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PO_1000085892849292842932243 | 10000858928492928429322430975635861555867734218531139228910146712699861208075130307544230071003283874484933820626303046461137552635180532148917943411597121 | 2025-04-16T15:43:48 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -11,312.32794 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2075619501196074588903722 | 2075619501196074588903722774941138907500132192532173950492592838167199924214246182463843590300659769653793812851618529136939782133464183699703780468776158 | 2102707148540431331634534638647528926166754322593483625738656433510979218885625845219286704891133815019310000473388187759724222670330732738583069368777057 | [
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PO_1000015947815061318748953 | 10000159478150613187489539178378176081751944567321142011026785394530439223832200622837529674294013651454843784179123296602471850305656674573196423794726076 | 2025-04-16T15:43:54 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -8,425.747034 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1214050697188566830310226 | 12140506971885668303102268600505467890164927948577841111610556402238183230111985124055577174085871416322074968246905053348203094820266381999178432606555332 | 7546121775778091718079141196045533856101617680436779566291405460656145056746819391404334689133747250020316462398922086930945794179907625130448473025823049 | [
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PO_1000037008128200247556718 | 10000370081282002475567185640554302279960238593634437962060888172350752959357160502469365206452104914287154988446740720529274718007118337846044124289387861 | 2025-04-16T15:42:56 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -8,264.127223 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9956541924480626991316334 | 9956541924480626991316334715671265330993598381251445351289255730798043253548825788921453615249282960464894171244004120574295627065143427068064762523026975 | 6526596311372926893224279402508412465112373014210075073371450049702592676989032543323288409119780826955030853426209906162818641640108956108852484139175688 | [
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PO_1000036861900415713539676 | 10000368619004157135396766395656772147129920380826029101570241983603274306669757785026065271912900908148741642686999567930219306996124828392956927223016957 | 2025-04-16T15:44:28 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -11,338.738171 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5236507941531999024620376 | 5236507941531999024620376115774682242988915104915369131402044482489145717972492742622884355070202752085182300160656483956936092276975534856698286139293561 | 2537101100083096081058103276620528389662754930750360636001220308749919844349835839459160851088651719740608440363279396593829586985115477312196131741645755 | [
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PO_1000048139889377563480777 | 10000481398893775634807776164653570294458483404450231122255663487148440516754618559692981017172624115477214025921733530936029172412602919129572703838832115 | 2025-04-16T17:39:39 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -8,896.18096 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9201303406925015189135606 | 9201303406925015189135606386105233897176565581222926660198829452791386639402619940785422675801987158147157817720334557018841760755477877313404019438442782 | 9585481266502143576397997691930833720428388824167870776100474552643319385964464400690897001772370087223012250265748117989024702732315858319564451804397126 | [
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PO_1000097761243139702795073 | 10000977612431397027950730408436461944752962706762245444972281718618767947423960130562073039971099719007463447136195623232814404097831794127198831265496121 | 2025-04-16T16:42:03 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -11,276.17074 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4316473816542792003694904 | 431647381654279200369490413804374493860319988855843214736305611397517390449076231431072801023104828683775632427028684621756215651980026469579728551395462 | 1970051329480697301001445449079360767408677550126256255443468858881571721799384561982405392953891107616983295980620856566916279325374654534403534714006039 | [
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PO_1000054019232860832085135 | 10000540192328608320851355165090970633904803710930854384377456125208173645435876673730994235250928142718191031501287455383189921279622557809952837542526413 | 2025-04-16T16:30:05 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -12,286.499593 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1194675965837047992923977 | 11946759658370479929239772393671509040724439045447345040433110183689342106373225047243908872859938831801885787983296324862683788927273124947596364575254356 | 11051645976837716450674636579133719863404351319285431752925651514678184631234728087445564777663701285363470171393244770585233077829092099892163921901082384 | [
