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PO_1000060959147922477161676 | 10000609591479224771616768854167228404550043282238282323423548232543670047912870601781393614646203423946885384402299863280703531409753285120613881093033762 | 2025-04-17T18:06:06 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -42,614.524018 | null | null | null | null | null | null | null | null | null | null | null | CO_8046238829124816487317594 | 8046238829124816487317594713308232099318132727315826254456471801333332468149060821558615581907620333237956950525813847386762754385560853683825517078387789 | 207365992451760977864687340030474204472883204670595388374758206753459675139585213593411070136076397339727025706370765729752504707195588203022315523204572 | [
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PO_1000229284240341895962597 | 10002292842403418959625971910723133522585494475921310216976853785275546017924018016380964699654455871810044253870650387299832563354528182947696093303131459 | 2025-04-16T17:31:19 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -11,885.319997 | null | null | null | null | null | null | null | null | null | null | null | CO_3070808150026661669538588 | 3070808150026661669538588212960546665585606481264509056148021249555307217241135409874142977319547584330571650316515448169165255355946647016436029826665612 | 11969451206634420342278501894915666517019859564171843013859591770355043836802512891340613734995716061763466778992497260931767319444068128620186061301069419 | [
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PO_1000294249560032092429115 | 10002942495600320924291158629781608027378634122406077246782691791602163628324669676854392498920026728894183602028516261128962934158412626762250635456060513 | 2025-04-16T22:03:29 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -14,654.268446 | null | null | null | null | null | null | null | null | null | null | null | CO_4625671048033628128215861 | 4625671048033628128215861080610452700692412102069219775787518805238436656575145589132952275980485602750963386179264768961020763613535948294471895580720248 | 2115406942514088580243548522797343082011039642308514557550786268133045440282182091306169559227003847087603814097084487815788331670628944362311168437887341 | [
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PO_1000131536646678379780518 | 10001315366466783797805181469411815978511248575088920890248473551455585469570100210421774111955256007618170298881393730772834649198777328402304194672386311 | 2025-04-17T18:16:17 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -36,221.810779 | null | null | null | null | null | null | null | null | null | null | null | CO_8764055205494821550769589 | 8764055205494821550769589745915968794800938831724191342314578571923448876678370373458518307163107851884034349031604119784791501531587686404498336934975680 | 11792919086956987322516547383030813138105852082383935382534283042541192773292500882033090213393990487809687424704651222456244206044343571744764666978765511 | [
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PO_1000154510616495926032954 | 10001545106164959260329548436836599336991262332098744093096475964417024105866694837253222816352467200335638222076438328375815416807180260168355002739588766 | 2025-04-16T15:44:09 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -13,265.108857 | null | null | null | null | null | null | null | null | null | null | null | CO_1260994513822802377450733 | 12609945138228023774507332324501106125853821942513730005175911388543376425490892790674178967123747492197076976102088897604798880284885390785460411679365365 | 366678915979059516864021053920026545042279094674455200934702002092659890785407246969675200395371659630329512953392124018856572646942575480711388945656325 | [
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PO_1000165368614815622851427 | 10001653686148156228514273541799216735860612718649512300993750768762320100113683740473446060698711298675025867490600227672867414632310222666236894134381561 | 2025-04-16T18:45:06 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -13,328.141364 | null | null | null | null | null | null | null | null | null | null | null | CO_4673717781165151729258918 | 4673717781165151729258918583067185332881403319206654262967628716630157141893915253836470698538368168801614739386398973491880844499103412478439697558634914 | 977331630472498353864269489989191868935619088929590515156058596366457520494120035305818507310526882420596486557102134968192122045450308738768835744138442 | [
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PO_1000125630186330017020487 | 10001256301863300170204873307844404531617246068162365820389013455254600001291950726845492467903476630828317024172290545760365401076197762921346602097799010 | 2025-04-16T21:51:46 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -18,079.62058 | null | null | null | null | null | null | null | null | null | null | null | CO_1289332841254489977378120 | 12893328412544899773781202682006660466525947501175573907287909602350521836326877977144314147965340714336120389760004056999418637053108662154457791750969592 | 7285978646667394446833562807654202048005409979923440491420290137294780464132880400330029119569468102245007128237034991944661185370509626750542847805875525 | [
