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] | C5H10O2 | C5H10O2 | A10B5C2 | [
"C",
"H",
"O"
] | [
0.29411764705882354,
0.5882352941176471,
0.11764705882352941
] | [
6,
8,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"ANI-1__n_heavy_7__standard_energy__752"
] | null | data/MD/8030/MD_6599558289526804295458030.json | data/MD/6750/MD_2040822403057995921616750.json | null | {"smiles": "[H]C(=O)C([H])([H])C([H])(OC([H])([H])[H])C([H])([H])[H]", "hash": "204082240305799592161675025509491499892843890816437870047676923671369900419898729955122477117811193482201471504362588109566619930555869877306533409627473", "id": "MD_2040822403057995921616750"} | {"basis_set": "6-31g(d)", "hash": "6599558289526804295458030515190399469576698313746801492602257395914254839148296552696862209328473785492760569685272787210691926329327616077877044171385300", "id": "MD_6599558289526804295458030"} |
PO_1250182246433483684066906 | 12501822464334836840669064333577323128459546880743022922170572233098263793949498332318088445980651162683089473728141500500980721183016174175927077530437766 | 2025-04-16T21:27:46 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -8,334.275749 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5126662203586345234583465 | 5126662203586345234583465818718254706799379895173529099305233812040821960972039034398818241486884767195335519940611917737764188289317857207671367556031955 | 10570429070036214664042254150937369248021239098122814824605679435219537710431891083746322360019588462113781570495966484926024542232120527870376869132117067 | [
[
0,
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0
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[
0,
0,
0
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[
0,
0,
0
]
] | [
[
0.8868613243103027,
1.373383641242981,
0.030695505440235138
],
[
0.9779566526412964,
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],
[
1.969933271408081,
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-0.37503883242607117
],
[
-0.3676851689815521,
-0.9412391185760498,
0.5504369139... | [
false,
false,
false
] | C4H6O2 | C2H3O | A3B2C | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5,
0.16666666666666666
] | [
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 12 | 3 | 0 | [
0,
0,
0
] | [
"ANI-1__n_heavy_6__standard_energy__859"
] | null | data/MD/8030/MD_6599558289526804295458030.json | data/MD/4625/MD_4156600880745578822864625.json | null | {"smiles": "[H]C(=O)C([H])([H])C(=O)C([H])([H])[H]", "hash": "4156600880745578822864625054468746016114540136066162539618143955204912722832449585380136936688567386222252705533813749309249624447582555799430982314314182", "id": "MD_4156600880745578822864625"} | {"basis_set": "6-31g(d)", "hash": "6599558289526804295458030515190399469576698313746801492602257395914254839148296552696862209328473785492760569685272787210691926329327616077877044171385300", "id": "MD_6599558289526804295458030"} |
PO_1250175631104431733845827 | 12501756311044317338458277231739638545726870616386844057335797923040802919846192681092590538224738110230996867408433612116000999267310539741060804082030256 | 2025-04-16T21:21:56 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -9,485.309392 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7714944284843861245840606 | 7714944284843861245840606120834019553642149319064466690882925139163573734458577509368395878793318553555870982136104431948876616827293061684179316302985124 | 8794050935515527214148643574071646629890945684273911372077822925652176662781952180798907756792987207069787208118112732191538726050112259507361183227749569 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.7811975479125977,
0.14156213402748108,
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],
[
-1.6523948907852173,
-0.5259416103363037,
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[
-0.5037740468978882,
0.29335659742355347,
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],
[
0.6635592579841614,
-0.2844345271587372,
-1.263031125... | [
false,
false,
false
] | C7H12O | C7H12O | A12B7C | [
"C",
"H",
"O"
] | [
0.35,
0.6,
0.05
] | [
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 | 3 | 0 | [
0,
0,
0
] | [
"ANI-1__n_heavy_8__high_energy__9"
] | null | data/MD/8030/MD_6599558289526804295458030.json | data/MD/8991/MD_5455034526447977300448991.json | null | {"smiles": "[H]C1=C([H])C([H])([H])C([H])(OC([H])([H])[H])C([H])([H])C1([H])[H]", "hash": "5455034526447977300448991190349817995491768489881090725141021831510706529412084516464489446926935500822420140020947726511538429606095548034561935511816521", "id": "MD_5455034526447977300448991"} | {"basis_set": "6-31g(d)", "hash": "6599558289526804295458030515190399469576698313746801492602257395914254839148296552696862209328473785492760569685272787210691926329327616077877044171385300", "id": "MD_6599558289526804295458030"} |
PO_1250193122709680669712214 | 12501931227096806697122141288143365735118492644577535624690371865252174951694928554618161219915756300215541484554838131846892912463688487189567225884890112 | 2025-04-16T21:27:46 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -9,388.831547 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5129467405207333670605163 | 51294674052073336706051635218896863546469639769946472070825169423888921185963286664978746010227418958135330474869265563021152624718066198666628499186344 | 786047822551384110558391064206219992803671742501376438445654417602685857532274874258778298339991874373989746367924704194099804960676970497628374903229456 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.482757568359375,
-0.8315475583076477,
0.07277345657348633
],
[
1.1013814210891724,
-0.5084006190299988,
-0.5633777379989624
],
[
0.7292149066925049,
0.9467514157295227,
-0.7991714477539062
],
[
-0.06547962129116058,
0.19023306667804718,
0.2403490841388... | [
false,
false,
false
] | C6H12N2 | C3H6N | A6B3C | [
"C",
"H",
"N"
] | [
0.3,
0.6,
0.1
] | [
6,
6,
6,
6,
7,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 | 3 | 0 | [
0,
0,
0
] | [
"ANI-1__n_heavy_8__standard_energy__61"
] | null | data/MD/8030/MD_6599558289526804295458030.json | data/MD/6295/MD_1550142523184014291596295.json | null | {"smiles": "[H]N1C([H])([H])C1([H])C1(N([H])[H])C([H])([H])C1([H])C([H])([H])[H]", "hash": "1550142523184014291596295363002137885081769331283785379610096253446659145075019634463680773010104430266572138827173785524303451435808413920423782811262043", "id": "MD_1550142523184014291596295"} | {"basis_set": "6-31g(d)", "hash": "6599558289526804295458030515190399469576698313746801492602257395914254839148296552696862209328473785492760569685272787210691926329327616077877044171385300", "id": "MD_6599558289526804295458030"} |
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