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DS_anwiyxoek66t_0
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DS_anwiyxoek66t_0
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C6H12O2
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C3H6O
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A6B3C
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DS_anwiyxoek66t_0
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DFT-revPBE+D3
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CH2O
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CH2O
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A2BC
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DS_anwiyxoek66t_0
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ORCA
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DFT-revPBE+D3
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C5H9O2
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C5H9O2
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A9B5C2
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DS_anwiyxoek66t_0
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ORCA
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DFT-revPBE+D3
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C2H6O2
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CH3O
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A3BC
|
[
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[
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[
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8,
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| 0
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[
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data/MD/0827/MD_1028830332760892726700827.json
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DS_anwiyxoek66t_0
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ORCA
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DFT-revPBE+D3
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H3O2
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H3O2
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A3B2
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[
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DS_anwiyxoek66t_0
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ORCA
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DFT-revPBE+D3
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false,
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false
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C2H4O2
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CH2O
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A2BC
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[
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[
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[
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DS_anwiyxoek66t_0
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ORCA
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DFT-revPBE+D3
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[
false,
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false
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C3H7O
|
C3H7O
|
A7B3C
|
[
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DS_anwiyxoek66t_0
| 1
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ORCA
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DFT-revPBE+D3
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[
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false
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C4H4O3
|
C4H4O3
|
A4B4C3
|
[
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[
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| 3
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[
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[
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data/MD/0827/MD_1028830332760892726700827.json
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DS_anwiyxoek66t_0
| 1
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ORCA
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DFT-revPBE+D3
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[
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CH4O3
|
CH4O3
|
A4B3C
|
[
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[
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[
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| 3
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[
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data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
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| 2025-04-16T18:33:38
|
DS_anwiyxoek66t_0
| 1
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ORCA
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DFT-revPBE+D3
| -3,115.35303
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[
false,
false,
false
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C3H
|
C3H
|
A3B
|
[
"C",
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[
0.75,
0.25
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[
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1,
6,
6
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| 2
| 0
|
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[
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data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
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PO_4460293070080559288930039
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| 2025-04-17T17:35:57
|
DS_anwiyxoek66t_0
| 1
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ORCA
|
DFT-revPBE+D3
| -10,458.366598
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{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
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PO_4467389095912597577353913
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| 2025-04-16T21:12:08
|
DS_anwiyxoek66t_0
| 1
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ORCA
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DFT-revPBE+D3
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[
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CH5O2
|
CH5O2
|
A5B2C
|
[
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[
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[
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[
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data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
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PO_4457278721612459835317610
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| 2025-04-16T20:14:53
|
DS_anwiyxoek66t_0
| 1
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ORCA
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DFT-revPBE+D3
| -4,199.380388
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[
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[
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[] | null | null | null | null | null | -26.613049
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[
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[
false,
false,
false
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C2H5O
|
C2H5O
|
A5B2C
|
[
"C",
"H",
"O"
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[
0.25,
0.625,
0.125
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[
6,
8,
1,
1,
1,
6,
1,
1
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| 3
| 0
|
[
0,
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0
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[
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data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
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