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PO_4554010574048997716884108 | 4554010574048997716884108961269383190651318470212852798813891362858777666393977097119093126156509831018448213833242971193560680819427251712609188967415164 | 2025-04-16T15:42:59 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -6,215.240248 | [
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[
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] | [
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PO_4556409223232962116822762 | 4556409223232962116822762387396553146429328719013235137843162245553544579320397483259730748206119374848629100436460094681541506119664559447769963673031271 | 2025-04-16T18:45:21 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -4,240.544009 | [
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[
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0.504240... | [] | null | null | null | null | null | -36.261502 | 5.537094 | 2.780149 | null | CO_8826792955714371214261244 | 8826792955714371214261244236458652983800188687526236593940613714791580718816885255860885948543871257255886972854634446768865867543156764090175448199315511 | 5255462762442746816924919519300274829209015996535670135576455207231949814055271424633733872924617521281464254813505313783081088946091444072548456240011309 | [
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[
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PO_4561747522929750929739492 | 4561747522929750929739492283323017254566711750190465449829560976641296817398115108752046946654708581088706303413283270549888003395325565778714456587244891 | 2025-04-16T21:22:14 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -9,441.551455 | [
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[
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[
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PO_4558573977538669515476565 | 4558573977538669515476565313903190885547134324224435313959520771588931226149202079060246647327770167764271259926756443856396490957737753904016862352063324 | 2025-04-16T15:44:09 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -5,303.443461 | [
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[
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2.055... | [] | null | null | null | null | null | -45.310646 | 3.866498 | 1.834942 | null | CO_7567384021378237967350907 | 756738402137823796735090737075027304568738939872412183683555102581669373469001909998334717893810235924277058129731471713537976259239537714706696994302994 | 12313355118704458710591673785243350900468953767220365867616678992436004504536378386339794252945307307295754084796146192022914319938855316428430671331674877 | [
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[
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] | [
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1
] | 13 | 3 | 0 | [
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] | [
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] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4558837265382703965167317 | 4558837265382703965167317399668956354943199630333215879037754870157115044923249944949298134195532013734442745355323149987804773020799537499534235611023818 | 2025-04-16T16:00:44 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -11,421.485826 | [
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[
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[
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0.323... | [] | null | null | null | null | null | -57.138983 | 3.811808 | 2.099343 | null | CO_1197237235132963692914335 | 11972372351329636929143357868459642600280641684089311261305184381172678489351837428071304182149961823390995322333028574791789917907583055923146058951082869 | 11015747891838492818057686541073257966643142211866099564428217327448334281546485987779248968317307163561499071597602075709786088940228395006273487175356166 | [
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[
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[
5.92992145,
-1.7589... | [
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false,
false
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"H",
"O"
] | [
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6,
6,
1,
1,
1,
6,
8
] | 14 | 3 | 0 | [
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0,
0
] | [
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PO_4559099225573275894303632 | 4559099225573275894303632813462088999772024812034185848593617862439308328497430819290100797541561909712198241536509940120946078633670894959645279034275434 | 2025-04-16T21:29:37 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -3,127.91395 | [
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[
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[
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] | [] | null | null | null | null | null | -13.076208 | 7.706906 | 5.1372 | null | CO_1632040734945270587956882 | 1632040734945270587956882115337254619913670690998963210348666942961236583659255827087613476393276144669231006584691963344760141487999682593587131009552156 | 6387529417233940732146937153422812133831029685589344734211554682760756130199213088036287895833187899517277873105062056830831790451256187392253087738506 | [
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[
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] | [
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false,
false
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] | [
0.2,
0.6,
0.2
] | [
8,
1,
1,
6,
1
] | 5 | 3 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1016815483059313944157489 | 10168154830593139441574896685251884097340049587242053191655450266556500421816729053766676080223291735629781216752858841670673679486009739758139643787276023 | 2025-04-16T16:29:35 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -7,190.486824 | [
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[
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] | [] | null | null | null | null | null | -16.704549 | 14.434981 | 7.500083 | null | CO_1252840454012522606660695 | 12528404540125226066606950003110300943337140954654880658869545935706694756414500364031126590887586829921358294264801322909598080663490957949028908681118498 | 9836358736849677006135533920585547435672041711978939261356364867877767340505516111467250884965239721976152453981015694426745571650804888064601178639499413 | [
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[
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false
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0.2,
0.2,
0.6
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6,
8,
8,
8,
1
] | 5 | 3 | 0 | [
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0,
0
] | [
"COLL_test_3477"
