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DS_xzaglubh0trq_0
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C6H8N2O
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/0933/MD_1237586167930050871260933.json
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{"computed-or-predicted": "predicted", "equals": -1, "homo-lumo-gap": 5.036116600036621, "known": "novel isomer", "relative-atomic-energy": -0.12104717128647735, "hash": "12375861679300508712609336701979446945242843111592908018033473239681841981310673645758908855321721246395888440727540121790227513326998472355835150411673566", "id": "MD_1237586167930050871260933"}
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DS_xzaglubh0trq_0
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ORCA
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C7H10O2
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/5238/MD_3442402619175430275065238.json
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PO_1011369788705994452302152
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| 2025-04-16T20:10:06
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DS_xzaglubh0trq_0
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ORCA
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C7H10O2
|
C7H10O2
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A10B7C2
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9482/MD_1184224487813106298169482.json
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{"computed-or-predicted": "predicted", "equals": 54917, "known": "novel stereo-isomer", "relative-atomic-energy": -0.1189150531749874, "hash": "11842244878131062981694827459858680548342596924399208892490387654114290275148894258760173964735258990408675712249092701623166983200559011635383161596723174", "id": "MD_1184224487813106298169482"}
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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PO_1012351782801685424760955
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| 2025-04-16T21:30:02
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DS_xzaglubh0trq_0
| 1
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ORCA
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DFT
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CO_1366492750706283584185402
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C7H10O2
|
C7H10O2
|
A10B7C2
|
[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9526/MD_1004113098516980742429526.json
| null |
{"computed-or-predicted": "predicted", "equals": -1, "known": "novel isomer", "relative-atomic-energy": 0.02206973300928894, "hash": "10041130985169807424295268744914785479354359508269284275454938038557584081356295979605430372448706318403514506048421271763852567292404645551732992571860426", "id": "MD_1004113098516980742429526"}
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