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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/0605/MD_4928595259419046101850605.json
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{"computed-or-predicted": "predicted", "equals": 91459, "known": "novel stereo-isomer", "relative-atomic-energy": -0.059807322911751726, "hash": "4928595259419046101850605974587508122603573208166623154348537476078667985488911106372316366396261163988406934527051468397354436024448899767178278663794453", "id": "MD_4928595259419046101850605"}
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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/2540/MD_8035222992833442516612540.json
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DS_xzaglubh0trq_0
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/3687/MD_1101071197627611421333687.json
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PO_4935127520012184229802199
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| 2025-04-16T21:12:08
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DS_xzaglubh0trq_0
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ORCA
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DFT
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CO_9122850269391131736653031
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C6H8N2
|
C3H4N
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A4B3C
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/0033/MD_2196328114076187179870033.json
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{"changed": 0, "computed-or-predicted": "computed", "computed_energy-U0-uncompensated": -9328.903326712241, "gen-idx": 2983, "homo-lumo-gap": 6.4625, "known": "novel stereo-isomer", "relative-atomic-energy": -0.10260393128749001, "rmsd": 0.24101416857160668, "hash": "219632811407618717987003354468573435645773363718504780396510463663427728695680946425967496955736920125774705501608174933768463764287417746753906172624970", "id": "MD_2196328114076187179870033"}
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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PO_4934147975425543565841255
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| 2025-04-16T21:27:46
|
DS_xzaglubh0trq_0
| 1
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ORCA
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DFT
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CO_4428216693005177796971375
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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/4982/MD_2172023922479593366604982.json
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{"changed": 0, "computed-or-predicted": "computed", "computed_energy-U0-uncompensated": -11511.605127742407, "gen-idx": 1593, "known": "novel stereo-isomer", "relative-atomic-energy": -0.059603332506867446, "rmsd": 0.09953370037104102, "hash": "2172023922479593366604982302712349957509599294693432617446718503392869731693793361142415758676065319794296573244068932249483693327598270733516764277497502", "id": "MD_2172023922479593366604982"}
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