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PO_1016823346965442185821248 | 10168233469654421858212485447505446025607743033333006830725834133388525796570851971792191281234297882182556816519383128863878537329979545810853937765384712 | 2025-04-16T17:14:08 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -7,255.76838 | [
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[
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[
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-1.11320... | [] | null | null | null | null | null | -27.114347 | 2.482622 | 1.492894 | null | CO_3670237218032056533549533 | 3670237218032056533549533360144753011925480725439758865852548862907206929468738006579114377238233212798760398968865829839446865873026243458584272865601606 | 5906010315480280377175358821243982851671189132697998808009352191703033011226607154480358728368485641023674681327832874708463430509638003145661761834614280 | [
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[
4.32484785,
-0.5411... | [
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false
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PO_1055679920818064171406137 | 10556799208180641714061371350453781759959645080553109566453863165561377674254296804755453490406400932383804810838082662827098639918998872145996470985711504 | 2025-04-16T20:48:59 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -9,424.725712 | [
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PO_1054152721755139973074133 | 10541527217551399730741339506782519675816288127919582154930314143514823254676322164731035625593561558900824129221933645913683141419332111639807553176744307 | 2025-04-16T17:26:47 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -4,180.168217 | [
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PO_1054468871802117529334179 | 10544688718021175293341790963638884011237073417504211035226921108412688773599217990554927248077914761045938318902566876126557988697436780785500517343882684 | 2025-04-16T15:44:05 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -5,235.297597 | [
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PO_1054465372058030173252062 | 10544653720580301732520628609952398053405444334259248038623610468238717007879925382869109260027601383048396730706916185200832833383055770697598204250129789 | 2025-04-16T20:22:20 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -3,145.780127 | [
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[
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[
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PO_1016687041179173067994759 | 1016687041179173067994759754056825563152480479238910090999042965176834955035064132660405331507793865157152266819707401942594292595261781981574031490840291 | 2025-04-16T21:13:01 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -6,244.528607 | [
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2.3310668... | [] | null | null | null | null | null | -28.571063 | 2.814099 | 1.633035 | null | CO_1296282210799464670914500 | 12962822107994646709145007801423646049725110305654757082644545825607241204883067519255315419191945710452149152898800160701912114585799316605654514174701448 | 2271009232256072458216484068775427079016337722404433789116836242615648521665781924330020941802313863090579809763375456838577226155470085134972380716288117 | [
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[
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false
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PO_1054519921444643443275317 | 10545199214446434432753173502423605631774669488165968859868631564594300183189316606477568185668026665125056588375269747248656248006150446848360151022244333 | 2025-04-16T20:22:06 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -3,136.690845 | [
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] | [] | null | null | null | null | null | -17.773814 | 4.331941 | 3.19721 | null | CO_2240303037139556487584224 | 2240303037139556487584224761127945638153165105344824842491577191795757645695101705072300494729450872477915966126052421618751303858067956192787661143698401 | 8486810690861056842616035405555794322237155486384080853314629353314137655149594697478594805042977794486308140281871092221814242899424561062529775112979290 | [
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false
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0.6,
0.4
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6,
6,
6,
1,
1
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PO_1016104297965181071428424 | 10161042979651810714284248754949534155971318782635230819732987662476430574607717236144711299696347190099409571329594043153884117004420726853917752961489303 | 2025-04-16T16:31:50 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -7,189.206815 | [
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] | [] | null | null | null | null | null | -15.424541 | 7.68695 | 3.555991 | null | CO_1044092261272059847708847 | 10440922612720598477088477030437461705690479677134405489401428783851317854066027089771730264755925682038882891671171109892768712548571268364521150064257558 | 10836079141635348523302491894479716990918340947443534728259508017492884519050920830460282873565739710743983329606522091639531251619435803025717730949838861 | [
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[
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false
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0.2,
0.2,
0.6
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6,
8,
1,
8,
8
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PO_1016199838299063327093126 | 1016199838299063327093126750142671915306539162531242970685277956592598056751359531818310510885437230742272825053177845736273394230562929081418220131477718 | 2025-04-16T17:10:53 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -7,207.786589 | [
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[
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0.10137... | [] | null | null | null | null | null | -20.286375 | 6.353505 | 4.579853 | null | CO_9522104829473906337394754 | 952210482947390633739475446632642691784081661765815151791939817366666084755219369604340384182939539376770699228752874443988513678557489749325212699774560 | 5703021978590049821044119973055801865748097553844538559304854911064496227258844209636313117014377017240450466644694570736740055696601876311072544747118675 | [
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PO_1056496400101140206628371 | 10564964001011402066283710374648222644453529800899763908689173563153996103185715645876672936858204028349437785392954568052026022926274387041131803811731645 | 2025-04-16T22:04:30 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -10,364.491104 | [
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[
