006, 0.20049895903941964 ], [ 0.4989952653261873, 1.1215598147534833, -0.1777244340574483 ], [ 1.084621647034177, 0.3591887436323202, -0.16045880654494724 ], [ -0.925020560568299, -1.8560161596442433, -0.08444963802962291 ], [ -0.29188147442038237, 0.5426131081384798, 0.21726352993019105 ], [ -1.4516925193763273, 1.3409842542090176, -0.6711760920188792 ], [ -0.513220203167494, -1.5263522700070633, -0.2870855953331888 ], [ 0.46325152938125874, -1.2805903219629253, 0.4420604441112046 ], [ 3.1271615848563914, -1.3744539006589367, 1.3449908045663723 ], [ 1.6587834274622768, -1.3692737958864427, 0.9666292403752321 ], [ -1.9903224227759118, 0.000489898033171009, -1.7780193739696706 ], [ 2.0205592667119863, -2.679758953617224, -0.928382226782272 ], [ 0.7472511836242136, -0.4390384720724312, 0.04198514076010272 ], [ -0.3295998691636525, 0.7852720429661099, 0.37654677659938285 ], [ 1.493696429190918, -2.9595143847087324, -0.3350438719844546 ], [ -0.6580330230470891, 2.26971270576901, -0.5638049133174733 ], [ -0.9203490200393302, -0.016007638063199534, 0.6293334418066843 ], [ -0.9350376820816588, -0.7590473029706357, 0.3050956601109587 ], [ -1.1684271722514243, -0.12107911908018498, 1.465479289783956 ], [ 0.45808361163866546, -0.9120120117240176, 0.5914562042981717 ], [ -0.48884604052247205, -1.3467942278813025, -1.37332307798155 ], [ 2.1886529646681923, -1.598244793519392, -1.163170345754832 ], [ -0.27097624442128426, 1.0694721918486503, -0.3367344752841884 ], [ -0.8597953708528547, 1.5807494122111305, -2.1040994540630464 ], [ -1.4884122975767002, 1.5333226340453119, 2.1764119930193706 ], [ 0.3054103117394853, -0.06159134650036119, -0.20181166156810543 ], [ -0.6320717697233865, 0.5001123068895937, 0.491943345889533 ], [ 1.1971719020667348, 0.25540970484958686, -0.2545217485950684 ], [ -0.46310765043753954, -0.1647750205903209, 0.9692135077789316 ], [ 0.2566355040848897, 0.17921999345670783, 0.27466125259312224 ], [ 0.001961597593300565, -1.0061208736800504, 1.3507270904165167 ], [ 1.2090128614556597, 0.21364094814780085, 1.6033251909037973 ], [ -0.06775890922719342, 0.08556523977515088, 0.07715444079356351 ], [ -1.7336976659030436, -0.6346973804690265, -0.6044895900008578 ], [ -0.4951044660418532, 0.4652841922712784, 0.23003075501361686 ], [ -0.6105665470454766, 1.3577504191838687, -0.566546275136134 ], [ 0.5138267264488262, 1.8045682786760833, -0.10783839960299005 ], [ -0.0932541757789221, 0.25713897754377263, -0.9059664221403239 ], [ -0.23274414322778023, 0.8865353599605755, 0.15939724939193134 ], [ -0.17767342336689454, 1.4626835234183138, 0.3378090422201781 ], [ -0.740621387936305, -0.10978426204376092, -0.3767857863672194 ], [ -0.28995684929331994, 0.7550099507950937, -0.06634228270091778 ], [ 0.7268775035326297, 0.5728437300044368, 0.7352602260655856 ], [ -0.5108616272162549, 1.5732160793823753, -0.715987492430409 ], [ -0.5498628482672313, 0.2446675836123183, -0.47778952476701236 ], [ -1.205746171799603, 1.4402491554101458, 0.46942911941117366 ], [ 0.480504147110786, 0.1681863090990363, -0.36104343474813966 ], [ 1.4959610570255828, -0.20425482681970833, 0.8007353270270896 ], [ 1.4162367470071056, 0.401544483229944, 0.4103371424817453 ], [ 0.16198254523697236, 0.22172562837990045, 0.6591212682529249 ], [ -0.43955222994473225, 0.023586890797866748, -0.21540832459370066 ] ]

null

3.671139

1.61284

null

CO_9665234225923430504178984

9665234225923430504178984930814111899591241836035296431422213595460804391381536210100869033858559573852798944953929550428180568868751563363290596701131527

11937557951548019546189941508508627250150013650500322052574541588031000018379740145884053535975521116271312788623932695206717903116104596022849484493757885

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -4.550985, -3.203334, 1.968951 ], [ -1.175581, -5.296797, 0.788013 ], [ -0.541741, -0.758556, 1.742522 ], [ -4.759632, -4.333378, 1.24966 ], [ -3.64865, -5.148793, 0.929801 ], [ -1.44505, -6.311429, -0.286766 ], [ 0.325546, -2.62664, 0.398001 ], [ -2.325663, -4.710299, 1.24153 ], [ -2.113803, -3.574134, 2.04852 ], [ 0.040666, -2.085679, 1.745589 ], [ -0.725551, -3.090805, 2.558237 ], [ -3.299136, -2.791464, 2.282684 ], [ -0.003133, 0.154631, 2.80526 ], [ 1.53911, 0.453807, 2.759698 ], [ 1.842316, 1.32693, 1.598367 ], [ 2.581952, 0.613098, 0.189412 ], [ 2.435403, 2.076956, -0.769854 ], [ 2.993269, 2.471581, -1.995554 ], [ 2.679618, 3.64506, -2.6147 ], [ 3.311373, 3.90857, -3.818432 ], [ 3.204641, 5.225375, -4.433476 ], [ 1.741421, 4.5542, -1.964579 ], [ 1.293681, 5.741928, -2.565785 ], [ 0.436423, 6.660406, -1.820654 ], [ 1.228525, 4.196736, -0.685406 ], [ 1.643384, 2.961389, -0.0773 ], [ 1.326203, 2.503345, 1.314722 ], [ 0.606184, 3.121735, 2.036909 ], [ -5.412295, -2.629667, 2.323414 ], [ 0.613751, 4.859508, -0.141279 ], [ -1.676747, -0.814054, 1.821034 ], [ -0.28819, -0.326134, 0.72961 ], [ 1.035307, -2.01973, -0.154328 ], [ -1.787196, -5.73672, -1.213951 ], [ -0.58271, -2.754159, -0.345884 ], [ -3.788291, -6.058681, 0.362731 ], [ -5.72153, -4.688374, 1.111124 ], [ -0.448202, -6.736078, -0.527951 ], [ -0.094045, -4.036269, 2.705953 ], [ -2.069971, -7.234081, -0.011468 ], [ -0.836214, -2.745072, 3.615274 ], [ -3.135327, -2.015677, 2.995583 ], [ -0.620864, 1.007611, 2.744148 ], [ -0.053714, -0.26841, 3.82604 ], [ 2.11348, -0.494849, 2.702177 ], [ 1.721958, 0.986444, 3.657479 ], [ 0.749435, -3.675688, 0.60019 ], [ 3.740444, 5.91384, -3.765236 ], [ 3.735867, 1.740498, -2.479147 ], [ 3.726958, 5.077177, -5.358922 ], [ 2.133677, 5.497558, -4.710045 ], [ -0.606048, 6.211994, -1.706425 ], [ 0.313263, 7.444426, -2.57715 ], [ 0.93466, 6.976318, -0.895401 ] ]

[ false, false, false ]

C21H26N2O4S

A26B21C4D2E

[ "C", "H", "N", "O", "S" ]

[ 0.3888888888888889, 0.48148148148148145, 0.037037037037037035, 0.07407407407407407, 0.018518518518518517 ]

[ 6, 8, 6, 6, 6, 6, 6, 6, 6, 7, 6, 6, 6, 6, 7, 16, 6, 6, 6, 8, 6, 6, 8, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

54

5

0

[ 0, 0, 0 ]

[ "OMol25_train_data0001_945205" ]

null

data/MD/5550/MD_3369006719373550449425550.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C21H26N2O4S1", "data_id": "orbnet_denali", "homo_energy": [-7.791953176691536], "homo_lumo_gap": [8.520538037493969], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [106.999999648308, 106.999999648308, 213.999999296615], "lowdin_charges": [-0.126819, -0.126997, -0.230473, -0.081852, -0.001616, -0.050129, -0.10221, -0.253528, -0.106226, -0.199886, -0.126455, -0.053913, -0.162934, -0.136047, -0.284313, 1.048277, -0.461328, -0.018048, -0.195248, -0.093434, -0.045496, -0.137415, -0.162444, -0.05035, 0.078669, -0.151065, -0.559293, 0.083503, 0.112862, 0.092045, 0.122161, 0.125052, 0.035001, 0.116652, 0.117162, 0.086389, 0.081183, 0.082733, 0.133752, 0.104687, 0.122192, 0.097116, 0.089764, 0.118386, 0.120759, 0.10364, 0.099301, 0.101059, 0.153767, 0.076202, 0.112087, 0.115861, 0.089747, 0.097508], "mulliken_charges": [-0.630129, -0.325192, -0.637464, -0.631514, -0.517446, -0.907906, -0.788655, 0.71344, 1.086612, 0.44478, -1.750677, -0.583046, -0.678911, -0.868953, 0.027283, -0.117502, 0.331178, -0.380837, 0.340964, -0.483926, -0.63688, 1.24937, -0.406108, -0.860584, -0.521664, -1.195664, 0.590079, -0.692502, 0.337311, 0.626264, 0.13506, 0.483266, 0.34773, 0.385303, 0.19172, 0.26534, 0.426134, 0.263229, 0.455392, 0.308073, 0.410283, 0.407945, 0.522824, 0.287591, 0.324574, 0.400033, 0.240954, 0.295516, 0.296406, 0.303546, 0.192637, 0.317282, 0.243107, 0.364337], "n_basis": 1291, "n_scf_steps": 15, "nbo_charges": [-0.24971, -0.51034, -0.22696, -0.18778, -0.28923, -0.2849, -0.41924, 0.30483, -0.08686, -0.46249, -0.24723, -0.18061, -0.41252, -0.21705, -0.52644, 0.47904, -0.17844, -0.2816, 0.34654, -0.52036, -0.24895, 0.22107, -0.53184, -0.26081, -0.23282, -0.15432, 0.62327, -0.63433, 0.21306, 0.23557, 0.19101, 0.20216, 0.20335, 0.19962, 0.16587, 0.21646, 0.20926, 0.20298, 0.21904, 0.19422, 0.21036, 0.20375, 0.23352, 0.1987, 0.23168, 0.22129, 0.21227, 0.18781, 0.23391, 0.19113, 0.20185, 0.1901, 0.20559, 0.19547], "nl_energy": 21.633807055375872, "num_atoms": 54, "num_ecp_electrons": 0, "num_electrons": 214, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "orbnet_denali/orbnet_CHEMBL4226830_conformers_24162071da66e104f1256c06b6140508e576ded8f2475e44f7c9e962407a5a83_1558414_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "3369006719373550449425550291490679386600536821867818462158203970697532986448108419288556125494383514957805764349241594549613885673071369915088835159557876", "id": "MD_3369006719373550449425550"}

PO_1000882488883015444709322

10008824888830154447093226638006532228379795522067137230192823802734824143646295900654068263604658605087829028630382965740144387608215345432056194749554216

2025-06-19T04:23:12

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-44,204.484318

[ [ 0.0062178535084467385, -0.0558955812390841, 0.05707242666651684 ], [ -0.04368571994085201, 0.08029190679502211, -0.00936128446968782 ], [ 0.037909170612175774, -0.05925081969467088, -0.05792032513077177 ], [ 0.1317536717212966, -0.00917205126279485, 0.1024076122534302 ], [ -0.08574393145829032, -0.19601125240029918, 0.1478954699575352 ], [ -0.01102797650822448, -0.009874476699250817, 0.04514081017331134 ], [ -0.006346254409971669, 0.03281452931518641, 0.0042924570503778715 ], [ 0.06630093935897703, -0.06649747449939686, -0.07947043927325166 ], [ 0.10576783864952476, -0.0047950563341202295, -0.013165386148907398 ], [ -0.3016836002712369, -0.3358090837648281, 0.28718314299445935 ], [ -0.8967139467645994, 0.6769013221245991, -0.003912807929048853 ], [ 0.7813318784973688, 0.14663701770962984, -0.37686039978656766 ], [ 0.139310864389182, -0.009729929268659477, -0.056900317007965 ], [ 0.17198691407769376, -0.17603794452308177, 0.058984453387142186 ], [ -0.32510151815664434, 0.02173209683791311, -0.03241153457539831 ], [ 0.1049372694218793, 0.15831064969224243, -0.2135008744370464 ], [ -0.3093253308174191, -0.009815238477962585, 0.18623694588774065 ], [ -0.04473904956313342, -0.05024357615690101, 0.023560819809851873 ], [ 0.0747102471006188, -0.06147086459716819, 0.041237772437009684 ], [ -0.01944463760546017, 0.0021206460468114214, 0.15976409441855485 ], [ -0.06239358216903977, 0.08329295005248964, -0.1990314246667244 ], [ 0.16075546044999223, -0.14681092714052987, 0.3474209064227979 ], [ -0.1241893828081527, 0.09422559004832837, -0.08635605974493539 ], [ 0.42833394036620587, -0.3424947238175969, -0.21254329270368744 ], [ 0.07986011569766334, 0.06909521448467376, 0.15996489759054316 ], [ 0.07628011138682407, 0.5829002408211879, 0.06342850269130279 ], [ -0.1032367930852642, 0.0397041092860361, 0.0703163343118714 ], [ 0.11384732525284816, -0.05832254853955351, -0.23027120459933192 ], [ -0.019327549558695145, 0.06155380839138515, 0.03501544520872607 ], [ 0.04148881496854541, 0.04650112953612291, 0.08436885396222377 ], [ -0.012322269936891877, -0.09425320369835595, -0.16863928608803636 ], [ -0.0394026731287517, -0.022458947756237056, 0.04492843703622766 ], [ -0.37869786450991183, -0.27950300016416063, 0.10211718041850316 ], [ -0.05153617265735442, 0.06804461023194813, 0.030740728771494412 ], [ 0.0958745928957859, 0.03579988884219135, -0.1531056566392769 ], [ 0.09446305715415221, -0.09218212852421975, 0.053553254661045616 ], [ -0.04672856933886411, 0.01736677471846803, 0.04172659060677179 ], [ -0.0014598210626316549, -0.05008848720255612, -0.08053235638073718 ], [ 0.011615627890934491, 0.050412806179695784, -0.0888948700413266 ], [ 0.08292528227279271, 0.052736672235648784, -0.10344824062514026 ], [ -0.16452906884342713, 0.05191397058426818, -0.5654766961406519 ], [ -0.08892618608018471, -0.34593861391684766, 0.08941068479631122 ], [ 0.2972089034150904, -0.05128950100152138, -0.13844738503859866 ], [ 0.13691660152338211, 0.3386259846000446, 0.7718537630912515 ], [ -0.06727111949877314, 0.1950339760152446, -0.0343557515100223 ], [ 0.18992704484422063, -0.03578333093658822, -0.07278505633081829 ], [ -0.0555168577149627, -0.17464147544710562, 0.05779999749378004 ], [ 0.18512247542768864, -0.2358027792003891, 0.10907546027098573 ], [ -0.04906482811298592, 0.16048143225446704, -0.0697830874761431 ], [ -0.07962254574770533, 0.0864587496129151, 0.06471390010236353 ], [ -0.12229458248000269, -0.011517514586925855, -0.0169893367460239 ], [ -0.034984437702270506, -0.0921803287518716, -0.035747695444094514 ], [ -0.008810605553215863, -0.04419556973605413, -0.07931236783901555 ], [ -0.06071897113217119, -0.030889749921922623, -0.060987702854786024 ] ]

null

1.123524

0.247652

null

CO_1294662605185685320917205

12946626051856853209172058488892503567851225313409157248695192583048193911238710549441491692054689498567345497687731316183101397987179787102083607765900909

172036494943574243169316797232621571027819916670330814883001953901963177155002068732659609714918879391477478432531839563503340436835755249848321056568640

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -4.861152, -4.140684, -1.579892 ], [ -4.284626, -3.052372, -0.727624 ], [ -5.104088, -2.258697, 0.065894 ], [ -4.571184, -1.264928, 0.867048 ], [ -3.20015, -1.043056, 0.900485 ], [ -2.376942, -1.834628, 0.107417 ], [ -2.914391, -2.823926, -0.695449 ], [ -2.259084, -3.428802, -1.305536 ], [ -1.30889, -1.674184, 0.110516 ], [ -2.632572, 0.073919, 1.737699 ], [ -2.054085, 1.117275, 0.903476 ], [ -0.737129, 1.075822, 0.460095 ], [ -0.322106, 1.864774, -0.618262 ], [ 0.981963, 1.826145, -1.064059 ], [ 1.936197, 1.021478, -0.4491 ], [ 1.533217, 0.244643, 0.630466 ], [ 0.225556, 0.265531, 1.073198 ], [ -0.030856, -0.363282, 1.910736 ], [ 2.229853, -0.418978, 1.123689 ], [ 3.318758, 1.00777, -1.005959 ], [ 3.545529, 1.164952, -2.189427 ], [ 4.297938, 0.817892, -0.086101 ], [ 4.057045, 0.789783, 0.890715 ], [ 5.693339, 0.766045, -0.440315 ], [ 5.732072, 0.795076, -1.532145 ], [ 6.417438, -0.502598, 0.053659 ], [ 7.474888, -0.386989, -0.207142 ], [ 6.220222, -0.765238, 1.559887 ], [ 7.14851, -1.134438, 1.993185 ], [ 5.93793, 0.141644, 2.092074 ], [ 5.134283, -1.851036, 1.612081 ], [ 4.217557, -1.494563, 2.080224 ], [ 4.899137, -2.216002, 0.133729 ], [ 4.900887, -3.293381, -0.043332 ], [ 5.978304, -1.674731, -0.596142 ], [ 3.948726, -1.804949, -0.23174 ], [ 5.480111, -2.718046, 2.172099 ], [ 6.219666, 1.641479, -0.039642 ], [ 1.28349, 2.427288, -1.908142 ], [ -1.014971, 2.538925, -1.088443 ], [ -3.226263, 2.055689, 0.136391 ], [ -4.420913, 1.943807, 0.914695 ], [ -2.719373, 3.372371, -0.094577 ], [ -3.507834, 1.239133, -1.458821 ], [ -3.99165, 1.959715, -2.105791 ], [ -2.557093, 0.930686, -1.873425 ], [ -4.150592, 0.387497, -1.279993 ], [ -3.432253, 0.547835, 2.307434 ], [ -1.885911, -0.296391, 2.440092 ], [ -5.221879, -0.642836, 1.462491 ], [ -6.172639, -2.418216, 0.053488 ], [ -4.900696, -5.072314, -1.014538 ], [ -4.248298, -4.30953, -2.462178 ], [ -5.873343, -3.894883, -1.892069 ] ]

[ false, false, false ]

C21H26N2O4S

A26B21C4D2E

[ "C", "H", "N", "O", "S" ]

[ 0.3888888888888889, 0.48148148148148145, 0.037037037037037035, 0.07407407407407407, 0.018518518518518517 ]

[ 6, 6, 6, 6, 6, 6, 6, 1, 1, 6, 7, 6, 6, 6, 6, 6, 6, 1, 1, 6, 8, 7, 1, 6, 1, 6, 1, 6, 1, 1, 6, 1, 6, 1, 8, 1, 1, 1, 1, 1, 16, 8, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

54

5

0

[ 0, 0, 0 ]

[ "OMol25_train_data0001_945448" ]

null

data/MD/7637/MD_1323356598711620929807637.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C21H26N2O4S1", "data_id": "geom_orca6", "homo_energy": [-8.628050223676244], "homo_lumo_gap": [9.161039641735526], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [107.000027612109, 107.000027612109, 214.000055224218], "lowdin_charges": [-0.050961, -0.281346, -0.037485, -0.042809, -0.224332, -0.025878, -0.034816, 0.113143, 0.105446, -0.139058, -0.14812, -0.238227, -0.017582, 0.007996, -0.137251, -0.024029, -0.023901, 0.103387, 0.097832, -0.45377, 0.075194, 0.078503, 0.127784, -0.112483, 0.127874, -0.316224, 0.147605, -0.120347, 0.110901, 0.107319, -0.142632, 0.091698, -0.193251, 0.120835, -0.086743, 0.104959, 0.105174, 0.129809, 0.124688, 0.08715, 0.647102, -0.283214, -0.284623, -0.085324, 0.071598, 0.061808, 0.053517, 0.114363, 0.120545, 0.115327, 0.113441, 0.085488, 0.077026, 0.076895], "mulliken_charges": [-1.439488, 0.952053, -0.771836, -0.426838, 0.98106, 0.099416, -1.056797, 0.386872, 0.523688, -2.1257, -0.031472, 1.616574, -0.563115, -1.440121, 0.752138, -0.664434, -0.703708, 0.317013, 0.269879, 0.159592, -0.677008, -0.124493, 0.22831, -1.049968, 0.42059, 0.315685, 0.423423, -0.922336, 0.299964, 0.382931, -0.34507, 0.150319, -0.351873, 0.391876, -0.505316, 0.129714, 0.355588, 0.324793, 0.455756, 0.463837, 1.14578, -0.659081, -0.6626, -0.877796, 0.440847, 0.37654, 0.239038, 0.496106, 0.548033, 0.349236, 0.370039, 0.280615, 0.376297, 0.375449], "n_basis": 1291, "n_scf_steps": 14, "nbo_charges": [-0.6281, -0.01378, -0.21834, -0.21594, 0.01527, -0.23742, -0.20221, 0.21106, 0.21794, -0.26548, -0.6903, 0.26374, -0.29431, -0.12884, -0.18706, -0.12886, -0.30623, 0.21126, 0.20022, 0.66946, -0.61527, -0.62391, 0.39273, -0.25376, 0.25034, 0.09262, 0.19517, -0.43915, 0.22161, 0.2027, -0.43866, 0.2003, -0.07015, 0.18941, -0.51638, 0.16667, 0.21672, 0.18984, 0.23622, 0.24332, 2.31637, -0.9423, -0.93017, -0.87301, 0.25341, 0.24661, 0.25549, 0.24861, 0.21662, 0.22486, 0.21236, 0.22311, 0.21781, 0.21774], "nl_energy": 21.503531357360963, "num_atoms": 54, "num_ecp_electrons": 0, "num_electrons": 214, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "geom_orca6/geom_116181553_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "13233565987116209298076375350909235815940106301617580698165193212050632255464380052291610905547215947517026559120739435643674666640072416379112932767287458", "id": "MD_1323356598711620929807637"}

PO_1000837438164038450013167

1000837438164038450013167776305885348188783944816784285197646552599766545452962636972802511821780027159295206243890496192177769860023392115365267248872291

2025-06-19T02:05:25

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-75,769.632525

[ [ 0.039127205115347986, -0.23943986200569878, 0.3128838921262816 ], [ -0.2806282692583016, 0.11375548544102455, 0.040850615693885456 ], [ 0.23428022321590708, -0.10759887561448259, 0.02779378152860606 ], [ -0.04951132592153257, 0.06780416064623307, -0.18076368391076406 ], [ 0.03784437880764177, 0.09406453613420097, -0.21808551167263235 ], [ 0.10319637534053108, -0.08076082462482019, 0.06662952636768521 ], [ -0.141655196427837, 0.028783193521494, -0.1273955486912442 ], [ 0.06322672250003974, -0.11747834025424117, 0.3580472765870456 ], [ 0.01863288885436984, -0.014968655197636373, 0.07507791488031572 ], [ 0.0388257689580636, -0.045795567353574436, 0.07264143449743458 ], [ 0.03133588777599964, -0.006933185883742415, -0.027141852562032946 ], [ -0.05201779173772386, -0.023885293053192806, -0.016757577489647103 ], [ 0.13686137422332695, -0.11081254911936926, -0.17545394410713522 ], [ 0.012740382764404574, 0.10043382763022918, 0.035561650405361155 ], [ -0.010431069153438178, 0.001305657705494394, -0.002293372770168346 ], [ 0.020451635945293055, 0.029532310194868117, 0.04649645012801768 ], [ -0.019409104957100645, 0.05941783856858075, -0.1559080050295068 ], [ -0.14249327327727765, -0.009946776125580032, 0.20227919100209205 ], [ -0.0386161726126028, 0.017823042719761862, 0.07629893186337919 ], [ 0.0020897413844900427, 0.03764121022056728, 0.005436340932805614 ], [ -0.017343840476545674, -0.017623627943584977, -0.04097685686859258 ], [ 0.043522969098510646, -0.010079445058673472, -0.0019754301293479046 ], [ -0.06152264661872831, -0.02831921221013659, -0.02553635278333396 ], [ -0.024300269134612987, -0.01780149687365095, -0.03701653494955213 ], [ -0.007312063674065076, 0.05701216000388679, -0.0005673396662092729 ], [ 0.007230971074263388, -0.009874888075787541, 0.003063726757250837 ], [ 0.014904583302041634, 0.007956896395379704, -0.00036381112466515056 ], [ -0.014297700066239781, -0.010050237324566079, -0.0054964533292343855 ], [ -0.009410958186497224, -0.03325254248266312, 0.00023294196391987728 ], [ -0.020034551559122163, -0.02117550438372575, 0.009744430291578992 ], [ 0.06926850685076867, -0.03468824659582934, 0.08960547158644995 ], [ 0.004296416549543839, -0.003663308059525841, -0.06855841952631622 ], [ -0.07991889112034777, 0.035414840403817836, -0.058914107999362406 ], [ 0.08940785658262124, 0.00545840099958743, -0.00498331252173848 ], [ 0.04189299241587658, -0.021676303895119937, 0.061506140135192254 ], [ -0.09276345499267764, -0.012469079938435199, -0.012307357537435637 ], [ 0.25596953689400087, -0.14697640335242704, 0.2139043319754383 ], [ -0.1736979319380624, 0.1981491248395859, -0.28215704731290164 ], [ -0.008538171441770496, -0.0012734160694286626, 0.006434288988830572 ], [ -0.0011114365580936487, 0.008667446518435965, -0.011949048573949168 ], [ -0.008565116604925909, -0.008348269748005352, 0.006766784074637619 ], [ -0.008517859725269758, -0.00961155567021719, 0.0076369997160098246 ], [ -0.14623309737263412, 0.34968430012785245, -0.3900556621564546 ], [ 0.08735159096380711, -0.05194163565636286, -0.10316793893743006 ], [ 0.0176910422735406, -0.17232717389563146, 0.044191918769290704 ], [ 0.0355382019427679, -0.07043830745501001, 0.13143315797712163 ], [ -0.0038006564007245147, 0.08483633197414332, -0.0631562228460587 ], [ -0.05653753432464165, 0.13374175167914878, -0.02314939185106094 ], [ 0.03614127994560505, -0.020237154503458657, 0.13339583543383107 ], [ 0.01876524925506074, 0.006354584784840327, -0.012477204625035494 ], [ 0.005173779858241619, 0.0008780317955699571, 0.007535389711439033 ], [ -0.022415598953679776, 0.022026745282341567, 0.012627408483006787 ], [ 0.025316420602387972, -0.0012940363183319454, -0.0014676886388964984 ] ]

null

0.543881

0.124738

null

CO_4344287939940447282132371

4344287939940447282132371965347760863638111434835550338711706588483464031594113267511986339626247719599735879509941294183840153022273024942566120452976946

1422407552814486708004818792793028223665946544354506038016271882504014587326573592050371875049479247274720888049393333495190883218748170633488251669247546

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -0.089829, -0.204732, -0.35804 ], [ -7.660597, 1.135895, 1.523461 ], [ -5.764074, 0.428039, 1.304229 ], [ -5.163309, -0.291251, 2.351367 ], [ -3.891456, -0.772513, 2.198396 ], [ -2.96778, -1.797253, 3.717132 ], [ -3.15292, -0.547952, 0.959703 ], [ -1.995645, -0.984048, 0.814061 ], [ -3.81127, 0.197381, -0.10268 ], [ -3.144512, 0.346588, -1.444398 ], [ -1.803375, 0.969692, -1.409622 ], [ -1.792787, 2.317207, -0.800625 ], [ -1.634765, 2.223959, 0.694999 ], [ -2.4311, 2.900533, 1.59678 ], [ -2.185536, 2.740968, 2.953853 ], [ -1.151874, 1.913543, 3.362051 ], [ -0.402966, 1.258767, 2.401845 ], [ -0.644927, 1.417082, 1.095449 ], [ -5.075535, 0.662706, 0.088848 ], [ -5.710825, -0.470583, 3.266398 ], [ -3.802817, 0.943363, -2.081196 ], [ -3.023916, -0.637055, -1.901574 ], [ -1.477364, 1.044024, -2.366942 ], [ -2.691617, 2.883347, -1.054823 ], [ -0.929911, 2.847984, -1.205746 ], [ -3.229949, 3.539071, 1.242826 ], [ -2.800004, 3.252929, 3.682647 ], [ -0.926865, 1.768462, 4.409053 ], [ 0.402438, 0.585036, 2.659061 ], [ -5.576242, 1.212984, -0.698742 ], [ 1.579702, -0.761602, 1.07617 ], [ 2.792034, -0.536758, 0.641935 ], [ 3.820238, -0.862912, 1.460194 ], [ 5.115758, -0.634841, 1.078968 ], [ 5.389731, -0.065391, -0.166123 ], [ 4.342435, 0.24561, -0.995622 ], [ 3.020902, 0.005359, -0.593559 ], [ 1.706883, 0.360592, -1.621789 ], [ 3.519611, -1.298208, 2.400246 ], [ 5.909651, -0.905432, 1.760515 ], [ 6.408535, 0.123497, -0.473698 ], [ 4.50249, 0.679992, -1.972663 ], [ 0.015162, -2.750014, -0.573387 ], [ -0.708659, -3.159224, -2.053286 ], [ -0.815931, -4.495667, -2.32237 ], [ -1.260557, -4.993301, -3.494059 ], [ -1.655792, -4.129564, -4.463766 ], [ -1.594563, -2.769874, -4.13022 ], [ -1.149655, -2.289655, -2.982789 ], [ -0.517235, -5.13421, -1.594812 ], [ -1.277637, -6.070061, -3.587651 ], [ -2.00593, -4.473777, -5.423806 ], [ -1.939542, -2.030635, -4.845699 ] ]

[ false, false, false ]

C22H19I2N5O2PtS2

A22B19C5D2E2F2G

[ "C", "H", "I", "N", "O", "Pt", "S" ]

[ 0.41509433962264153, 0.3584905660377358, 0.03773584905660377, 0.09433962264150944, 0.03773584905660377, 0.018867924528301886, 0.03773584905660377 ]

[ 78, 53, 6, 6, 6, 53, 6, 8, 6, 6, 7, 6, 6, 6, 6, 6, 6, 7, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8, 7, 6, 6, 6, 6, 6, 16, 1, 1, 1, 1, 16, 6, 7, 6, 6, 6, 7, 1, 1, 1, 1 ]

53

7

0

[ 0, 0, 0 ]

[ "OMol25_train_data0026_468187" ]

null

data/MD/1716/MD_1233112096957604244771716.json

null

{"basis_set": "def2-TZVPD", "charge": 2, "composition": "C22H19I2N5O2Pt1S2", "data_id": "metal_complexes", "homo_energy": [-12.917027254678935, -13.796880210390825], "homo_lumo_gap": [7.391020615008508, 5.876951885226691], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [151.999979305962, 147.999983849234, 299.999963155196], "lowdin_charges": [0.889135, 1.077792, -0.728229, -0.211557, -0.634709, 1.058559, -0.411881, -0.16451, -0.134528, -0.124468, -0.137351, -0.118713, -0.274493, 0.008192, -0.011636, -0.027637, -0.095569, -0.009305, -0.092835, 0.093633, 0.133136, 0.11819, 0.117006, 0.136362, 0.135658, 0.130333, 0.127002, 0.122122, 0.11108, 0.110443, -0.262517, -0.188173, 0.0204, 0.002519, -0.020428, -0.056075, -0.586166, 0.779942, 0.15143, 0.130893, 0.129427, 0.121161, 0.72652, -0.748741, 0.077946, -0.015754, -0.007953, -0.074204, 0.072684, 0.152792, 0.150247, 0.124693, 0.128133], "lowdin_spins": [1.489784, 0.118846, 0.21318, -0.018065, 0.152795, 0.052686, 0.102266, 0.29373, 0.106313, 0.01594, 0.10374, 0.00766, 0.00822, 0.009462, 0.002593, 0.006128, 0.01341, 0.111917, 0.013576, -0.003421, 0.003247, 0.00408, -0.000334, 0.002614, 0.000105, 0.000941, 2.6e-05, 0.000752, 0.001513, -0.002417, 0.221121, 0.071415, -0.023074, 0.061037, -0.026139, 0.052895, 0.03839, 0.559397, -0.000604, 0.003786, -0.002064, 0.003685, 0.192824, 0.020517, 0.010042, 0.001397, -0.000484, -2.5e-05, -0.000157, 0.00445, 0.000165, -2.1e-05, 0.000163], "mulliken_charges": [2.041226, 0.279332, -0.327749, -0.285706, -0.529134, 0.167394, 0.53147, -0.547803, 0.554064, -1.178773, -0.414719, -1.12429, 0.901962, -0.826989, -0.442543, -0.822777, -0.096682, -0.33572, -0.530772, 0.424265, 0.605504, 0.185543, 0.35672, 0.375025, 0.442161, 0.477354, 0.454987, 0.468423, 0.49964, 0.474207, -0.775238, 0.415933, -0.135182, -0.668679, -0.285272, -0.72144, 0.697961, -0.389247, 0.469354, 0.424693, 0.434136, 0.421283, -0.544091, 0.368067, -0.033885, -0.01533, -0.819991, 0.143082, -0.305267, 0.2609, 0.43332, 0.415031, 0.434244], "mulliken_spins": [1.345682, 0.09631, 0.277168, -0.076806, 0.184305, 0.040467, 0.093635, 0.372106, 0.102961, -0.010097, 0.124878, 0.013719, -0.021427, 0.016267, -0.005707, 0.005288, 0.007498, 0.130595, -0.01832, 0.002029, 0.000333, 0.018597, -0.003701, 0.004952, -0.005289, 0.002433, -0.000356, 0.001109, 0.003926, -0.001256, 0.227614, 0.089176, -0.057021, 0.090174, -0.062313, 0.072588, -0.045658, 0.701276, 0.001767, 0.002562, -0.002071, 0.000683, 0.287701, -0.022943, 0.013375, 0.000759, -0.000544, 9.9e-05, -0.002798, 0.004411, -0.000563, -0.000166, 0.000591], "n_basis": 1503, "n_scf_steps": 7, "nbo_charges": [1.07412, 0.34671, -0.12099, -0.27459, -0.21119, 0.29456, 0.47473, -0.63042, -0.086, -0.25459, -0.61272, -0.27252, 0.20945, -0.23513, -0.11899, -0.23673, 0.06838, -0.51088, -0.22082, 0.25773, 0.20935, 0.24166, 0.40667, 0.21697, 0.24093, 0.24218, 0.24556, 0.25052, 0.23555, 0.23949, -0.54437, 0.06597, 0.01687, -0.17849, -0.15891, -0.17699, -0.06283, 0.19309, 0.25468, 0.25937, 0.25589, 0.25614, -0.08371, 0.26519, -0.49872, 0.13098, -0.3223, 0.16031, -0.48944, 0.44825, 0.25178, 0.26794, 0.22033], "nbo_spins": [1.36643, 0.10606, 0.31222, -0.11639, 0.22564, 0.04799, 0.03657, 0.31643, 0.17538, -0.00976, 0.12713, 0.00072, -0.00593, 0.01032, 0.00092, 0.00768, -0.001, 0.13915, -0.06521, 0.00306, 0.00572, 0.00822, -0.003, 0.00436, -0.0004, 0.00059, -5e-05, 0.00072, 0.00319, 0.00125, 0.22984, 0.10079, -0.0679, 0.11069, -0.07607, 0.09785, -0.09255, 0.74325, 0.00209, -0.00286, 0.00222, -0.00282, 0.25035, -0.0022, 0.00586, 0.00175, -0.00102, -0.00042, 0.00322, -0.00049, 0.00012, 6e-05, 0.00024], "nl_energy": 29.801788048782043, "num_atoms": 53, "num_ecp_electrons": 116, "num_electrons": 300, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": "s3://opencatalysisdata/archive/hot/omol/metal_organics/outputs_070324/643559_4_2_5/step3/orca.tar.zst", "s_squared": 6.06832, "s_squared_dev": 0.06832, "source": "omol/metal_organics/restart5to6/job_1741483415_2ecd7548cbdd/orca.tar.zst", "spin": 5, "unrestricted": true, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "your system is open-shell and RHF/RKS was chosenWILL SWITCH to UHF/UKS", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "12331120969576042447717167589362490645884279937520273710860141507520358255297970246897802961139951676307794914749677666517775016120385035047572278975208176", "id": "MD_1233112096957604244771716"}

PO_1000891288042887815985704

10008912880428878159857046615794861221405948354486112542364506860344237590087142131422842540608870187990862886190426439771608284032438409525811685530772539

2025-06-19T02:05:25

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-101,519.93703

[ [ -0.11415302944170105, 0.5270307305701186, -0.22332212929685855 ], [ 0.07577344975978156, -0.13586008373294112, 0.12840943758806717 ], [ -0.3006304249151568, 0.15126351250782752, 0.015451508407615985 ], [ -0.007001217278503121, 0.3426815916094037, -0.07455860342476896 ], [ 0.008989194392221102, -0.8131473284710544, 0.21224468476009303 ], [ -0.22604143104873736, 0.22050821094153325, -0.7195238908283554 ], [ -0.5894615937377989, -0.0867827086355851, 0.9341092052382731 ], [ 0.7923968788938985, 0.5201397622034574, -0.3476493232448138 ], [ -0.6100671873519609, -0.4327339209588699, -0.08204565639314294 ], [ -0.21598281192723554, -0.02803376831571733, -0.5481255537305795 ], [ 0.3176117398187146, 0.5260057859288712, 0.5315091298150957 ], [ 0.4445505577100611, -0.29671802836264466, -0.2900831933121612 ], [ -0.20316030812168745, 0.17285553563498612, -0.1530768602817062 ], [ 0.21694913541199984, 0.04325557434964014, 0.24901552507308686 ], [ -0.1483384196434526, -0.03850427819461391, -0.3003693550805384 ], [ -0.40975216504652395, -0.331111883624381, -0.25120379113812225 ], [ 0.47057727132516997, -0.0697712604007123, 0.4901134916321182 ], [ -0.3132184955168394, -0.002393800067196055, -0.3439233316855046 ], [ -0.02316240163403483, 0.2799008526972397, 0.04281010498243531 ], [ -0.0143737533034666, 0.16431952392003343, 0.6927648241337441 ], [ -0.33349493647955514, -0.22957315003857864, -0.5373861578628667 ], [ 0.043903338128778925, 0.28884289305393884, 0.5245697732833023 ], [ 0.16873271998393974, -0.2086763532584833, -0.7412684318065045 ], [ -0.21025567920503324, -0.7223810037200368, 0.1500734001870854 ], [ -0.13971843569294112, -0.11976821632384736, -0.30103794479684887 ], [ -0.10948087184792707, -0.32710553895529454, 0.33008601338592586 ], [ -0.16665264594806273, 0.014698946455746802, 0.6669053350808135 ], [ 0.22656701599646914, 0.312198744504368, 0.11548671217375976 ], [ 0.1031212477005119, 0.3624653577473256, -0.35251307946056687 ], [ 0.17567876138445482, 0.07557213236712233, -0.5912122065898273 ], [ 0.09650739285340136, -0.19739435173883188, 0.09980046202987575 ], [ 0.14755320467898098, -0.18763552326846752, 0.07171619724427555 ], [ -0.11298250892852045, -0.10807602097501516, -0.08790838910626282 ], [ 0.07368561099177386, -0.19107349983000288, -0.03150861449935657 ], [ 0.13781530498992245, -0.008066476820349517, 0.1616456278533955 ], [ -0.1090993201101157, -0.09391145264047261, -0.02082804547639537 ], [ 0.09329443925745395, -0.23729149946472564, -0.11948148687775086 ], [ -0.027439792018755193, 0.3027201148775797, 0.1477700515359015 ], [ 0.010065509678491952, 0.3265812909813071, -0.017253183372265155 ], [ 0.11982570619485453, 0.0789003742374866, 0.26071939323114857 ], [ 0.0799564292293238, 0.10536628372761518, 0.3230738432071325 ], [ 0.2963374022220409, -0.009334339306532408, -0.24754022596826095 ], [ 0.19522007247604506, -0.008623532073140695, -0.35482347293494215 ], [ 0.09653624063303912, -0.3052901383686949, 0.12461011816108701 ], [ -0.1357828477881712, 0.1495209214982653, 0.04888099422313745 ], [ -0.0883292787253984, 0.15491329656370856, -0.0651024452412992 ], [ 0.21238840943761092, 0.13264203935235175, 0.1200727378051572 ], [ 0.10912816788975346, 0.013445225038013793, 0.23283156074183406 ], [ 0.20368018521997222, -0.2138415970535879, 0.2745051351974356 ], [ -0.03140129664533873, -0.09204560293609454, -0.3210034365198685 ], [ -0.15120139465078217, -0.03490745886783606, -0.18447939105665512 ], [ -0.1564000113674285, 0.11104744512183858, -0.09098420004927991 ], [ -0.08491773310634756, -0.1694368423486097, 0.3482461277554659 ], [ 0.19703141478930725, -0.05584133095830364, -0.03872374757695608 ], [ 0.011500339616517634, -0.07027576230093702, -0.30484050381405575 ], [ -0.11682178330162993, -0.01776066775238111, 0.14942327099286046 ], [ 0.19347470467485997, 0.055747022887259697, 0.0166809071876152 ], [ -0.19324690491764915, 0.02784993442586886, 0.15901760027060236 ], [ 0.03015986510164035, 0.09205784138806207, 0.17648907031766659 ], [ -0.059750025121985254, -0.01666311515240189, 0.30544887828980316 ], [ 0.038666617660418554, 0.19282364988342737, -0.13078493139937902 ], [ 0.24761427374487122, 0.1199933421335695, -0.07852237062230448 ], [ -0.12281060292325566, 0.24437627760225078, 0.023661349951013762 ], [ 0.031647814034970495, 0.06531656672866396, -0.06961380603128126 ], [ 0.02266499597906861, 0.017580947627899877, -0.1238875352743316 ], [ -0.03578240533938059, -0.09066744011600257, -0.02673232721972436 ], [ -0.03683794611054689, -0.14144909678293838, 0.02762676265469618 ], [ -0.05099660090737401, -0.1031904103807486, 0.1636834843721913 ], [ -0.021823576695267074, -0.014211413837661953, 0.035584327536948054 ], [ 0.025110372379556416, -0.010812672313316637, -0.05846786730115121 ], [ 0.0060520687641470285, 0.013776588838344848, 0.010686225450341145 ], [ 0.008988731593617289, -0.002938359757684245, 0.009338041695362922 ], [ 0.013205495361237973, -0.005244690888759392, -0.04156743930912675 ], [ 0.004943666108011718, 0.008509169395931465, -0.01453840676229032 ], [ 0.002641808696773443, -0.007273085747210493, 0.016570555431639027 ], [ -0.0024250646839870673, -0.0039687551380432964, 0.004540157147552717 ], [ -0.005142875195920241, 0.0019194829203534613, 0.0033829549497485403 ], [ 0.00751893464997008, 0.011096830656058631, 0.007738249766110981 ], [ 0.010691933299788188, -0.002136381199341109, 0.04448173353941265 ], [ -0.023347726763828923, -0.02876612139521996, -0.11527161366712028 ], [ -0.01271318049091371, 0.02284456183734857, 0.028614786251772672 ], [ 0.00034607051151893477, -0.011082072522803665, 0.01034226324357292 ], [ 0.01170962742957589, 0.013559587715223021, -0.06622097804465134 ], [ -0.033730356330067865, -0.01763128983158146, -0.011898243571663775 ], [ 0.009798629150292358, -0.03323259072063201, 0.010375430476846277 ], [ 0.0011812677252025215, -0.0048865361914741945, -0.004453408120371076 ], [ -0.005413252424681988, 0.00427723611851909, 0.006338746788176457 ], [ -0.029164179616567372, -0.01592176321115843, 0.04556709910949142 ], [ -0.02858419012185384, 0.021952491817462907, 0.017638334654772856 ], [ 0.036816605952704334, -0.021500543269804676, -0.04229202765649871 ], [ 0.006100662617547533, 0.013012456921380306, 0.030806086218766415 ], [ -0.012465120439269232, -0.00005085642435248536, 0.00026662341786414217 ], [ 0.019337268329375247, -0.018418304568401263, -0.02566706767787796 ], [ 0.02539597054017695, 0.03572496689044052, -0.006521449392548936 ], [ -0.017856621329571946, -0.008289802857723474, 0.015000022658561565 ], [ -0.013261699680567868, -0.003426303752305816, -0.019275459004732487 ], [ -0.0003716787009299941, 0.002604784808468297, 0.003681614315410052 ], [ 0.0015692986434672884, -0.0006319257824749167, 0.01466037990542894 ], [ -0.029537812356046796, -0.03351818888125255, 0.006757733790829694 ], [ 0.0355354765732121, 0.023552952233587027, 0.018504693641113276 ], [ -0.024545192440164947, -0.01911728472636217, -0.0019818578877342143 ], [ -0.014933379659612302, -0.0346415039368441, 0.0029990377968510122 ], [ 0.005772024186772271, 0.039322763236493086, 0.016139535665286617 ], [ 0.0028744421282907774, 0.008295099330633793, 0.0037504170411771154 ], [ -0.0075301446605958045, -0.0028550045869305757, -0.0155086897462206 ], [ -0.004985832203025913, 0.000638919183599222, 0.0004693806284019073 ], [ 0.0015395252666218998, -0.00448585544470517, 0.0029340403040486445 ], [ 0.00904766128250298, -0.012402488361553027, -0.013305716969997319 ], [ 0.018428486137685184, -0.013799060281663389, -0.0427944726740398 ], [ -0.010359798168450774, 0.05239342993781982, 0.03877799785773654 ], [ -0.008042668403286626, -0.001748915923814337, -0.01792789231455935 ], [ 0.007966872276395257, -0.0037662036157738933, -0.005721167762419786 ], [ -0.0096908999197378, 0.02610569791015976, 0.028534619249178616 ], [ -0.012525489946033455, 0.0016022601884722863, 0.008658961877366035 ], [ 0.01595462191202925, -0.018394856105808006, 0.009586667389745398 ], [ 0.0036819228478125947, -0.001379911170373048, -0.0010009305359162059 ], [ -0.0013675184522042422, -0.0033396061471912654, -0.0025436953927648063 ], [ -0.00413495125887973, -0.014974208780882145, -0.002294092679107613 ], [ -0.015232964622481441, 0.012910435540272797, -0.03382810967960687 ], [ 0.08361896595784328, -0.02664172153751093, 0.03194986725705998 ], [ -0.005606445130740923, 0.00624690697635286, -0.079114290036583 ], [ 0.046323054917788584, -0.004704810606376436, -0.008264246090379507 ], [ 0.007751362393219053, 0.0036170281991444084, 0.06071100071177216 ], [ 0.013204672608164526, 0.011530164415430113, 0.0032401558694382755 ], [ -0.0025916207592931342, -0.009961945635371724, -0.01383850100712179 ], [ -0.0013179990015961093, -0.015495165742575803, -0.005140715469102441 ], [ -0.10888684412889786, 0.03101732807037411, -0.03393630170876524 ], [ -0.021386591969132174, 0.0024362746946127918, -0.0101484534727089 ], [ 0.03128384864410407, -0.01648015543769396, -0.00540708177663113 ], [ -0.0375487533439386, 0.014408617464953945, 0.007864850895287743 ], [ 0.007556781291348673, 0.0060862644387621985, -0.00254415819136862 ], [ 0.011337485930042081, -0.005490385525317709, -0.014951685915496513 ], [ -0.030663544248791606, 0.013421930841621806, -0.0022542405771124904 ], [ -0.009615258059047704, -0.00463461948479793, -0.006126219384891503 ], [ 0.015059569412252343, 0.005926907452848799, -0.00164221513460159 ], [ 0.007472140568917741, -0.023456947234329104, 0.005455675630031634 ], [ -0.0015573173018352063, 0.00926692497657679, 0.014423992663014001 ], [ 0.009693522445159416, -0.002582313365149757, 0.013109336095778773 ], [ -0.0007191890303274623, -0.0195881565947097, 0.019305798024315875 ], [ 0.010713787678301643, 0.031753177850438886, -0.022568528181206866 ], [ 0.0011629100472512197, -0.0000374352648418699, 0.0034276921481172585 ], [ 0.005913074916801459, -0.015872809403288293, -0.007506027711130368 ], [ 0.0006135166824565245, 0.08691697165275836, -0.029368788021520393 ], [ -0.01302454110714657, 0.010643699400857317, -0.0004884582152924757 ], [ 0.007555752850006863, -0.01510101559832727, 0.0027405904876542566 ], [ -0.0015545405102123204, -0.0049780160488281594, 0.0017699475492543436 ], [ -0.0026756444169189794, -0.0010100836638583114, 0.004839844954556039 ], [ -0.005994527471072781, -0.0037740197699716455, 0.016679775902139204 ] ]

null

1.107951

0.200615

null

CO_5414988464312278131742975

5414988464312278131742975060247075518150896478350633860057352934841198180753726988291228035088444854718783380280632019903711633234464189291864453209541114

4634532083720500086090766570062535338074915692082511890973231593588497649291260716875905627737769344608332427113782458062634353260805524561202815829532981

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 4.233003, -3.218644, -1.424642 ], [ 4.382937, -2.289494, -0.371532 ], [ 3.240468, -2.20865, 0.455425 ], [ 1.993999, -1.610231, -0.209324 ], [ 1.712666, -0.14608, 0.175596 ], [ 2.908553, 0.779645, 0.019471 ], [ 3.509745, 0.777381, -1.400898 ], [ 2.56393, 1.436711, -2.396042 ], [ 2.830104, 1.125437, -3.878876 ], [ 3.429419, -0.254555, -4.172763 ], [ 2.957614, -0.859328, -5.520338 ], [ 2.024911, -2.042667, -5.368478 ], [ 1.084439, -1.973474, -4.264602 ], [ -0.28105, -1.169038, -4.564394 ], [ -0.080514, -0.401578, -5.762968 ], [ -0.01619, -0.112216, -3.296538 ], [ -1.16336, 0.525397, -2.815877 ], [ -1.998495, 0.808862, -3.837687 ], [ -0.716591, 1.710655, -2.352542 ], [ -1.845109, -0.235263, -1.714592 ], [ -2.833675, 0.596642, -0.880181 ], [ -4.589974, 0.69746, -1.581547 ], [ -5.696269, 1.318673, -0.185474 ], [ -4.770138, 1.928028, -2.986429 ], [ -5.132838, -1.036941, -2.063452 ], [ -5.060873, -1.455916, -3.403079 ], [ -5.465571, -2.735465, -3.781158 ], [ -5.964133, -3.610025, -2.811811 ], [ -6.033973, -3.220236, -1.471817 ], [ -5.627032, -1.939147, -1.105427 ], [ 3.642713, -4.0856, -1.124963 ], [ 5.223811, -3.506073, -1.756528 ], [ 3.736009, -2.74209, -2.275599 ], [ 3.005015, -3.197037, 0.859871 ], [ 3.523398, -1.577127, 1.293771 ], [ 1.121009, -2.19978, 0.073266 ], [ 2.061097, -1.66268, -1.295677 ], [ 1.37943, -0.171771, 1.21425 ], [ 0.853228, 0.166215, -0.415353 ], [ 3.680198, 0.4927, 0.725681 ], [ 2.583592, 1.800057, 0.229889 ], [ 3.704681, -0.263603, -1.629702 ], [ 4.459369, 1.305861, -1.329436 ], [ 1.523065, 1.239482, -2.170185 ], [ 2.682673, 2.514546, -2.268888 ], [ 1.867123, 1.16288, -4.38785 ], [ 3.437439, 1.885832, -4.364193 ], [ 3.165944, -0.96909, -3.400034 ], [ 4.509735, -0.151628, -4.213264 ], [ 3.842278, -1.234135, -6.030775 ], [ 2.524058, -0.069241, -6.125355 ], [ 1.492209, -2.253074, -6.291197 ], [ 2.625098, -2.923676, -5.162166 ], [ -1.049099, -0.58025, -1.058096 ], [ -2.329058, -1.129616, -2.102457 ], [ -2.901011, 0.116758, 0.095537 ], [ -2.468554, 1.605211, -0.696673 ], [ -6.7173, 1.284186, -0.565794 ], [ -5.456841, 2.353112, 0.046521 ], [ -5.60892, 0.702363, 0.700459 ], [ -4.315657, 2.867621, -2.688384 ], [ -4.359748, 1.57702, -3.927075 ], [ -5.838904, 2.058468, -3.14975 ], [ -4.684979, -0.779227, -4.158423 ], [ -5.41024, -3.055983, -4.8099 ], [ -6.281428, -4.6002, -3.105657 ], [ -6.413522, -3.891959, -0.716925 ], [ -5.686867, -1.616921, -0.075129 ], [ -8.149616, 0.393673, 2.454708 ], [ -7.841043, -0.499614, 3.444317 ], [ -7.78847, 0.187027, 4.627509 ], [ -8.079837, 1.548561, 4.33958 ], [ -8.298479, 1.642701, 2.991309 ], [ -8.24761, 0.168089, 1.482379 ], [ -7.685431, -1.541586, 3.223005 ], [ -7.566591, -0.237822, 5.591889 ], [ -8.123271, 2.363665, 5.042097 ], [ -8.545032, 2.48698, 2.370873 ], [ 6.038702, 1.871041, 2.23616 ], [ 6.32516, 0.5528, 2.013405 ], [ 6.819405, 0.026938, 3.176946 ], [ 6.829208, 1.070777, 4.14255 ], [ 6.3402, 2.194147, 3.531957 ], [ 5.663538, 2.502138, 1.552597 ], [ 6.151822, 0.102147, 1.049778 ], [ 7.13643, -0.992057, 3.321266 ], [ 7.155359, 1.003372, 5.166765 ], [ 6.179293, 3.188286, 3.909933 ], [ 5.873466, 5.667656, 5.3662 ], [ 4.54065, 5.391772, 5.516044 ], [ 4.15585, 5.843916, 6.748743 ], [ 5.301194, 6.418452, 7.366081 ], [ 6.343758, 6.294971, 6.487972 ], [ 6.423383, 5.444812, 4.558118 ], [ 3.983301, 4.899773, 4.73727 ], [ 3.164129, 5.772776, 7.161925 ], [ 5.35175, 6.870183, 8.342479 ], [ 7.373864, 6.597497, 6.564034 ], [ 6.34809, 5.7021, -3.478539 ], [ 5.249492, 5.761325, -4.292289 ], [ 5.090024, 4.530938, -4.870436 ], [ 6.132056, 3.695589, -4.383031 ], [ 6.890369, 4.446457, -3.525514 ], [ 6.7027, 6.463879, -2.931614 ], [ 4.679059, 6.66878, -4.389642 ], [ 4.312899, 4.258111, -5.564704 ], [ 6.303574, 2.662032, -4.634028 ], [ 7.764183, 4.196787, -2.948687 ], [ -7.548256, -7.553787, -3.116532 ], [ -6.239603, -7.856396, -3.381435 ], [ -6.2118, -9.055257, -4.040843 ], [ -7.55745, -9.49194, -4.18239 ], [ -8.357243, -8.544156, -3.60351 ], [ -7.867082, -6.73266, -2.637388 ], [ -5.444684, -7.196123, -3.078726 ], [ -5.326874, -9.563631, -4.384552 ], [ -7.897285, -10.397926, -4.654975 ], [ -9.426797, -8.489569, -3.496595 ], [ -1.043916, -1.030028, 4.659551 ], [ -0.627556, -1.64084, 3.509733 ], [ -1.62513, -1.51097, 2.581713 ], [ -2.68466, -0.790647, 3.197081 ], [ -2.29426, -0.507593, 4.477776 ], [ -0.512798, -0.974701, 5.508428 ], [ 0.337952, -2.113878, 3.451185 ], [ -1.598666, -1.891194, 1.573255 ], [ -3.623382, -0.512291, 2.754026 ], [ -2.797593, 0.017947, 5.270693 ], [ -1.056555, 8.205347, 6.485101 ], [ 0.058915, 8.55293, 5.771895 ], [ 1.151564, 8.062326, 6.434426 ], [ 0.674694, 7.389972, 7.593476 ], [ -0.690321, 7.495098, 7.595144 ], [ -1.99874, 8.437263, 6.233121 ], [ -0.020591, 9.116865, 4.858583 ], [ 2.177985, 8.170279, 6.125733 ], [ 1.266463, 6.887482, 8.340263 ], [ -1.428143, 7.127495, 8.287259 ], [ 1.145902, -6.366622, -1.457061 ], [ 1.414932, -7.692907, -1.659114 ], [ 1.842339, -8.220098, -0.470164 ], [ 1.828294, -7.170374, 0.488723 ], [ 1.392268, -6.041616, -0.150871 ], [ 0.818637, -5.72905, -2.158784 ], [ 1.279868, -8.145342, -2.626346 ], [ 2.132622, -9.243774, -0.30444 ], [ 2.106048, -7.237923, 1.527027 ], [ 1.236332, -5.038272, 0.208285 ] ]

[ false, false, false ]

C54H78F2N8O4SSi

C54F2H78N8O4SSi

A78B54C8D4E2FG

[ "C", "F", "H", "N", "O", "S", "Si" ]

[ 0.36486486486486486, 0.013513513513513514, 0.527027027027027, 0.05405405405405406, 0.02702702702702703, 0.006756756756756757, 0.006756756756756757 ]

[ 6, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 16, 8, 8, 6, 9, 9, 6, 6, 14, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1 ]

148

7

0

[ 0, 0, 0 ]

[ "OMol25_train_data0026_468423" ]

null

data/MD/9894/MD_7550714857761483107059894.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C54F2H78N8O4S1Si1", "data_id": "elytes", "homo_energy": [-8.246002363894128], "homo_lumo_gap": [8.398467759788659], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [268.999958085973, 268.999958085973, 537.999916171947], "lowdin_charges": [-0.091176, -0.188668, -0.221115, -0.163666, -0.191183, -0.19131, -0.188464, -0.175733, -0.172797, -0.180302, -0.16736, -0.224405, -0.337433, 0.987552, -0.35334, -0.211208, -0.662487, 0.097898, 0.124716, -0.12647, -0.199598, 0.584902, -0.174498, -0.161707, -0.247169, -0.091879, -0.075387, -0.08609, -0.08188, -0.090446, 0.082054, 0.091032, 0.06382, 0.108192, 0.116183, 0.099165, 0.093699, 0.106234, 0.081406, 0.077871, 0.114082, 0.072904, 0.112693, 0.069402, 0.115421, 0.090606, 0.095591, 0.070299, 0.111966, 0.111815, 0.105923, 0.111273, 0.122673, 0.104634, 0.117496, 0.066436, 0.086959, 0.031147, 0.036709, 0.011502, 0.038984, 0.014868, 0.035392, 0.093991, 0.101187, 0.079447, 0.097347, 0.090212, 1e-05, -0.145734, -0.113927, -0.112554, -0.145112, 0.132689, 0.103156, 0.088303, 0.088338, 0.104935, 0.007421, -0.146021, -0.105852, -0.107014, -0.141202, 0.140863, 0.105848, 0.090375, 0.090251, 0.080301, -0.004074, -0.14093, -0.113138, -0.106747, -0.141108, 0.129129, 0.105562, 0.076444, 0.089739, 0.104303, -0.001614, -0.141859, -0.117897, -0.116846, -0.143953, 0.141408, 0.104645, 0.089118, 0.087348, 0.103568, -0.00229, -0.150009, -0.112, -0.112431, -0.143038, 0.134691, 0.100322, 0.089208, 0.089233, 0.104386, 0.005902, -0.144559, -0.119299, -0.113547, -0.136047, 0.144854, 0.104931, 0.0823, 0.07971, 0.107379, -0.002979, -0.142508, -0.113435, -0.119012, -0.144201, 0.141337, 0.103466, 0.085296, 0.084055, 0.10363, 0.003902, -0.142731, -0.110972, -0.108344, -0.15325, 0.140654, 0.104, 0.089171, 0.089998, 0.094146], "mulliken_charges": [-0.180001, -0.332185, -1.430204, 1.33147, -0.700405, -0.661807, -0.211565, 0.034236, -0.54863, 0.43392, -1.084412, -0.764005, -0.109961, 0.391535, -0.524688, 0.309361, 0.191927, -0.315754, -0.389153, 0.151823, -0.272872, 0.001592, -1.057481, -1.064167, 0.38752, -0.066892, -0.935918, -0.148251, -0.555304, -0.467874, 0.265811, 0.272581, -0.097733, 0.328871, 0.520964, 0.439181, -0.540051, 0.494758, -0.253646, -0.168467, 0.567707, -0.04473, 0.399832, -0.457841, 0.371721, 0.384567, 0.053301, -0.697845, 0.586849, 0.363677, 0.393406, 0.529512, 0.424579, -0.258956, 0.454395, -0.25732, 0.699313, 0.292063, 0.404932, 0.172323, 0.352128, 0.319251, 0.350963, 0.354804, 0.410401, 0.355027, 0.390919, 0.379597, 0.027805, -0.475585, -0.469718, -0.36566, -0.505578, 0.21957, 0.388319, 0.409151, 0.415715, 0.370514, 0.061198, -0.431802, -0.761331, -0.40519, -0.353219, 0.234296, 0.626045, 0.450853, 0.415793, 0.198064, 0.023597, -0.670095, -0.256999, -0.562754, -0.45663, 0.220335, 0.40585, 0.508282, 0.387443, 0.382783, 0.025776, -0.600137, -0.374773, -0.175044, -0.732822, 0.192549, 0.409974, 0.423088, 0.42948, 0.407766, 0.039382, -0.407742, -0.437458, -0.385171, -0.515889, 0.197377, 0.366217, 0.392823, 0.387603, 0.367174, 0.029825, -0.791007, -0.278748, -0.428611, -0.780022, 0.190835, 0.490146, 0.529426, 0.61288, 0.415737, 0.025305, -0.655638, -0.213178, -0.339263, -0.600966, 0.187889, 0.368216, 0.443448, 0.421309, 0.377402, 0.069122, -0.570252, -0.393841, -0.513787, -0.449305, 0.200562, 0.387967, 0.390921, 0.409585, 0.454121], "n_basis": 3325, "n_scf_steps": 15, "nl_energy": 54.97819042448575, "num_atoms": 148, "num_ecp_electrons": 0, "num_electrons": 538, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/sulfite_ester_mol1450_solv1_0_1/step5/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "7550714857761483107059894015754563878680977995359728398179854119865912082580584435896465777150823283251846119292761313616320336315057317362462905172755973", "id": "MD_7550714857761483107059894"}

PO_1000895583614523824109782

10008955836145238241097828188931329456982507245148831764289127184410175563639094124267749608368130750031950012171305682154433667543461060652635585232740438

2025-06-19T02:05:27

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-22,822.681372

[ [ -0.04541319286268962, -0.015255436065799982, 0.3558095939155363 ], [ -0.16160078781089265, 0.10894443684403919, -0.2533822870104105 ], [ 0.0005692422826916208, 0.21576992456948096, -0.34297037793818386 ], [ 1.0216167079094984, 0.08576856262842665, 0.2946936958474937 ], [ -0.14060639194745955, -0.17421909458802443, 0.27091047559747544 ], [ 0.1393021740598437, -0.043265344542387334, -1.54057561376429 ], [ -0.4140553693089237, 0.014672721201530656, 0.8959463181470728 ], [ -0.27053118643061613, -0.6405154274058447, 0.7664456014512114 ], [ 0.2392636900038468, 0.20989881005942532, 1.889317141714106 ], [ -0.40770443549084684, 0.6435904155957883, -2.4697284516439804 ], [ -0.0889018634424509, 0.07391598185233922, 0.04247390750779775 ], [ -0.017100819787476063, 0.023110825300743078, -0.2598059316313533 ], [ -0.01186065404062063, -0.03842853348978963, 0.11209784368629581 ], [ 0.09017970180964935, 0.04005254521264119, -0.08109995315728191 ], [ -0.04448656721371916, -0.003250645971124734, -0.03907583447032461 ], [ -0.07573591165080551, -0.15067334144383004, 0.18309680593879338 ], [ 0.0046195528191404185, -0.08611879832737991, -0.023178753851369603 ], [ -0.05645263649187528, -0.015276930489843804, -0.0021046023618791917 ], [ 0.046895845323109454, 0.031382681857051974, -0.06476254537783113 ], [ 0.08503775221093673, 0.018450546204466997, 0.13441754048485186 ], [ -0.07282670820516157, 0.07930645430130014, 0.13340617126931628 ], [ 0.17979196110895526, -0.37786019903700785, -0.0019307443530462768 ] ]

null

2.584568

0.567969

null

CO_8979307863124131251186315

8979307863124131251186315441084887538815053313715043227408715936389706180877081779440095854014350020303624401397151865375226834482661136878956350486469832

4927391469586526463913676043685855045101890663957050304310770104597920040821795993841445727076661359694259493238613099659000013295934085081494908688650894

