property_id
string
property_hash
string
last_modified
timestamp[us]
dataset_id
string
multiplicity
int32
software
string
method
string
energy
float64
atomic_forces
list
cauchy_stress
list
cauchy_stress_volume_normalized
bool
electronic_band_gap
float64
electronic_band_gap_type
string
formation_energy
float64
adsorption_energy
float64
atomization_energy
float64
max_force_norm
float64
mean_force_norm
float64
energy_above_hull
float64
configuration_id
string
configuration_hash
string
structure_hash
string
cell
list
positions
list
pbc
list
chemical_formula_hill
string
chemical_formula_reduced
string
chemical_formula_anonymous
string
elements
list
elements_ratios
list
atomic_numbers
list
nsites
int32
nelements
int32
nperiodic_dimensions
int32
dimension_types
list
names
list
labels
list
property_metadata_path
string
configuration_metadata_path
string
hash
string
configuration_metadata
string
property_metadata
string
PO_1001672247714023752228344
10016722477140237522283442020560094087193629176637146617282847864191682943194885489041011271658487905575057029626602693303007798610428185607517392802499470
2025-06-17T14:55:45
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-74,676.369937
[ [ -0.10960973554805582, 0.07926002017471742, -0.023903239354607385 ], [ -0.09641370184716251, 0.10813762461138955, 0.23218616237778142 ], [ 0.2553774632135211, -0.1346484769881552, 0.16266543028793393 ], [ -0.20993840505108496, -0.27160678180794773, -0.334...
null
null
null
null
null
null
null
1.441955
0.303432
null
CO_2438086417653360070360127
2438086417653360070360127811398682968007765482850399388254539415302739240995629364606260423787139512861684746394716053058803644455421109812671103635792494
4959065160154075035574067710702906179123694553428529964366421128101776825591358168511048958238148622789575686322981313462679062576262801024201746966126639
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.374708, 1.580935, 2.146666 ], [ 1.682806, 1.152486, 1.588514 ], [ 2.495622, 0.523416, 2.667348 ], [ 1.461748, 0.133879, 0.524706 ], [ 2.460783, 2.334349, 1.068776 ], [ 1.899207, 2.98998, -0.199994 ], [ 1.978555, ...
[ false, false, false ]
C26H31N3O5S3
C26H31N3O5S3
A31B26C5D3E3
[ "C", "H", "N", "O", "S" ]
[ 0.38235294117647056, 0.45588235294117646, 0.04411764705882353, 0.07352941176470588, 0.04411764705882353 ]
[ 6, 7, 6, 6, 6, 6, 8, 8, 6, 8, 6, 6, 16, 6, 6, 6, 6, 6, 6, 6, 16, 6, 6, 7, 6, 6, 6, 6, 16, 6, 6, 8, 6, 6, 6, 8, 7, 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, ...
68
5
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0029_31" ]
null
data/MD/1343/MD_1194689903306296456721343.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C26H31N3O5S3", "data_id": "orbnet_denali", "homo_energy": [-7.453198632074187], "homo_lumo_gap": [7.2845424614951595], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [148.000021014711, 148.000021014711, 296.000042029421], "lowdin_charges": [-0.001209, -...
PO_1001697112850806171118077
10016971128508061711180778588537653883214179222851879794156338578739741257508320618289732520660567718445550799417790899385303264021396503622915778227016017
2025-06-17T14:55:45
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-52,627.626306
[ [ 0.1362756254570993, -0.08034852249088872, -0.06429023369160505 ], [ -0.12470036388883084, -0.1984436704398802, -0.07076005532879515 ], [ 0.4862977171436691, -0.1385733691029703, -0.0943539909498533 ], [ -0.4197243436732467, -0.07769879479578334, -0.05610...
null
null
null
null
null
null
null
1.730153
0.43729
null
CO_4000926640211022411178914
400092664021102241117891457551442250208078831704131899853861932990967902374197786249243328833736783363844476543104059070168818853290556055011367138863337
8851874426919211987308050336493749243619031992000624973594233175762399024209811646686599724593815780831623852225008422000861044263414947312132970246324614
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.559757, -0.827708, 5.758992 ], [ 1.441497, -1.450422, 4.680445 ], [ 1.044998, -2.892476, 4.334413 ], [ -0.295468, -2.893333, 3.928658 ], [ 1.276991, -3.906235, 5.481704 ], [ 2.770195, -4.099686, 5.655579 ], [ 3.6...
[ false, false, false ]
C13H16KNO5S
C13H16KNO5S
A16B13C5DEF
[ "C", "H", "K", "N", "O", "S" ]
[ 0.35135135135135137, 0.43243243243243246, 0.02702702702702703, 0.02702702702702703, 0.13513513513513514, 0.02702702702702703 ]
[ 6, 6, 6, 8, 6, 6, 8, 7, 6, 6, 8, 8, 6, 6, 6, 6, 6, 8, 16, 6, 19, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
37
6
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0029_264" ]
null
data/MD/6169/MD_6715797066473504107656169.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C13H16K1N1O5S1", "data_id": "orbnet_denali", "homo_energy": [-8.208477862566525], "homo_lumo_gap": [7.914894218749627], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [87.999910684296, 87.999910684296, 175.999821368592], "lowdin_charges": [-0.073624, -0...
PO_1001677410879897943466732
10016774108798979434667320953310199261369877619011676814984490346375328610861174506532859506460773305684213276590386413948766766627077228248488193907284268
2025-06-17T14:55:47
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-153,469.299291
[ [ 0.14197858980776903, -0.05563050048323267, -0.09325350729204993 ], [ -0.047268655309515434, -0.3790657379778771, 0.029389819646960393 ], [ -0.18075957014539684, 0.16597994246638503, -0.3036750226634499 ], [ 1.157091588937865, 1.6399211961886833, 2.000523...
null
null
null
null
null
null
null
4.267583
0.718684
null
CO_5026722985643570836568659
5026722985643570836568659635511770590120090963209685956884055591527719545747648746815206627569807227632315883083914608788449856716068171504964000041013355
10970397177357905872407274353351374505070502781075403011080181247431263820885374200415721682565038422911122696034078248645188735639713827428803548107059701
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -1.681382, -2.581848, 1.656256 ], [ 1.615438, 4.678235, -2.106709 ], [ 0.878738, 0.584772, 0.128156 ], [ -4.452013, -2.837642, 0.683198 ], [ -5.760136, -2.311018, 2.654212 ], [ -2.883519, 3.993083, 1.854515 ], [ -2...
[ false, false, false ]
C18H22BrCl2N5O5S2
BrC18Cl2H22N5O5S2
A22B18C5D5E2F2G
[ "Br", "C", "Cl", "H", "N", "O", "S" ]
[ 0.01818181818181818, 0.32727272727272727, 0.03636363636363636, 0.4, 0.09090909090909091, 0.09090909090909091, 0.03636363636363636 ]
[ 8, 8, 8, 8, 8, 17, 17, 35, 7, 16, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 6, 6, 6, 6, 6, 6, 16, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
55
7
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0036_263" ]
null
data/MD/3349/MD_5442388474577933674863349.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "Br1C18Cl2H22N5O5S2", "data_id": "spice", "homo_energy": [-8.909007784377836], "homo_lumo_gap": [8.960192401489671], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [153.000016868002, 153.000016868002, 306.000033736003], "lowdin_charges": [0.06161, 0.0486...
PO_1001886620094385117705645
10018866200943851177056452387284404140327925748398519614320963413775887727659671796245229309132361454647705011215754922078922407688556440005348628438094201
2025-06-17T14:54:04
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-48,206.153827
[ [ 0.9995400832220792, 1.3081170686971304, -0.5603256448360643 ], [ 5.011132837053704, 7.9257076261376485, -1.5096132558836357 ], [ -2.848064150535374, 0.8049286937541841, -1.2501209474394672 ], [ 1.5089908431835726, -0.552324062664383, -0.13696812643460676...
null
null
null
null
null
null
null
10.754641
3.142262
null
CO_1010640411489803638214849
10106404114898036382148490413915783323520783661803074559911324789005248112217173851048785938039273029337746894379932777735822967962163911286617789717224969
7453508399671304648730761855956316370006764872517778843058576641500157949966102703782433064867351404784360670687390365241373162840306625289380966435706062
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.30527, -0.36724, -0.12801 ], [ 0.2194, 0.19297, 1.20286 ], [ -1.33245, 0.41635, 0.19569 ], [ -2.17071, 1.23655, 0.53703 ], [ -1.45992, -0.33608, -0.76839 ], [ 1.10705, -0.36245, -1.34853 ], [ 2.33136, -0.7801...
[ false, false, false ]
H5BN2O2S3Si
BH5N2O2S3Si
A5B3C2D2EF
[ "B", "H", "N", "O", "S", "Si" ]
[ 0.07142857142857142, 0.35714285714285715, 0.14285714285714285, 0.14285714285714285, 0.21428571428571427, 0.07142857142857142 ]
[ 5, 16, 7, 8, 8, 1, 1, 7, 14, 16, 16, 1, 1, 1 ]
14
6
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0011_283" ]
null
data/MD/1264/MD_1221202974041149767871264.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "B1H5N2O2S3Si1", "data_id": "orbnet_denali", "homo_energy": [-7.027204383862719], "homo_lumo_gap": [5.5142785322939245], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [50.999956025334, 50.999956025334, 101.999912050668], "lowdin_charges": [-0.456625, 0....
PO_1001833545085253273918188
10018335450852532739181887332679319701007968106442400481385473390641675087305306521035038350236497225159239822866198038352813826242732521412221103192877686
2025-06-17T14:54:07
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-86,918.927163
[ [ 0.5115434324038076, 0.34870049314027735, 0.3394671981955778 ], [ -1.9087441415505542, 0.5869600644400483, -0.7574268907924805 ], [ -0.8126955856116644, 1.6096355012888728, -1.9144897862169086 ], [ 0.5636574862511249, -1.4904017659303639, -1.8233955429440...
null
null
null
null
null
null
null
5.369514
1.640135
null
CO_7940494705577402902059316
7940494705577402902059316022391502782383205471259976930909570488839012581143587198911394813102141663468316877952447208055941527263747333210979555595734353
13374889479358574719803248126233225329888731256958468727173783473350805777544418828722091521924224591236273493617843500913289093723391847129582499222913033
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -1.551495, 2.945053, 5.906537 ], [ -0.804299, -0.328965, 1.613738 ], [ -2.72208, 2.888835, 4.83502 ], [ -0.274841, 2.235461, 5.473658 ], [ -3.759443, 0.965929, 3.39509 ], [ -2.737484, 1.802739, 3.901729 ], [ -1.195...
[ false, false, false ]
C19H30BN7O6S4
BC19H30N7O6S4
A30B19C7D6E4F
[ "B", "C", "H", "N", "O", "S" ]
[ 0.014925373134328358, 0.2835820895522388, 0.44776119402985076, 0.1044776119402985, 0.08955223880597014, 0.05970149253731343 ]
[ 6, 6, 5, 6, 6, 8, 6, 8, 6, 7, 6, 6, 6, 6, 7, 6, 16, 7, 6, 6, 6, 6, 16, 8, 8, 7, 6, 7, 7, 6, 16, 7, 8, 8, 16, 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,...
67
6
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0020_98" ]
null
data/MD/6199/MD_2321585631478811736446199.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "B1C19H30N7O6S4", "data_id": "orbnet_denali", "homo_energy": [-8.56970901204], "homo_lumo_gap": [8.244043144100374], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [155.000010135613, 155.000010135613, 310.000020271225], "lowdin_charges": [-0.149227, -0.2...
PO_1001836900342039953775770
1001836900342039953775770595723005250151153261958613212433232373795488740318329306837041033658164309278516803784782523872889933742426497531852252535746429
2025-06-17T14:55:50
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-60,779.775674
[ [ -2.0986469666011747, 6.800351217326742, -8.608569640013176 ], [ -12.410054861615055, -3.519938040004671, -5.1191307993308754 ], [ -0.26352019895936585, -1.7072059939573028, 1.2077181566504558 ], [ -0.6068962970068935, 0.09905458494672831, -0.341530765747...
null
null
null
null
null
null
null
18.083745
8.27312
null
CO_7378011319976868009421092
7378011319976868009421092948817068231505475369870224803643197860471011499643473506664358433930504600388376081589905677697934910909776151038106945948377179
9241229304203019146980283071052708794763342992428533796945187364223745663302216788864148020006987347623567850051942417998068913782646860957587344593382213
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -5.450814, -2.349647, 0.734535 ], [ -4.239281, -2.247132, -0.382679 ], [ -4.525966, -1.509783, -1.246768 ], [ -4.060688, -3.254863, -0.797605 ], [ -3.216534, -1.840771, 0.102997 ], [ -2.403364, -1.17525, -0.50047 ], [ ...
[ false, false, false ]
C10H12Cl3N3O4
C10Cl3H12N3O4
A12B10C4D3E3
[ "C", "Cl", "H", "N", "O" ]
[ 0.3125, 0.09375, 0.375, 0.09375, 0.125 ]
[ 6, 6, 1, 1, 8, 6, 8, 7, 6, 7, 6, 6, 6, 8, 7, 6, 8, 1, 6, 1, 1, 1, 1, 1, 6, 17, 17, 17, 1, 1, 1, 1 ]
32
5
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0044_264" ]
null
data/MD/0806/MD_5001295844262707115110806.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C10Cl3H12N3O4", "data_id": "geom_orca6", "homo_energy": [-9.021390808658472], "homo_lumo_gap": [8.808761038264066], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [88.000010334571, 88.000010334571, 176.000020669142], "lowdin_charges": [0.010416, -0.3074...
PO_1001808148428305113810541
10018081484283051138105416141499123996413920888840440739081375119112221982203781814856636498429353136602177424244888370660453745984821384871895650812922742
2025-06-17T14:57:13
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-46,003.178249
[ [ -0.021765932558058646, 0.22899249205699293, 0.25149237177863404 ], [ -0.030233707189982275, -0.36360919020768623, -0.18917453431441852 ], [ 0.10444449175295122, 0.5423878794846235, 0.18826076418222068 ], [ -0.22110090168681817, -0.49207174679105786, -0.2...
null
null
null
null
null
null
null
1.55072
0.2665
null
CO_2398895728376573594660244
2398895728376573594660244519964997345167218672422120100172548188531690063861525296861673270248460548149454207283026563233233039763725057350386210661343391
1397135697413133414744588529759582526048344318825617977536018010071840471198417438841838220757423153606481966141799539900947665885669834022497038261269617
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 8.74087, 3.330819, -2.387766 ], [ 8.437085, 3.549002, -0.905471 ], [ 7.85171, 2.291495, -0.255229 ], [ 7.557162, 2.510748, 1.230756 ], [ 7.038837, 1.220935, 1.875992 ], [ 6.499229, 1.404492, 3.299105 ], [ 7.436016,...
[ false, false, false ]
C27H36FN3O5
C27FH36N3O5
A36B27C5D3E
[ "C", "F", "H", "N", "O" ]
[ 0.375, 0.013888888888888888, 0.5, 0.041666666666666664, 0.06944444444444445 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 6, 6, 6, 6, 8, 7, 6, 6, 6, 6, 6, 8, 6, 6, 6, 6, 6, 6, 6, 9, 6, 6, 6, 8, 7, 8, 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, 1, 1...
72
5
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0061_19" ]
null
data/MD/8403/MD_7064753791939847222378403.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C27F1H36N3O5", "data_id": "orbnet_denali", "homo_energy": [-6.533399361678526], "homo_lumo_gap": [5.570007450871829], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [133.999971006017, 133.999971006017, 267.999942012034], "lowdin_charges": [-0.118924, -0...
PO_1001887285260609641808132
10018872852606096418081327325861182088883512541022009158349578000066647110219847696301723399842493100153675428013550413012832928390684044393437945099741721
2025-06-17T14:57:18
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-107,385.800281
[ [ 0.36987126669383075, 0.20925567426632466, 0.08856869986977169 ], [ -1.3400463671273541, -0.08517823729822795, 1.0751969077336996 ], [ 0.4596958991302203, 0.24461096791645173, 0.3925778631251756 ], [ 0.27144613927035705, 0.7813918880496634, 0.515077105432...
null
null
null
null
null
null
null
2.370439
0.659128
null
CO_1330551217994873368648288
13305512179948733686482885504027778731765387976767007952210178132572891289339423617768247627096327582130628097699042440677962985036878634803181660225367377
10618398896186806438760528738557708035781851376545975557285604099715424378312788070869761566480396628394283552439686024028106726595209172144841278473004045
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 4.96999, -0.360173, -1.867577 ], [ -0.487121, 3.947686, 5.284616 ], [ 1.020729, -4.069479, -3.065356 ], [ -3.157655, -1.316931, 2.039478 ], [ -2.439478, 2.433438, 3.561791 ], [ -2.044272, 4.520094, 6.819318 ], [ -1...
[ false, false, false ]
C20H25BrN4O5
BrC20H25N4O5
A25B20C5D4E
[ "Br", "C", "H", "N", "O" ]
[ 0.01818181818181818, 0.36363636363636365, 0.45454545454545453, 0.07272727272727272, 0.09090909090909091 ]
[ 8, 8, 8, 35, 7, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 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 ]
55
5
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0076_20" ]
null
data/MD/9751/MD_5376469489411368153289751.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "Br1C20H25N4O5", "data_id": "spice", "homo_energy": [-8.414658534473155], "homo_lumo_gap": [8.978151916265752], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [123.999986111802, 123.999986111802, 247.999972223604], "lowdin_charges": [0.032399, 0.09505, 0...
PO_1001745774148538800992186
10017457741485388009921865217570369169815324875182462625438870955249673530140871095967307908716751936246384083419453954520585257365079106879457336794661544
2025-06-17T14:55:47
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-75,804.770187
[ [ -1.97625185398001, 1.3814366574153543, -1.2534123711097949 ], [ 1.6922543594638733, 0.23922471207699222, 1.286508127709899 ], [ -1.680256305659987, 0.625591509406577, -0.452682032023213 ], [ -0.45595499517145505, 1.058382868814387, 0.5519113491539148 ]...
null
null
null
null
null
null
null
4.311208
1.528301
null
CO_2440070708028588909691123
2440070708028588909691123407753869185101011947796354371500831517897544940201526576577432423014490034077497336810571553194184498436946485950598035970535353
9845366423083514794078570821813670362499867066161319210031387324174464994161675875143685176406710363428971802502089837222379714111394192765923070930116191
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 7.393836, 1.160685, -0.067035 ], [ 5.008231, 2.260234, 2.432849 ], [ 4.535036, 2.003491, 1.358498 ], [ 5.2735, 2.486604, 0.04623 ], [ 5.992688, 1.416867, -0.534889 ], [ 3.272217, 1.426723, 1.362369 ], [ 2.431361, ...
[ false, false, false ]
C23H27Cl2N5O4S
C23Cl2H27N5O4S
A27B23C5D4E2F
[ "C", "Cl", "H", "N", "O", "S" ]
[ 0.3709677419354839, 0.03225806451612903, 0.43548387096774194, 0.08064516129032258, 0.06451612903225806, 0.016129032258064516 ]
[ 6, 8, 6, 6, 8, 7, 6, 6, 7, 6, 6, 6, 6, 6, 6, 6, 17, 6, 6, 17, 7, 6, 6, 6, 6, 7, 6, 16, 6, 8, 8, 6, 7, 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 ]
62
6
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0038_91" ]
null
data/MD/3892/MD_1464244096038524187403892.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C23Cl2H27N5O4S1", "data_id": "orbnet_denali", "homo_energy": [-8.337024450145636], "homo_lumo_gap": [8.310792674018145], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [141.000052364329, 141.000052364329, 282.000104728657], "lowdin_charges": [-0.025136,...
PO_1001715414643566266276218
10017154146435662662762183808163362721618482610076649791991615417988108695672148471889815275591529792626014049735423110903808208546175541388945687875259548
2025-06-17T14:55:52
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-109,418.310534
[ [ -0.1466147005325126, 0.07269414211620231, -0.20874510456218331 ], [ 0.6359464739007212, -0.17410570893008992, 0.09887152238788621 ], [ 0.37470756352575757, 0.07787049307779846, -0.39835940039435963 ], [ -0.12780281146260078, -0.2980462089335247, 0.430391...
null
null
null
null
null
null
null
2.338727
0.50182
null
CO_3556136133643729584446139
3556136133643729584446139250910014341081926300134992963079333433089566282595939000668733311904650691482615896895915705355314387284097570630474629707098542
3772630452729529035689363663198872130780208737316032918396451191041457170058862200959262135604056154357193379995582304806365471101781672396540290249100073
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -3.976305, -3.804049, -3.944725 ], [ -1.530447, -0.980871, 0.162822 ], [ -1.107541, -1.708208, 4.565998 ], [ 4.709296, 5.70419, 0.47077 ], [ 2.382855, -2.385026, 0.472117 ], [ 4.282799, 3.892994, 5.559855 ], [ -1.0...
[ false, false, false ]
C20H20Cl6N2O5
C20Cl6H20N2O5
A20B20C6D5E2
[ "C", "Cl", "H", "N", "O" ]
[ 0.37735849056603776, 0.11320754716981132, 0.37735849056603776, 0.03773584905660377, 0.09433962264150944 ]
[ 8, 8, 17, 17, 17, 17, 17, 17, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 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 ]
53
5
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0052_173" ]
null
data/MD/6791/MD_1159857234706923618346791.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C20Cl6H20N2O5", "data_id": "spice", "homo_energy": [-8.750855208804213], "homo_lumo_gap": [8.907184621514203], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [148.000025156955, 148.000025156955, 296.00005031391], "lowdin_charges": [0.038996, 0.062405, 0...
PO_1001726175244888780926022
10017261752448887809260229927760950081936687106857755171184266818113375990292169900608323268063904143654528617191991075261843954039426111790957411620344992
2025-06-17T14:57:13
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-80,085.663366
[ [ -1.0876999262364144, 0.2723050420569693, -0.2044652459182426 ], [ 0.35091436739472387, 0.34585818980391814, 0.4871259723782955 ], [ -0.5365255581480404, 0.13185379048592177, -1.0407618119741564 ], [ 1.1438733923260556, -0.616975639221433, 0.0654704215533...
null
null
null
null
null
null
null
2.497118
1.787129
null
CO_3009157009348676803317096
3009157009348676803317096943783074739610445049975707289585483199100575144595646486154439588586534843025742890292434635547407750592064936854512926426298368
5490701018086848228057222347369789229142481370767127722304833209997753721543156500926608970595942960752787292085746262516015575011960890777557960816932194
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.193655, 0.292684, 2.09248 ], [ 0.328013, -2.499182, 0.64789 ], [ 0.642164, 1.756294, -0.438547 ], [ -0.237129, -1.176106, -1.628318 ], [ 0.356785, 0.386041, 1.910226 ], [ 0.517274, -0.923215, -0.296228 ], [ -0.07...
[ false, false, false ]
C4H49ClO20S2
C4ClH49O20S2
A49B20C4D2E
[ "C", "Cl", "H", "O", "S" ]
[ 0.05263157894736842, 0.013157894736842105, 0.6447368421052632, 0.2631578947368421, 0.02631578947368421 ]
[ 17, 16, 16, 6, 6, 6, 6, 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, 1, 1, 8, 1, 1, 8, 1, ...
76
5
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0061_246" ]
null
data/MD/9145/MD_5728455455436508617689145.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C4Cl1H49O20S2", "data_id": "spice", "homo_energy": [-8.7880259621135], "homo_lumo_gap": [7.971412267522239], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [141.000019784353, 141.000019784353, 282.000039568705], "lowdin_charges": [0.593216, 0.853121, 0....
PO_1001764749934032894975829
10017647499340328949758296799217102426493044452853193968565268052804615405041271049225790205899050560887864377095948696745959177126383638414580023304043440
2025-06-17T14:57:16
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-61,416.735914
[ [ -0.2073858136407135, 0.041120941500580106, 0.25485650625182743 ], [ 0.16333155174502403, -0.06451978179909697, -0.2288263987802907 ], [ -0.06868635762923733, 0.2048478260973958, 0.2449973019065025 ], [ 0.08710435366523607, -0.05703823099190167, -0.141934...
null
null
null
null
null
null
null
1.380772
0.276315
null
CO_5837236736220309482917906
5837236736220309482917906812627880046634533323123216311081234657651144753190343132088434455986463596220654270872774478104402553832657723084364883856564807
12329122317925849806270108714345798364038682078036123631029289820259134109347409855794254532491783996082198040793519267317550842739791556787352968185524016
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 6.677262, -0.405866, -3.294309 ], [ 6.631848, 0.739556, -2.321735 ], [ 5.824869, 0.907748, -1.278424 ], [ 4.747273, -0.041325, -0.831846 ], [ 5.946454, 2.189658, -0.417437 ], [ 5.05349, 2.335035, 0.447877 ], [ 6.90...
[ false, false, false ]
C29H34N2O3S2
C29H34N2O3S2
A34B29C3D2E2
[ "C", "H", "N", "O", "S" ]
[ 0.4142857142857143, 0.4857142857142857, 0.02857142857142857, 0.04285714285714286, 0.02857142857142857 ]
[ 6, 6, 6, 6, 6, 8, 8, 6, 6, 6, 8, 6, 6, 6, 6, 6, 6, 7, 6, 6, 6, 6, 6, 6, 6, 16, 6, 6, 6, 6, 6, 6, 7, 6, 6, 16, 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, ...
