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8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(OCC)CCF"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1130016377907996876654031 | 11300163779079968766540311008936559764453231383496657116126235594527139053811975776259017963567092173538695981250298315622139582647974821016074552585517295 | 2025-04-16T21:22:14 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -117.914363 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8652331464918523009346943 | 8652331464918523009346943910997313957139756202801861338645312120006668806887775083790955951169656761343878018395923968586514689891599020189413376866219115 | 14779528647205311919678374658811351336805833006117900219558756242186214326048416885890868875731425980589713453033008791508810153742501797212236472613929 | [
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[
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[
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[
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[
2.139428,
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[
0... | [
false,
false,
false
] | C3H6 | CH2 | A2B | [
"C",
"H"
] | [
0.3333333333333333,
0.6666666666666666
] | [
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 9 | 2 | 0 | [
0,
0,
0
] | [
"nmr_37"
] | null | data/MD/8568/MD_1102277722709979157008568.json | null | null | null | {"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"} |
PO_1128476093022509760478362 | 11284760930225097604783620996234820481619250331782064899694838778325788740233258328124167275900228800240501958142937544621550188053057221106042989436643012 | 2025-04-16T21:56:50 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -225.009789 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5525880591046130295525648 | 5525880591046130295525648002727750027380990246663710685285922766179217394562125587783955144418188844609260382439517978921845184305869052956545562831362304 | 11879041418576675164489111403206508570316069336625229459964998963128766139255177240616435518255587549218592353131124250243712514942975130416404143103815343 | [
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[
0,
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1.142911,
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[
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[
3.751028,
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[
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[
4.318588,
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0.784845
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[
4.103574,
0.0343,
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],
[
4.104039,... | [
false,
false,
false
] | C3H2N2 | C3H2N2 | A3B2C2 | [
"C",
"H",
"N"
] | [
0.42857142857142855,
0.2857142857142857,
0.2857142857142857
] | [
7,
7,
6,
6,
6,
1,
1
] | 7 | 3 | 0 | [
0,
0,
0
] | [
"nmr_60"
] | null | data/MD/8568/MD_1102277722709979157008568.json | null | null | null | {"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"} |
PO_1133119501734133466399385 | 11331195017341334663993852646987655101340845622239257472034682744790051390052548206826087033026787832469129731592856541577808226456318056906055517532208793 | 2025-04-16T18:05:35 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -1,102.73602 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1265048407620509725054609 | 1265048407620509725054609466345953790338531894404439627069868832596257083008788920501677430422503480471832670020628225467958446012395863662335630262836191 | 8199515277534207201848716162833770278258714142911484785770025207105962712183119081510683729753347062191031087300464850951569016710278237474742569366375125 | [
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[
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[
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[
3.060527,
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[
2.695905,
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3.500414
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[
4.077293,
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2.098916
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[
2.16592... | [
false,
false,
false
] | C4H2F8O2 | C2F4HO | A4B2CD | [
"C",
"F",
"H",
"O"
] | [
0.25,
0.5,
0.125,
0.125
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9,
9,
9,
9,
9,
9,
9,
8,
8,
6,
6,
6,
6,
1,
1
] | 16 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(OCC(F)(F)F)C(F)(F)OF"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_5881117936237255068030742 | 5881117936237255068030742988725060619224556885699484338355537142801036266001527465970886053221240768783227867472991791920809205075210618791837485358908438 | 2025-04-16T21:27:46 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -729.895395 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3116155234701308883151764 | 3116155234701308883151764119704862567455304143175382441927146818688888297595177711891672154576898352097735192754924839572761421030279206616801532393586826 | 5206041305060445560626715314147011706046658252616304434587679371741395523956355787667238183343863547994831729653814322699029511336437973896697128760675395 | [
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[
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[
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[
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[
4.296253,
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[
2.880083,
0.953967,
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[
2.478... | [
false,
false,
false
] | C4H5F5O | C4F5H5O | A5B5C4D | [
"C",
"F",
"H",
"O"
] | [
0.26666666666666666,
0.3333333333333333,
0.3333333333333333,
0.06666666666666667
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9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(OCCF)C(F)F"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_5897914139984100891097780 | 5897914139984100891097780479336565165883806578336047151035178904518289731460832984779333217978161649380645901301556592912647111014493137208284038327516557 | 2025-04-16T17:49:42 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -1,419.336097 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1103454002130442966038565 | 110345400213044296603856535501943211058695205047344901306818874498490561645043192395909437876120511104934645060383789522132563951255424004364098117056380 | 5371465132959291542503722913009454060799355257732082323672619440368115782457172584003924684122350735159862745458381057782964813458244933661058211391534077 | [
