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PO_4585181497191772848135029 | 4585181497191772848135029544363980069546074936730058801462576031538160812606259629959157868974044988946765238491670188310039334387565064266463963035135055 | 2025-04-16T19:05:33 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -4,221.487516 | [
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[
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PO_4586239945790187480982099 | 4586239945790187480982099891933499942512225609851077110621804417995963301559591332297207534877023226238002363456409565653838797328678016569812394122544215 | 2025-04-16T22:03:29 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -5,286.01371 | [
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PO_4586515849740538982529179 | 4586515849740538982529179434979231819648668439565176725095984103306162403588916810644940986743961243041176094888258731170877673356728741808066785539409153 | 2025-04-16T16:07:38 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -2,061.036521 | [
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8
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[
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[
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0.59896061... | [
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0.6,
0.1
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6,
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PO_4563298421583270729052087 | 4563298421583270729052087612145421857648427197008119066319822518686681883722274835978590154987056220755157777972155548087338422980710420052838105934808412 | 2025-04-16T21:43:25 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -1,061.591716 | [
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1,
1
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PO_4579788528041351480102417 | 4579788528041351480102417372797210004398685800306607526820220737054785587875567019802379542746772067156181510006137687889072383434758014684019329658491351 | 2025-04-16T18:09:14 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -4,184.483005 | [
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[
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[
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1.02809... | [
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PO_4560815471110971525010645 | 4560815471110971525010645276301285943494637175729467173301126671462372407229651115607134636695433866057415911444230448897002889963119398335109326471790330 | 2025-04-16T16:06:20 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -3,130.091822 | [
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[
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[
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0.2
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6,
8,
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PO_4569192375042873644562726 | 4569192375042873644562726443484138191420071520742278144850691307566808144638180497589208497785147801352297274778932334395547267951792200447945550640655029 | 2025-04-16T18:33:21 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -3,202.489743 | [
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[
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[
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1.45892654... | [
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6,
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[
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[
0.13501849,
0.91000749... | [
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1,
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PO_4588923943829727081148588 | 4588923943829727081148588395050334387507367084682826763166253150094314821605683850196984923416437130791297486523044873509513126327791029879322141675026507 | 2025-04-16T18:43:13 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -3,127.795256 | [
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] | [] | null | null | null | null | null | -12.957514 | 2.812732 | 1.651936 | null | CO_4405726488806572212039175 | 4405726488806572212039175608417211862640416115969199374392388772618834303448546460208896982983218875692279517915563744892735133218445949818234553719305874 | 3263808190996072207335120165222677581994323761495829186525752154644645413273177669423201381002275332523786010962464246675611626512085343924391992954500266 | [
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[
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] | [
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0.2,
0.6,
0.2
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1,
6,
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1
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PO_4590738919069071056365698 | 4590738919069071056365698922967736946287356394659295353087278868905455858471440939288630755000395009023998415279393402496899245125723231436876449091328077 | 2025-04-16T21:52:07 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -5,193.318655 | [
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[
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1.290505... | [] | null | null | null | null | null | -21.572767 | 4.820914 | 2.662487 | null | CO_1296055294228755602498981 | 1296055294228755602498981034663358443647739879600539147259100728485610718467089629930409839517744016950925257413348538260240530838452622111810953195223456 | 12791605232764728535920305978985433698227602472830791671626510842824271653127767927522532941500820872464579173590143487874975679624859586732365216958793485 | [
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[
2.92457482,
0.84773... | [
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false
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"H",
"O"
] | [
0.14285714285714285,
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PO_4597764355182796184538632 | 4597764355182796184538632587259272289167225816894046848013930487526161074094367642470261757837646222554646742610453052451161590907262191285277411581827190 | 2025-04-17T17:56:16 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -4,178.50262 | [
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[
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[
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PO_4597012364968251239985924 | 4597012364968251239985924045582739016784198153527975378612351946513486693014724351674499888261803199626826623076626440227143830128203717936177476529091947 | 2025-04-16T16:05:31 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -6,262.648884 | [
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[
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[
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[
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0.6,
0.2
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6,
8,
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PO_4592283780545857556092605 | 4592283780545857556092605677898591951277770269131409285496828307360732763833109303157778029145969472160337349678746424461323725014620306743841447933325845 | 2025-04-16T17:32:29 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -2,135.251934 | [
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[
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[
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[
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6,
6,