70
5
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0069_211" ]
null
data/MD/1661/MD_9874357626032201925921661.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C29H34N2O3S2", "data_id": "orbnet_denali", "homo_energy": [-6.958794959397459], "homo_lumo_gap": [5.628865678842534], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [138.999995774713, 138.999995774713, 277.999991549425], "lowdin_charges": [-0.104651, -0...
PO_1001908177808439711543549
10019081778084397115435492500733369560526994389089566677629535087473515365556920785745920733905905639036514146105489902151606505810538617161959316081447168
2025-06-17T14:54:07
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-39,345.890573
[ [ 0.07823795516922703, 0.0713582996573258, 0.74887457828226 ], [ 0.27437256910847635, -0.2834348856801001, 0.386787429838385 ], [ -1.0120395021800976, 0.23297775367857226, 0.8539847801157646 ], [ 0.3414899366266489, -1.4233261017086016, -0.5027082471025225...
null
null
null
null
null
null
null
4.464368
1.478333
null
CO_1961054750544143294299918
1961054750544143294299918778647654933949726879496600587279178903971059024247598022943712613611424739358680586345682693809243187567755653226005592910958898
6355877394350321490679946673630174378071117237699442533236754023528630264286766683163471980155376969787368380819645001892938411154990996590723229042476212
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -1.22632, 0.17034, -1.60091 ], [ -1.46336, 0.05135, -0.14192 ], [ -2.70316, -0.89313, 0.10265 ], [ -1.89269, 1.4092, 0.64299 ], [ -0.32972, -0.73909, 0.69192 ], [ 1.0369, -0.94137, 0.24405 ], [ 1.0918, -1.51013...
[ false, false, false ]
C4H10NO8PSi
C4H10NO8PSi
A10B8C4DEF
[ "C", "H", "N", "O", "P", "Si" ]
[ 0.16, 0.4, 0.04, 0.32, 0.04, 0.04 ]
[ 8, 15, 8, 8, 8, 6, 8, 6, 8, 1, 1, 1, 1, 1, 1, 1, 7, 14, 6, 6, 8, 8, 1, 1, 1 ]
25
6
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0021_107" ]
null
data/MD/9370/MD_1360053517602825589059370.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C4H10N1O8P1Si1", "data_id": "orbnet_denali", "homo_energy": [-9.021717345290766], "homo_lumo_gap": [8.38184160292777], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [67.000014573018, 67.000014573018, 134.000029146036], "lowdin_charges": [-0.272167, 0.3...
PO_1001956814615062470718014
10019568146150624707180149460185515659437711539113229462316039151175349844758793098609119180014115558271288919549008021509229779543450229790881686867496725
2025-06-17T14:57:19
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-65,490.340156
[ [ 0.04241266382589299, -0.21663566649101626, -0.1583571352408922 ], [ -0.09983620036650363, 0.05309102169996928, -0.2700695705343449 ], [ -0.09341250432349368, 0.09258579175088004, 0.4402795436616599 ], [ 0.30823081211939823, 0.07497944162183745, -0.079328...
null
null
null
null
null
null
null
0.814316
0.268994
null
CO_3079104675930337954746746
3079104675930337954746746398173837993764719167689972876824991741151967558204469119573484175363629919740927398434088333602523259350890837983051912574137257
402220663794412834988465958600678943269978732377244975705675293550593662635664162254722924728051276418012101836802129583248225620826329286433099315033233
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -1.42162, -4.44579, -1.71745 ], [ -4.308845, -0.261818, 2.469376 ], [ -3.069226, 0.557962, 2.548111 ], [ -1.085236, 1.267498, 2.071617 ], [ -1.864369, -0.818162, 0.898974 ], [ -2.957636, -1.253011, 0.140093 ], [ -4...
[ false, false, false ]
C28H26Cl2N6O
C28Cl2H26N6O
A28B26C6D2E
[ "C", "Cl", "H", "N", "O" ]
[ 0.4444444444444444, 0.031746031746031744, 0.4126984126984127, 0.09523809523809523, 0.015873015873015872 ]
[ 17, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 17, 7, 6, 6, 7, 7, 6, 7, 6, 6, 7, 6, 6, 8, 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, 1, 1, 1, 1 ]
63
5
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0077_341" ]
null
data/MD/2175/MD_1259426823158374097462175.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C28Cl2H26N6O1", "data_id": "orbnet_denali", "homo_energy": [-8.351119948106259], "homo_lumo_gap": [8.257322300480265], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [138.999992173666, 138.999992173666, 277.999984347333], "lowdin_charges": [0.697165, -0...
PO_1002075527287931549857133
10020755272879315498571336522748986681022286371850047113779960542423095316111203771149207157489506701557159727748229931209383184251921059692454465895201392
2025-06-17T14:57:19
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-72,223.498647
[ [ -0.05592324631117878, -0.1673696752515724, 0.10962855602461095 ], [ -0.010343034574579276, 0.201272655460863, 0.19398810259269134 ], [ 0.10525392651102247, -0.13189878479462594, -0.041190309869085166 ], [ 0.17384546184854496, 0.05081127577757991, -0.2685...
null
null
null
null
null
null
null
1.087261
0.253817
null
CO_4983397077822340313294458
4983397077822340313294458176951520046277012807776278627405997523632117686633463215037049439939058343840466316513620021565844038173190940581668495455171653
7355955730160608731872020870470556405687771794963706683318017285903850139497942732876506006032853169244845122478826387192565141925029616613147134947066536
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -3.803665, -1.522142, 2.726647 ], [ -7.388586, 2.521314, 1.716671 ], [ -8.297438, 2.165559, 0.693711 ], [ -6.365533, 1.598304, 1.99422 ], [ -4.194774, 0.842331, 1.421461 ], [ -2.587459, -1.548694, 1.848204 ], [ -2....
[ false, false, false ]
C28H29ClN2O8S
C28ClH29N2O8S
A29B28C8D2EF
[ "C", "Cl", "H", "N", "O", "S" ]
[ 0.4057971014492754, 0.014492753623188406, 0.42028985507246375, 0.028985507246376812, 0.11594202898550725, 0.014492753623188406 ]
[ 6, 8, 6, 6, 8, 6, 8, 6, 6, 6, 7, 6, 6, 6, 6, 8, 8, 6, 6, 6, 7, 6, 8, 6, 6, 6, 6, 6, 6, 16, 8, 8, 6, 6, 6, 6, 6, 6, 6, 17, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, ...
69
6
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0079_128" ]
null
data/MD/0975/MD_9277220369512478369240975.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C28Cl1H29N2O8S1", "data_id": "orbnet_denali", "homo_energy": [-7.803980609314307], "homo_lumo_gap": [7.762782570873414], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [154.000019186994, 154.000019186994, 308.000038373987], "lowdin_charges": [-0.016563,...
PO_1002248726643255583935493
10022487266432555839354930397598543975507001541756917532866164499634149866300381401014664891259784038263153892999277679161471013265422016799510866781825133
2025-06-17T14:54:01
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-31,949.777418
[ [ 0.0825174538586981, 0.01720448667473047, -0.06269620103386725 ], [ -0.411003058250567, 0.2474466378061563, -0.2218937785392863 ], [ 0.17734483635818638, 0.0786400243118075, 0.47896349055868803 ], [ -0.031399034074386746, -0.18595114203885174, -0.25528433...
null
null
null
null
null
null
null
0.754632
0.220936
null
CO_3134175092691317691507028
3134175092691317691507028842189151218254093967818856274199193463909955485164673365717945084167603654137855791090175435688498913671728262809880806362731743
5603624972861261983183577726695788163877017240146027751169676104532589924739168529444147073157757317131456848715616633766520456081680330153334557247779586
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.050163, 1.193774, -0.869189 ], [ 0.86209, 0.880734, -0.037594 ], [ 1.06718, 1.607468, 1.073032 ], [ 0.492999, 2.390297, 1.076338 ], [ 1.783987, -0.285836, -0.120966 ], [ 1.341787, -1.538379, -0.325008 ], [ -0.039...
[ false, false, false ]
C22H17FO3
C22FH17O3
A22B17C3D
[ "C", "F", "H", "O" ]
[ 0.5116279069767442, 0.023255813953488372, 0.3953488372093023, 0.06976744186046512 ]
[ 8, 6, 8, 1, 6, 6, 6, 6, 6, 6, 6, 6, 1, 8, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 1, 1, 9, 1, 1 ]
43
4
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0000_212" ]
null
data/MD/1413/MD_5555492704469349539721413.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C22F1H17O3", "data_id": "geom_orca6", "homo_energy": [-8.295391029528355], "homo_lumo_gap": [8.331691018484861], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [91.000003664673, 91.000003664673, 182.000007329346], "lowdin_charges": [0.119881, -0.51789, ...
PO_1002286586895085545218359
1002286586895085545218359334232224330850265978346137868883159743140930294789324622607790449402989144010386724265287609507861994916473850662965436319257787
2025-06-17T14:54:07
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-24,733.754084
[ [ -0.08886211418458996, -1.6006099514952186, -0.09999062083397633 ], [ -0.9603257177030129, 0.1528752857787115, 0.3055108418806472 ], [ -0.00016347075128063797, -0.6907315956009865, -0.9327447721100942 ], [ 0.7431445659243007, -1.5456450582484051, -0.15986...
null
null
null
null
null
null
null
4.018364
0.985678
null
CO_1041785440381486060208883
10417854403814860602088836630375514156478103111174514231131165088830459696981614449670106033988899204843031748067373905322572794426282487328221093956379393
3379930519111055977792508078658172188304604868446990100608236584604158972327986104236815256948874412117213800208828541783526888951322071508684862271918615
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -1.52433, 0.45052, 0.61978 ], [ -0.54651, 0.01419, -0.35187 ], [ -0.68497, 0.71998, -1.57887 ], [ 0.88654, 0.21997, 0.07825 ], [ 1.28438, -0.61269, 1.16888 ], [ 1.1371, -2.00719, 0.81016 ], [ -1.51008, 1.43309,...
[ false, false, false ]
C5H12N2O8
C5H12N2O8
A12B8C5D2
[ "C", "H", "N", "O" ]
[ 0.18518518518518517, 0.4444444444444444, 0.07407407407407407, 0.2962962962962963 ]
[ 7, 6, 8, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 8, 6, 8, 6, 6, 8, 7, 8, 8, 1, 1, 1, 1, 1 ]
27
4
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0021_183" ]
null
data/MD/9449/MD_1096901938424874159319449.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C5H12N2O8", "data_id": "orbnet_denali", "homo_energy": [-9.179135213441729], "homo_lumo_gap": [8.673547661108985], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [59.999971761847, 59.999971761847, 119.999943523694], "lowdin_charges": [0.087356, -0.44978...
PO_1002195489531361797602582
10021954895313617976025829250570085364251748701202817036020817946217284898957344452911061141532745748341536446467494624608660059954642725377267969763508429
2025-06-17T14:55:50
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-64,268.44712
[ [ -0.10734716459607467, -0.011842502050937691, 0.031369517807876814 ], [ 0.20508313347640184, -0.08343909156716078, 0.25634841468432357 ], [ -0.46054384901654244, 0.03989817616723557, -0.14445559077951747 ], [ 0.3578884338218032, 0.038256629519506154, 0.20...
null
null
null
null
null
null
null
0.811006
0.252709
null
CO_6739723736066860109517233
6739723736066860109517233040981420838088371068197368767613595408149249610974691133647358397813397894363747516690058007853999682774855721928551475608816827
1740396223771203656930638374498686746148971016497842896293706964811341593948773597466505050249706969157639449321634773975423068380515279362953992292806745
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -1.178316, -1.113595, 2.222021 ], [ -0.674859, -0.140968, 1.738326 ], [ -1.266455, 0.724463, 0.837518 ], [ -0.405229, 1.71328, 0.383032 ], [ -0.711808, 2.63741, -0.314671 ], [ 0.997807, 1.347081, 0.849241 ], [ 0.72...
[ false, false, false ]
C20H13ClN2O3S2
C20ClH13N2O3S2
A20B13C3D2E2F
[ "C", "Cl", "H", "N", "O", "S" ]
[ 0.4878048780487805, 0.024390243902439025, 0.3170731707317073, 0.04878048780487805, 0.07317073170731707, 0.04878048780487805 ]
[ 8, 6, 7, 6, 8, 6, 6, 1, 16, 6, 6, 16, 6, 8, 7, 1, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 1, 1, 17, 1, 1 ]
41
6
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0044_296" ]
null
data/MD/1746/MD_2290380561555927995401746.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C20Cl1H13N2O3S2", "data_id": "geom_orca6", "homo_energy": [-8.384807644004425], "homo_lumo_gap": [8.64734309636752], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [109.999989621678, 109.999989621678, 219.999979243357], "lowdin_charges": [0.124694, -0.4...
PO_1002122405836218732434732
10021224058362187324347321011606806197119302968435084912048822372336099190473764194392272945434816343014211713679160254014280777095758704893824277912355148
2025-06-17T14:57:14
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-56,040.411016
[ [ 0.5518505682706139, 0.04871387250509339, -0.21131703066978078 ], [ -0.5749100743484006, -1.0326352741794453, -0.04986356708110235 ], [ 0.7029642368749397, -0.3466137342356786, 1.3684894036750448 ], [ -0.17041648414875044, 0.41421056110740273, 0.670989841...
null
null
null
null
null
null
null
2.760706
0.596937
null
CO_1841239440385359945861555
1841239440385359945861555073732675794299315377431049913283543396579068865830608279705333264450736653815910658817151969568353122809586880498035637060870515
1632561549717424820049256447760271913012501695602316560580637174672190830365852821851835219195388424713092087180653300202667263005159761162179108655789596
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -5.31414, 0.231124, -2.203467 ], [ 5.757165, -1.462795, 0.642704 ], [ -0.081951, -3.943035, -1.133429 ], [ -1.577429, -0.28244, -1.037251 ], [ 3.13236, 4.35203, 2.221459 ], [ 4.982116, 3.208735, 2.356523 ], [ 1.310...
[ false, false, false ]
C20H27ClN4O8
C20ClH27N4O8
A27B20C8D4E
[ "C", "Cl", "H", "N", "O" ]
[ 0.3333333333333333, 0.016666666666666666, 0.45, 0.06666666666666667, 0.13333333333333333 ]
[ 8, 8, 8, 8, 8, 8, 17, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 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 ]
60
5
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0062_60" ]
null
data/MD/5992/MD_8917576052507771938075992.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C20Cl1H27N4O8", "data_id": "spice", "homo_energy": [-9.297994547596167], "homo_lumo_gap": [8.829360057484513], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [127.999982328135, 127.999982328135, 255.999964656271], "lowdin_charges": [0.045828, 0.101143, ...
PO_1002392772188394818778023
10023927721883948187780239980436104604039295054818066906473507893632986663765450539779341862114325562680555877171360237243532148402975673747173396831559829
2025-06-17T14:55:53
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-52,062.722043
[ [ 1.0590577834449495, 1.0615220831661267, 2.2822667863843455 ], [ -1.1798177257547038, -0.8760809451886783, -1.3447757060597327 ], [ -2.624829798707039, 0.9110221369325258, -1.364539674701825 ], [ 0.29949317447938373, -0.86603163346132, -0.562225947325393 ...
null
null
null
null
null
null
null
3.095426
1.797685
null
CO_4669233311444323003014945
4669233311444323003014945378920135617742525901907111337471554162952103540752242460714006408150025652761230641733652106996501740606787721366635513054387875
737578239082597284817946541141726747801292385035538108644723896250365754269432371244136548747703096088885307553064859220150785017271205227043402295911653
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.743579, -0.251279, -1.590893 ], [ 1.935612, 0.402897, -0.404231 ], [ -0.54164, -0.736193, -1.007362 ], [ -0.509349, 0.541025, -0.272708 ], [ -1.001979, -1.942653, -0.315831 ], [ -1.787808, 0.942598, 0.399614 ], [ ...
[ false, false, false ]
C7H54N2O20
C7H54N2O20
A54B20C7D2
[ "C", "H", "N", "O" ]
[ 0.08433734939759036, 0.6506024096385542, 0.024096385542168676, 0.24096385542168675 ]
[ 6, 6, 7, 7, 6, 6, 6, 6, 6, 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, 1...
83
4
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0056_146" ]
null
data/MD/8515/MD_9239062983724212499718515.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C7H54N2O20", "data_id": "spice", "homo_energy": [-8.331990343731128], "homo_lumo_gap": [8.03367191874599], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [134.999946622316, 134.999946622316, 269.999893244631], "lowdin_charges": [-0.064254, -0.031528, -0...
PO_1000912446435448376625535
10009124464354483766255354972171221212605881536285544505778404456816191357378731088847747921712584209684736961865162060789774167118619264031479381294820967
2025-06-17T14:54:05
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-117,521.168345
[ [ -0.26428263394811635, 0.2512450830579959, -0.16650943549121575 ], [ 0.7976747370159313, -1.8932865653390212, 0.2612143820489616 ], [ -0.3146747684568418, 0.5486136519914022, 0.24430696065581278 ], [ 0.10083255433844876, -0.12055224858077591, 0.0582660871...
null
null
null
null
null
null
null
2.071003
0.215985
null
CO_7198788487022967831574930
719878848702296783157493043663573826531234384912070532798607176660472900656831076989095752267191048939248053013001618269451368708415463662542723563235929
7021191428870987016802491031094120356356230212363680342477419448373883739696560133879647486465747874411568418918433070984529801413296946897135781205027239
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.465958, -4.211461, 0.915675 ], [ 0.417789, -3.4299, 1.860544 ], [ 1.810507, -3.515341, 1.583909 ], [ 2.328055, -2.857659, 0.386718 ], [ 3.791342, -3.179446, 0.099559 ], [ 4.082398, -4.588921, -0.472024 ], [ 5.61...
[ false, false, false ]
C27H27BrClN3O
BrC27ClH27N3O
A27B27C3DEF
[ "Br", "C", "Cl", "H", "N", "O" ]
[ 0.016666666666666666, 0.45, 0.016666666666666666, 0.45, 0.05, 0.016666666666666666 ]
[ 6, 6, 7, 6, 6, 6, 6, 7, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 6, 6, 6, 6, 6, 6, 6, 17, 35, 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 ]
60
6
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0014_233" ]
null
data/MD/8159/MD_8604160298752412735398159.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "Br1C27Cl1H27N3O1", "data_id": "orbnet_denali", "homo_energy": [-7.30048833370544], "homo_lumo_gap": [7.92126168307933], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [134.999926754269, 134.999926754269, 269.999853508538], "lowdin_charges": [-0.055479, ...
PO_1000976210066386815834639
10009762100663868158346395995792835162487396500569585078783139572225257681044313447646559327299787522501114699316913204397804629014609687450908502353008648
2025-06-17T14:55:45
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-75,252.329551
[ [ 0.05278454618011002, 0.021477968982351957, 0.08415704646787808 ], [ 0.5052653122327309, 0.3205913914962725, -0.24068371038655043 ], [ 0.2040065610797955, 0.5958803018403012, -0.4759634243204952 ], [ -0.3482627885052032, -0.24928795918453223, 0.2204197135...
null
null
null
null
null
null
null
1.363775
0.409751
null
CO_6183078160378084416354750
6183078160378084416354750445848701073916737839351524099242744310447263608331036460345099731261483910067610250098161809590681291941074428626537581515012632
12691537588175189723382034445966216778460714951962590980025491099752233471594774191645286003159945614380346199937825060483307295698330683601472211784206087
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.962729, 3.867193, 4.288874 ], [ -0.932167, 2.788292, 1.646618 ], [ 0.868411, 4.333893, 2.09847 ], [ -0.068361, 3.368815, 2.578348 ], [ 1.852814, 3.700261, 1.072095 ], [ 1.609332, 1.311475, 1.494324 ], [ -0.99314,...
[ false, false, false ]
C16H26N6O15P2
C16H26N6O15P2
A26B16C15D6E2
[ "C", "H", "N", "O", "P" ]
[ 0.24615384615384617, 0.4, 0.09230769230769231, 0.23076923076923078, 0.03076923076923077 ]
[ 7, 6, 6, 8, 6, 8, 15, 8, 8, 8, 15, 8, 8, 8, 6, 6, 8, 6, 7, 6, 7, 6, 6, 8, 7, 6, 7, 7, 6, 6, 8, 6, 8, 6, 8, 6, 8, 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, ...
65
5
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0030_306" ]
null
data/MD/2019/MD_1275425186874872126642019.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C16H26N6O15P2", "data_id": "orbnet_denali", "homo_energy": [-8.628186280606364], "homo_lumo_gap": [8.764433690430371], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [157.000178218082, 157.000178218082, 314.000356436163], "lowdin_charges": [0.030714, -0...
PO_1000923197832626447168683
10009231978326264471686837707492631593902877247556825780506290308971952806066130238607181387650756388357056846230945817152755274371170635177133802499148733
2025-06-17T14:55:50
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-36,630.955926
[ [ 0.2558918381506272, 2.14820668068784, 1.8515461421962018 ], [ 0.4924634286760861, -0.7125864369130446, 0.36603152952211754 ], [ 0.10143388399100485, -0.2586582425159608, -0.2296431868939559 ], [ 0.8717154173809649, -0.6833261494530851, -1.781857722745572...
null
null
null
null
null
null
null
3.83594
1.543426
null
CO_1079059743797456350477241
10790597437974563504772411651866333518563309517901021782138555081021653945567343802438385090855143942138912454197186575338427174748979577922154379362231247
4939238111095629398851501108645361466090144522366442609702205684623534959138591425554549038064695565898668298805446712936061807970477359074328105857519486
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 4.634131, 1.65234, -2.029744 ], [ 4.240336, 0.49564, -1.204464 ], [ 1.063409, -0.770625, -0.030691 ], [ 2.683387, -1.276105, -1.61581 ], [ 1.731947, -1.874853, -0.874227 ], [ 1.359172, -3.152916, -1.021946 ], [ 2.7...
[ false, false, false ]
C15H15BClNO3
BC15ClH15NO3
A15B15C3DEF
[ "B", "C", "Cl", "H", "N", "O" ]
[ 0.027777777777777776, 0.4166666666666667, 0.027777777777777776, 0.4166666666666667, 0.027777777777777776, 0.08333333333333333 ]
[ 7, 6, 6, 8, 5, 8, 6, 6, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 17, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
36
6
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0044_208" ]
null
data/MD/9350/MD_1215202912285156300299350.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "B1C15Cl1H15N1O3", "data_id": "orbnet_denali", "homo_energy": [-9.015975742839622], "homo_lumo_gap": [9.621810041286135], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [79.00000616717, 79.00000616717, 158.000012334339], "lowdin_charges": [-0.036409, -0....
PO_1000906271444461620888848
10009062714444616208888483974446184538443496073569719263933473065396500803668497496400503023866374705674951781459530768868502480672684595326888903682017346
2025-06-17T14:57:16
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-74,074.329573
[ [ -0.12345178467780685, 0.15260177180385726, 0.10333336372726011 ], [ 0.41967297302822326, 0.03238957735275068, -0.4348518416361255 ], [ 2.1922111146005183, -0.16304410238998823, 0.27698455300633723 ], [ -1.3797930024628742, 0.06321402124946839, 1.46400121...
null
null
null
null
null
null
null
2.215647
0.614309
null
CO_1076418616018299224727828
10764186160182992247278287754551594561654919151415462193125905138454881039308082261493650849242824100320914421278649252513320781951820678799484021550486115
8970777404322342020332237298518914064965223225095137045495818757184265386039326481808418198073941874409849295459704951940591000144571983339385788355823209
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -4.59859, -1.411808, -3.246117 ], [ -2.584766, -3.683455, -0.061222 ], [ -3.379761, 2.447881, -1.824222 ], [ 2.653574, 2.151851, -3.823552 ], [ -0.374829, 7.714163, 1.815774 ], [ -1.609529, 3.634338, 6.546333 ], [ ...
[ false, false, false ]
C27H28I4N2O5
C27H28I4N2O5
A28B27C5D4E2
[ "C", "H", "I", "N", "O" ]
[ 0.4090909090909091, 0.42424242424242425, 0.06060606060606061, 0.030303030303030304, 0.07575757575757576 ]
[ 8, 8, 53, 53, 53, 53, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 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, 1, 1, 1, 1, 1, 1,...
66
5
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0069_190" ]
null
data/MD/1704/MD_1023463674675950479301704.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C27H28I4N2O5", "data_id": "spice", "homo_energy": [-8.782774164610796], "homo_lumo_gap": [8.110652929808925], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [171.999942857858, 171.999942857858, 343.999885715717], "lowdin_charges": [0.030378, 0.064132, 0...
PO_1001062040977475319288867
10010620409774753192888674714812505831652366882604303124312114417206455720011157318712262168217916742530635634380561167643117639486017521683343982400080264
2025-06-17T14:54:03
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-46,996.073307
[ [ 0.10521859955093131, 0.10649139855555491, 0.14317708392544687 ], [ 0.05002750063098681, -0.1479746599408545, -0.132567734465406 ], [ -0.10078401190711538, 0.18832319057166855, -0.09220100042284197 ], [ 0.03213812344467822, 0.04682591131186639, 0.34012864...
null
null
null
null
null
null
null
1.432321
0.322629
null
CO_7573171370680855848778565
7573171370680855848778565278086691336340691737917633711619674872917330268603643839844982677116677832800190642053578500973966578372537166899627695262544658
8994225378110619128863991517720596299606920563004833325199478766973375481603672303147966756063533201718976477722721795645470015353466613752699924757395701
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.192702, -0.974474, 2.415206 ], [ 0.97461, -1.041586, 3.399366 ], [ 2.300234, -1.457652, 2.745239 ], [ 2.706621, -0.609094, 1.534435 ], [ 2.883354, 0.879026, 1.855489 ], [ 3.103555, 1.694862, 0.581167 ], [ 1.8819...