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[
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[
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[
2.710366,
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[
3.071325,
0.839823,
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] | [
false,
false,
false
] | CHCl3 | CCl3H | A3BC | [
"C",
"Cl",
"H"
] | [
0.2,
0.6,
0.2
] | [
17,
17,
17,
6,
1
] | 5 | 3 | 0 | [
0,
0,
0
] | [
"nmr_10"
] | null | data/MD/8568/MD_1102277722709979157008568.json | null | null | null | {"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"} |
PO_1134986965585741409249489 | 11349869655857414092494899600664888288676224765328914625026409416224043526385665862488567562578326713311906024811224739285799082636858923484160959315091497 | 2025-04-16T21:37:22 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -649.359306 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5998116821865439900902821 | 5998116821865439900902821514957873830943523618344210439600072343639290516719002547513867170981298900674743238848709286616578480472887616866616558305791435 | 12243358793108524223183120825069075409508547671061573300554573511262429841020641500229297944925669253968272588662244767605627221473724687386162082267649848 | [
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[
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[
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[
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[
1.048073,
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2.250566
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[
0.372032,
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0.87483
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[
2.... | [
false,
false,
false
] | C7H13F3O | C7F3H13O | A13B7C3D | [
"C",
"F",
"H",
"O"
] | [
0.2916666666666667,
0.125,
0.5416666666666666,
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9,
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6,
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6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(F)CCOCCCC"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_5906206743689287549664456 | 5906206743689287549664456706034932153508850653193294708876826895146522803190878139059329400396997601644017431822988552818193306316722888647337987132930785 | 2025-04-16T21:28:46 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -312.290697 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7736852229377733609954024 | 7736852229377733609954024685592196106723877472434376711205891642819047442491684069945943075438324878098082533980204661963915788668449632371405834327564380 | 11806413085623177680050388375167471600558420097941080377454028959512966585905800042621469587906492611383307500982856046943471206766611067698802351365631191 | [
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[
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[
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[
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[
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[
3.71832,
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[
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false,
false,
false
] | C6H14O | C6H14O | A14B6C | [
"C",
"H",
"O"
] | [
0.2857142857142857,
0.6666666666666666,
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21 | 3 | 0 | [
0,
0,
0
] | [
"esp_O(CCC)CCC"
] | null | data/MD/4048/MD_1326505941519380428594048.json | null | null | null | {"basis-set": "6-31G(d)", "hash": "13265059415193804285940486986601840844167690830119652120650823267020981355326059468241401111637652389167693306665581583981856242021428872146855715896629420", "id": "MD_1326505941519380428594048"} |
PO_1138711100100786918895099 | 11387111001007869188950994299475672857111779357564538251754164584112246630634993823836355325092657935822803409855424035023033960466237443550705447328924487 | 2025-04-16T17:44:01 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -670.000779 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5897209146376879871924595 | 5897209146376879871924595133376758082547301641425951396008956088471254050153234709732311465127380553852808637432471839240274540962194552163031413743842842 | 13337088118084716717041933405729954388033798453633781115818539101573690829489471166797676935409496089732217493544591710633638751602806622602346002638946999 | [
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[
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[
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[
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[
2.645278,
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[
2.838615,
1.344103,
0.454438
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[
2.1... | [
false,
false,
false
] | C5H8F4O | C5F4H8O | A8B5C4D | [
"C",
"F",
"H",
"O"
] | [
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9,
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8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(OC(F)(F)C)CC"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1139361293086938023090212 | 1139361293086938023090212762625117412526965172153240449685749023852004571669760819251653891163569114582279442466460226276038846520385096779305057531805798 | 2025-04-16T20:15:53 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -669.971264 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3202461707995938927068068 | 3202461707995938927068068142690508550942318402794788741036141388270384797220097338979482298096873074405678073264969319061454114943364541030017611958054322 | 6075635197994128040843268521047905134502106578348778994020384229962633213878879222182604089184937185809066150877332288687450338388998329697822553380332234 | [
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[
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[
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[
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[
2.530705,
0.010251,
0.079591
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[
2.939901,
... | [
false,
false,
false
] | C5H8F4O | C5F4H8O | A8B5C4D | [
"C",
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"H",
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] | [
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0.4444444444444444,
