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C7H10O2
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C7H10O2
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A10B7C2
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|
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4036/MD_1180706936297376777884036.json
| null |
{"dipole-moment": 2.0355, "electronic-spatial-extent": 1208.0308, "enthalpy": -422.530323, "heat-capacity": 35.499, "homo-energy": -0.257, "homo-lumo-gap": 0.29562, "internal-energy-298K": -422.531268, "lumo-energy": 0.03862, "polarizability": 76.45, "zpve": 0.15562, "hash": "11807069362973767778840362424229903526027888034720124244977923975684231849507370320374073041806083479299108764587442467361080666839906665457314390674481994", "id": "MD_1180706936297376777884036"}
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PO_7646673186179395703030568
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| 2025-04-16T15:44:44
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.43438
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8015365396520464109413541
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C7H10O2
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C7H10O2
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A10B7C2
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[
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5895/MD_1073246494994657453165895.json
| null |
{"dipole-moment": 2.3461, "electronic-spatial-extent": 1021.7464, "enthalpy": -422.518982, "heat-capacity": 30.98, "homo-energy": -0.23541, "homo-lumo-gap": 0.31861, "internal-energy-298K": -422.519926, "lumo-energy": 0.0832, "polarizability": 74.02, "zpve": 0.157424, "hash": "10732464949946574531658957551680180732398143914284023046195655552925538682982414275806823800320101719036571646139998929374589010961666961085501110825268247", "id": "MD_1073246494994657453165895"}
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