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 2.555154, -0.719537, 1.10836 ], [ -1.386072, 0.085259, -1.041272 ], [ -1.795389, 1.415568, -0.49889 ], [ -1.043483, 0.443015, 0.37106 ], [ -1.600439, -0.186275, 1.605944 ], [ 2.125943, -0.303895, -1.224894 ], [ 1.879608, -0.203878, 0.173488 ], [ 1.204937, 2.678884, -1.112085 ], [ 0.849388, 1.291704, 2.020083 ], [ 0.622274, 1.123562, 0.631465 ], [ 2.288552, -0.47985, 2.133023 ], [ 3.396676, -1.380006, 0.928346 ], [ -2.134128, -0.684472, -1.167886 ], [ -0.619693, 0.079053, -1.798892 ], [ -1.246484, 2.27558, -0.864046 ], [ -2.8274, 1.619016, -0.260794 ], [ -1.662763, 0.542868, 2.414435 ], [ -0.989931, -1.026902, 1.940462 ], [ -2.60564, -0.561003, 1.406558 ], [ 1.36355, -0.927903, -1.698538 ], [ 3.109417, -0.726983, -1.435197 ], [ 2.045311, 0.714983, -1.634135 ] ]

[ false, false, false ]

C6H12NO2S

A12B6C2DE

[ "C", "H", "N", "O", "S" ]

[ 0.2727272727272727, 0.5454545454545454, 0.045454545454545456, 0.09090909090909091, 0.045454545454545456 ]

[ 6, 6, 6, 6, 6, 6, 7, 8, 8, 16, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

22

5

0

[ 0, 0, 0 ]

[ "OMol25_train_data0026_469475" ]

null

data/MD/3401/MD_3430993681777024050973401.json

null

{"basis_set": "def2-TZVPD", "charge": 1, "composition": "C6H12N1O2S1", "data_id": "reactivity", "homo_energy": [-14.375720813901168, -14.348591062034872], "homo_lumo_gap": [8.402195719673996, 8.490224553462824], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [42.99999584179, 42.99998823212, 85.999984073911], "lowdin_charges": [0.153239, -0.076676, -0.083263, -0.564985, -0.038933, -0.055811, -0.226255, -0.148777, -0.344896, 1.098193, 0.11389, 0.136075, 0.128291, 0.093846, 0.089619, 0.130448, 0.095993, 0.092843, 0.108532, 0.107931, 0.117549, 0.073149], "lowdin_spins": [-0.005807, -6.4e-05, 0.000234, 0.010137, 0.002723, 0.000582, 0.004047, 0.020333, -0.035031, -0.001358, -0.000394, 0.000138, -0.000487, 0.000702, 0.000752, -0.000142, -0.000103, 0.000102, 0.00123, 0.000233, -0.000693, 0.002865], "mulliken_charges": [-0.039469, -0.577279, -0.807952, 1.039016, -1.516557, -0.875231, 0.055832, -0.258198, -0.611784, 0.767051, 0.269812, 0.269339, 0.255866, 0.252417, 0.298485, 0.295492, 0.327777, 0.359917, 0.441396, 0.327054, 0.385332, 0.341682], "mulliken_spins": [-0.007446, -0.005936, 0.002981, 0.013828, 0.001675, -0.000611, 0.005207, 0.028307, -0.022818, -0.009353, -0.000952, 0.000849, 0.00047, -0.000844, -0.003428, -0.000158, 8.1e-05, 0.000316, 0.000939, -0.001609, -0.000135, -0.001362], "n_basis": 493, "n_scf_steps": 280, "nbo_charges": [0.10601, -0.40867, -0.3952, -0.26962, -0.62709, -0.47098, -0.41021, -0.25688, -0.8603, 1.62234, 0.24612, 0.2329, 0.25709, 0.22841, 0.25723, 0.25579, 0.2498, 0.22638, 0.25308, 0.24236, 0.24506, 0.27636], "nbo_spins": [-0.00966, -0.00113, -0.00161, 0.01497, 0.00118, -0.00089, 0.0075, 0.02807, -0.02837, -0.01339, 0.00073, 0.0008, -0.00069, 0.00035, 0.00042, -0.00016, -4e-05, 0.00015, 0.00147, 0.00031, -0.00105, 0.00105], "nl_energy": 8.993846037358542, "num_atoms": 22, "num_ecp_electrons": 0, "num_electrons": 86, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.832114, "s_squared_dev": 0.832114, "source": "ani1xbb/aniBB_022_246903_1_1/orca.tar.zst", "spin": 1, "unrestricted": true, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "3430993681777024050973401273855630038061047630714615299362542974986553344557602741760531131027425469329018977463818455809598427842186124241699029710307760", "id": "MD_3430993681777024050973401"}

PO_1000876387956096059387634

10008763879560960593876340851127784409415500165314924142810267911087917208350408414980917234427242766855262856643003826702614032952725191310007125712804986

2025-06-19T02:05:13

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-92,038.665108

[ [ 0.5327054127838886, -0.09491459432527372, 0.5477551091592596 ], [ -1.287773830469264, -0.9887121899769037, -1.5800559856364156 ], [ 1.5517087483997145, 0.6650368628510138, 3.845170375899993 ], [ -2.0800103753579746, -1.2030180254521845, -1.83797169350359 ], [ 0.9181083034658625, 1.489012290255512, -1.4413752986794275 ], [ 0.20014383824409276, -0.08759060073164365, -0.44757268401503575 ], [ 0.21867964223579578, -0.02493332620256389, 0.09430765966740477 ], [ -1.3345063593072943, -0.24264685064186373, 1.485561972397875 ], [ 1.154666164299408, -0.45551996448386955, 0.8878569070848009 ], [ -1.255234460635079, 1.1469000951950012, -2.510555104654601 ], [ 1.0481766169382685, -0.5290457556911262, 0.7196993429212681 ], [ -0.6508467891711944, -2.35973721578018, -1.1881931977762001 ], [ -1.1672632337628313, -0.9334399984571574, 0.49125279895057494 ], [ 2.8009916189897415, 3.5566908825941823, -2.1506202268287984 ], [ 0.9891727774318332, 0.48911425802441594, 0.3820821050113376 ], [ 0.059582029228800654, 0.13947495220526773, -0.7491178560816651 ], [ -0.4970737255231502, 2.8958555625789306, 0.34696294149329004 ], [ -0.7222376904190556, -0.9238875781640943, 2.563605040122965 ], [ -4.177225905877552, 1.0810078584252591, -0.4178434273032111 ], [ -2.5792143628544824, -0.9754280702750845, 2.3268836056940048 ], [ 1.1937435414317454, -2.0488433062282327, 2.8565376330167442 ], [ 4.244681424908911, -1.2765186198465668, -0.057161849641187173 ], [ 1.630691295100412, 0.6272764562789308, -2.4697053117137893 ], [ 1.105853715691702, 0.6676352199010958, -0.14509533271619018 ], [ -1.6693557016119456, 2.442655144697379, -1.2966307673049287 ], [ -0.6972690886784677, -2.7606364034902056, -1.8926957257881518 ], [ 2.951410678311809, 0.914040046627999, 1.377942013735885 ], [ -1.2172704740993845, 1.659788368919426, -2.0205561813879607 ], [ 0.09977696214521539, 1.8984703725003456, 0.26483243868944784 ], [ -0.484675710881434, 0.11709169773178783, -1.5765879785876993 ], [ 1.808973144365121, -0.08910801450941665, -0.3205584299512675 ], [ -1.5300441173138242, -0.7660931031813062, -0.544810938707994 ], [ -0.477391466545665, 0.6819997686545533, 1.7805339130503954 ], [ 1.1732854263059989, 0.7797076610862489, 0.7650892930096329 ], [ -0.890368309419433, -0.9581647567556024, 1.8479292168411918 ], [ -1.666646272896948, -0.5281659241232081, -0.27856732423138225 ], [ 0.6191310465855974, -1.613767778600264, 0.7279036823034872 ], [ 0.6622585799881823, 1.4384641411952341, -1.3219419942785402 ], [ -0.9895559232537242, 0.574082847555116, -0.7483071357719167 ], [ -0.5624690194365296, -0.28560391989204365, 0.8917969687094077 ], [ 0.48458921896458784, -1.129229776014498, -0.2278864548159438 ], [ -0.6982238936202037, 0.035111501630051084, 0.21598548587472421 ], [ -0.8175418069025397, -1.7721489793685545, -0.7333471194815514 ], [ -0.7320394563154404, -0.749555406450538, 1.6227541447787948 ], [ 0.7229136334909599, -0.9885152948820142, 1.3232599932801365 ], [ 2.084799878108849, -0.6757864402880105, -0.09825018955123192 ], [ -0.3297454964576527, 1.09935247517152, -1.3442191650276127 ], [ -0.27371040715055217, -0.27162596223897245, 0.05951852297594391 ], [ -0.5628498512654019, -0.001125371938275169, -1.1991141135407422 ], [ 0.5083573211268815, 0.19120277490666837, -0.41406673358575075 ], [ -0.46341160627611144, -0.132676852091772, 0.5171730688868065 ], [ -0.12721300035307295, -0.2110224850694865, 0.6389590871232842 ], [ 0.30401713367580296, 0.26522977700185596, -0.8535926868541998 ], [ 0.6752015656969232, -0.02341632380132762, 0.7688256204044273 ], [ 0.017884852044404622, 0.0668418995047689, 0.1257862436795805 ], [ 0.04158744249322495, 0.1304810784049414, 0.10165340479541413 ], [ 0.1255111870427135, 0.08439780458599572, -0.04592237417101956 ], [ 0.125507484653883, -0.04280460282125663, 0.061240750846938294 ], [ 0.04083385210001396, -0.04183174873397182, 0.23678956866785547 ], [ -0.19805008593836967, 0.06866316627697953, -0.03486323589013825 ], [ -0.2296214353595766, 0.3448437352643572, -0.1253995497350601 ], [ -1.0214767884649454, -0.5474218941645134, 0.12296286366391057 ], [ 0.05473920179435337, -0.5379553487234913, 0.47938263182754254 ], [ -0.0668159313608882, 0.5930730169316306, -0.5087051399886815 ], [ 0.4552499986316445, 0.6875283093536521, -0.11942420269501205 ], [ -0.4586813417465252, -0.7472890816876592, 0.23148018881869623 ], [ 0.8261215273745193, 0.25586293894892237, 0.12609441612765376 ], [ 0.0839937299827987, 0.0635980926685672, -0.04822587708840473 ], [ 0.15232260140162304, -0.0761336099176833, -0.007881254534689606 ], [ 0.08472490035475826, -0.15846321896529988, 0.01745275241464331 ], [ 0.07650971091638308, 0.027342450045752916, 0.06552318059423351 ], [ 0.17645621161679578, 0.16623551013982474, -0.04247056507343686 ], [ -0.07165397654309608, -0.020319378388736337, -0.12116689654870844 ], [ -0.1837700236411419, 0.16608787738520797, -0.32046304201681464 ], [ -0.8139426735827427, 0.6853919281543109, 0.5898183600392727 ], [ 0.2197371884675786, -0.05320425309170252, 0.7903857104279226 ], [ -0.15421256805546657, -0.10921975059124162, -0.6065158251324911 ], [ 0.2880054332693033, -0.27480081208320584, -1.2922013732898887 ], [ -0.4161290670084815, 0.301060159129832, 1.1941933302525858 ], [ 0.8540308542878776, -0.45132927170426373, -0.20110861906684435 ], [ 0.04666676001422136, -0.08003659623191786, -0.08291535781384424 ], [ 0.07668896824226049, -0.12900943026687892, 0.04846920630987688 ], [ 0.05005552565755112, -0.09906420087327424, 0.14198188082006283 ], [ 0.12503265328636948, 0.004310454773859541, 0.037225925606744564 ], [ 0.1003980892936013, -0.07741664191365788, -0.149469036632571 ], [ -0.19587513818871072, 0.001200602422428542, -0.03998204555866014 ], [ 0.1384767984609744, 0.3534960122730014, 0.1763544987680908 ], [ 1.1100825122230222, -0.08560540040954855, -0.4676315067898247 ], [ -0.029608929074832938, -0.47890564073321124, -0.5319353673292087 ], [ -0.015134491364003175, 0.4472207513878685, 0.49714859605283396 ], [ -0.5517090547419808, 0.4692290875701916, 0.6708166517699168 ], [ 0.5639122825935583, -0.40681570790532207, -0.6838522486214879 ], [ -0.8621045816196871, -0.061152459157743935, 0.04511695033418135 ], [ -0.0805777620659781, 0.020372908760577523, 0.07960552504349835 ], [ -0.10459022189108565, -0.12384470069244521, 0.011485272950860123 ], [ -0.04039378204985362, -0.17085552575756896, -0.04995108743929035 ], [ -0.1082474621466948, 0.009081959801252329, -0.05618112797763754 ], [ -0.19244826879366692, 0.07983687292333845, 0.11638094192046324 ], [ 0.15806258964059794, -0.006999366084087864, 0.08513910510517207 ] ]

null

5.012063

1.339251

null

CO_7439479746877168533120411

7439479746877168533120411168546423431915276070502734374499370837353290335637210412527259761702355859338414055557596055064510239587619091724122850614242524

138306484138432576536978788224775487767588647766089874426004762344526214183024715500427924477131094029737678278701509826347992659912251462016291904295569

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -1.175274, -5.346477, 0.19922 ], [ -0.330433, -4.425476, -0.819332 ], [ -0.634816, -4.488664, -2.035879 ], [ 0.705808, -3.644047, -0.261658 ], [ 1.339732, -2.79346, -1.261617 ], [ 0.445078, -1.546573, -1.733397 ], [ 0.326928, -0.361368, -0.663559 ], [ -0.48319, -0.72856, 0.665718 ], [ -0.119539, 0.060691, 2.048296 ], [ 0.617322, 1.799345, 1.934216 ], [ -0.016281, 2.598625, 0.694769 ], [ -1.3303, 0.148229, 2.893936 ], [ -2.283083, -0.760322, 2.275935 ], [ -2.992293, -1.590242, 2.871939 ], [ -2.082661, -0.412481, 0.72621 ], [ -3.033538, -1.057221, -0.374444 ], [ -2.852624, -2.493933, -0.432341 ], [ -2.586137, -0.583999, -1.672555 ], [ -4.567882, -0.629494, -0.270321 ], [ -5.187366, 0.290448, -1.389427 ], [ -6.70227, 0.710912, -1.361853 ], [ -7.679194, 0.273368, -0.211131 ], [ -7.056261, -0.637602, 0.884497 ], [ -7.952529, -1.160298, 2.107181 ], [ -7.364216, -2.280085, 2.741913 ], [ -7.961615, -0.08871, 3.071848 ], [ -9.266017, -1.497112, 1.701648 ], [ -5.547309, -1.079848, 0.845638 ], [ -1.129841, -6.449973, -0.136545 ], [ -0.773094, -5.310855, 1.270815 ], [ -2.287546, -5.064149, 0.231097 ], [ 2.315415, -2.401827, -0.79468 ], [ 1.604833, -3.379596, -2.223564 ], [ -0.548251, -1.96872, -2.103365 ], [ 0.963846, -1.089128, -2.671073 ], [ 1.411726, -0.060657, -0.387529 ], [ -0.134628, 0.588107, -1.124834 ], [ -0.463152, -1.820295, 1.047223 ], [ 0.644497, -0.550928, 2.641591 ], [ 2.035889, 1.671661, 1.734333 ], [ 0.306987, 2.517579, 3.159414 ], [ 0.764715, 2.837197, 0.064524 ], [ -2.063183, 0.746614, 0.745862 ], [ -4.595189, 0.669538, -2.286979 ], [ -7.11014, 1.35428, -2.207052 ], [ -8.781692, 0.606092, -0.174716 ], [ -5.211814, -1.772232, 1.682848 ], [ 1.644786, 0.097605, -7.52737 ], [ 2.448527, 0.549357, -6.32763 ], [ 3.877808, 0.094396, -6.345083 ], [ 4.201017, 0.071454, -4.958115 ], [ 3.034176, -0.155401, -4.292928 ], [ 2.957392, -0.417387, -3.124727 ], [ 1.964425, -0.050018, -5.128831 ], [ 1.982832, 0.599968, -8.43684 ], [ 1.725882, -0.982946, -7.673668 ], [ 0.584016, 0.314074, -7.378646 ], [ 2.372688, 1.636581, -6.212765 ], [ 4.531039, 0.782033, -6.884778 ], [ 4.010165, -0.915073, -6.747036 ], [ -2.968712, -5.791383, -6.157326 ], [ -1.4967, -5.59154, -6.444215 ], [ -0.61512, -5.749525, -5.241005 ], [ 0.508891, -4.945176, -5.58614 ], [ 0.050922, -3.981639, -6.432726 ], [ 0.685787, -3.024636, -6.778935 ], [ -1.225774, -4.246751, -6.832617 ], [ -3.182176, -6.834388, -5.912822 ], [ -3.298156, -5.162775, -5.325323 ], [ -3.568495, -5.502812, -7.024349 ], [ -1.181985, -6.246958, -7.264344 ], [ -0.314472, -6.785208, -5.073773 ], [ -1.054626, -5.351703, -4.320932 ], [ 0.214559, 6.887686, 4.82258 ], [ 1.117188, 5.728251, 4.462762 ], [ 2.506233, 5.843574, 5.015703 ], [ 3.26343, 5.068739, 4.091184 ], [ 2.596103, 5.125519, 2.902017 ], [ 3.039928, 4.737866, 1.853788 ], [ 1.362412, 5.683025, 3.059282 ], [ -0.015663, 6.88818, 5.890312 ], [ 0.677574, 7.844223, 4.564241 ], [ -0.720854, 6.830776, 4.260347 ], [ 0.645291, 4.782107, 4.75114 ], [ 2.590667, 5.435477, 6.024622 ], [ 2.89642, 6.866335, 5.00904 ], [ 7.103846, 3.253434, 6.686323 ], [ 5.7812, 2.831973, 7.288082 ], [ 4.690919, 2.626393, 6.278031 ], [ 3.518403, 2.866585, 7.050082 ], [ 3.880287, 3.724418, 8.048273 ], [ 3.109042, 4.282561, 8.775595 ], [ 5.235277, 3.864825, 8.104845 ], [ 7.546516, 2.441309, 6.105304 ], [ 6.982558, 4.123495, 6.03493 ], [ 7.803999, 3.546375, 7.472724 ], [ 5.920717, 1.945843, 7.917426 ], [ 4.685056, 1.615433, 5.867131 ], [ 4.715335, 3.347096, 5.45434 ] ]

[ false, false, false ]

C33H43F5NO16P

C33F5H43NO16P

A43B33C16D5EF

[ "C", "F", "H", "N", "O", "P" ]

[ 0.3333333333333333, 0.050505050505050504, 0.43434343434343436, 0.010101010101010102, 0.16161616161616163, 0.010101010101010102 ]

[ 6, 6, 8, 8, 6, 6, 6, 6, 6, 15, 7, 8, 6, 8, 6, 6, 9, 9, 6, 6, 6, 6, 6, 6, 9, 9, 9, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 8, 6, 8, 8, 1, 1, 1, 1, 1, 1, 6, 6, 6, 8, 6, 8, 8, 1, 1, 1, 1, 1, 1, 6, 6, 6, 8, 6, 8, 8, 1, 1, 1, 1, 1, 1, 6, 6, 6, 8, 6, 8, 8, 1, 1, 1, 1, 1, 1 ]

99

6

0

[ 0, 0, 0 ]

[ "OMol25_train_data0001_460772" ]

null

data/MD/3470/MD_1001802157345285409003470.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C33F5H43N1O16P1", "data_id": "elytes", "homo_energy": [-8.377950374726284], "homo_lumo_gap": [8.237866159472842], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [217.999996223678, 217.999996223678, 435.999992447356], "lowdin_charges": [-0.002427, -0.408705, 0.026003, -0.058608, -0.161546, -0.156104, -0.14094, -0.17922, -0.369475, 0.77474, -0.316522, -0.086606, -0.298213, 0.109613, -0.058833, -0.277891, 0.027176, 0.001457, -0.039579, 0.0211, -0.039903, 0.010516, -0.054058, -0.38388, 0.063302, 0.043165, 0.068835, 0.075447, 0.093454, 0.083822, 0.087592, 0.138815, 0.140247, 0.104104, 0.105259, 0.118874, 0.118318, 0.151548, 0.128843, 0.020209, 0.012627, -0.029431, 0.169775, 0.101026, 0.086572, 0.113663, 0.10238, -0.020021, -0.340725, -0.103937, 0.068846, -0.520573, 0.135531, 0.089089, 0.089942, 0.068862, 0.092756, 0.159953, 0.141285, 0.144199, -0.020448, -0.346449, -0.106484, 0.068985, -0.52351, 0.144279, 0.089418, 0.090478, 0.092227, 0.086993, 0.158964, 0.143591, 0.120146, -0.016606, -0.344476, -0.098574, 0.0455, -0.540337, 0.136187, 0.082594, 0.093967, 0.090741, 0.091024, 0.154357, 0.133343, 0.145341, -0.018817, -0.344486, -0.106403, 0.055084, -0.545432, 0.152195, 0.089064, 0.092121, 0.091122, 0.088918, 0.161388, 0.143854, 0.128388], "mulliken_charges": [-1.08867, 0.805761, -0.515808, -0.372271, -0.474183, 0.243759, -1.004727, 0.303023, -0.05735, 0.210283, -0.708096, -0.389595, 0.516581, -0.562156, -0.515958, 1.379169, -0.258545, -0.314938, -0.238354, -0.524315, -0.460703, -0.660099, -0.096012, 0.797436, -0.244925, -0.231046, -0.232244, -0.126559, 0.348914, 0.297827, 0.21654, 0.370858, 0.254319, 0.410371, -0.528606, 0.373743, 0.355756, 0.283165, 0.330852, 0.119813, -0.064428, 0.254516, 0.413172, 0.308564, 0.318177, 0.319176, 0.405749, -1.316117, 0.47679, -0.520446, -0.36181, 0.651878, -0.494673, -0.26326, 0.409823, 0.248908, 0.351529, 0.231425, 0.304168, 0.299107, -1.444667, 0.547342, -0.173293, -0.288286, 0.644375, -0.584115, -0.361092, 0.376489, 0.327321, 0.36883, 0.259929, 0.271152, 0.063855, -1.546589, 0.580269, -0.280396, -0.28509, 0.5859, -0.547307, -0.350734, 0.3922, 0.362233, 0.384538, 0.204112, 0.164016, 0.294656, -1.427705, 0.511365, -0.316222, -0.291853, 0.667556, -0.55446, -0.363689, 0.378271, 0.325683, 0.362072, 0.256587, 0.314709, 0.186781], "n_basis": 2528, "n_scf_steps": 15, "nl_energy": 45.16554266223812, "num_atoms": 99, "num_ecp_electrons": 0, "num_electrons": 436, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/lactone_mol1747_solv2_0_1/step1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "10018021573452854090034703437661130549676548375366814680142118718425234126195923916412549081246420213994092043301844476270091188995227252447699992157997155", "id": "MD_1001802157345285409003470"}

PO_1000823988417576749297508

10008239884175767492975087593100709907863849887836702414226025760852783643112506830933565837166749156908234351776840826000821991197640673429845610095389783

2025-06-19T02:05:16

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-107,760.731191

[ [ -0.015631434220365576, -1.6940704326073077, -1.1957866430013844 ], [ 0.06261901651116444, -0.031573920524561476, 1.9507496454492244 ], [ 1.948703355711426, 0.9038280354803662, -0.5068984770835245 ], [ -1.8621778088333603, 0.9951215906852626, 0.12456399256690688 ], [ -0.020822131938679964, -0.2328065696172281, -1.0913154631956132 ], [ -0.8220741993179618, -1.5548740851615364, -0.3147518501354104 ], [ -1.5677328415243832, 0.44744839687887805, 0.45510473129211393 ], [ 0.8083263554151204, 2.217532214611012, 0.7583493512540166 ], [ 1.2954729994643863, -0.3517994440134852, -0.851485564811033 ], [ -0.07634973686566458, -0.2556279401023189, 1.7706134650231653 ], [ -0.14965122501627257, 0.16528867561848773, -1.542931670034242 ], [ 1.3679982715122636, -2.6995849886942946, -0.4786301727198075 ], [ -0.033282624391911056, 1.0400048277245177, -0.6799412918868543 ], [ -1.0813021983372852, 2.4642932934187174, 1.519277673438822 ], [ -0.15756245861607593, 0.07544234306978595, 0.5930133673338056 ], [ -0.5103624732110077, -0.46328310253045224, -0.5876967883952537 ], [ 0.11396220215072829, 0.4528844807013483, -0.1582130506089047 ], [ 0.1736056807497021, -0.7121490408103729, -0.2500960569688591 ], [ -0.10983090185861198, 0.4618214302734054, 0.08359454047597531 ], [ 0.2162422876777741, -0.6772339200545404, -0.008283786475873888 ], [ 0.22702364395223262, -0.9866075876150245, -0.8214675731924953 ], [ 0.12149723190769769, -0.2570483204394921, -1.1861814122454193 ], [ 0.38258136186071906, 0.11382428816679162, 1.462768266984879 ], [ 0.06786103345243512, -0.432420811992356, 0.09506150717095123 ], [ -0.2602859052055759, 0.3468867339898619, 0.16987377565267753 ], [ 0.09505718771731562, -0.09907397106602144, 0.09118407762406062 ], [ 0.21872144837634033, 0.7406797519824526, 0.22537813780533725 ], [ -0.4972701578194359, 0.15690158220982908, 0.5359390894728735 ], [ -0.11631594442766087, -0.05798784230486158, 0.0251866313050516 ], [ 0.5804763588447438, 0.8989767234048489, -1.792742540219017 ], [ -0.7020320062206563, -0.7410534361439992, 0.4931669853980181 ], [ 0.43899980267797917, 0.09636089138426057, 0.48680232188802797 ], [ -0.5486937161498621, -0.029250465845145197, 0.0317298836540469 ], [ -0.29834790220114454, 0.24169441111521384, 0.581917153742552 ], [ 0.9272330464269339, -0.21888389068627914, 0.5148384556188315 ], [ -0.0842066173405533, 0.11025425973696791, -0.24936396099969196 ], [ 0.5494252464762913, -0.026941820721050974, -0.21193774644162997 ], [ -0.8238409072769893, -0.10847027396339785, 0.31809947812506784 ], [ 0.6573673129665357, -0.08353016004797803, 1.2488838867714716 ], [ -1.0020113249223135, -2.4359970154505035, 1.0914194386152702 ], [ 0.026724305377258242, 0.4711896567221504, -1.7507808479215077 ], [ -0.7816331089663848, 0.6771624433812846, -0.7468105479313153 ], [ -0.34798953164068436, -0.08782698797405859, -0.18191204151302867 ], [ -0.1124106441204072, 0.7137782461620007, -0.13064274938387385 ], [ 0.4210505187835102, 0.00177061603612652, -0.09433424487609056 ], [ -0.010889188349147271, 0.024617389022359982, -0.28762516708316915 ], [ -0.3678454943608013, 0.5784860677380068, 0.5058190250511612 ], [ -0.45778716342188885, -0.2810874168953525, 0.16174065583337874 ], [ 0.6775812761177366, 0.18446843815636485, -0.12347569593900391 ], [ 1.1876832965589308, 0.09876451306627092, 0.14849602827908492 ], [ -0.581505108718956, 0.2675521003957962, -1.6238702093229267 ], [ -0.5078613038677267, -0.11094866333095776, -1.6584311348806398 ], [ -0.37558981193082897, 0.2136027415519526, -0.4872395123024313 ], [ 0.5629952214490666, -0.016783082834923982, 1.442763437380535 ], [ 0.09931714602129231, 0.5033920063286247, -0.18358043047977934 ], [ 0.08808389262124262, -0.06929668614353426, 0.33392209959087576 ], [ 0.33393711483446614, -0.0929155100450642, 0.6833080488854693 ], [ 0.1865852275481445, 0.2587082247651728, 0.6724624150271477 ], [ 0.5884703819725629, -0.4233007484393896, -0.28023807861321903 ], [ -0.0007546188345528035, -0.4631449314361802, 0.2923111057909234 ], [ -0.33371420017362896, 0.1417708960787906, 0.40558234962615686 ], [ 0.017815020877295747, -0.17958899821014912, 0.4767056504368792 ], [ 0.10093416434301956, -0.7364468416857656, 0.7714326163617805 ], [ -1.1559267248520642, 1.4766462601395258, -2.483980077538107 ], [ 0.20192211616821573, -0.08085564691653503, -0.497385651782121 ], [ -0.02354873562408561, -0.9288563382408463, 1.2287125525138887 ], [ 0.26739690859731713, 0.7582059351089012, 0.4298038915760543 ], [ 0.3644292179115781, -0.29280342066124765, -0.1946414199550759 ], [ 0.34681818837443035, 0.02502624587779639, -0.012446094274445754 ], [ 0.22915334028285197, 0.24255413665489958, -0.09841273470530494 ], [ -0.26971876919265364, -0.2820968834944058, 0.11986257581695839 ], [ 0.10116803190414708, 0.07592200811160597, -0.1259089367316584 ], [ 0.2057324913396204, -0.20520515804160752, -0.030104226425048446 ], [ -0.19401288802902897, -0.24143560385154747, 0.6191052327079181 ] ]

null

3.112364

1.074126

null

CO_9548314628100981110938856

9548314628100981110938856070682877246879160124823401631735842476255560150601552873269439629534906267457273937515256582171704462033007460928666155522597860

8146657875255820134726831585050199505335505934903441143036512035323324988979716935200339649645592675383942624905818940836731568583857996663139530777687044

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 16.86711, -5.26708, 20.89408 ], [ 16.94344, -5.41493, 21.83954 ], [ 17.5942, -4.72384, 20.58128 ], [ 16.08548, -4.76516, 20.65172 ], [ 16.43276, -7.74332, 18.26503 ], [ 17.16655, -6.08812, 18.45411 ], [ 18.111, -8.38992, 17.94862 ], [ 15.77161, -9.43519, 17.92252 ], [ 14.81161, -7.16734, 18.73566 ], [ 16.25765, -7.39132, 16.49495 ], [ 16.68774, -8.01436, 20.01893 ], [ 17.3252, -4.15882, 14.8499 ], [ 17.44899, -3.63625, 16.22781 ], [ 17.30339, -2.25601, 16.04856 ], [ 16.4808, -3.84929, 14.23404 ], [ 17.36119, -5.23935, 14.98873 ], [ 18.24269, -3.99243, 14.28542 ], [ 18.39542, -3.79141, 16.74578 ], [ 16.66296, -4.04103, 16.86532 ], [ 17.87482, -1.85484, 15.38967 ], [ 18.34617, -10.94111, 20.5351 ], [ 18.74051, -9.92957, 21.56341 ], [ 17.60112, -9.27356, 22.02239 ], [ 19.23621, -11.49125, 20.22969 ], [ 18.00527, -10.50414, 19.59651 ], [ 17.56956, -11.61925, 20.8888 ], [ 19.43817, -9.2942, 21.01781 ], [ 19.3468, -10.40145, 22.33662 ], [ 17.2332, -8.78967, 21.27936 ], [ 20.38922, -6.09282, 19.00039 ], [ 20.78296, -6.40132, 20.40281 ], [ 19.51547, -6.39358, 21.08867 ], [ 20.09459, -5.04401, 18.96462 ], [ 19.58559, -6.73454, 18.63917 ], [ 21.06811, -6.17512, 18.15161 ], [ 21.44812, -5.70034, 20.90706 ], [ 21.16359, -7.41377, 20.53759 ], [ 19.06858, -7.07562, 20.58201 ], [ 13.13613, -4.1252, 19.39094 ], [ 13.48512, -3.44048, 20.74197 ], [ 12.80152, -4.15254, 21.98557 ], [ 14.90155, -3.54525, 21.02918 ], [ 13.65237, -3.60645, 18.58317 ], [ 12.06855, -4.29124, 19.24667 ], [ 13.50039, -5.15107, 19.44561 ], [ 13.19629, -2.39046, 20.78811 ], [ 11.74921, -4.28573, 21.73457 ], [ 13.03363, -3.52807, 22.84828 ], [ 13.11328, -5.18475, 22.14508 ], [ 15.11906, -2.61524, 21.12601 ], [ 12.19261, -8.7027, 14.78096 ], [ 12.68242, -7.70645, 15.8384 ], [ 11.98982, -6.35262, 15.69879 ], [ 12.23456, -8.25759, 17.03742 ], [ 11.95064, -8.24078, 13.82379 ], [ 11.23911, -9.13877, 15.07894 ], [ 12.86061, -9.50129, 14.45827 ], [ 13.76343, -7.64556, 15.71274 ], [ 12.31663, -5.68128, 14.9047 ], [ 12.01854, -5.72, 16.58596 ], [ 10.96078, -6.57371, 15.41542 ], [ 12.86296, -8.95508, 17.23795 ], [ 19.10628, -8.59501, 14.73617 ], [ 20.40362, -8.08522, 15.47697 ], [ 20.42085, -6.53805, 15.34923 ], [ 20.54241, -8.4124, 16.78851 ], [ 18.13011, -8.22607, 15.05092 ], [ 18.97365, -9.65932, 14.93048 ], [ 19.14746, -8.43806, 13.65831 ], [ 21.22854, -8.55903, 14.94489 ], [ 19.80244, -6.06264, 16.11058 ], [ 20.01025, -6.22907, 14.38797 ], [ 21.40547, -6.08535, 15.46621 ], [ 19.72995, -8.09727, 17.19125 ] ]

[ false, false, false ]

C15H45AsF6O7

AsC15F6H45O7

A45B15C7D6E

[ "As", "C", "F", "H", "O" ]

[ 0.013513513513513514, 0.20270270270270271, 0.08108108108108109, 0.6081081081081081, 0.0945945945945946 ]

[ 8, 1, 1, 1, 33, 9, 9, 9, 9, 9, 9, 6, 6, 8, 1, 1, 1, 1, 1, 1, 6, 6, 8, 1, 1, 1, 1, 1, 1, 6, 6, 8, 1, 1, 1, 1, 1, 1, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]

74

5

0

[ 0, 0, 0 ]

[ "OMol25_train_data0007_431527" ]

null

data/MD/4770/MD_9890023358758732619774770.json

null

{"basis_set": "def2-TZVPD", "charge": -1, "composition": "As1C15F6H45O7", "data_id": "elytes", "homo_energy": [-0.849811585540989, -7.130471593825193], "homo_lumo_gap": [3.2970403762564326, 9.705185728064796], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [139.999148758961, 138.999979298632, 278.999128057593], "lowdin_charges": [0.124879, 0.082502, 0.060323, 0.060824, 0.997184, -0.294666, -0.291375, -0.306421, -0.275059, -0.297234, -0.276877, -0.105612, -0.341122, -0.110703, 0.084, 0.058374, 0.069286, 0.105979, 0.101083, 0.076838, -0.100898, -0.353233, -0.082835, 0.070986, 0.052537, 0.077213, 0.090247, 0.110393, 0.00693, -0.107674, -0.279939, -0.151345, 0.075224, 0.037033, 0.063118, 0.111616, 0.103545, 0.030547, -0.054602, -0.430742, -0.065387, -0.183472, 0.075105, 0.072544, 0.056712, 0.122099, 0.06315, 0.066432, 0.068287, 0.068348, -0.072235, -0.496622, -0.048532, -0.0517, 0.064659, 0.077122, 0.070881, 0.11991, 0.073728, 0.066567, 0.073699, 0.088499, -0.052879, -0.487208, -0.056083, -0.043288, 0.049609, 0.07071, 0.067208, 0.127985, 0.060904, 0.064205, 0.070807, 0.027914], "lowdin_spins": [0.202192, 0.100013, 0.099553, 0.027684, 0.024835, 0.026362, 0.012126, 0.009741, 0.017769, 0.011625, 0.021403, 0.001416, 0.011022, 0.013814, 0.000202, 0.000483, 0.000119, 0.003857, 0.006217, 0.000115, 0.001346, 0.003615, 0.016369, 0.000186, 0.000651, 0.000196, 0.001062, 0.000223, 0.003979, 0.01291, 0.008289, 0.065923, 0.012667, 0.001669, 0.000718, 0.002456, 0.000583, 0.00486, 0.014578, 0.021752, 0.020818, 0.130919, 0.003884, 0.001388, 0.004895, 0.005805, 0.001842, 0.005761, 0.008738, 0.043726, 0.000134, 0.000628, 0.000442, 0.001302, 7e-06, 1.2e-05, 6.9e-05, 0.000543, 5.7e-05, 0.000294, 1e-05, 0.000423, 0.000392, 0.000164, 0.00041, 0.000923, 0.000416, 8.3e-05, 2.1e-05, 3.8e-05, 0.000381, 2.9e-05, 0.000143, 0.000721], "mulliken_charges": [0.986639, -0.07488, -0.135819, -0.172124, 1.61514, -0.536397, -0.483457, -0.529585, -0.512437, -0.560172, -0.600969, -0.967749, 0.342258, -0.55392, 0.355955, 0.063771, 0.402471, 0.001709, -0.08595, 0.322107, -0.965203, 0.135219, -0.617873, 0.358077, 0.134391, 0.270095, -0.172724, 0.391926, 0.52963, 0.227903, -0.606288, -0.49792, 0.19725, -0.558958, 0.436541, 0.278985, 0.252722, -0.04597, -1.009452, 0.151074, -1.354789, 0.592748, 0.24529, 0.458291, 0.047158, 0.46041, 0.40449, 0.295407, 0.268478, -0.133427, -1.538467, 1.44651, -1.263166, -0.633357, 0.366331, 0.341693, 0.407751, -0.331579, 0.333175, 0.173273, 0.365039, 0.340678, -1.269289, 0.66883, -0.990572, -0.488929, 0.072176, 0.367316, 0.454943, 0.352985, -0.027095, 0.429503, 0.299412, 0.072771], "mulliken_spins": [-1.036028, 0.492864, 0.523403, 0.320449, 0.34011, 0.180156, 0.017543, -0.007561, 0.028809, -0.017214, 0.135193, 0.00814, 0.100619, -0.056519, 9.2e-05, -0.00623, -0.000364, 0.038996, 0.025398, 0.004337, -0.015142, 0.041292, -0.036598, 0.000612, 0.00061, -0.000449, 5.3e-05, 0.009824, -0.009756, 0.085034, 0.059567, 0.079801, -0.04828, -0.039472, 0.014775, 0.028222, 0.006927, 0.12208, 0.052911, 0.046835, 0.028662, -0.99241, 0.048423, -0.006581, 0.038317, -0.010428, -0.022589, 0.048505, 0.039014, 0.34668, -0.00184, 0.015519, -0.005938, -0.001095, 1.6e-05, -0.000105, 0.000253, -0.003077, -0.000235, 0.003501, 1.6e-05, 0.002796, 0.00341, -0.009207, 0.009897, -0.0054, -0.002783, -0.000797, -0.000195, -0.000971, -0.005631, 0.000349, -0.001537, -0.00558], "n_basis": 1534, "n_scf_steps": 45, "nl_energy": 29.384545300308268, "num_atoms": 74, "num_ecp_electrons": 0, "num_electrons": 279, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.750579, "s_squared_dev": 0.000579, "source": "electrolytes_redox/2618_AsF6-1_3_group_19_shell_80_-1_2/orca.tar.zst", "spin": 2, "unrestricted": true, "warnings": ["Old DensityContainer found on disk!Will remove this file -If you want to keep old densities, please start your calculation with a different basename.", "B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "your system is open-shell and RHF/RKS was chosenWILL SWITCH to UHF/UKS", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "989002335875873261977477038897984782173521600367447869541650773778784778448816200742948095062843063297491378276202998940850449524928841855994503592739277", "id": "MD_9890023358758732619774770"}

PO_1000803180271533982895668

10008031802715339828956685857281393345372340409899938532753567733384464373790936334670134251514235444774576384607283348564213540039356873518035844821161763

2025-06-19T04:13:41

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-91,166.919246

[ [ -0.12548280206167955, 0.05958429179975263, 0.056738028964227444 ], [ 1.3507058016807412, 0.9524280081068542, 3.077820311710727 ], [ -0.05241631275767508, -1.7753739657282008, -1.9359388559975557 ], [ 0.33674856493057115, -0.3350592471825146, 0.34971885575693723 ], [ -0.4860281112459137, -0.6872800950358063, -0.7084135361686521 ], [ -0.1377341609680537, 0.20829860675363665, -1.027358084544285 ], [ -0.11796232474969677, 1.0633288489154178, 0.6534769250587383 ], [ -1.0814284395119922, -1.1251144679852467, -0.7079575252776936 ], [ -0.2725271853868002, 1.023574808802237, 1.838678592659883 ], [ -0.1381839497888941, -0.7054598012129079, -0.26399158504838427 ], [ -0.5614812529497887, 0.8343124455972278, 0.09976030139547808 ], [ 0.522196850575345, 2.157222357444612, 1.2980443599292457 ], [ 2.7906972811126964, -1.2202264716260809, 0.1637855057532988 ], [ 0.5216069366216831, -2.4282293522620164, -2.2086839681046855 ], [ -1.9182315129287475, 2.137202512596678, 0.7637669231323341 ], [ -0.18556851043763145, 0.39504437399523756, 0.8636484263399444 ], [ -0.014337552168234903, -0.047247726528209605, -0.3043074626665958 ], [ -0.24998241420058914, 0.4167083880163229, 0.08143892742354236 ], [ -0.9781601761216688, 0.2505570558003253, -0.1862387970821559 ], [ 0.12115265263612437, -1.2357930111977782, -0.4398636419830321 ], [ 0.41668391111238784, 0.5339049353429082, -0.2158917434464183 ], [ 0.07295372071087505, -0.15030335967111405, 0.051233245260124405 ], [ -0.5853797614742238, 0.23850027799582152, -0.07224054806239719 ], [ -0.4540479049692704, -0.493761475915651, -0.12731286200736266 ], [ 1.1326877557601316, 0.11642876444285737, 0.2969877885266013 ], [ 0.6330137191483499, 0.9368597716069429, -3.4831226167595095 ], [ -0.1670952871015776, -0.5284021056773547, 1.2910632486789753 ], [ -0.43631721628200293, 0.5382992080861253, -0.10756539984880667 ], [ 0.5223401124542592, -0.7998852174139498, -0.33035644203675474 ], [ -0.5087789820770233, -0.22454988257071085, 0.1351097843520239 ], [ -0.4660585571795939, -0.12275054194889398, 1.6131959137921505 ], [ 3.174722368929048, -2.4832105463040977, -0.6464299421405246 ], [ -0.11408679781928853, 0.3518432556146463, -0.4681791518043382 ], [ -0.13276617222230813, 0.6091646272303889, -0.705917457610013 ], [ -0.8927996990176721, -0.21555688294552505, 0.5188292194015894 ], [ -1.5738705280302359, -0.7266899158318836, -0.08220341929497653 ], [ 0.41178894170191077, 0.595947819014391, -1.8868425575795105 ], [ 1.2537163269483667, 0.9137806222995275, 0.687933515242325 ], [ -0.7256915563993219, 0.8818185165905, 1.98234912274113 ], [ 1.0021308298062317, -0.5305592099697332, -1.6744993481388724 ], [ 0.00010850056156091416, 0.4625517264702244, -0.06405163530030523 ], [ -1.565223084695898, -0.013067735643502575, 0.08754797183802565 ], [ 0.6881450142042682, 0.4333009006706096, 0.566902064418333 ], [ 0.024573063200527986, 0.6605207712308595, -0.08447174951847182 ], [ -0.45133626510538805, 0.07949985269562743, 0.4380905576876853 ], [ -0.37470756352575757, -0.02999135498778484, 0.04117791715091636 ], [ 0.0706685240493741, -0.2898240260940252, 0.48390602538122374 ], [ 0.5257303179154674, -0.3962279557134592, -0.23310605173596305 ], [ -0.1729749376747702, -0.004093145118335168, -0.20263153500579603 ], [ -1.2855734802184624, -0.45563679542029906, 0.37120906319125674 ], [ -0.1198711633021625, -0.25391548242407164, 0.39802788232782726 ], [ 0.9234052905968528, 0.3162990887120959, 0.22616073024438724 ], [ -0.32609360409702104, 0.17977972265698772, -0.18978851379547884 ], [ -0.1230717756020082, -1.5543680405992988, -0.7778391374343823 ], [ -1.9015275686550759, 0.10140560185410509, -0.3228618300245185 ], [ 1.7696196307325076, 0.668715134732063, 0.7456534485776453 ], [ -0.6741492645159837, 0.43451795815450706, 0.23534455716054586 ], [ 0.20882203197455063, 0.29454662873561493, -0.49239863687155216 ], [ 0.08096121642027179, -0.07401723190244038, 0.14761470547122116 ], [ -0.4313093240121952, -0.3983811005066718, 0.027539705095111992 ], [ 0.8522730937685239, -1.2908310780460617, 0.1800655779279437 ], [ 1.7264649979005662, -1.2542372839100602, 1.4725509552943732 ], [ -0.897217163113147, 0.3854152319780755, -0.24511778380969548 ], [ -0.8768793756243922, -0.703516869829961, 0.8034510806563392 ], [ 0.31978787027591665, 0.1509032495057916, -2.0685173376749835 ], [ -0.8962270826333868, -1.123405044208958, -0.06162770190179417 ], [ 1.4551104413316973, -0.1395372243285143, 1.717819045806174 ], [ -0.04520236238761864, 2.707574795212612, -0.47480462803861123 ], [ -0.30097377005711995, -1.6648341592526796, -0.7050339750753315 ], [ -0.18626239981095044, 0.33122485790577877, 0.04972663011644041 ], [ 0.5464343847881077, 0.12379960353960687, -0.32183174317656194 ], [ -0.1640220986839821, 0.8600735128137471, -0.04350414862195552 ], [ 0.3513502722574498, 0.7253708369668785, -0.03909192957732392 ], [ -0.026022599849741545, 0.24178758790078184, -0.0873737538747231 ], [ 0.04153967139289789, 0.022368959138828713, 0.2142830554995597 ], [ 0.19886039487158147, 0.06108144528309199, 0.2769141561964904 ], [ -0.03535976736996392, 0.052231604692686076, 0.28267599881397876 ], [ -1.33515294037889, 2.5981875629488567, 0.5201076748335931 ], [ -0.3636206573286474, -1.747282501853208, -0.856042896928994 ], [ 0.47743831204878434, -0.20535171093281537, 0.21102721589965878 ], [ -0.22320185308193394, -0.10888648417442821, -0.15675040133258306 ], [ 0.36630056977713493, 0.3789677275180027, -0.26675809225785213 ], [ 0.8424248937455562, 1.4016808567420043, -0.30562355905170957 ], [ 0.23526176763253015, -1.67011294297192, 0.6783624287389081 ], [ -0.4017461605770728, 1.8478170653128674, -2.6782355234576016 ], [ 0.6909553844369642, 0.1489470512295355, 2.221526063717795 ], [ -0.14136219348955545, 0.5193557813685961, 1.8928539000665219 ], [ -1.1717871415371834, -0.5528414200813803, -0.4648988353005023 ], [ 0.290426332765856, 0.9451353819741494, 0.4547245165280469 ], [ -0.14382155669229185, -0.6139814350988884, 0.4784067438382994 ], [ 0.13672196899944467, 0.2593662215356626, -0.4583543488218968 ], [ -0.3378990822596536, -0.33024264500228356, -0.6442797284051363 ], [ 0.7344844213393916, 3.061226822037166, -2.301781306578982 ], [ 0.10535409669771476, -0.1053003092155381, 0.7608120568911139 ], [ -0.015682650599187695, 0.04564119830816881, 1.0125117624442566 ], [ -0.09754961530919122, -1.4251891746213567, -1.156650644712564 ], [ 1.0143547807508466, 2.076395558307715, -2.9959953588295365 ], [ -0.7555343530352824, -2.579599308448721, 1.310180996203941 ], [ -0.3841186759784561, 0.7909831320033799, 1.1764513287105585 ], [ -0.8275974435441503, -0.5706841060307707, 1.1835936481411578 ], [ 0.4254032939185852, -1.5079885756739118, 1.3983366740308418 ], [ -0.7176986131349117, 0.02628984033241077, -0.44122236726176395 ], [ 0.5806410637256346, -0.9562053188891196, 1.9815726495280637 ], [ -0.2005072379922212, -2.7471050979118825, -1.7524170466742597 ], [ -0.2497044779279651, -0.40702077910887885, 2.8121678453173877 ], [ 0.3252243654749235, 1.9895638444421928, -2.0215976839348118 ], [ -0.19362007485852475, 3.5330797720027163, -2.835604892211753 ], [ 0.1292014402653948, -2.640544536676091, 3.1479298264687605 ], [ 0.29965057742674767, 0.4546197697773836, -0.5381557919410099 ], [ 0.10531990102309956, -1.3737578001367328, 0.5024147299435701 ], [ 0.2786289792898237, 1.7663572091080193, -0.39684779731016784 ], [ -0.7915589563106591, -2.469745472348187, -0.9948193317749047 ], [ -0.1297791671891563, -0.03732429602108865, 0.012062228543615315 ], [ 0.0034134996576002863, -0.009700670112484993, 0.34144545653861563 ], [ 0.6179416541737947, 0.03874462493619482, -0.005434284050121994 ], [ -0.01669638522980943, 0.00959669469282804, -0.6250627362906856 ], [ -0.056093401931181175, -0.1444732285485295, -0.42914543200696076 ], [ 0.1997783816132807, 0.46558156608526263, -0.34448115826930215 ], [ -0.012635430325472903, 0.07582497467100623, 0.8045173686395274 ], [ -0.4614428610154853, -0.8531252088422802, 0.17484448976797884 ], [ 0.26381057937222574, 0.19646962870634374, -0.5447489751171501 ], [ -0.1570457182638837, 0.21261271249425961, 0.2021650854352183 ], [ 0.13711689047469955, -0.11982406068870761, 0.13963307506157094 ], [ -0.23242368090567234, 0.5598117841196292, -0.16114138306350628 ], [ 0.2577691035538993, -0.5887623564695027, -0.18577018778476034 ], [ 0.10413441668839564, 0.5651145819442008, -0.7808035681800813 ], [ -0.3281506410468415, -0.9499141375130018, 0.12582563298297184 ], [ -0.17809991799134298, 0.6932180582330796, 0.3089811115003154 ], [ -0.24801721706259225, 0.2676028539760145, 0.024670405173530266 ], [ 0.5172083444248304, 0.6518604723797491, -0.5619739791966496 ], [ -0.33737329162365337, -0.08526174673518287, -0.084832166786709 ], [ -0.38994042530410483, -0.27089674590556234, 0.14759855894215476 ], [ -0.0934097275318708, -0.7245599109688617, -0.10614712781638413 ], [ -0.15969266916736619, 0.12726838191932943, 0.2964451314525955 ], [ 0.2546673758890687, 0.09695610181083289, 0.151095002393972 ], [ 0.1653211743648889, 0.5882807888112003, -0.10201191944716893 ], [ 0.7774318232409585, 0.3766830964992397, 0.13245198339238534 ] ]

null

4.534401

1.335857

null

CO_8046486858419195498601108

8046486858419195498601108570922557505011174874817109901900518962046926445301922790834762959770522163646645263766418032639878394780981662083181036105293591

12835228523793549556076511534062342806752442072596978998429299183680265659571295153927890703227225799086139921294144091447014157894676383071282317005676210

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 3.79783, 9.03934, -0.61055 ], [ 4.99353, 8.24842, -0.16439 ], [ 5.52951, 8.70831, 0.88242 ], [ 3.54974, 9.767, 0.16215 ], [ 4.05851, 9.69986, -1.43751 ], [ 2.94004, 8.36824, -0.6544 ], [ 5.39481, 7.08408, -0.77828 ], [ 6.43473, 6.19946, -0.26155 ], [ 7.01642, 5.42739, -1.49445 ], [ 7.21183, 5.97477, -2.5614 ], [ 5.86062, 5.21917, 0.84725 ], [ 4.64343, 4.28861, 0.49596 ], [ 4.7394, 2.99032, 0.13814 ], [ 3.28267, 4.56173, 0.47064 ], [ 3.58795, 2.46099, -0.22297 ], [ 2.6492, 3.39924, -0.09357 ], [ 4.94991, 6.84982, -1.65422 ], [ 7.28227, 6.72535, 0.17802 ], [ 5.61043, 5.90637, 1.65549 ], [ 6.71672, 4.83583, 1.40244 ], [ 5.53546, 2.3794, 0.25283 ], [ 2.75052, 5.49269, 0.5992 ], [ 3.54901, 1.41898, -0.5042 ], [ 7.31245, 4.15344, -1.18262 ], [ 7.73332, 3.20836, -2.15736 ], [ 7.74048, 1.80592, -1.50381 ], [ 7.07233, 1.52673, -0.54397 ], [ 7.3244, 3.79161, -0.23973 ], [ 8.71966, 3.56616, -2.45268 ], [ 7.15934, 3.24229, -3.08337 ], [ 8.4329, 0.88874, -2.26264 ], [ 8.79501, -0.31762, -1.58987 ], [ 10.39899, -0.3948, -1.53714 ], [ 11.0898, 0.55707, -1.82358 ], [ 8.31883, -1.66141, -2.27985 ], [ 6.85859, -1.93612, -2.11697 ], [ 6.19578, -1.53799, -0.94652 ], [ 5.88905, -2.6061, -2.86038 ], [ 4.87774, -1.77146, -1.20725 ], [ 4.63364, -2.46809, -2.24949 ], [ 9.18209, 1.21254, -2.8576 ], [ 8.76021, -0.26602, -0.50165 ], [ 8.76131, -2.5875, -1.91285 ], [ 8.57431, -1.72614, -3.33751 ], [ 6.57712, -0.74094, -0.45725 ], [ 6.08149, -3.11483, -3.79342 ], [ 4.08971, -1.29739, -0.64097 ], [ 10.30848, -2.12479, -0.57418 ], [ 10.94034, -1.55032, -1.11348 ], [ 12.39383, -1.8396, -1.18318 ], [ 12.99255, -0.95848, -0.95238 ], [ 12.44562, -2.69043, -0.50383 ], [ 12.70713, -2.21444, -2.15757 ], [ 7.53367, 5.31402, -5.88413 ], [ 6.09906, 4.7653, -5.96371 ], [ 5.51269, 4.33588, -6.97107 ], [ 8.02645, 5.31781, -4.91189 ], [ 8.10806, 4.5724, -6.43927 ], [ 7.56835, 6.27729, -6.39305 ], [ 5.38948, 4.87614, -4.8067 ], [ 3.90609, 4.86203, -4.7401 ], [ 3.47446, 6.28678, -4.44184 ], [ 4.14707, 6.88123, -3.58764 ], [ 3.41662, 3.90202, -3.62385 ], [ 3.35609, 2.40326, -3.78114 ], [ 2.53331, 1.76295, -4.68012 ], [ 4.0538, 1.45441, -3.13379 ], [ 2.67742, 0.43623, -4.47795 ], [ 3.59852, 0.24856, -3.52059 ], [ 5.8692, 5.27465, -4.01225 ], [ 3.44421, 4.47584, -5.64874 ], [ 2.36174, 4.06666, -3.40424 ], [ 3.90195, 4.01086, -2.65395 ], [ 4.82352, 1.4932, -2.3772 ], [ 2.19314, -0.34111, -5.05032 ], [ 3.91095, -0.67279, -3.24931 ], [ 1.99272, 6.26968, -5.83062 ], [ 2.39236, 6.73334, -5.02725 ], [ 1.85224, 8.08682, -4.55619 ], [ 1.38252, 7.99028, -3.57735 ], [ 2.6478, 8.83183, -4.54404 ], [ 1.00083, 8.29446, -5.20433 ], [ -0.86215, 5.26702, -3.37457 ], [ -1.13091, 6.47599, -2.70959 ], [ -0.98272, 6.47026, -1.30187 ], [ -0.60469, 5.36733, -0.62631 ], [ -0.32615, 4.17902, -1.31791 ], [ -0.30833, 4.18956, -2.67177 ], [ -1.2194, 4.0073, -5.37539 ], [ -1.04817, 5.26969, -4.8677 ], [ -1.11071, 6.30028, -5.50265 ], [ -1.2026, 3.3037, -4.65098 ], [ -2.13092, 2.44729, -6.97721 ], [ -2.38436, 2.09344, -8.29441 ], [ -1.90488, 2.83758, -9.37285 ], [ -1.15774, 3.99166, -9.09636 ], [ -0.98364, 4.36711, -7.75551 ], [ -1.4847, 3.69636, -6.7143 ], [ -0.60564, 4.8181, -10.26673 ], [ -1.10621, 0.74466, -5.99039 ], [ -2.27808, 1.6057, -5.97784 ], [ -0.44956, 5.63235, 0.90479 ], [ -1.64004, 5.16851, 1.61008 ], [ -2.76959, 6.08856, 1.77263 ], [ -4.00146, 5.12303, 1.88991 ], [ -3.84548, 4.00355, 3.0448 ], [ -4.93833, 3.36321, 3.62195 ], [ -4.76974, 2.4134, 4.5034 ], [ -3.49051, 1.93562, 4.815 ], [ -2.40371, 2.60683, 4.26946 ], [ -2.56876, 3.657, 3.39927 ], [ -1.3688, 4.50678, 2.89694 ], [ -1.42909, 7.34857, -3.27182 ], [ -1.14566, 7.42061, -0.81536 ], [ -0.19193, 3.2643, -0.75963 ], [ 0.00177, 3.24942, -3.10347 ], [ -2.90047, 1.14986, -8.39286 ], [ -2.1076, 2.41042, -10.34385 ], [ -0.40466, 5.27705, -7.69905 ], [ 0.02734, 4.40663, -11.05294 ], [ -1.50545, 5.27494, -10.67872 ], [ 0.01927, 5.62451, -9.88296 ], [ -1.27241, -0.04099, -6.72744 ], [ -0.14457, 1.22531, -6.17022 ], [ -1.1043, 0.38532, -4.96132 ], [ -0.37789, 6.69344, 1.14369 ], [ 0.5116, 5.29532, 1.29296 ], [ -2.85738, 6.56607, 0.79673 ], [ -2.63821, 6.75755, 2.6231 ], [ -4.28582, 4.50509, 1.03821 ], [ -4.85247, 5.74443, 2.16875 ], [ -5.89388, 3.79313, 3.36024 ], [ -5.63079, 2.13707, 5.09386 ], [ -3.31951, 1.04858, 5.40688 ], [ -1.41475, 2.22402, 4.47395 ], [ -0.99345, 5.08286, 3.74272 ], [ -0.68542, 3.69073, 2.66213 ] ]

[ false, false, false ]

C51H64N14O8

A64B51C14D8

[ "C", "H", "N", "O" ]

[ 0.3722627737226277, 0.46715328467153283, 0.10218978102189781, 0.058394160583941604 ]

[ 6, 6, 8, 1, 1, 1, 7, 6, 6, 8, 6, 6, 7, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 7, 6, 6, 8, 1, 1, 1, 7, 6, 6, 8, 6, 6, 7, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 7, 6, 1, 1, 1, 6, 6, 8, 1, 1, 1, 7, 6, 6, 8, 6, 6, 7, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 7, 6, 1, 1, 1, 6, 6, 6, 6, 6, 6, 7, 6, 8, 1, 6, 6, 6, 6, 6, 6, 6, 6, 8, 6, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

137

4

0

[ 0, 0, 0 ]

[ "OMol25_train_data0008_945457" ]

null

data/MD/3156/MD_4557517951355777093243156.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C51H64N14O8", "data_id": "biomolecules", "homo_energy": [-8.016501534164615], "homo_lumo_gap": [7.842920102715175], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [265.999982092045, 265.999982092045, 531.99996418409], "lowdin_charges": [-0.006252, -0.475062, -0.010182, 0.078521, 0.088457, 0.07706, 0.119707, -0.174222, -0.417908, 0.080148, -0.058105, -0.213799, 0.059222, -0.050107, -0.220401, 0.069858, 0.098737, 0.154421, 0.110374, 0.107536, 0.110039, 0.090434, 0.110967, 0.073819, -0.06398, -0.40323, 0.053011, 0.118382, 0.13857, 0.132279, 0.132881, -0.20291, -0.456562, 0.075867, -0.062977, -0.242061, 0.123488, -0.081813, -0.257491, 0.043764, 0.144033, 0.152441, 0.111354, 0.133355, 0.113925, 0.10289, 0.121353, 0.130306, 0.005906, -0.03149, 0.086986, 0.085261, 0.084424, 0.009322, -0.494804, 0.01366, 0.055178, 0.075076, 0.089141, 0.108901, -0.169504, -0.474517, 0.032187, -0.058676, -0.291967, 0.104362, -0.108867, -0.163168, 0.063962, 0.081811, 0.14405, 0.103594, 0.104759, 0.0991, 0.116284, 0.100526, 0.141984, 0.084942, -0.006928, 0.0705, 0.082299, 0.075387, -0.122561, 0.011091, -0.058079, -0.175134, -0.028999, -0.050157, 0.167122, -0.42259, 0.063845, 0.123013, -0.309921, -0.014335, -0.037913, -0.240793, 0.008473, -0.153026, -0.047182, -0.035437, -0.083615, -0.129321, -0.170967, -0.149343, -0.073404, -0.137616, -0.085465, -0.121347, -0.06502, -0.054745, -0.173073, -0.117487, 0.113896, 0.108026, 0.11257, 0.107641, 0.117805, 0.107829, 0.112338, 0.075651, 0.07926, 0.065134, 0.09302, 0.090668, 0.092923, 0.112205, 0.100199, 0.107721, 0.123307, 0.114116, 0.095576, 0.11659, 0.106877, 0.097861, 0.109383, 0.124848, 0.118727], "mulliken_charges": [-0.759876, 0.768185, -0.724173, 0.361783, 0.256073, 0.065431, 0.408221, 0.395602, -0.521192, -0.60242, -1.931013, 0.144595, 0.252601, -0.343412, -1.024397, -0.074365, -0.140477, 0.49917, 0.645844, 0.681929, 0.368811, 0.517889, 0.600626, 0.027641, -0.493189, 0.116212, -0.923308, 0.412202, 0.481635, 0.425099, -0.077081, 0.037969, 0.117722, -0.663909, -0.987643, 0.860418, -0.051081, -1.107964, -0.414423, -0.640824, 0.435902, 0.453762, 0.354162, 0.473302, 0.320587, 0.406313, 0.579274, 0.312697, -0.179649, -0.9149, 0.303475, 0.333936, 0.28746, -1.102623, 0.78276, -0.70079, 0.18433, 0.424687, 0.258345, 0.147032, 0.282441, -0.277692, -0.845378, 2.068281, -0.734628, -0.559368, 0.054437, -0.792037, 0.156443, -0.046484, 0.710228, -0.808762, -1.020054, 0.837245, 0.47801, 0.183007, 0.215299, -0.017136, -0.812067, 0.148108, 0.343781, 0.347777, 1.513974, -1.242244, -0.051202, 0.725517, -0.747527, -0.551477, 0.234703, -0.059432, -0.700039, 0.320433, 0.442032, -0.646108, -0.541521, 0.366275, 0.256234, -0.327476, -1.515597, -0.82508, -0.561709, -2.211361, 0.588075, -0.874252, -1.00409, 0.607328, -0.769015, -0.388518, -0.706377, -0.60796, 0.552291, -0.964071, 0.513311, 0.497625, 0.248677, 0.063869, 0.477352, 0.396785, 0.233871, 0.361913, 0.314933, 0.345738, 0.442133, 0.312432, 0.287436, 0.549638, 0.649228, 0.383239, 0.419335, 0.341787, 0.504059, 0.393394, 0.352889, 0.394537, 0.399176, 0.330817, 0.437601], "n_basis": 3301, "n_scf_steps": 14, "nl_energy": 53.03020739528069, "num_atoms": 137, "num_ecp_electrons": 0, "num_electrons": 532, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "pdb_fragments_400K/6xzs_ABS02_state0_1_1_106819839_ligstate0_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "4557517951355777093243156987320032283636524525761248585601624407246864231508568494643984124173782452867822447610099807643314511258809134869973908527250952", "id": "MD_4557517951355777093243156"}

PO_1000807265804063065315804

10008072658040630653158043333655018724941069901167395470936706473349082944461909672818489631468856615056134438166537897590533248278132444689500635286026665

2025-06-19T04:11:11

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-27,492.061632

[ [ -0.09895467187037152, 0.16735805386440994, 0.3149852548979341 ], [ -0.030467626173176873, 0.15425586543595673, -0.07639488544057002 ], [ 0.4493178461279525, -0.8225813751656751, -0.9641795959431759 ], [ 0.023212898103917683, -0.09926335853911568, -0.14668242339487075 ], [ 0.021510004930149325, 0.016159487427317723, 0.03987786445073482 ], [ -0.023079046463281162, -0.06314573274437224, 0.02043852331818498 ], [ -0.03525250093801318, 0.05884952188309676, 0.4198314558389961 ], [ -0.35051296673901555, 0.6255526857459237, 0.26206418312969887 ], [ 0.026247211438792765, -0.045105020414616365, 0.13125158665822514 ], [ -0.2018945025181882, -0.17376987140992198, 0.11024536371936125 ], [ -0.17333556063127578, -0.045905610577148065, -0.06364540097029044 ], [ -0.08453669558920711, 0.00985123392492592, 0.032731894053372006 ], [ 0.13535702165059493, -0.05122121249642523, -0.08950252460813482 ], [ 0.16508329588252835, 0.18297755816521052, -0.04698727375839632 ], [ 0.08159036541112383, -0.10832649786381289, -0.05736224143663879 ], [ 0.12500257137712156, 0.18208831635901485, 0.10528364846580078 ], [ -0.10076503716435899, -0.06074632767186331, -0.06776101753194415 ], [ 0.036281045123956975, 0.032856284033663884, 0.03725168806235689 ], [ 0.035196399462817475, 0.04011589719929666, 0.03855379764522204 ] ]

null

1.344682

0.271715

null

CO_7053299477462296023404485

7053299477462296023404485397754085980540359843311397691474238741137847905999497387752299997193902270962431756698053914325700764148045965967789308299744157

5944551218213416896300837375952539269893480135176199604747397891526718261895854172580831345973658578862652484365567227050937292584747668632936974960229554