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6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(COCC(F)F)C"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_5957408952813314774275752 | 5957408952813314774275752866929938456943443008409940218399653583353864485580267507793931310280454042260871354042004845246129060864664601516887322225133433 | 2025-04-16T16:10:20 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -1,220.800848 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1332991661616360798255763 | 13329916616163607982557630167269554919976609907486014197336968164253228847005834505674535882171469276243231935883128882360506734532334675703510143462833641 | 11095683549557092397900994772195856414253958660645627131690785098928586890416012718959153206038168061105950950416710278186276294019437188067138608044622187 | [
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PO_1141390726953241279103083 | 1141390726953241279103083906529893845127505389093253729746184184576996624316705264422609483352818222712961036303223271120665071270194903975619654233103304 | 2025-04-16T20:04:51 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -868.47477 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8299943528222378750909719 | 8299943528222378750909719095471130900511292743042322599645050066583866570842918160038389231690412523509830672721829756776964767444217336590145015417566703 | 11775254679824934541319379930155430364763884003207605541247772206723458856761164857456853634868668434075127097368837752728487543493422316400335188082549832 | [
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false,
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1
] | 18 | 4 | 0 | [
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] | [
"esp_FC(F)(OCCF)CC(F)(F)F"
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PO_1144058564601125666433495 | 11440585646011256664334953265040125157772054192328610080906740470750545457556293829068629227433879139134730687661021658304000333614510045035634690129809893 | 2025-04-16T18:33:43 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -471.481085 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5163513960484109910938582 | 5163513960484109910938582889511092141912663046471373719003167574610319116420718791854102483375451343440471031713613483335462807773377225424192574950897572 | 7478327711344520754670206237070931116941669634091838441587026882285061768802915126655548656316744184381552917501186619178767126675633689902016153103042031 | [
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[
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false,
false
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1,
1,
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1,
1,
1
] | 18 | 4 | 0 | [
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PO_5970997480057251638757333 | 5970997480057251638757333043430939130045097344504755539464077309463898499329117741641059809359896776999272465794710191241496858619448453850128741670403552 | 2025-04-16T16:48:30 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -770.377557 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9229748560244967782876805 | 9229748560244967782876805029935632541198051171449460274050395279588012193649937643922404028559875705622291013472363559286584341148851895866306568161383370 | 8511966955449791594889054651741736733498476565146290478672413674956362698307629241582954861062824199187349898921059376675980694780399807002256704952655185 | [
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[
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[
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false,
false,
false
] | C10H22O5 | C10H22O5 | A22B10C5 | [
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] | 37 | 3 | 0 | [
0,
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] | [
"tegdme",
"esp_O(CCOCCOC)CCOCCOC"
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PO_6009339343452715847753206 | 6009339343452715847753206323888397429902482770271404927465722534742403426146979918045008924894071107991896059258513466232719221943441202156626855372225986 | 2025-04-16T15:44:14 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -93.432445 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1062424904973194265497969 | 10624249049731942654979691105256982128762041046503897429011383041176147892306510203613801578220694135451131984957837260867659465235300742382652086485082259 | 10624249049731942654979691105256982128762041046503897429011383041176147892306510203613801578220694135451131984957837260867659465235300742382652086485082259 | [
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[
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] | [
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6,
1
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0,
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PO_6016201260803163508746648 | 6016201260803163508746648873158597329212056608566678053050654703280628017524781464729219193195742729489957804594804032683283056612095423205907895540027146 | 2025-04-16T15:44:18 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -273.016715 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1290632000680852811476067 | 12906320006808528114760677302195658295530028405417468423849216590169430905553738219091973349532829831777519155824898042454726000294383336977942785194332674 | 3450069896296143744146431861692100605608535519066782482722566343950769631400821176531376476902968197496959670080422962705131871608624970461470621288167842 | [
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[
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false,
false
] | C5H12O | C5H12O | A12B5C | [
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] | [
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0,
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] | [
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PO_1147814174303890432442412 | 11478141743038904324424121608399944452394803606641888738823420996375423730650822157145200962214327218282694749067677054443627652738346111787645280401822356 | 2025-04-17T18:16:17 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -232.481347 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1021058763636879664516642 | 10210587636368796645166426469477340567598832568516042561592508417116402378997589040142400028725294952440140833481805888055053257624708659418944674579482375 | 6625644414741528256126224878426726727187273512306470331430383531245474116891047269495204854772368448089646785315146401688958224651545816104906712043602049 | [
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[
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[
2.10852... | [
false,
false,
false
] | C4H8O | C4H8O | A8B4C | [
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] | [
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1,
