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| 1
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Gaussian 09
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G4MP2
| -11,497.473165
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[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4502629259586468693606675
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C7H10O2
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C7H10O2
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A10B7C2
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2622/MD_6264882675679999545592622.json
| null |
{"dipole-moment": 2.4675, "electronic-spatial-extent": 1571.4132, "enthalpy": -422.474855, "heat-capacity": 35.934, "homo-energy": -0.24366, "homo-lumo-gap": 0.27776999999999996, "internal-energy-298K": -422.475799, "lumo-energy": 0.03411, "polarizability": 82.42, "zpve": 0.153105, "hash": "6264882675679999545592622559942619819334515657078248530665092549902588610890104625561969700403135678482151885270205792789104680865946598367508561601010166", "id": "MD_6264882675679999545592622"}
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PO_1434663995339175438472709
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| 2025-04-16T18:42:12
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.594084
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9555118778217871361268339
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C7H10O2
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C7H10O2
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A10B7C2
|
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1393/MD_4603236089360716116981393.json
| null |
{"dipole-moment": 2.5238, "electronic-spatial-extent": 1008.7853, "enthalpy": -422.525293, "heat-capacity": 30.161, "homo-energy": -0.2453, "homo-lumo-gap": 0.32093, "internal-energy-298K": -422.526237, "lumo-energy": 0.07563, "polarizability": 74.6, "zpve": 0.158463, "hash": "4603236089360716116981393074800570246933884511782140671627211565846221508540743036760056678011105963141625689798940688028915376217553118146512501475625056", "id": "MD_4603236089360716116981393"}
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