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[
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-0.73864287,... | [
false,
false,
false
] | C2H6O2 | CH3O | A3BC | [
"C",
"H",
"O"
] | [
0.2,
0.6,
0.2
] | [
8,
8,
6,
6,
1,
1,
1,
1,
1,
1
] | 10 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_2641"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4771321925536447284180746 | 4771321925536447284180746935652279348880111026011959569427568840875269894922580486840226861196763053747785544978563209443921994252142743680282569408037540 | 2025-04-16T17:44:01 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -9,445.865645 | [
[
0.60384695,
0.51367784,
2.00922713
],
[
-0.59677342,
0.07523738,
-2.37405237
],
[
-0.43976764,
-0.19082808,
-1.06219414
],
[
-0.02275941,
-1.15254478,
0.13383867
],
[
-3.3902301,
0.90407957,
1.16313967
],
[
0.39440241,
0.40620... | [] | null | null | null | null | null | -65.75796 | 8.169268 | 2.303331 | null | CO_5309411171151063483656058 | 5309411171151063483656058832410709884372192854902400952819375830690562366892422108348012406159298132659584537508472473561519985010086101437213755547786123 | 565405372368385564792182236745829101115017457893364712128003283457521266960322367842912818134759609086554068636602702144738805755896228477038339605066223 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.48171975,
-0.19645454,
-0.50856377
],
[
0.12039357,
-0.39520689,
-1.63995282
],
[
-0.19808802,
-0.14901161,
-2.60538647
],
[
0.85247074,
-0.14912678,
0.79351479
],
[
1.73208487,
0.95684707,
1.27920473
],
[
0.72835978,
-1.167... | [
false,
false,
false
] | C7H9O | C7H9O | A9B7C | [
"C",
"H",
"O"
] | [
0.4117647058823529,
0.5294117647058824,
0.058823529411764705
] | [
6,
6,
1,
6,
6,
1,
1,
1,
6,
8,
1,
1,
1,
6,
6,
1,
1
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_6923"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4768631560434508085051975 | 4768631560434508085051975501381870293751464847296971398085939836205290962952309213604958087845623764024893001354858655466147788619324697735414841178672052 | 2025-04-16T19:02:23 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -4,258.047262 | [
[
5.32606691,
2.63852482,
-1.00938887
],
[
-6.35497285,
-2.93151345,
1.03782117
],
[
-1.23700707,
-0.82122947,
0.5179644
],
[
1.57626186,
1.16274178,
-0.89367956
],
[
-1.43889107,
-1.75144732,
1.15776204
],
[
2.11150065,
0.91596... | [] | null | null | null | null | null | -40.046815 | 7.075064 | 2.432052 | null | CO_2625143641642703345251597 | 2625143641642703345251597525536265277023819662373871176421136606365825152990983344779936559764180616108059910618578318254075953927809666654697055088901992 | 401241764367502722850121190972449296688584564919280999497901477772901779986859523433224488026570328786027460178379251293602545348423245527484838611177823 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.43147379,
-0.17118238,
-0.04917947
],
[
0.69749054,
0.38419099,
-0.260318
],
[
-1.07449671,
-0.85206264,
0.40041376
],
[
1.54649129,
0.82688636,
-0.61155713
],
[
3.27947115,
0.16190505,
0.48981766
],
[
4.39722316,
-0.334378... | [
false,
false,
false
] | C4H7 | C4H7 | A7B4 | [
"C",
"H"
] | [
0.36363636363636365,
0.6363636363636364
] | [
6,
6,
1,
1,
6,
6,
1,
1,
1,
1,
1
] | 11 | 2 | 0 | [
0,
0,
0
] | [
"COLL_validation_4381"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4768737610051357775384587 | 4768737610051357775384587906225852127791467427779278405320119664245622806264699370662864969497659153834598672410536238665877245038985228717303064429452379 | 2025-04-16T18:27:12 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -7,190.496651 | [
[
-4.66342184,
5.15137413,
0.6992896
],
[
1.78721011,
-3.34777625,
0.11035582
],
[
10.86787501,
0.50118237,
-3.31381259
],
[
-3.07706805,
-2.14337707,
1.25236485
],
[
-4.91459523,
-0.16140318,
1.25180231
]
] | [] | null | null | null | null | null | -16.714376 | 11.372917 | 6.236185 | null | CO_1133127480919828989437055 | 11331274809198289894370552043288312328454873266687346492409445762616136664895945195040223980546697116543012909149489578997825810905007421116708814832380216 | 7491709681137688940591749630349785856932774290473485314399832637344395294974486858502758932790033736626879745123441366064595688990401301962606996479586272 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.1125845,
-1.49804712,
0.0978
],
[
0.91617926,
1.07742146,
-0.08273996
],
[
1.64595327,
-0.15201728,
0.1338088
],
[
2.98130269,
0.48955705,
-0.13105746
],
[
0.14623216,
0.71730778,
0.24669172
]
] | [
false,
false,
false
] | CHO3 | CHO3 | A3BC | [
"C",
"H",
"O"
] | [
0.2,
0.2,
0.6
] | [
8,
8,
6,
8,
1
] | 5 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_3104"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
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