[ false, false, false ]
C29H31NO2S
C29H31NO2S
A31B29C2DE
[ "C", "H", "N", "O", "S" ]
[ 0.453125, 0.484375, 0.015625, 0.03125, 0.015625 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 6, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 16, 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, ...
64
5
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0007_293" ]
null
data/MD/3626/MD_4113591915777456956113626.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C29H31N1O2S1", "data_id": "orbnet_denali", "homo_energy": [-7.480165115624335], "homo_lumo_gap": [5.850910588801372], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [121.999984120954, 121.999984120954, 243.999968241908], "lowdin_charges": [-0.102474, -0...
PO_1001022582606992984570299
10010225826069929845702996213393021726753250535627999925682839489313034181491822358624217431068330413821298852120629582538437719623481239477682292100894322
2025-06-17T14:54:07
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-13,514.148628
[ [ 0.08626874507501577, 0.21242239942395771, 0.02698095291410683 ], [ 0.7312648342967895, 0.091280905376392, 0.019394861044516588 ], [ -0.12520841391168477, -0.01142613757370607, 0.09204210623553238 ], [ -0.5903922303080025, 0.5544084561538957, -0.199283444...
null
null
null
null
null
null
null
3.604941
0.617867
null
CO_7685889988915161504016710
7685889988915161504016710492543753571583392871440579547070228318706967132710737569910278352985595099530784158647700523061175065596322864406701608337658378
1946945753277957965948552856177080911237383006787242064408356342540099814132074996624867321062327743346592460461519346705541540169019540823452738717817806
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.630985, 0.571082, 0.194909 ], [ 1.763461, -0.754163, -0.528774 ], [ -2.548196, 1.073126, -0.748063 ], [ -1.146214, 0.568954, -0.420646 ], [ -1.172198, -0.736095, 0.349095 ], [ 0.947139, 0.477725, 1.04458 ], [ 1.2...
[ false, false, false ]
C5H11F3
C5F3H11
A11B5C3
[ "C", "F", "H" ]
[ 0.2631578947368421, 0.15789473684210525, 0.5789473684210527 ]
[ 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 9, 9, 9 ]
19
3
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0023_82" ]
null
data/MD/4251/MD_4800923032511624303214251.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C5F3H11", "data_id": "ani2x", "homo_energy": [-11.27729634423659], "homo_lumo_gap": [12.146672916329099], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [33.999962667689, 33.999962667689, 67.999925335378], "lowdin_charges": [-0.20536, -0.147361, -0.0939...
PO_1001114194689293265230100
10011141946892932652301000168233451342360141274523946827286743400880045425235200332980052151854757202993640566631236969032582883735968073193487967624364924
2025-06-17T14:55:45
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-52,521.543918
[ [ 0.4489145428557618, 0.007213487571452625, 0.2934528813686004 ], [ -0.40248627838870615, 0.13171644214472308, -0.20917535299752935 ], [ 0.20813266774313566, -0.7705635834279514, -0.12376530502085753 ], [ 0.19619133247925008, 0.21589775982826787, -0.697131...
null
null
null
null
null
null
null
2.119691
0.63534
null
CO_9446285668684279690279734
9446285668684279690279734641965559336082924634655584890855174383884084415549081009526866842951122201662785502694016262272368107496856496305829029407175825
3001807118970098801259316222138437212517296379484586978195799043887290816502548693270740941018677519644026278567655361212338557737466829185914447429400177
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -5.13757, 1.310883, -1.896818 ], [ 6.159966, -1.753982, 2.931351 ], [ 6.074464, -2.268652, -1.254382 ], [ 2.092962, 0.00007, 2.515246 ], [ -2.65571, 7.459535, -4.29081 ], [ -3.86308, 7.703671, -2.448334 ], [ -1.919...
[ false, false, false ]
C23H25F3N8O4
C23F3H25N8O4
A25B23C8D4E3
[ "C", "F", "H", "N", "O" ]
[ 0.36507936507936506, 0.047619047619047616, 0.3968253968253968, 0.12698412698412698, 0.06349206349206349 ]
[ 8, 8, 8, 8, 9, 9, 9, 7, 7, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 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 ]
63
5
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0029_94" ]
null
data/MD/9167/MD_8794576750247443849419167.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C23F3H25N8O4", "data_id": "spice", "homo_energy": [-9.060085399585123], "homo_lumo_gap": [8.803427606603291], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [139.000003450605, 139.000003450605, 278.00000690121], "lowdin_charges": [0.068494, 0.051393, 0....
PO_1001157722060684136097280
1001157722060684136097280081440075054376955761753391756141583822614030544247419612559616079415013234561285337084628675481564940027371743090739124455520395
2025-06-17T14:57:19
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-37,600.729025
[ [ 0.026060446491120135, 0.0016461232117004664, 0.011746085675143042 ], [ 0.2193406214861768, -0.07935587090777409, 0.1842902606938963 ], [ -0.07402828764686484, 0.013872850947938232, 0.07682143148708556 ], [ -0.9392585081925797, -0.29950875536571214, 0.151...
null
null
null
null
null
null
null
1.799488
0.443433
null
CO_7969269912958885554294016
7969269912958885554294016623678505817275270777665826961522733584578522327908421611498168019595037670084303541111806846756384615657818650925159416769178447
8787248371116941399123583777227035188891980964507976556214236140888576523579761897956727365426582136607226886858742594224725475068732150639649378771916226
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -6.143008, -0.092086, -1.547392 ], [ -5.121135, -0.394002, -0.730291 ], [ -3.840191, -0.044938, -1.110834 ], [ -2.789794, -0.357646, -0.256303 ], [ -3.022011, -1.029444, 0.936861 ], [ -4.319571, -1.356866, 1.292715 ], ...
[ false, false, false ]
C17H10F4N6
C17F4H10N6
A17B10C6D4
[ "C", "F", "H", "N" ]
[ 0.4594594594594595, 0.10810810810810811, 0.2702702702702703, 0.16216216216216217 ]
[ 9, 6, 6, 6, 6, 6, 6, 1, 1, 1, 7, 6, 6, 6, 7, 1, 6, 7, 7, 7, 7, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 9, 9, 9, 1 ]
37
4
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0078_0" ]
null
data/MD/2235/MD_5155908225955937952262235.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C17F4H10N6", "data_id": "geom_orca6", "homo_energy": [-9.5491828519871], "homo_lumo_gap": [9.685756798443398], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [94.999984829714, 94.999984829714, 189.999969659429], "lowdin_charges": [0.07252, -0.264019, 0....
PO_1001246029673967204542770
10012460296739672045427708437381878253175981357881627436233552978562762948774194362099302852650584231365835000720013826961162430100994620605299516732249003
2025-06-17T14:54:07
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-92,356.947679
[ [ -0.9557450913886597, -0.7788492210982405, -0.8091493655989037 ], [ 0.9628783605354513, 0.6510207500241615, 2.916216901374413 ], [ 4.888857435004726, -1.7989044979405364, -1.4577533813139467 ], [ -0.1393918541448495, 1.1706923657288273, 0.3936225538401858...
null
null
null
null
null
null
null
5.78605
2.098785
null
CO_8233135131736465278785040
8233135131736465278785040263354577719053490491718044979711081864837536978315665833574814574098245685892095503379567857633527255590953276052079849499178393
3691803234786843784685222454216708208220100205237837860550709602458805199735942610155212398824591332086516176073066948492987667905468467969850183282342132
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.03624, -0.08562, -0.75337 ], [ -1.19939, 0.67262, 0.16087 ], [ -1.10567, 0.04064, 1.69513 ], [ -1.68751, 2.14549, 0.35144 ], [ -1.81416, 3.86554, 1.52336 ], [ 0.29752, 0.81182, -0.46615 ], [ 0.62238, -0.3639...
[ false, false, false ]
H4ClFINO8P2S3
ClFH4INO8P2S3
A8B4C3D2EFGH
[ "Cl", "F", "H", "I", "N", "O", "P", "S" ]
[ 0.047619047619047616, 0.047619047619047616, 0.19047619047619047, 0.047619047619047616, 0.047619047619047616, 0.38095238095238093, 0.09523809523809523, 0.14285714285714285 ]
[ 8, 15, 8, 8, 53, 8, 7, 16, 16, 1, 1, 1, 8, 15, 8, 8, 17, 8, 16, 9, 1 ]
21
8
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0020_314" ]
null
data/MD/5851/MD_1210321648402176674985851.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "Cl1F1H4I1N1O8P2S3", "data_id": "orbnet_denali", "homo_energy": [-9.404663180811685], "homo_lumo_gap": [7.087042221730303], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [101.999997447861, 101.999997447861, 203.999994895721], "lowdin_charges": [-0.27112...
PO_1001204795272302614057127
10012047952723026140571273381797465884768253226879507695722080826876424615872904602646606699925420878628906209378705055167290487321965239425902262390140814
2025-06-17T14:55:47
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-64,512.679335
[ [ 0.47025963721675196, -0.8633091435412814, -0.2714525670287434 ], [ 0.07359279416067556, -0.34159221511809185, -0.2932856053843551 ], [ 0.2408849249350755, 0.5571920354896376, -0.05989338984503351 ], [ -0.6709557998834637, -0.7010176031031624, -0.61125256...
null
null
null
null
null
null
null
3.812593
1.037364
null
CO_6870344829057468881768676
6870344829057468881768676981748705253705887369943037045615664226043239196949922777316834004127321210413215880107507584945173042049391356639013075397569601
2645935618827045127849299657156033243181968409411178732846691299587450163215383445267263534591371834870545232667363227466635255113189228086072954810519173
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.32259, -1.480362, -1.672769 ], [ -0.252414, -1.865159, -0.379753 ], [ 0.858849, -2.088025, 0.660522 ], [ 1.801508, -3.069384, 0.267646 ], [ 1.640942, -0.789811, 0.940661 ], [ 2.337935, -0.340117, -0.192905 ], [ 3...
[ false, false, false ]
C6H16NO14P3
C6H16NO14P3
A16B14C6D3E
[ "C", "H", "N", "O", "P" ]
[ 0.15, 0.4, 0.025, 0.35, 0.075 ]
[ 7, 6, 6, 8, 6, 8, 15, 8, 8, 8, 6, 8, 6, 8, 15, 8, 8, 8, 6, 8, 15, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
40
5
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0037_235" ]
null
data/MD/1862/MD_1268889053294569106831862.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C6H16N1O14P3", "data_id": "orbnet_denali", "homo_energy": [-9.758628890216654], "homo_lumo_gap": [9.807935921692808], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [108.000090980197, 108.000090980197, 216.000181960394], "lowdin_charges": [0.086236, -0....
PO_1001277261203404018899163
10012772612034040188991633981429132944182722385379949613734124334848129680032893370446291035685342453661230879905043477311521674081769575203669986949919183
2025-06-17T14:55:51
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-15,586.175767
[ [ 1.6157245939413247, 2.4997500942292814, -1.370168951230354 ], [ 0.07174653626385893, 1.9862281977941674, 0.3202804422565763 ], [ 2.1809930821323276, -0.4135416114366227, 3.7264671105855895 ], [ 0.4596912197221152, 2.488451380537825, 1.9184257340761481 ...
null
null
null
null
null
null
null
4.337546
1.775271
null
CO_6810264528720579954911770
681026452872057995491177009625671773895102920193953603340704441496200766971284810222566892327840532559295512137699659957971934848140913625413282383687841
10530141750826800913226816913585722152151335319433342309346088527073210454877319620664151621248077146363193166070231709699138311415756519037242744863709727
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.041748, -0.47137, 0.741366 ], [ 2.368772, 0.290775, 0.815213 ], [ 2.864933, 1.192479, -0.402654 ], [ 3.559819, -0.124741, -0.02302 ], [ -3.436904, 0.51388, -0.311814 ], [ -2.076289, 0.08712, 0.024515 ], [ -1.5632...
[ false, false, false ]
C7H11F3
C7F3H11
A11B7C3
[ "C", "F", "H" ]
[ 0.3333333333333333, 0.14285714285714285, 0.5238095238095238 ]
[ 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 9, 9, 9 ]
21
3
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0047_314" ]
null
data/MD/9488/MD_2005749451826081768519488.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C7F3H11", "data_id": "ani2x", "homo_energy": [-9.712587225063425], "homo_lumo_gap": [10.696442098160448], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [39.999976324768, 39.999976324768, 79.999952649536], "lowdin_charges": [-0.115689, -0.223027, -0.036...
PO_1001340176731570181500231
10013401767315701815002319388583047336074950907552622528121282109199052841148982548625971638934815377101852665871076146205900798038203697706087796373042119
2025-06-17T14:54:06
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-65,344.798888
[ [ 4.690821901511343, -0.6227977999236183, 1.778740311350279 ], [ -5.997114823800507, 0.46280354033276655, -1.3940723962732298 ], [ -6.145710250935276, -7.6695477761733475, -0.014868073634407394 ], [ 0.26169677246033735, 0.4208487900143142, -0.7902500590149...
null
null
null
null
null
null
null
32.850617
8.95681
null
CO_4472510481909915646993671
4472510481909915646993671036081351320746753751837188190409555999300031634127353910334871808324320987910910537597379393604413104784775544420447363999378266
12072628355770690121077147197603083654763573088885810382846780578414793449125188001416021623572010461014173187748950808151260557217440830783986471633211968
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 5.086508, 0.134916, 1.866719 ], [ 4.060528, 0.120449, 1.356384 ], [ 3.391753, 1.392467, 1.11637 ], [ 1.934391, 1.440587, 0.808851 ], [ 1.530973, 2.04807, -0.432011 ], [ 0.114485, 2.279304, -0.546982 ], [ -0.87695, ...
[ false, false, false ]
C17H13ClFN3O3S2
C17ClFH13N3O3S2
A17B13C3D3E2FG
[ "C", "Cl", "F", "H", "N", "O", "S" ]
[ 0.425, 0.025, 0.025, 0.325, 0.075, 0.075, 0.05 ]
[ 8, 6, 7, 6, 6, 6, 6, 6, 6, 1, 1, 16, 8, 8, 7, 6, 7, 6, 6, 16, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 17, 1, 1, 1, 9, 1, 1 ]
40
7
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0018_170" ]
null
data/MD/9801/MD_8396997760952187749639801.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C17Cl1F1H13N3O3S2", "data_id": "geom_orca6", "homo_energy": [-8.694500428347748], "homo_lumo_gap": [8.951865717366214], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [108.999997901513, 108.999997901513, 217.999995803027], "lowdin_charges": [0.135086, -...
PO_1001334652178764784088592
10013346521787647840885928227666434812339239407123003468145049800040746119972424322762264305149251387284149717984170062220093881494598501855424603816141589
2025-06-17T14:55:46
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-57,949.256584
[ [ -0.15542417480025247, -0.3792039604942163, 0.05148521338886776 ], [ -0.13924746098045945, 1.4980403083083864, 1.8341621410852587 ], [ 0.06550353736460496, -0.46589045844227506, -0.2944521663983697 ], [ -0.6435802340265043, 0.1988893969174205, -0.51547449...
null
null
null
null
null
null
null
2.37227
0.674245
null
CO_7782521342618719324510693
7782521342618719324510693806549598744839839903215036520113955780104230987686932397221980029430313351832402712898772683550774392140082138582424643867450589
10547113161844972254330454521241219406920982770957240448853509527360823334446604898168147080086593322125844672753007090527059752253352863809080925373560459
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.824301, -4.565832, 2.690697 ], [ -5.059641, 3.114938, -2.9069 ], [ 3.900776, -0.318817, 1.657651 ], [ 3.122555, -0.511936, -3.475432 ], [ 2.194627, 0.830686, -4.96575 ], [ -0.774692, -2.832224, -2.747161 ], [ -1....
[ false, false, false ]
C22H26ClF2N3O6
C22ClF2H26N3O6
A26B22C6D3E2F
[ "C", "Cl", "F", "H", "N", "O" ]
[ 0.36666666666666664, 0.016666666666666666, 0.03333333333333333, 0.43333333333333335, 0.05, 0.1 ]
[ 8, 8, 8, 9, 9, 17, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 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, 1, 1, 1, 1, 1, 1, 1 ]
60
6
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0034_269" ]
null
data/MD/6360/MD_2973866452517334060026360.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C22Cl1F2H26N3O6", "data_id": "spice", "homo_energy": [-8.155660562293228], "homo_lumo_gap": [8.414604111701108], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [131.000029573984, 131.000029573984, 262.000059147968], "lowdin_charges": [0.033137, 0.092145...
PO_1001380471649597494898652
10013804716495974948986526734665093410622345130015997196666303979422917899288055914323406174722317119594079861664582739678517973407058825345094138404465129
2025-06-17T14:55:53
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-33,735.789502
[ [ 0.36978297500463647, -2.849215233507194, 1.619709032809831 ], [ -1.4642202718933128, 0.7911770960404452, -1.28466438949437 ], [ 0.9302292560100949, -0.45765341462538645, 2.318080559184651 ], [ 2.8344847653243206, 0.34154886631553455, -0.2224786531303734 ...
null
null
null
null
null
null
null
8.364176
2.417316
null
CO_9521977793115618061287109
9521977793115618061287109252359735154006622066266712633284252831697538451337967396683056767918635922952794605934056336297623299279071518886661864717215893
961205695117887464401891380524632631602708484893703715975723275246264398138599548422118390217153599692895145539453576840426507359583444173245513075545088
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.29498, 2.283571, 0.361627 ], [ 1.990991, -0.576605, 0.850464 ], [ 3.458178, -0.953019, 0.740379 ], [ -3.365698, 0.061834, -0.7683 ], [ 1.906349, 3.077603, -0.174774 ], [ 1.808135, 2.442449, 1.330587 ], [ 3.401596...
[ false, false, false ]
C4H11FN2OS2
C4FH11N2OS2
A11B4C2D2EF
[ "C", "F", "H", "N", "O", "S" ]
[ 0.19047619047619047, 0.047619047619047616, 0.5238095238095238, 0.09523809523809523, 0.047619047619047616, 0.09523809523809523 ]
[ 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 7, 8, 9, 16, 16 ]
21
6
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0056_177" ]
null
data/MD/9791/MD_7692277048550514847769791.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C4F1H11N2O1S2", "data_id": "ani2x", "homo_energy": [-7.749829951125816], "homo_lumo_gap": [8.313949194796974], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [48.999977837574, 48.999977837574, 97.999955675148], "lowdin_charges": [-0.301645, -0.381524, -...
PO_1001314025547792837557966
10013140255477928375579661598280836667522918322663459200818561124988924398336778506426070849289942590930478480595609700237914376658678041846129109010378479
2025-06-17T14:57:15
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-50,621.177518
[ [ 0.010688333755091855, -0.19985993701168622, -0.0010506556747927004 ], [ 0.20679919069934533, 0.4882121092793807, -0.14231231902318625 ], [ -0.10394472068289885, -0.12468360029495931, -0.06360560029036241 ], [ -0.28834574450930806, 0.0010863940114205846, ...
null
null
null
null
null
null
null
1.180408
0.307717
null
CO_7953122284190557322353645
7953122284190557322353645072865553968795843660167292652755886308036856328634059990102444583306208863347280345562171058040440248948751490006672902869966122
11546140903778976442195108842615999093147379638494785866017376268403634307757093468633839342233542075976194397501962720173391811247147767249313088407693559
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.284859, -1.749664, 0.424362 ], [ 0.207911, -0.668586, 0.253227 ], [ -0.531998, 0.491347, 0.054225 ], [ -1.930393, 0.435593, -0.073439 ], [ -2.720645, -0.15896, 0.909912 ], [ -4.095662, -0.233208, 0.78178 ], [ -4...
[ false, false, false ]
C13H7ClFI2NO2
C13ClFH7I2NO2
A13B7C2D2EFG
[ "C", "Cl", "F", "H", "I", "N", "O" ]
[ 0.48148148148148145, 0.037037037037037035, 0.037037037037037035, 0.25925925925925924, 0.07407407407407407, 0.037037037037037035, 0.07407407407407407 ]
[ 8, 6, 7, 6, 6, 6, 17, 6, 6, 6, 9, 6, 6, 6, 53, 6, 6, 53, 6, 8, 1, 1, 1, 1, 1, 1, 1 ]
27
7
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0066_144" ]
null
data/MD/8970/MD_7863105758817192963698970.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C13Cl1F1H7I2N1O2", "data_id": "orbnet_denali", "homo_energy": [-8.825659308985198], "homo_lumo_gap": [8.712840902528173], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [92.000003472447, 92.000003472447, 184.000006944894], "lowdin_charges": [0.140336, -...
PO_1001321516012820706969061
10013215160128207069690611668693055297767225592678015865173426858644012327519214997481928458625237430532911695705630823235574453561772755750038098653614814
2025-06-17T14:57:17
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-125,475.048642
[ [ -0.18436847365794093, 1.0830788307552612, -0.5413925539540202 ], [ -0.058559552846773534, 0.09030460601061213, -0.29466767628154594 ], [ -0.15636812968583244, 0.22577038533310345, -0.15751386476267543 ], [ -0.0017551379939322851, -0.40829316673696575, -0...
null
null
null
null
null
null
null
2.222282
0.691984
null
CO_1218102897480976189198064
12181028974809761891980648796946778887139790357324546915678308684105353381759046163594099468676039304677490300434996960973945737462546809309988446276498457
211502382858742651318878340293557413804906204718161502341888445334728654236983442001692007516948224707839567086974066113958137476031938828959474471483981
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.688934, -2.649815, -2.482654 ], [ 5.787054, 0.525001, -2.589561 ], [ 4.630824, -1.981485, 2.175565 ], [ -1.571964, 1.321957, 2.365047 ], [ -8.065131, 1.294414, 1.743085 ], [ -7.40494, 3.330771, 2.279042 ], [ -6....
[ false, false, false ]
C17H16BrClF4N4O4
BrC17ClF4H16N4O4
A17B16C4D4E4FG
[ "Br", "C", "Cl", "F", "H", "N", "O" ]
[ 0.02127659574468085, 0.3617021276595745, 0.02127659574468085, 0.0851063829787234, 0.3404255319148936, 0.0851063829787234, 0.0851063829787234 ]
[ 8, 8, 8, 9, 9, 9, 9, 17, 35, 7, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
47
7
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0072_275" ]
null
data/MD/2483/MD_1116017883434173898882483.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "Br1C17Cl1F4H16N4O4", "data_id": "spice", "homo_energy": [-9.331899934582527], "homo_lumo_gap": [9.450949748439134], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [132.999962311473, 132.999962311473, 265.999924622947], "lowdin_charges": [0.092301, 0.036...
PO_1001443320415188100841009
10014433204151881008410094098009432328126606015065393191248177773589927716577098244037895039292926290073984306019474199068950752026291484460242247179839836
2025-06-17T14:54:06
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-59,630.705204
[ [ -0.34015903068621306, 1.437592331469782, 0.24131969851232551 ], [ -0.1320150500883175, -0.14947906393565363, -0.027693817030182165 ], [ -0.17823906610488985, -0.7765459752911907, -0.3813465637636754 ], [ 0.17325462229767535, 0.5755703851119095, -0.233912...
null
null
null
null
null
null
null
2.113168
0.727643
null
CO_1151475275125375203128093
11514752751253752031280936204250879724197404740832813679154490754829384474517934112582192389192742083443306804843178423372154250816165188766182284926690650
11622001657509301428075099539075298434484791081856414223777313774525151924171986856080942907202258531010630850866123371781699384117313448028421277591680198
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -7.845981, -6.146602, -2.907607 ], [ 4.122494, -2.006726, -1.984673 ], [ 0.449399, 2.109522, 2.552914 ], [ 4.453754, -1.444235, 2.409618 ], [ 1.064066, 3.639049, -0.459623 ], [ -1.389182, 4.515262, 0.518661 ], [ -3...
[ false, false, false ]
C21H22F2N6O6S
C21F2H22N6O6S
A22B21C6D6E2F
[ "C", "F", "H", "N", "O", "S" ]
[ 0.3620689655172414, 0.034482758620689655, 0.3793103448275862, 0.10344827586206896, 0.10344827586206896, 0.017241379310344827 ]
[ 8, 8, 8, 8, 9, 9, 7, 7, 8, 8, 16, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 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 ]
58
6
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0017_93" ]
null
data/MD/5302/MD_3642312496826551679925302.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C21F2H22N6O6S1", "data_id": "spice", "homo_energy": [-8.530851152797203], "homo_lumo_gap": [8.678799458611689], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [135.999997270523, 135.999997270523, 271.999994541046], "lowdin_charges": [0.077971, 0.03877, ...
