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data/MD/2885/MD_7360965301321305978252885.json
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DS_5yp2nd8n5nau_0
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MOLPRO
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data/MD/2885/MD_7360965301321305978252885.json
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DS_5yp2nd8n5nau_0
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MOLPRO
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CCSD(T)
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C3H4O2
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C3H4O2
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A4B3C2
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data/MD/2885/MD_7360965301321305978252885.json
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PO_4963637801501365203158633
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DS_5yp2nd8n5nau_0
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MOLPRO
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CCSD(T)
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CO_9797793790085998790363884
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C3H4O2
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C3H4O2
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A4B3C2
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data/MD/2885/MD_7360965301321305978252885.json
| null | null | null |
{"basis-set": "aug-cc-pVTZ", "correction_energy_ccsd": "e_corr_ccsd", "correction_energy_t": "e_corr_t", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "reference_energy": "e_ref", "hash": "7360965301321305978252885911998224049258070210121720461643626838885017463947634624490880260735358964409789321521352745964712889963929398786579510571588387", "id": "MD_7360965301321305978252885"}
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| 2025-07-01T16:54:11
|
DS_5yp2nd8n5nau_0
| 1
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MOLPRO
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CCSD(T)
| 1.120562
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CO_8541884520113121767458910
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C3H4O2
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C3H4O2
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A4B3C2
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data/MD/2885/MD_7360965301321305978252885.json
| null | null | null |
{"basis-set": "aug-cc-pVTZ", "correction_energy_ccsd": "e_corr_ccsd", "correction_energy_t": "e_corr_t", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "reference_energy": "e_ref", "hash": "7360965301321305978252885911998224049258070210121720461643626838885017463947634624490880260735358964409789321521352745964712889963929398786579510571588387", "id": "MD_7360965301321305978252885"}
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