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PO_1000021096325374961587716 | 10000210963253749615877164049961042011638887615447613617524074265625533854750035174631283609400393771574400117841671308291565153518782502078819352563170171 | 2025-04-16T18:08:14 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -10,368.165337 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7608170385228711178843375 | 7608170385228711178843375619189339266951839882938881324916226551100713437705914570330930520604552126630416091678385855811343899431418677113201474243987295 | 322056556564979914546617637936849135051168345783552290675034271881340396412444317314031917016058046898488414364231296539042847082208854924000592337323883 | [
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PO_1000028969102665021218467 | 10000289691026650212184671113163423128603150229341975666253913860061479654581857335424853198263803242592899905050823263271392783641708339469359291263727831 | 2025-04-16T17:09:42 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -9,330.618023 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1019860494083720071741574 | 10198604940837200717415742813448026549845997850223566461948289788759912633628897718194702365059593968003058138361534665554949862140174876962474919272963852 | 10671444413583364199649558849948711524719883030166674863321001199497640267837405431048891639772120578590741156975294272615955247979452063182500843987994513 | [
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PO_1000047431577601152328458 | 10000474315776011523284584300990241226358001004679872097434833367684618339251384003253886264330730745330535942712846872522896694283217546864528709404436214 | 2025-04-16T17:10:24 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -7,267.115164 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7817544350874160512915633 | 7817544350874160512915633370316560139037734487939735294295770039207020230790220969195760264084537753276169678014373836865560380071712371758350490627956533 | 3674197558673452716304446028596150771037559155995249479594814486873790361421203135983751032952184677203820490768564992789934955030418143109809813482534883 | [
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PO_1000000856472199765677367 | 10000008564721997656773676811156386744186209619666545088688608985535359934536514565378308007255925058289083188164760178724637651536631713916055871376139840 | 2025-04-16T17:57:37 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -8,484.434705 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4427934088318823602429264 | 4427934088318823602429264274269601999758597510689366391077564783423280149242887515285082961401846973887317123699836730208142032466295471638466650937135514 | 2276324233847806263989130686226089256591270101326728873030193560336249956937751166222686068104797012067408653335925061374747983427488777016514637464998686 | [
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PO_1000054708011052082002252 | 10000547080110520820022521334143253788283375028847067695757780714369064979122404921146005984906352238043723354499411458204055445091307801404621657707001627 | 2025-04-16T18:08:49 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -7,161.728117 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1027146520329522062205465 | 10271465203295220622054657180080879973097401772567686263067679443783638866082277585540604779064957106267864607877771171008686843761646448532235911896566292 | 155989569958648852052418081281271415160554287830993973827475728120944066163405096644831937356218702977656133596899638094143726078512193144802958815012435 | [
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PO_1000004816257212272546875 | 10000048162572122725468754221257279890720964661034896358652348360047252619617321567388247063059692162962480725565724031957567426334131441036989316165366279 | 2025-04-16T17:07:04 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -10,730.590841 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2619340209684450400816813 | 2619340209684450400816813900580026888533637246937204309633920276628127428598807517859478917270041765494143338485151517319689905772316979890234237896022859 | 34234969469898755472912322910860728519535808178143237193272982473778058976073058301065311318585585693393802463148577417763327575048532547803066956445990 | [
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PO_1000069618568996716269798 | 10000696185689967162697980822633642112969802360358701159938552423423086312937057978002561196286239596403111369849453666776703404214704839776155375567155671 | 2025-04-16T15:09:28 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -8,288.081153 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6369569366524734852316813 | 6369569366524734852316813389830740996664649714590037976680317382516449311892159336496466491031927185514623304543662580103593885344045407181502419610356302 | 5473125087240898919489039259454274275561872232476439400007739360672326231563489048167721823802465646315759685024285636857530410295237191398537029564359684 | [