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 1.152301, 2.101354, -0.17394 ], [ 2.279453, 1.351575, -0.155672 ], [ 0.120323, 1.959207, 0.720225 ], [ 1.007676, 2.89433, -0.897351 ], [ 3.06999, 1.550291, -0.86447 ], [ 2.456581, 0.609335, 0.610362 ], [ 0.228705, 1.158193, 1.327935 ], [ -0.792686, 1.975065, 0.28588 ], [ -0.215427, -0.61851, 0.035458 ], [ -0.009342, -0.230881, -2.370579 ], [ -1.301081, -0.031316, -1.202478 ], [ 0.254629, -1.421361, 1.11475 ], [ -1.374414, -1.924528, 1.706524 ], [ 0.880301, 0.279659, -1.953515 ], [ 0.191584, -1.274531, -2.576591 ], [ -0.294353, 0.306704, -3.281807 ], [ -1.867059, -2.522889, 0.949376 ], [ -1.179301, -2.565777, 2.566666 ], [ -1.986962, -1.083078, 2.014279 ] ]

[ false, false, false ]

C4H12NS2

A12B4C2D

[ "C", "H", "N", "S" ]

[ 0.21052631578947367, 0.631578947368421, 0.05263157894736842, 0.10526315789473684 ]

[ 6, 6, 7, 1, 1, 1, 1, 1, 1, 6, 16, 16, 6, 1, 1, 1, 1, 1, 1 ]

19

4

0

[ 0, 0, 0 ]

[ "OMol25_train_data0036_910153" ]

null

data/MD/6249/MD_1302892969274709229826249.json

null

{"basis_set": "def2-TZVPD", "charge": 1, "composition": "C4H12N1S2", "data_id": "biomolecules", "homo_energy": [-12.902251472067704], "homo_lumo_gap": [4.627323404829674], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [37.000004033438, 37.000004033438, 74.000008066876], "lowdin_charges": [-0.254535, 0.062848, 0.097815, 0.13063, 0.078184, 0.061268, 0.044171, 0.05691, -0.291693, -0.438675, 0.837906, 0.746411, -0.425882, 0.033451, 0.052803, 0.073708, 0.040003, 0.050661, 0.044016], "mulliken_charges": [-0.041895, -0.640023, -0.349816, 0.368966, 0.32336, 0.225894, 0.26615, 0.336408, -0.148234, -0.461976, 0.04265, 0.063729, -0.781629, 0.088139, 0.334641, 0.372826, 0.347199, 0.367428, 0.286182], "n_basis": 385, "n_scf_steps": 29, "nbo_charges": [0.01671, -0.38007, -0.67775, 0.22402, 0.23671, 0.21656, 0.395, 0.40799, 0.01268, -0.82255, 0.3612, 0.18219, -0.75346, 0.27913, 0.25361, 0.29664, 0.24648, 0.27094, 0.23396], "nl_energy": 7.933568234861561, "num_atoms": 19, "num_ecp_electrons": 0, "num_electrons": 74, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/solvated_protein/outputs_240923/spf_2086618_1_1/step2/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "13028929692747092298262498487976163719574266925226240784458189954881860200779794750182798918662409792260046235526159788150006416158792627103967502328115525", "id": "MD_1302892969274709229826249"}

PO_1000829702104835082097429

1000829702104835082097429363561828966915109351408629541696452629367461890162750988405490388065432311983961061391158173467164823033982646624473372934209345

2025-06-19T04:13:57

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-9,561.651695

[ [ -0.670957136857208, -0.8824753820755138, -1.9849648604498884 ], [ 1.9099351794685036, -1.3331386351668215, 0.7688852185801852 ], [ -1.2062234714263367, 1.5648850874489124, 1.5443447484378883 ], [ -0.24022754522939077, 0.9221991860132455, -4.075390004166033 ], [ -2.0255619653530177, -2.439245450272743, 0.9948363524791116 ], [ 1.3459552254346543, 0.31463594479618845, -1.0788315222797888 ], [ 0.4048018140697905, 0.22906916235902486, 0.27008623128408216 ], [ -0.07051436069223684, 0.4820370389307531, 0.5811975533356879 ], [ -0.30423747723328565, 1.577422044515907, 1.3808275116086004 ], [ -1.1139103194751703, -0.19715030260842042, -1.1144021715468908 ], [ 0.7619494101710211, -1.0175053593794132, -0.5627960637832251 ], [ -0.9698444051200644, -1.0038016356101356, -0.8450403743439794 ], [ 1.516787456995831, 0.2732472485922682, 0.7211854406601831 ], [ 0.008188449963488139, -0.9570658157598118, 2.3805733345211086 ], [ 0.37451714761132154, 0.26263625362608045, -0.08442264144440041 ], [ 0.3421470592219981, 1.281263025444603, -1.1786766700859663 ], [ 1.2013330271577636, -0.5589299985131616, 1.4201617419660546 ], [ -1.2641380887076616, 1.4819175876590385, 0.8624261752272707 ] ]

null

4.185327

1.949976

null

CO_6875244756118377758645461

6875244756118377758645461630602432238503325759546291944157220580863909288863441150844615288701890563457267678829256037819509712999476691932900119368175255

12570812907553436212001481265311902942644780828726328658416695027815683799156033624545673566420109268314017190945049377905263487503837665217357479731272047

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 3.26438, -1.113993, -0.43229 ], [ 2.256987, -0.244816, -0.484107 ], [ -1.96305, -1.31865, -0.156095 ], [ -1.491948, 0.045583, -0.504906 ], [ -0.778089, 0.864796, 0.229842 ], [ -0.270264, 2.088428, -0.277561 ], [ 2.03995, 0.797937, 0.362214 ], [ 4.143314, -1.167493, 0.180255 ], [ 3.272528, -1.9381, -1.243285 ], [ 1.469633, -0.316625, -1.164303 ], [ -1.496714, -2.007101, -0.802707 ], [ -1.591458, -1.378019, 0.903464 ], [ -3.085657, -1.446593, -0.333566 ], [ -1.617536, 0.420798, -1.639328 ], [ -0.621607, 0.657211, 1.283003 ], [ -0.072398, 2.526096, 0.635809 ], [ -0.929761, 2.592007, -0.954786 ], [ 0.644936, 1.779751, -0.758049 ] ]

[ false, false, false ]

C5H11FN

C5FH11N

A11B5CD

[ "C", "F", "H", "N" ]

[ 0.2777777777777778, 0.05555555555555555, 0.6111111111111112, 0.05555555555555555 ]

[ 6, 6, 6, 6, 6, 7, 9, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

18

4

0

[ 0, 0, 0 ]

[ "OMol25_train_data0005_927528" ]

null

data/MD/6264/MD_2944429522833083047476264.json

null

{"basis_set": "def2-TZVPD", "charge": 1, "composition": "C5F1H11N1", "data_id": "reactivity", "homo_energy": [-13.733178355707784, -13.733178355707784], "homo_lumo_gap": [10.235018625345253, 10.235018625345253], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [27.999996940338, 27.999996940959, 55.999993881297], "lowdin_charges": [0.067463, -0.217328, -0.060779, -0.152307, -0.209253, 0.17319, -0.030064, 0.065205, 0.108834, 0.073549, 0.066052, 0.105239, 0.122865, 0.17026, 0.142746, 0.181039, 0.216171, 0.177118], "lowdin_spins": [-2.3e-05, 2.2e-05, 4e-06, 3.4e-05, -3.4e-05, -4e-06, -0.0, -1e-06, 0.0, 1e-06, 2e-06, -0.0, 2e-06, 0.0, -1e-06, -0.0, -1e-06, -2e-06], "mulliken_charges": [-0.714527, 0.24674, -0.976484, 0.080764, -0.471615, -0.140596, -0.281998, 0.315805, 0.200242, 0.241922, 0.295085, 0.297533, 0.319316, 0.159795, 0.260064, 0.389001, 0.398339, 0.380614], "mulliken_spins": [-3.9e-05, 4.5e-05, -2e-06, 9.2e-05, -9.2e-05, 3e-06, -3e-06, 1e-06, 3e-06, -7e-06, 4e-06, 6e-06, 8e-06, -6e-06, -1e-05, 1e-06, -1e-06, -4e-06], "n_basis": 361, "n_scf_steps": 16, "nbo_charges": [-0.43293, 0.18312, -0.65113, -0.08026, -0.1476, -0.71232, -0.36944, 0.24121, 0.23992, 0.1509, 0.24689, 0.22843, 0.26121, 0.19276, 0.23643, 0.46951, 0.46834, 0.47496], "nbo_spins": [-4e-05, 4e-05, 0.0, 6e-05, -6e-05, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nl_energy": 6.0035665928630255, "num_atoms": 18, "num_ecp_electrons": 0, "num_electrons": 56, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "ani1xbb/aniBB_018_543661_1_1/orca.tar.zst", "spin": 1, "unrestricted": true, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "2944429522833083047476264219418809341199326942112171065496352505975266570122134787240149922964701020344955832049812608214810954805308211179735452129040614", "id": "MD_2944429522833083047476264"}

PO_1000817855288835097404711

10008178552888350974047117816752986629551782574092960486627366197557903731561399475381140522947854715751415911114751747537240166166011946638761743720192675

2025-06-19T04:13:43

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-65,646.741721

[ [ 2.1916095792596937, 0.9615892607355601, 0.03789317834931064 ], [ -4.220491867484744, -1.0888711152364672, 1.4120459513833654 ], [ -1.4159673467976184, 1.9218414963047006, -1.4590131191135294 ], [ -0.5443945228086954, -0.8042035911861413, 0.7033974677901769 ], [ 0.2768622713307961, -0.29093217163982504, 0.3539509433005509 ], [ 0.2561672547419638, -0.17736833624284673, -0.9396660280742717 ], [ 1.9009744214793833, -1.0392561738497474, -0.023687215250760275 ], [ 1.4271704668663532, -0.027342244357484547, 0.4569275921484044 ], [ -0.9688889831135233, 1.0640924151896443, -2.659409544741307 ], [ 0.4766017778613564, -0.8555866803497674, 1.6736363830089598 ], [ -0.05677669835867948, 0.7848706937324686, -1.2778555421688522 ], [ 0.5238563949465562, 0.6030227755371018, 0.09778790516808851 ], [ 0.8453906100429326, 0.4894948327429526, 0.09437790221105037 ], [ -0.08237203225296623, 0.015078749843277091, 0.18541743240451966 ], [ -0.3554131812003358, -0.79494664209058, 0.6536593705527753 ], [ -0.26855441932752383, -0.08931519401772418, -0.4346903763454615 ], [ -0.19363401023870627, 0.19440343862858114, 0.24467524550031486 ], [ -0.4350190147762367, 0.025620736395429437, -0.32153647766732846 ], [ -0.16963723414406132, -0.5476277366990765, -0.43820080659952726 ], [ -0.16527520303691, -0.30424344219306815, 1.6782039995403388 ], [ 0.4374513299716835, -0.09371450612351609, 0.372321425346558 ], [ 0.17367006117769934, -0.08024372431815831, -0.4379071865964406 ], [ 0.23768636951791342, 0.26031722124443396, -0.0074122338607573324 ], [ -0.3739528418470706, 0.007635971274668013, -0.20680232744543783 ], [ 3.091250778615486, -4.379505611100314, -2.8346597546186296 ], [ -1.424846652232467, 1.9876711524187936, 3.5563646095784938 ], [ -0.3044706248854739, -0.021578036324910028, 0.256521398518016 ], [ 0.10828572016461012, -0.12904820250546514, 0.8649810292085942 ], [ -0.028121957160777505, 0.1912793423645661, -0.673680552374454 ], [ -1.335940057959844, 2.8693521664018937, -1.8958864650511158 ], [ 0.12045403243263311, -0.540782019751455, 0.7750313383050407 ], [ -0.4058968469884823, 2.2101524794966556, 1.3883754997264766 ], [ -0.13354938172616326, -0.9060820189471432, -1.5073599409037308 ], [ -1.6856622047290752, 0.9023283623157395, -1.3707447241155661 ], [ 1.4898848198899033, 0.3433143915670191, 1.4293520480626665 ], [ -0.9648931799681905, -0.29927535060318844, -3.18677935242182 ], [ -1.3811619093108898, 0.893020711062027, -0.75503458196523 ], [ 2.0437327755125128, -2.0508860992654694, 0.7367268348410733 ], [ 1.1870251455222398, -0.19110779834875224, 1.6629218754217188 ], [ -1.0083907465655586, 0.4202714230450223, 0.25352889132368545 ], [ -0.5713152604822392, 0.27826604234029917, 0.7650007442101032 ], [ 0.11337089980125485, -0.39995003919566946, 0.8115636830708689 ], [ -0.44612391869682855, -0.03925241784871331, -0.537680137820423 ], [ 0.49006366364910753, 0.29516775588400085, 0.601788491660729 ], [ 0.8749633894046009, -0.5228926425651463, 0.1279945643507812 ], [ -0.26335312866338884, -0.13568936247020072, 0.13207367124480066 ], [ 0.2994549678835355, -0.23429091900586188, -0.5208535004946733 ], [ 0.09205383046682901, 0.5454838993000072, 0.6762664138622331 ], [ -0.43319255437525, 0.032329979176992804, -0.701513517518183 ], [ 0.6453636541573364, -0.23615949407979578, -0.30239209351160956 ], [ 0.057190594576690755, 0.11655798809745574, 0.1070731364005495 ], [ 0.7004361223685033, -0.7907129604628864, 1.064886063373119 ], [ -0.7262573534035186, -0.4183199041768714, -1.0658610257651542 ], [ 0.101535134041106, 0.2729864358679853, 0.3428951474540305 ], [ 0.02023782299033083, 0.5235014798394977, 0.03376306076473742 ], [ 0.2677171652311567, -0.57968075662272, -0.20700966121994666 ], [ 0.13203227648079283, 1.33106570879827, 0.366119924055446 ], [ -0.8927593841170731, -1.6565412196488636, 0.4604822968022351 ], [ 0.36375281204106996, 1.719349983587592, -1.8018096904649474 ], [ 0.18891855526444212, 0.3036396957033588, 0.4301034765389235 ], [ -0.40825799404307583, -0.26665262559824954, 0.6666270388537198 ], [ -0.28921796561129676, 0.024750777864392687, -1.9242053173067826 ], [ 0.675673620272814, -0.4479915681735548, 0.47118400029477053 ], [ -0.49603335426177564, 0.26954588820309544, -0.05611021694711976 ], [ 0.0184710636092361, -0.6810735029600524, -0.3953534720405185 ], [ -0.37500308614532657, -1.020790046758952, -0.6564071087077552 ], [ -0.5769279276830982, 0.08158064664044372, 0.06369245216167824 ], [ -0.8660288052476298, 2.6734111051231726, -0.7216807894324657 ], [ 0.2938530478946985, -0.6150240175091478, 0.5638795781588887 ], [ 1.3242798471367419, -2.3904253397770407, 0.6826346769169195 ], [ -1.0231322704928563, 1.1943826663036132, -0.02317232609298329 ], [ 0.10841550946194652, 0.23731073131781746, 0.6603766351768048 ], [ -0.8064832856864635, -0.8728667060410537, -0.6311917324672001 ], [ -3.949082289304089, 2.5641371556732175, -1.5263227537405533 ], [ 3.683611291385511, -3.0637783850061955, 2.7731467753485144 ], [ 0.9439520059441961, 0.6850994908587674, -0.04357644804828474 ], [ -0.4627245046156484, 1.1059731177314864, -0.6270208886054911 ], [ 0.9505669406547156, 1.4776907451662677, 2.1238230563824727 ], [ 0.9711338648744254, -0.6377914976679278, -0.3025298018072779 ], [ -0.9068504188956763, -1.958903179829158, -0.4900232973264415 ], [ 0.22299801600798724, 0.49164468652387144, -1.4510914982561738 ], [ 0.3882225168867461, -0.3644152825313966, 0.20751102637407887 ], [ -0.06435086030870474, -0.11742187882457582, 0.2588338488750749 ], [ 0.1321300812523989, 0.5786511325733672, -0.11693979694560257 ], [ 0.03828928253210861, 0.27833880456523213, 0.6251631635877133 ], [ -0.08311513254449077, 0.5736439087904316, 0.5904957429290556 ], [ -0.1307240476719439, -0.04480471554280796, -0.14755824404155585 ], [ 0.6503319000134175, -0.22999897617615495, 0.0066899595064044415 ], [ -0.6968838345518258, 0.1426902197942342, 0.23516416854919245 ], [ 1.042470875795976, 0.08824618066498019, -0.21444925162039613 ], [ 0.03835895943301621, -0.7384137871740435, 0.6005775534028153 ], [ 0.6727515613103975, -0.8174415338717133, -0.9021354781420831 ], [ 0.18238949540596378, -0.4333336565273462, 0.7312847860588205 ], [ -0.8406368970507532, -0.31257998770977685, -0.5824278262908276 ], [ 0.7540255781647806, 0.19969764896794867, 0.4120257917429295 ], [ 0.46476765760735445, 0.20152050982423914, -0.440575117703296 ], [ -0.2861678657018249, 0.02627137981032529, 0.20361235951347983 ], [ -0.4212343012512916, -0.027470645259009475, 0.3442394745539769 ], [ -0.05439451967864588, -0.0829160777227835, 0.06164518540460491 ], [ 0.1254724148041273, -0.11294430233267223, -0.17256278980704004 ], [ -0.10828618296321393, -0.002062899065468812, -0.08722802373658868 ], [ -0.07004395162249312, 0.3948429023363771, 0.2476068689672102 ], [ -0.5468806254863189, -0.8055477640198864, -0.2720657237567302 ], [ 0.29697405883468814, 0.3025310873589551, -0.8320636043371598 ], [ -0.5502706766813259, 0.49587235176971534, -0.26443921414240684 ], [ 0.35623814542266835, 0.1977032440958444, 0.37335454609647284 ], [ 0.14003483567174888, -0.16859172067597766, 0.5064980534470909 ], [ 0.09782271790750877, 0.047650258469393886, -0.2101874421220042 ], [ -0.17870515572099793, 0.25006623216994667, 0.20885087975418842 ], [ -0.26065156752465624, -0.20831274782208653, 0.23173771053068534 ] ]

null

6.063926

1.305883

null

CO_3513244543122796809253132

3513244543122796809253132454853978139303897887676844776737579560428060690280884721834686704938867147086783693079241942012570632362330327089129268218857881

921745736782128533896373450561594322394529333857299633635182372347401834691787367396365475995487473706569316255918989231658916506796600833000238016249935

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -6.26737, 4.89353, 3.96972 ], [ -5.97712, 5.946, 2.89052 ], [ -6.95566, 6.49511, 2.47135 ], [ -5.5215, 4.12642, 3.76156 ], [ -5.96975, 5.4191, 4.87708 ], [ -7.31144, 4.64161, 4.1556 ], [ -4.75723, 6.20207, 2.50586 ], [ -4.28181, 7.18627, 1.56916 ], [ -4.96609, 7.32526, 0.23133 ], [ -5.01817, 8.39197, -0.40417 ], [ -2.79318, 6.79519, 1.3903 ], [ -2.60645, 5.45639, 0.90007 ], [ -4.13606, 5.50582, 2.89249 ], [ -4.29861, 8.19628, 1.97867 ], [ -2.18093, 7.06542, 2.25067 ], [ -2.34867, 7.4541, 0.64441 ], [ -3.3209, 4.85603, 1.12531 ], [ -5.38928, 5.37213, 0.19213 ], [ -5.47553, 6.22271, -0.34561 ], [ -6.38309, 6.25116, -1.54107 ], [ -5.94457, 6.44263, -2.52043 ], [ -6.89428, 5.28949, -1.49672 ], [ -7.17488, 6.97834, -1.36113 ], [ 0.31909, 0.56718, 12.43158 ], [ 0.10713, 1.23038, 11.08889 ], [ 0.36871, 0.6516, 9.95628 ], [ 0.83681, 1.27395, 13.08008 ], [ -0.72682, 0.43276, 12.70745 ], [ 0.82693, -0.39485, 12.50008 ], [ -0.33872, 2.44415, 11.21494 ], [ -0.60634, 3.19947, 9.98031 ], [ -0.24022, 4.63171, 10.29133 ], [ 0.05809, 4.99056, 11.45249 ], [ -2.09529, 3.11816, 9.60417 ], [ -2.4603, 3.50464, 8.1392 ], [ -3.07679, 4.7217, 7.83512 ], [ -1.91094, 2.66, 7.18014 ], [ -3.38585, 4.98736, 6.42487 ], [ -2.08742, 2.9613, 5.81831 ], [ -2.76257, 4.1247, 5.46668 ], [ -2.91223, 4.45036, 4.12922 ], [ -0.15309, 3.11673, 11.94519 ], [ 0.10156, 2.79309, 9.25793 ], [ -2.72126, 3.79204, 10.18911 ], [ -2.61909, 2.17825, 9.77828 ], [ -3.3429, 5.44252, 8.59408 ], [ -1.42257, 1.7852, 7.58339 ], [ -4.00322, 5.73903, 5.95556 ], [ -1.49369, 2.34748, 5.15716 ], [ -2.41996, 3.83715, 3.57855 ], [ -0.74883, 5.26288, 8.41108 ], [ -0.43528, 5.56801, 9.3214 ], [ -0.36197, 7.00915, 9.59517 ], [ 0.37212, 7.43389, 8.91048 ], [ -1.34815, 7.36758, 9.30011 ], [ -0.20548, 7.2925, 10.636 ], [ 0.87328, 1.76135, 0.95185 ], [ 0.9765, 0.44675, 0.69406 ], [ 1.05163, -0.44384, 1.56502 ], [ 0.6953, 2.32386, 0.1321 ], [ 1.08027, 2.36675, 2.2743 ], [ 0.54667, 3.79559, 2.45031 ], [ -0.88607, 3.75302, 2.22773 ], [ -1.08063, 4.39449, 1.54052 ], [ 0.8755, 4.63437, 3.71013 ], [ 3.14397, 5.37962, 2.74057 ], [ 2.41098, 4.67328, 3.89073 ], [ 0.146, 5.95492, 3.58743 ], [ 0.62789, 7.20098, 4.37205 ], [ 0.74858, 0.19441, -0.82725 ], [ 2.06075, -0.17108, -1.69294 ], [ 1.61406, -0.86561, -2.99687 ], [ 2.71571, 1.08579, -2.03293 ], [ 3.93692, 1.46615, -1.54047 ], [ 4.5594, 0.80348, -0.83295 ], [ 2.03638, 1.67668, -2.49059 ], [ 4.09861, 2.75189, -1.83163 ], [ 5.14895, 3.67345, -1.56607 ], [ 4.42987, 5.04384, -1.31828 ], [ 6.01614, 3.41113, -0.30505 ], [ 6.07997, 3.62073, -2.72688 ], [ 0.50852, 1.76081, 2.97716 ], [ 2.14869, 2.3331, 2.48751 ], [ 0.957, 4.30583, 1.57888 ], [ 0.4342, 4.01764, 4.49308 ], [ 2.52336, 6.08467, 2.18754 ], [ 4.09121, 5.82503, 3.04464 ], [ 3.29601, 4.65522, 1.94043 ], [ 2.79666, 5.08899, 4.82161 ], [ 2.57267, 3.59925, 3.98246 ], [ -0.93477, 5.91354, 3.7228 ], [ 0.10424, 6.39755, 2.59222 ], [ 1.71132, 7.30224, 4.30863 ], [ 0.3569, 8.19576, 4.01839 ], [ 0.20069, 7.12299, 5.37181 ], [ 0.07862, 0.954, -1.23009 ], [ 0.18881, -0.74006, -0.86648 ], [ 2.79634, -0.77622, -1.16302 ], [ 2.47894, -1.18587, -3.57783 ], [ 0.96215, -1.70602, -2.75848 ], [ 1.04959, -0.15462, -3.60016 ], [ 3.91414, 5.33659, -2.23284 ], [ 3.79695, 5.08218, -0.43169 ], [ 5.184, 5.74895, -0.96869 ], [ 6.84444, 4.08333, -0.08108 ], [ 5.328, 3.24566, 0.52391 ], [ 6.47924, 2.45031, -0.52973 ], [ 5.51798, 3.81977, -3.63938 ], [ 6.9075, 4.32827, -2.67513 ], [ 6.55961, 2.64925, -2.84635 ] ]

[ false, false, false ]

C34H60N6O10

C17H30N3O5

A30B17C5D3

[ "C", "H", "N", "O" ]

[ 0.3090909090909091, 0.5454545454545454, 0.05454545454545454, 0.09090909090909091 ]

[ 6, 6, 8, 1, 1, 1, 7, 6, 6, 8, 6, 8, 1, 1, 1, 1, 1, 1, 7, 6, 1, 1, 1, 6, 6, 8, 1, 1, 1, 7, 6, 6, 8, 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 6, 1, 1, 1, 7, 6, 8, 1, 6, 6, 8, 1, 6, 6, 6, 6, 6, 6, 6, 6, 7, 6, 8, 1, 8, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

110

4

0

[ 0, 0, 0 ]

[ "OMol25_train_data0018_950634" ]

null

data/MD/3049/MD_6204303306379485754023049.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C34H60N6O10", "data_id": "biomolecules", "homo_energy": [-9.138018809158911], "homo_lumo_gap": [9.188196604987844], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [192.999951352813, 192.999951352813, 385.999902705626], "lowdin_charges": [0.024608, -0.584366, 0.075938, 0.072039, 0.06828, 0.092749, 0.100961, -0.176694, -0.460845, 0.045546, -0.151036, -0.05573, 0.096734, 0.165109, 0.109991, 0.132833, 0.082993, 0.120106, 0.037819, -0.030439, 0.082039, 0.078282, 0.086554, 0.002375, -0.505643, -0.028705, 0.082282, 0.086372, 0.083783, 0.091047, -0.197698, -0.401844, 0.024998, -0.073341, -0.248645, -0.025179, -0.018286, 0.035676, -0.001227, -0.289805, -0.018384, 0.130669, 0.149088, 0.118234, 0.127682, 0.104696, 0.122908, 0.092991, 0.113034, 0.072042, 0.11752, 0.033915, -0.039862, 0.081507, 0.076558, 0.087989, 0.073079, -0.460861, 0.033573, 0.130629, -0.095001, -0.311396, -0.053037, 0.056787, -0.260161, -0.0842, -0.192745, -0.220924, -0.078115, -0.041482, -0.309477, -0.053408, 0.089627, -0.610708, 0.166214, 0.142749, 0.038586, -0.575848, -0.004246, -0.028375, -0.035244, 0.131881, 0.124301, 0.137715, 0.136793, 0.073409, 0.080472, 0.048219, 0.108753, 0.096518, 0.082427, 0.100387, 0.063685, 0.07073, 0.065231, 0.111445, 0.108052, 0.146931, 0.080574, 0.0761, 0.075295, 0.085375, 0.062457, 0.083471, 0.09264, 0.082978, 0.076192, 0.090766, 0.094943, 0.096029], "mulliken_charges": [-0.807977, 0.859118, -0.660431, 0.207032, 0.173646, 0.350422, 0.223134, 0.251204, 0.149098, -0.708756, -0.608108, -0.6358, -0.227915, 0.378512, -0.059179, 0.712385, 0.306978, 0.241815, -0.003621, -0.977226, 0.27574, 0.366585, 0.32839, -1.129403, 0.637511, -0.681106, 0.319526, 0.284826, 0.32545, -0.233682, 0.177175, 0.50484, -0.751591, -1.64482, 0.448748, -0.613847, -0.606893, -0.729966, -0.345305, 0.153184, -0.158594, 0.387238, 0.56062, 0.284043, 0.560973, 0.436239, 0.605086, 0.456229, 0.497983, -0.053997, 0.102629, -0.01544, -1.013736, 0.301924, 0.326409, 0.341133, 0.287738, 0.308919, -0.699881, 0.222157, -1.148941, -0.763683, -0.550394, 0.326124, 1.649108, -1.001322, -0.999596, -0.180497, -1.650581, -1.154727, 0.106558, -1.559903, -0.184906, 0.622061, -0.565243, 0.361233, -0.345212, 1.587924, -1.410255, -1.491727, -1.806548, 0.400171, 0.351041, 0.567613, 0.002164, 0.330974, 0.516227, -0.083528, 0.409678, 0.60363, -0.13007, 0.378932, 0.348599, 0.381995, 0.25532, 0.422928, 0.451868, 0.526446, 0.393393, 0.432977, 0.329674, 0.371672, 0.135179, 0.421464, 0.436339, 0.301435, 0.402155, 0.377887, 0.427198, 0.409801], "n_basis": 2420, "n_scf_steps": 14, "nl_energy": 38.973491740562764, "num_atoms": 110, "num_ecp_electrons": 0, "num_electrons": 386, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "pdb_fragments_400K/1rk3_ABS02_state0_1_1_ZINC000743365061_ligstate0_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "6204303306379485754023049227594293493611238010833169995698497456627641195784724856904601817534238518889271253800565159015920841037899459437142449847515663", "id": "MD_6204303306379485754023049"}

PO_1000885056742435673072519

10008850567424356730725195945024339690387530270905934939339025404446596224318324879125254342674609328007420254346053468305825386758702987450801807787731275

2025-06-19T04:10:44

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-60,843.637588

[ [ -0.16572997979825824, 0.19778731917553732, 0.1283088560248382 ], [ -0.2809448235033106, 0.1621072951717339, -0.12357560901536072 ], [ -0.13458070270372996, -0.025943615554690568, -0.17608504713653667 ], [ 0.05096713606293116, 0.1924780421705123, -0.15015793806538213 ], [ -0.065237016790875, -0.018069045888722723, -0.4904229496318687 ], [ 0.16958586349903793, 0.25532038471905066, 1.216406737638466 ], [ -0.133125252516801, 0.4563256968531103, -0.8632948996286974 ], [ 0.13202003802882528, -0.5248478638221278, 0.17644932105980565 ], [ 0.44827315541294227, -0.378603659283002, -0.05422014744914206 ], [ -0.18000083754547677, 0.396792210055643, 0.5728123625435115 ], [ -0.30627538517414843, -0.24310836369400074, -0.3688866369531823 ], [ -0.2435213343148044, -0.18256864988770702, -0.4951385074502671 ], [ 0.08009866266689608, -0.22594192934891724, -0.05144597835167772 ], [ -0.03101542545389176, 0.03716457908070562, 0.05078931855493228 ], [ 0.1328541039570329, -0.10547601841878626, -0.05869864953825329 ], [ 0.13111629519971008, 0.03626659552310455, -0.17574848970742948 ], [ 0.12955753807999634, -0.1016535076395483, 0.373090956580567 ], [ -0.18042018450259967, -0.15889166762829776, 0.26868307733938424 ], [ 0.0057171054191196375, -0.061029560417397676, -0.14768721058581874 ], [ 0.12842321870204745, -0.07236164703039527, 0.03298612475306734 ], [ 0.027819492562151295, 0.13564328829808767, -0.10549267916852358 ], [ 0.07459552446893992, -0.12228913174089108, -0.1273686035280888 ], [ -0.1167565286984921, -0.08053585308129933, 0.19252344785575318 ], [ -0.06655331886425711, -0.07010642943400806, 0.07382090245028892 ], [ 0.03422246551212377, 0.17289657044452436, -0.020499047091150475 ], [ -0.03779316242881965, 0.07623655689599844, -0.11871915473313449 ], [ -0.13772346517809883, -0.004523136443345768, -0.043458125871909545 ], [ 0.1255372066086613, 0.09031427335922512, 0.04784432535059336 ], [ 0.24666887904141274, 0.23251845177532013, 0.37817413075659523 ], [ -2.003329274691979, -0.026576261246104748, 2.1576665926822067 ], [ 4.520318154114739, -0.17546140030686333, -2.296354478728588 ], [ -0.2680271888736452, 0.046564070146241664, -0.4013324700473299 ], [ 0.1324230327686134, -0.09497491240997086, 0.5587901819127425 ], [ -0.13860705055691458, -0.1396089581121055, -0.16776475099302857 ], [ 0.5307118306648577, 0.39083141546058164, 0.1505995507775552 ], [ 0.020009149057979465, 0.20400291011303207, -0.09449689287429774 ], [ -0.17471063812734233, -0.04662942759351367, 0.13223374813965333 ], [ -2.371078815475589, -0.022859217126469357, 0.24153191738320792 ], [ 0.10224439861248501, 0.19626085511395638, -0.015762406225245034 ], [ 0.1040756926877783, -0.3806580222853338, -0.07264914780749814 ], [ -0.01187860034203521, -0.005152902499002884, -0.025815626029702363 ], [ -0.06823332921817021, 0.03860974485421649, 0.001518442219114803 ], [ -0.12042446474405606, -0.07041815000471055, 0.10994135645872234 ], [ 0.07611766907688523, 0.11648070073061875, -0.03320873088150204 ], [ 0.00720649417032832, -0.11521499797125366, -0.005869983224579637 ], [ 0.11741817643574531, -0.019784897423397882, 0.054374053695943864 ], [ 0.033612702640564845, -0.02843038671918621, -0.020437083500306447 ], [ -0.11845386828901468, -0.08036945127219454, 0.015024191030094093 ], [ -0.059073259297007435, 0.030046633709907105, -0.0810292992370996 ], [ -0.042473341865059744, -0.009324620535852307, 0.02577587677184142 ], [ -0.012730818259925746, 0.02967279528215931, -0.018943478139596345 ], [ 0.06150110077261739, 0.04593255574030347, -0.015439732754252266 ], [ -0.019058920680214475, -0.03089160111633788, 0.0369075201673203 ], [ 0.008009192637610723, -0.0257484173880151, -0.020549337872764965 ], [ 0.03060116928141085, 0.034940883211444874, -0.04251869612823355 ], [ -0.015537948902395083, -0.03318929334014183, -0.06651058712650493 ], [ 0.03204679785352553, 0.004654879779231579, -0.0760951976335667 ], [ -0.1326521180775015, 0.1654442787935035, -0.010244407049899736 ], [ -1.805999149114943, 2.252111292158408, 0.45173180364544796 ], [ 3.7624720192092713, -2.8958155562107346, -1.9529636225478049 ], [ -0.17855562034989883, -0.26032488313243046, 0.37777746093105924 ], [ 0.055749799678882585, 0.5664449736639656, -0.22796919292189238 ], [ -0.1250634036824896, -0.12090814070710915, 0.3055073966021522 ], [ 0.07199351645209452, -0.1398423628746292, -0.6423698099892616 ], [ -0.11854971902207133, -0.18395030940836116, -0.0749765619860804 ], [ -0.11408535800141, 0.18050559655603696, 0.0891665328217656 ], [ -1.7341899293513008, 0.7182698094561529, 1.4597609502352262 ], [ -0.07000718484452342, -0.12111917687044847, -0.17130639444181833 ], [ 0.3536607171538922, 0.08621614030038219, 0.18754496900832118 ], [ -0.0018317054518300112, -0.02274948243529827, 0.015317913877314916 ], [ -0.07896213214006227, -0.012948282181651387, 0.04271312296390266 ], [ -0.053188260828837375, 0.14585493949125075, 0.047971080745971395 ], [ -0.0027887215424509462, -0.07248146044671609, -0.07976112821851417 ], [ 0.08686246426164244, 0.025161074537707634, 0.0402853329103598 ], [ 0.06626370978240352, 0.01600522122604628, -0.060132296768735896 ], [ 0.04706996044227781, -0.01051884662196163, 0.004541442699229979 ], [ -0.03144053168252876, 0.07401111267645662, 0.11821213315162231 ], [ -0.03488899834575058, -0.06724875089958877, 0.060288157054087126 ], [ -0.02840909798341075, 0.03384137657291622, 0.019031409874321066 ], [ -0.026574667162024945, -0.02561950226581926, -0.00040813694649714484 ], [ 0.01459203997826569, -0.0457681593918152, -0.06241744200816977 ], [ 0.008377631748314017, 0.05006956388186682, 0.014142713956029071 ], [ 0.027896831351055383, -0.00915271656556883, 0.020775954922432716 ], [ 0.006627841649359141, -0.053920356798004554, -0.014133303717751516 ], [ 0.021187588569492013, -0.04033618933471228, 0.06166076629093334 ], [ 0.030586102615753338, -0.07684359439800156, 0.012466663101281946 ], [ -0.20661067740139163, -0.05299331977249737, -0.0027891329189876704 ] ]

null

5.133811

0.469282

null

CO_6894953016404550068990964

6894953016404550068990964996256306582150515771546182109423337316052461893302477472205283701091355354219840474106169961481867829103285402467827035187816991

5530669663651234572206899314391538898720255974468666125362901803838134575296748194217257740598166985916807111830180736289495010127250515695186067086925948

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -4.256074, -0.609753, 0.661754 ], [ -3.006153, 0.037853, 0.527725 ], [ -2.79871, 0.535599, -0.782256 ], [ -3.758073, 1.650458, -1.198935 ], [ -4.092217, 2.538206, -0.097938 ], [ -5.258763, 3.385624, -0.334473 ], [ -6.592535, 2.819597, 0.200997 ], [ -7.434681, 2.160331, -0.908664 ], [ -7.85528, 0.742149, -0.580226 ], [ -8.225131, 0.087469, -1.815568 ], [ -9.412142, -0.524731, -1.802158 ], [ -10.079522, -0.624035, -2.780894 ], [ -4.676287, -0.882272, -0.30825 ], [ -4.983997, 0.050258, 1.145839 ], [ -4.147449, -1.493484, 1.286132 ], [ -2.907018, -0.300637, -1.479695 ], [ -1.779879, 0.907642, -0.854924 ], [ -4.628542, 1.243753, -1.732237 ], [ -3.233756, 2.251494, -1.947448 ], [ -4.211166, 2.022957, 0.76156 ], [ -5.076827, 4.312151, 0.215772 ], [ -5.340125, 3.663034, -1.383115 ], [ -7.147587, 3.661213, 0.61284 ], [ -6.377722, 2.132076, 1.019253 ], [ -8.328529, 2.729686, -1.157133 ], [ -6.833216, 2.085806, -1.812597 ], [ -8.670958, 0.709171, 0.142596 ], [ -7.02672, 0.169821, -0.161124 ], [ -9.737238, -0.981319, -0.858043 ], [ -1.001946, -3.567251, 0.451527 ], [ -0.020916, -3.545425, 1.576674 ], [ 0.659356, -1.994784, 1.467436 ], [ 1.967588, -1.63281, 1.962923 ], [ -0.276224, -0.879706, 1.538504 ], [ 1.1112, -4.742608, 1.032351 ], [ 2.135104, -4.349017, 0.075396 ], [ 0.442375, -5.963725, 0.604024 ], [ 0.303853, -3.883099, 3.200188 ], [ -0.578295, -3.284169, 4.198714 ], [ 1.375997, -4.703608, 3.736833 ], [ 1.98116, -1.438182, 3.047338 ], [ 2.301033, -0.721467, 1.461416 ], [ 2.719678, -2.387449, 1.747366 ], [ -0.502594, -0.60486, 2.57952 ], [ -1.209857, -1.12809, 1.048009 ], [ 0.129687, -0.000626, 1.031569 ], [ 1.743251, -3.7296, -0.741802 ], [ 2.589466, -5.238824, -0.362792 ], [ 2.948563, -3.811016, 0.562323 ], [ -0.00974, -5.868317, -0.389404 ], [ -0.351283, -6.232584, 1.305182 ], [ 1.157838, -6.789851, 0.592355 ], [ -0.072191, -2.483904, 4.750074 ], [ -0.934431, -4.027596, 4.915869 ], [ -1.461929, -2.853333, 3.723498 ], [ 2.35692, -4.269821, 3.532491 ], [ 1.36123, -5.721359, 3.354181 ], [ 1.264147, -4.77205, 4.821012 ], [ 4.076339, 1.386917, 0.491216 ], [ 4.582823, 2.155234, -0.680666 ], [ 4.03036, 1.227663, -2.000311 ], [ 4.638443, 1.224236, -3.309598 ], [ 2.593882, 0.999728, -2.074208 ], [ 6.293181, 1.952654, -0.487892 ], [ 6.910698, 0.723888, -0.966021 ], [ 6.720971, 2.252251, 0.873084 ], [ 4.772041, 3.647423, -1.442597 ], [ 3.568408, 4.447726, -1.660735 ], [ 6.006561, 4.244294, -1.924378 ], [ 4.336061, 2.081434, -3.932207 ], [ 4.342788, 0.314504, -3.836001 ], [ 5.723647, 1.210545, -3.260572 ], [ 2.070543, 1.833318, -2.565302 ], [ 2.174654, 0.876291, -1.076359 ], [ 2.379299, 0.083899, -2.629217 ], [ 6.343093, -0.175597, -0.694976 ], [ 7.913057, 0.629955, -0.546578 ], [ 7.044347, 0.740414, -2.047704 ], [ 6.495755, 1.439255, 1.571858 ], [ 6.225197, 3.153418, 1.241498 ], [ 7.796188, 2.445898, 0.885667 ], [ 3.29097, 4.470553, -2.720427 ], [ 3.703254, 5.475126, -1.315821 ], [ 2.724579, 4.03531, -1.10405 ], [ 6.443607, 3.665479, -2.740505 ], [ 6.753637, 4.358509, -1.142836 ], [ 5.792877, 5.244688, -2.305924 ] ]

[ false, false, false ]

C20H53N7O5P2

A53B20C7D5E2

[ "C", "H", "N", "O", "P" ]

[ 0.22988505747126436, 0.6091954022988506, 0.08045977011494253, 0.05747126436781609, 0.022988505747126436 ]

[ 6, 8, 6, 6, 7, 6, 6, 6, 6, 8, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8, 15, 7, 6, 6, 7, 6, 6, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8, 15, 7, 6, 6, 7, 6, 6, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

87

5

0

[ 0, 0, 0 ]

[ "OMol25_train_data0019_975206" ]

null

data/MD/8138/MD_7284106424164039587308138.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C20H53N7O5P2", "data_id": "elytes", "homo_energy": [-8.002542093134114], "homo_lumo_gap": [8.66048619581729], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [146.000017278399, 146.000017278399, 292.000034556798], "lowdin_charges": [-0.09539, -0.218004, -0.204485, -0.217436, -0.054595, -0.224621, -0.164783, -0.164633, -0.183308, -0.019619, -0.376185, 0.099135, 0.091385, 0.067331, 0.092843, 0.125581, 0.11787, 0.105759, 0.117319, 0.084689, 0.103346, 0.115513, 0.103683, 0.100136, 0.119437, 0.102725, 0.124413, 0.107105, 0.144776, -0.289308, 0.627995, -0.297426, -0.114588, -0.121885, -0.330908, -0.126441, -0.153214, -0.316095, -0.121394, -0.106632, 0.084617, 0.074943, 0.050802, 0.083562, 0.047105, 0.081449, 0.087313, 0.078334, 0.053785, 0.079798, 0.075656, 0.079198, 0.08238, 0.079265, 0.07341, 0.077101, 0.071993, 0.080754, -0.287877, 0.626864, -0.303847, -0.125668, -0.127671, -0.329949, -0.125388, -0.149863, -0.316862, -0.118989, -0.104292, 0.083679, 0.087173, 0.048332, 0.076712, 0.063363, 0.0824, 0.088647, 0.079616, 0.052999, 0.08056, 0.076651, 0.080191, 0.082243, 0.080625, 0.076846, 0.077001, 0.073108, 0.08185], "mulliken_charges": [-0.809386, -0.438228, -0.589746, -0.096269, -0.274423, -1.118394, -0.551322, -0.686076, -0.361382, -0.312332, 0.188006, -0.464653, 0.349451, 0.204818, 0.362726, 0.455195, 0.200872, 0.040444, 0.379191, 0.157132, 0.436037, 0.48704, 0.399046, 0.432667, 0.371186, 0.347667, 0.475392, 0.049542, 0.347799, -0.898766, 0.599643, 0.31, -0.789198, -0.879306, 0.250912, -1.06806, -1.202272, 0.186144, -1.113753, -0.87949, 0.195309, 0.275328, 0.171305, 0.283006, 0.292273, 0.232188, 0.333882, 0.368649, 0.267364, 0.323114, 0.370538, 0.389786, 0.32932, 0.420972, 0.325644, 0.248901, 0.251164, 0.434378, -0.83772, 0.602934, 0.217275, -0.865225, -1.054052, 0.24779, -1.039865, -1.169915, 0.148302, -1.147898, -0.885627, 0.260041, 0.368557, 0.147634, 0.324905, 0.233671, 0.380651, 0.31616, 0.370191, 0.257103, 0.314815, 0.363485, 0.390797, 0.323794, 0.415748, 0.366031, 0.252362, 0.257644, 0.429438], "n_basis": 1762, "n_scf_steps": 14, "nl_energy": 29.698344797723728, "num_atoms": 87, "num_ecp_electrons": 0, "num_electrons": 292, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/methoxyalkylamine_mol1313_solv4_0_1/step4/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "7284106424164039587308138915722306683742848094874967205014794728197655381932093907579585688638633064648862844622437139868583125239845777209522072497194135", "id": "MD_7284106424164039587308138"}

PO_1000859129821383857060466

10008591298213838570604668892031950808622417468726458152228452190757197625614083630485427208920247628837784175503724202166000686738930397174991053515449997

2025-06-19T16:21:03

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-62,134.007926

[ [ -0.3127434070389904, -0.35399048687014345, 0.4263830899849272 ], [ 0.4958603190060162, 0.6060854224309438, -0.2848949638530671 ], [ -0.10170384984322987, 0.0070465715416769235, -0.5786239302998765 ], [ -0.03436012238572498, -0.0619596827669303, -0.15072666612740288 ], [ 0.08101027307227611, 0.016505095140232844, 0.07474140887327563 ], [ -0.104318764798915, -0.06998985560791395, -0.12439167722008666 ], [ -0.0987489836020096, -0.41056267966800414, 0.6553850951243319 ], [ 0.33628381228820736, 0.002404238746815423, -0.6279303392840534 ], [ 0.3502749339904537, 0.431986604057844, 0.9099964723823389 ], [ -0.2515999467429873, -0.30905243390736986, -0.3613256904743992 ], [ -0.29028723607437623, 0.14712866409308192, 0.22524989117001357 ], [ 0.9718586074879986, -1.354878856691335, -0.6068664722079811 ], [ -1.1809577529820998, 0.8616631231737152, 0.3739316045333622 ], [ 0.21346266784119816, 0.5566420764821048, 0.5835389028944515 ], [ 0.12371439717443794, 0.09026485675275119, 0.15665393353472132 ], [ -0.10841196133931726, -0.14737759831986694, -0.13841293225364804 ], [ -0.17055156991899717, -0.20349336885023248, 0.12261602182138528 ], [ -0.13020144520410334, 0.2807963679956204, -0.0488780631653133 ], [ -0.22460012193025825, -0.316980019724508, 0.36733739291588025 ], [ 0.36736546936451164, -0.10371527541954112, -0.8681025029471877 ], [ -0.5838440414405666, -0.6838107510133458, 0.6366211314209484 ], [ 0.2719190165993211, 0.6151805462813713, -0.5050862091730548 ], [ 0.2001085627060687, 0.22541387614196515, -0.49962940225754715 ], [ -0.13540011334281676, -0.16573815590692562, 0.07492591124999626 ], [ 0.045177422685079766, 0.07745191745168195, -0.06174514990302882 ], [ -0.6182155795251856, 0.13012045544843584, 0.17002541932852733 ], [ 0.8933586054648786, -0.0383968574964619, 0.37336292789340864 ], [ -0.6539240913541572, -1.3984847695840628, -0.4551901947676183 ], [ 0.2857969583319013, 1.0303819591995405, 0.21024642323295695 ], [ 0.39872969069947817, 0.23396449172397152, -0.3405958611461467 ], [ 0.19869286177700066, -0.10955291416392082, -0.10984740834214801 ], [ 0.26374069678304984, -0.05773664550712458, 0.3169974518052517 ], [ 0.10606855489786989, -0.2514900063635479, 0.3109750535738159 ], [ -0.0651024452412992, 0.3017492662509115, -0.4729554905060376 ], [ -0.12293869529237804, 0.3445581371037366, 0.3768728439268036 ], [ 0.11428528699825778, -0.2357677093506334, -0.16796154324378382 ], [ 0.0897365464354636, -0.246953757293094, -0.014437002445987892 ], [ -0.07807962662465545, 0.031186763781437244, -0.0898531716836248 ], [ -0.2834254240197554, 0.23179520040169252, -0.08350048951526683 ], [ 0.07429655657087586, -0.11881834790055201, 0.20138161882102773 ], [ -0.22208280605791092, 0.16047186774998823, 0.14686815990120156 ], [ -0.1199132779751096, 0.07177934354266267, -0.00835330911058022 ], [ 0.13784759804805527, -0.21083690282935694, -0.1701202416202422 ], [ -0.09240725433394188, -0.4997024215928156, 0.9647006043269367 ], [ 0.6829507683633247, -1.631428533276288, -0.47676509434643577 ], [ -0.09108349606083165, 0.5461802055104794, 0.16857788813993033 ], [ 0.06602799102686076, 0.6012576102400868, -1.087242681215846 ], [ -1.7254596964889473, -1.1353822720756725, 0.7678294206986834 ], [ 0.31119447153409097, 1.4077488663469495, 0.0912436243777514 ], [ 1.0827150196305961, -0.06367903100216761, -0.6674811593880928 ], [ -0.09157159432165449, 0.02430011486841171, 0.09608706887700376 ], [ -0.2988007249239433, 0.21967265377338008, -0.1124788297813692 ], [ 0.07344932659349311, 0.2795412067600089, -0.006700141075688357 ], [ 0.17239176001189707, 0.0018973714315045547, 0.005271841740183167 ], [ -0.20336651061072028, 0.1085798029663006, 0.006709654158100095 ], [ 0.45605238856652436, 0.768917511638318, 0.10804953861046356 ], [ -0.22942546586189483, 0.06112355995603909, -0.138885758160545 ], [ -0.374872628361118, -0.2917296250562642, 0.043487693560486575 ], [ 0.02030071217838249, 0.1312211962165747, 0.07958948135856614 ], [ 0.11456132065439949, 0.07105264689054, 0.05055005167676027 ], [ -0.5373717596840814, -0.2920819176379011, 0.43381033908927497 ], [ -0.42332198575309804, -0.3523212237282523, -0.3358125290433231 ], [ 0.1287485146984618, -0.06749187443279256, 0.3405095234955018 ], [ 0.20082723751572526, 0.12828232223821953, -0.0073382375062141314 ], [ -0.12361484405255077, 0.05153324159953026, 0.12852086920745226 ], [ -0.15589679501888107, -0.47125326581914134, -0.6388760404849331 ], [ 0.5407069949555698, 0.8346871582001161, 0.5758021443682863 ], [ 0.511019081585686, 0.0972752785812635, 0.11363284381101375 ], [ -0.450724702461481, -0.341216628340063, -0.4200419263595975 ], [ -0.2966762222221001, -0.12619268369786366, -0.011598144388123727 ], [ 0.6974830558996311, 0.10027117963202199, -0.2663671302817632 ], [ 0.48072114823390777, 0.48027819854799036, -0.12791259757583895 ], [ 0.2287827414453309, -0.1983610351780658, -0.09377960646045262 ], [ -0.09686030249984333, -0.09377081328698016, -0.1003068151245157 ], [ -0.16011145048175104, -0.21300161758766492, -0.0402448123214925 ], [ 0.10514866553968827, 0.14958998133436782, 0.10030887200719932 ], [ -0.3356207247330756, 0.11041757622204729, -0.12012714235213894 ], [ 0.17247341825443677, 0.04553609160303587, 0.3441822417933052 ], [ -0.17599403007778652, 0.19833213597636096, -0.19897871704795667 ], [ -0.18371160817292714, -0.09506963185755152, 0.25849888553004746 ], [ -0.026832857360886246, -0.16245552541007058, 0.10673771025691829 ], [ -0.11674171914317004, -0.03953117687441081, 0.04103712353122262 ], [ 0.016734129027053842, 0.051983338952773246, 0.08111764234836104 ] ]

null

2.203603

0.571782

null

CO_3415240880132625537035513

3415240880132625537035513034585200396927963010621207323223291904715354809841373289190916091121953156979326135597205591595778992396285404227766552698947367

9014954517656037529554607028003238386984225911182203636799738855492139950159810571631638911528267037555822649418446957851047805022201036949044229041970247

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 6.63814, 7.12555, 4.07712 ], [ 5.79363, 6.24314, 3.15753 ], [ 5.8242, 6.44776, 1.95598 ], [ 6.32764, 8.16535, 3.97464 ], [ 6.51797, 6.84116, 5.12248 ], [ 7.69324, 7.05544, 3.81265 ], [ 5.05532, 5.29416, 3.73008 ], [ 4.13623, 4.3801, 3.07635 ], [ 3.25747, 3.84116, 4.21012 ], [ 3.59838, 4.02759, 5.38541 ], [ 4.88007, 3.26012, 2.29797 ], [ 3.99396, 2.24474, 1.54496 ], [ 2.80625, 2.54087, 1.26818 ], [ 4.53242, 1.17556, 1.18737 ], [ 5.02412, 5.17997, 4.73312 ], [ 3.52305, 4.9571, 2.38414 ], [ 5.56292, 2.74309, 2.97214 ], [ 5.53401, 3.70608, 1.54859 ], [ 2.12648, 3.23207, 3.85845 ], [ 1.28227, 2.47706, 4.77739 ], [ 0.67143, 1.23772, 4.10122 ], [ -0.06759, 0.52254, 4.78598 ], [ 2.01062, 3.07851, 2.86694 ], [ 0.46707, 3.10488, 5.1371 ], [ 1.8528, 2.13194, 5.63965 ], [ 0.94494, 0.96643, 2.80946 ], [ 0.27641, -0.0704, 2.02469 ], [ 1.15221, -1.32772, 1.84735 ], [ 0.63306, -2.34779, 1.37252 ], [ 1.58202, 1.53665, 2.27179 ], [ 0.05708, 0.35062, 1.0435 ], [ -0.68251, -0.37058, 2.44712 ], [ 2.44974, -1.29015, 2.21162 ], [ 3.33826, -2.45887, 2.20195 ], [ 3.78363, -2.80345, 3.6238 ], [ 3.85607, -1.91511, 4.47579 ], [ 4.57223, -2.15837, 1.33139 ], [ 2.85238, -0.45428, 2.61074 ], [ 2.81, -3.31906, 1.7907 ], [ 5.1953, -3.04719, 1.23203 ], [ 4.28924, -1.87853, 0.31664 ], [ 5.17413, -1.35229, 1.75098 ], [ 4.12272, -4.0863, 3.84941 ], [ 4.68884, -4.60383, 5.0976 ], [ 6.14527, -4.15049, 5.26828 ], [ 7.05541, -4.98245, 5.28298 ], [ 4.59319, -6.14637, 5.23832 ], [ 3.1867, -6.74011, 5.25843 ], [ 2.25476, -6.11023, 5.80275 ], [ 3.04128, -7.91947, 4.8567 ], [ 4.03465, -4.74672, 3.09034 ], [ 4.12599, -4.19387, 5.93619 ], [ 5.08012, -6.47776, 6.15548 ], [ 5.13298, -6.62165, 4.41928 ], [ 5.5441, -2.24055, 5.26954 ], [ 6.35315, -2.83934, 5.35304 ], [ 7.6605, -2.2097, 5.45322 ], [ 8.48869, -2.86909, 5.19358 ], [ 7.68861, -1.3721, 4.75627 ], [ 7.81953, -1.83803, 6.46548 ], [ -1.47201, -1.03646, 6.59063 ], [ -2.61912, -5.17342, 3.12955 ], [ -0.67208, -2.82168, 5.18501 ], [ -0.96188, -3.84855, 4.26595 ], [ -3.06687, -2.50301, 5.57355 ], [ -1.73383, -2.13274, 5.80426 ], [ -2.3036, -4.20253, 4.03571 ], [ -3.33694, -3.55362, 4.69769 ], [ 0.78024, -2.44629, 5.51659 ], [ 0.14383, -4.5537, 3.49724 ], [ -4.23119, -1.75666, 6.21089 ], [ -0.95405, -0.44309, 6.0418 ], [ -2.01843, -5.07238, 2.38755 ], [ -4.36164, -3.83041, 4.49824 ], [ 1.42044, -3.32632, 5.57811 ], [ 1.17837, -1.82571, 4.71379 ], [ 0.90257, -1.91715, 6.46165 ], [ 0.31386, -5.56672, 3.86189 ], [ -0.10138, -4.67099, 2.44167 ], [ 1.08507, -4.00401, 3.49456 ], [ -5.15371, -1.94337, 5.66115 ], [ -4.34908, -2.02621, 7.26043 ], [ -4.03953, -0.68423, 6.17539 ] ]

[ false, false, false ]

C27H38N6O12

A38B27C12D6

[ "C", "H", "N", "O" ]

[ 0.3253012048192771, 0.4578313253012048, 0.07228915662650602, 0.14457831325301204 ]

[ 6, 6, 8, 1, 1, 1, 7, 6, 6, 8, 6, 6, 8, 8, 1, 1, 1, 1, 7, 6, 6, 8, 1, 1, 1, 7, 6, 6, 8, 1, 1, 1, 7, 6, 6, 8, 6, 1, 1, 1, 1, 1, 7, 6, 6, 8, 6, 6, 8, 8, 1, 1, 1, 1, 1, 7, 6, 1, 1, 1, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

83

4

0

[ 0, 0, 0 ]

[ "OMol25_train_data0042_884534" ]

null

data/MD/4241/MD_1008319238440664508324241.json

null

{"basis_set": "def2-TZVPD", "charge": -2, "composition": "C27H38N6O12", "data_id": "biomolecules", "homo_energy": [-2.674498286790959], "homo_lumo_gap": [6.603768005937541], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [169.999885226227, 169.999885226227, 339.999770452454], "lowdin_charges": [-0.006386, -0.555067, 0.025873, 0.07444, 0.065909, 0.075576, 0.091843, -0.194016, -0.419, 0.026598, -0.036851, -0.682819, -0.086279, -0.034598, 0.115048, 0.156788, 0.121251, 0.116054, 0.09337, -0.038159, -0.406378, 0.028923, 0.088801, 0.129071, 0.134274, 0.091134, -0.038338, -0.431659, 0.011936, 0.076876, 0.130389, 0.130751, 0.134878, -0.249346, -0.438101, 0.031262, -0.028399, 0.128733, 0.138777, 0.072813, 0.08376, 0.074104, 0.161251, -0.197392, -0.455284, 0.022771, -0.07898, -0.760793, -0.070747, -0.09724, 0.158888, 0.150496, 0.122251, 0.108173, 0.095012, 0.032536, -0.064107, 0.075773, 0.078378, 0.073936, 0.013943, 0.031192, -0.110801, -0.128387, -0.205354, -0.244334, -0.288402, 0.003246, -0.013756, -0.023133, -0.051997, 0.04044, 0.084222, 0.107143, 0.070159, 0.056664, 0.08587, 0.093375, 0.063303, 0.053746, 0.062808, 0.073209, 0.068084], "mulliken_charges": [-1.013687, 0.700166, -0.662803, 0.262157, 0.290189, 0.258329, -0.127794, 0.059216, 0.517273, -0.798521, -0.737998, 0.622134, -0.937749, -0.728595, 0.272149, 0.330061, 0.264716, 0.320209, -0.144107, -0.616518, 0.547847, -0.765944, 0.535096, 0.274874, 0.367429, -0.303769, -1.198322, 0.850959, -0.742905, 0.260399, 0.398845, 0.365915, 0.325507, -0.32693, 0.567044, -1.005798, -1.697277, -0.002655, 0.529954, 0.385012, 0.450229, 0.32131, 0.153447, 0.27114, 0.336194, -0.739004, -0.830662, 0.34354, -0.671866, -0.8089, 0.407074, 0.264007, 0.399038, 0.341264, 0.198751, 0.038496, -1.0403, 0.351234, 0.341935, 0.297254, -0.760414, -0.696757, 1.084441, 1.362414, 0.704296, -0.282577, 0.134385, -0.889715, -1.497176, -1.559493, -1.390236, 0.566053, 0.380424, 0.306758, 0.327036, 0.233164, 0.411777, 0.482098, 0.587819, -0.372649, 0.376654, 0.282485, 0.290922], "n_basis": 2043, "n_scf_steps": 14, "nl_energy": 34.34973182630055, "num_atoms": 83, "num_ecp_electrons": 0, "num_electrons": 340, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "pdb_fragments_300K/1hvi_ABS01_state0_BBS01_state0_-2_1_CHEMBL3182864_ligstate0_-2_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["Old DensityContainer found on disk!Will remove this file -If you want to keep old densities, please start your calculation with a different basename.", "B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "10083192384406645083242415154589687148297034464633444352559650048031054479833358392138469056016038969955492709320920065679779471665714124873353591002999584", "id": "MD_1008319238440664508324241"}

PO_1000819802915970521734821

10008198029159705217348219942972431467861885880850356818237005707863822420419550568801677482294251891430915294204556515501534490610036500377324313065330561

2025-06-19T02:13:39

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-54,646.095188

[ [ 0.33967993128713103, 0.08403044533870131, 0.22588680489299628 ], [ -0.042009617664037796, 0.02464124886148996, 0.015796756166061472 ], [ 0.0013297232328927388, -0.05545638536406431, 0.03524494189415089 ], [ 0.024394268673254383, -0.04278722216258004, -0.03076757109051564 ], [ 0.10087554318653641, 0.018311140980584704, -0.1781317996729391 ], [ -0.12308843635174553, 0.1776038493101211, 0.16415708161009462 ], [ -0.08316285222275072, -0.2957610122720237, -0.09156084710963257 ], [ -0.0810924969575538, 0.011325504588410001, 0.01887657803031163 ], [ -0.13792411408388588, -0.025388154385979196, -0.06352265649614545 ], [ 0.1461008398160774, -0.03521578558211058, 0.025411757114773722 ], [ 0.006436602981849644, -0.001965968469003256, -0.021864200128268556 ], [ 0.0028768075433769397, -0.013254860545644832, 0.005420657202343017 ], [ 0.018778670414571354, 0.023456330169524017, -0.013336930164721242 ], [ -0.05244264085602541, 0.1025394070113831, -0.07718128311258475 ], [ 0.011349570115808344, 0.008662561422062369, -0.020730497815124725 ], [ 0.003542003403259397, -0.012783731566961849, -0.00765582019256494 ], [ 0.006930203403851167, -0.004046556725551193, -0.0025237436307336994 ], [ 0.05895396010135752, 0.07013933955694596, 0.041891604020065136 ], [ 0.009603276717415623, 0.004046402459349921, 0.012200193949619076 ], [ 0.0003408254606757057, 0.00223814547011317, 0.0025785081321850613 ], [ -0.00663951445858868, -0.003809038197660263, 0.006569837557681079 ], [ -0.00404182589537887, 0.007025282805901466, -0.003653229334376107 ], [ 0.03907084652981683, 0.012364024655369347, -0.0003424195447555106 ], [ -0.11812245306661653, 0.11758231567389811, 0.18819571526735124 ], [ 0.06788052241586241, -0.005973907222169499, -0.003479371325543192 ], [ -0.01193634732337782, -0.004524010618486307, 0.01939300985010133 ], [ 0.014589571719045348, 0.01088034375360771, -0.010088958141085212 ], [ -0.0052634599432474175, -0.00014752991048258898, -0.0007251025680428676 ], [ 0.0020962205649434434, -0.0113930217624998, 0.012446557073049569 ], [ -0.0036140971413202517, -0.0003954871179928866, -0.003554190433159841 ], [ 0.009971201607448013, -0.0025977914073439918, -0.009941582496803894 ], [ -0.14523149834984575, 0.006634577940147994, -0.07676414730434676 ], [ 0.15943267919615672, 0.05363979799995889, 0.22510791484277679 ], [ -0.038141135556820936, -0.03152969754686366, -0.03564274300516284 ], [ 0.08865457472181279, 0.045916100678834525, -0.0968998460694359 ], [ -0.03896543129228134, -0.1362040973617764, 0.054151910366113 ], [ 0.0017408426592811317, 0.048326818606103335, 0.0395711832426072 ], [ 0.04677423213444046, -0.1345890330785986, 0.020992184714548185 ], [ -0.2994301310251308, 0.1332792101856699, -0.16860971839945935 ], [ -0.004648606287046541, -0.005190183497643483, -0.006983990886027809 ], [ -0.0029402109520995025, -0.02455532258738177, -0.001417243591080737 ], [ 0.0044232747890560545, 0.007813583094398535, -0.009062522259892127 ], [ 0.05205193599027194, -0.03590797802721554, -0.1009701597899829 ], [ -0.013637954945468914, -0.11209655813461857, -0.09110869287370597 ], [ -0.0007289592230746536, 0.005385895884989852, -0.001820598285338467 ], [ -0.0003807289847379187, -0.001372095016175295, 0.001237729154867869 ], [ -0.0015982492672392292, 0.00013847962667466436, -0.00016120818032865682 ], [ 0.013995646844150297, -0.009916179995661195, 0.004398335086517171 ], [ -0.002536290615103777, 0.0006687439825117008, 0.013874136499615492 ], [ -0.00790413735454487, 0.010848667760279972, -0.0008263011960769335 ], [ 0.00043410509037783754, -0.0019356294494198725, -0.0029150141392251666 ], [ 0.005440968918843757, -0.000846047269839678, -0.003719049580251922 ], [ -0.027556571533117673, 0.001413695468451494, 0.001421511622649247 ], [ 0.0031530468877870015, -0.0048009698718356345, -0.0019852003220950957 ], [ -0.0007119385188677045, 0.01060143046170894, 0.0033066446021862675 ], [ 0.01284806057289204, 0.014930911400391957, -0.0001851194415257303 ] ]

null

0.416495

0.079213

null

CO_1144834104536470834914848

1144834104536470834914848044349942662425340605403925849495055260377708305211324700322931968142885357154035957135875822556789293598011262460585560623970148

12219527507044342806427704573595434614216891717894856169111110177132343034703911005428606892204546838900627397717534834481384011984464882135053082950362837

