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PO_1000093456899381633031499 | 10000934568993816330314991420777424470733629988235415235853590001566603375265947184695545020469776482838706961451396480714242392058512496373884527372446004 | 2025-04-16T17:42:42 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -7,359.678432 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1247750566122501296469887 | 12477505661225012964698871481634764723043121101958318297794076552405510211675228387574541608342107692444460315252106650281922219712376771891750031312834678 | 2261873707280127828300964007597690098783381403091609584527226786516755405384352966876908938054956502836121888665334599152429808220363046855686719909083989 | [
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PO_1000090098024643790343771 | 10000900980246437903437714540050134572443730799217510634728072196151206627634741881874602204008093635771902524148703812428851990626549330054802627756671901 | 2025-04-16T18:54:05 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -8,389.215194 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7797098136974781017911430 | 7797098136974781017911430473471425865773511572020924597084874051735918502707326765937941247390443937042225863766940323416433143080493991821971707216119501 | 5282226558471343452601514736060165448205662764346405505901765292846455210021473575914017031099681269644204344306594529237076484137253862845885862378493416 | [
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PO_1000016371049091980863173 | 10000163710490919808631732374414507635411409931095961664595654951034742981842934457967061715771857522283567652339154144052946863267553588945378150649908976 | 2025-04-16T20:24:25 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -9,806.287025 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2782749340744348960083708 | 2782749340744348960083708843395869754109879649269830254978803828771637545910337360725393763477371126773954566348303507555346377591147065472328488040032311 | 8333722579532934144993571808826227958604798691433231368805729684578685617532954227953082526379115034534071348692543128609252957942684535510682648408449577 | [
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PO_1000020861139610072103504 | 10000208611396100721035047952175566145426348397569392826198538807151947334255602364971033088421197852064166069808336170478490517868395586751319887214630218 | 2025-04-16T16:56:41 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -6,850.866696 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5846282835115231907276140 | 5846282835115231907276140048019662058266170537663397320670911790762089134701051211575336851161012110053284906861709981618577107066631802468250890849083391 | 9095550042816604976870834592505612332952882845855464310164832237199425613178835957868990163382513480071659909973766861770913050486266610647009260593264899 | [
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PO_1000001614861896637550786 | 10000016148618966375507865678697556699034877108845742447878795048004475705335706130401535177601515563697408580954348811445434368289331426200896714483264552 | 2025-04-16T16:59:46 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -9,927.234861 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1298359285355827686677379 | 1298359285355827686677379751106600895376687637390926257999714558761467024295636177696923275416335641139684665745739148891822838740446354046552246529762419 | 2145799914562782113666265884672192062757161248259862635418022506782468542407565089644326392627022177488334170860522145842918359468556692554099944436659621 | [
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0.1238538473844... | [
false,
false,
false
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"ANI-1__n_heavy_8__standard_energy__63"
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PO_1000084115916014312095270 | 100008411591601431209527081020307161485528283405338390981825096707677740641149408588509509604888382133092659471646515057919779900259815458549273425959366 | 2025-04-16T16:07:38 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -8,368.599061 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4740688260315981022909124 | 4740688260315981022909124235254822324783279476389435416893003782600305803857643632098627383828407745090403582297862017637562029555786927050148730907091399 | 12629419359344810872443891822464801596544890886035389383438618138189426873648795054056664377500555595441338405318862587650854502097314352956103824651787228 | [
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false,
false,
false
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8,
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"ANI-1__n_heavy_6__standard_energy__420"
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PO_1000039221639800469653371 | 10000392216398004696533718431903437474670275222198881499289035241524521542814918547383042944584593697670432884396564119271237890520717791104796084532423629 | 2025-04-16T17:08:25 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -10,472.369905 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1811756107609047956145746 | 181175610760904795614574618572417673206528641899572609948276121396255651983430417168599720696238762065922472101674979874030924634424386348538928382386047 | 7294097993585474623561569349519248057081783577545120005136002853629419613696074516268548956880051280495122271430648706728382145219796764775502338522512851 | [
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[
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1.378244400024414,
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false,
false,
false
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"C",
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"ANI-1__n_heavy_8__standard_energy__240"
] | null | data/MD/8030/MD_6599558289526804295458030.json | data/MD/1613/MD_1138774802180870227351613.json | null | {"smiles": "[H]C(=C1OC([H])([H])OC1([H])C([H])([H])[H])C([H])([H])[H]", "hash": "11387748021808702273516138088919430024464946024993781931389227084120622801352164323120128511909861585122826023419023117997163209796090059061497020805633484", "id": "MD_1138774802180870227351613"} | {"basis_set": "6-31g(d)", "hash": "6599558289526804295458030515190399469576698313746801492602257395914254839148296552696862209328473785492760569685272787210691926329327616077877044171385300", "id": "MD_6599558289526804295458030"} |
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