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4995403067306729841313207446396308497765517258405388790959615071377905229842638208781888961337846943303509243055952531157743684069361410442546677321163144
| 2025-07-01T10:52:12
|
DS_59dh6cfjgbql_0
| 1
|
Gaussian 16
|
B3LYP
| -11,443.205795
|
[
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] | null | null | null | null | null | null | null | 2.256247
| 1.0076
| null |
CO_4930742843706211145613974
|
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[
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[
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[
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] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
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[
0.4666666666666667,
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[
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8,
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6,
6,
6,
6,
6,
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1,
1,
1,
1,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Tropolone_691"
] | null |
data/MD/0543/MD_1068291463854499856890543.json
| null | null | null |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
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