PO_1001417498433810063224301
10014174984338100632243013451480445187507141759181682813482592752795148319027774514246978745684108160447232580561028518680672823470130144541861251386990327
2025-06-17T14:55:49
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-65,637.329021
[ [ 0.2711563759223022, -0.8420608255105556, -0.3364630696140848 ], [ -3.5136231530556237, 1.5630386752858945, -0.6719029429372032 ], [ 4.640672530581352, 0.3237743660271062, 0.6225505112029802 ], [ 4.155122027494575, 5.489602007281451, -0.27212789303584267 ...
null
null
null
null
null
null
null
6.890198
1.889847
null
CO_6659928952903338784027189
6659928952903338784027189557692882168666527896805789827462217552668893439313952726446487399940000345708838682727752046548682098963453583384691567528973294
10934740122431088448999763485910408719406001898813720186192323980723901214607773753091286354320549819855042902188670573119797064779542597580045590129113226
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -1.719332, -0.414598, 2.703083 ], [ 3.023223, -3.161625, -2.47695 ], [ 1.718485, -3.157835, -3.005891 ], [ 0.542284, -1.245077, -2.237869 ], [ 1.181158, -0.058576, -1.816526 ], [ -1.419546, 1.913386, 1.422666 ], [ ...
[ false, false, false ]
C11H59NO20S
C11H59NO20S
A59B20C11DE
[ "C", "H", "N", "O", "S" ]
[ 0.11956521739130435, 0.6413043478260869, 0.010869565217391304, 0.21739130434782608, 0.010869565217391304 ]
[ 16, 6, 6, 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, 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, ...
92
5
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0042_61" ]
null
data/MD/0164/MD_1223215810271018070630164.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C11H59N1O20S1", "data_id": "spice", "homo_energy": [-8.445162498206471], "homo_lumo_gap": [8.24028797282901], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [154.00000942605, 154.00000942605, 308.000018852101], "lowdin_charges": [1.013085, 0.043628, -0....
PO_1001468574898732899630854
10014685748987328996308549250412806947559313416266259734344770443153247987598803840190723962315317819518190543384279094362320977536828059731928831920967254
2025-06-17T14:57:19
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-94,488.530035
[ [ -0.13611647415945421, 0.02346718022568011, 0.09385936208650997 ], [ -0.3223674068494435, 0.0538877037854021, -0.04921631752263447 ], [ 0.24941965109835093, -0.4955848509926124, 0.01452740243993296 ], [ 0.38285981235401406, 0.2643611040224964, 0.050777902...
null
null
null
null
null
null
null
1.096157
0.290642
null
CO_5446157349661053509444945
5446157349661053509444945492080748518513026068557834384197250387410657306916430158508564433263556579654046122244638435777240487094887918201331430950238546
9568069746561924976357761488719228935751942534640243757446777870979653092255788926727386698655026714928904154250790969353873067858733821221388737397990022
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.342285, -3.349941, 0.454214 ], [ -1.553465, -2.453443, 0.243378 ], [ -0.208578, -2.662708, 0.299134 ], [ 0.8412, -1.732231, 0.337067 ], [ 2.037802, -2.05086, -0.306365 ], [ 3.077866, -1.149858, -0.262479 ], [ 2....
[ false, false, false ]
C18H12BrNO2
BrC18H12NO2
A18B12C2DE
[ "Br", "C", "H", "N", "O" ]
[ 0.029411764705882353, 0.5294117647058824, 0.35294117647058826, 0.029411764705882353, 0.058823529411764705 ]
[ 8, 6, 7, 6, 6, 6, 6, 6, 6, 1, 1, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 8, 35, 1, 1 ]
34
5
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0079_242" ]
null
data/MD/1832/MD_7243325003320237518321832.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "Br1C18H12N1O2", "data_id": "geom_orca6", "homo_energy": [-8.09416282987816], "homo_lumo_gap": [8.451829287782441], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [88.99998397621, 88.99998397621, 177.99996795242], "lowdin_charges": [0.099639, -0.413293, ...
PO_1001503989385598612633813
10015039893855986126338132131785135571841158741660274351341633869052770068350355977361673120487333324082045786211243970000365370207696468416290268071511750
2025-06-17T14:55:47
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-68,707.620431
[ [ 3.8857458835349443, 0.5335158759833017, -4.50716253815858 ], [ -0.23382025282578273, 0.9235956036671547, 2.4598443590181835 ], [ -2.9040813963851937, -4.63671416270086, 0.08084885920367911 ], [ -0.8020218043015592, 0.3854561125214124, 1.2260503292564804 ...
null
null
null
null
null
null
null
28.363756
7.027744
null
CO_1207833061421095743085775
12078330614210957430857753933283985465392387138325022990789077898017174759547743595239419976174004559875647921831019496451765782957308282648705385049151959
11424252194775881848199060837239630409647775004957812924115317378619260882526538456877045822432680956678864864692997284639955861779718697646614484667387604
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -5.64803, -5.113355, 0.264033 ], [ -5.418516, -4.989564, 1.254908 ], [ -6.244503, -5.83256, -0.029309 ], [ -4.678925, -5.398091, -0.299319 ], [ -6.241948, -4.150547, -0.571603 ], [ -5.648884, -2.883274, -0.298003 ], [ ...
[ false, false, false ]
C21H18N4O4S3
C21H18N4O4S3
A21B18C4D4E3
[ "C", "H", "N", "O", "S" ]
[ 0.42, 0.36, 0.08, 0.08, 0.06 ]
[ 6, 1, 1, 1, 8, 6, 6, 6, 6, 6, 6, 1, 1, 6, 6, 16, 6, 7, 7, 6, 8, 6, 1, 1, 16, 6, 7, 6, 7, 6, 6, 6, 6, 6, 8, 8, 1, 16, 6, 1, 1, 1, 6, 1, 1, 1, 1, 1, 1, 1 ]
50
5
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0038_201" ]
null
data/MD/4771/MD_1305553520752517034064771.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C21H18N4O4S3", "data_id": "geom_orca6", "homo_energy": [-7.944908377534504], "homo_lumo_gap": [8.074488997782542], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [126.000003146397, 126.000003146397, 252.000006292794], "lowdin_charges": [-0.0966, 0.07370...
PO_1000073973164393666133892
10000739731643936661338926590825811296785592849193531160105246211479215563773839960903216868871606947757795085399147930571508664451883509383854700702092253
2025-06-17T14:54:07
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-112,668.064111
[ [ -0.7474411367400459, 1.089655301759597, 0.6946938201365092 ], [ -1.5534126700148247, 0.6329155544222743, -0.12853860982059848 ], [ 0.4512756384882883, 0.25756007285117655, 1.9646935616938817 ], [ -0.9115887566897958, -0.12880235360270553, -1.463928091708...
null
null
null
null
null
null
null
3.082428
1.065225
null
CO_1075093104975918246595730
10750931049759182465957307135576474327203006583250375241456544476849830984873819276657105294848046481411101605500070134956557539752633925149585174424096362
2451437912023736704076057726593076412179612704100019051118214328173875826108539983336496395143461739568949803714542536268983758609252110646146076003763462
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -4.347267, 1.081545, -3.061612 ], [ -2.748742, 0.289204, -3.54125 ], [ -2.03995, 0.391335, -1.983444 ], [ -2.511843, 1.012737, -0.91266 ], [ -1.528438, 1.018471, 0.007227 ], [ -1.807311, 1.608403, 1.311662 ], [ -1....
[ false, false, false ]
C20H20BrFN4OS
BrC20FH20N4OS
A20B20C4DEFG
[ "Br", "C", "F", "H", "N", "O", "S" ]
[ 0.020833333333333332, 0.4166666666666667, 0.020833333333333332, 0.4166666666666667, 0.08333333333333333, 0.020833333333333332, 0.020833333333333332 ]
[ 6, 16, 6, 7, 6, 6, 6, 6, 6, 9, 6, 6, 6, 6, 6, 6, 7, 6, 7, 6, 6, 8, 6, 7, 6, 6, 6, 35, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
48
7
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0022_44" ]
null
data/MD/1458/MD_8327283448126094038731458.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "Br1C20F1H20N4O1S1", "data_id": "orbnet_denali", "homo_energy": [-7.97217418633092], "homo_lumo_gap": [7.955738509172202], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [117.999961677856, 117.999961677856, 235.999923355712], "lowdin_charges": [-0.384654...
PO_1000061920047189557025959
10000619200471895570259591001745684122555248321679732756973132839408683064581687554583049265663817010843801147694792101973031475831153283286507072639498489
2025-06-17T14:55:51
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-119,341.490265
[ [ 3.3330063819905376, -2.606406814730532, -6.927115714410651 ], [ -1.1145588545853153, -3.7376196313403076, 6.945744283811386 ], [ 0.6425955528637888, -3.473559243566156, 3.533703521676524 ], [ -0.3681948044625469, 1.1157109145764106, -1.6510483144422583 ...
null
null
null
null
null
null
null
29.5207
9.832261
null
CO_1017848759563108822483164
10178487595631088224831649684007231974360209501533010440448144374098249596728677728106241354445363032451573875610490831550292530213939016073222283494778573
4528682380584028717678724721976064238948277158368540061618708352386493397486793898231304737945466708852930697751522639758493772029016379469256172171879356
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -1.408545, -3.210536, 0.333527 ], [ -1.808347, -1.982035, 0.324018 ], [ -2.366697, -1.525822, 1.462526 ], [ -2.969487, -0.44612, 1.615245 ], [ -2.987329, 0.363466, 0.477075 ], [ -2.492117, 0.120656, -0.53597 ], [ -...
[ false, false, false ]
C13H8BrF6N3O2S
BrC13F6H8N3O2S
A13B8C6D3E2FG
[ "Br", "C", "F", "H", "N", "O", "S" ]
[ 0.029411764705882353, 0.38235294117647056, 0.17647058823529413, 0.23529411764705882, 0.08823529411764706, 0.058823529411764705, 0.029411764705882353 ]
[ 7, 6, 7, 6, 6, 6, 6, 16, 8, 8, 7, 6, 6, 6, 6, 6, 6, 1, 6, 9, 9, 9, 1, 6, 9, 9, 9, 1, 1, 1, 35, 1, 1, 1 ]
34
7
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0049_55" ]
null
data/MD/1744/MD_1285532393734566323821744.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "Br1C13F6H8N3O2S1", "data_id": "geom_orca6", "homo_energy": [-9.069446116377504], "homo_lumo_gap": [8.980655363779993], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [113.999902120057, 113.999902120057, 227.999804240114], "lowdin_charges": [0.19807, -0....
PO_1000073222318144326811339
1000073222318144326811339382480048600637390889744681275423835158248280931701941790961392510754833584535364483699710942782124817855346825059611789609155429
2025-06-17T14:57:15
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-44,521.477314
[ [ 0.2836399054615898, 0.1625880400769628, 1.5893843085610984 ], [ 0.10132754315626173, -0.4635770310659415, 1.5119187642616376 ], [ 0.30597981113251244, -1.1810936615054202, -1.1966651375955581 ], [ -1.0814670060623104, -2.098773362042083, -1.5346198071097...
null
null
null
null
null
null
null
3.839874
1.749113
null
CO_1063295506978137291665037
10632955069781372916650371657410701342101063114891861994995080667961507004339936328524276032425090589256763527408878330737934208983933642810139957327567466
2042836851204464455305295020569372181199354591908389929715801856074545880590896270807664034612686399326007103323194922323769063352582669024684535485342830
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -3.399175, 1.204692, 0.087987 ], [ -2.031735, 0.502748, 0.126159 ], [ 1.106344, 0.054845, 0.252066 ], [ -3.20028, 2.225595, 0.683116 ], [ -4.156317, 0.51824, 0.613343 ], [ -3.806448, 1.305543, -0.913927 ], [ -1.687...
[ false, false, false ]
C3H6Cl2F2S
C3Cl2F2H6S
A6B3C2D2E
[ "C", "Cl", "F", "H", "S" ]
[ 0.21428571428571427, 0.14285714285714285, 0.14285714285714285, 0.42857142857142855, 0.07142857142857142 ]
[ 6, 6, 6, 1, 1, 1, 1, 1, 1, 9, 9, 16, 17, 17 ]
14
5
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0067_84" ]
null
data/MD/0189/MD_1067232604776489512620189.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C3Cl2F2H6S1", "data_id": "ani2x", "homo_energy": [-8.613274441065013], "homo_lumo_gap": [9.208931681138411], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [45.999982295888, 45.999982295888, 91.999964591776], "lowdin_charges": [-0.178067, -0.58691, -1.3...
PO_1000282072229907770650124
10002820722299077706501244232598978261624591274205468589116752055407647595255270557369797415716946019782835540321050411764148112907377756888217745360369941
2025-06-17T14:55:51
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-59,107.004602
[ [ 0.17900540917073926, -0.2761489444161169, -0.4307957204060956 ], [ 0.17285275884336326, 0.24530871394480244, 0.33715310233237195 ], [ -0.17353651806946538, -0.11617396810042406, -0.19522994551292644 ], [ -0.17343876471992636, 0.1363612431988049, -0.09949...
null
null
null
null
null
null
null
2.046733
0.617995
null
CO_9285292747255563463875401
9285292747255563463875401443607549937980225170327191799097157060000048883401145745632532733165647324988079276409575129447722621391185967165786353321791323
7759354862185647653777026373908998642457941717499348588861857986478955720138715796868073545821747395576387221887695928681384522725246646791816226895051101
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.128974, -4.193878, 0.645695 ], [ 1.858138, -3.46296, 1.612373 ], [ 3.195706, -3.312576, 1.29243 ], [ 4.130857, -4.227014, 1.782522 ], [ 5.407554, -4.239353, 1.246447 ], [ 5.745691, -3.352213, 0.210326 ], [ 6.6989...
[ false, false, false ]
C14H13K2NO5
C14H13K2NO5
A14B13C5D2E
[ "C", "H", "K", "N", "O" ]
[ 0.4, 0.37142857142857144, 0.05714285714285714, 0.02857142857142857, 0.14285714285714285 ]
[ 6, 8, 6, 6, 6, 6, 6, 6, 6, 7, 6, 6, 6, 8, 8, 6, 8, 8, 6, 6, 19, 19, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
35
5
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0048_209" ]
null
data/MD/4798/MD_1545255494734429866734798.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C14H13K2N1O5", "data_id": "orbnet_denali", "homo_energy": [-8.187198558695469], "homo_lumo_gap": [7.895438077742203], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [91.0000238883, 91.0000238883, 182.0000477766], "lowdin_charges": [-0.074594, -0.111263,...
PO_1000240510569035158303814
10002405105690351583038146529153151094438721284171406099757043909626777455732314697180693141380261025447119362080259834605674618039428077002418047247862806
2025-06-17T14:57:19
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-39,233.834824
[ [ 4.248083046069014, 0.21461606480603762, -0.03052110512295097 ], [ -5.396372102718195, -6.1946200929380515, -0.3326669897773313 ], [ -0.2602277982697636, -6.103633321785417, -0.34424389685174667 ], [ 1.0337679480512474, 3.940680951982846, 0.35779829093819...
null
null
null
null
null
null
null
32.928788
9.066829
null
CO_7911975972752590796503277
7911975972752590796503277708626345632402844979641626374603726185510571066609917966553345024159382227311744201735394438687317341892306770905836999965843520
3850510976098757917685638977322610693610526411499291452242963302712119435335653475526828388939374299205134728844030978711897645938569060010771040529747727
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -1.018213, -3.656481, 0.773816 ], [ 0.102268, -3.026602, 0.750035 ], [ 1.31948, -3.493588, 0.692642 ], [ 1.128552, -4.580262, 0.619451 ], [ 0.022737, -1.714285, 0.716534 ], [ -1.267017, -0.940201, 0.971614 ], [ -1....
[ false, false, false ]
C19H12N2O8
C19H12N2O8
A19B12C8D2
[ "C", "H", "N", "O" ]
[ 0.4634146341463415, 0.2926829268292683, 0.04878048780487805, 0.1951219512195122 ]
[ 8, 6, 8, 1, 6, 6, 6, 6, 6, 6, 1, 8, 6, 6, 6, 6, 6, 6, 1, 1, 7, 8, 8, 1, 1, 1, 8, 6, 6, 6, 6, 6, 6, 1, 1, 7, 8, 8, 1, 1, 1 ]
41
4
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0079_184" ]
null
data/MD/7861/MD_1311117500543924587337861.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C19H12N2O8", "data_id": "geom_orca6", "homo_energy": [-8.955539254479504], "homo_lumo_gap": [6.994768411721674], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [101.999962275038, 101.999962275038, 203.999924550077], "lowdin_charges": [0.04957, -0.574224...
PO_1000164348646324212398134
10001643486463242123981341432546495792108803781228548672446300098082354839529198488968941237326537528716762875910320661529923711687043945941417918806761630
2025-06-17T14:55:52
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-29,951.465428
[ [ 0.9837754144258821, -1.6037406297838215, -2.6488669925464166 ], [ 0.20289497025550057, 1.2332712730276612, 1.0487626228148317 ], [ -0.20721853765646817, -0.4025287015940558, -0.29289202088284455 ], [ -3.1363053025602197, 0.8637998643275259, -1.7809997455...
null
null
null
null
null
null
null
3.984139
2.639578
null
CO_5696500365142489342178606
5696500365142489342178606584144490033710693800525632551363258918311788311742172353420035564356175667901835439696037074451815728890348084440146455564008682
10341843259772572084899121145211877433165897343377032242532396276825054667348868959778180126944650899747252467108198078917731054791412048509773994404311610
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.964043, 0.212151, -0.679118 ], [ 0.618097, 0.239887, 0.550189 ], [ 0.970086, -0.451539, 1.800849 ], [ 0.417936, 1.845177, 0.880397 ], [ -1.379959, -0.443233, -0.306847 ], [ -1.991095, 0.624283, -1.095897 ], [ -1....
[ false, false, false ]
CH6O5P2
CH6O5P2
A6B5C2D
[ "C", "H", "O", "P" ]
[ 0.07142857142857142, 0.42857142857142855, 0.35714285714285715, 0.14285714285714285 ]
[ 6, 15, 8, 8, 15, 8, 8, 8, 1, 1, 1, 1, 1, 1 ]
14
4
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0050_127" ]
null
data/MD/6874/MD_1086860130322275707506874.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C1H6O5P2", "data_id": "orbnet_denali", "homo_energy": [-10.172840608279571], "homo_lumo_gap": [10.381225402454175], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [41.000007121256, 41.000007121256, 82.000014242511], "lowdin_charges": [-0.241702, 0.43240...
PO_1000160907556884935016556
10001609075568849350165562290223808093230338793575643621657145271889366124298821574669669947930685151083016803383830703339073892440067699328693332526133271
2025-06-17T14:57:14
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-100,058.885658
[ [ -1.3708418604003, 0.36931189744802057, -1.197869802361287 ], [ -0.2828711969806542, -0.41408869080839833, -0.17769872302390305 ], [ -0.42975159533382334, 1.3911124392473675, 1.0825252207809652 ], [ 0.8244875911927193, 0.8277919218018864, -0.7452464943386...
null
null
null
null
null
null
null
2.635123
1.433116
null
CO_6624529081640404454159024
6624529081640404454159024117471621425112048471887707743253272039089961858315001450718180219417857116216458660840614029978849363661717162666582485345465984
1931809216589109686467035526089546334696782305791585813155730854071352900699736928658105102802015422493658555831116334120787209550023042174513468308534182
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.495905, -0.053571, 1.102507 ], [ 0.257769, 0.310018, 0.084929 ], [ 0.645863, -0.97648, -0.853922 ], [ -0.709987, -0.632205, 0.946219 ], [ -1.008262, 0.663371, -0.921756 ], [ -0.182898, 1.585833, 1.063315 ], [ 1.3...
[ false, false, false ]
HBrF5NO2S
BrF5HNO2S
A5B2CDEF
[ "Br", "F", "H", "N", "O", "S" ]
[ 0.09090909090909091, 0.45454545454545453, 0.09090909090909091, 0.09090909090909091, 0.18181818181818182, 0.09090909090909091 ]
[ 9, 16, 9, 9, 9, 9, 7, 8, 8, 35, 1 ]
11
6
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0064_275" ]
null
data/MD/7690/MD_1135494815929780825507690.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "Br1F5H1N1O2S1", "data_id": "orbnet_denali", "homo_energy": [-10.699489773395177], "homo_lumo_gap": [9.648395565431942], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [59.999927396112, 59.999927396112, 119.999854792224], "lowdin_charges": [-0.210605, 0....
PO_1000314012090506691515171
10003140120905066915151715262894582508670926299223544351072939173336529479444347953663019669503628867642640861817305957753064515699169438917298539411957953
2025-06-17T14:57:18
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-123,740.979383
[ [ -1.9181618874499067, 2.41140389764381, -4.402444275320439 ], [ -0.5570881629141147, -0.776189260411784, 0.5927921496011822 ], [ 0.20530193437187183, 0.038483503679509354, 0.15951865689233197 ], [ -0.8560554439133642, -0.5921290106239835, 1.05996039498858...
null
null
null
null
null
null
null
5.497061
2.015887
null
CO_4322475062187287697119948
4322475062187287697119948202471391721755820077870678689992022275101071169419661091785901753758183994752171903275136984624080170364666867742906581285589854
2763379461307442873570964918520326158938728021529686455900609761321823232182824214105455069173300711713111874174773184253722453771402960879268609801531076
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -1.486881, -1.690459, 0.24081 ], [ 0.860382, -0.391528, 0.653114 ], [ -7.409885, -0.2081, -3.084118 ], [ 3.547787, 3.513559, -3.46217 ], [ 5.477125, 2.910865, 1.439139 ], [ -2.016815, 0.650275, -2.865229 ], [ 0.925...
[ false, false, false ]
C18H49Cl3O22S2
C18Cl3H49O22S2
A49B22C18D3E2
[ "C", "Cl", "H", "O", "S" ]
[ 0.19148936170212766, 0.031914893617021274, 0.5212765957446809, 0.23404255319148937, 0.02127659574468085 ]
[ 8, 8, 17, 17, 17, 16, 16, 6, 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, 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...
94
5
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0075_251" ]
null
data/MD/2813/MD_1245699762566366436672813.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C18Cl3H49O22S2", "data_id": "spice", "homo_energy": [-8.736623653913469], "homo_lumo_gap": [6.575032782295809], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [208.000036879586, 208.000036879586, 416.000073759172], "lowdin_charges": [0.041123, 0.109354,...
PO_1000419398790891904936198
10004193987908919049361989127672064855327143109704985266995565855720596408198378411644979377260489411594437387093125968733839430481954640403006390491379919
2025-06-17T14:55:51
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-52,790.619892
[ [ 14.116159240629079, 4.846813724510207, -20.0753436565037 ], [ -12.669376808750952, -3.985482839311964, 18.124327799013148 ], [ -4.121250517590344, -2.7686972238831755, 2.9831870475145057 ], [ -5.9797346793445945, 19.572826031003885, 9.201150239230348 ]...
null
null
null
null
null
null
null
28.738185
9.099978
null
CO_4683680711781131313864533
468368071178113131386453306829805506848672396528394933791761563025543866813657272897988035337177792970490196623543605471719444878609039232876525686580020
9693259192037796017214900230150111228285081872909953968223353272013982005116748719023872709961210960189669486273213015734880752158387340980284798734345981
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 6.814527, 0.24601, -3.066314 ], [ 6.24545, 0.034852, -2.247472 ], [ 5.42355, -0.114811, -1.152448 ], [ 5.015214, -1.551446, -0.7912 ], [ 4.177416, -1.933143, 0.175715 ], [ 3.587254, -0.784716, 1.127515 ], [ 3.85443...
[ false, false, false ]
C21H14ClN5S
C21ClH14N5S
A21B14C5DE
[ "C", "Cl", "H", "N", "S" ]
[ 0.5, 0.023809523809523808, 0.3333333333333333, 0.11904761904761904, 0.023809523809523808 ]
[ 7, 6, 6, 6, 6, 6, 6, 6, 1, 1, 6, 1, 1, 16, 6, 7, 7, 6, 7, 6, 6, 6, 6, 6, 6, 1, 1, 17, 1, 1, 6, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1 ]
42
5
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0047_163" ]
null
data/MD/8092/MD_7348227753450948765468092.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C21Cl1H14N5S1", "data_id": "geom_orca6", "homo_energy": [-8.10570045755249], "homo_lumo_gap": [7.88980532083516], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [103.999992623262, 103.999992623262, 207.999985246525], "lowdin_charges": [0.203218, -0.2798...
PO_1000462148793672371845330
10004621487936723718453306237774914615569643292952637639538851694455110502483773793102579428083987015348841390653136078561670456172878433192661461448632537
2025-06-17T14:57:13
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-68,904.987177
[ [ -0.02964939824163314, 0.03030117294200499, 0.046889623252991494 ], [ 0.08790221845821197, -0.048217958090072795, -0.0011571507757370861 ], [ 0.038398194470206246, 0.13109973729410695, -0.04010180755291388 ], [ 0.1765051654246659, -0.06952320034906782, 0....
null
null
null
null
null
null
null
1.057605
0.271982
null
CO_6104130400064260501488992
6104130400064260501488992235559032181974887512930782562526661680773329228855302394214910844040385862928921729734576805832493026285223890027188456628552187
2669465721044900481495681478933111775367007325901467848864730013231599112438226092769556840905449737192543041256278277108796051922274480912915969335910416
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -6.992929, -0.531484, -0.202494 ], [ -5.529354, -0.357812, 0.057254 ], [ -4.835871, -1.274636, 0.84084 ], [ -3.487421, -1.104017, 1.10169 ], [ -2.829933, -0.011147, 0.572394 ], [ -3.498257, 0.916539, -0.202187 ], [ ...