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2.19814... | [
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false,
false
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"H",
"O"
] | [
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PO_1017762964592295635584086 | 10177629645922956355840866380122545333350559282912039741031745393560238716543974161378233717825396358575888193243978236918197048842709193562390907329869799 | 2025-04-16T15:44:34 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -5,287.098894 | [
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[
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] | [
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0.08333333333333333
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PO_4594334323817769341683874 | 4594334323817769341683874754991441991263220013734015530579271103287488784672872424162531496750828624229081595872037739300517560239730377300398200365660073 | 2025-04-17T18:37:27 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -6,181.011126 | [
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] | [] | null | null | null | null | null | -19.925339 | 6.746375 | 2.854058 | null | CO_1635021980870299771787745 | 1635021980870299771787745155642611052890144239958317938132668756086233581172142091225770599007197599050544028560172509040816718959639591542549461138658274 | 11782176730101867052985256116436634622386200038257376446465639926393218872445794530148369116037066654976339088285598004584344546852411300575660994603533493 | [
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[
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0.4
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PO_4594481353049118458227431 | 4594481353049118458227431538705147620433775981455947135375728361036621184483817557717568637292536276491084201230126104251575068125747724981076689000472521 | 2025-04-16T18:14:35 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -9,385.972109 | [
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[
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0.07... | [] | null | null | null | null | null | -51.097533 | 4.419737 | 1.632685 | null | CO_1306691525874484694784113 | 13066915258744846947841131480190548758009912170123961101415724607165614886062609625749477691540028004854712656198615109670471683221565163294949924639333694 | 1588053528545823507684699223494222992701488060514051662364957027906945771648451250381240329379930996271195450670232975794313087165953339532334838613811798 | [
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[
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0.77494274... | [
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false,
false
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] | [
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PO_4594405666935056102167810 | 4594405666935056102167810354425555994090099419207639004875668021632933013102852351665556622241847666898326887016783176471793582598541982649810037843405822 | 2025-04-16T16:08:33 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -3,186.059923 | [
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[
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[
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-0.2685... | [
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false,
false
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0.375,
0.625
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6,
6,
1,
1,
1,
1,
6,
1
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0
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PO_4600959894138561144288833 | 4600959894138561144288833418324216865086416595942166178079305364085326214035491389511163027153877924957857241595389218227345929461952186954611418667114724 | 2025-04-16T16:54:34 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -6,258.775444 | [
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[
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1.55013296,... | [] | null | null | null | null | null | -29.09996 | 3.710808 | 1.799371 | null | CO_8537225111765767358781796 | 8537225111765767358781796090581247843144239592226566243763184977277379089621928990635735903523029217399699829772284573316447746770101936170017022438881445 | 2709342408935042650480158560957055768561665824065085606814797690185781210655101662403816159202782086535406629659965602299367138527225117565724907696319005 | [
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[
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false
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8,
8,
6,
6,
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PO_4603179420398087120301561 | 4603179420398087120301561287871631900306740254695045612720064846945636068992177877733612049396109983680148652724239607890515505745345308313860715058787456 | 2025-04-16T16:28:43 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -8,459.262573 | [
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[
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[
2.46022183,
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false,
false
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PO_4603005199616191130769351 | 4603005199616191130769351443266558923746025552140347555319515326693122671911774692233261237033486431380986616155703551800012214183087043289723321253611574 | 2025-04-16T17:52:48 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -7,208.468981 | [
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[
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3.523870... | [] | null | null | null | null | null | -20.968767 | 3.712408 | 2.015996 | null | CO_4801468083237071829931788 | 4801468083237071829931788029979903180806169556615563442872598865517578880806807105919746556650334673203490628961848123118129690902340365409870952517383269 | 9294791458716658722644903781875735731629597387911586374060561751816713772244968771578218336537683579809495233366617188358135980553385993566260789818437185 | [
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[
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0.396852... | [
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false
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"O"
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0.16666666666666666,
0.3333333333333333,
0.5
] | [
8,
8,
1,
1,
6,
8
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_1340"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4603889438479207462803602 | 4603889438479207462803602460945264726422866831249897139419078209337198848942663389387124887280330073715763278984729108194730046700631147261535420003007782 | 2025-04-16T18:05:23 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -8,501.422525 | [
[
