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DS_0twwqpqjvftx_0
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DS_0twwqpqjvftx_0
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DS_0twwqpqjvftx_0
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DS_0twwqpqjvftx_0
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DFT-B3LYP
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DS_0twwqpqjvftx_0
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DS_0twwqpqjvftx_0
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data/MD/2406/MD_8750540211883617764752406.json
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DS_0twwqpqjvftx_0
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DS_0twwqpqjvftx_0
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DS_0twwqpqjvftx_0
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DS_0twwqpqjvftx_0
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DS_0twwqpqjvftx_0
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data/MD/2406/MD_8750540211883617764752406.json
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DS_0twwqpqjvftx_0
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DFT-B3LYP
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DS_0twwqpqjvftx_0
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DS_0twwqpqjvftx_0
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DS_0twwqpqjvftx_0
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DS_0twwqpqjvftx_0
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DS_0twwqpqjvftx_0
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| 2025-07-01T15:11:29
|
DS_0twwqpqjvftx_0
| 1
|
Molpro
|
DFT-B3LYP
| -1,101.212713
|
[
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| 1.846775
| null |
CO_1279578579226681017662651
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[
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[
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[
-0.0302574,
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-0.0061295
]
] |
[
false,
false,
false
] |
CH4
|
CH4
|
A4B
|
[
"C",
"H"
] |
[
0.2,
0.8
] |
[
1,
1,
1,
1,
6
] | 5
| 2
| 0
|
[
0,
0,
0
] |
[
"QM-22_Methane_6524"
] | null |
data/MD/2406/MD_8750540211883617764752406.json
| null | null | null |
{"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"}
|
PO_4975246332681409303030356
|
4975246332681409303030356832940844556827995829774994223377993371645298667433960840094947883401297830481213171168471370013779650973371536855259615693811816
| 2025-07-01T15:11:27
|
DS_0twwqpqjvftx_0
| 1
|
Molpro
|
DFT-B3LYP
| -1,101.565069
|
[
[
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[
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[
-0.6618020034544859,
-0.2740796175922618,
0.33270077407540977
]
] | null | null | null | null | null | null | null | 0.789805
| 0.568217
| null |
CO_1009203328858659932852739
|
10092033288586599328527393161151524432326743303876674369224077500868877480605006451993076496932481940808543916731151405699926563998627605667254102207770159
|
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|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
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[
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[
-1.4552816,
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],
[
-0.4308719,
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]
] |
[
false,
false,
false
] |
CH4
|
CH4
|
A4B
|
[
"C",
"H"
] |
[
0.2,
0.8
] |
[
1,
1,
1,
1,
6
] | 5
| 2
| 0
|
[
0,
0,
0
] |
[
"QM-22_Methane_2709"
] | null |
data/MD/2406/MD_8750540211883617764752406.json
| null | null | null |
{"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"}
|
PO_4971731440114026162730627
|
4971731440114026162730627862958634762127920312508411804711370613771229742144245745542198452851536116373142168008564728026696520453333766710015240040373747
| 2025-07-01T15:11:26
|
DS_0twwqpqjvftx_0
| 1
|
Molpro
|
DFT-B3LYP
| -1,101.560227
|
[
[
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0.9041027835848308
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[
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],
[
0.8924813964223821,
0.17046415240494334,
-0.8906816240742153
]
] | null | null | null | null | null | null | null | 1.272358
| 0.696624
| null |
CO_1027489733204012351459081
|
1027489733204012351459081153778162154994567661845052291334582333647881395905624185620511673216059824769847585392222367245866495376393063636002578029977483
|
6797722345865306382807343032356147484310273870467419518907560694693912194996192195296614813908615141096649060465605627962651177867161750258991102033907049
|
[
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.2050367,
0.5188863,
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[
0.3250374,
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],
[
0.6912272,
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0.6437686
],
[
-0.976459,
-0.0527173,
0.4847958
],
[
0.0119131,
-0.0031139,
-0.0015807
]
] |
[
false,
false,
false
] |
CH4
|
CH4
|
A4B
|
[
"C",
"H"
] |
[
0.2,
0.8
] |
[
1,
1,
1,
1,
6
] | 5
| 2
| 0
|
[
0,
0,
0
] |
[
"QM-22_Methane_147"
] | null |
data/MD/2406/MD_8750540211883617764752406.json
| null | null | null |
{"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"}
|
PO_4980439122288377580142786
|
4980439122288377580142786260026802452403276847979322605257747475931219009553246998265681929891616904312923690272575402861661162843305658592779437927099025
| 2025-07-01T15:11:29
|
DS_0twwqpqjvftx_0
| 1
|
Molpro
|
DFT-B3LYP
| -1,100.704155
|
[
[
-1.3437614572084402,
0.44007005016033335,
-1.5604026258606352
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[
1.8818419672432294,
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1.995896112049916
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[
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0.10659794507856639
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[
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-1.5825141147095418
],
[
-2.642888560182343,
2.6407802554316335,
1.040628371710057
]
] | null | null | null | null | null | null | null | 3.878336
| 2.605755
| null |
CO_6584847281501611397238109
|
6584847281501611397238109883424558450281650501930288202677435017371297546199714045237845879339816791640247063265199126088803619330526672037404787807641397
|
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|
[
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
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0.2710203,
-1.1296677
],
[
0.5854543,
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0.3388224
],
[
0.6817655,
0.5386406,
0.6428808
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[
-1.0539435,
-0.1051418,
0.1605438
],
[
-0.01702,
0.016706,
-0.0068576
]
] |
[
false,
false,
false
] |
CH4
|
CH4
|
A4B
|
[
"C",
"H"
] |
[
0.2,
0.8
] |
[
1,
1,
1,
1,
6
] | 5
| 2
| 0
|
[
0,
0,
0
] |
[
"QM-22_Methane_6295"
] | null |
data/MD/2406/MD_8750540211883617764752406.json
| null | null | null |
{"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"}
|
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