[ false, false, false ]
C19H17NO2S4
C19H17NO2S4
A19B17C4D2E
[ "C", "H", "N", "O", "S" ]
[ 0.4418604651162791, 0.3953488372093023, 0.023255813953488372, 0.046511627906976744, 0.09302325581395349 ]
[ 6, 6, 6, 6, 6, 6, 6, 1, 1, 16, 8, 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 16, 16, 6, 16, 6, 6, 1, 1, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
43
5
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0061_115" ]
null
data/MD/6539/MD_9047861748248431924746539.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C19H17N1O2S4", "data_id": "geom_orca6", "homo_energy": [-7.874675790205613], "homo_lumo_gap": [7.478205895830582], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [108.99998793329, 108.99998793329, 217.99997586658], "lowdin_charges": [-0.046034, -0.26693...
PO_1000580151047298473657512
10005801510472984736575124187139428692493260688852253407747051501516099781901343727667873236970588431780410034714168086646429909165227240891017191580089234
2025-06-17T14:54:07
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-113,651.426752
[ [ 0.23223439627671233, 7.960189978776848, -0.3927191195434731 ], [ -4.096196298108049, 0.842741293724364, 6.079289549582046 ], [ -0.7299005554348119, -6.974868457059757, -1.7469737123403297 ], [ 2.0055572900148753, -10.977520147553957, -6.483419637189433 ...
null
null
null
null
null
null
null
26.381165
7.511981
null
CO_6590742840277505767552905
6590742840277505767552905112237360089034659567763505904144130587691652838445844201427399692680782710828285279791758850732051696480817796494250774588139552
1272506070195642597937118853597492776224615547845329092094562850172614401606396121893725779453788756322540752941266203811642004966261211007838745370882202
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 4.36447, 0.563814, -1.207161 ], [ 3.830286, 0.055002, -0.109975 ], [ 3.439964, -1.123781, 0.130788 ], [ 2.784418, -1.311315, 1.320641 ], [ 2.773272, -0.229588, 1.725101 ], [ 3.253799, 0.664852, 1.077235 ], [ 3.3539...
[ false, false, false ]
C14H13BrN8O3S
BrC14H13N8O3S
A14B13C8D3EF
[ "Br", "C", "H", "N", "O", "S" ]
[ 0.025, 0.35, 0.325, 0.2, 0.075, 0.025 ]
[ 6, 7, 6, 7, 7, 6, 6, 7, 6, 7, 6, 7, 7, 8, 8, 1, 1, 1, 16, 6, 6, 8, 7, 6, 6, 6, 6, 6, 6, 1, 1, 35, 1, 1, 1, 1, 1, 1, 1, 1 ]
40
6
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0022_47" ]
null
data/MD/8019/MD_1259846959563907545158019.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "Br1C14H13N8O3S1", "data_id": "geom_orca6", "homo_energy": [-7.740033852157043], "homo_lumo_gap": [6.434431550707903], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [113.999974425375, 113.999974425375, 227.99994885075], "lowdin_charges": [-0.050468, -0....
PO_1000591250412654847892142
10005912504126548478921427797319565030226422442830075602648673270670437270372601620896534000155530709133595164425627826694894148526321101291166086606910807
2025-06-17T14:57:15
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-57,962.566882
[ [ -0.18704041568602942, -0.16017511100080906, -0.2442933852301009 ], [ -0.4561461824168974, 0.346592959720574, -0.09123776226210308 ], [ 0.5036659831020827, -1.040860953719507, 0.7109400565910087 ], [ -0.17510591955706684, 0.2012694158706363, -0.0394202594...
null
null
null
null
null
null
null
2.251306
0.673878
null
CO_1024416598476371450330608
10244165984763714503306089914599677312476178898348592302907042155409455650259170067573006071226897175011845664331367891418535490925688248867967793940480654
1842213195909247482966603310975354090780227156189131902362389736327651092183383237966438551746537927740688482031302483707912006798719084390418478272704426
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -6.099286, -6.322338, 1.143023 ], [ 4.520149, 8.888204, 2.4131 ], [ 3.178375, -0.825152, -4.085026 ], [ 4.866045, 1.645421, -0.408022 ], [ -3.627922, -2.015462, 3.075426 ], [ 1.572489, 5.78275, -0.912783 ], [ 4.003...
[ false, false, false ]
C22H33N6O8P
C22H33N6O8P
A33B22C8D6E
[ "C", "H", "N", "O", "P" ]
[ 0.3142857142857143, 0.4714285714285714, 0.08571428571428572, 0.11428571428571428, 0.014285714285714285 ]
[ 8, 8, 8, 8, 8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 15, 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, ...
70
5
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0068_153" ]
null
data/MD/0734/MD_1600332734627044401370734.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C22H33N6O8P1", "data_id": "spice", "homo_energy": [-8.319990122494383], "homo_lumo_gap": [8.731916084131253], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [143.000016629171, 143.000016629171, 286.000033258343], "lowdin_charges": [0.03539, 0.039196, 0....
PO_1000618956004610204877194
100061895600461020487719466271062011363563879322774999447396156018857973009431561995335788346436087649072227311993744219552979261090467273726771070492043
2025-06-17T14:54:04
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-20,498.059038
[ [ -0.0239447369627494, -0.018392490690721845, 0.1746464633876134 ], [ -0.0755182420408115, -0.03378239546196343, -0.3378090422201781 ], [ 0.4517685190013506, 0.04721214245778299, 0.4630690838872217 ], [ -0.31859498116355167, 0.040597824812068646, -0.221077...
null
null
null
null
null
null
null
0.670018
0.200163
null
CO_3656037846749808318718795
365603784674980831871879545982407204580052551870682377202716626272490455658043698030695072144860536892812963266378520087961897661797485896096341380608314
9070124506822658441435219470171577181077944441862370533461065761759246354446584170735023126444456422322045902076831243916026215591278266513146739120241578
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.324134, 0.376646, 3.221295 ], [ 1.130598, 0.17334, 2.042666 ], [ -0.697112, 0.062114, 0.349686 ], [ -0.202633, -0.250561, 1.556788 ], [ -2.025695, -0.269296, -0.150907 ], [ -2.957114, -1.006675, 0.59167 ], [ -4.2...
[ false, false, false ]
C15H11FO
C15FH11O
A15B11CD
[ "C", "F", "H", "O" ]
[ 0.5357142857142857, 0.03571428571428571, 0.39285714285714285, 0.03571428571428571 ]
[ 8, 6, 6, 6, 6, 6, 6, 6, 6, 9, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
28
4
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0009_241" ]
null
data/MD/8438/MD_7573855901520365460288438.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C15F1H11O1", "data_id": "orbnet_denali", "homo_energy": [-9.05284717090264], "homo_lumo_gap": [8.688214598176119], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [58.999979577039, 58.999979577039, 117.999959154077], "lowdin_charges": [0.094056, -0.36618...
PO_1000608915183567958859932
10006089151835679588599324737850300160427680642392770634109802976592846651867945319971536182739387856082206498176101779564367151391209325885630880443110501
2025-06-17T14:55:46
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-51,368.596402
[ [ -1.8282610989321564, 0.8772612873166733, 1.3048310957659144 ], [ 3.279166397883396, 0.262799107312556, -1.7627286623658467 ], [ 0.010434154477463608, -4.332542865667921, 0.7104482559413553 ], [ 0.28632861108354973, 0.6098642758752219, 1.0761410168854806 ...
null
null
null
null
null
null
null
4.687327
1.83833
null
CO_5403052727424732700651309
5403052727424732700651309734401549153564599384088241236387712869782886448336730613033941514232791934600635330389898845568222710401401038730841898905589495
3339316267279277246745075495438975601028731406290958064478952247969466758893377419440160216168072877562906110839117738924892955132290699313393822888615081
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 5.073151, -2.437908, -1.115114 ], [ 4.030638, -2.15346, -0.505826 ], [ 3.167511, -3.076308, -0.169359 ], [ 2.440692, -0.259317, 0.322872 ], [ 3.704618, -0.717609, -0.09108 ], [ 4.742616, 0.25688, -0.067084 ], [ 4.4...
[ false, false, false ]
C17H9ClO5S
C17ClH9O5S
A17B9C5DE
[ "C", "Cl", "H", "O", "S" ]
[ 0.5151515151515151, 0.030303030303030304, 0.2727272727272727, 0.15151515151515152, 0.030303030303030304 ]
[ 8, 6, 8, 6, 6, 6, 6, 6, 6, 16, 6, 6, 6, 8, 6, 6, 17, 6, 6, 6, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
33
5
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0035_143" ]
null
data/MD/1885/MD_9471659975358941388471885.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C17Cl1H9O5S1", "data_id": "orbnet_denali", "homo_energy": [-8.663887619070335], "homo_lumo_gap": [6.985761442947608], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [91.999997524905, 91.999997524905, 183.999995049811], "lowdin_charges": [0.062832, -0.49...
PO_1000655771832356113255940
10006557718323561132559409574702809932972714012854376672221552892131973936997732493556001665391691200036064693460406476722144859797335994080869970075477688
2025-06-17T14:55:49
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-36,403.578525
[ [ -0.9257050911254074, -0.3969140289325804, -2.3603672389461723 ], [ 1.0680884240232458, -1.6933655389116313, 1.518752499867627 ], [ 0.5204154359051296, 2.4150477167399083, -0.3781419919646637 ], [ 0.03211035552844937, 0.563986021837766, 1.1984548312185752...
null
null
null
null
null
null
null
3.376168
1.572933
null
CO_1019290184439613333971981
10192901844396133339719816044164926734202957494243093740632477116368830279233064385805982069664548639831859234837762313609892989133301786638423285241420034
12852062590447348047652748584999476121575796934603931022785808913889392861751445865936557176978328369201256184865222725589967738534277860976101319234007432
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.722242, 1.092375, 0.434155 ], [ 2.425538, -0.101585, 0.048533 ], [ 1.714274, -0.419638, -0.953859 ], [ 3.022723, -1.275622, 0.850585 ], [ 2.77479, -2.575932, 0.664677 ], [ 3.25695, -3.648487, 1.560335 ], [ 3.0670...
[ false, false, false ]
C14H4MgO8
C14H4MgO8
A14B8C4D
[ "C", "H", "Mg", "O" ]
[ 0.5185185185185185, 0.14814814814814814, 0.037037037037037035, 0.2962962962962963 ]
[ 8, 6, 8, 6, 6, 6, 8, 6, 6, 6, 8, 6, 6, 8, 8, 6, 6, 8, 6, 6, 6, 8, 12, 1, 1, 1, 1 ]
27
4
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0042_315" ]
null
data/MD/9840/MD_3858544394872238056489840.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C14H4Mg1O8", "data_id": "orbnet_denali", "homo_energy": [-6.941624574816084], "homo_lumo_gap": [1.1778992668367847], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [81.999962663811, 81.999962663811, 163.999925327621], "lowdin_charges": [-0.059764, -0.55...
PO_1000690315125263150325784
10006903151252631503257842639942411055272289156461783683755785423232118896775547296964418003425768211887401887223955615273357125817549408310093747021428101
2025-06-17T14:55:51
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-134,597.831311
[ [ -0.03976638140928267, 0.1049480680559683, 0.025129501388514074 ], [ 0.20556053594726978, 0.1687551914272583, 0.016009849212084423 ], [ -0.289359016341326, 0.14086036553681944, 0.05876426409586074 ], [ 0.38817875670765206, -0.2319735835524294, -0.07664865...
null
null
null
null
null
null
null
1.33125
0.393314
null
CO_8315545300323672894683174
8315545300323672894683174530154168555328666539178509794954713905613010590258283522184118079372516732299494796990747506990728301998180834078960973561793097
11552192754297942126447226763450397094154558881156961783584969482610640927654441550346078280815985645111249090175496709978267850039810320267948348307822814
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -1.270864, 0.811072, -0.23651 ], [ -1.761819, -0.293695, -0.426421 ], [ -1.001819, -1.397951, -0.733661 ], [ 0.375996, -1.494053, -0.891585 ], [ 1.052779, -0.345539, -0.721019 ], [ 2.40082, -0.041552, -0.810329 ], [ ...
[ false, false, false ]
C19H15BrN4O3S3
BrC19H15N4O3S3
A19B15C4D3E3F
[ "Br", "C", "H", "N", "O", "S" ]
[ 0.022222222222222223, 0.4222222222222222, 0.3333333333333333, 0.08888888888888889, 0.06666666666666667, 0.06666666666666667 ]
[ 8, 6, 7, 6, 7, 6, 6, 6, 6, 6, 6, 1, 1, 16, 8, 8, 7, 6, 7, 6, 6, 16, 1, 1, 1, 1, 1, 1, 16, 1, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 35, 1, 1, 1, 1 ]
45
6
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0050_24" ]
null
data/MD/1441/MD_8457941843226576861951441.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "Br1C19H15N4O3S3", "data_id": "geom_orca6", "homo_energy": [-8.53942273939488], "homo_lumo_gap": [7.445933192005683], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [131.999975431579, 131.999975431579, 263.999950863158], "lowdin_charges": [0.056971, -0.4...
PO_1000642045099113990268688
1000642045099113990268688048685761278483122104894266490105823395318583129536013243779945907001041506172901733337349033849166560004914148502114783598352945
2025-06-17T14:55:51
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-37,965.206774
[ [ 0.09658174916241419, 0.12559140546737466, -0.09133566987784336 ], [ -0.37391201272580077, -0.7595183291051845, -0.3836249727123203 ], [ -1.4094216776114696, 0.17077119356754059, 0.6397344290508745 ], [ -0.24248775076628573, -0.4086977555608336, 1.1756625...
null
null
null
null
null
null
null
3.271429
0.858315
null
CO_1093554845602446981405332
1093554845602446981405332400165329612049149041741059453190697840290260889576594301559315252678833923457478874870678700331471150466023502545804739838885874
11678873774812159172382325860949184475913231883663947576217648481280583387179984578377976848842572076591029097984092531560617447986032583598122899597131328
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.982954, -0.34002, -0.086182 ], [ 1.742443, 0.510834, -0.303105 ], [ -1.844986, 0.188377, -0.217917 ], [ -1.064978, -0.0649, 1.071589 ], [ 2.604077, -1.062636, 1.685589 ], [ 3.789182, 0.294846, 0.286504 ], [ 3.286...
[ false, false, false ]
C4H7ClFNO3S
C4ClFH7NO3S
A7B4C3DEFG
[ "C", "Cl", "F", "H", "N", "O", "S" ]
[ 0.2222222222222222, 0.05555555555555555, 0.05555555555555555, 0.3888888888888889, 0.05555555555555555, 0.16666666666666666, 0.05555555555555555 ]
[ 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 7, 8, 8, 8, 9, 16, 17 ]
18
7
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0050_37" ]
null
data/MD/5993/MD_2190355940849849966905993.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C4Cl1F1H7N1O3S1", "data_id": "ani2x", "homo_energy": [-8.634744224638238], "homo_lumo_gap": [8.467312566430307], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [51.999991107054, 51.999991107054, 103.999982214108], "lowdin_charges": [-0.227477, -0.804435...
PO_1000747880598453700833797
10007478805984537008337976294972934570524469185292108590482003813647964716021929842611068479256952721165640651392858207332969018211253485914806477724097657
2025-06-17T14:57:13
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-62,795.869018
[ [ -0.07247580401933613, 0.09012771409982087, -0.24163548142632815 ], [ 0.6419274773681494, 0.07281842925236001, 0.4130049707444665 ], [ -0.8800313426487703, -0.0990287710690489, 0.047583872580780076 ], [ -0.12718492390444158, -0.016284700160683046, -0.0354...
null
null
null
null
null
null
null
1.439762
0.493541
null
CO_1316178936104707739631983
13161789361047077396319839275480528647205816185425983519689148052137977134032696984995008988151576736973097966896583900844415661581402403769101200819770733
5063012517101063572383154177120542354000573416344584414488263265931605989141305410265705502455114147378037110896991479847192488142468045274244869644098039
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.987564, -0.195353, -1.297386 ], [ -0.639091, 0.392218, -0.303052 ], [ -0.523013, -0.365668, 0.996347 ], [ 0.51341, -1.035163, 1.489287 ], [ 1.848723, -1.127962, 0.923028 ], [ 2.688204, -2.183809, 1.310599 ], [ 3...
[ false, false, false ]
C21H13I2NO6S
C21H13I2NO6S
A21B13C6D2EF
[ "C", "H", "I", "N", "O", "S" ]
[ 0.4772727272727273, 0.29545454545454547, 0.045454545454545456, 0.022727272727272728, 0.13636363636363635, 0.022727272727272728 ]
[ 8, 6, 6, 6, 6, 6, 6, 6, 8, 6, 7, 8, 8, 6, 16, 8, 8, 6, 6, 6, 6, 53, 6, 6, 6, 6, 6, 6, 53, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
44
6
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0060_72" ]
null
data/MD/8802/MD_1326226266573116965188802.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C21H13I2N1O6S1", "data_id": "orbnet_denali", "homo_energy": [-9.140086874496763], "homo_lumo_gap": [8.03348143904382], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [129.999996373332, 129.999996373332, 259.999992746663], "lowdin_charges": [0.137628, -0...
PO_1000724669166860630928124
10007246691668606309281244276674244686911277938263174267910996230953429198974343630099873322891797705602765376789019347440476599130409874813988440899079297
2025-06-17T14:57:18
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-38,398.608441
[ [ -0.6365208069680549, 0.45395858483873425, 0.8841002679735059 ], [ 0.5617229880871809, 0.5558570672059016, -0.7821616763940079 ], [ -0.03597215276694447, -0.21755411603131936, 0.18148750092712967 ], [ -0.08191766686815474, -0.6791701151466982, 0.484436958...
null
null
null
null
null
null
null
1.686329
0.888333
null
CO_3283755753144102102993525
3283755753144102102993525537510159679054013332571473776654381923709143026668010846281894111837600096055580497071482033771895370118079399080264731445739463
11490854446825515628602712889323340708460128109045491732446114280019779972754318841882797082196366260113252424819250164145713544012474391866954561333034508
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.68393, -0.17395, -0.3126 ], [ 0.29151, 0.65823, 0.0604 ], [ 0.4095, 1.16272, 1.39352 ], [ -0.0089, 1.54084, -1.04008 ], [ -1.00428, -0.66563, 0.03962 ], [ -0.82231, -1.74862, -0.4457 ], [ -2.09552, -0.15457, ...
[ false, false, false ]
C2H5IN2O7S
C2H5IN2O7S
A7B5C2D2EF
[ "C", "H", "I", "N", "O", "S" ]
[ 0.1111111111111111, 0.2777777777777778, 0.05555555555555555, 0.1111111111111111, 0.3888888888888889, 0.05555555555555555 ]
[ 7, 16, 8, 8, 6, 8, 8, 1, 1, 1, 8, 7, 8, 8, 6, 53, 1, 1 ]
18
6
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0073_262" ]
null
data/MD/6375/MD_2134771219456030082186375.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C2H5I1N2O7S1", "data_id": "orbnet_denali", "homo_energy": [-9.910305155916477], "homo_lumo_gap": [10.120703592656884], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [63.999989273532, 63.999989273532, 127.999978547063], "lowdin_charges": [-0.045478, 0.6...
PO_1000802269475339417038873
10008022694753394170388734530700193268976580150405401339005326688191848284262988979758842297069022565092998805318924434440655916714428745595090846780126729
2025-06-17T14:54:08
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-34,516.523477
[ [ -0.09859559157587869, 0.296721062264603, -0.12184808467145604 ], [ 0.029089000554481083, -0.09973541311500628, 0.0260741247609662 ], [ 0.211376268891069, -0.13114771408270237, 0.04898646088274003 ], [ -0.036826787521988244, -0.5136642841388874, 0.0259919...
null
null
null
null
null
null
null
0.515638
0.211015
null
CO_4633425552458227713398472
4633425552458227713398472695828067802324483444680890475119136107399247809164552222800906564769340326529587387601761603981038674994875590827477841880447239
12595944866607316553623423712973463242029992508695877606959814251728164382868288597668098200914057677003932472489538960722971419626178973368769125546749743
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.08368, 2.614171, -0.750972 ], [ 1.715885, 1.657752, -0.094139 ], [ 2.582405, 0.731612, 0.379281 ], [ 2.27871, -0.417815, 1.1987 ], [ 2.854751, -0.343847, 2.130103 ], [ 1.216834, -0.453578, 1.436497 ], [ 2.712263,...
[ false, false, false ]
C13H13ClFNO2
C13ClFH13NO2
A13B13C2DEF
[ "C", "Cl", "F", "H", "N", "O" ]
[ 0.41935483870967744, 0.03225806451612903, 0.03225806451612903, 0.41935483870967744, 0.03225806451612903, 0.06451612903225806 ]
[ 8, 6, 7, 6, 1, 1, 6, 8, 6, 1, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 17, 1, 1, 1, 9, 1, 1 ]
31
6
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0026_135" ]
null
data/MD/3161/MD_1684269715925515206003161.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C13Cl1F1H13N1O2", "data_id": "geom_orca6", "homo_energy": [-9.089473696491439], "homo_lumo_gap": [9.284143952109762], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [69.999990582305, 69.999990582305, 139.999981164609], "lowdin_charges": [0.06587, -0.455...
PO_1000840694151686863165225
10008406941516868631652259384968977445137169502398373985224398657775438771320761129786776341156233372928952279185589943349265631740317815567348569908450635
2025-06-17T14:55:53
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-53,950.814226
[ [ -0.12494076205247882, 0.044857474583642795, 0.2453048058677036 ], [ -0.19374955562345858, -0.4322024224734227, 0.03630058550945136 ], [ 0.028695776007440183, 0.10679005792121642, -0.06222455783451336 ], [ 0.0378453044048494, 0.2639910708277133, -0.360010...
null
null
null
null
null
null
null
1.424388
0.244601
null
CO_8768848729645175878998616
8768848729645175878998616162836729158163467922522964702207852778891867113042564886386935983903314191944558200692764528243200160980234382401873712609976251
144623072265625486592828792344760481807024987989891313838382908241475399734561909625300335498056939577613830653630480603914921672073600365769483305030623
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.279308, -3.964081, 1.474855 ], [ 2.319305, -2.46428, 1.282014 ], [ 1.890628, -1.711463, 2.121512 ], [ 2.876641, -2.02194, -0.035733 ], [ 2.17578, -2.434361, -1.171121 ], [ 2.601565, -2.059536, -2.443012 ], [ 1.86...
[ false, false, false ]
C28H34ClFN2O3
C28ClFH34N2O3
A34B28C3D2EF
[ "C", "Cl", "F", "H", "N", "O" ]
[ 0.4057971014492754, 0.014492753623188406, 0.014492753623188406, 0.4927536231884058, 0.028985507246376812, 0.043478260869565216 ]
[ 6, 6, 8, 6, 6, 6, 9, 6, 6, 6, 6, 7, 6, 6, 6, 6, 6, 17, 6, 6, 6, 6, 6, 6, 8, 8, 6, 6, 6, 6, 7, 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, ...
69
6
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0056_60" ]
null
data/MD/6185/MD_9861724479464470631696185.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C28Cl1F1H34N2O3", "data_id": "orbnet_denali", "homo_energy": [-7.679243615778606], "homo_lumo_gap": [7.581881276583419], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [133.000130666358, 133.000130666358, 266.000261332716], "lowdin_charges": [0.005646, ...
PO_1000876241062447925456151
10008762410624479254561512735780161597105460110830919595278501436041687228957838397485078115697607502983215983354838847446684121007357345695448210387251973
2025-06-17T14:57:18
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-58,807.956864
[ [ 0.24946675371180582, 0.030414610022006586, -0.17535495662798603 ], [ -0.31080890887504653, 0.12647637924200184, 0.09783531631394593 ], [ -1.13543693373299, -1.1572165445608944, -1.701312099471526 ], [ 0.46357677395560604, -0.17663197224211105, -0.1477658...
null
null
null
null
null
null
null
3.250794
0.563904
null
CO_9089548522279062553049196
9089548522279062553049196069983687084549148568722750260661346876380622845812725638232469140750141733188159581976038094013420248413955428699319295017180344
10179330859373119584100587136453412526209071813661094484973554534206081509250044839401586359581986171285779946030736761999176947445291129311476785919624007
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.741118, 5.782691, -4.645995 ], [ 1.071065, -6.065356, 0.495364 ], [ 0.412064, -3.171484, -1.735338 ], [ -1.304728, 4.882808, -0.421055 ], [ 3.194772, 2.982358, 4.04666 ], [ -2.643546, -1.026441, 1.281867 ], [ 0.1...
[ false, false, false ]
C26H32ClN3O7
C26ClH32N3O7
A32B26C7D3E
[ "C", "Cl", "H", "N", "O" ]
[ 0.37681159420289856, 0.014492753623188406, 0.463768115942029, 0.043478260869565216, 0.10144927536231885 ]
[ 8, 8, 8, 8, 17, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 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, ...
69
5
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0074_203" ]
null
data/MD/6927/MD_5734369580642521219506927.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C26Cl1H32N3O7", "data_id": "spice", "homo_energy": [-8.355228867395939], "homo_lumo_gap": [8.785495303213233], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [140.999971797439, 140.999971797439, 281.999943594878], "lowdin_charges": [0.035748, 0.062383, ...