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[
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[
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[
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0.00379423... | [] | null | null | null | null | null | -79.13957 | 2.31964 | 0.464033 | null | CO_1161474778211965152043437 | 11614747782119651520434372977414229690460311186543019128462176120063891851648109356620923319294390313264619059509004128676000293156012893711783893317334262 | 6340315740079082715185665723277830385815567219620243653235128171890047038408551908074179692508599766956672380479028160644743382365933006351647667696788757 | [
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[
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0
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] | [
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[
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],
[
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[
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1.67251977
],
[
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0.15252924
],
[
-1.42286939,
0.4133... | [
false,
false,
false
] | C8H13 | C8H13 | A13B8 | [
"C",
"H"
] | [
0.38095238095238093,
0.6190476190476191
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6,
1,
1,
1,
1,
1,
6,
6,
1,
1,
6,
6,
1,
1,
6,
6,
1,
1,
1,
1
] | 21 | 2 | 0 | [
0,
0,
0
] | [
"COLL_test_2590"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4593337620450128366835856 | 459333762045012836683585611757041347299474848064720302963443646267214536314755946898990300876357419288032227704701665431953918439421170051634847695269625 | 2025-04-16T16:56:11 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -8,426.704966 | [
[
2.3347254,
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[
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0.07454311
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[
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],
[
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],
[
0.16686393,
0.31228789,
0.61028646
],
[
-2.43339995,
0.551758... | [] | null | null | null | null | null | -63.37306 | 6.020517 | 2.450765 | null | CO_7348854639301899372041410 | 7348854639301899372041410041038966725968239675032280551294572087920522209127418483661158957979904381087632166489401703681624135639668574839471160842592987 | 4899989530728474075361751429939857153489359832612031689929081541643530469013906251064158163359376446338650495504534242432289185942444371841533896133574930 | [
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[
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0
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[
0,
0,
0
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] | [
[
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[
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[
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[
0.5975909,
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],
[
-0.45812474,
0.05769994,
0.47871412
],
[
-1.84299065,
-0... | [
false,
false,
false
] | C6H10O | C6H10O | A10B6C | [
"C",
"H",
"O"
] | [
0.35294117647058826,
0.5882352941176471,
0.058823529411764705
] | [
6,
6,
1,
1,
1,
1,
6,
6,
6,
1,
1,
1,
1,
1,
6,
8,
1
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_1505"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4593495604804901921646056 | 4593495604804901921646056732636824790889841709075618319587626985636105259795590308876407611841346384621748238024869578595879023168884596387000537697098065 | 2025-04-16T18:38:16 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -1,046.948904 | [
[
3.26230465,
-0.66104349,
0.23245989
],
[
-3.26230465,
0.66104349,
-0.23245989
]
] | [] | null | null | null | null | null | -2.737247 | 3.336712 | 3.336712 | null | CO_4890895204649671101308042 | 4890895204649671101308042826187969747897452808111030883578271784183702237501596949634976462573056977340487069555667901054915316529551034332734062222054694 | 4890895204649671101308042826187969747897452808111030883578271784183702237501596949634976462573056977340487069555667901054915316529551034332734062222054694 | [
[
0,
0,
0
],
[
0,
0,
0
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[
0,
0,
0
]
] | [
[
0.2000651,
0.02224357,
-0.00783077
],
[
1.61608939,
-0.26504717,
0.09330891
]
] | [
false,
false,
false
] | CH | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
1
] | 2 | 2 | 0 | [
0,
0,
0
] | [
"COLL_test_1661"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4593316500661786855253033 | 4593316500661786855253033040419513548910101179096703458883233911824364986876793428514391114199544563741237882493947763093429444193522486447174397970874366 | 2025-04-16T19:06:05 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -10,419.722046 | [
[
-0.11080056,
-0.4264612,
1.76782647
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[
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0.18236618,
0.66893515
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[
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],
[
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0.27475687,
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],
[
-0.37754757,
0.09713363,
0.13371381
],
[
-1.75730657,
1.8441... | [] | null | null | null | null | null | -54.353752 | 3.018598 | 1.720312 | null | CO_1186103548413498733421586 | 11861035484134987334215860052300595595539848760213449358557495927719691384116577102835182155560292429143513572494010633485588231766201587330118950734739812 | 2675793185370144341721609271867542345127019463349063957656436347084637286674771945408569309325649729235387739113063166572301151864548366590742109933592048 | [
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0,
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0
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[
0,
0,
0
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[
0,
0,
0
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] | [
[
0.71946645,
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[
0.29702493,
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1.58330944
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[
1.43073884,
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0.03794882
],
[
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0.70113748,
-2.51539937
],
[
0.52015847,
0.1804328,
-1.83272977
],
[
0.36314753,
0.69061758,... | [
false,
false,
false
] | C6H7O2 | C6H7O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4,
0.4666666666666667,
0.13333333333333333
] | [
6,
8,
1,
1,
6,
6,
1,
1,
6,
6,
1,
1,
6,
8,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_4981"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
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