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PO_1000087382657082250836179 | 10000873826570822508361790606886500842731538488684200417442832632571762185115262229932294983726379978798860916262052506322760975210410681727507328930543636 | 2025-04-16T16:41:55 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -9,838.534368 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9073784564085352739554717 | 907378456408535273955471767647558529462794714962941098018499509862300712926609645335548499490404012382855596264130317242940843769796581485777306974459252 | 8672581386472010835499100242968477379544213468067626556594836020394686648441090456994985484304082571973361438615937398000697101889340775177979075839683440 | [
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PO_1000090237293176481323134 | 10000902372931764813231347226878627379007602320489154229810348398785537604589258340152582038910696535760418247163768453026382080794977684250113036587560886 | 2025-04-16T17:39:39 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -9,699.18418 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8592959209768427284584245 | 8592959209768427284584245272511720320753359574447774087798283378132645944778406568933510068574656867193087554472122659111861759833061610855183620817044307 | 11036992398000771244883357978685393617074206114741063327497085573259857867233335225526965197593922080878531038423744989953901250508911082698858329320151141 | [
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PO_1000055681809559035971629 | 10000556818095590359716296009066253921817077433636496203611966970652381371894633049223351368471499356404372790467994155306874765115242676495266628776900660 | 2025-04-16T20:21:52 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -11,244.507072 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4978705746301036051919610 | 4978705746301036051919610875037014579531447129765472817438513262933233137278781832508004835579305247581621486900116761505913285188962679600460510278765753 | 7658163689374698085266600651066220754069385914925221484074334015402354997154073900808873675834628139262643366130731662950064051519855136316851547184077626 | [
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PO_1000084308553451965608299 | 10000843085534519656082997309517587820333430738172829985332314096939687515073198097464906561277582576507405427261804706715336381581929563259799053424631660 | 2025-04-16T20:28:34 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -9,964.135343 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3594483786867760461730033 | 3594483786867760461730033159047868421760574238944036838570402790123947640837518479165130651002866032405368559632555384001311761328032660555299405914351973 | 7860552362267526875741916764653668109859141867537154504357466063821233011159316652744315938030364420002657858438829170507443850846980484944379374163265723 | [
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PO_1000084732231438261150649 | 10000847322314382611506494846952584130259098062269467365508374434044325915665539973014797325919717669718424454526721520822835563540322122485026060810758254 | 2025-04-16T19:56:50 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -8,200.227678 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1258737183558807416775773 | 12587371835588074167757734251922858809162087337135252112080638978450249761305748439739803464680622888438636429649658094844933603266474394679225563499534907 | 46475252634376387071797104710438647346664212280259506068329844193057697009838602611425614757624311961769255165687009840348562311877211441440476542847963 | [
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PO_1000034684359587979612419 | 1000034684359587979612419163538298669133237810263783121248705432849965094140848368815258735215728951298711912017021076016437723270336974479928465838433672 | 2025-04-16T21:13:40 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -9,705.096689 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1817324636314682681461206 | 1817324636314682681461206939829182137715247475047800879013052537444562076282127314589370527508629867686512829794828426672264171292588997677684680695457204 | 10496751815662591233517387925011475064176135057227144922571111983033663313548559388485920455321130894551340277808814144927747041958781056692748056828686852 | [
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PO_1000047982660245059478849 | 10000479826602450594788491084171173141352375588645232772749128222151494464989816716224148337149713254641495604094926356135343696879539242812828465773135584 | 2025-04-16T19:02:23 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -10,837.495975 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1005437787710956536055159 | 100543778771095653605515930221446245072374808843868124829042550798552036380339816406700458113074539035994310938012529928698396987130201190144041941816100 | 5639229477508110278511438059834521272515312232215182413016204483587793399744035617680381451197338407841666545552007300695169852262010955253616115176500464 | [
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PO_1000024670054079827030736 | 10000246700540798270307368754157964181447085916279926887569475173109255551037634847069694795360218158803718417750344236848472657073939654372905866998748026 | 2025-04-16T20:04:36 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -4,680.062295 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1073525315187872069115558 | 10735253151878720691155582137156229394933966075963256786740831273855783562718832891377605454339949865734398178518677053391759114808042911087638516054092822 | 12364653915716488049440861680973216422837401237889434413362745622750902488066108197940866521550580000440523468689104126469333577996411589740005027010210262 | [