PO_1002573291910813334026319
10025732919108133340263196855457057808502763364394363949597859456925346808140543079362305538143059065750617436869450193075256596855818146127318806002969923
2025-06-17T14:57:19
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-24,822.142924
[ [ -2.873335371140789, 2.1619470169688855, 4.2249398762880706 ], [ 4.528136879415847, -1.8581026614385066, 0.9963988119876558 ], [ 2.0664939307570407, -0.25755246238524715, -1.323078524805374 ], [ -1.814194952434025, -1.1137372327973438, -3.4510341670316405...
null
null
null
null
null
null
null
5.54799
2.632188
null
CO_6344397585910173745930450
6344397585910173745930450541072852497989571762297226170413893720950331741240754902461781671741513531406286637023506823302871699226336455169011033137952924
6358757692172485256487057272235382688755285689684818675624063633998509340792543481322892880956638106463040185297159849392223844453835126425296517452902969
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 3.380205, 0.194749, -0.619168 ], [ 4.300878, -0.370357, 0.349177 ], [ 1.946388, -0.073569, -0.108012 ], [ -3.744554, 0.38367, 0.157448 ], [ 3.442128, -0.270355, -1.548118 ], [ -2.69148, 0.249678, 1.649536 ], [ -3.4...
[ false, false, false ]
C4H3FN2O2S
C4FH3N2O2S
A4B3C2D2EF
[ "C", "F", "H", "N", "O", "S" ]
[ 0.3076923076923077, 0.07692307692307693, 0.23076923076923078, 0.15384615384615385, 0.15384615384615385, 0.07692307692307693 ]
[ 6, 6, 6, 6, 1, 1, 1, 7, 7, 8, 8, 9, 16 ]
13
6
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0078_250" ]
null
data/MD/1745/MD_4554344449240528231791745.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C4F1H3N2O2S1", "data_id": "ani2x", "homo_energy": [-10.208297044269322], "homo_lumo_gap": [9.88733874611191], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [40.99998492668, 40.99998492668, 81.999969853361], "lowdin_charges": [-0.240229, -0.1362, -0.121...
PO_1002694301696918451801680
10026943016969184518016809432892742520614708251719621966658689871735638013513276325567152038993800424663360264521825523850824732037160965294361081749254265
2025-06-17T14:54:06
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-34,481.547429
[ [ 0.3881590620559564, -0.39024818637564135, -0.267732694695418 ], [ 1.1553251895112395, 0.6792456027411872, 0.21452520201348876 ], [ -0.5392107156473711, 0.609143698449083, 0.48349922540847096 ], [ -1.3001499393103997, -1.953150644605813, -1.01627148687957...
null
null
null
null
null
null
null
12.80597
1.934745
null
CO_4128443730932185698526977
4128443730932185698526977280150757525472105163925525880800566126764132838393842200460178537396682161888826719646479091392018771037236730971354634082707444
8465309790328240782336427719590738041603400113902729021553614746665353068810517071635584107246612248268369100482768211519929857108425184550748406777918383
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 6.23057, 1.210917, -0.279218 ], [ 5.081749, 1.441509, 0.004347 ], [ 4.723474, 2.404201, 0.648797 ], [ 4.075077, 0.567881, -0.429669 ], [ 2.743212, 0.689861, -0.164913 ], [ 2.150832, -0.366491, -0.786882 ], [ 0.7912...
[ false, false, false ]
C7H12N4O5S
C7H12N4O5S
A12B7C5D4E
[ "C", "H", "N", "O", "S" ]
[ 0.2413793103448276, 0.41379310344827586, 0.13793103448275862, 0.1724137931034483, 0.034482758620689655 ]
[ 8, 7, 8, 6, 6, 7, 6, 6, 16, 8, 8, 7, 6, 6, 8, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
29
5
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0016_180" ]
null
data/MD/0719/MD_1126242671828275300020719.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C7H12N4O5S1", "data_id": "orbnet_denali", "homo_energy": [-10.18622861020356], "homo_lumo_gap": [9.91294466036084], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [68.999996551712, 68.999996551712, 137.999993103424], "lowdin_charges": [0.106513, -0.3753...
PO_1002651474046740629669500
10026514740467406296695009346387365117786079221214866747073713129860480177393601654787120120606845246162165686284499917490061376756155714199403134838199588
2025-06-17T14:55:52
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-44,499.550184
[ [ 0.24717574635672365, -0.08586806432824673, 0.055613736889361165 ], [ 0.207173543347764, -0.10791789811871193, 0.44186267484117464 ], [ -0.3876063776788679, -0.7642427829411894, -1.3675433919067812 ], [ 0.3798187627283501, 1.8062823818604774, 0.5177185541...
null
null
null
null
null
null
null
2.823612
0.623752
null
CO_7389126297279987903105205
738912629727998790310520512764978003016800392646185637808784805229776403186673846621985469905023724214017137429592106588302434618406120102442970789453649
327472116970596105053204305957649913240605107280571673440126461272826914507892511949235248903355560269018426622035558088067542901776130470326377635281126
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -1.000622, -5.460845, 1.611892 ], [ -1.468552, -3.875775, -2.890603 ], [ 1.987413, 0.118099, -0.754632 ], [ 2.150879, 1.4521, 1.180613 ], [ -4.182412, -0.964387, 0.963207 ], [ -1.870064, -4.789781, 1.079225 ], [ -2...
[ false, false, false ]
C18H29N7O2S
C18H29N7O2S
A29B18C7D2E
[ "C", "H", "N", "O", "S" ]
[ 0.3157894736842105, 0.5087719298245614, 0.12280701754385964, 0.03508771929824561, 0.017543859649122806 ]
[ 8, 8, 7, 7, 16, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 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 ]
57
5
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0052_70" ]
null
data/MD/7811/MD_8410984747461763733367811.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C18H29N7O2S1", "data_id": "spice", "homo_energy": [-7.49290004428374], "homo_lumo_gap": [8.065618085938597], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [109.000043055408, 109.000043055408, 218.000086110817], "lowdin_charges": [0.033368, 0.052216, 0....
PO_1002623223167764735996170
1002623223167764735996170742546667396322677685112225556717817304935812687210949534430016939237302320346918261279884263997592394123972315702541245083967305
2025-06-17T14:57:13
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-43,234.244851
[ [ -0.7877082662386555, 0.551926261553371, 0.13576623846050098 ], [ 0.09165258407732199, -0.05097598065847072, -0.09749279392505625 ], [ 0.3350967852914907, -0.41843077015351854, -0.26930029641067127 ], [ -0.16916445965923144, 0.46324577010974466, 0.2177133...
null
null
null
null
null
null
null
2.456931
0.513261
null
CO_3507815317983964569036614
3507815317983964569036614537403611793198703460378952721113929837197610750666699725933900589350095978947014232052729684313988754749803649835256584132655755
8837710018500227374110932282474151979450706215131006997474911528588909488777421404024760164277116466221702415484253142038478064639346947214140109161182083
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.203237, -0.808282, 0.842303 ], [ -2.570452, -0.363578, -0.568298 ], [ 1.986391, 0.47023, 0.079619 ], [ 3.441588, 0.468199, -0.337173 ], [ -1.44205, -2.563151, 0.510342 ], [ -3.082858, -1.239388, 1.339965 ], [ -1...
[ false, false, false ]
C4H8ClFOS2
C4ClFH8OS2
A8B4C2DEF
[ "C", "Cl", "F", "H", "O", "S" ]
[ 0.23529411764705882, 0.058823529411764705, 0.058823529411764705, 0.47058823529411764, 0.058823529411764705, 0.11764705882352941 ]
[ 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 8, 9, 16, 16, 17 ]
17
6
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0059_54" ]
null
data/MD/8662/MD_1019303617709464712298662.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C4Cl1F1H8O1S2", "data_id": "ani2x", "homo_energy": [-8.769386162686807], "homo_lumo_gap": [8.652785373572394], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [48.999983748778, 48.999983748778, 97.999967497556], "lowdin_charges": [-0.329495, -0.576398, -...
PO_1002675168803819113371657
10026751688038191133716579233114760007516184412478658743014409562251013513903228980734274159769828473941850866743983050033464916458602839577004896081035716
2025-06-17T14:57:19
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-73,300.67384
[ [ 0.2951199333616067, -0.2760295423763328, -0.07182001839773124 ], [ 0.6606536458522213, 0.03396833765656262, -0.48157094931464495 ], [ -1.0435648802733257, 0.588099320336438, 0.6158497016404196 ], [ 0.0927269967471105, -0.08552785593237612, -0.05577875030...
null
null
null
null
null
null
null
4.533837
0.455961
null
CO_2490857152433660169810499
2490857152433660169810499502657720080256375562636222191481146837623980285254959854599212305835279550505750874589252243204963520304516271884534521272894898
11987351567631918609354548469537352760112779522510915172806221252318574532718521284487293303176722023124199591859398956524475426531484635719437554550130560
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 6.335533, -2.425546, -2.542916 ], [ 5.587485, -2.260756, -1.356743 ], [ 4.58495, -1.369215, -1.404316 ], [ 4.226977, -0.585749, -2.484852 ], [ 3.142154, 0.29479, -2.406752 ], [ 2.762129, 1.129207, -3.601225 ], [ 3....
[ false, false, false ]
C23H34ClN3O5S2
C23ClH34N3O5S2
A34B23C5D3E2F
[ "C", "Cl", "H", "N", "O", "S" ]
[ 0.3382352941176471, 0.014705882352941176, 0.5, 0.04411764705882353, 0.07352941176470588, 0.029411764705882353 ]
[ 6, 8, 6, 6, 6, 6, 7, 6, 16, 7, 6, 6, 6, 6, 6, 6, 17, 6, 6, 6, 6, 6, 8, 6, 6, 7, 6, 6, 6, 6, 16, 8, 8, 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, 1, 1, 1, ...
68
6
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0079_25" ]
null
data/MD/4118/MD_1147344805250964380874118.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C23Cl1H34N3O5S2", "data_id": "orbnet_denali", "homo_energy": [-7.3651697982853594], "homo_lumo_gap": [6.965815496991746], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [140.99999933359, 140.99999933359, 281.99999866718], "lowdin_charges": [-0.070615, -...
PO_1002724487419400371539335
10027244874194003715393358209310159901645727589677856287863636156487926742696283533708028935979454684642202689465610718794626128391393745500883531836144370
2025-06-17T14:55:46
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-75,637.764727
[ [ 1.8066740123234386, -0.6234788852022317, -0.655691519222124 ], [ -1.0485374455830423, -1.3312103590729956, -0.8215085051578994 ], [ -1.6883725076192129, 1.6312448022305737, 0.3251290803846048 ], [ 7.1792268479225845, -1.3959959415368834, 0.37136518058694...
null
null
null
null
null
null
null
7.323115
2.319252
null
CO_1967733596245128302479181
1967733596245128302479181607628392015136063962083789550324941167790784773632474473207278279339178425539172615845193559990517258214287974771073862673902765
10525982756120064404140864203922072373959548434969229987733448636699698787756973444291038887622923365906399129625704591924112582462561997893646632608293442
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -5.017, 1.667194, 1.559818 ], [ 9.443517, 1.243152, 2.560729 ], [ 9.728951, -0.747239, 1.708111 ], [ -1.12202, 0.200968, 0.288117 ], [ -5.701305, 0.991041, -0.505225 ], [ 2.436467, 0.314702, 1.178931 ], [ -4.705659...
[ false, false, false ]
C19H52N4O24
C19H52N4O24
A52B24C19D4
[ "C", "H", "N", "O" ]
[ 0.1919191919191919, 0.5252525252525253, 0.04040404040404041, 0.24242424242424243 ]
[ 8, 8, 8, 7, 7, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 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...
99
4
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0035_124" ]
null
data/MD/7399/MD_1102319281766248949117399.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C19H52N4O24", "data_id": "spice", "homo_energy": [-7.80749087811145], "homo_lumo_gap": [5.139387267036217], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [192.99996150142, 192.99996150142, 385.99992300284], "lowdin_charges": [0.024672, 0.069575, 0.0717...
PO_1002736006159379155199660
10027360061593791551996608139734364320207114513889095949476296406765867629937818385411275004197810185384133430289033940746116731597989112262440214245608941
2025-06-17T14:57:15
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-49,449.841844
[ [ -0.562045250181637, 4.1665605577864495, 0.9604074273676195 ], [ 1.7883007534858084, -0.5451070783923683, -0.682806066666532 ], [ 2.5368351233721977, -1.717598393716289, 1.0300720898232534 ], [ -4.238138686780586, -1.7283550673985437, 0.703730528518722 ...
null
null
null
null
null
null
null
4.630796
1.857548
null
CO_3366908644598481311872179
336690864459848131187217923267146132350784016755644463934043415859067236802208512811945273598869686994657939321445835392336947418943756544758848484286239
5809483686416889680012275134656465791783096772811841567532672873527838298097345819918114218414996042432398615721281164045685508090362570179208924129958706
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 3.92186, -0.376301, -3.095344 ], [ 3.776576, 1.025414, -2.58499 ], [ 2.80517, 1.710288, -3.329605 ], [ 5.107356, 1.645938, -2.822364 ], [ 3.938119, 1.618848, 0.051849 ], [ 3.29726, 0.944643, -1.096448 ], [ 3.338356...
[ false, false, false ]
C17H10ClF3N6O
C17ClF3H10N6O
A17B10C6D3EF
[ "C", "Cl", "F", "H", "N", "O" ]
[ 0.4473684210526316, 0.02631578947368421, 0.07894736842105263, 0.2631578947368421, 0.15789473684210525, 0.02631578947368421 ]
[ 9, 6, 9, 9, 6, 6, 6, 6, 6, 7, 6, 7, 6, 7, 8, 7, 6, 7, 6, 7, 6, 6, 6, 6, 17, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
38
6
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0067_268" ]
null
data/MD/3887/MD_6844408050981040768273887.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C17Cl1F3H10N6O1", "data_id": "orbnet_denali", "homo_energy": [-8.700105973868768], "homo_lumo_gap": [7.514641941717208], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [102.999965377445, 102.999965377445, 205.999930754889], "lowdin_charges": [0.003796, ...
PO_1002827678192977971559508
10028276781929779715595085588476289023484843061234585968831571777808991899873538993150063234188101454544324319782545261390716743206563377030724563749389477
2025-06-17T14:55:46
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-48,318.222237
[ [ 0.1337646859210711, 0.06958809499773601, 0.06891713986633942 ], [ -0.24831752193440063, -0.06126075403103649, -0.2780615882015474 ], [ -0.37836202698974386, -0.2356286640812207, 0.28470274816628294 ], [ 0.1281510931230046, 0.11029179784594395, 0.06233676...
null
null
null
null
null
null
null
0.663691
0.239117
null
CO_1337083474620379046425613
13370834746203790464256135595828701878399739708302984512322140228059624111505170508587213799500421727498505994316457272113383062351152922876046848443685468
11945525001773938940705229843818929297767274463526396127238523200125787270291354503774335447875759696105476670700824520663425023031327195244594055999067305
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 3.465639, -0.537159, 1.725172 ], [ 2.838488, -0.970204, 0.788378 ], [ 1.644075, -1.830902, 0.958178 ], [ 1.118059, -2.60581, -0.078121 ], [ 0.009611, -3.40626, 0.149077 ], [ -0.581913, -3.43908, 1.405685 ], [ -0.05...
[ false, false, false ]
C16H11ClO4S
C16ClH11O4S
A16B11C4DE
[ "C", "Cl", "H", "O", "S" ]
[ 0.48484848484848486, 0.030303030303030304, 0.3333333333333333, 0.12121212121212122, 0.030303030303030304 ]
[ 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 17, 6, 6, 6, 16, 8, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
33
5
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0032_234" ]
null
data/MD/2255/MD_4616309007303979586142255.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C16Cl1H11O4S1", "data_id": "orbnet_denali", "homo_energy": [-9.157883120956699], "homo_lumo_gap": [8.844707279202256], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [86.000020434109, 86.000020434109, 172.000040868218], "lowdin_charges": [0.109005, -0.3...
PO_1002824922726192233558425
10028249227261922335584255859674858042566048005457905764656407220414908557652081013489451344716673256319920191631284013349552288283133336913972168750381471
2025-06-17T14:55:46
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-77,434.348853
[ [ -0.02187427885341829, 1.2219869060929236, 1.692148327161533 ], [ -0.4799304825303246, -1.402898531290707, -0.6919479845980118 ], [ -0.19751678768057432, 0.3821173805493617, 0.13955738177881374 ], [ -0.7768942569515945, -0.36502391411747953, 0.42465021774...
null
null
null
null
null
null
null
4.595648
1.863285
null
CO_6532328217097922355446068
6532328217097922355446068613589797870446005196475444864556171358186637126907140536277047197293048258423253019527745719173542772347421020511722892606117389
7359463662194270664684223614052005673655121985585005126876823951528534344943338803843402637942780332728830612842128170964826624763068023640153774651696202
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.070553, -3.762733, -2.832937 ], [ 2.962654, 0.251092, -0.850122 ], [ -1.610252, 0.756387, 1.554611 ], [ 0.454768, -2.546185, -1.19144 ], [ 1.924074, -2.790218, -2.086028 ], [ 2.299921, -0.762257, -1.19602 ], [ -2...
[ false, false, false ]
C15H60N2O23S
C15H60N2O23S
A60B23C15D2E
[ "C", "H", "N", "O", "S" ]
[ 0.1485148514851485, 0.594059405940594, 0.019801980198019802, 0.22772277227722773, 0.009900990099009901 ]
[ 8, 8, 8, 16, 6, 6, 6, 6, 6, 6, 6, 6, 7, 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, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, ...
101
5
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0032_237" ]
null
data/MD/7754/MD_3859628843557359338607754.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C15H60N2O23S1", "data_id": "spice", "homo_energy": [-7.266746215035224], "homo_lumo_gap": [6.734246601924381], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [181.999961223687, 181.999961223687, 363.999922447374], "lowdin_charges": [0.018731, -0.011475,...
PO_1002870450843995213509195
10028704508439952135091955376202704380679308556371230272640250669278871450114316550989939712228086951823336290224188124180691796557218067621676817944288171
2025-06-17T14:55:50
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-49,685.675566
[ [ -0.852569953361837, 0.7074571371428362, -1.1556737282819791 ], [ 1.5163097459925607, 0.6097181857826178, 0.20546334824046883 ], [ -0.5192403902500449, -0.14161159051494426, 0.17711703660097555 ], [ 1.9914369960800975, 0.22517049549842588, -0.048437890271...
null
null
null
null
null
null
null
3.318492
1.418594
null
CO_1297733558116759346874408
12977335581167593468744080375694663214959155707370235461179713400218865283972718357973134741462295325770542007304738703895430257231070948625403768791631490
9465909515579615463223641095326943077466472527837866898741712507279379896478769150509649335869472980139430639566889066680842073952835828263356951239722798
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.862169, 4.189244, 3.163114 ], [ 1.959243, 3.88617, 2.093203 ], [ 1.116115, 4.1589, -0.080715 ], [ 1.408848, 4.292913, -1.459855 ], [ 2.808271, 5.785217, 0.767112 ], [ 3.675781, 6.089299, 1.881985 ], [ 3.683544, ...
[ false, false, false ]
C24H34ClNO5
C24ClH34NO5
A34B24C5DE
[ "C", "Cl", "H", "N", "O" ]
[ 0.36923076923076925, 0.015384615384615385, 0.5230769230769231, 0.015384615384615385, 0.07692307692307693 ]
[ 6, 6, 8, 6, 6, 6, 6, 6, 17, 6, 6, 8, 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 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, ...
65
5
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0045_56" ]
null
data/MD/6571/MD_1175899087680671531166571.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C24Cl1H34N1O5", "data_id": "orbnet_denali", "homo_energy": [-9.050643048634667], "homo_lumo_gap": [9.580448734529096], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [121.000011725508, 121.000011725508, 242.000023451016], "lowdin_charges": [-0.579283, 0...
PO_1002866010858544954475879
10028660108585449544758794062278374081299660216414929333168689382401646224567450952884117645549631915842159651112667908372922691276993898657585370625044440
2025-06-17T14:57:16
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-46,389.282578
[ [ 0.23422304187730245, -0.10017779715818569, 0.029296231484855724 ], [ 0.11314181449236677, 0.09561038631507501, 0.07322564060164953 ], [ 0.13309393647794288, 0.11921995424452865, -0.055613274090757364 ], [ 0.07000286539088783, 0.13068136735625882, 0.17330...
null
null
null
null
null
null
null
1.480008
0.259174
null
CO_1840293319888335860445451
1840293319888335860445451332461988961986398175708660178503756944883794800426291741272640493913872099698496704182802704779855968668032543929689528134034531
5251499851071845612505382865414083113489455361290892422697420819837836459811692016288432041315556843564390912326604734644564702424681839436252185688607513
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.908538, 3.297161, -3.097627 ], [ 1.970211, 2.187003, -3.03477 ], [ 1.547512, 1.139655, -1.99874 ], [ 2.144104, 1.535111, -4.408706 ], [ 3.319408, 2.870506, -2.588921 ], [ 3.424234, 3.140455, -1.371565 ], [ 4.1453...
[ false, false, false ]
C28H37N3O6
C28H37N3O6
A37B28C6D3
[ "C", "H", "N", "O" ]
[ 0.3783783783783784, 0.5, 0.04054054054054054, 0.08108108108108109 ]
[ 6, 6, 6, 6, 6, 8, 8, 6, 7, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 6, 6, 6, 6, 7, 6, 6, 6, 6, 6, 7, 8, 8, 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...
74
4
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0070_203" ]
null
data/MD/6940/MD_5635290982664771321256940.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C28H37N3O6", "data_id": "orbnet_denali", "homo_energy": [-7.891574060926744], "homo_lumo_gap": [7.679978323201264], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [136.999905385248, 136.999905385248, 273.999810770496], "lowdin_charges": [-0.050958, -0.5...
PO_1002874980888709912156964
10028749808887099121569640616928254596044285862714305375381426289224840199396732474855248023522032539904722466968950732345917887708930803222773352136470320
2025-06-17T14:57:17
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-61,504.454416
[ [ 0.09883434423337979, 0.172936165436184, 0.028996903632322036 ], [ -0.09218613944545281, 0.14800854708306715, -0.4923172357393478 ], [ 0.2599005482347998, -0.47337535168383127, -0.18296670810905444 ], [ 0.6438172897557916, -1.7151139365448123, -1.50012485...
null
null
null
null
null
null
null
3.972379
0.860406
null
CO_4513353403130910054091209
4513353403130910054091209249365543364133611289964963313276289096608289910242993794028707279054052576216443969977444716977833387637640585319088018375337179
10196735360152777828608283167524172135675152704315683163893071570191815832707446801145026823887852428347662450797616078678124210503896227974472186757527376
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 3.685833, -3.524347, -2.281783 ], [ 1.438558, -3.565955, 1.256295 ], [ 2.153948, 3.424631, 4.034463 ], [ -3.505607, 3.101857, -0.49025 ], [ -4.021125, 0.750402, -0.04516 ], [ 0.773098, 1.894966, -3.053779 ], [ 2.27...
[ false, false, false ]
C11H23N2O13PS
C11H23N2O13PS
A23B13C11D2EF
[ "C", "H", "N", "O", "P", "S" ]
[ 0.21568627450980393, 0.45098039215686275, 0.0392156862745098, 0.2549019607843137, 0.0196078431372549, 0.0196078431372549 ]
[ 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 6, 6, 7, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 15, 16, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
51
6
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0071_212" ]
null
data/MD/4487/MD_1193095803843532593924487.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C11H23N2O13P1S1", "data_id": "spice", "homo_energy": [-9.241041116647166], "homo_lumo_gap": [9.3524173196449], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [118.999975666924, 118.999975666924, 237.999951333848], "lowdin_charges": [0.035655, 0.047126, ...
PO_1002956545116308700819596
10029565451163087008195965472587006044533075711628952150233778791835842478749238847813170513718728372395161088299228379947503153669983677877472632544686576
2025-06-17T14:54:05
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-58,755.583333
[ [ 2.353319279008684, -2.0697593862834873, -3.345424554082553 ], [ -0.7377395410303532, 0.8120306982841845, 1.9601600894150506 ], [ -1.9474264429414347, -1.0883546319946105, 0.16229611700209012 ], [ -0.8853572804035328, 0.45923639153869983, 0.32576475997797...
null
null
null
null
null
null
null
36.784561
8.058507
null
CO_1335019903702577081622791
13350199037025770816227912308217575340824679471553839799513727919570585628683161623019037631305310790029762841422366792036479030820034010446977064298333306
640763050029527519170940058734646886827493761721525692481368944958694998685786067314839978023321272335655163505840034638316124435526063990658933933876940
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -5.218159, 3.058969, -0.579655 ], [ -4.901873, 2.752295, -1.685483 ], [ -4.210365, 3.418668, -0.15497 ], [ -5.931954, 3.83708, -0.669882 ], [ -5.99327, 1.478535, 0.027187 ], [ -6.275298, 1.869779, 1.614785 ], [ -7....
