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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1170582600756067895594682
|
11705826007560678955946829609285614588343159761125618084757508976696280620081144184721173576445616939249018249803795106846136483672135528764998495770940959
| 2025-04-16T20:45:40
|
DS_epqxcavda3kt_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,659.316354
|
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[] | null | null | null | null | null | null | 7.134443
| 2.21937
| null |
CO_5472254822108321406382816
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[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
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[
0.4444444444444444,
0.4444444444444444,
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6,
1,
6,
1,
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1,
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] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_600K_368"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9235/MD_9403597825905008434959235.json
| null |
{"dihedrals": [175.71, 181.47, 126.79], "hash": "940359782590500843495923533655385059323037114334285997806450312468291997310716555477444987479342570812925057440141322854649747439844105755062699470154188", "id": "MD_9403597825905008434959235"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
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