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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1035122950952341655945094
|
10351229509523416559450941587105430650047178904501803089736204784074421628288572784145760881446887223121903198972341827242412663126926072628235058072530798
| 2025-04-16T16:08:14
|
DS_i4hwummq4c7j_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,660.196656
|
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[] | null | null | null | null | null | null | 3.315569
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CO_5359738569849034821101533
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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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| 4
| 0
|
[
0,
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0
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[
"test_300K_345"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6853/MD_8251228719378058950216853.json
| null |
{"dihedrals": [237.77, 78.86, 264.36], "hash": "8251228719378058950216853348013384227625797429239663470288260523613427793109628329392247263808260250845808909464417617290622742145753784852366800481775340", "id": "MD_8251228719378058950216853"}
|
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