[ false, false, false ]
C18H12N4O6S2
C9H6N2O3S
A9B6C3D2E
[ "C", "H", "N", "O", "S" ]
[ 0.42857142857142855, 0.2857142857142857, 0.09523809523809523, 0.14285714285714285, 0.047619047619047616 ]
[ 6, 1, 1, 1, 16, 8, 8, 6, 7, 7, 6, 7, 6, 8, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 8, 6, 8, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 6, 7, 1, 16 ]
42
5
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0013_301" ]
null
data/MD/6892/MD_1174303124376299817356892.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C18H12N4O6S2", "data_id": "geom_orca6", "homo_energy": [-8.964246898007302], "homo_lumo_gap": [7.819627156278318], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [114.000010535828, 114.000010535828, 228.000021071657], "lowdin_charges": [-0.138143, 0.097...
PO_1002947581795111717523082
10029475817951117175230826288149997859872130348478227221759065356481572061733113459781228986520658853840480789431071373161085045245367076504346020340893975
2025-06-17T14:57:15
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-45,775.326831
[ [ 0.3273195575985252, -0.3621309600450362, 0.28438418846065744 ], [ -0.0792201680727223, 0.07210484522734541, -0.29563255994843174 ], [ 0.08452075474840905, 0.040871390208990006, 0.17450947500088435 ], [ 0.1542490777231008, -0.08122074359287745, 0.05807541...
null
null
null
null
null
null
null
1.173349
0.306674
null
CO_5744040000266819911262255
5744040000266819911262255050590280960077636187303561976623975143796439796686163401255610895008189240120874158538965388939276216295294148220332549629803836
12897111379029287925437031030416621451287004123705852106218264944040868003845560180703779427596147461711942764431100681465842667453592474685723385604375957
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 4.843527, -0.581045, 1.165643 ], [ 4.419818, 0.413479, 0.235475 ], [ 5.033556, 1.63496, 0.25354 ], [ 4.243495, 2.742295, -0.032862 ], [ 4.771439, 4.024866, -0.042763 ], [ 6.118319, 4.227227, 0.230787 ], [ 6.690599,...
[ false, false, false ]
C23H32N2O9
C23H32N2O9
A32B23C9D2
[ "C", "H", "N", "O" ]
[ 0.3484848484848485, 0.48484848484848486, 0.030303030303030304, 0.13636363636363635 ]
[ 6, 8, 6, 6, 6, 6, 6, 6, 6, 7, 8, 6, 6, 8, 6, 6, 8, 6, 6, 8, 8, 6, 6, 8, 6, 6, 8, 6, 7, 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, 1, 1, 1, 1...
66
4
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0067_324" ]
null
data/MD/9004/MD_2098341054535289398029004.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C23H32N2O9", "data_id": "orbnet_denali", "homo_energy": [-7.424136871800164], "homo_lumo_gap": [7.633909446662012], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [127.999941196602, 127.999941196602, 255.999882393205], "lowdin_charges": [-0.071329, -0.1...
PO_1003118885975426054248534
10031188859754260542485340521728298131178908745045637611065176710039529801093504445964845936240760799024944570190238964774681507723231552958162959512169081
2025-06-17T14:55:52
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-50,347.923288
[ [ -1.0653420742640771, 0.40069072265004074, -0.804969522875454 ], [ -0.48917035949961174, -0.1830333511080037, 0.540455283937162 ], [ -0.6959369486084217, 0.5952102208840451, 1.2807153290080222 ], [ 0.6468050661199498, 1.0400671512698314, -0.33354903249413...
null
null
null
null
null
null
null
1.587822
1.257046
null
CO_8367837164462469784910884
8367837164462469784910884682959328962114100736081508127593985686720292419397664143811041807666897558700835037458317427330476209076747376117984466869968762
8998371492545506178830036830375153425455852990486062959730700869810233586135588853036213735224841367596160970980123595953305032466805889908323627946557644
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.127184, -0.485264, 1.023563 ], [ -0.113905, 0.020894, 0.075171 ], [ 0.536497, -0.783681, -1.170184 ], [ -0.915902, -1.316372, 0.466992 ], [ -1.358293, 0.489049, -0.829554 ], [ -0.773956, 0.744323, 1.374301 ], [ 0...
[ false, false, false ]
HF10NS2
F10HNS2
A10B2CD
[ "F", "H", "N", "S" ]
[ 0.7142857142857143, 0.07142857142857142, 0.07142857142857142, 0.14285714285714285 ]
[ 9, 16, 9, 9, 9, 9, 7, 16, 9, 9, 9, 9, 9, 1 ]
14
4
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0052_201" ]
null
data/MD/9837/MD_8971128789540830605449837.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "F10H1N1S2", "data_id": "orbnet_denali", "homo_energy": [-12.613076072786754], "homo_lumo_gap": [11.695372079114968], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [64.99991780824, 64.99991780824, 129.999835616479], "lowdin_charges": [-0.169827, 0.79376...
PO_1003127785878713217020677
1003127785878713217020677549196347465652901412061497865932473023298701039829859996691387205760498778285674412609078891402137399669155680169972993010110167
2025-06-17T14:57:18
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-25,121.958036
[ [ 1.0424763265350874, 1.4454403159270641, -0.3754276781532927 ], [ 0.3105790522351521, -0.07996383400698483, 1.28922244152127 ], [ 0.7125785693367798, 0.7433178582903956, 0.7189893584409499 ], [ -0.3323942471334834, -0.5201484011107286, -0.9871807379748151...
null
null
null
null
null
null
null
3.533155
1.283706
null
CO_6761904567310457892783691
6761904567310457892783691267584779344150784183037769745130280277704896021110751860468365861067441302390420058609644736748456158150148914792756798316309501
5513325540627198749761865292925000789900316116376646104805174057305066122736709051298127188767274895717575555492863061697004628424670899753258596363124963
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.656422, 0.178516, -0.833492 ], [ 1.381062, -0.130232, -0.084847 ], [ 0.092828, 0.028083, -0.610377 ], [ -1.057651, -0.050735, 0.1929 ], [ -2.472118, 0.239998, -0.485709 ], [ -2.612819, 0.725475, -1.756613 ], [ -3...
[ false, false, false ]
C6H7BClNO2
BC6ClH7NO2
A7B6C2DEF
[ "B", "C", "Cl", "H", "N", "O" ]
[ 0.05555555555555555, 0.3333333333333333, 0.05555555555555555, 0.3888888888888889, 0.05555555555555555, 0.1111111111111111 ]
[ 6, 6, 6, 6, 5, 8, 8, 6, 7, 6, 17, 1, 1, 1, 1, 1, 1, 1 ]
18
6
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0075_164" ]
null
data/MD/8767/MD_6504523892298527019388767.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "B1C6Cl1H7N1O2", "data_id": "orbnet_denali", "homo_energy": [-9.475113459228773], "homo_lumo_gap": [9.799718083113449], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [44.00000709163, 44.00000709163, 88.00001418326], "lowdin_charges": [-0.101633, -0.2842...
PO_4902431160996850269929971
4902431160996850269929971262913705310185514928549736169102939805548030096131361451315207258018669576471882653638655957968596295423054471287816291290443955
2025-06-17T14:54:02
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-34,588.955
[ [ 0.3740785173790397, -0.1780052499658294, 0.018960910220340018 ], [ -0.4537250258100092, 0.009959117421681747, -0.26083761256338966 ], [ 0.0060102112015353775, -0.03651804943117701, 0.19315341959967866 ], [ 0.06768367874304006, 0.07415859116487211, -0.111...
null
null
null
null
null
null
null
0.770549
0.246992
null
CO_1782119229328005518522697
1782119229328005518522697285251798797639874611380193045041066674540089080657809273831750267058975802363156365400506155723029620197379369190990264265937464
12432282920554109132400711637161745486509712463888969359636061826563946578275448468641775635847827956079535948789750714680721898230494365288032389767615833
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -5.846918, -0.758515, 0.477924 ], [ -4.879843, -1.925241, 0.350018 ], [ -4.812305, -2.252193, -0.692028 ], [ -5.177532, -2.760602, 0.986031 ], [ -3.569066, -1.570716, 0.810544 ], [ -2.804141, -0.900247, -0.048846 ], [ ...
[ false, false, false ]
C13H18F3N3O4
C13F3H18N3O4
A18B13C4D3E3
[ "C", "F", "H", "N", "O" ]
[ 0.3170731707317073, 0.07317073170731707, 0.43902439024390244, 0.07317073170731707, 0.0975609756097561 ]
[ 6, 6, 1, 1, 8, 6, 8, 7, 1, 6, 7, 6, 8, 7, 6, 8, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 9, 9, 9, 1, 1, 1 ]
41
5
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0006_192" ]
null
data/MD/1497/MD_5813994442807744820681497.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C13F3H18N3O4", "data_id": "geom_orca6", "homo_energy": [-10.322856979431908], "homo_lumo_gap": [11.011087354760203], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [88.000006271567, 88.000006271567, 176.000012543135], "lowdin_charges": [-0.05893, -0.205...
PO_4902669710493462799594032
4902669710493462799594032053128360734869878202195734764409119933275045620383057289786691839228375769976370034257116114465668844725215367480932164788575190
2025-06-17T14:55:52
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-44,483.398658
[ [ 0.189926684889751, 0.22075483117529923, -0.03484199857642988 ], [ 0.1594531966009258, 0.09191072285411621, 0.09509508578076131 ], [ 0.06517793283578803, -0.15078796123137472, 0.15243362164447136 ], [ 0.08073737616222694, 0.20122200472477886, 0.0965163402...
null
null
null
null
null
null
null
3.073485
0.554728
null
CO_7807207016602396308591950
7807207016602396308591950418699084410290898780292019333804214427241590769857508234234502496571801693175165871415698519444602660792811727724498759444588841
7589119923129428953577413068291787242836252538748973701371705917130718099518761754355440792708416503373758147826681561161254364044897724224695376926508612
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -1.985862, -0.069337, -0.165194 ], [ -1.400154, -0.78021, 0.821614 ], [ -3.199896, -1.757257, 0.300113 ], [ 1.525611, -0.008065, -0.569694 ], [ 2.802541, -0.312125, 0.095024 ], [ -0.470727, -0.58331, 1.339042 ], [ ...
[ false, false, false ]
C5H5ClN2OS2
C5ClH5N2OS2
A5B5C2D2EF
[ "C", "Cl", "H", "N", "O", "S" ]
[ 0.3125, 0.0625, 0.3125, 0.125, 0.0625, 0.125 ]
[ 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 7, 7, 8, 16, 16, 17 ]
16
6
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0053_229" ]
null
data/MD/2104/MD_1188627881019092995022104.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C5Cl1H5N2O1S2", "data_id": "ani2x", "homo_energy": [-9.043894624900624], "homo_lumo_gap": [7.518587592690743], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [52.99999845174, 52.99999845174, 105.99999690348], "lowdin_charges": [-0.701211, -0.139995, -0....
PO_4902897901242387501357229
4902897901242387501357229833342052762862051747275124581625796327196898615272293189218529939528790575553528934595695829296304259043862899681521791150616351
2025-06-17T14:57:19
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-74,099.164233
[ [ -0.18379810008977332, 0.00018763912281316388, 0.1114854582893153 ], [ -0.08948272711230498, -0.12135258163297215, -0.07739103372424683 ], [ -0.24655425925386806, 0.03867412528221376, 0.15712449687066632 ], [ 0.9366646762844016, -0.02822845226172189, 0.13...
null
null
null
null
null
null
null
1.111269
0.395454
null
CO_1255005156996274654398069
1255005156996274654398069658634515361168094725532045996042509557433693727643443462705537092755825393999114710799664599784032470995666811037227331886489416
5164314111521957661421951943826444409869087436307178051323419199665864621735316351219824483807756695886314318947706782620677962731128043883302338780434211
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 8.810379, 3.782723, 3.353926 ], [ 8.635492, 3.015298, 4.664968 ], [ 9.349598, 1.659107, 4.637743 ], [ 8.896913, 0.78995, 3.483261 ], [ 9.638649, 0.229849, 2.727766 ], [ 7.55177, 0.770099, 3.388789 ], [ 6.830204, ...
[ false, false, false ]
C15H19KN5O7PS
C15H19KN5O7PS
A19B15C7D5EFG
[ "C", "H", "K", "N", "O", "P", "S" ]
[ 0.30612244897959184, 0.3877551020408163, 0.02040816326530612, 0.10204081632653061, 0.14285714285714285, 0.02040816326530612, 0.02040816326530612 ]
[ 6, 6, 6, 6, 8, 8, 6, 6, 8, 15, 8, 8, 8, 6, 6, 8, 6, 7, 6, 16, 6, 7, 6, 6, 7, 7, 6, 7, 6, 19, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
49
7
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0077_178" ]
null
data/MD/9285/MD_1265608613405769924959285.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C15H19K1N5O7P1S1", "data_id": "orbnet_denali", "homo_energy": [-7.856117624936994], "homo_lumo_gap": [6.722545705933903], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [125.000142130095, 125.000142130095, 250.000284260191], "lowdin_charges": [-0.129963...
PO_4902979631398591714722125
4902979631398591714722125190376224984763984602274164980527872776025682489460520004619380408833513884131198079587990764156973991105416388978661448829719371
2025-06-17T14:54:06
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-42,557.323409
[ [ -0.2710991945836976, 0.3718640774818553, -0.18556629928874657 ], [ 0.2500156328559296, -0.9812535734116308, -1.1746586526076503 ], [ 0.16413296466062915, 0.42171412055931284, -0.19602647333215797 ], [ 0.23937121354613303, -0.013723778375442927, 0.0765588...
null
null
null
null
null
null
null
2.079473
0.526749
null
CO_4187972341686478975422048
4187972341686478975422048320760773562922085475579631902186643679191811327341537806943309383857280839545100978355461831710863809372768642672179970909606849
2201948941742755935092155444858210637488822831905896052618559936870871144308920436941888470015010366205285768590995615891507266399279122495922682088373627
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -1.703495, 3.362313, 1.69299 ], [ -0.823967, 0.101098, -3.094485 ], [ 0.037199, -1.791641, 2.725286 ], [ -1.572484, -1.365643, -6.535123 ], [ 2.088838, -0.651001, -4.08485 ], [ -0.820406, 2.534452, 1.836365 ], [ -0...
[ false, false, false ]
C11H22N2O3S2
C11H22N2O3S2
A22B11C3D2E2
[ "C", "H", "N", "O", "S" ]
[ 0.275, 0.55, 0.05, 0.075, 0.05 ]
[ 8, 8, 8, 16, 16, 6, 6, 6, 7, 7, 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 ]
40
5
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0018_317" ]
null
data/MD/3731/MD_9870252443269949111633731.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C11H22N2O3S2", "data_id": "spice", "homo_energy": [-9.336389813276549], "homo_lumo_gap": [9.467575905300023], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [78.999987023803, 78.999987023803, 157.999974047606], "lowdin_charges": [0.038558, 0.05433, 0.04...
PO_4904398249682279672294914
4904398249682279672294914945087011157008656534274245987886039358755718746091452540981516236414211194455848744347565481251866356567579173185309281759591901
2025-06-17T14:55:53
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-24,261.73442
[ [ 0.8568922352111273, 0.7212912158521881, 0.02538429773094741 ], [ -2.636206725362539, -2.176438269695654, -0.044021094662416126 ], [ 1.8283809123484773, 1.802356666992589, 0.04030050242015149 ], [ -0.5797928567289772, -1.0002405031979185, -0.2608317504477...
null
null
null
null
null
null
null
3.418831
0.702786
null
CO_2948698135336983995192968
2948698135336983995192968316383382038322502202752728455357166553652308634333665035192533523380210792864448128823349871119968739192775261593604090950995738
1669706653165811807127584132776785558312806335297027649145127687944541268856803032335408323066376568711251947808109266013672396129869242336661518795719943
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -1.093412, -3.695305, 0.094627 ], [ -1.807935, -2.692074, 0.09162 ], [ -1.422943, -1.444613, 0.083804 ], [ -0.090915, -0.87398, 0.062146 ], [ 1.063521, -1.477329, 0.098009 ], [ 2.160853, -0.707455, -0.046272 ], [ 3...
[ false, false, false ]
C15H9N3O2
C15H9N3O2
A15B9C3D2
[ "C", "H", "N", "O" ]
[ 0.5172413793103449, 0.3103448275862069, 0.10344827586206896, 0.06896551724137931 ]
[ 8, 7, 6, 6, 7, 6, 6, 6, 6, 6, 6, 7, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 8, 1, 1, 1, 1, 1 ]
29
4
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0056_92" ]
null
data/MD/5630/MD_1142075691187120126505630.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C15H9N3O2", "data_id": "geom_orca6", "homo_energy": [-7.018415106176848], "homo_lumo_gap": [5.364615909159904], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [67.999989039134, 67.999989039134, 135.999978078268], "lowdin_charges": [-0.075994, -0.076249,...
PO_4904476114929922770720040
4904476114929922770720040378165219386006369522852194522003679830591557908693963744491864664474291048863515697454918071855375877960440300354660625563187192
2025-06-17T14:54:08
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-65,220.049712
[ [ -0.5969658730986482, 0.5412492406530391, 0.17144729090564623 ], [ 0.6966759351345789, -0.3321181620552746, -0.08368704877467108 ], [ -0.27293624793050497, 0.3230832534454101, 0.1333346945960605 ], [ 0.40824812100619445, -0.4849245422640849, 0.22745816041...
null
null
null
null
null
null
null
1.357494
0.471499
null
CO_3920682696047284480023360
3920682696047284480023360521756664216176065708604667846824374106191865371370795237483806704656652810458639715480273655484275761680873659104520516358647538
12234564517043563815388232901310986016116009711918503841628956073845024735177398852883064175569522933644847731228200531544150672610810669468529864667376441
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 7.46681, -1.792456, 1.391294 ], [ 6.374597, -0.961139, 1.125413 ], [ 5.835348, -0.98952, -0.151702 ], [ 6.33909, -1.798579, -1.15648 ], [ 7.406506, -2.639586, -0.860932 ], [ 4.533422, 0.109395, -0.566511 ], [ 4.475...
[ false, false, false ]
C29H23F6NO3S
C29F6H23NO3S
A29B23C6D3EF
[ "C", "F", "H", "N", "O", "S" ]
[ 0.4603174603174603, 0.09523809523809523, 0.36507936507936506, 0.015873015873015872, 0.047619047619047616, 0.015873015873015872 ]
[ 6, 6, 6, 6, 6, 16, 8, 8, 8, 6, 6, 6, 6, 7, 6, 6, 6, 6, 6, 6, 6, 9, 9, 9, 6, 6, 6, 6, 6, 6, 6, 6, 9, 9, 9, 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 ]
63
6
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0027_98" ]
null
data/MD/4192/MD_4506730132766996072524192.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C29F6H23N1O3S1", "data_id": "orbnet_denali", "homo_energy": [-7.810320862257984], "homo_lumo_gap": [8.320398293284748], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [148.99995152984, 148.99995152984, 297.999903059679], "lowdin_charges": [-0.03243, -0....
PO_4904586767588198367781457
490458676758819836778145794488694885937095394770903543958301313631184356442287114896267695178939805404257431663623711542425559464466720748780700874861866
2025-06-17T14:57:19
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-73,256.395953
[ [ 0.20767778813765328, -0.3858004861047173, -0.19572848245336866 ], [ -0.7584907619385154, 0.009612378423290636, 0.1554397556865809 ], [ -0.5664458992611734, 0.04653121144537085, -0.23652639052848637 ], [ 1.2332811460645425, 1.3567398727214066, -0.41934325...
null
null
null
null
null
null
null
2.326146
0.623151
null
CO_4769813066825350562209522
4769813066825350562209522065662095848066620212167482646455822143830654320581184389083466491099477219515504404750390669780695448293674228763567669786582231
3442665500763214378427490460415995161432570434136943845694989575829015173907191104983618672996228191436672330654814129095521525125111578611896978742683968
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.831779, -1.277128, 1.310426 ], [ 1.245413, 2.187798, -3.202586 ], [ 2.858912, -5.055113, 1.108944 ], [ -4.489194, -2.285463, 0.232038 ], [ -2.481486, -2.236494, 1.659397 ], [ 0.800924, 7.240086, -4.192689 ], [ 0....
[ false, false, false ]
C17H25N7O6S3
C17H25N7O6S3
A25B17C7D6E3
[ "C", "H", "N", "O", "S" ]
[ 0.29310344827586204, 0.43103448275862066, 0.1206896551724138, 0.10344827586206896, 0.05172413793103448 ]
[ 8, 8, 8, 8, 8, 7, 7, 8, 16, 16, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 6, 6, 6, 6, 6, 6, 16, 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 ]
58
5
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0077_138" ]
null
data/MD/7789/MD_1188856744396078494547789.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C17H25N7O6S3", "data_id": "spice", "homo_energy": [-8.461652598137238], "homo_lumo_gap": [8.700895104063475], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [136.000007152718, 136.000007152718, 272.000014305435], "lowdin_charges": [0.049642, 0.062844, 0...
PO_4912542379993240311430226
4912542379993240311430226744520086592639815121392397699578964003496461083610118777388700247572577794583272687925889686719633628799527164388716171400451368
2025-06-17T14:57:13
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-34,582.488457
[ [ -0.15901220095355786, -0.14512551746957228, -0.3698685927463421 ], [ -0.023588639148147825, 1.2589855975851951, -0.808252821859181 ], [ -0.05080798476528613, -0.033564365897499795, 0.13193771129941342 ], [ 0.6165491445969843, -1.2145754949852396, 0.69684...
null
null
null
null
null
null
null
1.530007
0.827032
null
CO_3363370952866152291636460
336337095286615229163646080686504690176338793388074909198591009287892931908145104115477117414227620433725285724567582311855699404011245737908139135736281
2611665286152616824274247433911540647151114991608208659443748764257638357154666026128241180631301588316855520859739922460760965431270408897739278080770582
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.495687, -0.298617, 0.444585 ], [ 0.904713, 1.294532, -0.205502 ], [ 1.027835, 1.620231, -1.838397 ], [ 1.187421, -1.293941, 1.770859 ], [ 2.322181, -1.995348, 0.678728 ] ]
[ false, false, false ]
Cl2MgO2
Cl2MgO2
A2B2C
[ "Cl", "Mg", "O" ]
[ 0.4, 0.2, 0.4 ]
[ 12, 8, 17, 8, 17 ]
5
3
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0059_343" ]
null
data/MD/0897/MD_7176614917260404978360897.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "Cl2Mg1O2", "data_id": "orbnet_denali", "homo_energy": [-9.7093218587405], "homo_lumo_gap": [8.381106895505111], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [30.999985447803, 30.999985447803, 61.999970895606], "lowdin_charges": [0.778654, -0.939732, 0...
PO_4912830698770042025425603
4912830698770042025425603196572354983070630709586811482989615893468597846838867392270505615166111850710516296710860689301093425238196372922489152968455351
2025-06-17T14:55:52
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-54,714.348591
[ [ -0.29106772020867555, -0.08666063264831231, -0.5940264848996222 ], [ 0.7487573359692937, -0.0934897402682636, 1.3388429364912358 ], [ -0.09326075780350969, -0.08812533880731754, -0.2724325173612866 ], [ 0.010632592234365773, 0.05770882616882862, -0.42811...
null
null
null
null
null
null
null
3.205258
0.895826
null
CO_8055000831310734240337150
8055000831310734240337150551449779732120622295328273177993478726131827613080832437373860735534721981758559858302071149633406491878104578824431405915909621
8485571210802132195426575520124280189738885795273164309878962724334205423569270792373236655336432085978899099906000847353113733105473646736595775136762657
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.683798, -1.344351, -8.045117 ], [ 0.296238, 0.640396, -4.164804 ], [ -2.836472, -2.54944, 2.854121 ], [ -1.443962, 1.547963, 6.083007 ], [ -1.888584, 2.641166, -0.594714 ], [ 3.609779, -2.655758, -4.668687 ], [ 1...
[ false, false, false ]
C14H23N4O12P
C14H23N4O12P
A23B14C12D4E
[ "C", "H", "N", "O", "P" ]
[ 0.25925925925925924, 0.42592592592592593, 0.07407407407407407, 0.2222222222222222, 0.018518518518518517 ]
[ 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 6, 6, 6, 6, 6, 6, 6, 6, 15, 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_neutral_validation_data0053_46" ]
null
data/MD/8477/MD_7029473192595637604188477.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C14H23N4O12P1", "data_id": "spice", "homo_energy": [-9.286592976851956], "homo_lumo_gap": [9.293912839692512], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [123.000013843043, 123.000013843043, 246.000027686085], "lowdin_charges": [0.060655, 0.09296, 0...
PO_4913271542900715832537593
4913271542900715832537593174563721611760527928278381873864065573993087220508038015071604012773099392700308209984505541738474877391954845529248645891067129
2025-06-17T14:57:14
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-50,549.450725
[ [ -0.31600644572828396, 0.12628735172337724, -0.23913883722495116 ], [ 0.5662970323769463, 0.09691861512392394, 0.06180217697543215 ], [ -0.06780421206830015, -0.1994073713992229, -0.024323460486870792 ], [ -0.032946324073139306, 0.12697465907210861, 0.064...
null
null
null
null
null
null
null
0.91031
0.280507
null
CO_5997075777337142266804610
599707577733714226680461018208053438043740417878393631093006823712760987213683667665170185409407205886306087213925207505171594431343730712144055139658055
9345695741467348594745981116384015221154839330992421625600121094390315819038306498118734332130081498649240582533123541830589624789818611677370862787183969
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 8.099422, -1.213926, 0.624348 ], [ 7.45662, -0.821672, -0.698318 ], [ 7.867262, 0.130656, -1.04989 ], [ 7.606699, -1.594954, -1.454769 ], [ 6.040225, -0.696376, -0.574305 ], [ 5.576289, 0.465949, -0.096364 ], [ 6.2...
