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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1143202390688419017397242
|
11432023906884190173972424006322452200673825155070528517100472705529093947502598051521463838588766723129788008586816067859342110381386879117397074842676696
| 2025-04-16T19:04:33
|
DS_epqxcavda3kt_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,659.395409
|
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[] | null | null | null | null | null | null | 4.134939
| 1.780825
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CO_1213388058334306713160326
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[
true,
true,
true
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C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
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"H",
"N",
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[
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0.4444444444444444,
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1,
6,
1,
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| 4
| 0
|
[
0,
0,
0
] |
[
"test_600K_1892"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2814/MD_8058623439043366785332814.json
| null |
{"dihedrals": [127.27, 302.03, 297.84], "hash": "8058623439043366785332814209418957891468352494840017445226106318166565344891507908462357469980786214318141008094171794571276739887924406049975082549445054", "id": "MD_8058623439043366785332814"}
|
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|
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