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[] | null | null | null | null | null | null | 0.136022
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CO_7583698120093078415364219
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[
false,
false,
false
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C2H3N3O
|
C2H3N3O
|
A3B3C2D
|
[
"C",
"H",
"N",
"O"
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[
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0.3333333333333333,
0.1111111111111111
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[
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6,
6,
8,
7,
7,
1,
1,
1
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| 4
| 0
|
[
0,
0,
0
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[
"rxn2165_<HDF5 group \"/train\" (155 members)>"
] | null |
data/MD/4048/MD_1326505941519380428594048.json
| null | null | null |
{"basis-set": "6-31G(d)", "hash": "13265059415193804285940486986601840844167690830119652120650823267020981355326059468241401111637652389167693306665581583981856242021428872146855715896629420", "id": "MD_1326505941519380428594048"}
|
PO_4905194067457747983356161
|
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| 2025-04-16T18:33:20
|
DS_sn0csplf32qj_0
| 1
|
ORCA 5.0.2
|
DFT-wb97x
| -8,059.232814
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[] | null | null | null | null | null | null | 0.234136
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CO_3166255583843145008033119
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[
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C2H2N4
|
CHN2
|
A2BC
|
[
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[
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[
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| 3
| 0
|
[
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[
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data/MD/4048/MD_1326505941519380428594048.json
| null | null | null |
{"basis-set": "6-31G(d)", "hash": "13265059415193804285940486986601840844167690830119652120650823267020981355326059468241401111637652389167693306665581583981856242021428872146855715896629420", "id": "MD_1326505941519380428594048"}
|
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