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -0.169876, -0.345684, -0.201323 ], [ -2.868631, 3.653031, 3.306167 ], [ -1.915639, 3.851735, 1.790664 ], [ -1.501603, 2.233058, 1.433772 ], [ -0.484075, 2.062388, 0.001449 ], [ -1.905319, 1.231087, 2.146867 ], [ -1.425178, 0.032344, 1.713138 ], [ -1.811664, -0.997413, 2.378661 ], [ -1.280138, -2.3037, 2.011945 ], [ -1.697912, -3.466805, 2.625914 ], [ -1.104674, -4.666894, 2.244344 ], [ -0.119883, -4.657008, 1.269597 ], [ 0.223359, -3.453451, 0.67711 ], [ -0.353002, -2.297324, 1.025808 ], [ -3.171156, 4.6581, 3.592681 ], [ -2.249603, 3.219084, 4.086131 ], [ -3.747889, 3.041609, 3.124652 ], [ -2.511895, -0.895267, 3.20167 ], [ -2.457412, -3.433839, 3.394786 ], [ -1.404594, -5.595925, 2.710623 ], [ 0.378616, -5.564804, 0.961473 ], [ 0.980852, -3.406858, -0.096856 ], [ -2.138511, -2.492837, -1.651561 ], [ -2.640029, -1.048191, -1.663996 ], [ -2.395266, -0.29267, -2.94609 ], [ -3.461095, -0.050586, -3.793287 ], [ -3.268705, 0.660259, -4.968849 ], [ -2.017866, 1.165368, -5.259903 ], [ -0.914686, 0.950104, -4.432177 ], [ 0.373174, 1.645308, -4.811088 ], [ 1.122428, 0.959872, -5.956303 ], [ -1.113846, 0.159, -3.295066 ], [ -0.074319, -0.162439, -2.368367 ], [ 1.183948, -0.323702, -2.72617 ], [ 2.202716, -0.490215, -1.767478 ], [ 3.578397, -0.481513, -1.940297 ], [ 4.151947, -0.520804, -0.659545 ], [ 3.115395, -0.536, 0.249611 ], [ 1.908656, -0.52719, -0.387786 ], [ -2.392936, -3.010081, -0.725983 ], [ -1.059253, -2.573635, -1.828495 ], [ -2.610429, -3.028804, -2.474241 ], [ -2.329745, -0.435408, -0.773934 ], [ -3.712277, -1.040122, -1.457639 ], [ -4.448645, -0.408287, -3.529394 ], [ -4.100498, 0.85044, -5.632774 ], [ -1.88165, 1.774367, -6.145364 ], [ 1.020398, 1.787396, -3.942527 ], [ 0.109065, 2.653458, -5.134164 ], [ 1.402324, -0.072539, -5.729887 ], [ 2.027821, 1.510118, -6.208528 ], [ 0.495803, 0.919345, -6.846898 ], [ 1.463228, -0.327243, -3.773664 ], [ 4.095045, -0.441148, -2.886594 ], [ 5.202064, -0.52483, -0.420343 ], [ 3.16806, -0.567956, 1.327008 ] ]

[ false, false, false ]

C23H25N5S2Zr

A25B23C5D2E

[ "C", "H", "N", "S", "Zr" ]

[ 0.4107142857142857, 0.44642857142857145, 0.08928571428571429, 0.03571428571428571, 0.017857142857142856 ]

[ 40, 6, 16, 6, 16, 7, 7, 6, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

56

5

0

[ 0, 0, 0 ]

[ "OMol25_train_data0009_576710" ]

null

data/MD/7992/MD_1295526286359013145057992.json

null

{"basis_set": "def2-TZVPD", "charge": 2, "composition": "C23H25N5S2Zr1", "data_id": "metal_complexes", "homo_energy": [-13.938297783559461, -13.938270572173437], "homo_lumo_gap": [6.225638585742932, 6.225611374356908], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [120.000017205471, 120.000017205578, 240.000034411049], "lowdin_charges": [1.583639, -0.347388, 0.94806, -1.063632, 0.620705, -0.05002, -0.16031, -0.015222, -0.25302, 0.036473, 0.019207, 0.004768, -0.094577, -0.043555, 0.050694, 0.049861, 0.048263, 0.154491, 0.138036, 0.136552, 0.131663, 0.12839, -0.075411, -0.215002, -0.183132, -0.014028, -0.029503, -0.008695, -0.146134, -0.200134, -0.072964, -0.167025, -0.09542, -0.03839, -0.313116, 0.032668, -0.02445, -0.095242, -0.163429, 0.075997, 0.062097, 0.107154, 0.052263, 0.133977, 0.125982, 0.122464, 0.131422, 0.103165, 0.125384, 0.068327, 0.086959, 0.085487, 0.126288, 0.133466, 0.120664, 0.125232], "lowdin_spins": [-2e-06, -0.0, -0.0, -0.0, 0.0, 0.0, -0.0, 0.0, 0.0, 0.0, 0.0, 0.0, -0.0, -0.0, 0.0, -0.0, -0.0, 0.0, 0.0, -0.0, 0.0, 0.0, -0.0, -0.0, -0.0, -1e-06, -0.0, -1e-06, -1e-06, -0.0, -0.0, -1e-06, -1.2e-05, -4e-06, -6e-06, 1.4e-05, -2e-06, 1.8e-05, -1e-06, 0.0, -0.0, -0.0, 0.0, 0.0, -0.0, -0.0, -0.0, -0.0, 0.0, 0.0, -0.0, 0.0, -0.0, 0.0, -0.0, 1e-06], "mulliken_charges": [1.134154, -0.824981, 0.089281, 0.590388, -0.332517, -1.168138, 0.39192, -0.60431, 0.918722, -0.810574, -0.380804, -0.905381, -0.031957, -0.033528, 0.368316, 0.297606, 0.291418, 0.445784, 0.487654, 0.487039, 0.442391, 0.463662, -0.795604, -0.257346, 1.03661, -0.770652, -1.153872, -0.55814, 0.74741, -1.284101, -1.159769, -0.122366, 0.073088, 0.030741, -0.042473, -0.643669, -0.898225, -0.336278, -0.068534, 0.310097, 0.163262, 0.429989, -0.106311, 0.679982, 0.464565, 0.40553, 0.503428, 0.531773, 0.486184, 0.348017, 0.375625, 0.388896, 0.365681, 0.545095, 0.467739, 0.527481], "mulliken_spins": [-0.000107, 1e-06, -2e-06, 2e-06, -4e-06, -2.3e-05, 5e-05, -7.9e-05, 4e-05, 2.2e-05, -6e-06, -2e-06, -7e-06, 2e-05, -0.0, -0.0, -0.0, -4e-06, 2e-06, 0.0, -1e-06, 2.2e-05, -2.7e-05, -0.000305, -0.001423, 0.000816, -0.000225, 0.000793, -0.001819, -0.000218, -3.2e-05, 0.001591, 0.001161, 6.7e-05, -0.000245, 0.000117, -9.3e-05, 7.5e-05, -9.5e-05, 1.2e-05, -1e-06, -1.2e-05, 4.1e-05, 1.2e-05, -4e-06, -3.1e-05, -1.3e-05, 1.3e-05, 4e-06, 2.1e-05, -1e-06, 5e-06, -9e-05, -2.8e-05, 1.2e-05, -1e-06], "n_basis": 1393, "n_scf_steps": 7, "nbo_charges": [2.11436, -0.74543, 0.45795, -0.05342, -0.13116, -0.36144, -0.37711, 0.13456, 0.1434, -0.18462, -0.08551, -0.21833, 0.10113, -0.5943, 0.26113, 0.2459, 0.24524, 0.24651, 0.25991, 0.26192, 0.26536, 0.2322, -0.61536, -0.37521, -0.07669, -0.17925, -0.1691, -0.17086, -0.02082, -0.43669, -0.60075, 0.16358, -0.706, 0.1868, 0.01856, -0.14017, -0.27088, 0.04824, -0.75133, 0.22037, 0.19916, 0.26808, 0.12684, 0.26991, 0.22744, 0.24253, 0.23268, 0.20278, 0.24364, 0.18841, 0.23419, 0.2301, 0.24178, 0.25529, 0.26209, 0.23241], "nbo_spins": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, -2e-05, 0.0, -1e-05, 2e-05, -1e-05, 3e-05, -1e-05, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nl_energy": 23.90704999339003, "num_atoms": 56, "num_ecp_electrons": 28, "num_electrons": 240, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": "s3://opencatalysisdata/archive/hot/omol/metal_organics/outputs_061824/203263_1_2_1/step7/orca.tar.zst", "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/metal_organics/restart5to6/job_1741290622_e47c2d5d9494/orca.tar.zst", "spin": 1, "unrestricted": true, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "12955262863590131450579926496355653734544329191909034119168693366834701246682708213888056543253761123316531279795744064559103051133879650423805279665671559", "id": "MD_1295526286359013145057992"}

PO_1000859519585196664198295

10008595195851966641982956882771189203608806880747688107009272081452611441916827554175326693544382817502978407279374333050019573395354364282524019575526809

2025-06-19T04:13:57

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-10,002.409917

[ [ -0.021960153705459392, 1.58056897217771, 0.7976903693243268 ], [ 0.39254217621061477, -0.14004152054047064, -0.5682938540862039 ], [ -0.14695742860967065, -0.5762494649299064, 1.029677528302468 ], [ 0.20837543132186984, 0.5813076479813285, 0.18356238133423058 ], [ 0.2821968479928296, -1.179813303456934, -0.3290208566882137 ], [ 0.2502374676533579, 0.0029005131163056513, -1.0745029669383135 ], [ -0.5051848881198013, -0.5214985389042563, -0.15281985279038798 ], [ -0.37536329772529536, -0.17871096641457918, 0.38388439704079186 ], [ -0.08546172715409775, -0.28147637341082493, -0.578802776249217 ], [ 0.6535021218716127, 0.15575312176343026, 0.643704418318528 ], [ -0.6519265497359603, 0.557259912618197, -0.3350787875680091 ] ]

null

1.77059

0.952465

null

CO_6794573415313235863957884

6794573415313235863957884448022663653076004663485844662019844846399987790906024162869633306238986064960373528959570447576116531037406267926492506723770822

10332206631512819635328428414737579462643369475986159442379691454978763189455599391748293812315150645179164703575342518002512876423892927706975648294402795

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 0.214317, 0.72264, 0.444908 ], [ -0.824101, 0.011503, -0.332296 ], [ 0.247334, -0.75911, 0.404492 ], [ 1.43474, 2.164326, 0.154946 ], [ -0.114318, 1.342455, 1.314088 ], [ -0.62151, 0.106864, -1.368255 ], [ -2.562927, -0.725691, -0.382014 ], [ -0.009209, -1.272498, 1.308239 ], [ 1.227734, 1.350229, -0.283553 ], [ -2.182788, 0.065803, -0.017853 ], [ 1.298706, -1.421546, -0.190931 ] ]

[ false, false, false ]

C3H5FO2

C3FH5O2

A5B3C2D

[ "C", "F", "H", "O" ]

[ 0.2727272727272727, 0.09090909090909091, 0.45454545454545453, 0.18181818181818182 ]

[ 6, 6, 6, 1, 1, 1, 1, 1, 8, 8, 9 ]

11

4

0

[ 0, 0, 0 ]

[ "OMol25_train_data0001_918662" ]

null

data/MD/2048/MD_4064744825358273454382048.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C3F1H5O2", "data_id": "ani2x", "homo_energy": [-9.892372852526417], "homo_lumo_gap": [10.701993220909417], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [23.999982871813, 23.999982871813, 47.999965743625], "lowdin_charges": [-0.261023, -0.260232, -0.189259, 0.084612, 0.174952, 0.15024, 0.089949, 0.145821, 0.019065, 0.021775, 0.024101], "mulliken_charges": [0.024939, -0.212192, -0.208653, 0.329662, 0.308874, 0.39097, 0.323947, 0.342919, -0.513777, -0.504049, -0.282639], "n_basis": 276, "n_scf_steps": 11, "nbo_charges": [0.0361, 0.00806, 0.14498, 0.47904, 0.19343, 0.18922, 0.47428, 0.17783, -0.69226, -0.68118, -0.32948], "nl_energy": 5.169853656471369, "num_atoms": 11, "num_ecp_electrons": 0, "num_electrons": 48, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "ani2x/ani2x_011_671919_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "4064744825358273454382048724588861373650090479942092394291151672735956168647001108876169655653371852280505330382693224566185394533332695644534373032264593", "id": "MD_4064744825358273454382048"}

PO_1000870771804770711692830

10008707718047707116928306723330049780309830458925073862079132224008940564922917276698492345195423790660220591232683313645299588072579888574038946630067680

2025-06-19T04:14:19

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-12,215.450566

[ [ 1.271289664110337, 2.6808010218068126, -0.691676476083774 ], [ 1.315875064537004, -1.7832350628125908, 1.2775785314934358 ], [ -0.12218957861900391, -0.9898831732886881, 1.4819451498869987 ], [ -1.4249547414174912, -1.5099840089873582, -0.5898084355803244 ], [ -0.9439407959335704, 0.6693103965807025, -1.2103039667161675 ], [ -0.055393650442213914, -0.265532704399086, -1.2784129059540459 ], [ 1.8353109100640603, -0.6296672224441685, 1.4008687994585114 ], [ 0.6282700848813202, 2.5774005522819996, -0.25668553775616876 ], [ -3.030780895976301, 1.5445677145207926, 0.38497639605752526 ], [ 0.194412437490322, -0.07692442988746781, 1.0058300818906538 ], [ -4.93402364767918, -0.17343141136433243, 1.4704719096998378 ], [ 6.888774392746647, -1.236173585916315, -2.334931621992269 ], [ -1.6226491923398632, -0.8072481375123672, -0.6598518215600795 ] ]

null

7.378024

2.80753

null

CO_1292485999385499183040666

12924859993854991830406667204503356876281352817738906456870389693619786150246492877277656848842765252180333729047394299967862861556795766101998262336970691

1100781410327656567536661881136799921024718721782412167300553221971339522903903838257720052709109010789721316679217960010470410345494777172222204115115589

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 1.303302, -0.304438, -0.102937 ], [ 1.362734, 1.113071, 0.336769 ], [ -2.020991, 0.514863, 0.054657 ], [ -1.652806, -1.077686, 0.476257 ], [ 2.211074, 1.357261, 1.030569 ], [ -2.183842, 1.045369, 1.038092 ], [ -2.901029, 0.702898, -0.691978 ], [ -2.251541, -2.007044, 0.862155 ], [ 0.27917, 1.705977, 0.17672 ], [ -0.688584, 0.87893, -0.538446 ], [ -0.498019, -1.4208, 0.010026 ], [ -0.074788, -0.354012, -0.631413 ], [ 2.255931, -1.030501, 0.00681 ] ]

[ false, false, false ]

C4H4N4O

A4B4C4D

[ "C", "H", "N", "O" ]

[ 0.3076923076923077, 0.3076923076923077, 0.3076923076923077, 0.07692307692307693 ]

[ 6, 6, 6, 6, 1, 1, 1, 1, 7, 7, 7, 7, 8 ]

13

4

0

[ 0, 0, 0 ]

[ "OMol25_train_data0039_952716" ]

null

data/MD/2434/MD_7074470689658579699062434.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C4H4N4O1", "data_id": "ani2x", "homo_energy": [-9.039431957592628], "homo_lumo_gap": [9.168468350120179], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [32.000001528659, 32.000001528659, 64.000003057318], "lowdin_charges": [-0.383366, -0.075886, -0.056998, -0.066375, 0.146451, 0.102721, 0.128844, 0.1292, 0.117402, -0.092638, 0.058962, -0.11829, 0.109974], "mulliken_charges": [0.467953, 0.013436, -0.310962, -0.175746, 0.366332, 0.250608, 0.265825, 0.342995, -0.508061, 0.048871, -0.535928, 0.278709, -0.504031], "n_basis": 372, "n_scf_steps": 15, "nbo_charges": [0.61476, -0.07276, -0.29824, -0.01608, 0.23622, 0.23556, 0.24184, 0.23094, -0.18616, -0.12465, -0.19167, -0.1623, -0.50745], "nl_energy": 6.641853496247022, "num_atoms": 13, "num_ecp_electrons": 0, "num_electrons": 64, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "ani2x/ani2x_013_217254_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "7074470689658579699062434224835135892293830031471724658478309561195237641976577750745052450205146708809649888462017688802586759155763693801638735098358438", "id": "MD_7074470689658579699062434"}

PO_1000867348392071641393519

10008673483920716413935199166212229127786155987936029946542216877901267620970591502068733910059200943297513214076606845798234011697427546567842571062517774

2025-06-19T04:07:55

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-119,005.139564

[ [ 0.3405078779893549, -0.4417677497053256, 1.361529889692952 ], [ -0.363975623857773, 0.6273223761848425, -0.504851107482317 ], [ -0.5864186929177199, -0.8915267971689145, 1.319736039022426 ], [ -0.1930408566948176, 1.049324357475728, -0.8795074546292525 ], [ 0.9384365264501383, -0.35764767570368555, -0.6169890089588764 ], [ 0.17040481133952093, 0.18297478137358766, 0.19084955672782386 ], [ 1.518379741303288, -0.6241679923233112, 1.3793635253585346 ], [ 1.8237714896765536, -0.49296546231709043, 0.8289139513058007 ], [ -1.4474193970231755, -0.6013775265005419, 0.9843712419172594 ], [ 1.725532304447679, 1.2086408742223274, 0.02393265277698314 ], [ 1.5424707226248426, 2.015835172830451, -1.342203111465263 ], [ -0.5188884062008107, -1.534004644921133, 0.5444387972084603 ], [ 1.290170355906016, -1.3235934653852182, -0.005362858798933316 ], [ 0.39688872927557184, 1.0884903348296622, -2.41028197098403 ], [ -3.4532366255871927, 0.4505909536649786, -0.4393580087973315 ], [ -1.1911539261330688, -0.013317389779226859, 0.9566384983822899 ], [ -0.166525479176148, -0.9619843364770161, 1.7276256453768652 ], [ 3.152128026870162, -0.479236284624603, 0.7361739961977836 ], [ 0.6503346768050403, -1.1497702692917233, -2.4298258531789747 ], [ -0.6995828760092709, 0.8703780836821428, 1.1009203339971085 ], [ 0.9272977353873337, 0.04651717322105514, -0.7184734408418312 ], [ -1.5406124319643268, 0.18174759374247332, -0.11878255814185704 ], [ 0.2927101410315455, 0.8129910053870993, -0.05127679975095004 ], [ -1.8514514741706884, 1.3939203926429102, 1.2940721595127076 ], [ 0.6088563005161143, -0.7815877547032112, 0.48643491121866655 ], [ -0.6957006642101409, 1.322285030888101, 0.25162884594469215 ], [ -0.284075347525712, -0.6862717083001619, 0.6055051758258948 ], [ -0.3433416452625771, -0.10942785569675681, 0.23200453963681786 ], [ -1.906872121198125, -2.206973464464988, -0.6828659219526253 ], [ -0.3806687180752886, -0.14334312578008204, -0.11726627564956003 ], [ -0.4871065348369353, -1.3287438482029335, 0.12487561029347517 ], [ 0.6712931286435772, 1.0881677642028036, -0.7632844812988914 ], [ -0.5879512762052844, 0.7446129230500693, 0.02146017694713865 ], [ 0.6482305372417649, -0.5003535792283823, 0.9610860958090797 ], [ 0.7085255334307751, 0.14921686281555926, -0.8794615347233407 ], [ 0.18931049425980576, -0.46219619429836084, -1.1514842182099163 ], [ -0.8987682583448642, 0.18830920376941993, -0.3417401049830441 ], [ 0.9785823512924816, 0.617587767508078, -0.0548113983765484 ], [ -0.7422782583600273, -0.32999545912577954, -0.4908108262839323 ], [ -0.7682586406926876, -0.6758226928453093, -0.1046698746730088 ], [ -0.40396301731141054, -0.12017625042621034, 1.0957262938444334 ], [ 0.11380747315085303, 0.3335377196393744, -1.2710752855126368 ], [ -1.2153220405552592, 0.06590961742841847, -0.4927880561856283 ], [ 0.829629026570761, 0.8897997356236135, 0.06969587565035766 ], [ 0.3634234537013554, -0.6038532419206131, -0.35661481206410617 ], [ -0.4080161560615493, 0.4000927868539126, -0.5674729522071715 ], [ -0.575762806486962, 0.2362122531206306, -1.029679225230682 ], [ -1.008164386626226, 0.5763405334107236, 0.4364662374324312 ], [ -0.5777603481051589, 0.4480756946753149, -0.8149131622549415 ], [ -0.7274832040608885, 0.4402690535599735, -0.6349565991092295 ], [ -1.4745381610770847, -0.14623412581397593, 0.821307084921106 ], [ 0.31286229485810363, -0.46923474399757165, 1.106761726552386 ], [ 0.9644940418834342, -0.2245879863224249, 0.29547284300804866 ], [ 0.3211113200166243, -0.08610110913630079, 0.1415078207835557 ], [ -0.20923387130987833, 0.515718492875018, 0.5909382812384363 ], [ 0.12237613787840819, -1.130324963199391, 0.15734674304463137 ], [ 1.0906779324078253, 0.2259651721232422, 0.03126487390134768 ], [ -0.7276808704867843, -0.2768010790709584, -0.4780515716209055 ], [ -0.0631453213678355, -0.8427300837137383, 0.8714499766706439 ], [ 0.0447272739097697, 0.8733054391174697, 0.2621941781153036 ], [ 0.11942919063551982, -0.7037863728835821, -1.2989604440544629 ], [ 1.0547280453959311, -0.12438411817622436, 0.33044077422678314 ], [ 0.20835614804671088, 1.0772137840491223, -0.17582773111281594 ], [ 1.1098048844828008, -0.15541769561979907, -0.46897650237664323 ], [ -0.4438074059964695, -0.5206554226922409, -0.9501650772004034 ], [ -0.03063402798228167, 0.5885840761628999, 0.6840585025325877 ], [ 0.9961941521606357, 0.48582370852922896, -0.35099422586491535 ], [ 0.11985928480466462, -0.7650573084839026, 0.26746967082225015 ], [ 0.6264107657794625, 1.1131731841434283, 0.34552806013319726 ], [ -0.5097782156847257, 0.1574922674944974, 0.6788646166461137 ], [ -1.0566797699523502, 0.4145680473178158, 0.2390374329086487 ], [ 0.9283098245118085, 0.4944247177369841, 0.03322955681867368 ], [ -0.12127843101222768, -0.9301231208636201, -0.3514346044474782 ], [ -0.17800144473286472, -0.15838485173505398, -0.04969279439629487 ], [ -0.5171659212194808, 0.0495208390039443, -0.8427139886067389 ], [ 0.49224642755296427, -0.07548882861843575, -0.14782219351193127 ], [ -0.33442608727042955, 0.16440426748659853, 0.13992165570208273 ], [ -0.12184726191838258, -0.07846596061470623, 0.4227889960277052 ], [ 0.8370261937658607, -0.1582788194327134, -0.5546052998267179 ], [ 0.45073107879780017, -0.14360717809459164, 0.43055511655417916 ], [ -0.010293875078440777, 0.0179735551101357, 0.07091483575073751 ], [ -0.012304015103074755, 0.03652483714403295, 0.0927474627298125 ], [ 0.1343216897517952, 0.10487597431790745, 0.001479310026058947 ], [ 0.09396991953075451, -0.08545463090883926, 0.06259597942510789 ], [ 0.06431347646592997, 0.0004585819943129064, 0.20905872774936815 ], [ -0.13880338000906603, 0.13245712559909437, -0.10383611727720374 ], [ 0.1622724114291614, 0.05297300805599663, 0.17344375266043413 ], [ 0.9001772229831433, 0.2521738170117171, -0.16977915904923105 ], [ -0.29232838360546576, 0.4514653859158522, -0.3689392931498829 ], [ 0.2956894327546338, -0.5036083389648743, 0.1566848381970427 ], [ -0.3427587761321065, -0.23430125484134706, 0.33765986680354865 ], [ 0.14994597630483517, 0.1865672298246628, -0.15472041239005213 ], [ -0.5836285829794574, 0.024079771310929005, 0.10440433111855357 ], [ -0.03838071096739549, -0.051170047539670194, 0.031901273403659475 ], [ -0.07068441346810506, -0.06649012114380291, 0.012851505851387106 ], [ -0.09012200625037382, -0.024869459995237514, -0.1583128094190602 ], [ -0.10842317134994299, 0.07899041427696205, 0.03262591317309853 ], [ -0.1913958647685931, -0.06104005051908415, 0.08367383330342883 ], [ 0.18831470593059862, -0.08427161483335567, -0.07278937578445388 ], [ -0.1423200837553169, -0.10943392350067348, -0.16570827968594606 ], [ -0.8649095525353385, -0.5527306569488675, 0.3142126897619667 ], [ -0.07724874886460746, 0.495878933794303, 0.24992147905108691 ], [ 0.21087901750230403, -0.4289224659240564, -0.13500313498487826 ], [ 0.2663447616825788, -0.10982771369045236, -0.1614308893012257 ], [ -0.2333495352236365, 0.08886823341057373, 0.0917956916900348 ], [ 0.4628564536398026, 0.5630853129106091, -0.23325265604923798 ], [ 0.08140827987155642, -0.021987613089285707, -0.015522008061597035 ], [ 0.09503569329327181, 0.003921241148051691, -0.015435464722683758 ], [ 0.06736522188154871, 0.07693337732714153, 0.17014219884288984 ], [ 0.020288216616079505, 0.13363391960446003, -0.0636159361258476 ], [ 0.21023037954802473, 0.053820803676117385, -0.047973189050722106 ], [ -0.05438505801830122, -0.1763994416547279, 0.08289216646158644 ], [ -0.14429715939081172, 0.10909541203301683, -0.16698359837185706 ], [ -0.6759913572253661, 0.49427996461812446, 0.1460453039836197 ], [ 0.37555859873610503, 0.24723770994756766, 0.36775756262607656 ], [ -0.5063545858799086, -0.3561567957125312, -0.19137514167555567 ], [ 0.29492195840330837, -0.24268567430251703, -0.2814487597607973 ], [ -0.12432302876052086, 0.20909112365163515, 0.14983433899718177 ], [ 0.4483916832775858, -0.18502523629882056, -0.09124475566322739 ], [ 0.017748480722480666, -0.05777186962308155, -0.033663250532514795 ], [ 0.04756901160339093, -0.08619531436321054, -0.01956573657345825 ], [ 0.0716873494646378, -0.06549530983387047, 0.15290747599271015 ], [ 0.12140096979810432, 0.023356777047636848, -0.036088778015105676 ], [ 0.1935323488120684, -0.10789573520779593, -0.13760154345702733 ], [ -0.13994145319791254, -0.005584847862562922, 0.08520322842283391 ] ]

null

3.510116

0.954518

null

CO_1931626151756817059805452

19316261517568170598054528907824208023274955543910449484788103447756303570503406904894519733752723369210304197346346500457565998250973256869942953285187

8123198953314154402204050764230778716819725376787915259415843300895284477081964060258444631495867889073544908562199384793301087387321543085217943475684731

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 2.556902, -5.196391, 0.812521 ], [ 3.575216, -4.403284, 1.752355 ], [ 3.488471, -3.000413, 1.381112 ], [ 2.474045, -2.423123, 2.25015 ], [ 1.871612, -1.178646, 1.487717 ], [ 0.459095, -1.195695, 1.418295 ], [ -0.204938, -0.715694, 2.606754 ], [ -1.587843, 0.63644, 2.302171 ], [ -1.66995, 0.595474, 4.260074 ], [ -0.103119, 1.893807, 2.481953 ], [ -0.104479, 3.339978, 2.021717 ], [ -0.736918, 4.325321, 2.384566 ], [ 1.041987, 3.793309, 0.996604 ], [ 2.408126, 3.446186, 1.438082 ], [ 3.586134, 3.736356, 0.593365 ], [ 3.31756, 4.356911, -0.704498 ], [ 1.950586, 4.714476, -1.125382 ], [ 0.769952, 4.432942, -0.27992 ], [ -1.303652, 0.573346, 0.344821 ], [ -1.645308, -0.590087, -0.465121 ], [ -0.521791, 1.542447, -0.488812 ], [ -1.121773, 1.895262, -1.785471 ], [ 0.834057, 1.010276, -0.86017 ], [ -2.925234, 2.017753, 2.310998 ], [ -3.1803, 2.843257, 0.665574 ], [ -4.398515, 1.817803, 2.85551 ], [ -4.713215, 1.428867, 4.321955 ], [ -5.04326, 3.627805, 2.856256 ], [ -3.218194, -0.895881, 2.25073 ], [ -4.409456, -0.73287, 0.7604 ], [ -2.588037, -2.654926, 1.863975 ], [ -2.46985, -3.558402, 3.194556 ], [ 3.040609, -6.160601, 0.515549 ], [ 2.212344, -4.598851, -0.074865 ], [ 1.661733, -5.444451, 1.449973 ], [ 3.311183, -4.448337, 2.850808 ], [ 4.645514, -4.727295, 1.683853 ], [ 1.611511, -3.131752, 2.425837 ], [ 3.003448, -2.127273, 3.193346 ], [ 2.316663, -0.223019, 1.891087 ], [ 2.242842, -1.236434, 0.421534 ], [ -0.563007, -1.53405, 3.315171 ], [ 0.654578, -0.302542, 3.231003 ], [ -2.463062, -0.171611, 4.511685 ], [ -1.987575, 1.560304, 4.723763 ], [ -0.743932, 0.248784, 4.771823 ], [ 0.231928, 1.875952, 3.563357 ], [ 0.75289, 1.411154, 1.923956 ], [ 2.612765, 2.938316, 2.408361 ], [ 4.584956, 3.43054, 0.969214 ], [ 4.190886, 4.568383, -1.369153 ], [ 1.783942, 5.171369, -2.136713 ], [ -0.270781, 4.669501, -0.587102 ], [ -2.373469, -0.396474, -1.074385 ], [ -0.745723, 1.256226, -2.631416 ], [ -0.972337, 2.991116, -2.027828 ], [ -2.246401, 1.749428, -1.767727 ], [ 1.596192, 1.154861, -0.055198 ], [ 1.173258, 1.671508, -1.711932 ], [ 0.794876, -0.063805, -1.195305 ], [ -2.580233, 2.822037, 3.034555 ], [ -5.172902, 1.400822, 2.179983 ], [ -4.631188, 0.316476, 4.461904 ], [ -5.788624, 1.6801, 4.555792 ], [ -4.09284, 1.967569, 5.089569 ], [ -4.130447, -1.399771, -0.0952 ], [ -5.425775, -1.078548, 1.113626 ], [ -4.512815, 0.315358, 0.386233 ], [ -3.355055, -3.229648, 1.257709 ], [ -1.663886, -2.672371, 1.237774 ], [ -1.546489, -4.202527, 3.12086 ], [ -3.401858, -4.164785, 3.327018 ], [ -2.347285, -2.836665, 4.040799 ], [ 5.122477, 4.276054, -6.358186 ], [ 6.020573, 4.437877, -5.149687 ], [ 7.012706, 3.326598, -4.950842 ], [ 7.261525, 3.400462, -3.546235 ], [ 6.130412, 3.90937, -2.979033 ], [ 5.917585, 3.943769, -1.808914 ], [ 5.273297, 4.367391, -3.93241 ], [ 5.591929, 4.704368, -7.245479 ], [ 4.914336, 3.224283, -6.566693 ], [ 4.161564, 4.766874, -6.197299 ], [ 6.510073, 5.417365, -5.176973 ], [ 7.932436, 3.470533, -5.516833 ], [ 6.605601, 2.335817, -5.172158 ], [ 8.954179, -7.492261, -0.131442 ], [ 7.498284, -7.906096, -0.174232 ], [ 6.52525, -6.816349, 0.1782 ], [ 5.394721, -7.56004, 0.632738 ], [ 5.883552, -8.733465, 1.131652 ], [ 5.243815, -9.519228, 1.753357 ], [ 7.204338, -8.880067, 0.828143 ], [ 9.263444, -7.075943, -1.091538 ], [ 9.133956, -6.733547, 0.633641 ], [ 9.593951, -8.344, 0.104881 ], [ 7.266655, -8.356514, -1.145316 ], [ 6.260559, -6.192762, -0.675017 ], [ 6.863002, -6.176936, 0.999073 ], [ -2.764423, -0.288459, -6.110544 ], [ -1.470368, 0.497149, -6.115344 ], [ -1.576817, 1.870397, -6.711906 ], [ -0.231879, 2.114067, -7.128977 ], [ 0.319092, 0.894655, -7.395981 ], [ 1.36959, 0.732772, -7.9327 ], [ -0.496145, -0.110377, -6.971319 ], [ -3.33936, -0.075324, -5.208023 ], [ -3.390053, -0.037899, -6.970866 ], [ -2.56876, -1.3607, -6.157741 ], [ -1.047411, 0.523947, -5.10588 ], [ -1.904837, 2.621752, -5.994622 ], [ -2.220078, 1.912367, -7.59608 ], [ -10.830226, 2.634614, 3.52589 ], [ -9.635344, 1.705331, 3.489697 ], [ -8.330876, 2.373626, 3.158048 ], [ -7.572924, 1.289463, 2.619534 ], [ -8.469855, 0.419238, 2.077145 ], [ -8.181684, -0.507946, 1.390296 ], [ -9.745627, 0.757613, 2.424091 ], [ -10.945146, 3.073888, 4.518294 ], [ -10.724444, 3.45295, 2.809906 ], [ -11.746751, 2.100417, 3.269541 ], [ -9.573906, 1.139634, 4.425708 ], [ -7.837011, 2.798864, 4.030445 ], [ -8.41932, 3.142805, 2.385837 ] ]

[ false, false, false ]

C38H65BCl2NO16P2

BC38Cl2H65NO16P2

A65B38C16D2E2FG

[ "B", "C", "Cl", "H", "N", "O", "P" ]

[ 0.008, 0.304, 0.016, 0.52, 0.008, 0.128, 0.016 ]

[ 6, 6, 8, 6, 6, 8, 6, 15, 6, 6, 6, 8, 6, 6, 6, 6, 6, 6, 5, 8, 7, 6, 6, 6, 17, 6, 6, 17, 15, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 8, 6, 8, 8, 1, 1, 1, 1, 1, 1, 6, 6, 6, 8, 6, 8, 8, 1, 1, 1, 1, 1, 1, 6, 6, 6, 8, 6, 8, 8, 1, 1, 1, 1, 1, 1, 6, 6, 6, 8, 6, 8, 8, 1, 1, 1, 1, 1, 1 ]

125

7

0

[ 0, 0, 0 ]

[ "OMol25_train_data0024_959866" ]

null

data/MD/1145/MD_1020379665656149327631145.json

null

{"basis_set": "def2-TZVPD", "charge": -1, "composition": "B1C38Cl2H65N1O16P2", "data_id": "elytes", "homo_energy": [-3.583304157232776], "homo_lumo_gap": [5.497870066521231], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [249.000015662798, 249.000015662798, 498.000031325596], "lowdin_charges": [-0.059718, -0.247707, -0.203918, -0.170177, -0.203427, -0.217713, -0.3364, 0.478954, -0.265318, -0.218779, -0.381041, 0.024858, -0.13328, -0.046652, -0.069297, -0.09222, -0.074291, -0.03688, -0.603023, 0.005049, -0.151092, -0.158065, -0.086391, -0.730472, 0.604916, -0.667637, -0.193387, 0.473316, 0.874721, -0.321028, -0.439668, -0.189967, 0.052908, 0.089324, 0.071865, 0.112566, 0.097825, 0.130589, 0.126993, 0.122392, 0.129892, 0.085197, 0.08722, -0.004067, 0.037289, 0.037428, 0.106996, 0.056334, 0.101164, 0.089173, 0.052564, 0.086538, 0.102889, 0.070741, 0.07133, 0.080117, 0.062987, 0.069526, 0.088704, 0.094187, 0.061127, 0.046352, 0.051825, 0.046587, 0.076183, 0.023272, 0.024869, 0.00938, 0.064583, 0.053749, 0.056646, 0.056921, 0.031651, -0.015295, -0.337996, -0.105005, 0.065725, -0.525736, 0.145609, 0.088292, 0.085938, 0.087137, 0.09145, 0.158595, 0.139076, 0.14072, -0.019383, -0.340795, -0.110629, 0.048319, -0.543716, 0.168045, 0.082369, 0.087134, 0.085118, 0.087997, 0.15975, 0.145168, 0.136655, -0.014535, -0.334475, -0.102633, 0.059415, -0.548418, 0.15466, 0.084392, 0.089698, 0.082376, 0.089872, 0.151275, 0.142858, 0.136824, -0.02229, -0.337856, -0.126709, 0.031474, -0.53664, 0.163482, 0.079121, 0.085225, 0.083828, 0.085721, 0.159429, 0.122989, 0.138302], "mulliken_charges": [-0.841389, -0.047107, -0.404303, -0.395153, -0.324655, -0.221581, -2.414638, 2.704071, -1.676887, 0.794968, -0.783046, -0.654881, 0.414437, -0.25079, -0.759598, -0.160126, -0.840755, -0.146061, 0.011814, -0.882313, 1.264495, -1.709188, -0.935745, -0.76344, -0.224773, 0.078199, -1.090668, -0.249883, 0.490854, -1.392481, -0.480729, -0.988577, 0.284635, 0.236928, 0.259385, 0.305273, 0.021821, 0.283309, 0.12754, 0.057851, 0.390632, 0.248313, 0.71384, 0.267512, 0.349435, 0.5182, 0.732106, -0.985985, 0.305949, 0.374807, 0.491234, 0.289775, 0.636153, 0.182356, 0.52902, 0.157666, 0.280036, -0.126247, 0.532672, 0.167448, 0.712509, 0.371312, 0.076329, 0.260057, 0.324613, 0.314348, 0.362894, 0.325864, 0.510199, 0.294917, 0.191469, 0.350565, 0.240978, -1.376408, 0.496367, -0.594876, -0.341274, 0.63341, -0.534319, -0.284307, 0.370683, 0.328108, 0.35671, 0.271592, 0.295019, 0.325438, -1.387913, 0.524458, -0.635035, -0.193249, 0.555593, -0.53365, -0.367392, 0.362872, 0.334051, 0.357327, 0.305171, 0.329164, 0.349609, -1.39872, 0.738117, -0.512081, -0.318509, 0.623097, -0.548711, -0.385328, 0.354571, 0.340624, 0.353938, 0.117543, 0.314738, 0.316928, -1.410799, 0.578071, -0.624863, -0.085109, 0.483526, -0.525051, -0.388915, 0.351927, 0.346519, 0.36237, 0.264461, 0.358328, 0.258389], "n_basis": 2883, "n_scf_steps": 2, "nl_energy": 50.36834581014093, "num_atoms": 125, "num_ecp_electrons": 0, "num_electrons": 498, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/hexahydrophosphate_mol2109_solv7_-1_1/step2/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["Old DensityContainer found on disk!Will remove this file -If you want to keep old densities, please start your calculation with a different basename.", "B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "10203796656561493276311455492249239019427107132927319481865939658655608565873122375294205916502749843999048303559839643335484374574636988599670594735272503", "id": "MD_1020379665656149327631145"}

PO_1000859337267882129145524

10008593372678821291455247341955378066247246388967617471070776413069770659971519995247937175534171025679337590002592686111353638595649537282220209675250133

2025-06-19T04:07:45

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-9,473.154882

[ [ -0.02424920702199214, 0.03923493434590255, -0.0008403394203926346 ], [ 0.15786260922168305, -0.24615563538978266, -0.11677622335018775 ], [ 0.10555232876634853, -0.031398365587514576, -0.34142046541400967 ], [ -0.15177320803682837, -0.21531879877489618, 0.09420239869607056 ], [ -0.04018063758176358, -0.04396823277744711, -0.055909156664795984 ], [ -0.16936428581194504, -0.017103185202562224, -0.0210023662838321 ], [ 0.11873216451610837, -0.026112794155418246, 0.03415798223999231 ], [ -0.17382026503567063, -0.0781165990908935, -0.09432519459228263 ], [ -0.01581454820127478, 0.12229807918056482, -0.21394207577268273 ], [ -0.10653922107794905, 0.14239109762996888, 0.03379185712230808 ], [ -0.06029119095604547, -0.12183301800579854, 0.06013605057963349 ], [ -0.08093478547778729, 0.17465227408119463, 0.16609348239052082 ], [ -0.09657809819565077, 0.07629857190890955, 0.03475792349673694 ], [ 0.11416933023696875, 0.0921705585591244, 0.03660011905025341 ], [ 0.1064891359846029, 0.10144319138514822, -0.004111965594890285 ], [ -0.0513369635694459, -0.03216943948353632, 0.1188341858972159 ], [ 0.10938640951068189, -0.011428605832926413, -0.1336945462215597 ], [ 0.22712078023696655, -0.05680914568301358, 0.0748447672281275 ], [ 0.03156965249299296, 0.13192511289297623, 0.3286036180358415 ] ]

null

0.358741

0.197712

null

CO_4408741305396646619485087

4408741305396646619485087304614520381318762669925428442496079417746172530986082397989966898359707077892189131140529903682877841637588103450026985311691851

2103902324175433325255722178403899020509750801560790887375384485664110593798944376766321661854566248905447242887323773182271874177203121157868828013800860

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 1.952788, 0.191036, 0.554699 ], [ 0.825468, 0.067077, -0.471735 ], [ -0.095475, -1.122994, -0.191146 ], [ -0.319176, -1.204086, 1.206972 ], [ -1.362219, -0.701444, -0.925814 ], [ -1.41168, 0.775546, -0.558064 ], [ -0.051623, 1.200638, -0.622296 ], [ 2.500279, 1.133568, 0.469222 ], [ 1.605657, 0.069071, 1.5821 ], [ 2.660407, -0.622667, 0.34738 ], [ 1.29238, -0.073536, -1.455488 ], [ 0.225725, 2.07533, 1.866487 ], [ 0.350633, -2.051946, -0.570088 ], [ -1.016518, -1.854084, 1.355713 ], [ -2.248357, -1.272392, -0.62994 ], [ -1.214568, -0.812333, -2.005893 ], [ -1.806869, 0.914646, 0.45939 ], [ -2.013753, 1.376537, -1.248254 ], [ 0.127072, 2.079902, 1.12716 ] ]

[ false, false, false ]

C5H12O2

A12B5C2

[ "C", "H", "O" ]

[ 0.2631578947368421, 0.631578947368421, 0.10526315789473684 ]

[ 6, 6, 6, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

19

3

0

[ 0, 0, 0 ]

[ "OMol25_train_data0031_909587" ]

null

data/MD/4161/MD_1241817599484040525084161.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C5H12O2", "data_id": "trans1x", "homo_energy": [-9.575931644449053, -9.575931644449053], "homo_lumo_gap": [10.364245497574972, 10.364245497574972], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [28.999995535565, 28.999995534454, 57.999991070019], "lowdin_charges": [-0.056841, -0.333355, -0.342804, -0.028196, -0.108166, -0.202356, -0.173879, 0.081426, 0.062336, 0.086137, 0.146122, 0.076959, 0.151919, 0.102012, 0.120601, 0.12457, 0.111073, 0.12365, 0.058792], "lowdin_spins": [-4e-06, 1.1e-05, -0.0, -1e-06, -3e-06, 2e-06, -1e-06, 0.0, 0.0, 0.0, -4e-06, -2e-06, -0.0, 1e-06, 1e-06, 1e-06, -0.0, -1e-06, 1e-06], "mulliken_charges": [-1.503215, 0.293289, 0.056803, -0.538031, -0.720325, -0.378217, -0.447569, 0.365286, 0.353431, 0.382849, 0.258219, 0.257334, 0.360751, 0.322798, 0.372951, 0.288701, 0.252686, 0.337508, -0.315248], "mulliken_spins": [-1.1e-05, 3.3e-05, 1e-06, -1e-06, -1e-05, 2e-06, -5e-06, -0.0, 3e-06, -2e-06, -1.8e-05, -8e-06, -0.0, 1e-06, 3e-06, 5e-06, 1e-06, -2e-06, 7e-06], "n_basis": 373, "n_scf_steps": 14, "nbo_charges": [-0.63233, 0.08674, 0.06663, -0.72276, -0.45255, -0.06847, -0.53896, 0.22141, 0.23323, 0.20995, 0.17507, -0.04169, 0.17407, 0.47091, 0.21123, 0.21295, 0.1775, 0.18986, 0.02721], "nbo_spins": [-1e-05, 2e-05, 0.0, 0.0, -1e-05, 0.0, 0.0, 0.0, 0.0, 0.0, -1e-05, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nl_energy": 5.961563064932628, "num_atoms": 19, "num_ecp_electrons": 0, "num_electrons": 58, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "trans1x/t1x_rxn9477_5130_3081_0_1/orca.tar.zst", "spin": 1, "unrestricted": true, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "12418175994840405250841616993378264709461389099539397565451598324908025753409203493847443759146810309816919457191058099206728191535450885970140355486397439", "id": "MD_1241817599484040525084161"}

PO_1000859602842475078746248

10008596028424750787462488578323908036067532389736606833474779900097230287029761438256442140216596780947060480587809693025601881342163104171146987672788731

2025-06-19T04:07:51

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-55,251.094236

[ [ 0.7475279886113616, -0.7123959695765414, 0.6415987360932399 ], [ -3.2812047686228625, 0.49111683900518766, 3.3195996720807743 ], [ 0.5586681573475368, 0.6199954515333884, -2.381053359517398 ], [ 0.8432390079117327, -1.1979586596932192, 0.9132200189241071 ], [ -1.1000926444052201, -1.248903427156966, -1.8927741444404647 ], [ 1.1438074692360454, 3.1690084516780876, -1.0443254126455939 ], [ 0.15841889314346785, -0.2800337273186015, -0.03561615779647707 ], [ -0.1635126088432496, 0.4345704086629394, 2.779524911440082 ], [ 0.39318993998975355, -0.2160478094200379, -0.39339115453827866 ], [ 0.30968040019067883, -0.7909272362164526, -1.503517015563858 ], [ -0.09392111998908563, 0.06593928796112969, -0.12413420693016464 ], [ 0.20214148270642374, 0.2671485400132701, -0.026636630752868973 ], [ -0.36115337512757906, 0.1128650609272858, 0.15572633086647614 ], [ -0.3044122608393262, 0.332119499029019, -0.10387098143869108 ], [ 0.07084983825793513, -0.19522032958638053, 0.19561998189180774 ], [ -0.21938052501023902, 0.2781153756837241, -0.33664973171762325 ], [ -0.22488654284395224, 0.5375358475001671, 0.13327499357616845 ], [ 0.5718291726207415, -0.5742958377570048, -0.23710288332263774 ], [ 0.17350890441943778, -0.18333437588875137, -0.6472790747343898 ], [ -0.4603506048884164, 0.19808160766549612, 2.0322517191711538 ], [ -0.3058013765597084, -1.7125012841600793, 0.7584333749116424 ], [ 1.0070610233326656, 0.7906009632007635, -2.026713871077912 ], [ -0.5158704965053375, 0.4405418476258885, 0.3647779109485187 ], [ -0.1936657890761682, -0.13539044599420375, -0.35619402528910477 ], [ -0.2222172747633525, 0.10183441047157261, 0.08915347161672464 ], [ 0.21893423288996075, 0.17660631263063287, -0.4516715369828179 ], [ 0.38665923462512836, 0.1363987298857139, -0.41016508424526055 ], [ 0.009055991657371637, 0.2260195252481568, -0.006279200034485682 ], [ -0.18792271551316786, 0.0014739107090144467, 0.43600935236633226 ], [ -0.01148167340616379, -0.08527732762151129, 0.17334985596592692 ], [ -0.2169541747745747, -0.43885278698816754, 0.17829732730690334 ], [ -1.37361186431033, -0.5798470041656235, -0.4807624401537814 ], [ 1.3069360580822633, 0.22381871219875135, -0.7183106385774227 ], [ 0.8766379490194025, 1.5960172409950995, 0.26166967303098065 ], [ 0.12673714054421767, -0.24785621457053197, 0.07539991986443632 ], [ 0.11202204755940445, 0.034286023187047605, 0.24366408197304762 ], [ -0.14911689831713537, -0.13577780842559636, 0.23704554771783182 ], [ -0.04700984804584905, 0.40716635498081205, -0.3161297558451669 ], [ -0.24145673832112163, -0.2865477719334894, -0.056995499254149484 ], [ 0.09404515001490787, 0.04708610697134422, -0.14572098500648004 ], [ 0.011727368042722107, -0.16077515510168788, 0.6814919243199676 ], [ -0.06256420058764599, -0.17927784328218463, -0.008959472437442804 ], [ -0.4651519861367887, -0.45854841570309635, -0.2650327276407652 ], [ -1.528299777953981, 0.6433778881925034, 0.6956647716073118 ], [ 0.757440260529924, -0.7192285224749878, -0.8770689687857547 ], [ 0.324078887508416, -0.8711088426775656, 0.691258671788664 ], [ -0.09163818589853666, -0.19209772456231108, 0.10117852200583352 ], [ 0.33221668673581994, 0.5349221666740921, -0.2741857527387366 ], [ 0.34649371513108934, 0.39684748877776527, 0.42819664344707425 ], [ 0.1565626079435686, -0.6988325766283537, -0.366595012533295 ], [ 0.007272365838271225, -0.18534446449131825, 0.2491094217675941 ], [ 0.11922926163867203, 0.5890342763602772, 0.5441445087185014 ], [ -0.02007167829156149, 0.36942939687132226, -0.1878194600024502 ], [ 0.1208007714310242, -0.5997504294536649, 0.21606323604016506 ], [ -0.14468220782918526, -0.1566368099863802, 0.38684882778649093 ], [ 0.15353888755451417, 0.7681716345551705, -0.043388860347538666 ], [ 0.16375393260410526, 0.2005001417469627, -0.5378782670449226 ], [ 0.015706921814854405, -0.23147139564522376, -0.38797486821163835 ], [ 0.3515238217338802, 0.041705764669600146, -0.1502797569423195 ], [ -0.3394710548506095, 0.035033905730811554, 0.3002989068486244 ], [ 0.16681832784822828, -0.8408653652948361, 0.09736192476431096 ], [ 0.9057582141906746, -0.3686416622255632, -0.5769638202859273 ], [ 0.08479678840455075, 0.29581176585224206, -0.7422481764507795 ], [ -0.43294752822556376, 0.42245392983854363, 0.5862282770032837 ], [ -0.17999039886585744, -0.13208709240431127, 0.24952270092080026 ], [ -0.1321609859147203, 0.09658020650040147, 0.1733927933919475 ], [ -0.14892216294906374, -1.0369851182566963, 0.5004023273479841 ], [ -0.022662681986049538, 0.11180108693711666, 0.2671688003077038 ], [ 0.06958927770527909, 0.072992904325998, 0.019362156609847036 ], [ 0.018267843600094518, 0.24353809790867592, -0.03950382033471867 ], [ 0.009828351105070656, 0.0970981809822039, -0.153242130805335 ], [ -0.18376822386879374, 0.2451739367069583, -0.8698765642618093 ] ]

null

4.693319

0.888015

null

CO_3717477314270161501760642

37174773142701615017606428219768803093681341676676991051732368207461741961854432680696007598964739016363869857421860849447902439172827435093233631626651

7660013083802929991888479596838078432332878817205153613643772675729578660486520692589966168671625642350723930997816267480997709600316147096875172485475607

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 17.34508, -23.21167, -24.22798 ], [ 21.37913, -26.59547, -23.70803 ], [ 20.2132, -26.23319, -22.77501 ], [ 19.14513, -25.25772, -23.24438 ], [ 20.79463, -25.61249, -21.36815 ], [ 19.4492, -27.63298, -22.31422 ], [ 21.92339, -25.25295, -16.91345 ], [ 21.77875, -24.7063, -18.34206 ], [ 22.57732, -23.43638, -18.51596 ], [ 22.20872, -25.73214, -19.13593 ], [ 21.51728, -24.63172, -16.11517 ], [ 22.97498, -25.44676, -16.702 ], [ 21.48452, -26.25057, -16.89764 ], [ 20.71465, -24.53977, -18.50956 ], [ 23.64138, -23.67082, -18.48575 ], [ 22.38168, -22.73204, -17.70741 ], [ 22.42495, -23.0591, -19.52717 ], [ 21.6519, -25.65763, -19.91439 ], [ 17.61451, -24.94128, -19.76844 ], [ 16.45443, -24.12688, -20.38089 ], [ 15.45882, -23.6017, -19.34811 ], [ 16.91617, -22.98368, -21.01419 ], [ 18.27167, -24.42711, -19.0671 ], [ 18.31998, -25.19477, -20.55974 ], [ 17.30939, -25.89043, -19.32785 ], [ 15.90398, -24.7632, -21.07385 ], [ 14.6488, -22.96467, -19.7033 ], [ 15.98559, -23.14293, -18.51136 ], [ 14.96446, -24.48822, -18.95088 ], [ 17.04838, -22.27144, -20.38424 ], [ 15.65534, -27.64014, -22.84939 ], [ 15.91832, -26.75973, -24.02429 ], [ 15.38944, -27.3325, -25.33632 ], [ 15.2066, -25.53956, -23.82668 ], [ 15.93494, -27.12285, -21.9316 ], [ 16.16475, -28.59742, -22.95991 ], [ 14.58412, -27.84099, -22.83386 ], [ 16.9883, -26.55472, -24.05903 ], [ 16.06658, -28.11326, -25.68274 ], [ 15.46193, -26.53454, -26.07532 ], [ 14.35288, -27.66449, -25.39489 ], [ 14.26587, -25.70615, -23.73253 ], [ 21.8035, -28.98193, -19.85712 ], [ 20.32548, -29.22936, -19.67373 ], [ 19.51687, -28.01464, -19.10844 ], [ 19.66897, -29.61323, -20.88017 ], [ 22.27799, -29.85331, -20.30839 ], [ 22.2337, -28.83131, -18.867 ], [ 21.93378, -28.18621, -20.59058 ], [ 20.15959, -29.97648, -18.8976 ], [ 18.4587, -28.27594, -19.09836 ], [ 19.61779, -27.24342, -19.87207 ], [ 19.86302, -27.73988, -18.11206 ], [ 19.3722, -28.80046, -21.29601 ], [ 23.07486, -25.10294, -26.28311 ], [ 22.30837, -24.69752, -25.17569 ], [ 22.40761, -25.53242, -27.03038 ], [ 23.62059, -24.22194, -26.62093 ], [ 23.75743, -25.89848, -25.98423 ], [ 22.09686, -25.49641, -24.68718 ], [ 22.3918, -29.62125, -24.32181 ], [ 22.95226, -28.39393, -24.66507 ], [ 22.84211, -30.45204, -24.86505 ], [ 22.63481, -29.94531, -23.30986 ], [ 21.31981, -29.6379, -24.51844 ], [ 22.43134, -27.71159, -24.23537 ], [ 19.96141, -22.18728, -21.55744 ], [ 19.63384, -21.70262, -22.8554 ], [ 21.02154, -22.43385, -21.49909 ], [ 19.69795, -21.48542, -20.76618 ], [ 19.40728, -23.10701, -21.37 ], [ 20.31856, -21.03872, -22.96496 ] ]

[ false, false, false ]

C15H44F2O9PSn

C15F2H44O9PSn

A44B15C9D2EF

[ "C", "F", "H", "O", "P", "Sn" ]

[ 0.20833333333333334, 0.027777777777777776, 0.6111111111111112, 0.125, 0.013888888888888888, 0.013888888888888888 ]

[ 50, 8, 15, 8, 9, 9, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 6, 8, 1, 1, 1, 1, 6, 8, 1, 1, 1, 1, 6, 8, 1, 1, 1, 1 ]

72

6

0

[ 0, 0, 0 ]

[ "OMol25_train_data0012_944427" ]

null

data/MD/3636/MD_4957975151286502787203636.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C15F2H44O9P1Sn1", "data_id": "elytes", "homo_energy": [-7.861968072932233, -8.90710298735613], "homo_lumo_gap": [6.007811440617873, 7.173411160971645], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [131.000043632819, 130.000037767962, 261.000081400781], "lowdin_charges": [1.143965, -0.290215, 0.495353, -0.440235, -0.156966, -0.153601, -0.049174, -0.546217, -0.045188, -0.037496, 0.076297, 0.081807, 0.062893, 0.122321, 0.085434, 0.081288, 0.061693, 0.034039, -0.037857, -0.492726, -0.055449, -0.155681, 0.077214, 0.040921, 0.078588, 0.119812, 0.083588, 0.084642, 0.079817, 0.095113, -0.048865, -0.508298, -0.049125, -0.157401, 0.075315, 0.095747, 0.086131, 0.112484, 0.086692, 0.07558, 0.085117, 0.095665, -0.044621, -0.472352, -0.0494, -0.065224, 0.076951, 0.084548, 0.069749, 0.126641, 0.077696, 0.035245, 0.075692, 0.004355, -0.171472, -0.151203, 0.073749, 0.073185, 0.073462, -0.019954, -0.189642, -0.130221, 0.069279, 0.066688, 0.077458, -0.01605, -0.15778, -0.207119, 0.082819, 0.085919, 0.042901, 0.085677], "lowdin_spins": [0.863202, 5.4e-05, 0.001046, 0.023936, 0.00034, 0.000139, 0.0, 2e-06, 1e-06, 1.8e-05, 0.0, 0.0, 0.0, 2e-06, -0.0, 0.0, 2e-06, 1.2e-05, 0.000419, 0.006464, 0.000731, 0.061667, 5.1e-05, 3e-05, 0.000125, 0.002028, 0.0, 0.000121, 0.000333, 0.001273, 0.00014, 0.002629, 0.000975, 0.012863, 1.1e-05, 1e-05, 8.2e-05, 0.002191, 2.4e-05, 0.001124, 2.6e-05, 4e-05, 1e-06, 1e-06, 7e-06, 4e-06, 0.0, 0.0, 1e-06, 0.0, 3e-06, 6e-06, 0.0, 6e-06, -2e-06, 0.000912, 1e-06, 1e-06, 3e-06, -7e-06, -1e-06, -9e-06, -0.0, -0.0, 0.0, -5e-06, 0.001577, 0.014069, -1.2e-05, 8e-05, 0.001147, 0.000105], "mulliken_charges": [0.906354, -0.943905, 0.136996, -0.208241, -0.153343, -0.3062, -1.49587, 1.66776, -1.335283, -0.553699, 0.387706, 0.333537, 0.286627, -0.479236, 0.334593, 0.373094, 0.219254, 0.533343, -0.92994, 0.892348, -1.727001, -0.427451, 0.325232, -0.169426, 0.528847, -0.17712, 0.376556, 0.447439, 0.424921, 0.34344, -1.427351, 1.068567, -1.576732, -0.518956, 0.207181, 0.401035, 0.455424, -0.091969, 0.414505, 0.376144, 0.361024, 0.321353, -0.888722, 0.129401, -0.803242, -0.636833, 0.361109, 0.352778, -0.055908, 0.368986, 0.340267, -0.089986, 0.471134, 0.508958, -0.592743, -0.452476, 0.236435, 0.22998, 0.246915, 0.487957, -0.600686, -0.581946, 0.300294, 0.181087, 0.249015, 0.61611, -0.251672, -0.494551, 0.370892, 0.377586, -0.259669, 0.277975], "mulliken_spins": [1.047605, -0.002178, -0.015769, -0.051631, -0.001689, -0.001615, -3.8e-05, 7.3e-05, 8e-06, 8e-06, 6e-06, -1e-06, 2e-06, 3.3e-05, 2e-06, -4e-06, -5.6e-05, 0.000119, -0.019183, 0.014434, -0.006718, -0.025306, 0.001259, 0.014338, 0.001741, 6.1e-05, 0.001876, 0.000821, 0.000892, 0.007317, 0.001853, -0.004121, -0.019725, 0.006251, 0.001255, -0.000223, 0.000303, 0.024618, 0.000654, 0.004464, 0.001591, -0.000873, 2.6e-05, -6.2e-05, 5.5e-05, -3.7e-05, -6e-06, -1e-06, 6e-06, 9e-06, -9.8e-05, 0.000882, 1.4e-05, 7.9e-05, 9e-06, 0.001062, 3.6e-05, -3.8e-05, 0.000121, 0.00115, 2.5e-05, 9.1e-05, 8e-06, -4e-06, 9e-06, 0.000433, -0.003695, 0.007388, 0.000503, -0.002368, 0.011726, 0.000222], "n_basis": 1490, "n_scf_steps": 25, "nl_energy": 27.225620103032405, "num_atoms": 72, "num_ecp_electrons": 28, "num_electrons": 261, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.752531, "s_squared_dev": 0.002531, "source": "electrolytes_redox/1569_F2O2P-1_3_group_2_shell_8_0_2/orca.tar.zst", "spin": 2, "unrestricted": true, "warnings": ["Old DensityContainer found on disk!Will remove this file -If you want to keep old densities, please start your calculation with a different basename.", "B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "your system is open-shell and RHF/RKS was chosenWILL SWITCH to UHF/UKS", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "495797515128650278720363613290941862323934741782331586772459243812151447998293951096521133579135878191789646860835473990606531843129890549450304574924864", "id": "MD_4957975151286502787203636"}

PO_1000859716387753519238166

10008597163877535192381663722144160638610964197365364746672540232785827230750198616370587176022238582692329753612102532267209739004426671384624574009786144

