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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9419/MD_1453675744329562742339419.json
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{"computed-or-predicted": "predicted", "equals": -1, "known": "novel isomer", "relative-atomic-energy": 0.0003797659039719292, "hash": "1453675744329562742339419526836630038991478470177458717280377490611520108037195498231662776369541984374060555825073175084164954282400008054483426421368562", "id": "MD_1453675744329562742339419"}
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DS_xzaglubh0trq_0
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ORCA
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/9160/MD_5180695885832497738389160.json
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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| 2025-04-16T18:29:13
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DS_xzaglubh0trq_0
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ORCA
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C7H10O2
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C7H10O2
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A10B7C2
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1989/MD_2073118636858217117361989.json
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{"computed-or-predicted": "predicted", "equals": -1, "known": "novel isomer", "relative-atomic-energy": 0.14635016064084994, "hash": "2073118636858217117361989313195088910547679178424945827154143712180657099606643359791858069334438190799171712449271102531439918202469066626946841038740386", "id": "MD_2073118636858217117361989"}
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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PO_4979174591344502189490215
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| 2025-04-17T18:16:17
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DS_xzaglubh0trq_0
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ORCA
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DFT
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C7H10O2
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C7H10O2
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A10B7C2
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7591/MD_1044400158470489569567591.json
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{"computed-or-predicted": "predicted", "equals": -1, "known": "novel isomer", "relative-atomic-energy": 0.014103038930329603, "hash": "1044400158470489569567591794887939705297148379434716100818241173024464100256117665817199638563355744675163955861469829890850716005153158040363424501366754", "id": "MD_1044400158470489569567591"}
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