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PO_4587825215349236231970900 | 4587825215349236231970900284638463694014571378692359120015284260791997357387105441039086832526897676646904520361105784729732802714745746639215729242537800 | 2025-04-16T16:05:52 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -7,246.176254 | [
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[
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[
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[
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PO_4589700040124258622430600 | 4589700040124258622430600722377249738977023289605212148665537650413537795275419351773771649582798001479914811426193543583459781818370805986155731382591886 | 2025-04-16T20:22:40 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -1,044.22347 | [
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[
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[
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PO_1056617755577979754966263 | 10566177555779797549662637187880715487708111831357826165659942103661416298490177288441988566714951002160922502151418466454996289586832919753546533881763428 | 2025-04-16T18:54:19 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -4,163.558034 | [
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[
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8... | [] | null | null | null | null | null | -18.226575 | 36.080596 | 12.801357 | null | CO_3994749690644139561220902 | 3994749690644139561220902565113440891000396780265293494923577283002393639826583525200788310487809089803863134618905473612730843206036795635796010562210390 | 12609931231048528358419703924581549759431779683183213763166479641179017917825587798848637449011082000031547105113796923952923394189189284602295845700407060 | [
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"C",
"H",
"O"
] | [
0.5454545454545454,
0.2727272727272727,
0.18181818181818182
] | [
6,
6,
6,
6,
6,
8,
1,
1,
6,
8,
1
] | 11 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_1277"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1057413557472606573086572 | 10574135574726065730865720543467083810539311957336913193331194813820708449440242180483872876638282816457931724259946258539349413935328107865869544140817186 | 2025-04-16T16:41:55 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -4,326.193271 | [
[
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[
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[
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[
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[
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0.07929628
],
[
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0.11197... | [] | null | null | null | null | null | -53.321066 | 3.765345 | 1.368587 | null | CO_4608589894451557143550646 | 4608589894451557143550646857627411225857422536819408127295285246237192203563776937839878744237853896293653516014309343224348219095757335566725697938343236 | 11122752781132965372306987924301732850281811710179666978706077741065121779559089814379754314987707465977715119172436029203137080086284032723534814720335263 | [
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[
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[
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[
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],
[
1.47248492,
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-0.83955384
],
[
1.17791344,
0.827822... | [
false,
false,
false
] | C4H11 | C4H11 | A11B4 | [
"C",
"H"
] | [
0.26666666666666666,
0.7333333333333333
] | [
6,
6,
1,
1,
1,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"COLL_validation_5275"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1058004292486124386121654 | 10580042924861243861216547098124117624859424844491158640258263708645448063976501656061221336697346762530178395306329453057747104846865089443182515869116125 | 2025-04-17T18:48:22 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -10,454.143079 | [
[
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2.05134491,
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[
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[
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[
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],
[
-1.62710717,
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-0.28532894
],
[
-1.43353314,
0.98... | [] | null | null | null | null | null | -61.338906 | 6.418597 | 2.245663 | null | CO_1064193113424387203782730 | 10641931134243872037827309556577940906792066779788485909065196965356128565182303749526308334659637119222575923401594126441892651459640470185110373873544774 | 4087907029414874977274067463865213983398433603831362178992629557712184197521399316496369945607141353380306125422619645154011974938636782209067594178727174 | [
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[
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0
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[
0.68667313,
0.39149079,
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[
1.14348943,
1.59956171,
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[
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0.00606544,
-2.02044964
],
[
2.38175822,
1.4794316,
-0.95855514
],
[
1.22688957,
-0.1527255... | [
false,
false,
false
] | C6H9O2 | C6H9O2 | A9B6C2 | [
"C",
"H",
"O"
] | [
0.35294117647058826,
0.5294117647058824,
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1,
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1,
6,
6,
1,
1,
6,
8,
1,
1,
6,
6,
1,
1
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_3430"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1058010972382078233489071 | 10580109723820782334890713450573128837931884085611809626335989151289062805779225313362147385600574988254674862646403777165147685888169134981211763001367502 | 2025-04-16T21:29:37 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -3,206.290825 | [
[
0.85399131,
-0.52075601,
-0.02032449
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[
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1.23853334,
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[
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[
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],
[
-0.03331318,
-2.00110985,
1.8197254
],
[
-0.15441837,
0.81791... | [] | null | null | null | null | null | -32.502035 | 3.950876 | 1.982132 | null | CO_7706533268502625754274701 | 7706533268502625754274701516682394839578547015565161789540517238185559303033134177411033840833484674510647271854800332540987097180030841329313153603567365 | 7142160670701103913987058828433037566965370330286826571278405696722199606998309462337212357058649139540594488850937049247192220516068079661037492208187805 | [
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0
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[
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0
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[
0,
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0
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] | [
[
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[
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0.07720755
],
[
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[
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0.17760811
],
[
5.84288546,
2.34007613,
-0.19195162
],
[
6.28731494,
2.9775... | [
false,
false,
false
] | C3H6 | CH2 | A2B | [
"C",
"H"
] | [
0.3333333333333333,
0.6666666666666666
] | [
6,
6,
1,
1,
6,
1,
1,
1,
1
] | 9 | 2 | 0 | [
0,
0,
0
] | [
"COLL_validation_3089"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
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