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PO_1000074266277028390607347 | 10000742662770283906073473362576024650374786741094431511261336738428072036582929944823988718470679977249686218661768039531107311259171709835228755948325097 | 2025-04-16T21:44:51 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -6,231.25703 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1219637480428154160736718 | 12196374804281541607367180652480358744542729416692953627805129415357932595220485432497476594249644030378253866649119071502424483668246141252085675544664904 | 6031303692076990499457674664632773836368185005124105102852424476922017694195471430777284138386477020266734080000642053883515080345397716401606379303179991 | [
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PO_1000072709558037508463515 | 10000727095580375084635159589013659920004781669104172242244995994349157927151139804252706338758736018815485542755933729326996317769411353201841565469544485 | 2025-04-16T21:44:51 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -12,185.265385 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1323698919138633640305733 | 13236989191386336403057339754360504829135938466250404802044898362249511383650600034594066624225416091761381871877771435683214757568466308989489246199665714 | 7268198997764101948755007635168871571119388162183155232086465396179254170068815012270075657565393011533270194706761092035984823092739985452844843840950900 | [
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PO_1000056437531188673610966 | 10000564375311886736109664293884338252770562485780503552706623653741443993537202358809147073209243219264165583421282348551119003390900818245362912394929454 | 2025-04-16T21:38:17 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -9,733.93488 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4733288328358751222680700 | 4733288328358751222680700650840450527535672413802279859564206842096248609498635532052388459034643880155330354969837889504539967081436234764286163821230595 | 261083999294748454039967294042705339663723442660131237875840286398625912948308789585858623655206629243509172914755888436750393174516573421200542819491859 | [
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PO_1000051006054470280337895 | 10000510060544702803378952442534399471903292678857148607865636144708487477230579803406015078572554116646629125134183239104243574230923646521397737846634719 | 2025-04-16T16:07:26 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -9,426.60548 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3963706001937964275652523 | 3963706001937964275652523487871099910380669550891440774576766170740195360380106153075853091599274735375358771041867732725467924846231765357766570171813347 | 5350270297143089682507101774315493109025535050892749440050882722422308069606638536347478741554150200210545613551883384656064021114599876458016262272930828 | [
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PO_1000071556514382099166820 | 10000715565143820991668203776584440551832925677856241987454082030766010306265226944060109225159324440672873205835109938011749774988863219661716939978247020 | 2025-04-16T16:06:08 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -6,288.39776 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4886403750366177167908458 | 4886403750366177167908458397804759966694265495030161837557235290772211721194186161193402475959836162709318236886729502446344109453882640434301681977889055 | 10606230485097661340292245023190104092739506163363384989084791254068445513916338042061500413575317159051693872550594188071296257780302288244941071770461834 | [
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PO_1000099676117494782277476 | 10000996761174947822774769384702077188910289698409070606523133102666399965869061847899978415500662756481982629758402658743085283787117075712444772135732907 | 2025-04-16T17:08:48 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -10,223.620403 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1075598366179106028733315 | 10755983661791060287333158350075023004408468259018154413811558408587661017384011333459956514939038278816214100925204758812650300937510837731815629269949094 | 2798588436979592526371755308146281249289633981832194088376187762210670735494863591325982830751573620111555509853902145920016361320939548724059526344556007 | [
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PO_1000030289114587375179572 | 10000302891145873751795727066408563611603799438458637690997312820479935123619436066133172399423484486349695191476017531597153021428081172281436552929311943 | 2025-04-16T16:05:52 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -11,208.140104 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1267568666050145308618332 | 12675686660501453086183329798696260863477586276532637920702402329492786256669677096042767431975594152056576502011480632837174637033972738129974010984949665 | 7348849839326387939265961690987358800817643611871013282255870377227732526493029063367055316852007422216711465726323146237816696413158346537408353547676106 | [
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false
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"N",
"O"
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1,
1,
1,
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1,
