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C2H6O
|
C2H6O
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A6B2C
|
[
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[
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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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PO_4952444520531295856342062
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| 2025-07-01T14:30:29
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DS_y315cvty4fgf_0
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B3LYP
| -4,215.411517
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[
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C2H6O
|
C2H6O
|
A6B2C
|
[
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[
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[
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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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PO_4960637956017189871742315
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| 2025-07-01T14:30:32
|
DS_y315cvty4fgf_0
| 1
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Gaussian 16
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B3LYP
| -4,216.058089
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[
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C2H6O
|
C2H6O
|
A6B2C
|
[
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[
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[
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| 3
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[
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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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