2025-06-19T04:08:11

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-157,515.427086

[ [ -1.159468471144988, -0.2881627847946001, 1.0260528896373942 ], [ -0.0018367962364719684, 0.4126789034170458, 0.0680151968095724 ], [ -1.3554269130823853, 0.20693504780059838, -2.8406083107617235 ], [ 0.030964466185405094, 1.1385602586659984, -1.4336108750811674 ], [ 0.9682657476603866, -1.5542723441324435, 2.3297541397451966 ], [ 2.3567531932269192, -0.5010541534704231, 3.7082626703942183 ], [ -0.9358971505110091, 1.0349978610519175, -1.224370061792232 ], [ -0.08451895497606086, -0.412009593791796, -0.051559672542014774 ], [ 0.6228695337072095, 0.17377969302473628, -0.33283585984565645 ], [ -0.2099689497589367, 0.019942454636963116, 0.06654324013910738 ], [ 0.43902854761348276, 0.007650729407922981, -0.27077179028253245 ], [ -0.13763579055370959, -0.1166095130086804, -0.26383217664040376 ], [ -0.07908698491895796, -0.020773795195614914, 0.006461131307851802 ], [ -0.35157920330013664, -0.11436895070141398, -0.009677118805757551 ], [ 0.1306910861269389, -0.07003793524064353, 0.14054273142840154 ], [ -0.09287272688524491, 0.0035817526611203387, 0.1483486526348036 ], [ -0.3610481141562448, 0.18204717870534246, -0.36869863787589946 ], [ 0.10920725502893863, -0.3581218385843269, -0.5134974195311789 ], [ -0.06281575733985262, 0.18184231319005398, -0.3944099285314753 ], [ -0.9399213386373758, 0.09488620934423977, -0.6155767533083034 ], [ -0.49069918897627873, 1.3425398231605716, 1.168016618467774 ], [ -1.4130918762279858, -2.514031236389918, -0.035887306356245166 ], [ -2.236038142381735, -0.6002998742405267, -0.6368553075144785 ], [ 2.1298628866946525, -1.6356964105785967, 0.32282804572644 ], [ 2.0368610389989437, 2.460289776963321, 1.2180562547065943 ], [ -1.770195455039787, 1.428732155043891, -1.545451711276145 ], [ 1.4427399889179418, -0.3049601629641753, -0.1497142684705255 ], [ 0.10589305138289005, -0.648915993396081, 0.6501970713535062 ], [ 1.1132104137200018, -1.1278097556317945, -0.14124171158636245 ], [ -0.24119155472113604, 0.7621953104958478, -1.187533349811295 ], [ -0.31069053527660423, -0.16221116774725663, 0.3589690171396425 ], [ -0.3192586857834885, -0.12176508945517198, -0.32724792665906804 ], [ 0.5296294475746702, -0.021317634977163834, 0.37884220625223475 ], [ 0.1977019585441671, 0.12857013154772493, -0.07120645029320762 ], [ 0.48796291794226015, 0.22052230058791608, -0.17501330841423687 ], [ -0.3876444300085149, 0.8423745001198074, 0.2088477430080959 ], [ 0.06222635760686153, 0.12854344349490499, -0.28561944935630496 ], [ -0.2023065989638513, -0.24459399863431186, 0.6075513627195591 ], [ -1.1634833518772116, 0.09502273493236499, -0.4069781502152609 ], [ -2.220216189402799, -0.35845952729891006, -1.535295184538903 ], [ 2.7889137581377303, 0.7018135138575888, 0.31839942304240654 ], [ 1.6186728267358903, -0.7879315408539624, 0.8614843800685087 ], [ 0.6914501675665089, 0.5445393787716893, -0.8091954397710167 ], [ -2.4155300043071506, -0.7738875572667471, 1.0280837527550657 ], [ 0.15753165679788872, 0.15933600571002657, -0.883743964470636 ], [ -0.24478749987277332, -0.698489488596726, -0.35753058765692053 ], [ -0.16442226521008022, 0.2083371733039545, 0.27630974121990887 ], [ 0.32314804524994406, 0.38864726316091347, 0.844026228336821 ], [ 0.7776670791978973, 0.5463705700028484, 0.041504447276940915 ], [ -0.024302583127632057, -0.8360105050966897, 0.3744229423844118 ], [ 0.32116988975104044, -0.12580053901423166, -0.40523648480290636 ], [ -0.3440632511300578, 0.09814359160615337, -0.3582629407364232 ], [ 0.07431820526112097, 0.23396937682034516, -0.08737812475042578 ], [ 0.36129128911151576, 0.22889494439572233, 0.06135660476409315 ], [ -0.41280303628700216, 0.25822948532056045, 0.301314235563326 ], [ 0.2527560690773826, 0.01531714254630856, 0.28375020579549887 ], [ -0.3479331216330861, -0.16878069677253518, 0.21775934150107742 ], [ -0.40830674216267765, -2.0903832347314664, 1.6918578439045384 ], [ -0.16283764279061996, 2.0963581703949776, -0.31782365015719444 ], [ -0.9869825573282482, -1.8206969128631467, 0.4563741364403095 ], [ 1.2243961842023139, -0.9601758737995111, 1.6717292928067748 ], [ 0.19386628371575398, 0.03814895171101869, -1.6132971124201845 ], [ -0.9738834028017535, -0.3744785810610037, -1.4732591400023431 ], [ 0.17422855624836905, -0.07844755151468784, -1.0991863818948178 ], [ -0.8507481723689556, -0.4940971591696177, 2.631484585519553 ], [ -0.6096199696344751, 1.150805035547785, -0.6459263658375076 ], [ 0.10422394250720016, 0.4624562871137045, 0.1527424111573497 ], [ 0.08552502771868613, 0.1152337156036746, -0.6708145948872332 ], [ -0.03736677064850539, 0.5268983701694278, 0.05402248102324625 ], [ -0.25643027861513157, -0.02252276254149634, -0.45273407115510855 ], [ 0.44745148220290343, 0.1434309032486055, -0.18339011740947744 ], [ -0.10659007750230154, -0.5269886673192387, -0.3729851299664948 ], [ 0.43322973252975633, 0.2516913237562071, -0.19511789682873631 ], [ -0.1965892878564633, -0.27086280734128265, -0.0002725883776466379 ], [ 0.014637188553171133, 0.2305944951351298, -0.012312294055876322 ], [ -0.45153125758379514, 0.2344469849794815, -0.13474401918880932 ], [ 0.4985273245156639, -0.22436795129734474, 0.23044557682883576 ], [ 0.37434087276533534, 0.7583144356704621, 0.012125529108203697 ], [ 0.47491852791721667, -0.10244633306994932, 0.15930875201446862 ], [ -0.3651693357232114, 0.336848529428995, 0.15151980009020646 ], [ 0.6614070305571639, -0.44904772600952614, 0.06205327092903498 ], [ 0.0750440277381031, 0.4656134477668587, -0.33028511962970025 ], [ -0.1028358552281597, 0.16412134327346675, -0.18913581349789937 ], [ 0.6785262594446583, 0.41541563724966823, -0.04483983681463076 ], [ -0.7465863991408678, 0.6997612591600078, -0.8028470770562944 ], [ 0.9520670766179461, 0.09181934584089642, -0.6434789325543362 ], [ 1.2737351947770261, -0.712525296075274, -0.1201257025342604 ], [ -1.7109654612822878, -1.6110924427157471, 2.5131626148326256 ], [ 0.5854547862701087, 0.2685534423082491, -2.1552207534831154 ], [ -1.3204080740172313, 0.8990831156616592, -1.9546403418894245 ], [ -1.0405029018663559, -0.3047533948324045, 0.9190375516402544 ], [ 1.4321987222747286, 0.31167141120635516, -0.22696466284127986 ], [ -1.4923916970826314, 0.7234353103615929, 1.5115625636029018 ], [ 0.5303478652739914, 0.20328793769220604, 0.13784389565922478 ], [ 0.20606164399106655, 0.0899628035306617, 0.19173694733960428 ], [ 0.10762006150612385, -0.6470841851001169, 0.5676530322861223 ], [ -0.19663556771684473, -0.3579295200534085, 0.0421348818194702 ], [ 0.2033973124289075, -0.09633245498115955, -0.0040035164553964605 ], [ 0.7984134664317531, 0.20015803073460975, 0.15111932503170578 ], [ -0.5581340363366679, 0.04802414831920877, -0.1129661052891186 ], [ 0.023489394558663196, 0.21096293831579574, -0.027275652780602375 ], [ -0.14423319033935117, 0.11448989540321079, 0.2766178108238479 ], [ 0.0643564138919505, 0.00415104636587905, -0.24517727914131918 ], [ 0.5789889241320846, 0.07158815629722025, -0.04656941804121907 ], [ 0.25485969441998707, 0.45354731114614455, 0.3307596938868783 ], [ 0.3548684672436463, -0.30982031963523204, -0.15909514474777478 ], [ -0.34625197999369706, 0.12089703354061758, -0.023028241460995764 ], [ -0.5183224549304127, -0.40606232320037944, -0.47863546919271777 ], [ 0.31032528433406054, -0.24310995777808056, 0.038308103008663726 ], [ 0.37686595336981343, -0.04450291943105393, -0.039758513833017824 ], [ -0.06551104498640016, 0.02416168666380414, 0.1003435819024854 ], [ -1.2926877232004303, 0.7834024394508342, -0.3254373042547452 ], [ -0.36587474363955863, 0.5353911873480245, -0.5979551308253349 ], [ 0.5029960564120279, -0.7002621615155362, 0.3130062766459569 ], [ -0.7932125357220877, 0.7886799376183972, -0.6419100452874057 ], [ -0.12075408019410608, -1.5270308356043891, 1.8185626399685564 ], [ 1.6017676679136938, 0.7106895282801438, -0.35508932502179996 ], [ 0.5425178230481612, 0.04978674251286917, 0.46307803132689546 ], [ -0.607373390945359, -1.399503440733125, -0.4758807376366136 ], [ 0.2798291703357156, -0.353035424818072, -0.3158284225320167 ], [ 0.2874050292139548, 0.16803913914302337, -0.17182765993591453 ], [ 0.33228595226019086, 0.293089481620472, -0.06324112067882508 ], [ 0.5395846569192531, -0.5357793725324904, 0.14751839193956068 ], [ -0.1630395258260172, -0.19577789905984258, 0.11897477382864124 ], [ -0.17965492130015911, 0.17959804849395705, 0.09497753493539247 ], [ -0.19441799107356775, -0.5277648319999023, -0.2118770169803961 ], [ -0.5758746494828838, 0.1563276605190322, 0.4216900550319145 ], [ 0.01107513054374645, -0.3652135587009092, 0.27328098146827956 ], [ -0.0775964134602062, 0.11810080437637145, -0.30351695122921385 ], [ 0.19069400497487515, 0.14259771149553843, -0.14499284853647884 ], [ -0.024729797661019768, 0.2699547964805989, 0.0746497233276533 ], [ -0.2706516683338091, -0.21512426909509286, 0.12684723518985838 ], [ -0.48407376416407294, -0.3622481509359354, 0.3041574644968929 ], [ -0.2144429781282111, 0.02958594341084349, -0.4834247148332569 ], [ 0.13223791332708765, 0.5607226231940029, 0.472396532636764 ], [ -0.007119745143146679, -0.044390665058595416, -0.07250609161685242 ], [ 0.5277789216462851, 0.7601509233745315, 0.07281868636269545 ], [ 0.38000681322769997, 0.5983400249975073, -0.552990132699406 ], [ -2.440970197825025, 2.938930028408278, -6.998531863893454 ], [ -0.6211612926384638, 3.5435126409285025, -7.110609498707384 ], [ -3.0298869233399333, 0.2865295685217394, 2.924548973171285 ], [ 0.947248109022629, -3.3601503428573216, 0.39248869726084074 ], [ 0.5865470938192447, -0.49937985096595694, 1.3833533121220176 ], [ 5.2436146763172555, -3.8406021937258763, 10.622920771987397 ], [ 0.5009210217387258, -0.4517928416390844, -1.4936339513794032 ], [ -0.0015175166219071742, 2.0026596565343264, -0.17474241696480422 ], [ -0.9183744640851227, -0.5139267937913844, 0.8710520212934305 ], [ 2.1371991187402504, 4.50650258734954, 2.290489534866583 ], [ 0.0819805046341393, 1.1119004365608718, 0.061360924217728735 ], [ 0.024193722611601506, 0.41266527656926677, -0.6332709323279364 ], [ 2.032248376736793, -1.1678361270122866, 0.32004276946248417 ], [ -0.37163360377715576, -0.41733013222951393, -0.37751551692130036 ], [ -5.282640220005966, -5.1576615084679736, -3.0016823309173413 ], [ -0.18084693623738354, 1.019666988813696, 0.3541188363496013 ], [ 0.6448190944668483, 0.33395701517443016, 0.7791224779627594 ], [ 1.1316151942847583, -0.30945013217424766, 0.5799517509162867 ], [ -2.717662416379953, 0.17625381436072762, -2.44731763494254 ], [ 2.2489336141004848, -0.7965688026190163, 1.1531899910194416 ], [ -0.2347726409303655, 0.9222166695160564, 2.267385034480092 ], [ 2.465154098821812, -2.3428986485348653, 1.1124946185461022 ], [ -0.42635192821227036, 1.1565390074049104, -0.5831668128169849 ], [ -1.365575315133027, 1.590763396978398, -0.18041581362689693 ], [ 0.0956530666307601, -0.5239491089335203, -0.6720065069803234 ] ]

null

12.453601

1.37628

null

CO_1893640057192389130472453

1893640057192389130472453205543327197085056550773111036110709905981222698667787766325124851809166606431284213041004526645213793993475514384403595082001635

9009313180384405149368902434970974400979296131239306462809118466036200496570210510471642284751480643270682372685568424684279969714373706140163116216883008

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -16.20257, 10.39201, 1.47593 ], [ -15.48384, 11.63993, 1.05194 ], [ -16.31191, 12.36137, 0.05417 ], [ -17.03929, 13.53592, 0.12518 ], [ -17.63627, 13.80872, -1.13937 ], [ -17.37862, 12.71581, -1.93474 ], [ -16.55806, 11.86957, -1.18376 ], [ -17.79976, 12.57822, -3.30962 ], [ -16.47978, 9.63707, 0.74019 ], [ -17.16584, 10.72899, 1.85888 ], [ -15.76542, 9.90467, 2.34743 ], [ -14.47815, 11.50293, 0.65456 ], [ -15.37861, 12.31558, 1.90078 ], [ -16.9256, 14.18121, 0.98371 ], [ -18.26022, 14.62336, -1.47618 ], [ -16.1457, 10.95709, -1.58841 ], [ -16.89613, 12.41616, -3.89723 ], [ -18.30801, 13.51412, -3.54176 ], [ -18.4781, 11.72608, -3.3522 ], [ -12.90086, 12.12017, -4.47164 ], [ -13.17379, 11.63554, -5.94527 ], [ -14.6134, 11.39747, -6.23487 ], [ -15.52931, 12.28276, -6.75913 ], [ -16.74256, 11.62517, -6.99897 ], [ -16.53164, 10.24312, -6.70336 ], [ -15.25283, 10.15632, -6.15117 ], [ -17.50062, 9.12007, -6.91398 ], [ -11.86302, 12.45321, -4.46392 ], [ -13.30396, 11.49769, -3.6728 ], [ -13.47346, 12.98464, -4.1356 ], [ -12.56436, 10.79141, -6.268 ], [ -12.8496, 12.48075, -6.55242 ], [ -15.37612, 13.31155, -7.04987 ], [ -17.68661, 11.9249, -7.42946 ], [ -14.91236, 9.22787, -5.71705 ], [ -17.8804, 9.09229, -7.9353 ], [ -18.26211, 9.08043, -6.1351 ], [ -16.85901, 8.23922, -6.93738 ], [ -23.80762, 16.70617, -7.53986 ], [ -23.1092, 17.91848, -6.85867 ], [ -21.74026, 17.63641, -6.71424 ], [ -21.17613, 16.89419, -5.7364 ], [ -19.82556, 16.88713, -5.92919 ], [ -19.52014, 17.71378, -7.05999 ], [ -20.74209, 18.10655, -7.4733 ], [ -18.25273, 17.85174, -7.83213 ], [ -24.77763, 17.02278, -7.9232 ], [ -24.01412, 15.77489, -7.01243 ], [ -23.34282, 16.32512, -8.44918 ], [ -23.53788, 18.33335, -5.94641 ], [ -23.23393, 18.78432, -7.50895 ], [ -21.68069, 16.38744, -4.92707 ], [ -19.0671, 16.31472, -5.41588 ], [ -20.97674, 18.62851, -8.38921 ], [ -18.35907, 18.51202, -8.69284 ], [ -18.06112, 16.87186, -8.26942 ], [ -17.3924, 18.17483, -7.246 ], [ -9.58866, 22.98679, -7.83874 ], [ -9.84468, 21.82713, -6.73353 ], [ -9.50272, 20.52097, -7.32631 ], [ -10.19376, 19.32878, -6.56098 ], [ -9.6397, 19.25872, -5.10076 ], [ -11.68789, 19.42393, -6.54895 ], [ -12.29705, 18.0038, -6.5862 ], [ -11.09862, 17.06155, -6.87914 ], [ -9.91276, 17.91772, -7.20843 ], [ -8.63393, 22.77768, -8.32129 ], [ -9.63009, 23.92153, -7.27959 ], [ -10.36506, 22.84386, -8.59032 ], [ -10.87024, 21.88919, -6.36957 ], [ -9.27448, 22.00677, -5.82211 ], [ -8.42122, 20.39902, -7.26647 ], [ -9.92851, 20.37371, -8.31884 ], [ -9.84114, 20.2002, -4.58974 ], [ -8.56283, 19.11854, -5.19451 ], [ -9.99586, 18.3631, -4.59172 ], [ -12.11095, 20.13362, -5.838 ], [ -11.98761, 19.75638, -7.54281 ], [ -12.94348, 17.73403, -5.75107 ], [ -12.93194, 17.92585, -7.46878 ], [ -10.98199, 16.58182, -5.90736 ], [ -11.31735, 16.24533, -7.56765 ], [ -8.93922, 17.55695, -6.87651 ], [ -9.98544, 18.04625, -8.28838 ], [ -20.64741, 21.53931, -5.39826 ], [ -19.58551, 20.87835, -4.54502 ], [ -18.43213, 21.87212, -4.26199 ], [ -16.99588, 21.18102, -3.94414 ], [ -17.31803, 20.17895, -2.72704 ], [ -15.95805, 22.13485, -3.35563 ], [ -14.5786, 21.56684, -3.69046 ], [ -14.83708, 20.54525, -4.82287 ], [ -16.30354, 20.41532, -5.13444 ], [ -20.27799, 21.93717, -6.34342 ], [ -21.16649, 22.3582, -4.90019 ], [ -21.45899, 20.91563, -5.77305 ], [ -19.14972, 20.04847, -5.10133 ], [ -20.02851, 20.52137, -3.61529 ], [ -18.76992, 22.47293, -3.41758 ], [ -18.13552, 22.50504, -5.09837 ], [ -16.37712, 19.77463, -2.35379 ], [ -17.87356, 19.35166, -3.16871 ], [ -17.86525, 20.71745, -1.9533 ], [ -16.27973, 22.31643, -2.33013 ], [ -16.14565, 23.0231, -3.95889 ], [ -14.24248, 21.09028, -2.76959 ], [ -13.83114, 22.3178, -3.9463 ], [ -14.2937, 19.6479, -4.52686 ], [ -14.39509, 20.93153, -5.74131 ], [ -16.74572, 19.41919, -5.15169 ], [ -16.56492, 20.94161, -6.05248 ], [ -9.00969, 15.25239, 0.25439 ], [ -10.38998, 15.95459, 0.37501 ], [ -10.75799, 16.97933, -0.78533 ], [ -12.21843, 17.01167, -1.2426 ], [ -12.40955, 18.24218, -2.26151 ], [ -12.6009, 15.63142, -1.89905 ], [ -13.91115, 15.2131, -1.31787 ], [ -13.88, 15.81694, 0.09267 ], [ -13.32889, 17.18132, -0.12433 ], [ -9.06031, 14.49137, -0.52431 ], [ -8.82003, 14.73441, 1.19451 ], [ -8.30407, 16.05013, 0.02239 ], [ -10.40443, 16.53968, 1.29455 ], [ -11.14199, 15.16792, 0.43624 ], [ -10.17575, 16.78565, -1.6862 ], [ -10.40565, 17.98229, -0.54441 ], [ -11.70847, 18.22601, -3.09598 ], [ -12.25191, 19.1055, -1.61504 ], [ -13.44244, 18.15302, -2.59809 ], [ -12.62227, 15.74114, -2.9833 ], [ -11.74434, 14.99997, -1.6631 ], [ -14.66781, 15.66306, -1.9606 ], [ -13.98767, 14.12944, -1.22882 ], [ -14.91577, 15.77494, 0.42961 ], [ -13.27508, 15.22343, 0.77819 ], [ -14.16813, 17.70414, -0.58307 ], [ -12.98276, 17.58303, 0.82799 ], [ -16.06048, 17.37667, -10.66007 ], [ -15.3183, 18.58034, -11.5801 ], [ -14.02834, 18.28197, -12.26515 ], [ -15.60559, 19.98469, -11.19967 ], [ -16.33476, 18.46999, -12.85714 ], [ -15.13211, 17.49543, -9.57274 ], [ -15.20649, 18.61445, -8.62488 ], [ -13.86687, 16.78314, -9.70507 ], [ -15.84609, 16.36212, -8.69986 ], [ -19.72775, 11.89098, -8.36368 ], [ -20.0811, 13.1525, -7.30948 ], [ -19.77882, 12.82601, -5.93341 ], [ -21.28972, 13.9201, -7.59309 ], [ -18.86495, 14.13151, -7.67624 ], [ -20.95844, 11.04752, -8.12438 ], [ -21.97234, 11.22491, -9.11271 ], [ -21.4008, 10.77488, -6.79874 ], [ -20.40212, 9.65413, -8.65638 ], [ -15.59697, 16.08462, -5.10306 ], [ -14.47871, 16.70305, -4.18124 ], [ -14.53523, 15.21369, -6.06459 ], [ -16.08321, 14.97581, -4.05169 ], [ -16.74264, 15.41876, -6.02203 ], [ -16.6419, 16.95859, -4.18744 ], [ -15.45665, 17.40634, -6.01166 ] ]

[ false, false, false ]

C42H87F10N11O8PS4

C42F10H87N11O8PS4

A87B42C11D10E8F4G

[ "C", "F", "H", "N", "O", "P", "S" ]

[ 0.25766871165644173, 0.06134969325153374, 0.5337423312883436, 0.06748466257668712, 0.049079754601226995, 0.006134969325153374, 0.024539877300613498 ]

[ 6, 6, 7, 6, 6, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 7, 6, 6, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 7, 6, 6, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 7, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 7, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 7, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 16, 8, 8, 9, 16, 8, 8, 9, 7, 16, 8, 8, 9, 16, 8, 8, 9, 15, 9, 9, 9, 9, 9, 9 ]

163

7

0

[ 0, 0, 0 ]

[ "OMol25_train_data0037_955550" ]

null

data/MD/1008/MD_1281966272314270934511008.json

null

{"basis_set": "def2-TZVPD", "charge": 3, "composition": "C42F10H87N11O8P1S4", "data_id": "elytes", "homo_energy": [-13.418968481284415], "homo_lumo_gap": [7.076538626724897], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [322.999904539758, 322.999904539758, 645.999809079517], "lowdin_charges": [-0.061923, -0.161324, -0.052888, -0.002475, 0.018426, -0.080399, 0.011638, 0.012083, 0.08742, 0.092274, 0.097221, 0.126759, 0.130284, 0.125441, 0.139054, 0.164702, 0.091179, 0.098833, 0.118142, -0.063666, -0.121381, -0.044118, -0.00564, 0.039618, -0.056365, 0.024086, 0.038543, 0.078329, 0.063141, 0.043317, 0.129907, 0.123123, 0.120138, 0.076375, 0.153006, 0.103112, 0.108551, 0.093724, -0.038795, -0.168162, -0.073141, -0.020227, 0.007182, -0.019432, -0.011698, 0.023417, 0.080702, 0.083661, 0.086197, 0.135426, 0.127338, 0.150221, 0.112867, 0.175278, 0.108998, 0.090709, 0.061674, -0.028482, -0.23789, -0.116204, -0.213483, 0.037217, -0.11416, -0.125368, -0.14331, -0.061241, 0.078557, 0.079824, 0.079847, 0.095305, 0.104725, 0.146402, 0.140434, 0.096814, 0.106354, 0.079977, 0.107772, 0.14541, 0.078261, 0.088723, 0.094571, 0.133843, 0.137481, 0.144711, -0.09241, -0.232442, -0.062175, -0.199164, 0.046407, -0.105905, -0.128897, -0.147746, -0.050801, 0.086458, 0.089506, 0.068207, 0.09041, 0.115921, 0.134382, 0.129088, 0.091256, 0.083322, 0.10632, 0.133808, 0.133803, 0.095114, 0.122572, 0.091845, 0.119449, 0.101003, 0.143605, -0.069615, -0.208317, -0.110684, -0.175688, 0.056669, -0.08944, -0.154361, -0.172051, -0.066613, 0.076121, 0.08797, 0.082982, 0.11151, 0.084553, 0.123181, 0.129189, 0.077483, 0.102955, 0.073267, 0.11802, 0.123371, 0.103, 0.120629, 0.114411, 0.114853, 0.127322, 0.146262, -0.228086, 0.644122, -0.279994, -0.305501, -0.21094, 0.336524, -0.335483, -0.297649, -0.231025, -0.275429, 0.55216, -0.3246, -0.281585, -0.200885, 0.374025, -0.261059, -0.275144, -0.194013, 0.194263, -0.1506, -0.16758, -0.168464, -0.153224, -0.206184, -0.15011], "mulliken_charges": [-1.220835, -0.435285, 0.363954, -0.855198, -0.100523, 0.315137, -0.457361, -0.614959, 0.341042, 0.379825, 0.388601, 0.321445, 0.358952, 0.493369, 0.546317, 0.445108, 0.203767, -0.00529, 0.519936, -0.803922, -0.723523, 0.290031, -0.817859, -0.802978, 0.160344, -0.244491, -0.797734, 0.423378, 0.424502, 0.031632, 0.45192, 0.325458, 0.822556, 0.705524, 0.449438, 0.345698, 0.312242, 0.353248, -1.218605, -0.707294, 0.48009, -1.235975, -0.150933, 0.580072, -0.32451, -1.005053, 0.397059, 0.35553, 0.359775, 0.437637, 0.396477, 0.439493, 0.589391, 0.579212, 0.485342, 0.355864, -0.009796, -1.243549, -0.275094, -0.752332, 0.627496, -1.185201, -1.4062, 2.269549, -0.742379, -0.751097, 0.357031, 0.375346, 0.371472, 0.145916, 0.423144, 0.456361, 0.393819, 0.354596, 0.341009, 0.455004, 0.704234, 0.31531, -1.044002, -0.838118, 0.219215, 0.508667, 0.418213, 0.46315, -1.520236, 0.772825, -1.047248, 0.366091, -1.028195, -0.680415, -0.744942, 1.22649, -0.112251, 0.396379, 0.409238, 0.282365, -0.424841, 0.309987, 0.481925, 0.476029, 0.419695, 0.285723, 0.367525, 0.42037, 0.398926, 0.14939, 0.517889, -1.271862, 0.505999, -0.253091, 0.29444, -1.336614, -0.287712, -0.878367, 0.783804, -0.650215, -0.654531, 0.431535, -0.848188, -0.515235, 0.311461, 0.418144, 0.358573, 0.478754, 0.06546, 0.47488, 0.487263, 0.011846, 0.521006, 0.096709, 0.035248, 0.253632, -0.324975, 0.54073, 0.367031, 0.356935, 0.15444, 0.351605, -0.186326, 1.061561, -0.557816, -0.594703, -0.284551, 0.853929, -0.399121, -0.657907, -0.224207, -0.29514, 1.078629, -0.581005, -0.485536, -0.12719, 1.016199, -0.646942, -0.595449, -0.300702, 1.649372, -0.718166, -0.420771, -0.180323, -0.23219, -0.411311, -0.420564], "n_basis": 3691, "n_scf_steps": 14, "nl_energy": 65.81071869866776, "num_atoms": 163, "num_ecp_electrons": 0, "num_electrons": 646, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/md_based/outputs_241029/1469_F6P-1_3_shell_672_3_1/step0/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "12819662723142709345110082495736695538131301737455589164845801227773607630851782031689157281348670264407386975050891938634160032994818347205513230278180997", "id": "MD_1281966272314270934511008"}

PO_1000897355225193862894681

10008973552251938628946816869349433945620877094230413861727752616399217103790056279675492414691477526710311625230852929129454813539190003697181410398121197

2025-06-19T04:08:14

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-691,441.349764

[ [ -0.2598328253724416, -0.22853082473865463, -1.383201154225497 ], [ 0.2981825288333816, -0.09259561336569432, 0.3241972611068582 ], [ -0.934721282102851, 0.3141574624619115, 0.2984950207350904 ], [ 1.0193722889472001, 0.24847795878372297, 0.8243017518422543 ], [ -0.40648974342203553, 1.6385008672735775, -0.025943666976757658 ], [ -1.074157307803331, -0.5562888068811932, -0.07992074231476301 ], [ 0.6804004909459722, -0.7633685049565171, -0.22685271700122386 ], [ -0.4604463013552717, -2.2011941897667557, -0.6830462077198445 ], [ -0.4509669003974771, 0.6988076369258147, -0.02627652201703434 ], [ 1.3375584646773824, 0.019934329950362813, -0.8137926754130399 ], [ -0.2589617355559289, -0.36613005420266287, -0.07244505362321603 ], [ -0.103991977562555, -0.23260108703713453, 0.46076496390503147 ], [ -0.004705633359449883, 0.7551483789997011, -0.4695608113249924 ], [ -0.16953079046518402, -0.6134918970201869, 0.3638158040732558 ], [ -0.3919371955912953, 0.5102894024536722, -0.7638033299558342 ], [ 1.83040503917536, -1.3634787860356812, -1.0759381054087418 ], [ 0.9066103292644309, -1.002505490987053, -0.7202295558550381 ], [ -0.1387241386036796, -2.0701800702143545, 2.709448563915322 ], [ -1.364854069220016, 1.531252175935981, 0.9954353167165815 ], [ -0.6014059629036429, 1.8733901848741712, -0.02892506700459663 ], [ 0.5196743410742215, 2.1075292545159146, -1.254495782641324 ], [ -0.04086393400926189, 0.06020171655930803, 0.09158213584540803 ], [ 0.2041442179533967, 0.1087471817946801, 0.2736465409432258 ], [ -0.08109774200839702, 0.005623311568746602, 0.31137923102114706 ], [ 0.278676287591547, -0.07453273812502245, 0.16106851799443908 ], [ 0.023625920146788423, 0.11287760791165588, 0.009567332692519376 ], [ 0.3080455384116712, 0.14009494806817765, -0.04855117308481911 ], [ 0.06408228285229116, 0.5343819778593066, -0.08288512163839504 ], [ 0.030573915585852894, 0.06935391890420596, 0.1659650814889959 ], [ -0.07634438897068717, -0.1693206798990523, -0.13974090713625967 ], [ -0.07080330128721826, -0.0024782865234257148, 0.4555133310372149 ], [ -0.22940109180209392, 0.12478140506656542, 0.38677699115876557 ], [ -0.24090019728900136, -0.25085581801012097, 0.3682147048025109 ], [ -0.1374369928423378, 0.09113615225753229, 0.0081546142433426 ], [ 0.16797023357312213, -0.14804644514651286, 0.12694956510336847 ], [ 0.06541910233044239, 0.11676964132560018, -0.27257053418935745 ], [ 0.20282513908839167, 0.4629146119976819, 0.2877591729900069 ], [ 0.05661477026941156, -0.20755740907859446, 0.014752631093789262 ], [ 0.2749590377836432, -0.028767612635165585, 0.15877118572510476 ], [ 0.020806036831680644, -0.16823063492086832, 0.3325043932011912 ], [ -0.016751406841596247, -0.14086741036001083, 0.10356645995738127 ], [ -0.044908845228666186, -0.17689479042701048, 0.3353746187199806 ], [ -0.16175202011020576, 0.16273639274051882, 0.04637961919158811 ], [ 0.35490831934564143, -0.047219084436840204, -0.29478522712691474 ], [ -0.06823307210783475, 0.17735290962271957, 0.10329695690376008 ], [ -0.04533127750981448, -0.027036745856900003, 0.0018517600579952985 ], [ -0.006016381849586235, 0.348306445840163, -0.4265664096541048 ], [ -0.0008773633086977807, -0.018312117999859424, -0.06773864893275978 ], [ -0.02224024970490124, 0.010589963340747766, -0.006465964982158307 ], [ 0.10731476869380766, -0.2141278122790135, 0.002743778655813866 ], [ -0.05788782638437059, -0.005375302939169213, -0.06796228350253629 ], [ 0.015044451324527742, -0.02064698837816979, -0.0023621240738683187 ], [ 0.03561584926407452, -0.0928468615854984, 0.5424365761821582 ], [ -0.07099433426645937, 0.1934003997879142, -0.021079653650669092 ], [ -0.16124155325019854, 0.3674239362547935, 0.2769444437940067 ], [ 0.02151051915082023, -0.08015404423315253, -0.010828407465846323 ], [ -1.076344699693226, -0.7679782361608433, -1.0171675163986287 ], [ 0.03333862302297259, -0.009784282393574113, -0.07307430545820223 ], [ -0.027143806600582385, 0.002804508117047724, -0.02941496503776764 ], [ 0.0558545464295459, 0.16043119289491964, 0.12032187772021058 ], [ -0.20259014024178823, 0.2512781474471351, -0.1307845200228423 ], [ -0.12978688049921988, -0.16211228311224166, -0.1918280158204215 ], [ -0.030160687854713795, -0.06254867112338466, -0.05609283628844318 ], [ 0.05710955339895617, 0.020193085791962113, -0.0416373733203698 ], [ -0.015671029212025248, 0.08730963055706126, -0.1295827348928707 ], [ 0.006302185698475126, -0.035641508875552674, 0.015526481781433904 ], [ 0.007619361946997789, -0.08261998946047652, 0.01896121875274256 ], [ 0.12205325871914705, -0.3001525082236179, 0.048380554666212904 ], [ 0.007257350594680804, 0.01239657482383762, 0.028257454307560922 ], [ -0.16795285291444553, 0.042920559582545655, -0.2369854353214031 ], [ 0.1378598879220899, -0.06973243674005898, 0.2190970865764363 ], [ -0.0054728506004398545, 0.039392388715333605, 0.026987740626962773 ], [ -0.02758958450018976, 0.13454696982771858, 0.10428642031871509 ], [ 0.0257910977037002, -0.01832862448339547, 0.08169346665564024 ], [ -0.040036655793910234, 0.06063967830471767, 0.18386911396442526 ], [ 0.14197627581474997, -0.15155594980337106, -0.13906275291547043 ], [ -0.07360611247605199, 0.015122921398907816, -0.09956330345645445 ], [ -0.005218259946274885, -0.012295581884071916, -0.04448918973914077 ], [ -0.01882186495092736, 0.00032149076344968494, 0.00785168684611258 ], [ 0.002836081266241279, -0.09899704365365407, 0.033787434824538304 ], [ -0.001794270186988141, 0.0035625208080284987, 0.013109901738516769 ], [ 0.00838020285166854, 0.019347347054524983, -0.015566025351026486 ], [ -0.022832529073649396, -0.0838582842580824, -0.06988140646842012 ], [ -0.23585019034624655, -0.2298306717505678, -0.056797935672387855 ], [ -0.21335786966846776, 0.23400259547568558, -0.35562401167540675 ], [ -0.021883174871024945, -0.061478269374829225, 0.10517453083943476 ], [ 0.36484938762177443, -0.17062083544336804, 0.3633658609862141 ], [ 0.39742197611130015, -0.05716627193895696, -0.07565425340826584 ], [ 0.009018504970462676, 0.016025995741150836, -0.028588201043086892 ], [ -0.07942606202935258, 0.018652994882602223, -0.125026688326587 ], [ 0.08079028946926305, 0.07170503865571692, 0.07145471603312045 ], [ 0.2657497055222078, 0.27689867815429614, 0.16299437725111174 ], [ 0.01415001588955592, -0.04408161843538162, 0.05639602079600865 ], [ 0.023556911732752997, -0.031189283462724676, 0.004758392400284717 ], [ 0.028427815615831683, -0.13809982328713408, -0.011759969633257471 ], [ -0.008026059075616399, 0.04938888997979013, 0.003052722434893474 ], [ -0.03504465294283346, 0.10648661630331549, -0.004711341208896927 ], [ 0.0007026311247243275, 0.04063623709618524, 0.01113724840079175 ], [ -0.001167332345021001, -0.005941408475768314, -0.01041091170313871 ], [ -0.11248453763081623, -0.1123140734784113, 0.11218073605844568 ], [ 0.012385004858742263, 0.03609643990310216, -0.03678852950407293 ], [ 0.042695690883158985, 0.02857565405871682, -0.023364233247364963 ], [ 0.30196467328995347, -0.27285788070025907, -0.24450416428310484 ], [ -0.006042812792070743, -0.015100707065924727, -0.022596038987100275 ], [ 0.08820715131605851, -0.026268911551104945, 0.05278074094714532 ], [ -0.03665894589500492, 0.013719356077673146, -0.013604633445994285 ], [ -0.08763178980738312, -0.22824111281266687, 0.03647274659007029 ], [ -0.02835798444872281, 0.0349083330429766, -0.0139070466225534 ], [ 0.012039037191357509, 0.005315704763411346, -0.02072319588159788 ], [ 0.014691644522219955, 0.04159381882954417, 0.14050539900769385 ], [ -0.02121715625806904, -0.0326400542415484, -0.05219843745941272 ], [ -0.01408892647385243, -0.0625668231130676, -0.03882222083543436 ], [ 0.0365672089273155, -0.09951969754356171, -0.033107532253467964 ], [ 0.01111045750383761, 0.003548431161645707, 0.0038814404681236604 ], [ -0.0030984366525369108, 0.022678417138579224, -0.11207485802230638 ], [ 0.0673107659124999, -0.04729981708217226, 0.06246773278978424 ], [ 0.009905432783639288, -0.0009650379330870502, 0.044944069344623166 ], [ -0.00026096699048418925, 0.0015296522297405279, 0.04421932673104993 ], [ -0.0002930543603486492, -0.0028686828567766436, -0.009426024852154736 ], [ 0.055269260461922036, 0.12803842737400936, 0.05085369898292956 ], [ -0.014798602421768154, -0.03264344809797638, -0.012741719738148928 ], [ -0.011365819489008937, -0.028520581024862914, -0.021101456607115456 ], [ -0.011682733688487568, -0.03644862964060486, -0.013889460275608456 ], [ -0.003202514916328044, 0.01118224270949592, 0.002426504501865601 ], [ -0.17230701644533197, -0.1077754075708042, -0.19924456913481445 ], [ 0.054002066462611326, -0.0062998202833889645, 0.031540496180952664 ], [ 0.023225085133818123, 0.01286708673771552, 0.041280298486493505 ], [ -0.2481357449272358, 0.3062567703858617, 0.005651953660115999 ], [ 0.020453744250043763, -0.024574143063936883, 0.02643809015183263 ] ]

null

3.412624

0.404673

null

CO_1031384772103330907385019

10313847721033309073850197954243642899308090650605810934616825938000463415335342953075372262061718543368447441388756936315231583717178175592527689739937726

6283463411225663315699576492211770242769253028619482403946152588968809140131774142127239750966187013306228243932421576553391744781408482090080460945427660

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 2.346549, 1.676722, 2.704292 ], [ 1.384326, 2.64822, 2.015866 ], [ 0.384856, 2.966667, 2.595653 ], [ 1.698541, 3.197975, 0.733445 ], [ 2.927029, 3.888408, 0.910221 ], [ 2.789478, 5.383783, 1.24492 ], [ 4.039644, 3.435735, 0.875712 ], [ 1.671484, 1.85707, -0.551271 ], [ 2.421152, 2.950155, -1.925359 ], [ 1.641413, 4.173876, -2.429418 ], [ 1.265852, 5.162558, -1.431325 ], [ 0.118473, 5.748005, -1.831007 ], [ 0.068341, 6.699463, -2.541859 ], [ -0.156194, 2.247154, -1.085704 ], [ -1.172998, 1.226987, -0.506119 ], [ -2.007344, 1.736302, 0.636451 ], [ -2.163916, 1.057389, 1.804947 ], [ -2.944907, 1.595687, 2.76355 ], [ -3.58185, 2.760899, 2.619774 ], [ -3.441526, 3.419256, 1.451792 ], [ -2.667503, 2.894443, 0.484329 ], [ 2.581743, 1.993654, 3.711042 ], [ 3.225803, 1.526287, 2.080415 ], [ 1.824197, 0.72067, 2.702709 ], [ 3.443998, 5.996385, 0.63224 ], [ 1.759072, 5.67989, 1.062248 ], [ 2.971497, 5.49437, 2.316348 ], [ 2.970344, 1.325991, -0.148046 ], [ 1.086151, 0.965487, 0.47044 ], [ 1.596286, 0.729423, -1.486091 ], [ 3.459045, 3.255884, -1.758682 ], [ 2.495944, 2.278849, -2.790157 ], [ 0.780104, 3.93085, -3.048905 ], [ 2.312783, 4.70358, -3.12174 ], [ -0.802888, 5.282781, -1.441693 ], [ -0.457972, 3.240927, -0.761735 ], [ -0.214286, 2.113706, -2.176694 ], [ -1.909075, 1.059219, -1.310591 ], [ -0.732382, 0.253586, -0.296384 ], [ -1.64255, 0.117864, 1.904624 ], [ -3.057583, 1.070937, 3.703616 ], [ -4.197997, 3.203647, 3.385921 ], [ -3.925645, 4.367766, 1.277034 ], [ -2.607158, 3.463911, -0.428033 ], [ 1.356322, -4.102146, -0.064672 ], [ 2.790851, -3.192558, 0.407764 ], [ -0.062771, -3.556688, 0.831314 ], [ 1.084895, -4.000887, -1.802019 ], [ 1.520655, -5.141763, 0.181568 ], [ -0.58184, -6.238324, 4.275816 ], [ -0.192706, -5.567333, 5.862722 ], [ -2.264811, -5.908839, 3.856753 ], [ 0.504509, -5.664761, 3.017092 ], [ -0.453101, -7.31173, 4.343331 ], [ -5.683067, 1.360589, -1.895373 ], [ -5.788003, 2.391015, -3.332795 ], [ -4.879664, 2.215076, -0.567753 ], [ -7.293594, 0.79665, -1.416925 ], [ -5.086819, 0.494131, -2.143993 ], [ 1.82386, 1.554963, -5.772196 ], [ 3.3041, 2.307644, -5.177583 ], [ 0.490364, 1.878765, -4.680082 ], [ 1.462006, 2.124984, -7.412032 ], [ 1.970001, 0.482387, -5.811229 ], [ 2.840179, -3.831322, 7.444935 ], [ 4.198512, -2.910189, 8.102067 ], [ 1.385382, -3.560508, 8.409153 ], [ 2.563608, -3.41724, 5.757336 ], [ 3.087654, -4.883242, 7.50028 ], [ 0.706681, 0.549802, 6.040835 ], [ -0.440194, 0.695634, 4.713436 ], [ -0.005793, -0.307748, 7.417469 ], [ 2.193377, -0.244844, 5.521689 ], [ 0.955345, 1.551475, 6.360627 ], [ 1.944061, -9.324662, 0.97847 ], [ 2.102469, -7.595204, 0.67825 ], [ 3.156167, -9.869939, 2.137925 ], [ 0.315953, -9.708785, 1.550616 ], [ 2.107325, -9.847544, 0.045467 ], [ -2.617293, 2.614531, -8.425056 ], [ -2.69992, 2.456268, -6.675735 ], [ -2.024898, 1.121926, -9.165479 ], [ -4.193598, 3.055548, -9.087552 ], [ -1.9144, 3.409211, -8.653258 ], [ 5.470387, 2.584175, 5.384674 ], [ 6.916216, 3.394505, 6.004095 ], [ 4.070238, 2.869683, 6.420444 ], [ 5.077623, 3.148651, 3.767343 ], [ 5.662438, 1.518993, 5.363711 ], [ -1.811669, 6.806453, -7.993992 ], [ -3.480682, 6.407929, -8.408986 ], [ -0.819987, 5.347179, -7.938571 ], [ -1.146045, 7.968628, -9.142669 ], [ -1.802719, 7.25797, -7.010107 ], [ -3.976619, 11.341184, -9.171362 ], [ -4.079592, 10.16787, -7.858747 ], [ -2.454647, 11.171325, -10.047689 ], [ -5.349854, 11.169621, -10.267742 ], [ -4.009711, 12.333273, -8.74123 ], [ 6.574321, -0.379315, -5.893672 ], [ 6.514104, -0.512858, -4.138136 ], [ 7.168362, -1.881347, -6.61565 ], [ 4.988714, 0.043446, -6.537771 ], [ 7.26422, 0.413589, -6.150161 ], [ -1.494262, -9.456093, 6.767592 ], [ 0.046009, -9.092667, 7.544781 ], [ -1.315312, -9.478874, 5.010514 ], [ -2.138232, -10.993837, 7.346312 ], [ -2.197592, -8.674518, 7.025123 ], [ -6.356531, -3.348695, -1.834639 ], [ -5.687624, -4.905903, -1.342855 ], [ -7.513691, -2.764087, -0.638789 ], [ -5.064439, -2.172723, -2.083684 ], [ -6.877613, -3.484364, -2.773114 ], [ 6.429249, -12.397386, 3.175342 ], [ 6.405055, -10.676823, 2.787886 ], [ 4.930231, -13.175588, 2.664273 ], [ 7.823793, -13.18537, 2.432965 ], [ 6.51454, -12.501093, 4.248877 ], [ -7.456122, -8.759534, -2.369963 ], [ -5.869861, -8.485787, -3.09019 ], [ -7.343075, -8.800353, -0.609676 ], [ -8.600642, -7.52073, -2.89127 ], [ -7.820533, -9.720286, -2.708262 ], [ -0.088758, 4.902813, 6.914746 ], [ -1.223926, 5.022984, 5.574273 ], [ -0.820108, 4.050836, 8.281542 ], [ 1.392028, 4.091194, 6.400471 ], [ 0.168045, 5.903303, 7.236726 ] ]

[ false, false, false ]

C32H40Cl51NO4P

C32Cl51H40NO4P

A51B40C32D4EF

[ "C", "Cl", "H", "N", "O", "P" ]

[ 0.24806201550387597, 0.3953488372093023, 0.31007751937984496, 0.007751937984496124, 0.031007751937984496, 0.007751937984496124 ]

[ 6, 6, 8, 7, 6, 6, 8, 15, 6, 6, 8, 6, 8, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 17, 17, 17, 1, 6, 17, 17, 17, 1, 6, 17, 17, 17, 1, 6, 17, 17, 17, 1, 6, 17, 17, 17, 1, 6, 17, 17, 17, 1, 6, 17, 17, 17, 1, 6, 17, 17, 17, 1, 6, 17, 17, 17, 1, 6, 17, 17, 17, 1, 6, 17, 17, 17, 1, 6, 17, 17, 17, 1, 6, 17, 17, 17, 1, 6, 17, 17, 17, 1, 6, 17, 17, 17, 1, 6, 17, 17, 17, 1, 6, 17, 17, 17, 1 ]

129

6

0

[ 0, 0, 0 ]

[ "OMol25_train_data0037_957585" ]

null

data/MD/7231/MD_1113328706011201632477231.json

null

{"basis_set": "def2-TZVPD", "charge": -1, "composition": "C32Cl51H40N1O4P1", "data_id": "elytes", "homo_energy": [-4.398557282522819], "homo_lumo_gap": [5.703887470111716], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [577.000005998075, 577.000005998075, 1154.00001199615], "lowdin_charges": [-0.086822, -0.537776, 0.056248, -0.114435, -0.547786, 4.8e-05, 0.016689, 0.551108, -0.307218, -0.251684, -0.072415, -0.367637, 0.096748, -0.287116, -0.193684, -0.279999, -0.064465, -0.143869, -0.115809, -0.189436, -0.250303, 0.01117, 0.04742, 0.049593, 0.077513, 0.062814, 0.072716, -0.007772, -0.007783, -0.028172, 0.074474, -0.015571, 0.053284, 0.112002, 0.137832, 0.045615, 0.014781, 0.102231, 0.087939, 0.112279, 0.085199, 0.107843, 0.109622, 0.099262, -1.57907, 0.539084, 0.499815, 0.530135, -0.085031, -1.555681, 0.513219, 0.533842, 0.513304, -0.084658, -1.504516, 0.512877, 0.740977, 0.492696, -0.050248, -1.505465, 0.547894, 0.618346, 0.507212, 0.008101, -1.543077, 0.520289, 0.500384, 0.494391, 0.009236, -1.513895, 0.631297, 0.507648, 0.520081, -0.06517, -1.526025, 0.549851, 0.509692, 0.521604, 0.014473, -1.591136, 0.517505, 0.513242, 0.502813, -0.091325, -1.51737, 0.516735, 0.483933, 0.618724, 0.016728, -1.509653, 0.519704, 0.579005, 0.513243, 0.02036, -1.548627, 0.520592, 0.507761, 0.518906, 0.009333, -1.546643, 0.539725, 0.508567, 0.515179, 0.011344, -1.533414, 0.527171, 0.555118, 0.52852, 0.017952, -1.539394, 0.513248, 0.517122, 0.562044, 0.0131, -1.551474, 0.511134, 0.514209, 0.519609, 0.011047, -1.559744, 0.516458, 0.518789, 0.514135, 0.007927, -1.525998, 0.549666, 0.516635, 0.519285, 0.009917], "mulliken_charges": [-0.350081, -0.08168, -0.627476, 0.871674, 0.447384, -1.476958, -0.540995, 0.1576, -0.6573, -0.716768, -0.167433, 0.335108, -0.538937, 0.34818, -1.443806, 1.414529, -0.907423, -0.501072, -0.975895, -0.530042, -1.24242, -0.430021, 0.538521, 0.251528, 0.401882, 0.264287, 0.31157, 0.181932, -0.2562, 0.036031, 0.542066, -0.023624, 0.463832, 0.358946, 0.237381, 0.015822, -0.715056, 0.249968, 0.511282, 0.6589, 0.594022, 0.522745, 0.517514, 1.082177, 1.049535, -0.098628, -0.085084, -0.146082, -0.664108, 0.372914, -0.064572, -0.131364, 0.00179, -0.157356, 0.536334, -0.155964, -0.035712, -0.152107, -0.180717, -0.052434, -0.114366, -0.008535, -0.137862, 0.337366, -0.07812, -0.137515, -0.121165, -0.014351, 0.357822, 0.552783, 0.040428, -0.154659, -0.149934, -0.316033, -0.081532, -0.140825, -0.070201, -0.110036, 0.326873, 0.413266, -0.031814, -0.144568, -0.147546, -0.12953, 0.00643, -0.156096, -0.100967, -0.036367, 0.279793, -0.009404, -0.108567, -0.053749, -0.104075, 0.298863, 0.044207, -0.095962, -0.115829, -0.128145, 0.296008, 0.011294, -0.101554, -0.142098, -0.070299, 0.294152, 0.040792, -0.112899, -0.094913, -0.134685, 0.29372, -0.010701, -0.106447, -0.126673, -0.068783, 0.296161, 0.068325, -0.114703, -0.117488, -0.125933, 0.280768, 0.005874, -0.105804, -0.109348, -0.111384, 0.322834, -0.177319, -0.068931, -0.144711, -0.054712, 0.361238], "n_basis": 4130, "n_scf_steps": 13, "nl_energy": 123.81702447675859, "num_atoms": 129, "num_ecp_electrons": 0, "num_electrons": 1154, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/hexahydrophosphate_mol1586_solv6_-1_1/step3/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["Old DensityContainer found on disk!Will remove this file -If you want to keep old densities, please start your calculation with a different basename.", "B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "11133287060112016324772310672676493829195392840341176389471296190015613900382623532234648430042863106172868480078606111590244949203113799790921578728886513", "id": "MD_1113328706011201632477231"}

PO_1000856327576647524515077

10008563275766475245150775340558531946952931613657548063224434300073217941232345329484076547197632177334253334883198499595368894827480393214412333434238742

2025-06-19T04:07:57

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-22,059.804822

[ [ -4.670737830501612, 1.7620782246392193, 2.984625117042758 ], [ 2.182359623565257, -2.2225494142749627, 0.5939508944609992 ], [ -1.8396189994228336, -0.20283192680124765, -1.8062007750400046 ], [ -0.34869627653077595, -0.054609052542547366, -0.932967429660596 ], [ -0.5235595353532428, 0.8507429787401793, -0.08817352128418135 ], [ 1.0622586014330637, -0.4593346076868427, -0.29433410133233 ], [ -0.3610936226856199, -0.27627667683076973, -0.48478117754103667 ], [ 0.9938216408292152, 0.7302999506299037, -1.3489786887133732 ], [ 0.8714834524363196, -0.259942148687076, -0.43305109226868405 ], [ 0.060690534729070156, 0.43933630868501933, 1.1408652528233294 ], [ 0.5899969488782779, 0.3508597057374066, 0.15081624336827448 ], [ 0.19272188561265535, 0.36227396481361485, 0.2603852012171276 ], [ -0.1511753236627673, 0.8122265649377322, 1.3680715993799344 ], [ 0.8933641076260571, -0.5864260976953809, -0.2313948796093931 ], [ 0.8381365504605456, -0.5234684668724255, -0.515951537683072 ], [ 0.11037679852284453, -0.7411729924499847, -0.9824653858446851 ], [ 0.09967144406354572, 0.018793685658161773, 0.6195843835290671 ] ]

null

5.816244

1.550005

null

CO_1017858137978674305932053

10178581379786743059320531649978440123542816272553960720717133045531581344811572008444409987591242439551231703158442847377297794576630923826546567779443675

2394161999114244809367615137012082289176139011507865151223933662228788787520352329485466587273378458095635837038199767357297790462751764919218785132141230

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 1.816424, -0.174828, 0.830999 ], [ 0.532536, 0.780563, 0.528664 ], [ 0.557265, 1.620118, -0.703524 ], [ -0.939141, 1.149077, -1.001927 ], [ -0.816295, 0.172816, 0.183796 ], [ 3.167496, -1.153451, -0.089616 ], [ 1.748048, -1.291051, -0.76023 ], [ 1.351356, -0.94367, 1.582995 ], [ 2.397632, 0.485717, 1.47244 ], [ 0.315183, 1.395696, 1.362684 ], [ 0.589479, 2.689614, -0.603108 ], [ 1.193001, 1.222865, -1.496733 ], [ -1.035065, 0.617846, -2.005185 ], [ -1.770278, 1.887001, -0.845153 ], [ 2.376169, -0.615764, -0.364835 ], [ -1.693257, 0.430185, 1.250441 ], [ -0.956204, -1.515198, -0.373309 ] ]

[ false, false, false ]

C5H9ClFN

C5ClFH9N

A9B5CDE

[ "C", "Cl", "F", "H", "N" ]

[ 0.29411764705882354, 0.058823529411764705, 0.058823529411764705, 0.5294117647058824, 0.058823529411764705 ]

[ 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 9, 17 ]

17

5

0

[ 0, 0, 0 ]

[ "OMol25_train_data0012_949944" ]

null

data/MD/7481/MD_5125944933818183446497481.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C5Cl1F1H9N1", "data_id": "ani2x", "homo_energy": [-9.75275123083539], "homo_lumo_gap": [10.644332293923782], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [35.99998372338, 35.99998372338, 71.99996744676], "lowdin_charges": [-0.268108, -0.278608, -0.122223, -0.126079, -0.796282, 0.070771, 0.046696, 0.134918, 0.104895, 0.129421, 0.101816, 0.102387, 0.111477, 0.124787, 0.007366, -0.034127, 0.690893], "mulliken_charges": [-0.729276, -0.337603, -0.662492, -0.869794, 0.918217, 0.258194, 0.226331, 0.243838, 0.474965, 0.430385, 0.281917, 0.31212, 0.250485, 0.270993, -0.539067, -0.309394, -0.219819], "n_basis": 389, "n_scf_steps": 11, "nbo_charges": [-0.20432, -0.27691, -0.40982, -0.44172, 0.35809, 0.36002, 0.3632, 0.16382, 0.19941, 0.23166, 0.2147, 0.23037, 0.22588, 0.22949, -0.82429, -0.35934, -0.06023], "nl_energy": 7.5416379962615085, "num_atoms": 17, "num_ecp_electrons": 0, "num_electrons": 72, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "ani2x/ani2x_017_358732_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "5125944933818183446497481636817149667010768586849900752894696387902006435913247371477627225421849094897288588842383418101308588921751889408738308623801720", "id": "MD_5125944933818183446497481"}

PO_1000801487056401816577693

10008014870564018165776936469540789331348667655328861977365627209706209891435365754817879013971230524630859899489123972760003065385601249121919583826075028

2025-06-19T02:18:59

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-150,594.798998

[ [ -0.22374579570761702, -0.7233396653168046, 0.10323098239168299 ], [ 0.16391493509616553, 0.7147522315347614, 0.006502680338060911 ], [ 0.20589256823447305, 0.42263853505939836, 0.2013974053956245 ], [ -0.01623620915141672, -0.1921309946397186, 0.1913220226802512 ], [ -0.012314659470962485, 0.14124911636402349, -0.15343300951837488 ], [ -0.3075301864552904, -0.21923952570227692, 0.15496420441012815 ], [ 0.33393562359452056, 0.1594622983068008, 0.10987615327765161 ], [ -0.015384248343861637, -0.09850981956797177, -0.4541683354503962 ], [ -0.11797158072177306, -0.010270066661377886, -0.00429019447942589 ], [ 0.497163354186089, -0.1618241652703337, 0.3748194579437465 ], [ -0.3885508982071859, 0.2626672097104689, -0.13225863642012511 ], [ 0.11516496429997462, -0.10432169585673916, -0.1398477621916737 ], [ 0.1461907770114187, -0.019910624377434103, -0.3270463521560734 ], [ -0.3470201742539617, 0.058563460923872414, 0.31929920637235576 ], [ 0.04135938562567867, -0.35016530214341685, -0.6762250190982252 ], [ 0.07119585734738698, 0.12942260657595092, 0.2997156777636842 ], [ -0.07115127441521954, -0.04857189617785657, -0.05579361128004367 ], [ -0.025117777157217445, -0.05100714243112755, -0.07899401382165837 ], [ 0.14160290018560598, -0.5937705572717129, 0.26233600017633907 ], [ -0.590504998901132, 0.38637471632791676, 0.07349457801253274 ], [ 0.13888884348457042, 0.17001636904471945, -0.10442870517835445 ], [ 0.2860103084882597, 0.304851456714346, -0.02647814794209611 ], [ -0.18496460968172088, -0.19590604285103208, -0.011155760344944324 ], [ -0.1335470163110771, 0.17217604444045254, 0.04283051954307023 ], [ -0.14751371253145548, -0.114377486764551, 0.25591991459925856 ], [ 0.17450726385199947, -0.24856373079162988, -0.018370019247403304 ], [ -0.2318443084757639, 0.05492277857386639, -0.28754248039928765 ], [ 0.23534347729713695, 0.21904751570376108, -0.06598433369190093 ], [ 0.1355461520133537, -0.15189677526404677, 0.0748944409449369 ], [ 0.49278147416104073, 0.34648229943219533, -0.05091895358606738 ], [ 0.5616845243809973, -0.30660057832642873, -0.30727220194469745 ], [ -1.4038572443095418, -0.07482512399849892, 0.34375266184483133 ], [ 0.737911650688905, -0.00004190898467874173, -0.3027934427452508 ], [ 0.2531709423146686, -0.16538318937780003, -0.07934826044184469 ], [ -0.5251711029358586, 0.04881584246413381, -0.1811108342856919 ], [ 0.13718219649990446, -0.07137825141935691, 0.2457163880926958 ], [ -0.024095969262062505, -0.005881347501406633, -0.2837921147801776 ], [ 0.06801488827716985, 0.47058668156344746, 0.00011780795570429116 ], [ -0.22835203021138104, 0.021619122556515324, 0.5035891585338496 ], [ 0.042497458814525185, 0.29216563276312446, -0.5556128123872217 ], [ 0.005549212370069219, 0.04014099116803682, 0.5136047888072637 ], [ 0.14896571743988937, -0.2972742094402953, -0.23656927653243984 ], [ 0.06040267399749764, 0.09377646971436011, -0.10585217083955312 ], [ -0.050376707888598264, -0.13718708159627804, -0.039425401682405686 ], [ -0.008535446072214702, -0.18483728864360488, -0.012328851961479459 ], [ -0.03687044485694807, 0.11446099620150595, 0.09371435185731482 ], [ 0.10928773056393522, 0.07347714593178907, -0.11434169700585603 ], [ -0.13518126102527966, -0.058064718295161834, 0.07607164632683927 ], [ 0.021765109804985198, -0.015028921860266414, -0.07759296818171113 ], [ 0.03177271823593327, 0.051385968799383126, 0.1932380089000425 ], [ 0.03760480339706722, -0.01776627275769397, 0.17039915491214094 ], [ 0.048202891424415285, -0.18099863133530045, 0.13642711486674783 ], [ 0.1457535865970154, -0.11445708812440708, 0.0764830742856302 ], [ -0.020166089206739613, 0.00842704835478797, 0.09981491163072816 ], [ -0.0770988535390387, 0.06988696005166588, 0.08927796444115067 ], [ 0.03990054158232172, 0.14046940356073054, 0.009855244846158977 ], [ 0.029930316994148443, 0.0341418357109259, 0.012845129515067886 ], [ 0.028292678423517903, -0.07489366961393053, -0.13906208442859824 ], [ -0.07535266298478017, 0.08111275725198745, 0.14411610229258612 ], [ 0.07752617091656061, 0.1806570859656855, 0.008869586664168642 ], [ -0.20107133806820376, -0.04394262458803606, 0.09012848543082723 ], [ 0.05287792865394633, 0.07234190095663251, -0.01920588494795907 ], [ -0.07142447985767125, 0.043540144068918867, 0.07725414818165197 ], [ -0.04396463323275078, -0.016830802513183946, 0.11918524434924256 ], [ 0.03263203239908229, -0.06044453156010929, -0.04647994364448164 ], [ -0.030459244376241118, 0.13351873417417734, -0.015640844458643135 ], [ -0.09135783278875936, 0.15384166068554292, 0.04229285040957217 ], [ -0.1433136609356392, 0.008108231538826989, -0.08213811326977162 ], [ 0.008243677263543314, -0.11173814632699791, -0.11627717218907463 ], [ 0.00921776548043829, -0.03956480690628798, 0.10442202030963268 ], [ -0.17400605296406854, 0.17129112208789243, 0.0789776101822565 ], [ -0.01800384270765199, -0.31212942755793005, -0.13313903363078125 ], [ 0.11937751145809389, -0.2511823481361455, -0.07775535906958288 ], [ -0.07540470211667573, 0.07727718526770849, -0.19574863990366811 ], [ 0.02532865905435551, -0.03668892496011868, -0.11287817355439386 ], [ 0.025224992167101102, -0.15279414175684272, 0.06747336248864 ], [ 0.11554656745985309, -0.17725495058491222, 0.1999675119760395 ], [ -0.012098429678847012, 0.012097246971303934, -0.12294445456389219 ], [ 0.1618753302270887, 0.05273831774179567, -0.061910831803194344 ], [ -0.08366874251878688, 0.046326037397679834, 0.14649720110921083 ], [ -0.12912656973571102, 0.0931428984257383, -0.004878462926940989 ], [ -0.06628150181761683, 0.13987100496599858, -0.012148720460461504 ], [ 0.04299280758680778, -0.04989873977499225, -0.0011067057279213245 ], [ -0.050985442318815376, -0.014811560782674956, -0.13089924265452116 ], [ 0.14402153711120674, -0.021782233353326328, 0.014223498023428219 ], [ 0.0372916430084862, 0.004031901436430406, 0.04337770175898003 ], [ 0.050077739990534206, 0.005609993253370167, -0.01710673332519147 ] ]

null

1.447266

0.301019

null

CO_5800453337520184203863260

5800453337520184203863260402375811467055915779299168048705725837703276960016207380369861765491079551957004358361516365179279869702254301772613610955292226

8017869181856255795006183137542451894101502624190230923464232808161845545296790344299484891876090847384443915568788159108094071783114478149050472142834164

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 4.231642, 1.100289, 1.539298 ], [ 3.933207, -0.020232, 1.214949 ], [ 3.521917, -1.35029, 0.749309 ], [ 2.011803, -1.443177, 0.699862 ], [ 1.279422, -1.598944, 1.882508 ], [ 1.986208, -1.740574, 3.202987 ], [ 2.25217, -3.184297, 3.707045 ], [ 3.639259, -3.707852, 3.389401 ], [ 0.976245, -4.520051, 3.07691 ], [ -0.126879, -1.599027, 1.843701 ], [ -0.952191, -1.681919, 3.10366 ], [ -1.55864, -0.313363, 3.504178 ], [ -0.748368, -1.491459, 0.615401 ], [ -2.234783, -1.530209, 0.49777 ], [ -2.861191, -0.1568, 0.241581 ], [ -4.324222, -0.212203, 0.603946 ], [ -4.433339, -0.500765, 1.912086 ], [ -4.926151, -1.228485, -0.0738 ], [ -5.090881, 1.130623, 0.34826 ], [ -5.857831, 1.331878, 1.396549 ], [ -4.180286, 2.134145, 0.276692 ], [ -5.984754, 1.209259, -0.920117 ], [ -6.936925, 0.28111, -0.872603 ], [ -6.555134, 2.425812, -0.907917 ], [ -5.269113, 1.113897, -2.291863 ], [ -4.7056, -0.081043, -2.477515 ], [ -6.149225, 1.310581, -3.25516 ], [ -4.312107, 2.03432, -2.392816 ], [ -0.013458, -1.345083, -0.527451 ], [ -0.750944, -1.16171, -1.873371 ], [ -1.554523, -2.146741, -2.342807 ], [ -0.519443, 0.028341, -2.598733 ], [ -0.774527, 1.313454, -1.924082 ], [ -1.075447, 0.035545, -3.956997 ], [ 1.354129, -1.339811, -0.509647 ], [ 2.121137, -1.247108, -1.799927 ], [ 2.678252, 0.15042, -2.056889 ], [ 3.681689, 0.181345, -3.201459 ], [ 4.112816, 1.621183, -3.495729 ], [ 5.120658, 2.15624, -2.475501 ], [ 5.106869, 3.677483, -2.353433 ], [ 3.807256, 4.211724, -1.74514 ], [ 4.477535, 2.056346, 1.933843 ], [ 3.988732, -1.511565, -0.217263 ], [ 3.937936, -2.084145, 1.430084 ], [ 1.378356, -1.240491, 3.947813 ], [ 2.938076, -1.219414, 3.206495 ], [ 2.130912, -3.171084, 4.784755 ], [ 3.726338, -3.933301, 2.326959 ], [ 4.406429, -2.976471, 3.640091 ], [ 3.830728, -4.640719, 3.909588 ], [ -1.761818, -2.387959, 2.941469 ], [ -0.379005, -2.093028, 3.918761 ], [ -1.322271, -0.063393, 4.533449 ], [ -2.640167, -0.310466, 3.405969 ], [ -1.162072, 0.482041, 2.875253 ], [ -2.643681, -1.917482, 1.423912 ], [ -2.563758, -2.217215, -0.270682 ], [ -2.361445, 0.634834, 0.78844 ], [ -2.810459, 0.065376, -0.825457 ], [ -1.350719, -3.031062, -2.020887 ], [ -0.236556, 2.105754, -2.443631 ], [ -1.834749, 1.559794, -1.950665 ], [ -0.418132, 1.291212, -0.897357 ], [ -0.818881, -0.892158, -4.460146 ], [ -0.637444, 0.856001, -4.520268 ], [ -2.162408, 0.118295, -3.963997 ], [ 1.528887, -1.576699, -2.648311 ], [ 2.947949, -1.952056, -1.722626 ], [ 3.116802, 0.57429, -1.154695 ], [ 1.846147, 0.788776, -2.336918 ], [ 4.574394, -0.390791, -2.941829 ], [ 3.205785, -0.23623, -4.088738 ], [ 3.214485, 2.240083, -3.446801 ], [ 4.521676, 1.721223, -4.498488 ], [ 4.932534, 1.743655, -1.483609 ], [ 6.115679, 1.848645, -2.799169 ], [ 5.317445, 4.154082, -3.309967 ], [ 5.916963, 3.957171, -1.678775 ], [ 3.481788, 3.533506, -0.954856 ], [ 3.011141, 4.259695, -2.484462 ], [ 3.947698, 5.198231, -1.314916 ], [ -6.833189, 2.426268, 4.677066 ], [ -6.528998, 1.016062, 4.738572 ], [ -5.113792, 0.8207, 4.464635 ], [ -7.298896, 0.308872, 3.736886 ], [ -6.840646, 0.499795, 6.048045 ] ]

[ false, false, false ]

C28H40BBrClF9N2O5

BBrC28ClF9H40N2O5

A40B28C9D5E2FGH

[ "B", "Br", "C", "Cl", "F", "H", "N", "O" ]

[ 0.011494252873563218, 0.011494252873563218, 0.3218390804597701, 0.011494252873563218, 0.10344827586206896, 0.45977011494252873, 0.022988505747126436, 0.05747126436781609 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 35, 6, 6, 6, 6, 6, 6, 6, 9, 9, 6, 9, 9, 6, 9, 9, 6, 9, 9, 9, 7, 5, 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8, 17, 8, 8, 8 ]

87

8

0

[ 0, 0, 0 ]

