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DS_anwiyxoek66t_0
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DS_anwiyxoek66t_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -3,097.255554
|
[
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[
false,
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false
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CHO
|
CHO
|
ABC
|
[
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[
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0.3333333333333333
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[
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| 3
| 0
|
[
0,
0,
0
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[
"COLL_test_5262"
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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_1015077859290489341992873
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| 2025-04-16T21:17:32
|
DS_anwiyxoek66t_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -5,269.694621
|
[
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[] | null | null | null | null | null | -38.997686
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CO_1060428762487081895621468
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[
false,
false,
false
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C3H7O
|
C3H7O
|
A7B3C
|
[
"C",
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[
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[
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6,
1,
1,
1,
1
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| 3
| 0
|
[
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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PO_1015245236086502650627813
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| 2025-04-16T17:17:43
|
DS_anwiyxoek66t_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -3,162.260833
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[
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[
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[] | null | null | null | null | null | -19.987212
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CO_1375905515272083141464487
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[
false,
false,
false
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CH5O
|
CH5O
|
A5BC
|
[
"C",
"H",
"O"
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[
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[
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1,
1,
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1,
1
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| 3
| 0
|
[
0,
0,
0
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[
"COLL_test_6054"
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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_1015420639284158820488732
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| 2025-04-16T16:43:24
|
DS_anwiyxoek66t_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -5,168.885551
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[
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[
3.20809434,
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[] | null | null | null | null | null | -20.496253
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CO_8839590655242706293667067
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[
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[
3.76026598,
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[
false,
false,
false
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C3HO
|
C3HO
|
A3BC
|
[
"C",
"H",
"O"
] |
[
0.6,
0.2,
0.2
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[
6,
6,
1,
6,
8
] | 5
| 3
| 0
|
[
0,
0,
0
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[
"COLL_test_7371"
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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_1052277224074742669785021
|
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| 2025-04-16T22:03:29
|
DS_anwiyxoek66t_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -5,158.250245
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[
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[] | null | null | null | null | null | -13.940236
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CO_7361068315708921480829839
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[
2.11403566,
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] |
[
false,
false,
false
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CH2O2
|
CH2O2
|
A2B2C
|
[
"C",
"H",
"O"
] |
[
0.2,
0.4,
0.4
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[
8,
8,
1,
1,
6
] | 5
| 3
| 0
|
[
0,
0,
0
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[
"COLL_test_3597"
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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_1052218757829419259735804
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| 2025-04-16T20:46:51
|
DS_anwiyxoek66t_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -7,221.329012
|
[
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0.00531628,
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[] | null | null | null | null | null | -20.110858
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CO_9166197124000148073819040
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[
2.59147179,
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] |
[
false,
false,
false
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CH3O3
|
CH3O3
|
A3B3C
|
[
"C",
"H",
"O"
] |
[
0.14285714285714285,
0.42857142857142855,
0.42857142857142855
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[
6,
8,
1,
8,
8,
1,
1
] | 7
| 3
| 0
|
[
0,
0,
0
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[
"COLL_test_1300"
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data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
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PO_1052583098322881396413975
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| 2025-04-16T17:11:09
|
DS_anwiyxoek66t_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -5,211.317356
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[
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[
0.8821489,
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[] | null | null | null | null | null | -25.853529
| 2.342463
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CO_9533396324107599904094410
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[
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] |
[
false,
false,
false
] |
CH5O2
|
CH5O2
|
A5B2C
|
[
"C",
"H",
"O"
] |
[
0.125,
0.625,
0.25
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[
6,
8,
1,
1,
1,
8,
1,
1
] | 8
| 3
| 0
|
[
0,
0,
0
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[
"COLL_test_5987"
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data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1052575678094996757532976
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| 2025-04-16T21:57:13
|
DS_anwiyxoek66t_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -1,064.820422
|
[
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CH2
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A2B
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DS_anwiyxoek66t_0
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C4H8
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DS_anwiyxoek66t_0
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CH4O
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CH4O
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A4BC
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DS_anwiyxoek66t_0
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ORCA
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DFT-revPBE+D3
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CH5O2
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CH5O2
|
A5B2C
|
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| 2025-04-16T18:21:33
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DS_anwiyxoek66t_0
| 1
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DFT-revPBE+D3
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C4H6
|
C2H3
|
A3B2
|
[
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| 2025-04-16T18:49:16
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DS_anwiyxoek66t_0
| 1
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ORCA
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DFT-revPBE+D3
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C2H3O
|
C2H3O
|
A3B2C
|
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| 2025-04-17T18:06:06
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DS_anwiyxoek66t_0
| 1
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CH4O
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CH4O
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A4BC
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C3H7O
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C3H7O
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data/MD/0827/MD_1028830332760892726700827.json
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DS_anwiyxoek66t_0
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C5H6O3
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C5H6O3
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A6B5C3
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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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C3H6O
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C3H6O
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A6B3C
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data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
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DS_anwiyxoek66t_0
| 1
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ORCA
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DFT-revPBE+D3
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C5H5O3
|
C5H5O3
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A5B5C3
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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_4552461956918161982969682
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| 2025-04-16T20:35:19
|
DS_anwiyxoek66t_0
| 1
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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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C3H4O
|
C3H4O
|
A4B3C
|
[
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[
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[
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data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
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PO_4552476470202733909557941
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| 2025-04-16T15:45:17
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DS_anwiyxoek66t_0
| 1
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ORCA
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DFT-revPBE+D3
| -5,252.811417
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[] | null | null | null | null | null | -35.832421
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[
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C3H6O
|
C3H6O
|
A6B3C
|
[
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| 3
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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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