[ false, false, false ]
C16H16F3N3O5S
C16F3H16N3O5S
A16B16C5D3E3F
[ "C", "F", "H", "N", "O", "S" ]
[ 0.36363636363636365, 0.06818181818181818, 0.36363636363636365, 0.06818181818181818, 0.11363636363636363, 0.022727272727272728 ]
[ 6, 6, 1, 1, 8, 6, 8, 6, 6, 6, 6, 6, 6, 1, 1, 7, 6, 7, 1, 6, 7, 6, 8, 6, 1, 1, 1, 1, 6, 9, 9, 9, 6, 8, 8, 6, 1, 1, 1, 16, 1, 1, 1, 1 ]
44
6
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0063_56" ]
null
data/MD/1298/MD_6776361757584096599391298.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C16F3H16N3O5S1", "data_id": "geom_orca6", "homo_energy": [-8.65101663348081], "homo_lumo_gap": [9.012084514638138], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [107.999987710518, 107.999987710518, 215.999975421037], "lowdin_charges": [-0.060941, -0.2...
PO_4913237886104902590099294
4913237886104902590099294815021522889584153637107695780190948678008135256999890929869413094263938952393758814936730122663763430479510103231694856990977904
2025-06-17T14:57:15
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-53,382.240945
[ [ 0.08935977694989163, -0.01835068455017728, -0.010926675036056231 ], [ -0.1688579327173051, 0.07412886921009382, 0.0012168003735620436 ], [ -0.03431939610858933, -0.8325148843979457, 0.1497909901946245 ], [ 0.3451570499191394, 0.4653131943171174, -0.13979...
null
null
null
null
null
null
null
0.862889
0.311928
null
CO_5955303246708623711390780
5955303246708623711390780721748168944623412534799116594323725009536191434004402434382025183132175288823777717632185446099959328919042434126378803424961818
3218544148683300896897134296127535938488203235216098027456656935017284507558303688915702704556831806490960200235795518732063842407127555700915970288868309
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -4.00039, -3.337739, 1.012221 ], [ -4.025778, -1.865934, 0.815701 ], [ -5.137086, -1.228343, 0.88513 ], [ -5.154908, 0.0868, 0.696275 ], [ -4.080591, 0.864925, 0.381338 ], [ -4.224237, 2.472244, 0.124346 ], [ -2.87...
[ false, false, false ]
C11H12N8O4S2
C11H12N8O4S2
A12B11C8D4E2
[ "C", "H", "N", "O", "S" ]
[ 0.2972972972972973, 0.32432432432432434, 0.21621621621621623, 0.10810810810810811, 0.05405405405405406 ]
[ 6, 6, 7, 7, 6, 16, 7, 6, 8, 7, 6, 8, 6, 6, 8, 7, 7, 6, 16, 7, 7, 6, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
37
5
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0066_138" ]
null
data/MD/8173/MD_1074824199799762934898173.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C11H12N8O4S2", "data_id": "geom_orca6", "homo_energy": [-8.795019288321761], "homo_lumo_gap": [8.596539438660027], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [98.999997473485, 98.999997473485, 197.99999494697], "lowdin_charges": [-0.020194, -0.23461...
PO_4913581280086385334245360
4913581280086385334245360694625840874976181336747768242689586670496626085898906030665764252570144809000836629411268523687988329090827913082923423479244324
2025-06-17T14:55:53
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-32,218.012571
[ [ 0.8219686812362922, -1.0927103896095764, -0.8315793113093016 ], [ 0.9001866332214209, -0.41571254826504866, 0.48984244591648435 ], [ -0.5197960571070247, -0.1951561034245845, -0.20125923430135242 ], [ 0.33207496751891863, 0.5573086093157316, 0.0476674334...
null
null
null
null
null
null
null
1.770575
0.765709
null
CO_5495677319036778096317621
5495677319036778096317621923160838226727494471741996370186279890786913660842528585165128258732739089597052115425532552419957444263733878022395856651380581
10193912647218736235471509147548555884409911895783555019178450203110878328010969716529183687528899720058134455068088985779825867500783810965462750193929600
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 3.098325, 2.019363, 1.141012 ], [ 2.852893, 0.804514, 0.531026 ], [ 3.922576, 0.117768, 0.060946 ], [ 3.654013, -1.088623, -0.441539 ], [ 2.36719, -1.627211, -0.464224 ], [ 2.112673, -3.515422, -1.379161 ], [ 1.322...
[ false, false, false ]
C12H8IN5O2
C12H8IN5O2
A12B8C5D2E
[ "C", "H", "I", "N", "O" ]
[ 0.42857142857142855, 0.2857142857142857, 0.03571428571428571, 0.17857142857142858, 0.07142857142857142 ]
[ 7, 6, 7, 6, 6, 53, 6, 6, 6, 7, 6, 6, 6, 6, 6, 7, 8, 8, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1 ]
28
5
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0054_239" ]
null
data/MD/2794/MD_1332374585075495907202794.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C12H8I1N5O2", "data_id": "orbnet_denali", "homo_energy": [-8.4363732205206], "homo_lumo_gap": [8.37936536679955], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [77.999988114465, 77.999988114465, 155.999976228931], "lowdin_charges": [0.15152, -0.437414,...
PO_4915590040645539644531804
4915590040645539644531804085490185354294083651118689848273546742106337187154068751738951495973363163375103953646332153204241248777286444958291132452145387
2025-06-17T14:57:15
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-56,897.67158
[ [ -0.4162438410622275, -0.23465503866292958, -0.4116170891536944 ], [ 0.32520194545367204, 0.2890208134060719, -0.5315136549569996 ], [ -0.11600252692874437, -0.10694689522584239, 0.03135650802490292 ], [ 0.25605741720665853, -0.21026709490392734, -0.08222...
null
null
null
null
null
null
null
0.686874
0.210756
null
CO_2988493660612457983369716
2988493660612457983369716742412901222302345045129900008434576876741709049892412023722643990820437887820832182981912756015850819087952643527933489022972464
1287808418335721942476128381538870062699041011115366562018989727988667592776210894406986599639887499260333361810413560020167279280933730296866945804617456
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.805845, 0.230786, 1.10773 ], [ 3.342633, 1.155119, -0.928927 ], [ 3.687192, -0.837655, 0.442203 ], [ 4.895666, -0.491509, 0.732487 ], [ 5.208717, 0.823637, 0.436189 ], [ 6.396195, 1.243834, 0.97507 ], [ 4.513864,...
[ false, false, false ]
C16H22Cl2N10
C8ClH11N5
A11B8C5D
[ "C", "Cl", "H", "N" ]
[ 0.32, 0.04, 0.44, 0.2 ]
[ 6, 6, 6, 7, 6, 7, 7, 6, 7, 7, 6, 6, 6, 17, 6, 7, 6, 7, 7, 6, 7, 7, 6, 6, 6, 6, 17, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
50
4
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0068_244" ]
null
data/MD/1467/MD_9444170775667857558891467.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C16Cl2H22N10", "data_id": "orbnet_denali", "homo_energy": [-8.352290037705307], "homo_lumo_gap": [8.694500428347748], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [111.00001272908, 111.00001272908, 222.000025458161], "lowdin_charges": [-0.56536, -0.54...
PO_4914185655810944776234329
4914185655810944776234329867023575642956198891893975818750904787996206412468198632107272910941548844003978531464493016708521503684578753475096800032520833
2025-06-17T14:57:19
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-27,484.279829
[ [ -3.8282155433609875, 4.247903120256264, -0.17301288716028299 ], [ -4.88872373763029, -1.5811038130975184, 1.9254805331485596 ], [ -8.33194756115776, -12.233425306210098, 2.157433702140354 ], [ 5.798317369539043, 7.067426583738543, -1.2874522368616803 ]...
null
null
null
null
null
null
null
23.856303
7.85511
null
CO_8440396063132000812436016
8440396063132000812436016908320639445535766824626658686493176882537934495352366048925743257387383972603888000728779819258924795741030506711123502916604730
11690512024672171534504342291893744424776848457810202829394144589556981634193687756243520339273647110753523447228401022500348607943769736766344062863450249
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -3.998988, -1.863516, 0.309277 ], [ -3.209109, -0.719165, 0.089175 ], [ -1.874044, -0.698584, 0.082266 ], [ -1.29017, 0.304149, -0.08754 ], [ -1.977722, 1.375623, -0.416034 ], [ -3.443134, 1.431072, -0.203542 ], [ ...
[ false, false, false ]
C10H8ClN3
C10ClH8N3
A10B8C3D
[ "C", "Cl", "H", "N" ]
[ 0.45454545454545453, 0.045454545454545456, 0.36363636363636365, 0.13636363636363635 ]
[ 7, 6, 7, 6, 6, 6, 7, 1, 1, 6, 6, 6, 6, 6, 6, 1, 1, 17, 1, 1, 1, 1 ]
22
4
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0077_110" ]
null
data/MD/1349/MD_3386367457530779376431349.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C10Cl1H8N3", "data_id": "geom_orca6", "homo_energy": [-8.575532248649216], "homo_lumo_gap": [9.11034482957213], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [53.000003117036, 53.000003117036, 106.000006234072], "lowdin_charges": [0.095205, -0.35732, 0...
PO_4914694245055954479038154
4914694245055954479038154673305215499130236718688365424861281707130472824386439097427455474227174107926558537529338813133085331561092025596430877101187345
2025-06-17T14:55:50
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-39,738.001142
[ [ -0.23023983713840673, -0.019048122046125472, -0.2663448131046459 ], [ 0.7039614650220253, -0.355453084724398, 0.45976927841995846 ], [ 0.026758758162208865, 0.32210186329498824, -0.27888223297024434 ], [ 0.6292719410144441, 0.07094476339378417, -0.066167...
null
null
null
null
null
null
null
2.134814
0.525379
null
CO_1054174777871067558793162
10541747778710675587931624833901174159362102532237312300250623792921912369510437299650068712477914872549372907509725484459257557864285621481839843280784070
5023916514296090423445592369402091391788375282877087507535057301226744343672593364571548589172440166083008069565947070839934886752743253964630147594134238
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.995884, -4.938458, -1.078832 ], [ -1.419298, 3.788471, -1.934796 ], [ 2.889158, -3.78395, 2.230097 ], [ -6.535876, 0.928765, -0.323572 ], [ -2.304705, 0.53248, -2.453538 ], [ 2.363017, 7.179959, -0.794494 ], [ -...
[ false, false, false ]
C21H26F2N4O3
C21F2H26N4O3
A26B21C4D3E2
[ "C", "F", "H", "N", "O" ]
[ 0.375, 0.03571428571428571, 0.4642857142857143, 0.07142857142857142, 0.05357142857142857 ]
[ 8, 8, 8, 9, 9, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 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, 1, 1, 1, 1, 1, 1, 1 ]
56
5
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0045_278" ]
null
data/MD/8387/MD_4245670783316227914908387.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C21F2H26N4O3", "data_id": "spice", "homo_energy": [-9.08324228909186], "homo_lumo_gap": [9.226210911263884], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [110.999956509857, 110.999956509857, 221.999913019714], "lowdin_charges": [0.037238, 0.08284, 0.0...
PO_4917064864941992696039487
4917064864941992696039487360486276529706054688299126928662560954616748048959628320998482950242137273505296504830727961280638234606892599364511852223356294
2025-06-17T14:55:51
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-36,480.484046
[ [ -0.11012801856226077, -0.057100760225483695, -0.26430983622160725 ], [ 0.10378726631346778, 0.035794540947213946, 0.04800465935578148 ], [ -0.34442536532650897, 0.15005164865270612, 0.30159129766080955 ], [ -0.06600274279191932, 0.47209478794707704, 0.08...
null
null
null
null
null
null
null
0.488209
0.210298
null
CO_1230969051019971013764570
12309690510199710137645700081691907388824027676549269397657435925359480636787337203405723750137581544986185765222766769728658170488524729612005919570496073
12264196012410587748342081167669529455464292655690071360707147427221996768403491697835039496381243905395858473528808065058860278059297858226511837410320816
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.770798, -0.873699, 0.865228 ], [ 2.49988, -0.677026, -0.429015 ], [ -2.431289, 0.217688, 0.192459 ], [ -1.191811, 0.368404, -0.604342 ], [ -0.402098, 1.440324, -0.629813 ], [ 3.289505, -0.075324, 1.734288 ], [ 1....
[ false, false, false ]
C5H6F2O2S2
C5F2H6O2S2
A6B5C2D2E2
[ "C", "F", "H", "O", "S" ]
[ 0.29411764705882354, 0.11764705882352941, 0.35294117647058826, 0.11764705882352941, 0.11764705882352941 ]
[ 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 8, 8, 9, 9, 16, 16 ]
17
5
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0048_185" ]
null
data/MD/1177/MD_3533171522937397971191177.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C5F2H6O2S2", "data_id": "ani2x", "homo_energy": [-9.487957233432272], "homo_lumo_gap": [8.885714837940977], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [50.999986505383, 50.999986505383, 101.999973010767], "lowdin_charges": [-0.355067, -0.630213, -0....
PO_4917181737717056633015355
4917181737717056633015355365226621027534220236721394187422829463909532767848223248223643484215167911240420540710482080426058610313230552233003006624204439
2025-06-17T14:54:08
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-38,657.930624
[ [ 0.011526462026599599, -0.11997930390925379, -0.21460958562558424 ], [ 0.2289267746552513, 0.32245420729869223, 0.12559917019950534 ], [ 0.3174689407384043, 0.2039000659788511, 0.19653318638126757 ], [ 0.08750554863267598, -0.2558630417930565, -0.09678579...
null
null
null
null
null
null
null
1.315271
0.392226
null
CO_8214894968385256856458249
8214894968385256856458249050118672597015470508095527163745257108014369583778913753603199471262331469775297059348080994228962198255285249762071088074799826
10414162909910821833498560451663364176441849493344749837448979582494106939780071670631595883287988857597553792901816011274889778838346209758126871595661751
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.098584, 0.438438, -1.220402 ], [ 1.627047, 1.108346, -0.37128 ], [ 2.853911, 0.861388, 0.163051 ], [ 3.640651, -0.233204, -0.145117 ], [ 4.839571, -0.539687, 0.433596 ], [ 5.312548, -1.628031, -0.086966 ], [ 4.44...
[ false, false, false ]
C10H8ClN5O4
C10ClH8N5O4
A10B8C5D4E
[ "C", "Cl", "H", "N", "O" ]
[ 0.35714285714285715, 0.03571428571428571, 0.2857142857142857, 0.17857142857142858, 0.14285714285714285 ]
[ 8, 6, 7, 7, 6, 7, 7, 6, 1, 1, 1, 6, 8, 6, 6, 6, 6, 6, 6, 17, 1, 7, 8, 8, 1, 1, 1, 1 ]
28
5
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0026_93" ]
null
data/MD/4464/MD_6525885488884881352334464.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C10Cl1H8N5O4", "data_id": "geom_orca6", "homo_energy": [-9.56251643113904], "homo_lumo_gap": [8.971947720252198], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [75.999993297987, 75.999993297987, 151.999986595974], "lowdin_charges": [0.105534, -0.501739...
PO_4917382228171637031930311
4917382228171637031930311118183369536295215590624274918840272084540102920790984341935746338363117283081941717179953797772332248308200923506586538216504686
2025-06-17T14:55:50
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-52,191.189665
[ [ -0.30952541408046813, -0.15533449471524666, -0.09449339617373559 ], [ 0.49074336053190953, 0.5884717703683743, 0.12939530145832587 ], [ 0.035509816961733956, -0.747800422722807, 0.052836071091334674 ], [ -0.5297740978493958, 0.4628627785540547, -0.206091...
null
null
null
null
null
null
null
0.983044
0.234781
null
CO_1682918573481384437305862
168291857348138443730586249172286288615111873885567026302407839856013877897938761932529026236668787161510545668469996028841882322166983529429299529689333
9237268956166227933024680203867751969916579281626381172135432143852179763709997240489815168418477075289325236092987771229181500420713443380302062077688204
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 7.008746, -1.616434, 1.784538 ], [ 5.942448, -1.236791, 1.40571 ], [ 4.898546, -2.097417, 1.104766 ], [ 3.802709, -1.373787, 0.697551 ], [ 2.552301, -1.763737, 0.309455 ], [ 1.624635, -0.748745, -0.055986 ], [ 1.95...
[ false, false, false ]
C32H21ClO3
C32ClH21O3
A32B21C3D
[ "C", "Cl", "H", "O" ]
[ 0.5614035087719298, 0.017543859649122806, 0.3684210526315789, 0.05263157894736842 ]
[ 8, 6, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 17, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
57
4
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0043_287" ]
null
data/MD/1148/MD_4995862122237604974871148.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C32Cl1H21O3", "data_id": "orbnet_denali", "homo_energy": [-8.080557136865975], "homo_lumo_gap": [7.687515877130014], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [127.000006822788, 127.000006822788, 254.000013645577], "lowdin_charges": [0.154135, -0.3...
PO_4917380779692142689485904
4917380779692142689485904788447714993147255674048468272930198748569520863382905030839913636239108554958520366629244905622796842758581429872237571082549060
2025-06-17T14:57:14
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-58,296.804262
[ [ -0.06549710960621864, 0.022042377590737072, -0.12670227638273032 ], [ 1.3007107997961558, -0.12128902395804833, 0.8639175694390959 ], [ -2.0242622726073054, 0.5324905199655174, -1.2356964405557824 ], [ -1.0751951593834186, -1.7036601338990112, 0.73205550...
null
null
null
null
null
null
null
4.608022
0.816498
null
CO_5929372467286095431521341
5929372467286095431521341252557317710464459564336792670531375625413387516226091180338100816630979311375508644583327789839796190453287436367010692451295752
6532598901278576022789451441126831838095032917446239279665546805429319627781236323867241830430988482716088450427184900327550050611729067585196778341062029
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 7.3068, 0.776801, -0.612869 ], [ 5.970039, 0.065825, -0.497362 ], [ 5.028301, 0.429708, -1.162832 ], [ 5.981397, -0.926117, 0.406113 ], [ 4.69541, -1.926484, 0.464907 ], [ 3.490567, -1.237522, 0.886113 ], [ 4.56787...
[ false, false, false ]
C18H11F5N3NaO3S
C18F5H11N3NaO3S
A18B11C5D3E3FG
[ "C", "F", "H", "N", "Na", "O", "S" ]
[ 0.42857142857142855, 0.11904761904761904, 0.2619047619047619, 0.07142857142857142, 0.023809523809523808, 0.07142857142857142, 0.023809523809523808 ]
[ 6, 6, 8, 7, 16, 8, 8, 6, 6, 6, 6, 7, 7, 6, 6, 9, 9, 9, 6, 6, 6, 6, 6, 6, 9, 6, 6, 6, 9, 6, 11, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
42
7
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0064_163" ]
null
data/MD/2081/MD_9970732014328100370282081.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C18F5H11N3Na1O3S1", "data_id": "orbnet_denali", "homo_energy": [-8.853850304906445], "homo_lumo_gap": [7.8082800083061565], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [117.999976626397, 117.999976626397, 235.999953252795], "lowdin_charges": [-0.0190...
PO_4916546588097697812404180
4916546588097697812404180664164784946284110576793319051319509301783266606657743134210326464936018849360430136231520582803856505898409524014354126373196404
2025-06-17T14:55:53
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-50,151.28951
[ [ 0.10666700491466889, -0.059115836768558354, 0.11927399883704075 ], [ -0.27059217300218547, -0.05006596433717049, 0.2350444579770058 ], [ -0.23448627143873865, 0.3404380982443131, -0.03442609689780207 ], [ 0.10374767132180812, -0.3481969682593274, -0.5142...
null
null
null
null
null
null
null
0.915521
0.211084
null
CO_1118375116429764511760695
11183751164297645117606952419364568382362550182113545622353365848088431483081231300884158205964322077673296683023054105278409602353799534320408145357265307
5827569202763774466442927263207622998244206175581645361687505857572739704549091513608256054796948099994383624708930555141079336210425755687108780108849916
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.132118, -3.876045, 0.309793 ], [ -0.320426, -3.361982, -1.071765 ], [ -1.60062, -2.611046, -1.148147 ], [ -0.372647, -4.509704, -2.040801 ], [ 1.079534, -4.878119, -2.284865 ], [ 1.828378, -3.545788, -2.189867 ], [ ...
[ false, false, false ]
C28H37NO4S
C28H37NO4S
A37B28C4DE
[ "C", "H", "N", "O", "S" ]
[ 0.39436619718309857, 0.5211267605633803, 0.014084507042253521, 0.056338028169014086, 0.014084507042253521 ]
[ 6, 7, 6, 6, 6, 6, 6, 6, 6, 16, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 6, 8, 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, ...
71
5
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0055_241" ]
null
data/MD/6519/MD_1176298092091046161466519.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C28H37N1O4S1", "data_id": "orbnet_denali", "homo_energy": [-8.26347207372177], "homo_lumo_gap": [8.474088201550375], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [130.000098234994, 130.000098234994, 260.000196469988], "lowdin_charges": [0.020649, -0.2...
PO_4916678513771796099088482
4916678513771796099088482706359265610148200263405279466188436229365205223564889904503840210534578894828354907777408338997500721762010125505463938556289501
2025-06-17T14:54:03
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-35,657.837078
[ [ -0.4214036855402876, -1.0865719317727176, 0.3641865571769781 ], [ 0.6608096089817067, 1.7046109279195145, -1.541282512920583 ], [ -1.8484368040654418, -0.8177457982426878, 0.01642436249490079 ], [ 0.6003835379436829, -0.18005657906620287, 2.7018392292714...
null
null
null
null
null
null
null
2.773593
1.04152
null
CO_2482474575982549577726280
248247457598254957772628082421299475410557133394464547945879747038521029784389478271197465380451482848773395961864178595585691021390476412034005391675938
6259352958746189137282755266055966825940235046824030120525204666371184604443122489927180376291904167316408178109544607790220735804216158642354231562338152
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.63465, -0.57647, 0.43626 ], [ -1.97855, 0.35328, 0.11743 ], [ -0.48145, 0.36424, -0.2715 ], [ 0.01027, 1.59824, 0.20251 ], [ 0.19311, -0.90664, 0.30122 ], [ 1.68028, -0.92314, -0.19851 ], [ 2.41207, -1.89902...
[ false, false, false ]
C6H14NO9P
C6H14NO9P
A14B9C6DE
[ "C", "H", "N", "O", "P" ]
[ 0.1935483870967742, 0.45161290322580644, 0.03225806451612903, 0.2903225806451613, 0.03225806451612903 ]
[ 8, 6, 6, 8, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 7, 6, 8, 6, 8, 15, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
31
5
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0008_173" ]
null
data/MD/8529/MD_7558146671782078613488529.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C6H14N1O9P1", "data_id": "orbnet_denali", "homo_energy": [-9.93705394837843], "homo_lumo_gap": [9.77299650203752], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [72.000028421766, 72.000028421766, 144.000056843532], "lowdin_charges": [0.084039, -0.18803...
PO_4916713592772455971070039
4916713592772455971070039490531971864934367844965042561423509944338277470131195021973626859934860740951113570331208033953218154363777458889438203963241227
2025-06-17T14:54:02
DS_51sddg3b1bp1_0
1
ORCA
ωB97M-V
-228,220.761381
[ [ -0.3285122410226217, -0.050036808025130185, 0.20042208304911938 ], [ -0.07765009809824866, -0.04481793101405021, -0.3528655777304721 ], [ 0.5250142142091655, -0.3232996889257939, -0.8450796608032365 ], [ -0.6040081251866896, 0.2178761210154399, -0.918012...
null
null
null
null
null
null
null
1.423967
0.584349
null
CO_4180685424838941700021150
4180685424838941700021150016698618260347583675826966166491662217168773240088469821214601565840754319747554390772455831472401274977813873614931728300325028
10291719351585378934967062021225450804165520119071989686606214591943510178949538580948834163437047138330393879572549170255590329365901362902970796557514719
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.236846, 2.43104, -1.5938 ], [ -2.203643, 0.205499, 2.327523 ], [ 0.930996, -1.953586, 2.490725 ], [ 4.307689, -3.536247, 2.695908 ], [ 5.301838, -4.382895, -0.708859 ], [ -1.287482, 1.686354, -1.789456 ], [ -2.0...
[ false, false, false ]
C9H12Br3N3O2
Br3C9H12N3O2
A12B9C3D3E2
[ "Br", "C", "H", "N", "O" ]
[ 0.10344827586206896, 0.3103448275862069, 0.41379310344827586, 0.10344827586206896, 0.06896551724137931 ]
[ 8, 8, 35, 35, 35, 6, 6, 6, 6, 6, 6, 7, 7, 7, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
29
5
0
[ 0, 0, 0 ]
[ "OMol25_neutral_validation_data0004_257" ]
null
data/MD/8526/MD_1197027842194717270508526.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "Br3C9H12N3O2", "data_id": "spice", "homo_energy": [-8.944382586209512], "homo_lumo_gap": [9.054888024854467], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [103.999957009692, 103.999957009692, 207.999914019384], "lowdin_charges": [0.036472, 0.022716, 0...