[ "OMol25_train_data0021_492737" ]

null

data/MD/9282/MD_1146269655456585743679282.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "B1Br1C28Cl1F9H40N2O5", "data_id": "elytes", "homo_energy": [-7.367183440851163], "homo_lumo_gap": [5.550796212338625], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [200.000035502353, 200.000035502353, 400.000071004706], "lowdin_charges": [0.141179, -0.125914, -0.121013, -0.072546, -0.092364, -0.141536, -0.681395, -0.162538, 0.777435, -0.117443, -0.190238, -0.031936, -0.091455, -0.071433, -0.044035, -0.419659, 0.136772, 0.127172, -0.355115, 0.199989, 0.138222, -0.3603, 0.189048, 0.174486, -0.559192, 0.172448, 0.204256, 0.172061, 0.20422, -0.639339, 0.216959, -0.065828, -0.038506, -0.033313, -0.089275, -0.110342, -0.17955, -0.189319, -0.202749, -0.222641, -0.259872, -0.105649, 0.039355, 0.115259, 0.095329, 0.118058, 0.107328, 0.091772, 0.064457, 0.088841, 0.076576, 0.112254, 0.074576, 0.084831, 0.066279, 0.079348, 0.116007, 0.125173, 0.137063, 0.101749, 0.133446, 0.09342, 0.077595, 0.09631, 0.092617, 0.096788, 0.092735, 0.120166, 0.122303, 0.094384, 0.100814, 0.118957, 0.116794, 0.097018, 0.115191, 0.090335, 0.112288, 0.107937, 0.101853, 0.064472, 0.06295, 0.069144, -0.381978, 0.619936, -0.418981, -0.392667, -0.377837], "mulliken_charges": [-0.059558, -0.412756, -1.415833, 0.605956, 1.883084, -1.961907, 0.118901, -1.622111, -0.12625, 0.662011, -1.744894, -1.264237, 0.74821, -2.729321, 0.617867, 0.583867, -0.293413, -0.347538, 0.590812, -0.222048, -0.313078, 0.661033, -0.261476, -0.297052, 0.609895, -0.247816, -0.284619, -0.264423, 0.58546, 0.162232, -0.692879, 0.525047, -1.048344, -0.953439, 0.129556, -2.310562, 0.901885, -0.752437, -0.656014, -0.186874, -0.706033, -0.991887, 0.455652, 0.340131, 0.085297, 0.55586, 0.472174, 0.629434, 0.408961, 0.396154, 0.432342, 0.68634, 0.57807, 0.476192, 0.185716, 0.316732, 0.837937, 0.353484, 0.485505, -0.41016, 0.355621, 0.399247, 0.230547, 0.391974, 0.335372, 0.332796, 0.161904, 0.473085, 0.933261, -0.20739, -0.180957, 0.301653, 0.36817, 0.2557, 0.424921, 0.010926, 0.362068, 0.329449, 0.372429, 0.166507, 0.291732, 0.379191, -0.68153, 1.700508, -0.638225, -0.673577, -0.700225], "n_basis": 2170, "n_scf_steps": 13, "nl_energy": 40.84260113635663, "num_atoms": 87, "num_ecp_electrons": 0, "num_electrons": 400, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/pyridinium_mol1881_dimer1_0_1/step5/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["Old DensityContainer found on disk!Will remove this file -If you want to keep old densities, please start your calculation with a different basename.", "B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "11462696554565857436792829484093499167012828983680054207962594790002582824996955597188281775229401205319910536696025647120262800055778231570495342235553338", "id": "MD_1146269655456585743679282"}

PO_1000836211212403143502621

10008362112124031435026217712485002335457623385255845549079577450769290684699438240010107548142200578451055102025336038556868242206778036926158853386796591

2025-06-19T04:07:48

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-48,189.18843

[ [ -2.6868973135486574, -0.29981744203445626, -5.418745586998928 ], [ -4.860984000694197, -2.050897206431961, 1.0632388602980094 ], [ -11.981119900128697, -4.690487760919389, 3.208148100933672 ], [ -0.8250925718120388, -2.957345813295392, -5.0604971472854245 ], [ 4.197268684967408, 10.408390582033398, 14.083886185680354 ], [ -0.5484735268585806, -1.306283974849489, -3.1888532558096463 ], [ 9.857731000258667, 0.6802702902720991, -9.23651638293663 ], [ -5.3885331171226545, 3.743835427966071, 9.330986279225707 ], [ -0.7066248195649097, 0.24546683680110568, 0.6823518041258547 ], [ 0.18951705670330823, -0.12090731795403568, -0.632227270054268 ], [ 1.6267151866067746, -1.0200494147266477, -0.5458171142947534 ], [ -3.296401429265978, -8.06168011850925, 5.50887170701467 ], [ 5.098898992722394, 9.64411190648938, 2.0383403490250025 ], [ -6.076960489897316, -10.889292478833129, -1.7035837207073152 ], [ 1.9023065101273624, 2.383845217805942, 2.793784610598742 ], [ 5.449339402924745, 5.990723060861159, -5.116884837706565 ], [ 0.545605358222475, 1.3935795157601674, 1.3236703413755186 ], [ -0.14001298129323542, 0.8307418001025989, 0.3170944338237843 ], [ -3.32871922141307, -3.461916104869328, 5.396127899321583 ], [ -8.846870914609358, -2.1732947358902783, -13.726834954532851 ], [ 3.004044043614673, 0.9815319724828586, 7.741320691957624 ], [ -0.8901470916868097, -4.357782564546209, -6.504000291101056 ], [ -0.19555688701548773, 1.3423737813059364, 1.2346000706633462 ], [ -2.5495152908960392, 0.4064985880175751, -7.272460454874672 ], [ 10.710253079676043, -0.48273915583480664, 14.317391632611411 ], [ -0.4964977983717368, 1.0892207852926825, -1.152062665042617 ], [ 2.747643846908789, 1.4750086215688956, 3.1597278484316655 ], [ -1.5104206337590234, -7.93056963400312, 1.9607756629801907 ], [ 0.531407622654659, 3.766918948149189, -0.13095482990904597 ], [ 0.2526377983230745, 1.725223669201002, -0.8848059330001886 ], [ -0.4623212013434578, -2.453495070706253, 1.3371492478674765 ], [ 0.9535800166758823, 4.010355744585696, 0.030781197938294622 ], [ -0.36319591105448, -0.42775595633210883, -1.4607795699622217 ], [ -0.06548199151849404, 3.800308684706849, 2.2604489175385254 ], [ -1.7929577929918579, -0.28960244840693233, -2.182816405787222 ], [ -1.6481067665164144, -1.5635336126816402, -2.409160198590451 ], [ 2.4343647761969174, 3.4292422149076343, -0.09584157992871381 ], [ -1.2476761366817175, -1.977085559953748, -2.800336810387411 ], [ -0.17814002720367356, 1.3218805449083673, -3.301256443730326 ], [ 1.498158373374426, -0.6375134071291024, -1.2549672715744769 ], [ 2.4775686713691316, -2.6169146570301365, -6.008541629861084 ], [ 2.2726774450471114, 0.7536768337057729, -1.0001819848855698 ], [ 0.49851369766788506, 0.21376600661496492, 0.9091037338755811 ], [ 1.3018648138258002, 2.3492584269484817, 1.7834658964717602 ], [ 2.536611437380354, -2.2172650769724767, 0.606860764358534 ] ]

null

18.00854

5.972205

null

CO_1056205039144616102363112

10562050391446161023631128014118310788200952683410508767985565666826702966559953638332750774029023460212760366328497397369609067271108371898104926657144091

12493614918149882469465081443084084502246158404952171269163381644066071912697893251304450537920742821157158065575072220658622192622831071623022976329252235

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -5.820134, -2.108435, 0.174388 ], [ -4.348123, -1.630303, -0.278513 ], [ -3.763511, -1.933598, -1.498226 ], [ -2.597092, -1.639521, -1.851673 ], [ -1.915325, -0.958081, -1.130699 ], [ -2.570062, -0.439519, 0.266216 ], [ -3.892762, -0.887555, 0.741994 ], [ -4.43308, -0.26159, 1.737672 ], [ -4.327859, -0.999673, 2.55218 ], [ -3.916229, 0.603795, 2.174445 ], [ -5.538081, 0.083482, 1.760853 ], [ -1.879357, 0.564885, 0.985311 ], [ -1.04984, 1.406968, 0.674802 ], [ -1.227529, 2.227276, -0.391719 ], [ -1.849567, 1.635384, -1.214593 ], [ -0.58748, 3.253446, -0.775427 ], [ 0.015012, 3.556474, 0.022556 ], [ -1.257193, 3.963469, -1.230105 ], [ 0.627558, 3.014534, -2.033936 ], [ 1.362482, 1.836165, -1.350056 ], [ 1.238495, 0.509777, -2.103691 ], [ 1.8852, -0.447046, -1.323349 ], [ 2.827334, -0.19548, -0.346898 ], [ 2.919875, 1.002722, 0.307746 ], [ 2.258951, 2.173653, -0.643784 ], [ 2.442301, 3.01402, 0.010508 ], [ 3.668557, 0.909095, 0.960264 ], [ 3.711477, -1.521873, 0.315219 ], [ 3.680313, -2.811254, -0.467053 ], [ 4.901012, -1.26644, 1.073567 ], [ 2.546047, -2.009811, 1.461337 ], [ 2.375077, -3.144257, 1.415914 ], [ 2.802912, -1.713904, 2.440022 ], [ 1.911848, -1.669521, -1.899064 ], [ 0.604302, 0.283182, -2.859373 ], [ 0.054753, 2.80315, -2.847878 ], [ 1.151277, 3.797343, -2.362012 ], [ -0.126782, 2.282649, 2.233249 ], [ -1.741678, 0.237687, 2.07456 ], [ -1.042163, -0.363552, -1.114169 ], [ -2.128619, -2.018895, -2.590133 ], [ -4.609994, -2.609797, -1.889775 ], [ -5.965542, -2.604011, 1.109423 ], [ -6.265332, -2.988044, -0.60215 ], [ -6.689229, -1.222981, 0.028312 ] ]

[ false, false, false ]

C17H21N3O2S2

A21B17C3D2E2

[ "C", "H", "N", "O", "S" ]

[ 0.37777777777777777, 0.4666666666666667, 0.06666666666666667, 0.044444444444444446, 0.044444444444444446 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 7, 6, 7, 1, 6, 1, 1, 6, 6, 6, 6, 6, 6, 6, 1, 1, 16, 8, 8, 7, 1, 1, 1, 1, 1, 1, 16, 1, 1, 1, 1, 1, 1, 1 ]

45

5

0

[ 0, 0, 0 ]

[ "OMol25_train_data0011_931535" ]

null

data/MD/3147/MD_5014002058051808187343147.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C17H21N3O2S2", "data_id": "geom_orca6", "homo_energy": [-7.7653404411597045], "homo_lumo_gap": [7.584411935483686], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [95.999984450286, 95.999984450286, 191.999968900572], "lowdin_charges": [-0.056727, -0.203081, -0.058778, -0.206354, 0.022928, -0.007178, -0.30988, -0.092312, 0.132616, 0.10359, 0.144311, 0.005168, -0.632234, -0.039586, 0.251164, -0.244775, 0.03867, 0.122978, -0.002805, -0.313353, 0.036329, -0.09343, -0.392581, 0.086651, -0.027179, 0.124453, 0.054105, 0.650497, -0.376741, -0.295882, -0.135138, 0.145123, 0.075653, 0.20845, 0.06827, 0.056871, 0.0602, 0.31337, 0.197451, 0.066653, 0.088724, 0.145247, 0.039, 0.116965, 0.132579], "mulliken_charges": [-1.436307, 1.109197, -0.67743, -1.278391, 0.765389, -0.196766, 0.799557, -1.560351, 0.364786, 0.384841, 0.301848, 0.181597, -0.269107, -0.063741, 0.366512, -0.880207, 0.386079, 0.444174, -1.903306, 0.838054, -1.071499, -0.01923, -0.042844, -0.877145, 0.230242, 0.316738, 0.672747, 1.264535, -0.703458, -0.648398, -0.583029, 0.306451, 0.26871, 0.149745, 0.645241, 0.51603, 0.583207, -0.456185, 0.378796, -0.349727, 0.710692, 0.108356, 0.35802, 0.313502, 0.252073], "n_basis": 1101, "n_scf_steps": 15, "nbo_charges": [-0.65551, 0.03781, -0.21722, -0.2423, -0.18251, 0.17365, -0.07042, -0.66883, 0.24631, 0.24546, 0.25262, -0.63247, 0.4785, -0.57812, 0.37624, -0.19193, 0.25011, 0.19778, -0.41457, -0.05184, -0.20092, -0.14394, -0.43115, -0.05815, -0.18312, 0.2469, 0.21762, 2.24651, -0.93441, -0.90415, -1.11559, 0.42355, 0.39524, 0.24464, 0.21667, 0.18536, 0.20987, -0.53422, 0.45302, 0.21656, 0.21627, 0.22867, 0.22148, 0.20818, 0.22236], "nl_energy": 19.43386872285032, "num_atoms": 45, "num_ecp_electrons": 0, "num_electrons": 192, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "geom_orca6/geom_112879217_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "5014002058051808187343147722705912872535044801669133861674879134931281978599200709875802651352699011592827658032836908106676055611177387504049501804142149", "id": "MD_5014002058051808187343147"}

PO_1000846860212481676653941

10008468602124816766539416504763545745874265517581758969527343861755700243995874687690003751084087075876185540395745687677928725010961890001079766188486510

2025-06-19T02:16:15

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-7,763.538619

[ [ 0.0764139116053935, 0.18744099358866423, -0.24273534801932642 ], [ -0.432979461329227, 0.08244474305583217, -0.08970204222844587 ], [ -0.12345553848870447, -0.13158598436051452, -0.013735862561209188 ], [ 0.3747324003841623, -0.3781282108506835, -0.11911479611732863 ], [ 0.6474438310373477, 0.4085501228062169, -0.41288459168540764 ], [ 0.20942989222962724, 0.06048484646070823, -0.11185065780979188 ], [ -0.10974482131830253, -0.20625720211221163, -0.1965142630605783 ], [ -0.07750488218078513, -0.17626343028727354, 0.09812970764803892 ], [ 0.04694335931310105, -0.10562308553066503, 0.06122275312345662 ], [ 0.33127468588878944, 0.17050287322146246, 0.052431996488137685 ], [ -0.9425533771414022, 0.08843438543053135, 0.9747531556445217 ] ]

null

1.358812

0.454038

null

CO_3779481605623706123062600

3779481605623706123062600197502429587081113708080925900752049558631915146528661319950840463802778164285289904174699080775089637760563011336559287870796662

13002234909308633177127991094893044802497731986915721626511329771716049094470693781885631903788248737058661824053188470519526385348487197160991635262322129

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 2.036986, -0.194295, -0.485307 ], [ 0.699817, -0.155777, -0.186526 ], [ -0.089303, -1.35476, -0.514753 ], [ -1.359242, -1.310612, -0.440179 ], [ -0.739739, 1.712874, 0.864433 ], [ -0.002894, 0.87782, 0.201925 ], [ 2.464619, 0.553794, -0.045061 ], [ 0.498013, -2.188843, -0.906007 ], [ -1.771961, -2.18953, -0.740415 ], [ -1.562116, 2.29059, 0.453782 ], [ -0.252937, 1.93258, 1.799216 ] ]

[ false, false, false ]

C4H5NO

A5B4CD

[ "C", "H", "N", "O" ]

[ 0.36363636363636365, 0.45454545454545453, 0.09090909090909091, 0.09090909090909091 ]

[ 8, 6, 6, 7, 6, 6, 1, 1, 1, 1, 1 ]

11

4

0

[ 0, 0, 0 ]

[ "OMol25_train_data0024_515915" ]

null

data/MD/8503/MD_1328445360442292718988503.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C4H5N1O1", "data_id": "trans1x", "homo_energy": [-8.505979945970932, -8.506116002901054], "homo_lumo_gap": [9.140168508654835, 9.140250142812908], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [22.000000586719, 22.000000586997, 44.000001173716], "lowdin_charges": [0.035149, -0.347498, -0.180148, 0.100011, 0.033627, -0.050835, 0.112198, 0.118568, 0.048102, 0.066927, 0.063898], "lowdin_spins": [5.5e-05, 9.4e-05, 1.2e-05, 6.7e-05, -0.000115, -8.7e-05, 0.0, -3e-06, 4e-06, -1.2e-05, -1.6e-05], "mulliken_charges": [-0.51416, 0.18953, -0.205731, -0.576768, -0.631749, 0.284792, 0.319896, 0.378098, 0.244697, 0.26986, 0.241536], "mulliken_spins": [3.5e-05, 0.000183, -1.2e-05, 8.7e-05, -0.000128, -0.00011, 0.0, -9e-06, -0.0, -2e-05, -2.6e-05], "n_basis": 270, "n_scf_steps": 20, "nbo_charges": [-0.66704, 0.11637, 0.09012, -0.60124, -0.43958, 0.05643, 0.48797, 0.16982, 0.33963, 0.2258, 0.22173], "nbo_spins": [4e-05, 0.00018, -3e-05, 9e-05, -0.0001, -0.00014, 0.0, 0.0, 0.0, -1e-05, -2e-05], "nl_energy": 4.713555170848204, "num_atoms": 11, "num_ecp_electrons": 0, "num_electrons": 44, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "trans1x/t1x_rxn9293_1322_687_0_1/orca.tar.zst", "spin": 1, "unrestricted": true, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "13284453604422927189885033628945908164235722735001073988289141117965323486208569548045266184304420108468333077652375808852614346512935362983108554282498867", "id": "MD_1328445360442292718988503"}

PO_1000864232651800041306060

10008642326518000413060606142507248775845613322248520828957849111802097024198241982007907569332862260173273925262734066574510875227326434781681203508659290

2025-06-19T02:19:02

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-85,773.036982

[ [ 0.8286846603086443, -1.1139633870484078, -0.13292768893503937 ], [ -1.2737155001253306, 0.7573094942133128, -1.5025068804779327 ], [ 1.0323279759065127, -0.5763146166889099, 0.6770848474820451 ], [ 0.4103037181381365, -0.17702349986093796, 0.1858028922194299 ], [ -0.2417974095155961, 0.9293852656229388, -0.05905371891151305 ], [ -0.6604996367612852, 0.47104156116892987, 0.6014924548204891 ], [ 1.41265154906749, 1.2527367365702928, 1.5526741977093386 ], [ -0.45874839612201124, -0.25653271137277583, -2.3369257183319707 ], [ -1.0719972210310615, -0.2157718786080304, 1.9105703962632725 ], [ 0.3677088659285419, 0.6805849933226928, 0.023867192485576956 ], [ 0.9399745604768145, 0.5161261670229114, 0.4687244828258328 ], [ -0.8531496343241481, -0.409053699109234, -2.0718815749923114 ], [ 0.6790581693066423, 0.5739766609865742, 0.6834961508068863 ], [ -1.0207527657603113, 0.18096140175872696, 0.628895685749543 ], [ 1.154928262575368, -1.264065635015131, 1.1602268437904386 ], [ -0.9045830142693887, -1.1327134153716096, 0.34704357129448793 ], [ 0.06049513087412632, 1.0607465869723351, -0.08414115704914711 ], [ -0.2338009695506238, 0.0014819325514805618, -0.13041222425710722 ], [ 0.05602069112831524, -0.16932263393760177, -0.23889638217861955 ], [ 0.19020030170873944, -0.8226549087216145, 0.7397945725195572 ], [ -0.6159728060690342, -0.3426124803512341, -0.4768445414400907 ], [ -0.22306892703850503, -0.17587298253185554, -0.0307856202360644 ], [ -0.010173444597314871, -0.05418404915804454, 0.29119103032555854 ], [ 0.2220788465587449, 0.3215873340916809, -0.15347353010724218 ], [ 0.06961586291396486, 0.5928611065931507, -0.49693267479312103 ], [ -0.309507724889389, -0.2307959153719232, -0.48382884085852085 ], [ 0.10398889223852956, 0.031153853658499337, -0.16781529888497848 ], [ 0.3989244774896169, -0.34439276373597366, -1.0799031067358873 ], [ 0.671652774580808, 0.17943432063234097, 1.578639307688073 ], [ 0.0317018072054155, 1.172523916914456, -0.4964387144166499 ], [ -0.1898905865986535, -0.7166141731620407, -0.2907579022544554 ], [ -0.8211085443200696, -0.5822110822780412, -0.5231135003433 ], [ 0.8531689175993069, 0.0491232950032678, 0.6194024008336338 ], [ 0.9122329209242381, -4.560989409638614, 2.1980166145529663 ], [ -0.849883458888762, 2.1011991466350097, -1.2153135559141892 ], [ -0.31331095239346807, 0.582274639952965, -0.4457624729872495 ], [ 0.3770353376588094, 0.1872732548058151, -0.13478783078997042 ], [ -0.44157697383641986, 0.36598195864944233, 0.25644462537184987 ], [ -1.915778474640263, 0.1455029554420164, -2.844294913017641 ], [ 1.1229427598258146, -0.11250510645765244, 3.1672679689732766 ], [ -1.3972881266608, 4.2750257923872725, -1.640180620517155 ], [ 0.15069113347904337, -1.065679043069721, 1.232128931807246 ], [ 0.45002500239458076, -1.213779481386679, -2.582446342615253 ], [ 3.141790391612627, -1.2385450173843267, 2.9455115387751887 ], [ -1.4640883742912258, 0.48543454632548827, -0.9637459536514019 ], [ 1.2648270415625398, -0.23511665455920083, 0.8506918137834244 ], [ -1.6888030131648943, 0.25816623617803913, -1.3801931689889722 ], [ 2.4228400110985318, -0.5141030172153035, 1.458734977152637 ], [ -1.0745040982237895, -0.18044671828921835, -0.5669261299457313 ], [ 0.25793149444177116, 0.735224076352421, 0.2740887192981369 ], [ -1.6640218448588513, 0.8008635222403461, -0.24592043085491086 ], [ 0.22734719159836592, 1.4487653696292686, -0.8622126708047111 ], [ -0.33562108468754526, 0.15636591853694753, 0.01960625716232555 ], [ -0.2658602629664523, -0.3246763090838732, 0.4426521064151477 ], [ 0.10097293658160579, 0.5002588597808016, 0.5792007316264303 ], [ 0.38926823604309807, 0.515816863289362, -0.13751294323543045 ], [ -0.5728324171496768, -0.5459405272557707, -0.5042083316436861 ], [ 0.22874309503160414, 0.23500244614819285, -0.1345874389945188 ], [ 0.3582061193522882, 0.6608658647231036, -0.4667033384788415 ], [ 0.05743474655123637, -0.7394166203264421, 0.2169461015100415 ], [ -0.034494488247032405, -0.012961446230826552, 0.09502335199717009 ], [ -0.6364548838780449, -0.27423666058515617, -0.32853399255700105 ], [ 0.5485122990971669, -2.787646769826688, -1.4939286512458987 ], [ -0.12993554169517849, -1.1226535621204976, 0.061434200663332675 ], [ -1.407362069558295, -1.222150891064875, 3.5243520073995835 ], [ 0.29395434936686676, 1.9872970568807102, -1.435592990079237 ], [ 0.5515220841060399, 0.6404584517555085, 1.2205860147191776 ], [ -0.12437018279604284, -0.03511787796637031, 1.308254982681067 ], [ 0.8469795519160285, 0.2700057557490856, -1.7591687126611728 ], [ -0.32817851180720453, 0.41127976039358083, -2.3191690615008227 ], [ -2.0155558481620153, 2.529273405562409, 2.2578745745937745 ], [ -0.007373924420774923, -1.0479950970414391, 2.131885419437455 ], [ 0.9635939500210825, -1.5255142960017567, -1.5308841996238813 ], [ 0.23929855416533416, -0.29939562681811305, 0.24717754612907178 ], [ -0.042357179415502356, 0.2301162184891212, -0.0667559218085936 ], [ 0.3525386876499779, -0.45015340329610576, -0.32862336410960424 ], [ -0.08709849154958775, 0.3404995990365533, -0.6283130223073408 ], [ 0.05291222717269568, -0.4342861474760631, -0.12881088966584256 ], [ 0.05821281384838242, -0.024784459318336952, 0.7997949202641389 ], [ -0.10080720325937316, -0.08261613280544473, 0.1773884422710791 ], [ 0.5021104655725958, 0.25300274073321566, -0.35121714052575254 ], [ -0.027873639998797575, 0.0997488342745169, -0.3018679998038234 ], [ 0.0999206354006662, -0.18081243203036584, 0.07178700543065915 ], [ -0.1363846402393311, -0.4376625204012241, 0.17763861062747427 ], [ -0.04074000682757383, 1.3535258392620502, -1.849109199014717 ], [ -0.07803406667321328, -0.27252044909601136, 0.4682044514613467 ], [ 0.30261716789926457, -1.374271660853168, -0.3939743836232189 ], [ -0.04643001281733678, 0.6083113294490894, 0.13047722174990958 ], [ -0.12541199387529597, -2.1101144989388887, 0.08144129283862853 ], [ -0.25107523597039605, -0.6554730782811238, -1.0528148359677627 ], [ 0.1781851243565119, -0.6355768006604079, 0.5493424569482757 ], [ -0.219516330689425, 2.376001398536094, -0.056310043099833375 ], [ -0.16928787262024858, 0.3437218600266441, 0.03971279961537439 ], [ 1.065989735199082, 0.5189746410073213, -1.6791943371304343 ], [ -0.9988297902093582, -1.4463174221254265, 1.1246464243305891 ], [ 0.6704669302916344, 1.4377086481855408, 1.2838792773740322 ], [ -0.760646734945418, -0.1329123651590464, -1.3107333720486272 ], [ 1.644536121021786, -0.6789150102718624, 2.8355286332862577 ], [ -0.6086971492184692, -1.511512735619891, -0.51463929795299 ], [ -0.39666139231696484, 2.3089612155406245, -1.337188174372264 ], [ 0.2813666901417209, -1.7169455391525084, -0.6907561239269886 ], [ 2.537167824146273, -0.055959498868477564, 1.6134164116158343 ], [ -0.2632723445959897, -0.4048646004137079, -0.014414479580602262 ], [ 0.43006326448245874, 1.3689057681522763, -0.266615396021676 ], [ -0.4445106027639318, -1.099445137736417, -0.19971271563360618 ], [ -0.914472557634297, -0.2957903742723324, -0.07833087484445952 ], [ 0.5198312812229817, -2.313211609340122, 0.4471454694816481 ], [ 0.6173206298695428, -1.5721399183623057, -0.9352169394075363 ], [ 0.20906952638345713, 0.16780203199166915, -0.05154460587635726 ], [ -0.9446330398007424, 6.6255571726065785, 0.9474622819320606 ], [ 0.1817358180891096, 0.16491267746392213, 0.6669765032216667 ], [ 2.337974985610952, -0.32878081847903534, 1.5676532915865942 ], [ 1.8964598210991745, -2.721252499415942, -2.0085207437412995 ], [ -4.252934872365202, 0.8365114588742851, -1.2297862452747381 ], [ 0.13123425742161565, 0.4271658366901785, -0.3611685446373707 ], [ 0.012226162093499767, -0.1735302959993474, 0.04132853238542438 ], [ -0.14419683493791818, -0.2688864516147271, -0.6351390960253337 ], [ -0.751774165801358, 0.28646652506748643, 0.38650990494229764 ], [ 0.035145697304666254, 0.5299609142191355, 0.22919504357926235 ], [ -0.1574442392838349, -0.08510701773530761, -0.32318614900165815 ], [ -0.0006583053028923333, -0.11578161772852368, -0.14829805332078658 ], [ 0.14341156855137946, -0.19293585283381884, -0.051118059829841724 ], [ 0.08371929041073681, 0.4342392505508767, 0.15853988926733176 ], [ -0.02004807556276696, 0.358497579628557, 0.4642474719766672 ], [ 0.02838112437891353, 0.17419508048269317, -0.020229492615462176 ], [ 0.04986151019841874, 0.17238044715713718, -0.10896233172338667 ], [ -0.33114551365625816, -0.21446483250672455, -0.26108721527704676 ], [ -0.573295729974162, 0.5102092354510781, 0.03600552568848619 ], [ 0.17844357166570868, 0.2478533349347749, -0.109905361011759 ], [ -0.037419735377608586, -0.015163801942244747, 0.1606957080080331 ], [ -0.23419702231135467, 0.180379458225464, 0.3941945214924332 ], [ -0.1619289634430641, -0.3852250217519078, 0.1306759166171472 ], [ -0.1126927455804656, -0.38859584109382295, 0.30158445852588645 ] ]

null

6.759292

1.415303

null

CO_5092263681299021348310851

5092263681299021348310851841492899711782469539649108991237587714034252127747508749318055904952853121641294016091825951267350536093955450529174747618515694

3966200288051937211321847621526289345667328930391348072921317483239440468072510522785959369756835098135459976331419582133627935288982696177649048472956599

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -0.12704, -10.46658, -2.53298 ], [ 1.19076, -10.19249, -1.7777 ], [ 2.13244, -10.93821, -1.90981 ], [ 0.00436, -11.38821, -3.09993 ], [ -0.96394, -10.72043, -1.88239 ], [ -0.2355, -9.73874, -3.33709 ], [ 1.24115, -8.97415, -1.19444 ], [ 2.49254, -8.36472, -0.54633 ], [ 2.7493, -8.84961, 0.84344 ], [ 2.82249, -8.10956, 1.80757 ], [ 2.60494, -6.83082, -0.75559 ], [ 3.12349, -6.35962, -2.1026 ], [ 2.20996, -6.02178, -3.14549 ], [ 4.49449, -6.33666, -2.44022 ], [ 2.61072, -5.52812, -4.39713 ], [ 4.93237, -5.86483, -3.66823 ], [ 3.99846, -5.51367, -4.6407 ], [ 0.38935, -8.4516, -1.04783 ], [ 3.31334, -8.78245, -1.12933 ], [ 3.38129, -6.39445, -0.12713 ], [ 1.77086, -6.24107, -0.37534 ], [ 1.158, -6.03461, -2.90131 ], [ 5.24328, -6.66062, -1.73257 ], [ 1.84956, -5.33065, -5.13742 ], [ 5.9914, -5.99831, -3.83272 ], [ 4.42304, -5.06396, -5.52607 ], [ 2.68417, -10.7732, 0.19891 ], [ 2.79041, -10.18995, 1.01661 ], [ 3.0663, -10.86171, 2.24414 ], [ 3.68322, -10.34609, 2.9801 ], [ 2.17224, -11.0231, 2.84638 ], [ 3.73751, -11.71263, 2.12788 ], [ 0.10794, 8.07653, 5.10694 ], [ -0.16377, 6.79986, 4.42538 ], [ 0.22281, 5.72465, 4.98765 ], [ 1.06032, 8.478, 4.76068 ], [ -0.74771, 8.75143, 5.12851 ], [ 0.3959, 7.71929, 6.09565 ], [ -0.89081, 6.7571, 3.32679 ], [ -1.54328, 5.57743, 2.61369 ], [ -1.31093, 5.76838, 1.15169 ], [ -1.35187, 6.91449, 0.62462 ], [ -3.02376, 5.29123, 3.20881 ], [ -3.62141, 3.97087, 2.66687 ], [ -4.59113, 3.79958, 1.80088 ], [ -3.24246, 2.57531, 3.08716 ], [ -4.88993, 2.46007, 1.62109 ], [ -4.09215, 1.68671, 2.38154 ], [ -2.20389, 1.98491, 3.9241 ], [ -3.90927, 0.27114, 2.45747 ], [ -1.96736, 0.60654, 3.9138 ], [ -2.86953, -0.26708, 3.24447 ], [ -0.91919, 7.59077, 2.75732 ], [ -0.88798, 4.74182, 2.85953 ], [ -3.69303, 6.03894, 2.78323 ], [ -3.04521, 5.21965, 4.29624 ], [ -5.07118, 4.66023, 1.35902 ], [ -5.73298, 2.11576, 1.18427 ], [ -1.68036, 2.52284, 4.70059 ], [ -4.59119, -0.27134, 1.81942 ], [ -1.16107, 0.19778, 4.50474 ], [ -2.58706, -1.30707, 3.31542 ], [ -1.10316, 4.74184, 0.3847 ], [ -0.93619, 4.72721, -1.08289 ], [ -0.84737, 3.22467, -1.51202 ], [ -0.7623, 2.30297, -0.64814 ], [ 0.30561, 5.44158, -1.58552 ], [ 0.59395, 5.33153, -3.06808 ], [ 1.51332, 4.38521, -3.5342 ], [ -0.13808, 6.13549, -3.90337 ], [ 1.79935, 4.26967, -4.9419 ], [ 0.07348, 6.08195, -5.30135 ], [ 1.04928, 5.20246, -5.71946 ], [ -1.20202, 3.80172, 0.74036 ], [ -1.84011, 5.12329, -1.54566 ], [ 1.11648, 5.08783, -0.94876 ], [ 0.20631, 6.4587, -1.20642 ], [ 2.06452, 3.86095, -2.76757 ], [ -0.92011, 6.82339, -3.61765 ], [ 2.54962, 3.63787, -5.39392 ], [ -0.63921, 6.58038, -5.9417 ], [ 1.23573, 5.13271, -6.78095 ], [ -1.20208, 3.6846, -3.44647 ], [ -1.11443, 2.94297, -2.76647 ], [ -1.19955, 1.55542, -3.22686 ], [ -2.23759, 1.29549, -3.43423 ], [ -0.77826, 1.76722, -4.20959 ], [ -0.66198, 0.78795, -2.66998 ], [ -0.92243, -4.34343, -0.42059 ], [ -1.0244, -6.59472, 0.61718 ], [ -1.42559, -7.08526, -0.44656 ], [ -0.69851, -5.32538, 0.70593 ], [ -0.30775, -5.0578, 1.598 ], [ 0.13739, -9.521, 5.58819 ], [ -0.04073, -8.75567, 4.2116 ], [ -0.31404, -9.47925, 3.02422 ], [ -0.65116, -8.76369, 1.89896 ], [ -0.78532, -7.36842, 1.87476 ], [ -0.48648, -6.68146, 3.01926 ], [ -0.2092, -7.37911, 4.17788 ], [ -0.04733, -6.38341, 5.34589 ], [ -2.38858, -4.27121, -0.93667 ], [ -3.22999, -3.26495, -0.1504 ], [ -3.89796, -3.01604, -1.49877 ], [ -2.60526, -3.43775, -2.20192 ], [ -4.25028, -1.62076, -1.68832 ], [ -5.03658, -1.20523, -2.73249 ], [ -5.40833, -1.86719, -3.66907 ], [ -4.47321, -1.14911, -0.82348 ], [ -5.58867, 0.05892, -2.61943 ], [ -5.21237, 1.23331, -1.99415 ], [ -6.1557, 2.24343, -2.10133 ], [ -7.1735, 1.78037, -2.81975 ], [ -6.73738, 0.51754, -3.26458 ], [ -0.30474, -4.77232, -1.20964 ], [ -0.55631, -3.36055, -0.12394 ], [ 0.77014, -10.40382, 5.49685 ], [ 0.77685, -8.9346, 6.24799 ], [ -0.81032, -9.88277, 5.98701 ], [ -0.20398, -10.55307, 3.05874 ], [ -0.87464, -9.28883, 0.98207 ], [ -0.77458, -5.57411, 5.28078 ], [ -0.13701, -6.9427, 6.27715 ], [ 0.96945, -6.01753, 5.20306 ], [ -2.8193, -5.27022, -1.00413 ], [ -2.59777, -2.41581, 0.10916 ], [ -3.76302, -3.54576, 0.75797 ], [ -4.63504, -3.78372, -1.73435 ], [ -2.74479, -4.02179, -3.11161 ], [ -1.89834, -2.62059, -2.34545 ], [ -4.26597, 1.49972, -1.54722 ], [ -7.88977, 2.5179, -3.15054 ], [ -7.26729, -0.0084, -4.04496 ] ]

[ false, false, false ]

C53H63N9O8

A63B53C9D8

[ "C", "H", "N", "O" ]

[ 0.39849624060150374, 0.47368421052631576, 0.06766917293233082, 0.06015037593984962 ]

[ 6, 6, 8, 1, 1, 1, 7, 6, 6, 8, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 6, 1, 1, 1, 6, 6, 8, 1, 1, 1, 7, 6, 6, 8, 6, 6, 6, 6, 7, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 6, 6, 8, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 6, 1, 1, 1, 6, 6, 8, 7, 1, 6, 6, 6, 6, 6, 7, 6, 6, 6, 6, 6, 6, 7, 6, 8, 1, 6, 6, 8, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

133

4

0

[ 0, 0, 0 ]

[ "OMol25_train_data0013_504546" ]

null

data/MD/4918/MD_2916752711808874511414918.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C53H63N9O8", "data_id": "biomolecules", "homo_energy": [-8.181375322086256], "homo_lumo_gap": [8.447938059580956], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [253.999993084501, 253.999993084501, 507.999986169003], "lowdin_charges": [0.007719, -0.546591, 0.046327, 0.073509, 0.078482, 0.084148, 0.144384, -0.148894, -0.467382, 0.064197, -0.087557, -0.199301, -0.038844, -0.048932, -0.068259, -0.093587, -0.094783, 0.10235, 0.149592, 0.118715, 0.107076, 0.092821, 0.109972, 0.097107, 0.100853, 0.092895, 0.108348, 0.038625, -0.080772, 0.084145, 0.064701, 0.08897, -0.007525, -0.54705, -0.020789, 0.090039, 0.088269, 0.086866, 0.108663, -0.134231, -0.441963, 0.01373, -0.017818, -0.180182, -0.080769, -0.078889, 0.07657, -0.233723, -0.011965, -0.016127, -0.102158, -0.08662, 0.130908, 0.138864, 0.10969, 0.120714, 0.131186, 0.15174, 0.101842, 0.085594, 0.092956, 0.088535, 0.142119, -0.174916, -0.420939, 0.007905, -0.102937, -0.260783, -0.030125, -0.050146, -0.026815, -0.070395, -0.110519, 0.131377, 0.157679, 0.132455, 0.11582, 0.112203, 0.118611, 0.09639, 0.103518, 0.091399, 0.134646, 0.030076, -0.025854, 0.075595, 0.08339, 0.093899, -0.076318, -0.475707, 0.020937, 0.093387, 0.124395, -0.02658, -0.169263, -0.020977, -0.019886, -0.156169, 0.146278, -0.249246, -0.021061, -0.284635, -0.093937, -0.297568, -0.073927, 0.132148, -0.482684, 0.113068, 0.129946, -0.164799, -0.03085, -0.014009, -0.086586, -0.012016, 0.10257, 0.125108, 0.063167, 0.0663, 0.081867, 0.111752, 0.104709, 0.075381, 0.059243, 0.083982, 0.137257, 0.112301, 0.11575, 0.16032, 0.117279, 0.122811, 0.12619, 0.122791, 0.117247], "mulliken_charges": [-1.233073, 0.829263, -0.689707, 0.390777, 0.293669, 0.290231, 0.243389, 0.48105, 0.134527, -0.668492, -1.078184, 0.074686, 0.046457, -0.199665, -0.987849, -0.714314, -0.290029, -0.181455, 0.245133, 0.561073, 0.230377, 0.424603, 0.3835, 0.403887, 0.354195, 0.339986, 0.21604, 0.033421, -0.934363, 0.309622, 0.193638, 0.412938, -1.173287, 0.784258, -0.681977, 0.282215, 0.32829, 0.363724, -0.140279, 0.180788, 0.38561, -0.789864, -1.016459, 0.610285, -1.001347, 1.119661, 0.073798, -0.539626, -0.415984, -0.728419, -0.640923, -0.81893, 0.279977, 0.267813, 0.357705, 0.361893, 0.40379, 0.249262, 0.445841, 0.375882, 0.443747, 0.46356, 0.077948, 0.315187, 0.117527, -0.823852, -1.306275, -0.352784, 0.26214, 0.270978, -1.119626, -0.892397, -0.186636, 0.082659, 0.277105, 0.513858, 0.639465, 0.436629, 0.401019, 0.457043, 0.390348, 0.31997, 0.24753, 0.055078, -1.080556, 0.309116, 0.413785, 0.343347, -0.947238, 0.141379, -0.851252, -0.005283, 0.320676, -1.676711, 0.987373, -0.554486, -0.040141, 0.171946, -0.565964, 0.362149, -1.426928, 0.755626, -1.146761, 0.502608, -1.078049, 0.125802, 0.189927, -0.646132, 0.023855, 0.844201, -0.719296, -0.346418, -0.48363, -0.802394, -0.081144, 0.511683, 0.382631, 0.461372, 0.298829, 0.556995, 0.422825, 0.352712, 0.420216, 0.290962, 0.311938, 0.266423, 0.270302, 0.197581, 0.355989, 0.215534, 0.891283, 0.372227, 0.451845], "n_basis": 3181, "n_scf_steps": 14, "nl_energy": 51.09453567108834, "num_atoms": 133, "num_ecp_electrons": 0, "num_electrons": 508, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "pdb_fragments_400K/3d76_ABS01_state0_0_1_ZINC000979032210_ligstate0_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "2916752711808874511414918641266202828015357860729581259737746393152071997208755524985554005557209709029710127090980820586364707496736872805261448577435587", "id": "MD_2916752711808874511414918"}

PO_1000872849333064652628616

10008728493330646526286169824106095348323406162349736687049601018810572320223625233596959163279158045714088940293125424589876750316675197483027520527335170

2025-06-19T02:19:02

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-130,995.87145

[ [ -0.2118965059438234, 0.23923180832225074, 0.5391636130339162 ], [ 0.12504859412716754, -0.09048993114040622, 0.03741130215860575 ], [ -0.10852133607601873, 0.2710735863942865, 0.10443996661104728 ], [ 0.08191242181731151, 0.16734010756299536, 0.026416698571922987 ], [ -0.08684981443313818, 0.12166065123691122, -0.06789137247201851 ], [ -0.09291622995400346, -0.11096352430834693, -0.1274597748530402 ], [ 0.04385165895135299, 0.13823933135515057, -0.011509338478258467 ], [ 0.10976909253396923, -0.06775505257216163, -0.009801611630183607 ], [ 0.09643982425724446, -0.01915466856913695, 0.10924391896277413 ], [ -0.038317667513142556, -0.049393929342365, -0.013223338818518367 ], [ -0.06505508551750887, 0.04995211588063216, -0.045013077758658586 ], [ -0.043028905877905296, 0.02484333758515555, 0.005813727483182651 ], [ -0.013937077109734242, -0.0036190850818280276, 0.1328135319460985 ], [ 0.023277432798116234, -0.061906923726095464, -0.006476249395576404 ], [ -0.024183489620250503, -0.010311615691586992, -0.03381458567596207 ], [ 0.0009127416908560315, -0.012465326127537594, 0.005059828557569115 ], [ -0.011935010349633466, 0.015682547755053518, 0.04961602125012878 ], [ -0.02437668232630944, 0.00713280634818766, -0.01936781303722699 ], [ 0.006438351332130719, 0.0038952730041709994, -0.024164463455427023 ], [ -0.0063199263116213425, 0.02754104206885635, 0.03905624266276313 ], [ 0.037053198883387636, 0.006690216616739893, 0.006414954291604552 ], [ -0.01099486069701821, 0.004530129844470073, 0.0049065393755723915 ], [ 0.012078735027151361, 0.009095586649031305, -0.017433829093954013 ], [ 0.024523338061651488, 0.00965860686160498, 0.01618843805108966 ], [ -0.02604239734557138, 0.005874662632684871, -0.001349726416990936 ], [ 0.03127310143208216, -0.006951132185156993, 0.013762756302297513 ], [ -0.009249441473766025, 0.007746065920308732, 0.0017477332162712561 ], [ 0.005961771614336145, 0.12085209065398052, 0.13836732088013876 ], [ -0.11834120254001942, -0.29653280607698473, -0.014121116687851069 ], [ 0.0346274142904613, 0.04523486113401983, -0.11140066330068309 ], [ -0.029680662858424155, -0.03464438357260116, -0.0325353074908851 ], [ -0.014147444786201398, -0.009298703814038705, -0.05278310636223149 ], [ 0.026062554795870847, 0.028765504330414873, -0.006382404123136276 ], [ -0.008576635147954176, -0.021542195144147964, 0.06375513566146153 ], [ -0.012094110225211414, 0.012120644011830101, -0.06683547174638259 ], [ -0.02519491025785317, -0.04439390464882211, -0.013601239589566312 ], [ -0.02868286906860047, 0.013374314007496021, 0.04433847166049857 ], [ -0.025642025131204896, -0.052249962370637386, -0.12133021303378781 ], [ 0.016267730878543184, -0.2525760918425659, -0.10672274643539496 ], [ 0.03432345845188947, 0.08328641944996915, 0.011029879124706826 ], [ 0.010537512832315474, 0.018438513440767825, 0.021459919836803197 ], [ 0.06120598952958512, -0.030682878946017626, -0.08556056036704567 ], [ 0.002866677396160115, -0.0013836649812706532, 0.002232077666196493 ], [ 0.019525370250792224, 0.019900237119881828, -0.002981400027838977 ], [ 0.0019040563002263172, 0.0005558725452480957, 0.020673367898587203 ], [ -0.00015164367584982744, 0.002569612114578408, 0.005770378680625375 ], [ 0.008160990579661822, 0.019668015064901217, 0.017703075037239772 ], [ 0.024707891860439226, -0.0840990937982671, -0.036360080841075046 ], [ -0.021374816315768447, 0.036481642607676945, -0.006438351332130719 ], [ -0.06373153293266699, -0.03536310980432481, 0.10584301771161103 ], [ 0.0507854104778334, 0.04414990694047778, -0.1270774003621554 ], [ 0.02866404859204535, 0.028509216748035915, -0.020217511273830095 ], [ 0.08451751515818234, 0.09415591314742078, 0.018785818081896933 ], [ -0.009610372962674108, -0.016201242145795193, -0.016792235962866088 ], [ -0.022852326569479234, 0.00774143793427059, 0.005720859230017243 ], [ 0.0919696011209348, 0.08640609341621443, -0.028437482964444698 ], [ -0.11426878051472172, -0.07819800022309774, 0.024729129174147595 ], [ -0.013870845487321702, -0.11804969084168349, 0.011226259998925374 ], [ 0.0015461072912094813, -0.00031819975115589423, 0.02237728951369737 ], [ -0.0004132791532061929, 0.00204664969226822, 0.0010953928731614188 ], [ 0.003165285339754536, -0.0001443417423229792, -0.005141589644242979 ], [ 0.02132560539756286, -0.024125279840304083, 0.019605640097520464 ], [ -0.07886144773269911, -0.11178504325218443, -0.08320296143508131 ], [ -0.0013254037792571384, 0.011566776927198536, 0.015361674056408916 ], [ -0.032597013971393675, 0.00046439268789413065, -0.022321188038501655 ], [ -0.011713535506674765, -0.031835658846052016, -0.01716355470932645 ], [ 0.037077727209389795, -0.019000196679597146, 0.015624697929576725 ], [ -0.02673942346498285, 0.00691338838791258, -0.00027119998183519487 ], [ 0.08140396041792083, 0.0005776240796273691, -0.024931475008148633 ], [ 0.016977252560257637, -0.0131945424609477, 0.0024063984736332226 ], [ -0.02268551338383771, -0.030560083049805554, -0.008697991226287711 ], [ -0.0014823953500843758, 0.018652583506065495, -0.043564620972853935 ], [ 0.0003822716467506331, 0.032771694733300036, -0.02077266391013892 ], [ 0.05689234658756597, 0.018809780765161092, 0.04268489224906999 ], [ 0.004754227212850387, 0.0018006979453744512, 0.0064734726039535175 ], [ 0.010394508063736848, -0.0007110129216600759, -0.004377714837613888 ], [ -0.0033187287879525304, -0.003976776980509411, 0.005540367774529657 ], [ 0.012264677221750538, 0.0013972918290496303, -0.0011975170984031133 ], [ 0.011357849068609913, 0.009364318371646158, -0.022626789383220384 ], [ -0.0007971963061037215, 0.01452118036981501, 0.01864409886499557 ], [ -0.01844941491899101, 0.029978190938609678, -0.024454638180018605 ], [ -0.010989615646174981, 0.0013577996815241412, 0.0012479107241517842 ], [ -0.005445031262143905, -0.00758213237042428, -0.0009943485113286243 ], [ -0.001725570305355259, 0.0007739535317788242, -0.003172484429147203 ], [ 0.002273215319868878, 0.011428760099127685, 0.011502550765402525 ], [ 0.009136210082032786, 0.009848919931906848, -0.006276166132527344 ], [ 0.019303175498894255, -0.009070338414089881, 0.011548316405113052 ], [ -0.00641917090110597, 0.01130401016436618, 0.0036161026019367794 ], [ -0.00018151989682939668, 0.007269486202514159, 0.02846905611363825 ], [ 0.009719439166973017, -0.0014299448416520857, 0.001724387597812178 ], [ -0.005861344317308436, -0.017752337377512452, -0.006981934003344191 ], [ 0.0018703748462820524, -0.02389953696577687, 0.0030011975236688125 ], [ 0.011144961710855323, 0.004299039074965454, -0.003967161053963492 ], [ 0.005859955921496993, -0.0268071977494081, -0.04564963152717165 ], [ 0.022785632148462878, -0.05176320108355889, -0.007874518243900753 ], [ 0.011491289332709709, 0.09775206398732644, 0.007352584262932374 ], [ 0.11857378454946968, -0.14708757786147666, 0.006285524948737812 ], [ -0.08561655899810719, -0.013781576778852627, 0.041268111456593065 ], [ 0.1137671582502541, 0.0734667072521697, 0.01046305367916846 ], [ -0.0703140717409194, -0.030089879668330197, -0.28942956741737413 ], [ -0.004548281834153013, -0.027174505574635403, 0.0016218005739666687 ], [ 0.012668134760142448, 0.019236841032347535, -0.016645066006853133 ], [ 0.007454965598509522, 0.0122605634563833, 0.004243966041111548 ], [ 0.013471553136364117, -0.02527975666855246, 0.021796425843843302 ], [ -0.004361054087876573, -0.007566294373760411, 0.0016228804373755693 ], [ -0.045540411056671476, -0.013464354046971452, 0.01600542691431464 ], [ -0.02697704483700795, 0.0666263381995256, -0.029585994832910578 ], [ 0.008627028773702847, -0.06436937225285731, 0.003530999080902034 ], [ 0.027852248418887938, -0.025891216468325363, 0.007578789936063399 ] ]

null

0.626761

0.072835

null

CO_1361145908331826497376397

1361145908331826497376397603577524432098547093924109844219899183943688452312002702394103411562244383418377100056677207761133514076482707984135312341355995

92143558382729284180315145015976288909794468959601005201525736309539537711202405415760111456787833108426568940135898053756910382776895298493615358113815

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 0.138897, 0.646081, -0.174335 ], [ -0.98389, 2.117061, 2.25545 ], [ -0.43855, 3.006983, 1.307055 ], [ -1.344508, 3.07573, 0.213695 ], [ -2.43139, 2.220206, 0.494728 ], [ -2.21063, 1.632242, 1.760356 ], [ -3.193329, 0.839538, 2.579412 ], [ -3.689894, 2.140876, -0.326305 ], [ -1.282596, 4.034973, -0.94735 ], [ 0.734211, 3.914367, 1.56639 ], [ -0.510628, 1.890846, 3.661588 ], [ -3.238919, 1.231335, 3.600452 ], [ -2.935164, -0.218042, 2.682922 ], [ -4.203077, 0.902561, 2.164647 ], [ -4.29553, 3.048118, -0.214415 ], [ -4.317264, 1.297648, -0.028623 ], [ -3.482568, 2.021039, -1.396024 ], [ -0.978447, 5.031923, -0.613054 ], [ -2.265521, 4.132572, -1.413541 ], [ -0.576235, 3.746546, -1.732269 ], [ 0.48448, 4.665979, 2.32537 ], [ 1.034647, 4.454822, 0.667017 ], [ 1.611282, 3.366604, 1.922649 ], [ -1.188799, 2.373813, 4.377826 ], [ 0.485544, 2.302552, 3.824703 ], [ -0.483844, 0.828318, 3.920115 ], [ -0.698199, 1.769734, -5.040311 ], [ -0.411907, 1.858303, -3.671047 ], [ -0.961781, 1.091525, -2.756408 ], [ -1.869215, 0.169613, -3.154333 ], [ -2.229288, 0.010845, -4.502806 ], [ -1.60754, 0.836161, -5.452271 ], [ -3.216353, -0.960058, -4.885097 ], [ -3.831851, -1.715187, -3.957702 ], [ -3.5076, -1.573782, -2.566485 ], [ -4.150195, -2.328856, -1.571968 ], [ -3.81275, -2.140467, -0.260869 ], [ -2.814726, -1.203346, 0.043437 ], [ -2.180562, -0.501805, -0.868778 ], [ -2.522301, -0.662001, -2.159794 ], [ -0.209719, 2.430361, -5.744119 ], [ 0.291078, 2.594126, -3.292161 ], [ -1.865949, 0.727621, -6.499475 ], [ -3.460108, -1.065341, -5.935582 ], [ -4.582298, -2.442712, -4.24368 ], [ -4.905498, -3.051208, -1.859663 ], [ -4.284022, -2.705398, 0.532486 ], [ -2.517987, -1.02174, 1.066948 ], [ 2.451377, -5.483215, -1.144044 ], [ 2.259762, -4.469913, -1.678017 ], [ 2.098194, -3.365312, -2.374313 ], [ 1.370217, -2.381425, -1.968638 ], [ 0.741471, -1.425018, -1.726324 ], [ 4.838298, -0.274648, 2.675698 ], [ 3.747731, 0.17203, 3.410541 ], [ 2.493939, 0.287369, 2.811493 ], [ 2.236466, -0.001598, 1.457919 ], [ 3.377482, -0.453443, 0.773609 ], [ 4.64163, -0.599374, 1.339867 ], [ 5.814513, -0.38004, 3.136113 ], [ 3.872024, 0.421962, 4.461261 ], [ 1.680763, 0.628422, 3.443618 ], [ 3.277688, -0.734184, -0.273435 ], [ 5.470442, -0.975673, 0.744144 ], [ -2.262851, -4.925137, 4.537737 ], [ -2.489189, -3.891203, 3.440148 ], [ -3.722366, -3.046856, 3.755039 ], [ -0.754133, -2.622961, 2.961783 ], [ 0.439195, -3.124303, 4.698346 ], [ -0.000691, -2.259747, 5.876332 ], [ 1.924202, -2.947039, 4.398701 ], [ 0.123006, -3.995936, 1.530326 ], [ 0.375421, -5.405625, 2.049681 ], [ -0.745801, -4.026328, 0.272561 ], [ -3.154596, -5.551945, 4.660101 ], [ -2.072443, -4.446361, 5.501734 ], [ -1.421511, -5.583212, 4.321926 ], [ -2.671297, -4.423772, 2.500235 ], [ -3.601717, -2.506173, 4.698719 ], [ -4.613607, -3.678453, 3.85158 ], [ -3.92043, -2.300039, 2.98486 ], [ 0.241481, -4.173937, 4.925089 ], [ 0.177048, -1.201197, 5.667774 ], [ 0.562104, -2.516279, 6.780893 ], [ -1.064484, -2.377718, 6.100698 ], [ 2.163892, -1.90979, 4.166133 ], [ 2.244837, -3.546536, 3.544551 ], [ 2.52904, -3.246236, 5.262414 ], [ 1.079137, -3.53242, 1.268266 ], [ -0.567956, -5.926814, 2.238927 ], [ 0.957762, -5.411296, 2.97365 ], [ 0.929659, -5.974513, 1.29765 ], [ -1.747161, -4.417986, 0.483443 ], [ -0.288865, -4.680345, -0.474025 ], [ -0.852598, -3.035004, -0.172585 ], [ 4.515524, 3.518195, -3.494698 ], [ 3.605788, 2.079099, -2.590896 ], [ 2.926501, 1.002577, -4.040664 ], [ 5.009135, 0.999588, -1.848716 ], [ 2.26268, 2.820917, -1.177228 ], [ 5.274854, 3.134305, -4.175008 ], [ 4.974149, 4.149715, -2.736507 ], [ 3.778548, 4.101374, -4.043945 ], [ 3.757341, 0.740681, -4.695646 ], [ 2.182515, 1.564852, -4.599832 ], [ 2.472027, 0.100135, -3.632758 ], [ 5.768543, 0.776995, -2.59863 ], [ 4.566807, 0.082418, -1.477804 ], [ 5.436569, 1.535409, -1.00354 ] ]

[ false, false, false ]

C42H58AsN5SSbSr

AsC42H58N5SSbSr

A58B42C5DEFG

[ "As", "C", "H", "N", "S", "Sb", "Sr" ]

[ 0.009174311926605505, 0.3853211009174312, 0.5321100917431193, 0.045871559633027525, 0.009174311926605505, 0.009174311926605505, 0.009174311926605505 ]

[ 38, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 6, 1, 1, 1, 1, 1, 1, 1, 1, 7, 6, 7, 6, 7, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 51, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 33, 6, 6, 16, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

109

7

0

[ 0, 0, 0 ]

[ "OMol25_train_data0013_504621" ]

null

data/MD/1929/MD_3010937924642442497591929.json

null

{"basis_set": "def2-TZVPD", "charge": -1, "composition": "As1C42H58N5S1Sb1Sr1", "data_id": "metal_complexes", "homo_energy": [-3.855145903616205, -3.855145903616205], "homo_lumo_gap": [5.681247596939442, 5.681247596939442], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [214.000008036829, 214.000008037409, 428.000016074238], "lowdin_charges": [1.126438, -0.289698, -0.343819, -0.329662, -0.297113, -0.272886, -0.063721, -0.06541, -0.061615, -0.097693, -0.063455, 0.073882, 0.004823, 0.071346, 0.075823, 0.057295, 0.059851, 0.073697, 0.067238, 0.016272, 0.075916, 0.02125, 0.062502, 0.075618, 0.061497, 0.048319, -0.050654, -0.155575, 0.102049, -0.149092, -0.142653, -0.014925, -0.029274, -0.02524, -0.137861, -0.003833, -0.028627, -0.147124, 0.055644, -0.15977, 0.104217, 0.058337, 0.114858, 0.110604, 0.112262, 0.11637, 0.104861, 0.039175, 0.075191, -0.440078, 0.045877, -0.411339, 0.041443, -0.136403, -0.142193, -0.203092, -0.222058, -0.222442, -0.139462, 0.082083, 0.087893, 0.043062, 0.039601, 0.086432, -0.160453, -0.568625, -0.17545, 1.528795, -0.598193, -0.167593, -0.143549, -0.573278, -0.143146, -0.169267, 0.072109, 0.062272, 0.051543, 0.062513, 0.071342, 0.069593, 0.034361, 0.061133, 0.062917, 0.072205, 0.052108, 0.04594, 0.063171, 0.07657, 0.073817, 0.062656, 0.057247, 0.062758, 0.057246, 0.064741, 0.033393, -0.272135, 0.657389, -0.236915, -0.25068, 0.190123, 0.032044, 0.032456, 0.030925, 0.039102, 0.012155, 0.030199, 0.039855, 0.005314, 0.046332], "lowdin_spins": [0.0, -0.0, 0.0, 0.0, -0.0, 0.0, -0.0, 0.0, 0.0, -0.0, 0.0, 0.0, 0.0, -0.0, -0.0, -0.0, -0.0, 0.0, 0.0, -0.0, 0.0, -0.0, 0.0, 0.0, -0.0, 0.0, 2e-06, -3e-06, 3e-06, -1e-06, 1e-06, -3e-06, 2e-06, 0.0, 3e-06, -6e-06, 4e-06, -6e-06, 6e-06, -3e-06, 0.0, -0.0, -0.0, 0.0, 0.0, -0.0, 0.0, 0.0, -0.0, 0.0, -0.0, 0.0, 0.0, 0.0, 0.0, -0.0, -0.0, -0.0, -0.0, -0.0, 0.0, 0.0, -0.0, 0.0, -0.0, -0.0, 0.0, 0.0, 0.0, -0.0, -0.0, -0.0, -0.0, -0.0, -0.0, 0.0, 0.0, 0.0, -0.0, 0.0, -0.0, 0.0, 0.0, -0.0, -0.0, 0.0, 0.0, 0.0, 0.0, -0.0, -0.0, -0.0, -0.0, 0.0, -0.0, -0.0, 0.0, -0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, -0.0, 0.0, -0.0, -0.0, -0.0], "mulliken_charges": [0.900895, 1.032096, 0.834045, 0.083575, 1.549822, 1.279228, -1.42584, -2.119831, -1.966602, -2.255205, -2.005245, 0.45515, -0.080671, 0.350469, 0.424464, 0.362394, 0.224256, 0.435048, 0.442789, 0.06522, 0.383693, 0.514968, 0.213091, 0.431433, 0.631553, -0.01514, -1.140246, -0.869534, 1.180895, -0.326529, 1.241188, -0.919513, -0.86502, -1.063708, 1.343871, -0.800467, -1.415221, -0.958332, 1.985572, -0.886928, 0.492641, 0.536976, 0.399036, 0.397526, 0.426718, 0.424474, 0.459155, 0.241212, -0.661903, 0.5974, -0.910911, 0.435387, -0.426986, -0.611322, -0.439333, -0.83071, 0.892766, -0.181323, -0.601871, 0.337709, 0.339953, 0.134637, 0.233625, 0.424106, -1.514625, 0.653572, -1.493923, 0.033239, 0.351665, -1.574267, -1.391942, 0.429647, -1.639533, -1.119232, 0.40659, 0.275288, 0.291998, 0.220617, 0.384163, 0.413734, 0.173903, 0.459754, 0.27466, 0.391482, 0.316477, 0.166791, 0.29188, 0.495315, 0.3696, 0.28344, 0.337067, 0.436263, 0.326536, 0.446108, -0.055541, -1.192803, 0.750429, -0.881672, -1.024913, -0.411852, 0.395022, 0.35454, 0.349763, 0.519073, 0.196629, 0.131078, 0.471269, 0.144726, 0.397335], "mulliken_spins": [0.000436, -0.000378, 0.000486, 7.3e-05, -0.000139, -0.000135, -0.00014, 0.000206, 0.000211, -4e-05, -4.2e-05, 4.4e-05, 0.000135, -2.7e-05, -1.6e-05, -7e-06, -3e-06, -1.1e-05, 1.2e-05, -6.2e-05, 6e-06, -1.4e-05, 7e-06, 7e-06, -8e-06, 2.6e-05, 0.00049, -0.00085, -0.001773, -0.000614, 0.001708, 0.00057, -0.001789, -7.4e-05, 0.002936, -0.000148, 0.001805, -0.002045, -0.001059, -0.00075, 0.000104, -5.2e-05, 7.3e-05, -6.4e-05, 7.7e-05, 4.8e-05, -8.3e-05, 0.00093, -1e-06, 3e-06, -1e-06, -1.5e-05, 0.000111, -4.9e-05, 0.000158, -0.000287, 2.8e-05, -0.000162, 0.000149, -1.8e-05, 1.5e-05, 0.000108, -5.9e-05, 1.1e-05, 8e-06, -3.8e-05, 4.2e-05, -0.000118, 8.9e-05, -7.7e-05, -8e-05, -3.9e-05, 0.0, 0.000101, 0.0, 3e-06, 5e-06, -2.9e-05, -6e-06, 1e-05, -3.3e-05, 1.9e-05, 1.5e-05, -5e-06, -1.2e-05, 6e-05, 3e-06, 4e-06, 4.8e-05, -9e-06, -2e-06, 2e-06, -5.1e-05, 2.9e-05, -3.8e-05, -1e-06, 2.9e-05, -4.6e-05, -2e-06, 2e-06, -1e-06, -1e-06, -2e-06, 2e-05, 1.4e-05, 2.2e-05, 2e-06, 4e-06, -2e-06], "n_basis": 2450, "n_scf_steps": 9, "nbo_charges": [1.74967, -0.13425, -0.18998, -0.18746, -0.12747, -0.16872, -0.61656, -0.63014, -0.62192, -0.63461, -0.62059, 0.20444, 0.18678, 0.19876, 0.19641, 0.19928, 0.19726, 0.20135, 0.20175, 0.19266, 0.19213, 0.20708, 0.22226, 0.18807, 0.21274, 0.20562, -0.22362, 0.03599, -0.4592, 0.26029, -0.12824, -0.14302, -0.17655, -0.17991, -0.09327, -0.13132, -0.27101, 0.13368, -0.48009, 0.15684, 0.20906, 0.21724, 0.20842, 0.20827, 0.21083, 0.21032, 0.22517, 0.21365, -0.52368, 0.45351, -0.72216, 0.55594, -0.72299, -0.26643, -0.24083, -0.28567, -0.5269, -0.2082, -0.27717, 0.18989, 0.18683, 0.18495, 0.14641, 0.18523, -0.62286, -0.5304, -0.61921, 1.01612, -0.52322, -0.62468, -0.6254, -0.52693, -0.63016, -0.62153, 0.19252, 0.19814, 0.21321, 0.20111, 0.20184, 0.19013, 0.20411, 0.20229, 0.21262, 0.1967, 0.19689, 0.23162, 0.21285, 0.1914, 0.2345, 0.18631, 0.20177, 0.23373, 0.18127, 0.22318, 0.21263, -0.97759, 1.46694, -0.97857, -0.97965, -0.70508, 0.22741, 0.24768, 0.23999, 0.23191, 0.23436, 0.27269, 0.22599, 0.26839, 0.25817], "nbo_spins": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, -1e-05, 1e-05, 0.0, 0.0, -1e-05, 0.0, 0.0, 1e-05, -1e-05, 1e-05, -1e-05, 1e-05, -1e-05, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nl_energy": 42.00447655653879, "num_atoms": 109, "num_ecp_electrons": 56, "num_electrons": 428, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": "s3://opencatalysisdata/archive/hot/omol/metal_organics/outputs_incomplete_060424/471846_11_-1_1/step13/orca.tar.zst", "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/metal_organics/restart5to6/job_1741229208_f03447b5860c/orca.tar.zst", "spin": 1, "unrestricted": true, "warnings": ["Old DensityContainer found on disk!Will remove this file -If you want to keep old densities, please start your calculation with a different basename.", "B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "3010937924642442497591929572551506857645489316813506578812543632285422502766753666290419340120469372855901782318790011523390351246408781859130977520214836", "id": "MD_3010937924642442497591929"}