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PO_1000159737405354793807997 | 10001597374053547938079975379926619730886250279500194145865606799062584526204939297597942993095225024525360524311772204251231303780454537016369296658981294 | 2025-04-16T16:55:24 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -9,274.928547 | null | null | null | null | null | null | null | null | null | null | null | CO_5866364558354212028862544 | 586636455835421202886254455848385997614155935699921544829365750476310144293545875221041408230016295253555605181689381466138747390930589397329758482046312 | 740865240576252905615348519242556867761514257798076289860177060150990696391368936032655463899828434206826522566080330452063184428501059311461520421497982 | [
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PO_1000172842641712938602890 | 10001728426417129386028903704869215480821116714597340859873590930424072708289446794731979641490845900486811559294447564633492987906262181779760859687156512 | 2025-04-16T18:27:12 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -9,308.958713 | null | null | null | null | null | null | null | null | null | null | null | CO_5707596391192311585068080 | 5707596391192311585068080644352679260806969595278603515835475286146078732264394061064980508830888910547564134028200831603746038598107234132267845811417496 | 7363815549242756396211651300646443452380850964897947526138718572095013363648192202787547763124803333042762626837018144796615692560995893527819706962710826 | [
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1.6461499929... | [
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PO_1000583011165408666087027 | 10005830111654086660870271736820593654601733785079153249632737010049735201244944358958796097186293402362269134622067283215698267346611037260453609032968370 | 2025-04-16T19:57:22 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -15,465.802038 | null | null | null | null | null | null | null | null | null | null | null | CO_1163203150454946968865154 | 11632031504549469688651541556666279873995929882892587905581850592225733235168894846454957335054790213574657795054253220227594149098024497496295981593529467 | 8667471283310867787162817226572421207512868477077868336759408882106893442953603063209214753713002594340108970643734553034042619355508895374669042177196796 | [
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PO_1000506883674137361132471 | 10005068836741373611324719291291464989348955072770994007065246842393266277214188059806945623002385158942273885544250906415535706774802322162995246510062607 | 2025-04-16T21:52:07 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -15,025.541328 | null | null | null | null | null | null | null | null | null | null | null | CO_9223699484193426862718816 | 9223699484193426862718816893352902828125445189952912393604821385432115351202515287516516166121793309921547988105777581046480932909383878670655510499876690 | 3857816467899029992528974691083868800014792908585629997034924694199862913170178496332083277722882814920960090227654267222994512719090180171759889125128733 | [
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PO_1000781331118321486420609 | 10007813311183214864206092346418123680117475628841748504093025463244415140481459797379672328204229588504091205781853415609422550233208626520715271590424643 | 2025-04-17T17:45:49 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -11,925.635505 | null | null | null | null | null | null | null | null | null | null | null | CO_5799738449293669259035843 | 5799738449293669259035843992136014211644423162656284174256496263203734282026633927868863565322919275147907585578147531830577973374539987025979944573047688 | 3541640262925928809509729851725910368786001641412640857649324454355043764346760796054004615895676761143653372164500463207221775322533272101910906887482795 | [
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"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_016__ix_3602"
] | null | data/MD/1982/MD_1058709701232594041361982.json | null | null | null | {"D3-energy-corrections": -0.020414846, "basis-set": "def2TZVPP", "dipole": [-0.191139817237854, 0.041588254272937775, 0.08626163005828857], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 grid... |
PO_1000726671631998121560818 | 10007266716319981215608189403071719255347727746822493506499310542670461023861065798490301235940110416980652330353422157887331714219723145746528308913145862 | 2025-04-16T18:33:43 | DS_mznjdz4oqv11_0 | 1 | ORCA 4.2.1 | DFT-wB97MV | -30,408.882882 | null | null | null | null | null | null | null | null | null | null | null | CO_1853800106512498188565753 | 1853800106512498188565753466224917998101262546843253221655499082344379224464628511936904325287100583070894935893500070612134281068326076117324488683813338 | 4257224518372630634531432251937757618064201149417655084750634846025145191170474586996248027872894100675779945718672427220803702460849418799136941911378719 | [
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] | C4H7N3S2 | C4H7N3S2 | A7B4C3D2 | [
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"COMP6v2-wB97MD3BJ-def2TZVPP__natoms_016__ix_7739"
] | null | data/MD/3850/MD_3316782291110633092913850.json | null | null | null | {"D3-energy-corrections": -0.025524824, "basis-set": "def2TZVPP", "dipole": [-0.9468300342559814, 0.21528629958629608, 0.04912377893924713], "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 grid... |
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