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PO_1000098806413364925818927 | 10000988064133649258189276754341207050168150879216316628035486927133974882829893115770756494683121818565502098984033876946449969914385637376443957136919578 | 2025-04-16T19:02:23 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -6,851.786421 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5880733235387753969576136 | 5880733235387753969576136491001128674440301781305916452140186945035495398227613815845235752412678460079298696774157264938512774869383991774460324790336464 | 10582432915405719898262023799346353634442773240736344095119711802342968779118319813141021710541005793338340865380772621361994117951076649347519102579758792 | [
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PO_1000000707394953719012675 | 10000007073949537190126753380533344836047724761356501143691875898308385166476860431575842556161716546913024543106457218598750353893511119415284398510774956 | 2025-04-16T19:57:22 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -10,231.23672 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2527790828050147925621300 | 2527790828050147925621300492541530356152236794119186118506788262728580084601011211506578617516060430037956091294680953005270436098498391657500369068119077 | 10277160990269278027657571881217768300949134516869256944604677016017933555433258572957298394044391136705462355518372443247257307887179289083110641012143414 | [
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PO_1000020163239433106187240 | 10000201632394331061872406235321174130782963168218966990975887519578535769671079685791737852234721851256680173867675439518438596938104561511689292995187190 | 2025-04-16T19:00:56 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -10,305.794523 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2327231173024961696150727 | 2327231173024961696150727719856858126105679077841833716959135431525183511624942077877235447790828720984614090452513161261807841334622920083839166079691267 | 8254200402386751461109892101278225002677273993181610597766548623126854818837239463166281193596066611538461194567716389583301243442934362613999321216868725 | [
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false,
false,
false
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PO_1000084449274319450926174 | 10000844492743194509261749254531038302391883894517350429108271284517536159175476037586734470208648665710921323833725404863638474761347129241367864999306128 | 2025-04-16T21:14:40 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -10,337.555187 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1356600468162257789286597 | 1356600468162257789286597462455477409480359717850635163896572633557282225417285249612336244777642867820373257244734319799982402131793837287242239318403700 | 11738794217928050969958457252474070490075156013980436264628914169825410568677348405707492309301001477046257949534294830003430448499739504494929066178859671 | [
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0.636724233... | [
false,
false,
false
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"O"
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6,
6,
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6,
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1,
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PO_1000091163275970643896851 | 10000911632759706438968511044504167072502772325845448815792554901899802604648851869156103729089454650215783258614494015573069968464736575653411590117144819 | 2025-04-16T18:57:08 | DS_p4evspy1ntcs_0 | 1 | Gaussian 09 | DFT-wB97X | -7,252.876541 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1241633123608668005040539 | 12416331236086680050405397877649119064727871638729540031565629431857440487863235015211661426863710678468417987951348802057067916402713290125840983342878415 | 3154274403539787194959701642286547988445971672640666292515937394221708105173086309829554683163198825060975309912195626071341051583023558287065599168773726 | [
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[
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... | [
false,
false,
false
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"C",
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"N"
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0.2857142857142857,
0.5714285714285714,
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6,
6,
6,
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1,
1,
1,
1,
1,
1,
1,
1
] | 14 | 3 | 0 | [
0,
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"ANI-1__n_heavy_6__standard_energy__595"
] | null | data/MD/8030/MD_6599558289526804295458030.json | data/MD/2683/MD_3923555506777334087482683.json | null | {"smiles": "[H]N1C([H])([H])C1([H])C1([H])N([H])C1([H])[H]", "hash": "3923555506777334087482683406967922197486331923501975963213980486607755081812406598841143090302023456043706921006549342023705916080476262767842681238843443", "id": "MD_3923555506777334087482683"} | {"basis_set": "6-31g(d)", "hash": "6599558289526804295458030515190399469576698313746801492602257395914254839148296552696862209328473785492760569685272787210691926329327616077877044171385300", "id": "MD_6599558289526804295458030"} |
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