PO_1000838860504222639291067

1000838860504222639291067720741403007190248809057780619242238973948661122782891773592187462483915549988104950114156836363736909010890458700787088272369813

2025-06-19T02:19:01

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-33,217.343209

[ [ -2.9237220034883356, 0.616479621962278, 4.8051632899847965 ], [ 0.6719129702402858, 0.1909859794718149, 0.48086718690444474 ], [ 1.081914223779796, -0.6174902712688743, 0.4896095553746314 ], [ 2.260011470013787, -0.7495918646961051, -4.980672872768523 ], [ 0.04464325025214385, 0.0418221328074259, 0.14029559697396468 ], [ 0.07761487398229168, 0.2703872560648299, 0.13349029777107632 ], [ -0.6030050863460227, 0.05642995936028837, -0.5750622836669885 ], [ -0.23247715985544648, 0.13713848774287754, 0.022694769355914 ], [ -0.2326205760005618, 0.18797269776237982, -0.6892894637294339 ], [ -0.04435934901973731, 0.13887840480495103, 0.1436798374753905 ], [ -0.057154907662129974, -0.24661977096734136, 0.13412361194936268 ], [ 0.04539612073641558, 0.06154933467154825, -0.23784089282952034 ], [ 0.04754561456286476, 0.21719303027620998, 0.3463688109301266 ], [ -0.009597363179700216, -0.32799786608551573, 0.04985148289533609 ], [ 0.045677759397870145, -0.031760634050167005, -0.4037656594179173 ], [ -0.5759218035184058, -0.18695546643119593, -2.276399219996919 ], [ -1.0403365514793184, 0.3841566768860359, 2.597306445829261 ], [ -0.7709518200344845, 2.3484664756932214, -0.020910012251337595 ], [ 1.9403009899488413, -0.9381002775534335, 1.3810794283152765 ], [ -0.7114894499558033, 1.2334741330823331, -1.7063518220008627 ], [ 1.3353418136313133, -1.2571222675621045, -1.9498605064871628 ], [ -0.3517411313894046, 0.11755742739342634, 0.595558553966516 ], [ -0.33927333700264667, 0.03762578360044014, 0.3373181157456653 ], [ 0.7219006187692775, 0.02013348761620425, -0.23406383915759033 ], [ 0.26616977238826994, -0.37169664723140866, 0.12630031008428402 ], [ -0.022046285667835945, -0.2508777752327686, -1.0171111063910305 ], [ -0.28304613485289604, 0.5165595522043499, 0.515765132689869 ], [ -0.33044776762790745, 0.24405262711198328, 0.6472332576726121 ], [ 0.6858398657807361, -0.5670978796498135, -0.08637503448769178 ], [ -0.4360377373473662, -0.6317505360702723, 0.3016719274620074 ], [ 0.1766889478924473, -1.6525639798697502, -0.48592526711173284 ], [ -0.4495888918435864, 1.049654487146449, 1.100653453468909 ], [ 1.106466255354884, 0.24854362476339753, -1.14948878489647 ], [ 0.8697489346912907, -0.2667477050002998, 2.197477659867791 ], [ 2.115435551597278, 2.888933895238217, -0.35753156467619523 ], [ -0.9380312177173311, -1.6115789468924904, 0.17705579291907078 ], [ 0.3351839971172762, -0.1805544475197729, 0.33000245252690386 ], [ -3.441821543757911, -0.04978453136398428, -1.6141136948455814 ], [ -1.1777406856207853, 0.191932299772481, -0.0645439501706295 ], [ 0.2811509231482093, -0.7987838081589388, 0.19145782835943714 ], [ -0.11214540909835452, 0.4731950659166121, -0.4056073407507629 ], [ 0.1255943879472659, -0.4837563357439234, -0.09638387704825002 ], [ -0.06318126539273175, 0.0835281545873615, 0.1255595237857786 ], [ -0.5752892092490587, -0.6801578302113722, -0.2587671030319914 ], [ 0.3664027968465108, -0.342182180493821, 0.07234004976221727 ], [ -0.31268211193501855, 0.003071800021784042, 0.2669684085122522 ], [ -0.06793487554077705, 0.37150376305775223, 0.0931580165134629 ], [ 0.8003064155654879, 0.7559304572180803, 0.45064849495805287 ], [ 0.6523728932783057, -0.44310981423432, 0.19607902668472446 ], [ 0.6205750296515651, -0.2754652366120819, -0.5101794106521657 ], [ -0.9111344427270515, -2.2968588777846786, -2.152429512259377 ], [ 0.054971423849333984, 1.4780149098772062, 0.7995701029868193 ], [ -0.09987075599558842, -2.2463885303119087, -0.6716512319187952 ], [ -0.3660095722994699, 1.1004850976212546, 0.7881811949896868 ], [ 1.6681690345696985, 1.4086906100836445, 0.9162497042729439 ], [ -0.11628498834327239, 0.2391812604303008, 0.6806019111827657 ], [ 0.19471577626408873, 0.6632662982369545, 0.4243441021806555 ], [ -0.8030383157238038, 0.29715532162118213, 0.34584548855334685 ], [ 0.18712253672717288, 0.22320550404869735, 0.6015851173853862 ], [ -0.8238990656348688, 0.146467736264768, -0.13958514969504263 ], [ 0.5019012806036717, -0.23424690171643245, 0.14295098109645002 ], [ 0.3861216683357645, -0.5789189901208416, -0.5118642546803851 ], [ 0.011610948482829257, 0.058383175156653186, -0.5351785571006052 ], [ 0.2526259198255766, -0.02483917239772122, 0.34001818564445224 ], [ -0.054447535829816165, -0.45067055502483466, -0.3944110598169512 ], [ -0.6541059712054562, 0.2916625706807782, 0.036238313386204785 ] ]

null

5.658427

1.26876

null

CO_7706538765135708196578823

7706538765135708196578823371492827966991135592856257409986682309037332003320664146461973950672128340942257956156387228091127635666905497480032499059122163

10135129104096282242940685038826903434623765308524744210238942462079489148408612315575755022076567324219047128160843441427992945254662334769901510153691958

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -10.8904, 16.07501, 19.68672 ], [ -12.03428, 15.67541, 24.13174 ], [ -12.79412, 16.47847, 23.09004 ], [ -12.19206, 16.33941, 21.81544 ], [ -12.49307, 15.86104, 25.1029 ], [ -10.9911, 15.98965, 24.1656 ], [ -11.95899, 14.5929, 24.02876 ], [ -12.72674, 17.53426, 23.35246 ], [ -13.82809, 16.14301, 23.17048 ], [ -9.68868, 18.85398, 23.65389 ], [ -10.30557, 18.28447, 24.1136 ], [ -9.76937, 18.60217, 22.73394 ], [ -16.34143, 13.78355, 24.16649 ], [ -15.90031, 12.93425, 24.18492 ], [ -15.93195, 14.2509, 23.43839 ], [ -17.47982, 15.56648, 21.89212 ], [ -16.38391, 15.60003, 20.7438 ], [ -15.84314, 16.95403, 20.52834 ], [ -16.83052, 17.86106, 19.99726 ], [ -16.50795, 19.19326, 20.33062 ], [ -15.29023, 14.804, 21.22831 ], [ -17.6894, 14.49683, 21.89735 ], [ -18.31575, 16.08084, 21.41803 ], [ -17.35063, 15.97036, 22.89626 ], [ -16.85844, 15.21284, 19.84213 ], [ -14.90578, 16.99073, 19.97327 ], [ -15.47154, 17.28968, 21.4965 ], [ -17.25435, 19.76134, 19.77539 ], [ -15.60553, 19.5716, 19.85041 ], [ -16.4367, 19.50463, 21.37277 ], [ -14.83892, 14.60348, 20.34729 ], [ -14.46298, 15.26008, 21.58573 ], [ -14.07966, 20.67165, 28.07931 ], [ -13.43305, 19.71614, 27.05013 ], [ -14.21913, 19.62993, 25.5965 ], [ -14.15335, 20.98509, 25.08783 ], [ -14.7195, 21.13049, 23.75968 ], [ -11.97233, 19.91741, 26.92113 ], [ -14.08683, 21.64839, 27.59555 ], [ -13.41161, 20.93523, 28.89927 ], [ -15.00122, 20.25951, 28.49037 ], [ -13.60371, 18.7002, 27.40626 ], [ -15.21044, 19.21473, 25.77817 ], [ -13.52753, 19.05979, 24.97623 ], [ -14.32741, 20.41115, 23.04071 ], [ -14.42417, 22.11463, 23.39588 ], [ -15.79676, 20.96823, 23.79561 ], [ -11.86789, 20.84215, 26.52864 ], [ -11.61843, 19.28068, 26.22153 ], [ -9.14673, 8.20273, 25.46853 ], [ -9.79805, 9.23283, 26.45093 ], [ -10.03883, 10.49927, 25.64937 ], [ -10.81226, 11.50504, 26.33793 ], [ -11.05096, 12.63207, 25.55404 ], [ -11.03523, 8.60854, 26.93602 ], [ -8.66917, 7.32752, 25.90902 ], [ -8.37094, 8.58854, 24.80717 ], [ -9.80898, 7.76103, 24.72393 ], [ -9.12031, 9.42741, 27.28213 ], [ -10.43591, 10.14357, 24.69863 ], [ -9.12302, 11.00784, 25.34815 ], [ -11.7742, 12.48291, 24.7523 ], [ -10.09887, 13.07281, 25.25843 ], [ -11.57128, 13.35815, 26.17868 ], [ -10.96151, 7.62617, 27.15877 ], [ -11.40643, 9.09346, 27.74048 ] ]

[ false, false, false ]

C14H42HfN3O6

A42B14C6D3E

[ "C", "H", "Hf", "N", "O" ]

[ 0.21212121212121213, 0.6363636363636364, 0.015151515151515152, 0.045454545454545456, 0.09090909090909091 ]

[ 72, 6, 6, 8, 1, 1, 1, 1, 1, 8, 1, 1, 8, 1, 1, 6, 6, 6, 8, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 8, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 8, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

66

5

0

[ 0, 0, 0 ]

[ "OMol25_train_data0001_511372" ]

null

data/MD/4369/MD_7600162662158016756864369.json

null

{"basis_set": "def2-TZVPD", "charge": 3, "composition": "C14H42Hf1N3O6", "data_id": "elytes", "homo_energy": [-16.099915866563148], "homo_lumo_gap": [1.3718620264184742], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [102.0000094552, 102.0000094552, 204.000018910401], "lowdin_charges": [1.682705, -0.076374, -0.378604, -0.591159, 0.089634, 0.072991, 0.053637, 0.09214, 0.096818, -0.028725, -0.002734, 0.017386, -0.042033, 0.039763, -0.030484, -0.008624, -0.383694, -0.208943, -0.093154, -0.089052, 0.083542, 0.088283, 0.090731, 0.088526, 0.165739, 0.122909, 0.119778, 0.109081, 0.093187, 0.087155, 0.086644, 0.028581, -0.013932, -0.302891, -0.0704, -0.180109, -0.048288, 0.211982, 0.092485, 0.098335, 0.10128, 0.144151, 0.151296, 0.093986, 0.07331, 0.108304, 0.097361, 0.12378, 0.09084, -0.040866, -0.313608, -0.146957, -0.092799, -0.110055, 0.236121, 0.095118, 0.09059, 0.093856, 0.184153, 0.153289, 0.143989, 0.09669, 0.108145, 0.099166, 0.131684, 0.124342], "mulliken_charges": [0.90829, -1.32818, 0.791874, 0.001891, 0.424328, 0.432995, 0.209845, -0.608088, 0.154284, -0.592359, 0.307098, 0.282418, -0.620581, 0.285877, 0.331695, -1.569165, 0.536012, -0.472445, -0.328579, -0.778469, -0.482822, 0.448816, 0.426876, 0.311521, 0.411335, 0.400247, 0.239539, 0.348366, 0.342252, 0.295261, 0.360498, -0.160949, -1.317562, 0.051191, 0.436883, -0.320242, -0.736963, -0.336178, 0.331268, 0.408579, 0.367557, 0.411232, 0.49021, -0.445234, 0.205337, 0.341164, 0.363578, 0.386533, 0.170207, -1.531108, 0.554455, -0.74922, -0.270259, -0.931356, -0.383681, 0.407177, 0.375609, 0.468164, 0.267022, 0.397601, 0.466166, 0.394111, 0.430964, 0.387719, 0.304586, 0.294808], "n_basis": 1290, "n_scf_steps": 69, "nbo_charges": [1.64874, -0.63388, -0.0588, -0.96515, 0.22907, 0.20581, 0.21652, 0.17188, 0.18304, -0.9052, 0.45033, 0.45904, -0.92358, 0.47159, 0.4623, -0.61398, -0.0782, -0.06657, -0.43599, -0.27869, -0.75319, 0.24526, 0.24191, 0.22652, 0.23491, 0.16857, 0.16581, 0.23299, 0.178, 0.1817, 0.35532, 0.35797, -0.64758, -0.05488, 0.00147, -0.51655, -0.25437, -0.52102, 0.25037, 0.26729, 0.25324, 0.23778, 0.23802, 0.16238, 0.161, 0.23461, 0.19705, 0.39533, 0.3642, -0.66034, -0.11321, -0.07628, -0.40968, -0.27452, -0.50821, 0.25876, 0.24447, 0.24034, 0.29632, 0.23477, 0.21467, 0.19221, 0.19332, 0.21388, 0.41117, 0.39994], "nl_energy": 21.39261847860578, "num_atoms": 66, "num_ecp_electrons": 60, "num_electrons": 204, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/md_based/outputs_241029/1114_C2H5O-1_3_group_57_shell_229_3_1/step0/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "7600162662158016756864369517297907804540339158967811770217654544005397917114335830258877125175400613011556755079141803243693339209820600476762788397851415", "id": "MD_7600162662158016756864369"}

PO_1000822943985707577435621

10008229439857075774356218937369899335524868423510363635718416007658918232756355453522589946680362599723720365885511062199511406766727877079438041125627600

2025-06-19T02:19:03

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-16,056.780817

[ [ 2.5556974574899254, -1.4113293334563923, -1.3739504272000538 ], [ -0.13096650271827553, -0.32660453375563203, 1.307683734937759 ], [ 0.3519803468455095, 2.2522323911264057, -0.1766346976116668 ], [ 1.3514027249560185, 1.2535011255975927, -1.6317013787642702 ], [ 0.7051651013464122, -0.008314228339591452, 0.1963841138087723 ], [ 0.4601920706555764, -0.19319661413603464, -0.7113343095793914 ], [ -0.54232272772562, -0.6869692486402443, 0.08103444144380864 ], [ -3.4864073555611155, 0.6444389311248483, 2.3091493688841083 ], [ -1.2647411667104986, -1.5237584380988851, -0.0006307430749318356 ] ]

null

4.231136

2.002259

null

CO_1072345055976274685651805

10723450559762746856518050500111231798349336688278954388261109236599664164308163530430185922882807846806064851815166380160449617381935991219470316938267814

11700890706861972135705533995922839260249563614648925997179807016219551312863885348707780321725226072119733526399664938662728743878283291312083581457279556

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 1.350959, -0.243683, 0.353711 ], [ 0.557126, 0.964726, -0.136946 ], [ -0.883432, 0.794383, 0.147152 ], [ 0.822597, -0.889875, 1.218375 ], [ 0.833294, 1.894057, 0.35459 ], [ 0.648326, 1.148647, -1.188499 ], [ -1.311433, 1.774177, 0.426581 ], [ 2.43289, -0.547881, -0.200708 ], [ -1.662739, -0.539783, -0.086805 ] ]

[ false, false, false ]

C3H4OS

A4B3CD

[ "C", "H", "O", "S" ]

[ 0.3333333333333333, 0.4444444444444444, 0.1111111111111111, 0.1111111111111111 ]

[ 6, 6, 6, 1, 1, 1, 1, 8, 16 ]

9

4

0

[ 0, 0, 0 ]

[ "OMol25_train_data0001_512170" ]

null

data/MD/4951/MD_2940875480294191116814951.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C3H4O1S1", "data_id": "ani2x", "homo_energy": [-9.143842045768125], "homo_lumo_gap": [8.662908009173458], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [22.999994313773, 22.999994313773, 45.999988627546], "lowdin_charges": [-0.244953, -0.253484, -0.73182, 0.142774, 0.115529, 0.121804, 0.06882, 0.007872, 0.773459], "mulliken_charges": [0.103336, -0.183631, -0.247043, 0.233999, 0.250737, 0.284579, 0.267298, -0.484768, -0.224508], "n_basis": 233, "n_scf_steps": 14, "nbo_charges": [0.43062, -0.60217, -0.2768, 0.14092, 0.23837, 0.26875, 0.19408, -0.51226, 0.1185], "nl_energy": 4.994226642030537, "num_atoms": 9, "num_ecp_electrons": 0, "num_electrons": 46, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "ani2x/ani2x_009_251935_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "2940875480294191116814951268664272173532815899947269003002849701698728483826534548062805632619942056455280816462222883274142554947870144353485681072833085", "id": "MD_2940875480294191116814951"}

PO_1000864150026072536939685

10008641500260725369396859028292348109598213900717534602867838269341579862931662012581631255801740042579525596176198979671508373778493281854625835640226568

2025-06-19T02:16:12

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-74,052.285049

[ [ 0.04022074679409415, -1.6214589771749868, -2.868225508911941 ], [ 0.0890596263442845, 2.576406820835476, 0.2497198531260252 ], [ -0.7490574351528337, -0.4647990250682797, 1.239239729510719 ], [ 0.7788078263342326, -0.43847205800342953, 1.9498397833941252 ], [ 0.08198780656766615, 0.9476289408515008, -0.7497617117837051 ], [ -0.14514341234891975, -0.07847645071639268, 0.2644970125458166 ], [ -0.2346159578919408, -1.0483962920088787, -0.905172002625843 ], [ 0.3841245380941044, -1.3031557648201066, 2.0737746783922475 ], [ -1.4686434438382348, -0.08277379286314415, 0.5518481514334604 ], [ 0.17296285348900398, 0.3455700719620102, -0.06991405948102257 ], [ 1.3667758661333886, 0.44159456018336485, -1.5468232920716491 ], [ -0.5379351398511246, 0.8952687809910888, 0.586725117015512 ], [ -0.06580512778809063, -1.369629533746575, -1.8526506881973057 ], [ 0.23895654599711538, 1.2594243820836784, 1.6585519253162357 ], [ -0.37188608612657, -0.2421294932248664, 0.24394932017919851 ], [ 0.2247129419454548, 0.07816673560630671, -0.6952537036029904 ], [ -0.26628855736324897, 0.3508833598882683, 0.5414133284691247 ], [ -1.2810064807518884, 0.1490239786419029, 0.5077022554142159 ], [ 0.4237988740032951, 0.34437157784433237, -0.09804002756303314 ], [ -0.5865055447890356, -0.02973820415149841, -0.11981804430685804 ], [ -0.17926761029083363, 0.26795792334927426, 0.3656397962150222 ], [ 0.8393067624413237, 0.7060567085676941, 0.5372983289722761 ], [ -0.4819455590733992, -0.5473367392214115, -0.9767181985163175 ], [ 0.4015020600245943, -0.05947908225048551, -0.9368362717222823 ], [ 0.4136835363417925, -1.197449375540755, 0.5688160965995748 ], [ -0.25796533016191664, -0.07482378702475456, 0.706567586804238 ], [ 1.7826322933421563, -0.021730862708302937, -2.4735858780067725 ], [ -0.7726507537090869, 2.309940805918698, 2.919244478418499 ], [ 0.11494117546399685, -0.5087607786652735, -0.611867679609067 ], [ 0.5131767515208026, 0.2265780203188265, -0.7774587684041139 ], [ -0.46851113266947436, -1.8051197803456287, -0.2792418789074752 ], [ 0.7916040020414304, 0.8418557543069988, -2.637870229232916 ], [ 0.030743711251385662, 1.5914558465338384, -0.26534907619750586 ], [ -1.502117718274192, -0.2474593904787947, 1.7476483184384897 ], [ -0.5225507372410617, 0.0699252180695812, -0.031216999956886447 ], [ 0.26545145753308297, -1.0862713183685067, 0.39127523932163955 ], [ 0.5381209277795226, 0.009175907917826638, 0.4855747228803769 ], [ 0.5717222661432605, 1.0647375564433614, -0.12637667185391338 ], [ -1.3557021754075205, -4.126358220092373, -0.030268108552865804 ], [ -4.332752873389918, -0.3102228001543492, 1.8699225892019915 ], [ 3.3844159020966487, 0.3753622178618865, -0.5079938699566859 ], [ 0.8216151545250451, 1.1613498503136275, 0.056771916106440064 ], [ 0.08755481097294869, 1.117371127434494, -1.7779571018464242 ], [ -1.1891518593729682, 1.492240979003989, 0.3902249436013165 ], [ 0.6564170331667036, -0.5335680179593314, -0.5414309662381368 ], [ 1.5896763859021723, -1.214495585092981, -0.10333752891469444 ], [ -0.57896532140329, -0.05866064863067342, 0.590273753865426 ], [ 0.0017654224073503815, 0.8315365281494824, 0.6932829014596806 ], [ 0.1178115038269204, -0.7799337124931788, -0.5013262790494659 ], [ 0.3858103077195316, -0.9397992626501032, 0.386498180711001 ], [ -0.06571657898856081, 0.480788356875595, 0.8078689047062836 ], [ 1.899013852327425, -0.1521730660305239, -0.40201720629270676 ], [ -0.47418756323352546, -0.4944317111381084, 0.27082377799236096 ], [ 1.6274187433287066, 0.8668771665104886, -1.1080933524017609 ], [ -0.9616868598188979, 6.075048977397362, -1.9899417966353075 ], [ -7.957455250404843, -1.6481686272631244, 0.6687768926346387 ], [ 3.6632136486106632, -1.207614849717671, 0.9687747232804483 ], [ -1.709686954428217, -0.9066375315379217, -2.697096623445719 ], [ -2.3082328733823547, 0.6504547987537637, 2.2866049062302993 ], [ -3.3048718778453896, -2.2217127258213334, 0.9131237568145137 ], [ -1.3538706756439591, -0.11711972275835217, -0.5845889415044392 ], [ -2.2742954918101805, 0.5274572251945671, 0.1432595134989929 ], [ 0.00513207656183124, -0.005288759600255934, 0.006014119278634255 ], [ 2.56890902065508, -2.5758005032424123, 2.2803948174539834 ], [ 0.36259509562259484, -1.4296172316626523, -0.7399959927563505 ], [ 2.063652090219285, -1.446892320835498, 1.4282306356235575 ], [ 1.2553080456130852, 0.27110248559599137, -2.017305483994769 ], [ 0.2438854539718721, -0.10421869745635692, -0.9362527341049398 ], [ 1.6071758295537337, 2.398843852068692, 1.4500560635132398 ], [ 1.5785302414837739, -0.7176963505639599, -1.6867548208106133 ], [ -0.5033281915433653, 0.01239755184311234, -0.5043751962513946 ], [ 1.0795991508973155, 0.4901043899262432, 0.4559622971049819 ], [ -0.10842039455832009, -0.3649893070663276, 0.43395776615562337 ], [ 1.4489874101149653, 2.0746863402196944, 1.4313416706825315 ], [ 3.6356522948253063, 1.814195363810562, 1.3062579552835412 ], [ 0.05082521115776143, 0.16520927994690002, -2.9791912443691726 ], [ -1.3323522889168742, -0.2680431297144432, 0.488502232581905 ], [ -0.016044404841169226, 0.5040288172074732, 0.24853359746031486 ], [ -0.04168699561511212, -0.5056021781942406, 0.08340294185399619 ], [ -1.077770633613645, -0.33463146700638896, -0.8597353613005602 ], [ -0.6793553374323581, -0.1364424386427408, -0.12939278177703845 ], [ 0.7225972335121523, -0.2186408185751425, 0.2324801423353377 ], [ 0.5185622874513228, 0.2806307889395891, 0.062369053843037606 ], [ -0.15206477115723135, -0.22425986211232057, -0.08526570623434884 ], [ -0.4066884382892731, -0.18250972019882133, 0.27920711759012207 ], [ -0.46708478737251863, -0.07684935366951569, -0.2149236716113729 ], [ 0.16516356572925658, -0.20170604064230155, 0.53624685054441 ], [ -0.41946023993667, -0.2948312498769608, 0.08997442491782415 ], [ 0.19940387469866075, 0.16015109689547782, -0.10146525145193006 ], [ 0.6472838055645622, -0.3314077661984196, -0.4445309659024997 ], [ 0.2353599323586059, 0.7754339730903591, 0.20315799412866836 ], [ 0.2238048282406369, -0.4103738064155808, 0.1323982473322758 ], [ -0.4537988678983511, -0.2509447781861875, 0.06002297345410152 ], [ -0.4045298427569489, 0.5324558100702314, 0.07649752388648262 ], [ 0.3347770943003892, 0.06430704870754365, 2.5683573647193336 ], [ -1.7327999908778449, -0.5679565253260903, -1.3771971136720125 ], [ 0.6881926824604611, -0.18395144069383712, -0.6393633674147496 ], [ 0.33200493066354136, 0.47858250446361467, -0.706309550871578 ], [ 1.230548320309019, -0.1507296486072941, 0.053574851929223614 ], [ -1.3947352781400932, -1.910127446577355, 0.40512052804161724 ], [ 0.13520285829345768, 2.0112601515214106, -1.2705084086450313 ], [ 0.3432150955554675, 0.2456142638674541, 0.3532069174118187 ], [ -0.24377998731226957, 1.378837477612199, -1.0159528757518845 ], [ -0.3377287723734499, 0.24748438160340067, 0.48111020759351436 ], [ 1.332124951958267, 0.6832206313714154, 0.8544023787226065 ], [ -1.5955917748119928, -1.2293915294877515, 1.3199722719986395 ], [ 1.7303379023055525, -0.8326365490086819, 0.562185015359989 ], [ 0.4207127786468599, 1.767434038614961, 1.4003874889105445 ], [ -1.1409961734061418, 0.5106210233643386, -0.48117787903380543 ], [ -0.3920208592944515, -0.33328513444582597, -2.141833121160243 ], [ 1.0158141390148745, -0.7643108657580173, 0.6812996572111163 ], [ 0.20076563387935087, -0.9187955593925267, 0.6445913461317045 ], [ -0.14749283517221673, 1.313139050613321, 0.1255247110463583 ], [ -0.9305452446123661, -1.0079845636576108, 0.005450739111590949 ], [ -0.5852348540891629, -2.1078252399340873, 0.146883175144792 ], [ -0.7082812786120953, 0.357465487319984, -0.003883857305276913 ], [ 0.8629503717791912, 1.0634519019219653, -0.13423524925701613 ], [ 1.4985770004226096, -1.5299699666930797, -1.1434892694848895 ], [ -0.7955775908537802, 0.25852963592616757, 0.17698529326508972 ], [ 0.09834557748568477, 0.009739339506937034, -0.2158861898631725 ], [ 0.006302031432273855, 0.4871806340356127, -0.39706886077658987 ], [ 0.05043424918167251, 1.266328257389179, -0.4500013482437191 ], [ 0.3769875665584824, -0.3144255256976542, -0.4070172824083167 ], [ -0.692904023669358, 0.4397667113865666, 0.41527180972801614 ], [ -0.02469215670790954, 0.5604841790689044, 0.20013864461531664 ], [ -0.1239328895375054, -0.39079757974043605, -0.008765919776914235 ], [ 0.3221111706891316, -0.2853975117147424, 0.5613406135962962 ], [ 1.1813958689937107, -1.5348414362188965, -0.4028750806379773 ], [ 0.31877804372239377, -0.12680908001607727, -1.6527020995419552 ], [ -0.05089601934414503, -0.019793844863071623, 0.2791596550221975 ], [ 0.040563680559520573, 0.39123451304450385, 0.08973901469468393 ], [ -0.7133073742936531, 0.15970135949670447, 1.1684466097927848 ] ]

null

8.153822

1.62506

null

CO_1986904123714701551125043

1986904123714701551125043187359553032683048998134653157832883442720643733892446266949723320933127007830896836541734954406268424925308164664709299654789979

11256135876117857107975698042554684706612130213147549421833545864576261768988251209363976572912551466828127325225857854928300794044694565300516174628304614

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 21.746649, 14.636668, 12.893453 ], [ 22.181071, 13.42049, 11.920447 ], [ 22.788567, 13.591611, 10.863796 ], [ 22.301293, 14.644273, 13.769316 ], [ 22.029065, 15.528224, 12.399982 ], [ 20.673714, 14.624413, 13.034677 ], [ 21.774988, 12.242703, 12.419291 ], [ 21.739483, 11.056068, 11.560408 ], [ 20.528629, 10.933166, 10.675206 ], [ 19.414917, 10.895329, 11.191462 ], [ 21.696526, 9.72956, 12.465766 ], [ 23.023247, 9.501151, 13.203838 ], [ 22.804154, 8.982305, 14.664249 ], [ 23.969609, 8.707366, 12.301921 ], [ 21.137063, 12.30502, 13.184652 ], [ 22.694543, 11.040419, 11.067249 ], [ 21.544092, 8.890721, 11.752168 ], [ 20.908263, 9.779114, 13.16448 ], [ 23.42328, 10.498443, 13.350442 ], [ 23.773608, 8.748325, 15.141988 ], [ 22.275415, 9.735017, 15.221389 ], [ 22.138409, 8.072053, 14.572615 ], [ 24.969227, 8.864228, 12.784856 ], [ 23.634696, 7.673294, 12.431083 ], [ 23.894283, 9.216067, 11.306977 ], [ 21.634054, 10.866272, 8.973506 ], [ 20.714864, 10.695662, 9.380262 ], [ 19.695601, 10.47071, 8.334993 ], [ 18.838361, 11.070302, 8.708233 ], [ 20.005037, 10.856439, 7.398285 ], [ 19.417913, 9.469484, 8.308594 ], [ 14.244811, 9.439374, 21.669096 ], [ 14.871963, 9.745099, 20.191546 ], [ 15.856548, 9.312134, 19.583115 ], [ 15.012462, 8.960286, 22.285229 ], [ 13.970169, 10.47435, 21.983985 ], [ 13.323958, 8.862393, 21.477281 ], [ 14.148028, 10.799723, 19.631842 ], [ 14.543159, 11.460967, 18.320936 ], [ 14.820233, 12.925624, 18.397249 ], [ 13.74376, 13.590039, 18.468471 ], [ 13.522886, 10.815171, 17.219877 ], [ 13.828864, 11.491114, 15.928552 ], [ 13.510826, 9.258348, 17.055264 ], [ 13.418731, 11.282884, 20.17466 ], [ 15.456208, 11.032993, 18.046115 ], [ 12.533086, 11.159085, 17.454728 ], [ 14.121969, 12.521417, 16.026167 ], [ 14.719208, 11.113247, 15.449147 ], [ 12.989947, 11.640102, 15.215698 ], [ 12.781509, 8.947181, 16.27608 ], [ 14.388491, 8.807726, 16.708904 ], [ 13.311554, 8.82664, 18.019879 ], [ 16.111803, 13.290657, 18.676714 ], [ 16.494985, 14.621286, 18.297665 ], [ 17.412473, 15.667659, 19.314537 ], [ 17.910948, 15.109948, 20.231134 ], [ 16.878765, 5.585283, 23.524862 ], [ 18.283394, 4.736957, 23.301419 ], [ 15.664263, 4.955, 24.141752 ], [ 19.136874, 4.679362, 24.473742 ], [ 16.95458, 12.646681, 18.583605 ], [ 1.959107, 15.85929, 7.387855 ], [ 15.509837, 15.369738, 17.765518 ], [ 17.11044, 14.777314, 17.424857 ], [ 16.37141, 5.994838, 22.50549 ], [ 18.63827, 5.29741, 22.509882 ], [ 17.851608, 3.744658, 23.180436 ], [ 15.182912, 3.952558, 23.614146 ], [ 15.417018, 4.955792, 25.285713 ], [ 14.915289, 5.716036, 23.938543 ], [ 18.702091, 3.964676, 25.179793 ], [ 19.985151, 5.34686, 24.584055 ], [ 16.898303, 6.495548, 24.005288 ], [ 16.745459, 16.894067, 19.499035 ], [ 17.414758, 17.674289, 20.827469 ], [ 16.339303, 17.60109, 21.831173 ], [ 15.227567, 18.049496, 21.605686 ], [ 18.128566, 19.11942, 20.597687 ], [ 17.328527, 20.184942, 19.829336 ], [ 19.459077, 18.888699, 19.855783 ], [ 16.763489, 21.394308, 20.567804 ], [ 15.732774, 16.864192, 19.389906 ], [ 18.245535, 17.040803, 21.110708 ], [ 18.402198, 19.490802, 21.590084 ], [ 16.519188, 19.629634, 19.372355 ], [ 17.880006, 20.563726, 18.948923 ], [ 20.178534, 19.718493, 19.954129 ], [ 19.916075, 17.941412, 20.150855 ], [ 19.119412, 18.845829, 18.825433 ], [ 17.642928, 21.912009, 20.916355 ], [ 16.165156, 22.073818, 19.943141 ], [ 16.225534, 21.138156, 21.470074 ], [ 17.503838, 16.351867, 22.940796 ], [ 16.638541, 16.891479, 22.949171 ], [ 15.961602, 17.035773, 24.308606 ], [ 15.915261, 18.027856, 24.784107 ], [ 14.897574, 16.721283, 24.264262 ], [ 16.259388, 16.28782, 25.021097 ], [ 9.002159, 12.228005, 17.630518 ], [ 10.047058, 12.991055, 16.916213 ], [ 10.825132, 12.437553, 16.16294 ], [ 9.39723, 11.339041, 18.236667 ], [ 8.451763, 12.866332, 18.295062 ], [ 8.231285, 11.789079, 16.8986 ], [ 10.007797, 14.420379, 16.992092 ], [ 11.083348, 15.229073, 16.467287 ], [ 11.193226, 16.389915, 17.389605 ], [ 10.443941, 17.345827, 17.322494 ], [ 10.849639, 15.721603, 15.085982 ], [ 12.059623, 16.296498, 14.320796 ], [ 13.052803, 15.437203, 13.791471 ], [ 12.37634, 17.650892, 14.329266 ], [ 14.289284, 15.917104, 13.307954 ], [ 13.565275, 18.189102, 13.783656 ], [ 14.511747, 17.278562, 13.292369 ], [ 15.668642, 17.780619, 12.814424 ], [ 9.278321, 14.96074, 17.560907 ], [ 12.032533, 14.631133, 16.473113 ], [ 10.020271, 16.431553, 15.129068 ], [ 10.503141, 14.800373, 14.590095 ], [ 12.916467, 14.323946, 13.920893 ], [ 11.660507, 18.336355, 14.817369 ], [ 15.070361, 15.235031, 12.908365 ], [ 13.773376, 19.230747, 13.696652 ], [ 16.053195, 17.272106, 12.100412 ], [ 12.784929, 15.621559, 18.21223 ], [ 12.121627, 16.363898, 18.350832 ], [ 12.424387, 17.422728, 19.29375 ], [ 13.414155, 17.255771, 19.70271 ], [ 12.413313, 18.355696, 18.743461 ], [ 11.672322, 17.452908, 20.02994 ] ]

[ false, false, false ]

C41H74N8O9

A74B41C9D8

[ "C", "H", "N", "O" ]

[ 0.3106060606060606, 0.5606060606060606, 0.06060606060606061, 0.06818181818181818 ]

[ 6, 6, 8, 1, 1, 1, 7, 6, 6, 8, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 6, 1, 1, 1, 6, 6, 8, 1, 1, 1, 7, 6, 6, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 6, 6, 8, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 6, 6, 8, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 6, 1, 1, 1, 6, 6, 8, 1, 1, 1, 7, 6, 6, 8, 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 6, 1, 1, 1 ]

132

4

0

[ 0, 0, 0 ]

[ "OMol25_train_data0029_505536" ]

null

data/MD/2632/MD_3942670584355995975902632.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C41H74N8O9", "data_id": "biomolecules", "homo_energy": [-4.87304222062971], "homo_lumo_gap": [0.5476291437403908], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [224.000123788267, 224.000123788267, 448.000247576535], "lowdin_charges": [0.022992, -0.473268, 0.04066, 0.043981, 0.056868, 0.073462, 0.101008, -0.199274, -0.493435, 0.05178, -0.109764, -0.462141, -0.065005, -0.068473, 0.13808, 0.126958, 0.132675, 0.094844, 0.111949, 0.078079, 0.059629, 0.094531, 0.09024, 0.082532, 0.087261, 0.14489, 0.034072, -0.028616, 0.099513, 0.072923, 0.061041, 0.014367, -0.457724, 0.016258, 0.062473, 0.072888, 0.074972, 0.082209, -0.168495, -0.399943, 0.03127, -0.312688, -0.101296, -0.038394, 0.142052, 0.105701, 0.100576, 0.054282, 0.081708, 0.085957, 0.096467, 0.052481, 0.055207, 0.088247, -0.101599, -0.394881, 0.064037, -0.242978, -0.228251, -0.183461, 0.107929, 0.193163, -0.24695, 0.204693, 0.077958, 0.154077, 0.073254, 0.109118, 0.130617, 0.097042, 0.041282, 0.06972, 0.059989, 0.058702, 0.125959, -0.09733, -0.50512, 0.06413, -0.290864, -0.241459, -0.072184, -0.095867, 0.094385, 0.096558, 0.136992, 0.096035, 0.110966, 0.090288, 0.074363, 0.071907, 0.062216, 0.080853, 0.064982, 0.131854, 0.051208, -0.045167, 0.084874, 0.080621, 0.062436, -0.016771, -0.496065, 0.044756, 0.110563, 0.055211, 0.117975, 0.110151, -0.293196, -0.501406, 0.062038, -0.103334, -0.197899, -0.027937, -0.028957, -0.029545, 0.008933, -0.361816, 0.043691, 0.182863, 0.15531, 0.123008, 0.126343, 0.125577, 0.121551, 0.122096, 0.105063, 0.103653, 0.084371, 0.042129, -0.031377, 0.063933, 0.090004, 0.074415], "mulliken_charges": [-1.285367, 0.66716, -0.636228, 0.342932, 0.375706, 0.365964, -0.143773, 0.403981, 0.040463, -0.695905, -1.497622, 0.694336, -1.521739, -1.261952, 0.313567, 0.427162, 0.426743, 0.441678, 0.300025, 0.386343, 0.393839, 0.325513, 0.343402, 0.341085, 0.325745, 0.299987, -0.197751, -0.939322, 0.307181, 0.34387, 0.313115, -1.039183, 0.682955, -0.635739, 0.294025, 0.307483, 0.287366, -0.07625, -0.257223, -0.197253, -0.612416, 1.380476, -1.588359, -1.715434, 0.291626, 0.444329, -0.127109, 0.247976, 0.485871, 0.333121, 0.392282, 0.404611, 0.397914, 0.004849, -0.799304, 0.447186, -0.569898, -0.383169, -0.459691, -1.002947, -0.568184, 0.369628, -0.24695, 0.107965, 0.471998, 0.170281, 0.364711, 0.266027, 0.259679, 0.30631, 0.299369, 0.280345, 0.297574, 0.415743, -0.23048, -0.283493, -0.24215, -0.632478, 0.621091, -0.708133, -1.813125, -1.351183, 0.276459, 0.774036, 0.571354, 0.315282, 0.458441, 0.351705, 0.438753, 0.398881, 0.384633, 0.37024, 0.276467, 0.286174, -0.130223, -0.960292, 0.289544, 0.292113, 0.390294, -1.164686, 0.674448, -0.538247, 0.267809, 0.366841, 0.261921, -0.144038, 2.134913, -0.694135, -0.702992, -1.500403, -0.340678, 0.026271, 0.073329, -1.017964, -0.953713, 1.033586, -0.562666, 0.324435, -0.269267, 0.343468, 0.509314, 0.312342, 0.368033, 0.301596, 0.463777, 0.310968, 0.141953, 0.193752, -1.00851, 0.237503, 0.329862, 0.344541], "n_basis": 2839, "n_scf_steps": 150, "nl_energy": 45.70426871313311, "num_atoms": 132, "num_ecp_electrons": 0, "num_electrons": 448, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "ml_protein_interface/protein_interface_md_eqv2_bio_2h5l_ifaceE238_0_1_1044/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["Old DensityContainer found on disk!Will remove this file -If you want to keep old densities, please start your calculation with a different basename.", "B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "3942670584355995975902632911190902998223989046683673733119091265570574989958320001381176001423810774746862645725323260253000733446607313516638812858316816", "id": "MD_3942670584355995975902632"}

PO_1000832961259431912871222

10008329612594319128712224626455217442431609359103537991131274598335631949856842253786257467078947783785532573050973733331661419747662902111665474563334260

2025-06-19T02:16:14

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-20,263.27435

[ [ 0.3042114062452708, 0.8571782961703518, -0.14233916134220748 ], [ -0.013761162218217706, -0.10975042632361537, -0.49171261507449804 ], [ 0.3414295156978176, -0.48278085913121693, -0.2443659417667656 ], [ -0.32788566313512424, -0.3740030297845509, 0.09584260837005563 ], [ 0.440343204180718, -0.7616050880097832, 0.4642139447889242 ], [ 0.002770106754164192, 0.03501349117017663, -0.016377208459378817 ], [ 0.1536953134826034, 0.3626147388522234, 0.5504141442485083 ], [ -0.8939435829000999, 0.14533382826335584, -0.4450498145594426 ], [ 0.3296271228592105, 0.13493458936944663, 0.023115607552982493 ], [ -0.11563665892139562, 0.08415704646787808, 0.017855952842699772 ], [ -0.22084960204494697, 0.10890736153366695, 0.18840248339912208 ] ]

null

1.009122

0.554679

null

CO_9535681036687062587024847

9535681036687062587024847213827113911317871756369180590423299324385854462665680977445942505462817195769674795201500687298232391664329503579714795540805020

1803107301143621895391471251991848409595413915618014533132145924631804983031568603579616099773321496000084358169908016713842969106827365039185093541259637

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 1.243784, 0.698892, -0.49279 ], [ -1.199251, -0.031693, 0.440913 ], [ -2.341095, -0.050364, -0.238527 ], [ 2.360356, -0.85726, 0.753436 ], [ 0.787272, 1.570538, -1.013674 ], [ -1.143498, 0.365241, 1.445253 ], [ -2.489159, -0.485747, -1.239824 ], [ 2.456662, 0.834158, -0.102497 ], [ 3.040491, -0.19929, 0.556389 ], [ -3.470188, 0.404302, 0.304888 ], [ 0.248471, -0.76108, -0.292524 ] ]

[ false, false, false ]

C3H4FNOS

C3FH4NOS

A4B3CDEF

[ "C", "F", "H", "N", "O", "S" ]

[ 0.2727272727272727, 0.09090909090909091, 0.36363636363636365, 0.09090909090909091, 0.09090909090909091, 0.09090909090909091 ]

[ 6, 6, 6, 1, 1, 1, 1, 7, 8, 9, 16 ]

11

6

0

[ 0, 0, 0 ]

[ "OMol25_train_data0029_508586" ]

null

data/MD/4489/MD_1221366748245689251284489.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C3F1H4N1O1S1", "data_id": "ani2x", "homo_energy": [-9.447303422711869], "homo_lumo_gap": [10.10652646053819], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [30.999981688568, 30.999981688568, 61.999963377136], "lowdin_charges": [-0.475165, -0.405048, -0.228103, 0.025615, 0.093709, 0.084769, 0.122872, -0.078082, -0.069505, 0.027454, 0.901484], "mulliken_charges": [-0.050131, -0.356866, 0.036187, 0.295114, 0.398431, 0.366823, 0.318526, -0.235664, -0.28106, -0.220587, -0.270772], "n_basis": 310, "n_scf_steps": 13, "nbo_charges": [-0.1838, -0.46161, 0.26596, 0.45112, 0.21792, 0.23711, 0.18386, -0.06827, -0.5237, -0.31895, 0.20035], "nl_energy": 6.726027434041604, "num_atoms": 11, "num_ecp_electrons": 0, "num_electrons": 62, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "ani2x/ani2x_011_717120_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "12213667482456892512844893693792259232411918921216739091968026961540156454346122849592800331420039562488422804426076646974332200832044022557795276010837416", "id": "MD_1221366748245689251284489"}

PO_1000831451116040354852891

10008314511160403548528914788527845237149857457888519395781827394746770481844308437225212215009853692107667960707712455588789724242933602679948984000468481

2025-06-19T02:16:15

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-114,559.396569

[ [ 0.42710125057391285, -0.7301269667962114, -0.7781045781447032 ], [ 0.7378250559279247, -3.3515965905292227, 3.181553430587549 ], [ -1.252051383260111, 4.370272521843884, -4.015572924668562 ], [ 1.1655714477555548, 0.7659333862409232, 0.7277048331700484 ], [ 0.9630735072800599, -1.8992567701723604, -2.3357265557274207 ], [ 0.696436719678474, -0.23864544249121794, -0.256853327961085 ], [ 0.16104517237597998, -0.5171475121194624, 0.2780370084534781 ], [ -0.6530952190547257, -0.32165037754593384, 1.2202046172475676 ], [ 0.09711124218724487, 0.48699777716503895, -0.2807510651545137 ], [ -2.582865021085504, -5.841702167543281, 4.854545289407596 ], [ 3.2537247131255747, 4.741004799629078, -0.6811118638221019 ], [ -1.1160248977180651, 2.1986622186052873, -5.8327689203600555 ], [ 1.1498338269666473, -1.8102979310795728, -1.0761486273514103 ], [ 0.5041085214114635, 1.0840614550352932, -2.9556847776842354 ], [ 3.638678072097044, 8.686852795179375, -1.9537437981497017 ], [ 1.0459926703268687, -5.655207339989082, 1.2222291040289197 ], [ -4.731361927920002, -3.249787942513262, 0.5615113348590366 ], [ -1.7281511789025303, -2.648922734067143, 4.77576226032721 ], [ 0.8678153107024873, -2.429630500746098, -2.8457003809553583 ], [ -4.268330844940359, 5.8752579459555765, 4.077640336666047 ], [ 1.8099236298532213, -2.032280361262523, 0.002461368663352946 ], [ 3.3432668841474364, -3.3995617063154113, -2.8919500565834086 ], [ 1.5157667289640853, -1.80276773499691, -0.6344470064243628 ], [ -2.104185328915088, -0.19916692181350784, 1.5843054024166385 ], [ -1.4901269149817653, 0.1703407394439262, -2.21120097544463 ], [ 0.6020757867495635, 1.0752582542597384, 0.5358278121196898 ], [ -1.3615195538574667, -1.4811149920358901, 1.5443529759686228 ], [ -0.04494427503289152, 2.5551855508120394, 0.9671697377224203 ], [ -0.9085093976241495, 2.236460523240816, 1.1855721121724643 ], [ 2.164395530115466, -0.2275116907909884, 1.2917777068791303 ], [ -2.18018534430247, 0.08596838878114026, -1.5499754647842956 ], [ 0.5461979975456928, 2.6193656384359367, -0.08934404179736195 ], [ -1.2691715891668802, -0.9695698112818013, -2.2701117924316985 ], [ 1.5332943519084123, 1.822833345484555, -1.1724173703914447 ], [ 1.2091861023996877, 0.9691978240484689, 2.2472855368502347 ], [ -0.9649265014676652, -2.0840316838485844, 0.12098373114573215 ], [ 0.5433863417613194, -0.5007685038877353, 1.7928864705848035 ], [ -1.4296393945735684, 1.559620444798122, 1.675795544184022 ], [ -0.0537661934408673, 0.228566305964947, -0.08203763455067682 ], [ 0.3809763248806239, -1.0366786941589041, 0.6874572440569331 ], [ 0.0216521869456545, 0.07139635198697278, -0.020524758124695716 ], [ -0.3585602631283403, -0.1450994979036245, -0.2759616652477734 ], [ 0.039694287671221816, -0.014675086616616817, -0.05403950172745319 ], [ 0.28006689455187483, 0.3949374160956894, 0.20981540346660454 ], [ -0.03921256574671819, 0.13975201430275122, -0.009091010085060254 ], [ -0.08655660580658828, -0.06281622013845643, -0.026369595958468106 ], [ -0.140750990800118, -0.010982005180245589, -0.12943618200166282 ], [ -0.08493130853205945, 0.3116192692303254, -0.18261976342239497 ], [ 0.06433697635059031, 0.1744535277918899, -0.010637014532135555 ], [ 0.08776147626058531, 0.048523765123059885, 0.027024198872529926 ], [ -0.11715381558883313, 0.1372765045709484, -0.14646058859744243 ], [ 0.5540797663010533, -0.66933394788743, 0.6591619945300606 ], [ -0.03848998285996275, 0.035070878197049606, -0.06611499716437785 ], [ -0.11743211181592683, 0.3812783266806463, 0.27987874120839085 ], [ -0.03394087827273629, -0.03649460096858375, -0.0722010044928046 ], [ -0.05533348662371805, -0.09836383231950188, -0.3184683800343749 ], [ -0.038295967400830376, 0.007008673478231241, -0.07701662965376103 ], [ 0.012301495421787321, 0.07730891268310332, 0.08903175558392147 ], [ -0.06336643625632458, 0.16162053388465536, 0.027695719646664514 ], [ -0.07290019033903387, 0.13836099596588664, -0.10262548755169255 ], [ -0.07472171422157997, -0.035573734591127414, -0.3197149537847823 ], [ 0.0033864516503106937, -0.09020186472056535, -0.07034518209150915 ], [ -0.06809772922725263, -0.36106549481492145, 0.1384459966427872 ], [ 0.14719849526019083, 1.2018718789988048, -0.3917460083458529 ], [ 0.03035969125435395, -0.09938476603951629, 0.06985363855219126 ], [ 0.37504499513000533, -0.16160310180391171, -0.172106418961612 ], [ -0.10401295776592791, -0.08216217879716997, -0.0009668377054352172 ], [ -0.34153935323312284, -0.013340169754947938, 0.16639162753551143 ], [ 0.009059385513799608, -0.10034090795499669, -0.011992243110305173 ], [ 0.06995211181066952, 0.01660521390485801, -0.03228647610823426 ], [ 0.07410434088409165, -0.19956477434658687, -0.030035577965482656 ], [ -0.02305009583950922, -0.18898802647708135, 0.0700371124875701 ], [ -0.13434734936327333, -0.07632865381815748, 0.1505203093721688 ], [ -0.08743458618009113, 0.047318123338056475, 0.0354301641798108 ], [ -0.019751113125319433, 0.08629569023817117, 0.09601199265905166 ], [ -0.09911891395265851, -0.6071554128029625, -0.9637496560402324 ], [ 0.006568346317735455, 0.06023472952638012, 0.05960347223077739 ], [ 0.4006190917105837, -0.1731728097889344, 0.17046358676220533 ], [ -0.038980446535871766, 0.048149875273245, 0.01742354468053592 ], [ -0.35348310533416166, 0.2815387483782057, 0.03722582276261038 ], [ 0.04576445700298469, 0.004197737602797206, 0.07328822125729864 ], [ 0.07423418160349513, -0.03150691757114257, -0.0014877946671288764 ], [ 0.13733348022128467, -0.013259334265481704, 0.14662447072525978 ], [ 0.02957087674518598, 0.11138055727245072, 0.177248574248593 ], [ -0.10665600059231153, 0.16402508116387338, 0.08225247594698086 ], [ -0.07751670925621595, 0.06198971325411115, -0.012212021025049886 ], [ 0.06864671121551057, -0.2237129884288133, -0.07139645483110693 ], [ -0.30870965440814474, 1.044577792150874, 0.31100590681407014 ], [ -0.013307928118882211, -0.09642059240415263, 0.0493744918010048 ], [ 0.47594203274058555, 0.04365522665506736, -0.18041931032745911 ], [ -0.036804213234535525, -0.04370803711796928, -0.005423176883630451 ], [ -0.33418496919784224, -0.24765361162619545, 0.08279960674082357 ], [ 0.02233455777594518, -0.07001304696017174, -0.04383746646083602 ], [ 0.11585324866798072, 0.058025328991770535, -0.0077440090376251144 ], [ 0.1608516711375185, -0.07737745829853493, -0.08471914108324413 ], [ 0.06490549872434268, -0.19111412326300437, -0.05878740402605146 ], [ -0.10414917482165059, -0.18354824026578068, 0.020826297126114293 ], [ -0.1079580587531096, -0.021500234737402132, 0.021433180361916146 ], [ 0.4621178270681149, 0.4801568424696568, -0.10206113036537454 ], [ -1.0996411072340986, -1.1826269647019239, 0.40970228564144623 ], [ 0.12173655020793679, 0.06481263047117726, -0.029389871069027487 ], [ -0.11689228295561098, 0.34662674401865246, 0.29064929884876034 ], [ 0.07445318818723347, 0.025530233557350197, -0.05118506278326062 ], [ 0.23437309146907248, -0.1602207737963854, -0.30609149986223294 ], [ 0.09054798665415138, 0.1625571868367085, -0.13190253860552356 ], [ -0.04974966720249694, 0.041632385379862025, 0.07025627333750972 ], [ 0.020217511273830095, 0.19993964121567648, 0.06389402666467292 ], [ 0.1392303888541854, 0.157751743245036, -0.04827807048650156 ], [ 0.19500929342304119, 0.016360753397909863, -0.1276660287641401 ], [ 0.019790810961113285, -0.13894736179691938, 0.022328130017558873 ] ]

null

9.618654

1.411773

null

CO_5546037454308641386659714

5546037454308641386659714974863851287927791940401946017682179235027199510268412503493012528931617748944160948737337053633790786208224695337221900713846885

11829650849933663167547202428228830265342750131955112687139858678120484547032612144737604150089451321104608519926249571894156588837145692444523377599304093

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 3.157025, -2.432782, 5.005285 ], [ 2.384567, -3.749238, 4.321784 ], [ 2.523978, -4.932608, 5.058599 ], [ 1.575302, -3.713382, 2.896973 ], [ 0.060977, -3.01261, 3.007311 ], [ -1.053252, -4.223828, 3.306842 ], [ -1.13048, -4.667516, 4.879279 ], [ -2.153827, -3.806732, 5.816447 ], [ -3.039879, -2.666488, 5.048609 ], [ -4.468209, -2.234972, 6.243143 ], [ -5.510525, -3.4072, 6.068033 ], [ -3.988961, -2.361673, 7.741936 ], [ -5.190014, -0.726543, 5.91034 ], [ 0.087624, -1.849088, 3.907168 ], [ 0.654175, -0.555609, 2.910488 ], [ -0.146789, 0.76736, 2.871239 ], [ 2.132342, -0.112871, 3.024206 ], [ 0.591563, -1.076432, 1.252328 ], [ -0.075336, -2.403766, 1.455865 ], [ -1.42652, -2.450279, 0.779452 ], [ -2.306266, -1.532918, 1.29937 ], [ -3.369066, -0.461617, 2.085104 ], [ 2.437003, -1.529676, 5.196568 ], [ 4.032314, -2.162583, 4.241995 ], [ 3.701883, -2.714448, 6.018168 ], [ 2.034209, -5.71312, 4.532369 ], [ 2.228411, -3.036434, 2.162607 ], [ 1.521909, -4.820221, 2.462615 ], [ -0.615354, -5.166267, 2.718391 ], [ -2.097573, -4.009524, 2.79855 ], [ -0.073682, -4.650802, 5.426556 ], [ -1.456719, -5.815755, 4.893827 ], [ -1.583793, -3.307189, 6.738777 ], [ -2.910477, -4.579643, 6.317834 ], [ -3.592907, -3.056572, 4.066581 ], [ -2.471414, -1.653599, 4.882077 ], [ -5.465368, -0.662098, 4.935224 ], [ 0.560963, -3.136734, 0.76219 ], [ -0.899125, 5.580273, -1.914572 ], [ -0.458334, 4.548348, -1.182829 ], [ 0.620269, 4.729748, -0.324131 ], [ 1.076294, 3.656895, 0.441771 ], [ 0.454816, 2.410492, 0.332122 ], [ -0.62389, 2.237167, -0.536372 ], [ -1.086682, 3.312952, -1.293701 ], [ 1.095742, 5.702917, -0.25839 ], [ 1.913905, 3.79037, 1.121876 ], [ 0.813675, 1.572844, 0.926376 ], [ -1.103371, 1.265116, -0.623075 ], [ -1.929604, 3.198165, -1.967076 ], [ -3.772627, 7.733091, -7.495944 ], [ -3.096741, 6.907238, -6.686154 ], [ -2.671876, 5.673576, -7.167008 ], [ -1.96364, 4.815519, -6.325747 ], [ -1.69743, 5.196652, -5.008307 ], [ -2.132491, 6.434877, -4.533489 ], [ -2.830873, 7.297219, -5.378276 ], [ -2.895104, 5.391124, -8.19065 ], [ -1.620319, 3.852108, -6.694418 ], [ -1.148882, 4.525211, -4.351166 ], [ -1.927698, 6.727614, -3.506518 ], [ -3.168624, 8.267057, -5.028325 ], [ 3.516189, -1.839563, -1.471555 ], [ 3.701484, -0.5952, -1.931817 ], [ 2.760096, 0.387424, -1.645646 ], [ 2.955209, 1.684413, -2.120335 ], [ 4.0853, 1.981947, -2.885937 ], [ 5.021918, 0.987557, -3.17206 ], [ 4.832141, -0.306489, -2.687844 ], [ 1.884273, 0.135803, -1.056516 ], [ 2.229033, 2.461643, -1.895544 ], [ 4.234819, 2.992635, -3.259735 ], [ 5.898611, 1.220529, -3.77159 ], [ 5.554621, -1.089411, -2.893227 ], [ 0.049621, 1.403154, -3.290799 ], [ -0.128979, 0.700738, -4.417444 ], [ -1.25643, 0.933508, -5.197398 ], [ -1.4402, 0.206002, -6.373214 ], [ -0.498898, -0.754882, -6.750613 ], [ 0.626929, -0.984765, -5.958402 ], [ 0.815994, -0.249297, -4.788626 ], [ -1.981035, 1.677955, -4.884033 ], [ -2.314375, 0.385959, -6.994007 ], [ -0.644901, -1.325221, -7.665473 ], [ 1.356096, -1.736031, -6.252034 ], [ 1.689871, -0.408805, -4.165711 ], [ 7.91569, 2.291586, -1.729368 ], [ 7.55545, 3.529877, -1.36677 ], [ 6.277774, 3.751349, -0.864627 ], [ 5.903998, 5.039599, -0.482154 ], [ 6.809444, 6.095012, -0.6165 ], [ 8.087881, 5.863451, -1.126314 ], [ 8.465034, 4.573289, -1.498165 ], [ 5.585181, 2.920816, -0.775285 ], [ 4.910055, 5.221843, -0.081139 ], [ 6.515968, 7.100423, -0.322236 ], [ 8.789474, 6.687172, -1.233803 ], [ 9.457745, 4.373897, -1.887904 ], [ -4.555076, -4.095449, 1.86556 ], [ -5.426013, -5.061862, 2.185136 ], [ -5.386882, -6.271825, 1.500948 ], [ -6.290162, -7.280206, 1.836857 ], [ -7.230615, -7.06307, 2.846896 ], [ -7.265202, -5.843333, 3.524373 ], [ -6.354599, -4.839385, 3.195853 ], [ -4.654864, -6.419376, 0.713655 ], [ -6.262698, -8.232583, 1.313243 ], [ -7.937863, -7.848237, 3.105517 ], [ -8.00074, -5.675157, 4.30732 ], [ -6.36159, -3.888549, 3.718337 ] ]

[ false, false, false ]

C46H46F6N2O7S3

C46F6H46N2O7S3

A46B46C7D6E3F2

[ "C", "F", "H", "N", "O", "S" ]

[ 0.41818181818181815, 0.05454545454545454, 0.41818181818181815, 0.01818181818181818, 0.06363636363636363, 0.02727272727272727 ]

[ 6, 6, 7, 6, 6, 6, 6, 6, 6, 16, 8, 8, 8, 8, 16, 8, 8, 8, 6, 7, 6, 16, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 9, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 9, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 9, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 9, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 9, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 9, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1 ]

110

6

0

[ 0, 0, 0 ]

[ "OMol25_train_data0029_509336" ]

null

data/MD/3353/MD_7833796691982259785463353.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C46F6H46N2O7S3", "data_id": "elytes", "homo_energy": [-9.15657697442753], "homo_lumo_gap": [7.6688488663172985], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [247.000054661262, 247.000054661262, 494.000109322523], "lowdin_charges": [-0.071704, -0.280641, 0.060002, -0.074036, -0.332367, -0.091166, -0.169945, -0.206672, -0.235519, 0.814707, -0.402724, -0.366596, -0.227635, -0.184044, 0.867567, -0.322165, -0.304041, -0.18617, -0.31828, 0.06979, -0.5246, 0.69572, 0.064554, 0.098754, 0.091069, 0.037408, 0.139214, 0.140453, 0.136848, 0.103354, 0.111939, 0.132607, 0.138125, 0.1329, 0.098627, 0.100649, 0.10702, 0.174943, 0.04979, -0.281404, -0.015398, -0.074077, -0.103548, -0.07785, -0.022254, 0.114766, 0.110496, 0.069952, 0.106867, 0.115598, 0.061183, -0.291621, -0.01982, -0.082698, -0.092579, -0.077452, -0.013186, 0.114333, 0.096344, 0.088032, 0.09048, 0.11546, 0.058031, -0.294946, -0.02039, -0.076638, -0.102559, -0.083232, -0.014619, 0.103855, 0.093896, 0.107842, 0.108039, 0.1161, 0.058268, -0.27288, -0.022729, -0.083606, -0.097972, -0.077104, -0.003992, 0.109522, 0.10507, 0.100621, 0.106248, 0.103854, 0.060062, -0.286187, -0.020625, -0.077764, -0.098449, -0.085502, -0.019048, 0.104777, 0.101179, 0.100189, 0.104328, 0.114864, 0.03326, -0.290171, -0.022167, -0.084486, -0.09362, -0.068531, -0.017618, 0.113544, 0.104504, 0.101918, 0.111313, 0.094194], "mulliken_charges": [-0.790633, 0.175589, -0.716833, -0.372496, 0.616793, -0.542787, -0.522718, -0.790276, 0.163171, 1.044976, -0.565696, -0.613953, -0.466694, -0.323435, 1.15828, -0.590217, -0.637167, 0.07716, -0.281962, -0.598928, 0.478074, -0.123362, 0.144147, 0.24707, 0.326942, 0.278611, 0.240825, 0.437544, 0.556415, 0.014028, 0.226893, 0.327948, 0.333427, 0.417164, -0.143077, 0.240825, 0.366184, 0.308965, -0.235135, 0.131274, -0.599928, -1.034137, -0.427215, -0.173492, -0.09132, 0.439769, 0.433078, 0.51316, 0.428317, 0.516236, -0.314704, 0.251592, -0.38956, -0.466147, -0.350089, -0.327873, -0.479281, 0.408364, 0.423485, 0.424571, 0.40922, 0.398796, -0.337643, 0.441352, -0.249705, 0.4357, -1.411291, -0.279628, -0.758491, 0.341831, 0.349364, 0.519884, 0.480893, 0.452957, 0.140242, 0.358551, -0.610777, -0.543786, -0.498497, -0.537615, -0.21792, 0.540376, 0.37917, 0.367095, 0.394636, 0.254918, -0.315835, 0.191626, -0.276133, -0.45976, -0.452012, -0.400524, -0.418232, 0.586165, 0.40565, 0.364535, 0.354189, 0.407049, -0.197066, 0.484164, -0.439482, -0.386642, -0.441653, -0.594816, -0.221834, 0.413249, 0.365194, 0.360586, 0.379314, 0.290876], "n_basis": 2848, "n_scf_steps": 16, "nl_energy": 50.80714859590628, "num_atoms": 110, "num_ecp_electrons": 0, "num_electrons": 494, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/cyclic_sulfate_mol198_solv5_0_1/step0/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "7833796691982259785463353889463729648212016206144698794080963863571406844972462946094488385281679390055672007817276354381814226786183854757183266811429113", "id": "MD_7833796691982259785463353"}

PO_1000864998577565982855883

1000864998577565982855883870031635562269676062692184893344732727218026700972955281390619699824031912784592164710818682250861675889087201105709278991317449

