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DFT-B3LYP
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DFT-B3LYP
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DS_qpqczxvnj5bo_0
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Gaussian 09
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DFT-B3LYP
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DS_qpqczxvnj5bo_0
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DFT-B3LYP
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| 2025-10-06T12:56:23
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DS_qpqczxvnj5bo_0
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Gaussian 09
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DFT-B3LYP
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| 2025-10-06T12:56:23
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DS_qpqczxvnj5bo_0
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Gaussian 09
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DFT-B3LYP
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| 2025-10-06T12:56:23
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DS_qpqczxvnj5bo_0
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AB
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CHO
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DS_qpqczxvnj5bo_0
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DS_qpqczxvnj5bo_0
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DS_qpqczxvnj5bo_0
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DS_qpqczxvnj5bo_0
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Gaussian 09
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DFT-B3LYP
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DS_qpqczxvnj5bo_0
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10734077034039343405957742193291146031357931193504642793992714381521470365294552168367653463140722267133962100299352121033169860399599632797590513317870577
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0772,
1.4174,
-0.1444
],
[
0.0168,
0.0248,
0.0323
],
[
0.1119,
-0.5439,
1.47
],
[
-1.1639,
-1.2009,
1.3244
],
[
-1.4193,
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0.0775
],
[
1.0002,
1.6789,
-0.217
],
[
0.6604,
-0.5038,
-0.6818
],
[
0.9181,
-1.2539,
1.6888
],
[
0.0915,
0.2443,
2.235
],
[
-2.1614,
0.2818,
0.1822
],
[
-1.7287,
-1.2094,
-0.7155
]
] |
[
false,
false,
false
] |
C3H6O2
|
C3H6O2
|
A6B3C2
|
[
"C",
"H",
"O"
] |
[
0.2727272727272727,
0.5454545454545454,
0.18181818181818182
] |
[
8,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1
] | 11
| 3
| 0
|
[
0,
0,
0
] |
[
"rQM9_gdb_99"
] | null |
data/MD/4225/MD_7005118722539445720644225.json
| null |
10298857128417332164990801009365462242689104408950668257365139041483169533982476099247271836117693185772158456127243884299209245179738351091283721126424004
| null |
{"bonds": [[2, 1, 1, 0], [3, 2, 1, 0], [4, 3, 1, 0], [5, 4, 1, 0], [5, 2, 1, 0], [6, 1, 1, 0], [2, 7, 1, 6], [3, 8, 1, 6], [9, 3, 1, 0], [5, 10, 1, 1], [11, 5, 1, 0]], "input": "Reassigned bond orders or charges to enforce valency-charge consistency", "hash": "7005118722539445720644225525659685427575468250878624480469476468342089284308333074143316409201594268339932659674213600143132883105012085135207045679604310", "id": "MD_7005118722539445720644225"}
|
PO_4183224194300946731052890
|
4183224194300946731052890836258935175906944772892684865670671960664192896429321026300306406408016529592629199800913892441880445702119516100181108542774510
| 2025-10-06T12:56:23
|
DS_qpqczxvnj5bo_0
| 1
|
Gaussian 09
|
DFT-B3LYP
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_7445104918475515445150292
|
7445104918475515445150292928473737910892625867296917130160501744216723493830430809957708114662696619285271518226675010356414687952111008348969067830130224
|
2655125617042294688468231668819178172693194986073347483058090665018576679655193776883524219079341081505350206760268368080463985972734306615410206140585093
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0519,
1.5522,
-0.1032
],
[
0.0123,
0.0469,
0.0375
],
[
1.3012,
-0.7066,
-0.1973
],
[
0.7043,
-0.6489,
1.19
],
[
1.3975,
0.0948,
2.3108
],
[
0.874,
2.0354,
0.2216
],
[
-0.2164,
1.837,
-1.1485
],
[
-0.8716,
1.9767,
0.488
],
[
-0.8851,
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-0.3158
],
[
1.2766,
-1.6415,
-0.747
],
[
2.1942,
-0.114,
-0.3757
],
[
0.2167,
-1.5638,
1.519
],
[
1.9132,
0.9905,
1.9527
],
[
0.6874,
0.409,
3.0845
],
[
2.1493,
-0.5415,
2.7911
]
] |
[
false,
false,
false
] |
C5H10
|
CH2
|
A2B
|
[
"C",
"H"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 2
| 0
|
[
0,
0,
0
] |
[
"rQM9_gdb_100"
] | null |
data/MD/5617/MD_1105452115681744011965617.json
| null |
2457661959315498443244347466341691106747502471969098551569600490819504775953144874252868285903279075317270245922837209673834902626525996181160818366896034
| null |
{"bonds": [[2, 1, 1, 0], [3, 2, 1, 0], [4, 3, 1, 0], [4, 2, 1, 0], [5, 4, 1, 0], [1, 6, 1, 1], [7, 1, 1, 0], [8, 1, 1, 0], [2, 9, 1, 6], [3, 10, 1, 6], [11, 3, 1, 0], [4, 12, 1, 1], [5, 13, 1, 6], [14, 5, 1, 0], [15, 5, 1, 0]], "input": "Reassigned bond orders or charges to enforce valency-charge consistency", "hash": "11054521156817440119656171759464085587819995028568551249425500836817587081943289032864437195504494004517150229596996832316225317897323686408855812019154615", "id": "MD_1105452115681744011965617"}
|
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