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PO_1000074791452835752463339 | 10000747914528357524633393131358145666699586684139552127671774440882532413145943073467191394611722654630044104894696615146552291404187707618602861269811878 | 2025-04-16T15:43:48 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -8,400.971237 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2562124443430125096589414 | 2562124443430125096589414565520446061910636603864327587498766158228146602774175186627645201391013921382267415555920784613000813965156137321221588665523470 | 13053821786908319216151500940789242152384484384849067383256115737133227494433988944799812811749615723320865148752812203872783475241195440542525740747846969 | [
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[
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false,
false,
false
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"C",
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] | [
0.25,
0.625,
0.125
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8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
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0,
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0
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"ANI-1__n_heavy_6__standard_energy__1211"
] | null | data/MD/8030/MD_6599558289526804295458030.json | data/MD/5308/MD_8493043367666475942115308.json | null | {"smiles": "[H]OC([H])([H])C([H])([H])C([H])([H])OC([H])([H])[H]", "hash": "8493043367666475942115308646636899066448728004831496675881628419050015614821436664991373416063772724513226754174323917534159525873495105142982154270580370", "id": "MD_8493043367666475942115308"} | {"basis_set": "6-31g(d)", "hash": "6599558289526804295458030515190399469576698313746801492602257395914254839148296552696862209328473785492760569685272787210691926329327616077877044171385300", "id": "MD_6599558289526804295458030"} |
PO_1000074751003855255447699 | 10000747510038552554476991018544681323930683787825272576336387472766133886917146278495491274518985520927264267141509523259695815323823893391488777448795057 | 2025-04-16T15:42:55 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -7,736.864653 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9294479971140425233462082 | 9294479971140425233462082222473574008389250118380579146607273047168051618529095613222979327731507275945806227931931546409292904055344644402267945133913385 | 1646762989078140054499265528587049272950200775552854517304226461903217982750408698646981837719725497959435160880560486070141298017996861127102296472587390 | [
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[
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false,
false,
false
] | C2H5NO2 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
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0.2,
0.5,
0.1,
0.2
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7,
6,
6,
8,
8,
1,
1,
1,
1,
1
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"ANI-1__n_heavy_5__standard_energy__1343"
] | null | data/MD/8030/MD_6599558289526804295458030.json | data/MD/9072/MD_1323913647724963011349072.json | null | {"smiles": "[H]OC(=O)C([H])([H])N([H])[H]", "hash": "13239136477249630113490725167514102977770239927650369432853021782464279687379859367861339517834955035561543024398455137884292248417314058245982069805298440", "id": "MD_1323913647724963011349072"} | {"basis_set": "6-31g(d)", "hash": "6599558289526804295458030515190399469576698313746801492602257395914254839148296552696862209328473785492760569685272787210691926329327616077877044171385300", "id": "MD_6599558289526804295458030"} |
PO_1000065048919144030660219 | 1000065048919144030660219384839531415056205709809348524489949541114744095279553897711620432214485551521358770599044108835117526388021520599821666163477492 | 2025-04-16T15:18:43 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -8,747.183939 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2342180276407941752422766 | 2342180276407941752422766460180344624339946968063054509324490131836691952295836824207950756126425504650596503531960928106664717238202207448134704398970317 | 9197578824380580101480550120587206971642219135202281958318896749362160334174255300145136124556976745383787597645853196829435421506503464623094756389274057 | [
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[
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1.590103268623352,
0.1755126714706421... | [
false,
false,
false
] | C4H9N3 | C4H9N3 | A9B4C3 | [
"C",
"H",
"N"
] | [
0.25,
0.5625,
0.1875
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6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 | 3 | 0 | [
0,
0,
0
] | [
"ANI-1__n_heavy_7__high_energy__77"
] | null | data/MD/8030/MD_6599558289526804295458030.json | data/MD/1522/MD_3635196218802829200491522.json | null | {"smiles": "[H]N=C(C(=C([H])N([H])[H])C([H])([H])[H])N([H])[H]", "hash": "3635196218802829200491522370789074903770987318606868524772518796252649388710154200957729607592512729354986246186526450810523131855857446733261585641902806", "id": "MD_3635196218802829200491522"} | {"basis_set": "6-31g(d)", "hash": "6599558289526804295458030515190399469576698313746801492602257395914254839148296552696862209328473785492760569685272787210691926329327616077877044171385300", "id": "MD_6599558289526804295458030"} |
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