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DS_anwiyxoek66t_0
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C2H3
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A3B2
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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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A3B2C
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DS_anwiyxoek66t_0
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ORCA
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DFT-revPBE+D3
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CHO3
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CHO3
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A3BC
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DS_anwiyxoek66t_0
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DFT-revPBE+D3
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C2H4O
|
C2H4O
|
A4B2C
|
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DS_anwiyxoek66t_0
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ORCA
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DFT-revPBE+D3
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C4H6
|
C2H3
|
A3B2
|
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[
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[
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data/MD/0827/MD_1028830332760892726700827.json
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| 2025-04-17T17:35:57
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DS_anwiyxoek66t_0
| 1
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ORCA
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DFT-revPBE+D3
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C3H2O
|
C3H2O
|
A3B2C
|
[
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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
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| 2025-04-16T21:21:56
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DS_anwiyxoek66t_0
| 1
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ORCA
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DFT-revPBE+D3
| -4,238.50573
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[
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C4H6
|
C2H3
|
A3B2
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[
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data/MD/0827/MD_1028830332760892726700827.json
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| 2025-04-16T21:14:40
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DS_anwiyxoek66t_0
| 1
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ORCA
|
DFT-revPBE+D3
| -2,075.687321
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| 2025-04-16T16:07:10
|
DS_anwiyxoek66t_0
| 1
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ORCA
|
DFT-revPBE+D3
| -6,242.93176
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[] | null | null | null | null | null | -26.974216
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CO_2145160930171942022125922
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C2H5O2
|
C2H5O2
|
A5B2C2
|
[
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|
[
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[
"COLL_test_9066"
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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_4968556756696318177647496
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| 2025-04-16T21:21:56
|
DS_anwiyxoek66t_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -4,252.089741
|
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[] | null | null | null | null | null | -38.168584
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CO_5661400875380376738045773
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[
false,
false,
false
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C2H8O
|
C2H8O
|
A8B2C
|
[
"C",
"H",
"O"
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[
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[
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6,
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1,
1,
1,
1,
1
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| 3
| 0
|
[
0,
0,
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[
"COLL_test_6565"
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data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4965103394109924615647309
|
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| 2025-04-16T21:13:01
|
DS_anwiyxoek66t_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -9,403.232512
|
[
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[] | null | null | null | null | null | -54.639996
| 0.496927
| 0.164733
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CO_8107067519274582748690452
|
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[
false,
false,
false
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C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
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[
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[
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6,
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| 3
| 0
|
[
0,
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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