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CH4O2
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CH4O2
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A4B2C
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C2H4O
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C2H4O
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C2H6O2
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DS_1y25o4zvyfm0_0
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C2H4
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CH2
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A2B
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DS_1y25o4zvyfm0_0
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C3H3O2
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DS_1y25o4zvyfm0_0
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AB
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DS_1y25o4zvyfm0_0
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7706533268502625754274701516682394839578547015565161789540517238185559303033134177411033840833484674510647271854800332540987097180030841329313153603567365
|
7142160670701103913987058828433037566965370330286826571278405696722199606998309462337212357058649139540594488850937049247192220516068079661037492208187805
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.59135421,
-1.18966611,
0.13476641
],
[
-1.68360517,
-1.69965779,
0.07720755
],
[
0.37121546,
-1.44841915,
0.37718001
],
[
-2.73607933,
-1.38959461,
0.17760811
],
[
5.84288546,
2.34007613,
-0.19195162
],
[
6.28731494,
2.97753288,
0.54854183
],
[
6.05280204,
2.72451152,
-1.11605141
],
[
6.43862304,
1.38039378,
-0.05751834
],
[
4.73457606,
2.30023332,
-0.16833987
]
] |
[
false,
false,
false
] |
C3H6
|
CH2
|
A2B
|
[
"C",
"H"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
6,
6,
1,
1,
6,
1,
1,
1,
1
] | 9
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_3089"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
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