2025-06-19T04:12:48

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-122,818.452843

[ [ -0.11869514062780323, -1.2766542198374844, 0.4477447422515205 ], [ -0.10845037362343386, -0.8646658633593967, 0.2665477245813849 ], [ -0.3543942015188708, 1.0217821841213954, 0.005825965935150185 ], [ 1.1500863093160616, -0.5849984154246807, -1.4725129029647264 ], [ 0.1920313386736973, 0.1187016712303237, 0.3469461778994185 ], [ -0.09039377187494703, 0.8180295966309601, 0.3879697774269964 ], [ -0.008285740514423327, -0.03003933177638026, -0.7559004781529666 ], [ -0.7467019445256201, 0.06839237767168105, 0.8534567783308796 ], [ 0.38343316840207287, 0.19089439677032674, 0.22729047305836514 ], [ -0.45325780490842515, -0.8142279632109608, 0.12949871123524484 ], [ 0.0778265272104361, 2.1592161966739787, 0.39822241200763053 ], [ 0.3398524009001525, -0.579220991920864, -0.6310956246238079 ], [ -0.30709016782719717, 0.02310660869124166, 0.6106877488576089 ], [ -0.15865024102330796, -1.4588309307298277, -0.16533490405680207 ], [ -0.015286186461920091, 0.14009340540616494, 0.7660556679164643 ], [ -0.4021080176631886, 0.46513260001749557, -0.7681320395635107 ], [ 0.30175276295147363, -0.4140505356346172, -0.7239481426366863 ], [ -0.02444857037610193, 0.29872071218755053, -0.4787461294810965 ], [ -0.14823598688580836, -0.23058770742227386, 0.457163825124618 ], [ 0.03024743688189543, -0.3161391660834445, 0.11836012586070872 ], [ -0.0012470365490112462, -0.03949872955007672, 0.20346138432450223 ], [ 0.38952426651514155, -0.6774169826133826, -0.7866262431029376 ], [ -0.04509962109757186, 0.15026247912777713, -0.2517960705068704 ], [ 0.4991401727112483, 0.4151855234994383, -0.20217665540031363 ], [ -0.40461299223943425, -0.018120467955813204, 0.28618951439207 ], [ 0.18365591807426815, 0.31405230433471154, -0.693368879155856 ], [ -0.10762227265500875, -0.5110783712290413, -0.12736659806747225 ], [ -0.39342951540032817, 0.5197093080798431, -0.1152066161743179 ], [ 0.26562989210588694, -0.15547066034890225, 0.5792860408357334 ], [ 0.0342028737045623, 0.432142927141799, 0.27929155262428457 ], [ -0.4329349298191266, 0.3755944913389342, 0.4010356618760837 ], [ 0.35039808984113535, -0.26159670511777927, 0.4736663491614963 ], [ 0.7087930310237798, -0.1274246021591503, 0.2854576755332383 ], [ -0.02382662047464257, 0.5393711524966934, -0.4067992528438531 ], [ -0.5271036470612529, -0.3288453531732339, 0.30767190567219177 ], [ -0.3115046494427807, 1.407741821523758, 0.5904434466868247 ], [ 0.8001704556201006, 0.19809626295461694, -1.0140519047756837 ], [ -0.36042354172936386, -1.6888394199883943, 2.6691349488680625 ], [ -0.7774643734094268, 1.5718288148564084, -2.40739709017612 ], [ 0.50182425034717, -0.26304423630637636, 0.8333087896917558 ], [ -0.3140035047930427, -1.207328994446715, -1.085591775751906 ], [ 0.06898290869014814, -0.7519979546373359, 0.06573992460701988 ], [ 0.8602157462513195, 0.16882373704268988, -0.10496719706492597 ], [ -0.48090914731119044, -0.3675337223680317, -0.04892352027262128 ], [ 0.14852009380648326, -0.2024903814316327, -0.40864983019430534 ], [ 0.06142124230242588, -0.017428995419647507, 0.346222977947858 ], [ -0.5058930214057044, -0.45675625382085894, -0.7010876913806068 ], [ 0.22929901899891927, 0.5489696469618696, 0.2816310509886331 ], [ -0.39011042665790596, 0.1690094735490207, 0.044647672549913635 ], [ 0.09233901725091283, -0.29635267457596676, 0.23876510164133752 ], [ -0.011741252000836535, 0.32126394071174885, 0.38649725511379335 ], [ -0.20095862089714142, 0.29983883361436586, -0.7244726991430762 ], [ 0.3074049737219251, 0.4026418301416548, 0.27687394414002564 ], [ -0.14051018125993325, 0.12385436804105825, -0.4857444671238426 ], [ 0.35258609879583536, 0.0819616327355171, 0.35474315166614684 ], [ -0.08496684118041897, -0.10956037036364896, 0.7265279877426157 ], [ 0.04093849600654308, -0.2856876350172669, -0.7600712191705412 ], [ -0.17274857773543795, 0.2832970231182305, 1.2022666976299254 ], [ -0.4203163659316594, 0.5157637442940576, -1.5174687993847802 ], [ 0.6455152464111192, 0.7146941760210163, 2.2175845108532424 ], [ -0.1901082047865804, -0.5504324505043926, -0.5158400032195528 ], [ 1.754821233999008, -0.5869841299674466, 0.7154829391081171 ], [ -1.7484884521706139, 1.1386211938155009, -1.1115694841370776 ], [ 0.2420205298647017, -1.177930381626282, 1.0466164714227433 ], [ -1.0539571771881777, 1.4258893889089277, -0.8563323517446464 ], [ -0.4457499260028795, 0.02667185486882595, -0.466797440861617 ], [ 0.036570705627877655, -0.14455370408352614, 0.1663934273078596 ], [ 0.31916365780350525, -0.26317011752661384, -0.09592133555477116 ], [ -0.3711767187110568, 0.3400485246640356, 0.8091026229399185 ], [ -0.14017660631071732, -0.16880579074127536, -0.08830037952369355 ], [ 0.022009467467799162, 0.14645755469548408, -0.27474985281471914 ], [ -0.10940168186460775, -0.014195935795467721, 0.007349858893376579 ], [ -0.018373567370032547, 0.15545225124888387, -0.29048104584524026 ], [ 0.21865094872235927, 0.1736804484352516, -0.3299335469570026 ], [ 0.31561856907622043, -0.4695612741235962, -0.1323340211704798 ], [ 0.6425489130489378, -0.2710151709260717, 0.08623809752302983 ], [ 0.12259529872834783, -0.1918876139961794, 0.007802424505839899 ], [ 0.46474112382073585, -0.2117931475889715, -0.08433290993732752 ], [ 0.26520128917668784, -0.2693516156336276, 0.28833114064225435 ], [ -0.40279182831135785, -0.31783290612927073, -0.016059728617162188 ], [ 0.021224046815059162, 0.025386765990167752, -0.09528781568821643 ], [ -0.45253712463815204, 0.0170854960114831, 0.004419778088493902 ], [ -0.6173664469313206, 0.2223386822637531, 0.14619663912706699 ], [ 0.19119752985582514, 0.6419298942053026, -0.7511201799521012 ], [ 0.9310482038505781, -1.3276243383803068, 0.12905771558787688 ], [ -0.15758847818202368, 1.5416241611343322, -0.2507564705765022 ], [ -0.9765654749770587, 0.22212990867136578, -0.7911183206177608 ], [ 0.5974401388234238, -0.7360343852856327, 0.4114876598108277 ], [ -0.38960895865963957, 1.2257010705768019, 0.13597218383919837 ], [ 0.25862630941229764, 0.07006056095016334, 0.3161045076102255 ], [ -0.2904527122862734, -0.3927636510535735, 0.26680545198164246 ], [ 0.2374488509900225, -0.01542296916038077, 0.07459624437787919 ], [ 0.1511046183205179, 0.3640663323841206, 0.03160179128492451 ], [ -0.027865052513593468, -0.50663221362013, -0.2669778187505297 ], [ 0.13258434379307624, 0.12116766787971481, 0.33349874171251986 ], [ -0.4171444471452502, -0.10615828640494275, -0.24956826087224243 ], [ -0.19111690005462725, 0.17805831753906676, 0.18765264681680865 ], [ 0.4212311130831319, -0.1254178045688772, 0.34286948784255233 ], [ 0.06517932123159947, -0.08446331629946897, -0.12140636911514881 ], [ 0.2904197507412684, 0.04542311732163808, 0.3129705383093291 ], [ -0.14698571074657038, -0.21567839329005986, -0.24392139799676835 ], [ 0.17138666428854654, -0.4975304049009809, -0.2977739805103477 ], [ 0.0782927196706784, -0.5428585970867699, -0.5038956854757759 ], [ 0.11396400192307646, -0.11895857587750773, 0.8534383692308611 ], [ -1.147367676051055, -0.332652591598546, -0.005937243288333986 ], [ -0.10984607136840369, 0.1748744174110255, -0.18403880678582385 ], [ 0.26239410711215133, -0.6674789996612749, -0.2985795071913201 ], [ -0.076997860599273, 0.2829381999340731, -0.5959419054766755 ], [ -0.5977697542734738, 0.3495862382459109, 1.4466836500872446 ], [ 1.674517962927159, 0.13013449367275154, -1.035056687896669 ], [ -0.3704508962340747, -1.1535650121547325, 0.4677014408010676 ], [ 0.8239775357092487, 0.6245039841096804, 0.20255049382806145 ], [ -1.6636757229252652, -0.04364206260589219, 0.7428325882432627 ], [ -0.1750510522114813, -0.06002616162226114, 0.285472279400292 ], [ 0.41451297428396194, 0.1525216048012632, 0.043651935642773566 ], [ 0.062040261146061086, 0.18170522195919075, -0.12297937014744663 ], [ -0.07447756224703436, 0.025317603309931054, -0.27357768679539163 ], [ 0.015740346158463214, -0.09577395991048983, 0.3800462539531584 ], [ -0.005616215323488115, 0.5762188687999874, -0.14860391177584073 ], [ 0.48470635843341997, -0.2617765280863947, 0.19182621604807332 ], [ 0.2130407497807208, -0.2546445959133476, -0.5052544621765748 ], [ -0.04563986133442446, 0.27597894306231585, -0.6098412902112323 ], [ 0.19361590967109044, -0.6990011895863434, -0.038295658868427826 ], [ 0.046486474247002134, 0.5590962460560651, 0.05881080106657762 ], [ -0.3992465338958046, -0.2695666112961329, -0.09579617424347292 ], [ -0.11576259156370021, 0.41363525102079457, -0.05269100944007244 ], [ 0.5401935970377386, 0.6126924895651984, -0.10369074709353895 ], [ 0.05328123192613697, -0.5148829357068647, 0.25284564631825424 ], [ -0.9452121036982485, 1.0516859673289252, 0.9846612623756498 ], [ -0.7685381710493915, -1.0200876213224959, 0.4489683817600056 ], [ -0.06440300228473449, 1.2697528127912039, -1.0099184447567495 ], [ -0.015218566443696109, 0.3571391628822278, 0.40749926144315574 ], [ 0.7816342402518609, 0.3377564374455445, -1.0137559193575107 ], [ -1.497927591137324, 0.1010430762811172, 1.9718473482454422 ], [ 0.5080527482235045, -0.483238412684188, -0.7745081701944622 ], [ 1.7053453893037678, -0.48289681589250605, 0.3769827328841759 ], [ -0.7850767419553002, -0.09250968709158612, -0.28822238297035796 ], [ -0.15955346963175224, 0.14162300621383836, -0.6788189538505374 ], [ 0.6481388516961427, -0.40078199681912635, 0.18050071145966334 ], [ 0.616556909329115, 0.09911469734315709, -0.46500239934362253 ], [ 0.5372496322747415, -0.07785280388671934, -0.05773659408505748 ], [ -0.09566309393384276, 0.09543915083166371, 0.2240358675880744 ], [ -0.32375102040864706, -0.5009062121834038, -0.3381864801926222 ], [ 0.1360972937284295, 0.08526190100138414, 0.35456569411261757 ], [ -0.2578355922866473, -0.3485522433208555, 0.0814900409582303 ], [ 0.20757941772330918, -0.6554417108201984, -0.4754639103607783 ], [ 0.18545039394952467, -0.13288773398891007, -0.28550832626932243 ], [ -0.2927470620757165, 0.45385044423164284, -0.10602556604978224 ], [ -0.29545407395356066, -0.14605481706603143, 0.12067463310045128 ], [ 0.18008794652712806, -0.11855249581369423, 0.2352625903856036 ], [ -0.15590774791917134, 0.3305213011838468, 0.1340051355067862 ], [ 0.15065498376587874, 0.14724611209431662, -0.04040771743003514 ], [ -0.3179962740364172, -0.7171935970140162, -0.006849059381982389 ], [ 0.35305496520356633, 2.1802809893472586, 0.13855166899065813 ], [ 1.0223908157074786, -0.6148887774726999, -0.4629343580714446 ], [ -0.19065934650165617, -0.29734337212053197, 1.0581008187763958 ], [ 1.3551558159446842, 0.27368366767566515, 0.06382481256236913 ], [ -0.5195389981936394, 0.5188148212228042, -0.06972924857189938 ], [ 0.14922683869657483, -1.1624734739016214, 0.8413481156606815 ], [ 0.12600087938761617, -0.29926650600764887, 0.5183661122653727 ], [ -0.13260573537298587, 0.6810364790717472, -1.7692025463463368 ], [ 0.08161885323629195, -0.16339634354955804, 0.10364647269377406 ], [ 0.16010841657979272, -0.48126874182635426, 0.14682846206540773 ], [ -0.4372348944912997, -0.29323701153095455, -0.39838351734382504 ], [ 0.32879907331285246, 0.4505891024705633, -0.506242897150188 ], [ -0.395203730981151, -0.33497429792768113, 0.06966327405982228 ], [ -0.38227694322354344, 0.19341058135719816, 0.15756878353032805 ], [ 0.3160890295680313, -0.09938168071549086, -0.44736133931929395 ], [ 0.06599662356593557, 0.32367388730801133, 0.09879372080037829 ], [ -0.45907477198183444, -0.5428796287122098, -0.2494240733961207 ], [ 0.00022101204435488582, -0.05164421042031152, -0.14837215251946395 ], [ 0.21774900566559224, 0.3025903255802434, 0.13285466959977085 ], [ 0.08549916241893962, 0.06087945940356058, -0.6400803452961922 ], [ 0.17212673067811277, -0.20295611109327114, 0.20943822260449585 ], [ 0.08890582294161686, 0.33808389316877674, 0.4434783047670904 ], [ -0.0895193396240734, -0.5075714890976047, 0.10106127969286724 ], [ -0.7470147963817986, 0.8140554935979393, 0.478612226418393 ], [ 0.04215221105607969, -0.4057619669065039, 0.48455800576986396 ], [ 0.16872212703811912, 0.3168261648997733, -0.8978320681914149 ], [ 0.12795903170242168, -0.7067567171669967, -0.45193492081045544 ], [ -0.4697255162058832, 1.8389365771704755, 1.159630296390122 ], [ -0.34835015459718993, -0.07765775998624513, -0.5517583170822534 ], [ 0.7203673155727736, 0.10263808595812975, 2.2787856667085213 ], [ 1.0551085686924007, -0.3641241822095974, -1.1083287112028342 ], [ -0.7582978263427919, 0.9008527032564438, -0.19262073840668836 ], [ 0.33396262017974304, -0.055058121454448536, -0.1511414365205547 ], [ 0.3730387631824702, -0.21644992998468543, -0.9791379667273942 ], [ -0.32307543729121235, 0.07949882425428562, -0.38138579880086537 ], [ -0.2994505455857657, -0.19199210363650723, 0.08823080546692014 ], [ -0.056934306994311804, 0.1894610580722467, 0.5262035037768341 ], [ 0.7349593555510392, -0.40074055063305136, 0.5710640122624352 ], [ -0.6865005364987147, 0.3104942058244528, 0.5320862396740521 ], [ -0.5247926879441397, -0.42385281575167305, -0.4129476865617277 ], [ -0.20389327826599518, 0.19408477607882144, 0.03575900829885442 ], [ 0.29305826842574806, -0.3400535126045434, 0.016512499917893872 ], [ -0.1620503709434647, -0.2277453012417804, -0.5260799879716828 ], [ -0.9228087431965362, 0.15803307337408798, -0.03518133279715996 ], [ 0.37457520312506665, 0.14742902038695746, 0.10847773016312597 ], [ -0.3023176343584626, -0.4960367481182036, -0.1427133597244249 ], [ 0.09030974821732118, -0.014533984464520538, 0.1088302798550983 ] ]

null

3.179051

0.828325

null

CO_4999510474997649296188785

4999510474997649296188785001228541993397151360714706654074251596990797609615239699449300715488583736742830016226215889739387468390917620683088813163792646

13005084162351302604898634641295241632097545977149200771221177967083343909680696562051793282180717505701438675387525111901414761300047729827607963849207147

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 11.4115, 1.42226, 3.07213 ], [ 11.12794, -3.64608, 6.43687 ], [ 11.36334, -2.19877, 5.7234 ], [ 10.47483, -2.93284, 7.80889 ], [ 9.63596, -3.69128, 5.77653 ], [ 10.94913, -5.12566, 7.06134 ], [ 11.71305, -4.35006, 5.10524 ], [ 12.67395, -3.53419, 6.94973 ], [ 22.72601, -3.35871, 9.03082 ], [ 21.58265, -3.65092, 8.28935 ], [ 21.86684, -4.48904, 7.14971 ], [ 20.61883, -4.49721, 6.32553 ], [ 19.57223, -5.18865, 7.02168 ], [ 18.25703, -4.77424, 6.55437 ], [ 17.94878, -5.55546, 5.23998 ], [ 18.52232, -4.90221, 4.13374 ], [ 18.23404, -5.56589, 2.92746 ], [ 23.44612, -2.73699, 8.49883 ], [ 23.29416, -4.25608, 9.27584 ], [ 22.42239, -2.78901, 9.90909 ], [ 22.21942, -5.48661, 7.41169 ], [ 22.63709, -3.8815, 6.6746 ], [ 20.84021, -5.01898, 5.39448 ], [ 20.26256, -3.4923, 6.09899 ], [ 19.70683, -4.94108, 7.99157 ], [ 18.14753, -3.69225, 6.48081 ], [ 17.5281, -5.01256, 7.32894 ], [ 16.8854, -5.75116, 5.10208 ], [ 18.37959, -6.55634, 5.26711 ], [ 18.6024, -5.00837, 2.06631 ], [ 17.18487, -5.79212, 2.73727 ], [ 18.71321, -6.53935, 2.82315 ], [ 14.06804, -9.53752, 1.03005 ], [ 15.41615, -9.94171, 0.73176 ], [ 15.6536, -11.34954, 0.81276 ], [ 17.11654, -11.72954, 0.53212 ], [ 17.47853, -11.40705, -0.8283 ], [ 18.92894, -11.40925, -1.10266 ], [ 19.35832, -10.92533, -2.38335 ], [ 19.08373, -9.49903, -2.47297 ], [ 19.49762, -8.84794, -3.6462 ], [ 13.32019, -9.88177, 0.31568 ], [ 13.92577, -8.45746, 0.99353 ], [ 13.86754, -9.80631, 2.06719 ], [ 14.94181, -11.85213, 0.15789 ], [ 15.39815, -11.69464, 1.81463 ], [ 17.37606, -12.72885, 0.88159 ], [ 17.70462, -11.14158, 1.23679 ], [ 17.18193, -10.45947, -1.01329 ], [ 19.23764, -12.45459, -1.11136 ], [ 19.51575, -10.94626, -0.30931 ], [ 18.74907, -11.4895, -3.08949 ], [ 20.38694, -11.19542, -2.62228 ], [ 18.93444, -9.30364, -4.46061 ], [ 20.53971, -9.028, -3.9103 ], [ 19.29493, -7.77787, -3.69042 ], [ -1.59435, 0.44323, 12.09745 ], [ -1.81862, -0.24571, 10.8449 ], [ -2.71176, -1.36335, 10.92361 ], [ -2.36764, -2.27424, 9.73459 ], [ -1.01047, -2.68398, 10.00369 ], [ -0.56367, -3.48422, 8.90073 ], [ 0.8924, -4.04939, 9.15703 ], [ 1.83027, -3.05309, 8.71754 ], [ 3.21054, -3.43787, 8.97408 ], [ -2.39375, 1.10201, 12.43667 ], [ -0.71602, 1.06537, 11.92546 ], [ -1.43979, -0.24795, 12.92599 ], [ -3.72557, -1.04341, 10.68293 ], [ -2.61153, -1.85636, 11.89057 ], [ -2.50732, -1.72078, 8.806 ], [ -3.01402, -3.15188, 9.72908 ], [ -0.41773, -1.89188, 10.20699 ], [ -0.58567, -2.9564, 7.9473 ], [ -1.30841, -4.27651, 8.82495 ], [ 0.92679, -4.95273, 8.54803 ], [ 0.99763, -4.24708, 10.22378 ], [ 3.70111, -2.46726, 8.90085 ], [ 3.53009, -4.08048, 8.15369 ], [ 3.42838, -3.82843, 9.96811 ], [ 9.55837, -4.98119, 13.09624 ], [ 9.41271, -5.09981, 14.50108 ], [ 9.37505, -6.41562, 15.05793 ], [ 8.22351, -7.2671, 14.46944 ], [ 6.91085, -6.57427, 14.42139 ], [ 6.3901, -6.32382, 15.75171 ], [ 5.0879, -5.54376, 15.66641 ], [ 5.17867, -4.5097, 14.66696 ], [ 4.0008, -3.82467, 14.39817 ], [ 9.4443, -3.93079, 12.82841 ], [ 8.80545, -5.47928, 12.48541 ], [ 10.52523, -5.34154, 12.74492 ], [ 9.18517, -6.29687, 16.12467 ], [ 10.37144, -6.84922, 14.97248 ], [ 8.10257, -8.23758, 14.95073 ], [ 8.55101, -7.49809, 13.45579 ], [ 7.02311, -5.71275, 13.90633 ], [ 7.05047, -5.66939, 16.32068 ], [ 6.21946, -7.24311, 16.31197 ], [ 4.785, -5.09618, 16.613 ], [ 4.26874, -6.20725, 15.38922 ], [ 3.09673, -4.41943, 14.2677 ], [ 4.16754, -3.15559, 13.554 ], [ 3.73141, -3.07792, 15.14509 ], [ 6.51804, -10.29908, 8.08975 ], [ 5.44505, -11.24104, 8.24245 ], [ 4.14386, -10.63443, 8.16087 ], [ 3.09508, -11.74827, 8.05101 ], [ 3.10977, -12.40053, 6.71183 ], [ 2.13397, -13.51237, 6.73764 ], [ 2.33564, -14.3659, 5.44926 ], [ 3.68674, -14.77519, 5.25588 ], [ 4.00331, -15.61716, 4.1394 ], [ 7.45929, -10.83376, 7.9622 ], [ 6.50838, -9.64574, 8.9622 ], [ 6.34381, -9.70271, 7.19416 ], [ 4.10288, -10.00516, 7.27182 ], [ 3.95633, -9.97319, 9.00685 ], [ 2.08078, -11.38918, 8.22524 ], [ 3.21384, -12.47105, 8.85823 ], [ 4.0292, -12.8173, 6.67925 ], [ 1.10831, -13.16386, 6.85879 ], [ 2.29307, -14.08451, 7.65167 ], [ 1.93423, -13.93079, 4.53403 ], [ 1.76665, -15.27956, 5.62122 ], [ 5.03339, -15.96401, 4.22139 ], [ 3.73329, -15.18697, 3.17497 ], [ 3.33894, -16.48089, 4.16581 ], [ 15.58659, -17.54133, 8.07976 ], [ 16.16473, -16.52185, 7.27496 ], [ 17.56853, -16.5813, 7.27079 ], [ 18.03698, -15.17947, 6.80656 ], [ 17.44745, -14.0905, 7.63434 ], [ 17.84761, -12.7097, 7.2161 ], [ 16.88725, -11.72598, 7.96 ], [ 15.59522, -11.70668, 7.32198 ], [ 14.67798, -10.86041, 7.94074 ], [ 14.51665, -17.35889, 8.18004 ], [ 15.87776, -17.36825, 9.11579 ], [ 15.68741, -18.59224, 7.80861 ], [ 17.84282, -17.34696, 6.54511 ], [ 17.98891, -16.83316, 8.24441 ], [ 17.8173, -14.96671, 5.76035 ], [ 19.12563, -15.14378, 6.84743 ], [ 16.44856, -14.10828, 7.48599 ], [ 17.75738, -12.39431, 6.17664 ], [ 18.83717, -12.48486, 7.614 ], [ 17.38062, -10.75477, 7.92188 ], [ 16.82739, -12.01077, 9.01045 ], [ 14.44853, -11.13774, 8.96959 ], [ 13.76993, -11.00595, 7.35562 ], [ 14.96915, -9.8104, 7.91218 ], [ 10.79507, 4.04994, 5.92906 ], [ 10.17188, 2.7353, 5.68143 ], [ 8.92906, 2.5836, 6.44988 ], [ 8.14444, 1.52165, 5.71583 ], [ 7.97035, 1.86406, 4.32344 ], [ 7.15794, 0.93178, 3.60201 ], [ 7.07633, 1.34419, 2.14008 ], [ 8.41605, 1.48672, 1.66114 ], [ 8.44614, 1.98654, 0.37123 ], [ 11.78067, 4.05187, 5.46355 ], [ 10.89518, 4.28404, 6.98891 ], [ 10.24534, 4.90202, 5.52925 ], [ 8.33406, 3.48908, 6.56899 ], [ 9.2637, 2.30316, 7.44861 ], [ 7.19757, 1.36691, 6.23313 ], [ 8.63046, 0.55589, 5.85439 ], [ 7.52656, 2.7682, 4.24809 ], [ 6.16212, 0.97309, 4.04331 ], [ 7.55727, -0.07511, 3.72365 ], [ 6.47362, 2.23434, 1.95985 ], [ 6.56772, 0.50256, 1.6699 ], [ 9.37965, 1.74792, -0.13839 ], [ 8.32012, 3.06713, 0.30383 ], [ 7.64665, 1.62009, -0.27268 ], [ 14.56424, 0.54474, 5.52496 ], [ 14.32412, 0.74976, 4.0995 ], [ 15.51751, 0.56522, 3.33079 ], [ 15.28943, 0.82022, 1.83702 ], [ 14.12822, 0.13684, 1.22276 ], [ 14.20924, -1.30816, 1.28394 ], [ 12.93627, -1.95697, 0.7512 ], [ 11.77257, -1.54857, 1.56116 ], [ 10.74249, -2.49228, 1.22539 ], [ 15.10151, 1.40371, 5.92696 ], [ 15.01477, -0.38003, 5.8854 ], [ 13.61006, 0.53952, 6.05186 ], [ 15.94897, -0.42188, 3.49687 ], [ 16.30364, 1.27415, 3.59065 ], [ 16.14599, 0.48546, 1.25191 ], [ 15.30854, 1.86912, 1.54116 ], [ 14.20198, 0.47529, 0.27402 ], [ 14.43531, -1.65459, 2.2924 ], [ 15.01533, -1.63895, 0.62905 ], [ 13.08247, -3.01033, 0.99027 ], [ 12.91134, -1.79901, -0.32701 ], [ 10.96136, -3.53435, 1.45839 ], [ 10.5738, -2.34305, 0.15892 ], [ 9.83171, -2.20878, 1.75285 ] ]

[ false, false, false ]

C48H120F6N8O16PSr

C48F6H120N8O16PSr

A120B48C16D8E6FG

[ "C", "F", "H", "N", "O", "P", "Sr" ]

[ 0.24, 0.03, 0.6, 0.04, 0.08, 0.005, 0.005 ]

[ 38, 15, 9, 9, 9, 9, 9, 9, 6, 8, 6, 6, 7, 6, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 8, 6, 6, 7, 6, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 8, 6, 6, 7, 6, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 8, 6, 6, 7, 6, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 8, 6, 6, 7, 6, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 8, 6, 6, 7, 6, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 8, 6, 6, 7, 6, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 8, 6, 6, 7, 6, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

200

7

0

[ 0, 0, 0 ]

[ "OMol25_train_data0039_946067" ]

null

data/MD/7537/MD_2975589979806071304347537.json

null

{"basis_set": "def2-TZVPD", "charge": 1, "composition": "C48F6H120N8O16P1Sr1", "data_id": "elytes", "homo_energy": [-9.247435792362891], "homo_lumo_gap": [4.191669114579555], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [335.000086446377, 335.000086446377, 670.000172892755], "lowdin_charges": [1.633998, 0.180738, -0.225527, -0.205378, -0.192628, -0.158141, -0.192269, -0.186847, -0.134656, -0.20759, -0.19486, -0.237733, -0.066091, -0.18244, -0.214446, -0.194834, -0.128999, 0.080316, 0.08753, 0.090764, 0.131585, 0.119839, 0.120348, 0.118895, 0.101044, 0.109326, 0.116279, 0.114485, 0.120721, 0.082936, 0.081454, 0.086316, -0.098651, -0.202663, -0.216384, -0.214945, -0.038329, -0.249736, -0.230728, -0.184409, -0.12711, 0.083202, 0.076201, 0.085982, 0.118516, 0.114509, 0.121135, 0.11005, 0.100871, 0.126544, 0.123539, 0.127219, 0.128837, 0.080987, 0.081256, 0.084137, -0.089245, -0.208592, -0.212097, -0.222383, -0.080863, -0.215468, -0.194008, -0.213463, -0.086439, 0.078531, 0.083272, 0.080431, 0.113888, 0.11946, 0.119105, 0.121197, 0.112305, 0.114055, 0.11152, 0.110447, 0.115222, 0.078497, 0.083815, 0.08106, -0.114266, -0.195965, -0.204877, -0.193177, -0.045306, -0.213835, -0.198049, -0.190115, -0.14121, 0.089285, 0.076051, 0.088241, 0.106027, 0.116378, 0.11399, 0.099126, 0.087679, 0.109544, 0.12558, 0.120078, 0.115445, 0.087234, 0.083593, 0.078298, -0.093421, -0.207078, -0.21491, -0.211723, -0.053054, -0.196197, -0.20719, -0.211564, -0.092446, 0.086716, 0.083837, 0.079575, 0.112717, 0.115403, 0.112102, 0.111162, 0.092678, 0.114717, 0.10635, 0.117272, 0.10881, 0.089674, 0.080973, 0.075564, -0.111835, -0.194831, -0.224116, -0.192634, -0.052767, -0.189787, -0.216321, -0.19431, -0.134177, 0.082742, 0.085064, 0.086874, 0.118344, 0.117819, 0.107996, 0.109934, 0.09008, 0.111669, 0.110108, 0.111565, 0.117889, 0.085738, 0.089255, 0.085678, -0.071508, -0.281469, -0.168022, -0.210766, -0.087141, -0.203411, -0.186515, -0.23848, -0.134379, 0.074011, 0.095963, 0.089787, 0.129334, 0.137047, 0.131761, 0.134522, 0.128283, 0.133327, 0.136174, 0.135526, 0.134828, 0.08746, 0.095293, 0.100076, -0.054766, -0.259012, -0.207648, -0.195202, -0.092008, -0.201291, -0.179634, -0.245949, -0.0867, 0.093549, 0.107555, 0.085302, 0.129574, 0.13054, 0.124085, 0.116544, 0.111127, 0.132144, 0.132582, 0.129786, 0.130601, 0.104679, 0.090296, 0.088029], "mulliken_charges": [1.570517, 1.197874, -0.338487, -0.385994, -0.373888, -0.35682, -0.36082, -0.369955, -0.751472, -0.309655, -0.664932, -0.435652, -0.460493, -0.827502, -0.641268, -0.282444, -0.85899, 0.29296, 0.307257, 0.244599, 0.362996, 0.43475, 0.275687, 0.321666, 0.301199, 0.385211, 0.443864, 0.573405, 0.353881, 0.273026, 0.303204, 0.359937, -0.730212, -0.279734, -0.684103, -0.596234, -0.391667, -0.683481, -0.641881, -0.260467, -0.768385, 0.296056, 0.2251, 0.302982, 0.363312, 0.460014, 0.409768, 0.333214, 0.26698, 0.354761, 0.406523, 0.324326, 0.446115, 0.324414, 0.295757, 0.226805, -0.739483, -0.329891, -0.630975, -0.652936, -0.262866, -0.706269, -0.536673, -0.302294, -0.64558, 0.303949, 0.234454, 0.320939, 0.372439, 0.387532, 0.340013, 0.397279, 0.238949, 0.337163, 0.431005, 0.369199, 0.31878, 0.230195, 0.264571, 0.262383, -0.720363, -0.339773, -0.468597, -0.847314, -0.289586, -0.438104, -0.707988, -0.274596, -0.807058, 0.245811, 0.314529, 0.308286, 0.287455, 0.399426, 0.404607, 0.358965, 0.324201, 0.246166, 0.323436, 0.405205, 0.395598, 0.317849, 0.264774, 0.295732, -0.680837, -0.312212, -0.669536, -0.720487, -0.422939, -0.635326, -0.584584, -0.280803, -0.731703, 0.229233, 0.272718, 0.302955, 0.347584, 0.459828, 0.447251, 0.387174, 0.271597, 0.372248, 0.341465, 0.380175, 0.394375, 0.233822, 0.305583, 0.292438, -0.853954, -0.296466, -0.531748, -0.7027, -0.371474, -0.571054, -0.701514, -0.266037, -0.718411, 0.281029, 0.35518, 0.300384, 0.355929, 0.381754, 0.344512, 0.405944, 0.270776, 0.303302, 0.374901, 0.454127, 0.370209, 0.295905, 0.232545, 0.287018, -0.812502, -0.143388, -0.683876, -0.952922, -0.074805, -0.878792, -0.622775, -0.153488, -0.886606, 0.242939, 0.321536, 0.337209, 0.427967, 0.410472, 0.398251, 0.456654, 0.210104, 0.397506, 0.413511, 0.443234, 0.397909, 0.268331, 0.34431, 0.335463, -0.773338, -0.15382, -0.572784, -1.07978, -0.065563, -0.774198, -0.716899, -0.171673, -0.810221, 0.344447, 0.295366, 0.26388, 0.457755, 0.391406, 0.435385, 0.413075, 0.260101, 0.374542, 0.394503, 0.410381, 0.39074, 0.305342, 0.384585, 0.216182], "n_basis": 4108, "n_scf_steps": 14, "nl_energy": 69.99062579860625, "num_atoms": 200, "num_ecp_electrons": 28, "num_electrons": 670, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "scaled_separations_exp/2487_F6P-1_3_group_6_shell_53_1.47_1_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "2975589979806071304347537936818150171175125019546245270221471906844691359351546118511667063637216758112875009836389158338381459599178179581878663937845189", "id": "MD_2975589979806071304347537"}

PO_1000868891582212133572085

10008688915822121335720850869646649621209163854140379861817474471956482864084418762168488381881716265791571500729822322047257141732500130729446881554042100

2025-06-19T04:07:51

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-40,596.539496

[ [ 0.6688523802291275, 0.3652114503961585, -0.40138836583425724 ], [ -0.8118642450530127, -0.2660271275741609, 0.27608800926661475 ], [ -0.1977527635464525, -1.2253648216800972, 0.249113895487431 ], [ 1.5655996484932015, -1.3226201999213967, 1.7483963552484552 ], [ 0.6645612087304268, 6.172980555820902, -4.880776765693859 ], [ -0.5629832401074345, -0.6281451806803574, 0.35685155926099066 ], [ 0.03471565455758857, -0.7785122522925965, 0.050860846650255136 ], [ 0.5981770170448304, -0.21522063404882041, 0.21565463629506407 ], [ 0.5321663552545791, 2.289277311056992, -0.878610345246792 ], [ -1.0192777237658208, -3.0452200067270394, -0.19380611989725813 ], [ -0.25709434318953805, 0.8868427096555754, 0.42164824889137 ], [ 0.8017852627929429, -0.5074156288122535, 0.11429608563234678 ], [ -0.33399743291916334, 0.10866552355214042, 0.2868541446092145 ], [ -1.84222522404918, 1.5463398732189317, -0.9709651490723017 ], [ 0.0430997140642889, -0.013932397701629006, -0.07161206755841731 ], [ -0.0831684572280636, -0.07841273877526757, 0.41088854130715646 ], [ -0.29012993597114645, -0.04139507254023946, -0.013115352477628359 ], [ -0.005716951152918366, 0.2247505314764979, 0.330728275003886 ], [ 0.01774873783281612, -0.08596972575488461, -0.6903767833380622 ], [ 0.20929681191999705, -0.5447675899054368, 0.6747352703925469 ], [ 0.028592469074655402, -0.2501124091861939, -0.09725198438487151 ], [ 0.06994013046903744, 0.11655269162454543, 0.17161677803877645 ], [ -0.6737097086864943, -0.1463348102213391, -0.21417728030755456 ], [ 0.06369877707593034, -0.13486069585903762, 0.4615303299516062 ], [ -0.4621976341162393, 0.3159850541483743, -0.25517902545661897 ], [ 0.09418465808292435, 0.7779925294605131, 0.5166293319493916 ], [ -0.2735588148967694, -0.06534541450830172, -0.051544760142558536 ], [ 0.3626792221243549, 0.22800570258952665, 0.023133862386799615 ], [ 0.007418044554338556, 0.1507637928598422, -0.18518875847216829 ], [ 0.14487504058077452, -0.08528108143240891, 0.11538463937058516 ], [ -0.2905764337796931, -0.05767807577270852, 0.023673845513316753 ], [ 0.5054499174535857, -1.5128859619215422, -0.6207513044975514 ], [ -0.3847321926609126, 0.6213388530361272, 0.08655244061915393 ], [ 0.6503780256075976, 0.09033674480254367, 0.08928341518026228 ], [ 0.6316850243567991, 0.1908486825526833, -0.022248580079769896 ], [ -1.606968495779225, 0.17622383529561392, 0.15212524350812978 ], [ 0.18447368320720806, -0.4526600748005654, -0.0977906819597114 ], [ 0.9862295325777752, 0.5926450310672364, -0.37259905308677954 ], [ 0.904917411971678, -3.939122554817602, 3.7808910436866108 ], [ -0.6198606742955443, -0.07293176348822743, -0.29778056253493523 ], [ 0.3626458492028132, 0.1299651093837555, -0.3460010917283626 ], [ -0.20041066735022528, 0.6549622514666469, 0.5019693119984323 ], [ -0.35123549820370387, 0.3676463366949599, -0.5385518961238079 ], [ 0.0010344063015921086, 0.2829461703544721, 0.196624357706219 ], [ 1.2754743919301603, -1.0125407130680286, -0.3851924715834395 ], [ -0.44121892198326884, 0.49555312357721765, 0.016377311303513 ], [ -0.03921400556459672, -0.07860788551987595, -0.14128182079869303 ], [ -0.7050635941859756, -0.6119604450180982, -0.5387773304659326 ], [ -0.32116762718008846, 0.5521237737130655, 0.15479399736805863 ], [ -0.5680040907381491, 0.5099784017919089, 1.7902522723539593 ], [ 0.08153256700771412, -0.12882091696892523, -0.32034091460747477 ], [ 0.20322880231505197, 0.21368445121655938, 0.07094959706809066 ], [ 0.370578371538392, 0.10220315811467844, 0.07574167092231965 ], [ -0.24610503607576562, -0.921063426817418, -0.5587089350467396 ], [ 0.5232145447051328, 0.05938611115318593, -0.21962791657501135 ] ]

null

7.897424

1.071215

null

CO_1130311854918779644491685

11303118549187796444916851804250627837852795968375192201099529592801409181093420938199222006503815783474898746940116253047759551294834035655938694326778326

2963552382047101404215450286079067664172192108787454133094163784114883420643776445280948080240081163496569984994402997899241669274463803353880291385689106

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 3.357899, 1.958534, 2.028862 ], [ 3.045123, 0.603646, 2.574413 ], [ 1.575067, 0.477602, 2.526666 ], [ 1.125377, -0.678044, 3.030897 ], [ -0.425296, -0.905887, 3.285293 ], [ -0.83904, -1.934649, 2.105252 ], [ -1.451793, -3.087501, 2.844271 ], [ 0.177758, -2.488898, 1.067197 ], [ -1.140896, 0.453261, 2.878493 ], [ -0.718655, 1.611787, 3.040666 ], [ -2.360293, 0.181956, 2.361694 ], [ -3.206419, 1.30375, 1.902552 ], [ -3.460219, 2.335973, 2.965394 ], [ 1.909994, -1.572198, 3.408718 ], [ 4.441126, 2.092278, 2.082239 ], [ 3.074453, 2.075347, 0.972051 ], [ 2.93478, 2.76084, 2.627077 ], [ 3.469382, -0.211357, 1.973473 ], [ 3.32924, 0.507035, 3.641731 ], [ -1.562905, -1.388708, 1.478898 ], [ -2.272831, -2.742471, 3.46973 ], [ -1.807179, -3.879679, 2.173704 ], [ -0.634937, -3.488432, 3.483666 ], [ 0.42708, -1.759977, 0.27698 ], [ 1.106592, -2.881967, 1.526886 ], [ -0.288201, -3.359465, 0.539341 ], [ -2.660814, 1.749172, 1.065114 ], [ -4.123909, 0.799019, 1.570976 ], [ -4.216846, 3.033736, 2.612434 ], [ -3.896969, 1.876121, 3.852072 ], [ -2.544874, 2.870238, 3.219137 ], [ -0.229642, 3.41261, 7.676728 ], [ 0.340613, 2.280562, 7.096798 ], [ 1.709812, 2.124828, 7.227616 ], [ 2.233329, 1.012111, 6.573145 ], [ 3.611467, 0.810573, 6.590828 ], [ 1.458327, 0.120371, 5.851516 ], [ 0.067971, 0.304468, 5.678743 ], [ -0.661967, -0.760809, 4.781608 ], [ -1.986053, -1.191351, 5.507345 ], [ -2.208683, -2.549036, 5.821886 ], [ -3.436131, -3.060475, 6.217348 ], [ -4.480491, -2.184099, 6.520659 ], [ -4.245341, -0.823153, 6.364078 ], [ -5.258726, 0.078321, 6.687028 ], [ -3.025009, -0.317397, 5.888075 ], [ -0.482126, 1.415786, 6.366283 ], [ 2.359158, 2.829258, 7.791765 ], [ 1.971548, -0.756041, 5.432561 ], [ 0.003334, -1.677205, 4.86026 ], [ -1.382729, -3.235811, 5.727579 ], [ -3.597561, -4.131183, 6.319594 ], [ -5.479735, -2.533286, 6.786582 ], [ -2.93146, 0.781896, 5.90123 ], [ -1.543198, 1.648979, 6.39701 ] ]

[ false, false, false ]

C23H25F3O4

C23F3H25O4

A25B23C4D3

[ "C", "F", "H", "O" ]

[ 0.41818181818181815, 0.05454545454545454, 0.45454545454545453, 0.07272727272727272 ]

[ 6, 6, 8, 6, 6, 6, 6, 6, 6, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 9, 6, 6, 6, 9, 6, 6, 6, 6, 6, 6, 6, 6, 9, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

55

4

0

[ 0, 0, 0 ]

[ "OMol25_train_data0011_934528" ]

null

data/MD/5203/MD_1267584335448979035355203.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C23F3H25O4", "data_id": "reactivity", "homo_energy": [-9.284579334286152], "homo_lumo_gap": [9.883066558506085], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [111.000010723218, 111.000010723218, 222.000021446436], "lowdin_charges": [-0.068972, -0.178191, 0.012311, -0.409821, -0.133738, -0.301404, -0.066251, -0.052185, -0.376622, 0.090675, -0.045658, -0.162656, -0.073035, 0.047781, 0.08136, 0.087645, 0.082731, 0.130929, 0.125023, 0.13104, 0.070449, 0.088721, 0.104916, 0.084786, 0.081239, 0.090974, 0.127201, 0.127378, 0.080823, 0.071918, 0.07235, 0.024981, -0.217688, 0.062121, -0.22034, 0.025152, 0.027846, -0.08733, -0.114691, -0.121922, -0.069982, -0.064249, -0.014233, -0.221819, 0.017991, 0.036551, 0.048756, 0.145747, 0.126709, 0.148488, 0.110242, 0.11218, 0.120454, 0.103611, 0.099709], "mulliken_charges": [-1.272879, 0.001266, -0.28769, -0.976815, 3.603719, 0.807976, -1.359681, -1.470079, -0.4365, -0.657747, -0.394966, -0.298023, -0.941614, -0.617708, 0.428791, 0.309177, 0.306031, 0.287108, 0.172837, 0.191249, 0.226612, 0.536054, 0.25537, 0.359229, 0.29406, 0.415829, 0.326877, 0.3285, 0.436617, 0.14607, 0.269631, -0.348131, 0.01772, -0.924471, 0.23856, -0.353978, -0.706203, 0.570623, -0.493434, -0.105187, -0.422425, -0.613863, -0.678052, -0.020467, -0.331817, -0.113353, -0.463714, 0.456946, 0.637203, 0.671714, 0.49628, 0.41432, 0.426064, 0.275449, 0.380917], "n_basis": 1356, "n_scf_steps": 14, "nbo_charges": [-0.62974, -0.06908, -0.50092, 0.85944, -0.18481, -0.19642, -0.61064, -0.62776, 0.81053, -0.6123, -0.54302, -0.06019, -0.65187, -0.66353, 0.21699, 0.21637, 0.22446, 0.19779, 0.20132, 0.24228, 0.22257, 0.21154, 0.20025, 0.213, 0.23112, 0.22272, 0.19009, 0.19781, 0.2181, 0.21061, 0.24991, -0.33516, 0.40061, -0.34526, 0.41942, -0.33748, -0.3181, 0.0429, -0.30171, 0.02189, -0.20941, -0.19923, -0.27673, 0.3986, -0.33912, -0.27974, -0.23613, 0.25512, 0.26151, 0.26881, 0.2169, 0.22508, 0.23447, 0.22619, 0.21995], "nl_energy": 22.30860261599877, "num_atoms": 55, "num_ecp_electrons": 0, "num_electrons": 222, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "pmechdb/pmechdb_1101_step10_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "1267584335448979035355203986756923855849245297804596404187971436664731799976287299770779173749055481406331184161606428903760965171588738508355311674699487", "id": "MD_1267584335448979035355203"}

PO_1000806794425923383804413

10008067944259233838044134435016799039898775534732135865461443947872213622266641253717496383184884094786657123772255059668772696858459765394743342092667822

2025-06-19T04:12:40

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-43,223.160482

[ [ 0.0573605445084248, 0.15459232002092976, 0.13885253950520454 ], [ -0.1257565217248022, -0.19201056415859272, 0.025107029945195536 ], [ 0.26022666698428765, 0.11653217421977632, -0.14593094130641046 ], [ -0.29616462407661687, -0.11613699563418599, 0.03245220943046689 ], [ -0.2853723663239352, 0.000706847734225747, 0.3215104581013807 ], [ 0.3716514472344361, 0.37769600837678796, 0.5206385562542353 ], [ 0.05331974705438774, -0.16466312617233203, -0.4617043422266404 ], [ 0.057533425497982994, -0.0601241206600685, -0.3847896825319198 ], [ 0.025146522092721026, -0.04415366075137539, 0.057927267109828984 ], [ -0.5253050059985621, -0.1840779904009468, 0.031191031813005757 ], [ -0.2670276981556075, 0.6287920188622885, -0.06378357206456256 ], [ 0.961889205652899, -0.548645893627468, 0.18892410884768787 ], [ -0.5743231428746298, -0.06499841839957517, -0.0757397683058373 ], [ -0.46327888592095084, 0.3996837757322749, -0.03712657817312576 ], [ 0.03882571753599651, -0.027051761100490422, 0.005113101819074852 ], [ 0.06609339989619986, -0.05807459133204322, 0.003325927877345197 ], [ -0.09972343177337419, -0.010291869617824247, -0.00791915259813529 ], [ -0.07682420827870845, -0.042562816261797184, -0.00943312109741322 ], [ 0.42831265163043036, -0.008976287453381391, 0.06209559129025044 ], [ 0.04868564179026071, -0.16221687559670367, -0.018515286586933914 ], [ -0.12476633840090792, 0.14191472360044266, -0.01434670529617701 ], [ -0.06943079489450624, 0.04711726874400106, 0.00607248332478195 ], [ -0.015270811263860037, 0.08360163672123379, 0.004163799038517489 ], [ 0.07769591516002629, 0.0238528971509258, -0.004417772627877374 ], [ 0.057998538094816386, 0.004466417903344968, 0.017180215459063765 ], [ 0.2583257988522209, -0.23789935971980214, -0.03404439089378943 ], [ -0.11920879565597, -0.06433836474640175, -0.13501845876087118 ], [ 0.10253328778539933, -0.09962439287215794, -0.024519584250753883 ], [ -0.20965877185024695, 0.1504975293964477, 0.003988346945604769 ], [ 0.10235963546483477, -0.0643592421056405, 0.07091817818509838 ], [ 0.03849173121024383, 0.16251466078722465, 0.10609945956019126 ], [ -0.0648199324047041, -0.015778912708781078, -0.09001941922652833 ], [ 0.03745603935697446, -0.07004914525126926, -0.05614256142731968 ], [ 0.1548557038485672, -0.11630997946787837, 0.00658382435992969 ], [ 0.06925678261947205, -0.02396499725718305, 0.061472252992979634 ], [ 0.008170195129671017, 0.07749794020172793, 0.04861467933767585 ], [ -0.004062497566349242, 0.20706164892977516, 0.008489577588369992 ], [ 0.10400776413715178, -0.1055952661923691, 0.030652128549897517 ], [ -0.01533524311392441, 0.007787872060853294, 0.02340218273287774 ], [ 0.139988298701032, 0.013975900770387555, -0.12882929876586094 ], [ -0.005222270867507942, -0.029549639431477613, 0.1337327528174079 ], [ 0.00013431443924033544, -0.0114605389365896, -0.14798525288667516 ], [ -0.07530669165680128, -0.01989617477658168, 0.07114556656577249 ], [ -0.07578388843940093, -0.04589635460507177, 0.07022973955089103 ], [ -0.03316857024710437, 0.09878883570400472, 0.04260986745318498 ], [ 0.07039069062088422, 0.07099603119467338, 0.026839902184077644 ], [ -0.10649710640500194, -0.0976658806028828, -0.06490971533384408 ], [ -0.017147819556796763, 0.013125276936576821, -0.13440046835857783 ], [ 0.058745649307573984, -0.09482866805116552, -0.07975686018694564 ] ]

null

1.123359

0.241238

null

CO_7140262769961279187534437

7140262769961279187534437865002801140450274865818707041751628038361372461111218450840229624702796858523986222264286896216018172739166431587468179098330285

12397265339036881490958470824727792577679115257529255401250938319521952583051867458966026361761064300058479006143630813639216777884335823986032372605314657

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -7.145406, -0.853814, -1.462595 ], [ -7.136895, -0.203458, -0.084273 ], [ -7.163736, -1.218779, 1.059355 ], [ -5.94137, -2.139544, 1.086954 ], [ -4.704089, -1.400384, 1.190398 ], [ -3.803604, -1.335217, 0.186334 ], [ -3.911316, -1.963447, -0.845149 ], [ -2.620775, -0.425601, 0.492792 ], [ -2.975285, 0.523156, 0.899349 ], [ -1.811217, -0.162088, -0.775288 ], [ -0.628321, 0.627488, -0.496291 ], [ 0.509829, -0.049964, -0.445309 ], [ 1.633664, 0.542986, -0.197147 ], [ 1.711766, 1.975066, -0.029897 ], [ 2.908733, 2.69547, 0.074119 ], [ 2.884311, 4.063689, 0.219814 ], [ 1.67429, 4.755118, 0.257804 ], [ 0.488967, 4.070781, 0.119845 ], [ 0.496386, 2.683385, -0.035472 ], [ -0.769354, 1.976525, -0.237988 ], [ -1.872656, 2.494815, -0.209448 ], [ -0.464409, 4.576857, 0.115729 ], [ 1.672215, 5.827879, 0.378372 ], [ 3.813013, 4.609328, 0.300406 ], [ 3.850863, 2.171849, 0.020193 ], [ 2.81226, -0.332537, -0.108226 ], [ 3.726511, -0.207196, 0.935182 ], [ 4.820512, -1.048118, 1.016802 ], [ 5.00322, -2.025034, 0.050676 ], [ 4.091859, -2.17941, -0.982865 ], [ 2.999555, -1.337148, -1.054319 ], [ 2.279065, -1.447409, -1.849251 ], [ 4.238904, -2.952169, -1.720832 ], [ 6.376575, -3.069891, 0.143939 ], [ 5.52614, -0.951483, 1.827054 ], [ 3.568649, 0.53373, 1.704944 ], [ -1.487592, -1.104958, -1.215927 ], [ -2.431113, 0.385287, -1.489259 ], [ -1.988915, -0.914819, 1.239002 ], [ -4.590475, -0.80589, 1.996205 ], [ -5.877277, -2.722111, 0.167275 ], [ -6.02094, -2.828277, 1.935463 ], [ -8.055402, -1.842192, 0.971806 ], [ -7.224719, -0.681452, 2.010014 ], [ -6.249695, 0.426739, 0.00852 ], [ -8.011749, 0.443867, 0.015356 ], [ -7.979536, -1.546551, -1.553985 ], [ -7.246238, -0.092439, -2.232374 ], [ -6.219467, -1.392955, -1.643128 ] ]

[ false, false, false ]

C21H22ClN3O2

C21ClH22N3O2

A22B21C3D2E

[ "C", "Cl", "H", "N", "O" ]

[ 0.42857142857142855, 0.02040816326530612, 0.4489795918367347, 0.061224489795918366, 0.04081632653061224 ]

[ 6, 6, 6, 6, 7, 6, 8, 6, 1, 6, 7, 7, 6, 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 1, 1, 17, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

49

5

0

[ 0, 0, 0 ]

[ "OMol25_train_data0023_903349" ]

null

data/MD/3821/MD_6569718572992149757823821.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C21Cl1H22N3O2", "data_id": "geom_orca6", "homo_energy": [-8.45661849172273], "homo_lumo_gap": [8.600321821317413], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [101.000000312237, 101.000000312237, 202.000000624474], "lowdin_charges": [-0.102769, -0.261679, -0.200654, -0.187785, 0.05566, -0.496332, 0.060698, -0.074844, 0.114241, -0.119801, -0.053935, 0.172463, -0.174712, -0.085646, -0.017623, -0.061054, -0.06152, -0.000614, -0.058358, -0.372933, 0.068053, 0.120232, 0.106324, 0.107354, 0.110009, -0.173323, -0.038267, -0.097863, -0.675067, -0.094853, -0.015203, 0.11541, 0.106018, 0.673098, 0.105626, 0.120306, 0.129181, 0.136434, 0.13065, 0.144959, 0.114047, 0.118049, 0.110052, 0.104714, 0.100043, 0.10278, 0.074653, 0.070433, 0.053344], "mulliken_charges": [-1.108431, -0.258053, -0.647669, -0.834009, -0.105356, 0.451519, -0.663086, -0.280551, 0.386612, -1.112843, 0.758806, -0.860376, 0.366002, 0.679821, -0.526741, -0.708061, -0.54053, -0.533353, -0.098134, 0.475358, -0.713639, 0.494333, 0.411516, 0.419633, 0.568621, 0.099211, -0.31283, -0.812504, 0.411871, -0.768269, -0.340395, 0.442897, 0.415481, -0.215051, 0.415135, 0.584646, 0.405016, 0.313311, 0.231072, 0.27137, 0.372839, 0.328605, 0.358302, 0.31439, 0.203552, 0.356143, 0.29925, 0.343464, 0.261104], "n_basis": 1212, "n_scf_steps": 15, "nbo_charges": [-0.62063, -0.39658, -0.3994, -0.23167, -0.61471, 0.68822, -0.63587, -0.51534, 0.23936, -0.20941, -0.22962, -0.21179, 0.22798, -0.09863, -0.19133, -0.18797, -0.20108, -0.18053, -0.06139, 0.61281, -0.62724, 0.24196, 0.21973, 0.21869, 0.22709, -0.11576, -0.18129, -0.23353, -0.03466, -0.24661, -0.10594, 0.22088, 0.22948, 0.00988, 0.22894, 0.22111, 0.24028, 0.22749, 0.22784, 0.39143, 0.23331, 0.19352, 0.20556, 0.19381, 0.1973, 0.20194, 0.19587, 0.21027, 0.22619], "nl_energy": 20.517457512116753, "num_atoms": 49, "num_ecp_electrons": 0, "num_electrons": 202, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "geom_orca6/geom_101298343_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "6569718572992149757823821114971271771764580683477679675299199675692584995636120252881292318080205825324910330914123373391610062329556186011837118614815230", "id": "MD_6569718572992149757823821"}

PO_1000855816605574045378881

10008558166055740453788813614160374266418287975525951371479749302087420036384076382979227547683075546609613988096924593792417096230284712771803033111318618

2025-06-19T04:07:49

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-16,447.112499

[ [ -0.4284458347841948, -0.3997956701502638, -0.2942745545786392 ], [ 3.344437147550282, -0.2693930103976354, 1.0865464778495078 ], [ -0.07746287035197222, 3.464948978386324, 2.723611229633382 ], [ 2.2049778254632733, 2.0645697170065143, -1.3716139627376636 ], [ -4.111562702994631, -1.3703340674877815, -3.007403498679761 ], [ 1.9525285404381527, 2.016868910645171, -4.601924974587333 ], [ 0.5785192349712802, 0.7784406727752067, 0.4740204929375485 ], [ -0.48316467343998026, 0.1991000217042231, 0.755679620374813 ], [ -0.8234800272101485, -1.140914463741535, 1.5557312395978675 ], [ -0.39906501399897515, -0.27696784083453285, -0.44568971076231656 ], [ 1.7200812568036854, 0.24724028105092216, 3.483776396920498 ], [ 0.600783653047714, -0.1125188361495656, 0.40879741152685495 ], [ -1.8414651544755158, 0.20879709227201176, -1.7685567366057475 ], [ -1.103255204375419, -0.44297087180904154, -0.010689516462634935 ], [ 0.05364195772677669, -1.5432149027797764, 0.24610081946626422 ], [ -1.3994761870375672, -1.6653219489810998, 0.606561230817732 ], [ 0.21240810408930658, -1.7585341129312089, 0.15932808671169466 ] ]

null

5.390533

2.4299

null

CO_1356179721966516411664715

1356179721966516411664715293195444089517201180694565897126174548516602511670909322514322166736985460226940648591531058081842320507634190586262339995037083

7117366186422385828976143189757273985059013041625115527322563334074964061181649960204228030100867456746469859247996519677723290755570036013687867471278694

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -0.665815, 1.037499, 1.150511 ], [ 0.606401, 0.806841, 1.406021 ], [ 1.60291, -1.402049, 0.230613 ], [ -1.071467, 0.654425, -0.236581 ], [ 1.367488, 0.234695, 0.205848 ], [ 1.947929, -1.859857, -0.902084 ], [ 2.538792, 0.909332, -0.444561 ], [ 3.162624, 1.740194, 0.167456 ], [ 1.483062, -1.926523, 1.290271 ], [ 2.883579, 0.545259, -1.552873 ], [ 0.157389, 0.359825, -1.005056 ], [ -1.478371, 1.415902, 1.768069 ], [ 1.268557, 0.861997, 2.367521 ], [ -1.630287, -0.249058, -0.264605 ], [ -1.527887, 1.587921, -0.705453 ], [ 2.431578, -1.109887, -1.508147 ], [ 2.075572, -2.792094, -1.147481 ] ]

[ false, false, false ]

C5H6N2O4

A6B5C4D2

[ "C", "H", "N", "O" ]

[ 0.29411764705882354, 0.35294117647058826, 0.11764705882352941, 0.23529411764705882 ]

[ 6, 6, 6, 6, 6, 7, 7, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1 ]

17

4

0

[ 0, 0, 0 ]

[ "OMol25_train_data0001_890380" ]

null

data/MD/5427/MD_4855102215109525320015427.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C5H6N2O4", "data_id": "reactivity", "homo_energy": [-9.913080717290962, -9.913053505904939], "homo_lumo_gap": [9.343002180080468, 9.343056602852517], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [40.999991842047, 40.999991842138, 81.999983684185], "lowdin_charges": [-0.060828, -0.015694, -0.521853, -0.173412, -0.077057, 0.203747, -0.322799, 0.124913, 0.102922, 0.068805, -0.105017, 0.119824, 0.163776, 0.111593, 0.14418, 0.127211, 0.109688], "lowdin_spins": [5e-06, -5e-06, 1e-06, 1e-06, 9e-06, 2e-06, -2e-05, 0.00029, 0.0, -0.000272, -1.4e-05, 0.0, 0.0, -1e-06, 1e-06, 0.0, -0.0], "mulliken_charges": [-0.295976, -0.472577, 0.35846, -0.510423, 0.56696, -0.236574, 1.031723, -0.588283, -0.561069, -0.65886, -0.426586, 0.419956, 0.305918, 0.294415, 0.289304, 0.289768, 0.193842], "mulliken_spins": [-5.6e-05, 2.4e-05, -7e-06, -2.5e-05, 6.7e-05, 2e-06, -3.1e-05, 0.000323, 1e-06, -0.000295, -2e-05, 7e-06, 0.0, 1e-06, 5e-06, 4e-06, -1e-06], "n_basis": 473, "n_scf_steps": 19, "nbo_charges": [-0.16374, -0.24474, 0.66864, -0.11336, 0.23222, -0.80471, 0.51159, -0.32578, -0.58483, -0.38042, -0.53829, 0.23299, 0.26568, 0.20423, 0.2022, 0.43003, 0.4083], "nbo_spins": [1e-05, -1e-05, 0.0, 0.0, 2e-05, 0.0, -3e-05, 0.00032, 0.0, -0.0003, -2e-05, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nl_energy": 8.563885615373414, "num_atoms": 17, "num_ecp_electrons": 0, "num_electrons": 82, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "ani1xbb/aniBB_017_147975_0_1/orca.tar.zst", "spin": 1, "unrestricted": true, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "4855102215109525320015427379138506572566352411152692219405459197324515395617979669502961008589137804358588121717165627539825904337501619639448520475314840", "id": "MD_4855102215109525320015427"}

PO_1000834643314923876167068

10008346433149238761670686411043626873010750989631443409833429557338897164906206209792547817835421638965508140637601862918143147785381272469788100006545067

2025-06-19T04:12:57

DS_bzcf331ql8ji_0

1

ORCA

ωB97M-V

-11,967.563968

[ [ -1.19111767357577, 1.151701682131642, -2.040410138647461 ], [ 0.018418818789072172, 0.2564763527872447, -0.9713499404003398 ], [ -1.0657287682085976, -0.3874357078381946, -0.7994149626104073 ], [ 2.532488210352771, 1.7221182905694077, -0.2668445327526312 ], [ -3.9869665716357927, -3.2772070114389797, 3.8265567188987153 ], [ 1.306780712017583, -0.3782447846767776, -0.021819565774034017 ], [ 1.9668988998851908, -0.0882963171803934, 0.8167017760145497 ], [ 0.3902835647577996, -0.9276792357030781, 1.8302391515869258 ], [ 0.32853208994051863, 0.26867747233407135, 1.8947331195083434 ], [ -1.1073759117217146, -0.12782903671681692, -2.07892069033426 ], [ -1.3665207098364855, -1.7800123904459633, 2.250637689981796 ], [ 2.2505333031856023, 0.6341039698148023, 0.019818681721476324 ], [ -1.0172489689529, 0.029980350665427476, -1.7187102416509195 ], [ 1.292066338941709, 2.968683762024038, -1.2436871212492406 ], [ -0.5921249482806834, -0.35296502800822505, -0.16599665463818947 ], [ 0.32995529849138194, 0.6623443519960891, -0.5077714695165195 ], [ -0.2571259677607987, -0.2787522894067067, -0.5716751121077384 ], [ 0.2590093009679876, 1.1538515873346278, 0.6576320851899846 ], [ 0.052394098424692004, -0.42542139448620103, -0.3354717550047145 ], [ -0.14315101293743202, -0.8240947266001479, -0.574247038215336 ] ]

null

6.424837

2.029391

null

CO_5980242759993814844347662

5980242759993814844347662165751037747109338534867047882639069455499306380843923088490649453813385918827959862350954739628378337527547600827560159632298964

2021823226962867565680174703230609513863254205474936862483922324781840864296049028309899746797031913358017769531281764801338035243358334034200272515254878

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -0.589941, 1.642356, 0.163871 ], [ -1.451744, 0.600631, -0.030249 ], [ -0.671149, -0.727136, 0.092165 ], [ 0.849268, -0.577003, -0.011953 ], [ 1.590505, -1.713303, -0.759285 ], [ -1.16993, -1.444876, 1.381025 ], [ -2.603991, 0.664548, -0.391006 ], [ -0.884663, 2.35304, -0.505457 ], [ -0.964669, -1.227014, -0.909335 ], [ 1.314397, -0.430882, 0.962218 ], [ 1.178926, 0.327617, -0.608924 ], [ 2.520487, -1.484427, -1.134928 ], [ 0.969382, -1.961681, -1.558102 ], [ 1.422132, -2.76547, -0.130235 ], [ -0.942535, -2.501942, 1.313544 ], [ -0.658386, -1.184929, 2.319798 ], [ -2.205046, -1.222175, 1.611468 ], [ 3.113209, 1.005616, -1.044195 ], [ 3.053674, 2.41316, -0.269612 ], [ 2.737947, 1.496374, -0.280928 ] ]

[ false, false, false ]

C4H12NO3

A12B4C3D

[ "C", "H", "N", "O" ]

[ 0.2, 0.6, 0.05, 0.15 ]

[ 8, 6, 6, 7, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8 ]

20

4

0

[ 0, 0, 0 ]

[ "OMol25_train_data0014_977144" ]

null

data/MD/5770/MD_2060943156291785876025770.json

null

{"basis_set": "def2-TZVPD", "charge": 1, "composition": "C4H12N1O3", "data_id": "biomolecules", "homo_energy": [-14.80416408685483], "homo_lumo_gap": [11.38426430269838], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [32.999997250159, 32.999997250159, 65.999994500317], "lowdin_charges": [0.079128, -0.476317, -0.205962, 0.00074, 0.019634, -0.00446, 0.158982, 0.1869, 0.188169, 0.209265, 0.177331, 0.060355, 0.057678, 0.178106, 0.080612, 0.098991, 0.098337, 0.068097, 0.079492, -0.055078], "mulliken_charges": [-0.458581, 0.238007, 0.37387, -0.300671, -0.804548, -1.328408, -0.476811, 0.378831, 0.238965, 0.40044, 0.480942, 0.353194, 0.413038, 0.306287, 0.366832, 0.406824, 0.406553, 0.327614, 0.32299, -0.645367], "n_basis": 413, "n_scf_steps": 13, "nbo_charges": [-0.70713, 0.77672, -0.15224, -0.56699, -0.40891, -0.64235, -0.50853, 0.52453, 0.25613, 0.46154, 0.4988, 0.23232, 0.22076, 0.24597, 0.23463, 0.23766, 0.27276, 0.4827, 0.51658, -0.97494], "nl_energy": 7.010944169557892, "num_atoms": 20, "num_ecp_electrons": 0, "num_electrons": 66, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/solvated_protein/outputs_240923/spf_1776731_1_1/step0/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "2060943156291785876025770157815637872777081609256413668957103691641698244207728604966022017444798471943691852029114828292398193955934815070114724354041142", "id": "MD_2060943156291785876025770"}