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DS_1y25o4zvyfm0_0
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DS_1y25o4zvyfm0_0
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AB
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DS_1y25o4zvyfm0_0
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C2HO
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DS_1y25o4zvyfm0_0
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DS_1y25o4zvyfm0_0
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DS_1y25o4zvyfm0_0
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A4B3C2
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DS_1y25o4zvyfm0_0
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C3H6O
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C3H6O
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A6B3C
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DS_1y25o4zvyfm0_0
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DS_1y25o4zvyfm0_0
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H4O3
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CO_1229842652337925799901317
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[
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[
false,
false,
false
] |
C6H8O
|
C6H8O
|
A8B6C
|
[
"C",
"H",
"O"
] |
[
0.4,
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[
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1,
1,
1,
1,
6,
6,
6,
1,
6,
8,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
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[
"COLL_validation_296"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
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PO_1019986605463101345195854
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| 2025-04-16T16:47:26
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -3,132.680543
|
[
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[] | null | null | null | null | null | -13.763511
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CO_1077267736517396420051011
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[
3.25253836,
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] |
[
false,
false,
false
] |
C3H2
|
C3H2
|
A3B2
|
[
"C",
"H"
] |
[
0.6,
0.4
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[
6,
6,
6,
1,
1
] | 5
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_909"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1061104093189175022512716
|
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| 2025-04-16T20:58:52
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -3,155.163215
|
[
[
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[
6.48798231,
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-1.88990698
]
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[] | null | null | null | null | null | -22.528244
| 12.673075
| 6.36026
| null |
CO_7158257479073627314676582
|
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[
2.41934751,
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] |
[
false,
false,
false
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C3H3
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
1,
1,
1,
6
] | 6
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_7020"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1061339058937190887395850
|
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| 2025-04-16T21:37:17
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -5,168.644463
|
[
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[
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[
-0.30273672,
5.19865971,
-0.1239483
]
] |
[] | null | null | null | null | null | -20.255164
| 5.208942
| 3.783402
| null |
CO_1135635012857300812095309
|
11356350128573008120953094039705082870325768895399834065953093597052473102149206273522875291433835421619839748609236269278528853449405633817788624592563155
|
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[
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[
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[
0,
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[
[
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[
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[
2.39302699,
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0.15132088
],
[
2.5199952,
-1.55170225,
0.18301103
]
] |
[
false,
false,
false
] |
C3HO
|
C3HO
|
A3BC
|
[
"C",
"H",
"O"
] |
[
0.6,
0.2,
0.2
] |
[
6,
6,
1,
6,
8
] | 5
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_7548"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1061271730353377360232546
|
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| 2025-04-16T17:47:40
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -4,147.793363
|
[
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3.0143596,
0.22676384,
1.16433794
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[
1.02387404,
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1.19085422
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[
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[
0.08460692,
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[] | null | null | null | null | null | -16.179843
| 4.194375
| 3.260093
| null |
CO_2383381571908311262158688
|
2383381571908311262158688715169042948250052831454540003182950983500498529506799724492588127719125251059910808802996350242895953355910221522924321218937814
|
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|
[
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[
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[
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[
2.96113716,
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[
3.89464929,
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0.39118167
],
[
1.60730394,
1.10505902,
-0.48553774
]
] |
[
false,
false,
false
] |
C2H2O
|
C2H2O
|
A2B2C
|
[
"C",
"H",
"O"
] |
[
0.4,
0.4,
0.2
] |
[
6,
6,
8,
1,
1
] | 5
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_3631"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
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