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1,
1,
1,
1,
1
] | 13 | 3 | 0 | [
0,
0,
0
] | [
"nmr_41"
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PO_1147789837454262299103124 | 11477898374542622991031245906838318386774760385201885756766263885458275649617432101702907783278746482744610982770484195970380622555038633483408720051658784 | 2025-04-16T21:27:46 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -268.401908 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1026740796888954893673496 | 10267407968889548936734961322927140558091731284186141563801124778527038114890328362625158329751816351961750088268076911167847075536473860249731648784884151 | 12118618990160476192515815106637125130270313164121060793244404809190567934150477913778562476623910438721800578141413722704609925845070404365009345166179586 | [
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[
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0.997409,
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[
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false,
false,
false
] | C3H6O2 | C3H6O2 | A6B3C2 | [
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"H",
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] | [
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8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 11 | 3 | 0 | [
0,
0,
0
] | [
"ma",
"esp_O(C(=O)C)C"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1148323047699723719529150 | 11483230476997237195291506825860127954521947629489326433499261393864862270090223947159576921924268856341325838283626583858022586245936938306237539035961915 | 2025-04-16T17:43:28 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -510.788791 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1229210663012505995230046 | 12292106630125059952300466759020360332497840226739731128888520039403523824303779097556780468530117970104788687770952276267433271889897690615302630389293602 | 4873413021018426286492604553941393400049532891438060853265345970602842488751030771633630641014137685643701463596996998073469834052965635182907725374681028 | [
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[
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2.31564,
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[
0.922212... | [
false,
false,
false
] | C6H12F2O | C6F2H12O | A12B6C2D | [
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"F",
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1,
1,
1
] | 21 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)COCC(C)C"
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PO_6046906529421306699858877 | 6046906529421306699858877341578517578875104703371528248264391140113317545489497599209730996765647108992348899275067108945406666517426807238781333702571054 | 2025-04-16T16:43:28 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -1,379.965982 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7167271315705489427897148 | 7167271315705489427897148799114103389429627741280426845445729692977169539178298724618272402556245936486472770809670590340311603510208114105948960892196395 | 10803072558465975147377831736371542341106166835538257374908399114230651029357073241704734295706138193431528196436420709408109830953362798963017025543926071 | [
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"esp_FC(F)(OC(F)(F)CF)C(F)(F)OC(F)(F)CF"
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PO_6060345828826800050699069 | 6060345828826800050699069025113270799202144507500673316815253365916297324346045516673503979566124287894313353118213409007870016530101886422267705452002723 | 2025-04-17T18:16:17 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -233.663449 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6508333014376713018841423 | 6508333014376713018841423004600661870052156897015631149137259517348492050939411213179817609739497305340955881032739311417035889933152085197790877292358370 | 5293880166448762640406841267071363176915563546444965713922169900234847706284420663254413051449049474063360116881046484476348268240746862057117122097558784 | [
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false
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0
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"esp_O(CC)CC"
] | null | data/MD/4048/MD_1326505941519380428594048.json | null | null | null | {"basis-set": "6-31G(d)", "hash": "13265059415193804285940486986601840844167690830119652120650823267020981355326059468241401111637652389167693306665581583981856242021428872146855715896629420", "id": "MD_1326505941519380428594048"} |
PO_6058577781711499491567246 | 6058577781711499491567246652091336726326080076082305982460809084687313294495699771295100885613288954080451097219767529745393560753232193081002727402927395 | 2025-04-16T21:21:56 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -1,693.010512 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3160019110265433405278502 | 3160019110265433405278502191002604022735696704092624192176581901847032822364470681006609350002723941294762649603044018392120402175169949114698594533944703 | 13345100912674181407241629617404693944376650017138131195881103212113102940196891878396848559337450727136271600599094460371289582688803819587442102262781143 | [
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[
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[
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false,
false,
false
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"esp_FC(F)(OC(F)(F)C(F)(F)OC(F)F)C(F)(F)OC(F)(F)C"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_6047656667818204663322923 | 6047656667818204663322923373172761417125499183425654838319336382795840165682465013510661737834611081777961942146923895391745183204386672873537802874155631 | 2025-04-17T18:26:41 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -218.409731 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2099453576323090992750380 | 2099453576323090992750380336751602480990533494614447010857681140565522296455338582164183559341526905070619977963915778453862790006569338151042197922227784 | 12258722769854739034602754606237111841509001359889998300808520587122535159564983280778406403390345841714863450600559383926372489766541228220754866334774647 | [
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[
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false,
false,
false
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PO_1153238628796549722713598 | 11532386287965497227135980807751012250658554955175721892006069018928063083845351106574179553360896435863575620455090604501394227249282754701659800628780611 | 2025-04-16T17:45:46 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -197.785926 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7781479058987016830379746 | 7781479058987016830379746967810087244931804561477149658365346088227810872498494575328083700920437823477867338394543170910341984123918466587907920220977706 | 4275616101057460613224139883316274360280654290631681736689386533774593037817414199057938241593360059118508669957359842867259477327172476702289510404853702 | [
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[
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[
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false,
false
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PO_6069044487807623758015455 | 6069044487807623758015455757222354871114122450946973812864849095658439794121294223008121061773842797141053692452463064077044228270319162519760735918485876 | 2025-04-16T15:43:39 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -847.836144 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2218359129078532932684988 | 2218359129078532932684988765643525267666587334006295134124912665432885392500039266112119163662228120729848735839840568749270432520980348946678289705969222 | 12729641038948536369304681485115516599136006669933564317225230694077113227249389224077510962397260261623264280824217666455860604144246980804103839024914896 | [
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[
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[
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false,
false,
false
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"H",
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PO_1155182390962153927018414 | 11551823909621539270184146864465530648198479573476591479857770853983887368250061720901962693940729820293088274590303595464305803526286388977995319197245908 | 2025-04-16T15:44:09 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -893.92771 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2426537240452890116585144 | 2426537240452890116585144072647133302836774502605330707972212094942485041838228793840182638656399282498418825031960353937937342121285246238388384145836322 | 7238144733813568423022813114205576599558199324236202845665824037818676034315383328520087723356715681726625415761831603533157160267164788966784793895224032 | [
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[
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false,
false
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PO_1155788023227979158984717 | 11557880232279791589847177932491497494542763105142917741404500590429024149142563519400257863520301635664784078766044655287751181637458107686111375959334931 | 2025-04-16T18:11:11 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -1,205.492563 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6850194114681515415812613 | 6850194114681515415812613431841569835316689106559689352249440643272561178559378638798113343866969059611765527507338781316144665104249365938735762112297242 | 13083115436209441003358647836938491599135458227318180232189844026459618217111655965267410763606553739143644490107104660141821919300191666234877298298158833 | [
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false,
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PO_1155662293571344561031682 | 11556622935713445610316829999540270494579750439751442717895545865467723565734577186767898795357383883818544445035763905092648215624013246194311219984265587 | 2025-04-16T21:51:00 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -967.72134 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1031798567778104819280386 | 10317985677781048192803862625960221322786786836129336548737171220977233199882251084490545798585606565033697126250761060677374173921171951584746326569184623 | 11529176116573254299281446727866247086093647761166549665518426547794568970596754760615097518042839405562596718047007034791909901284014177361044921862776552 | [
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[
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false
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PO_1156566581783133596358462 | 11565665817831335963584622614577513558688613515257143066433542810870537924630787067593113020895170264977525434755174396314095165442383200706284683603202170 | 2025-04-16T21:43:16 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -411.564168 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4228436612542562950073059 | 4228436612542562950073059373103831463275817500046881590281684485079304374459016971692347091239705515020287129152896496021292422777034571007375682765529754 | 26494740890749962879837753632666120005460170393250803835174834531941662636405103841386581076641479228693743783154945831663322431611145892284809732668722 | [
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1,
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0,
0,
0
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"esp_FC(F)(F)OCCC"
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PO_6319356352950691196314099 | 6319356352950691196314099024807901657613578766262371082599748257905614685700048515837469649595067777193990587848088452688159620961122438316739394581678746 | 2025-04-16T18:09:42 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -432.182462 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3167043554073336167938380 | 3167043554073336167938380350531355866127282101285354395159834122801703715087925546039760835572534262736912797880434038415368756602868387069583299151326023 | 4168669974358304451048807717075341288246102121403457835607499528903900370000484705665602134237289884743699550726187500284095967077775968796531007156774088 | [
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[
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1.931635,
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[
2.435815... | [
false,
false,
false
] | C4H8F2O | C4F2H8O | A8B4C2D | [
"C",
"F",
"H",
"O"
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0.26666666666666666,
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] | 15 | 4 | 0 | [
0,
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PO_6351095107644221755011974 | 6351095107644221755011974606535382319073572717936768293970692970380319166856819203717411615011019875667065751660929995719019006453860351523912996611442253 | 2025-04-16T21:37:22 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -829.152588 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1055959748238279014088873 | 10559597482382790140888738778092217710984433785237394538832198028024184033852889846440626271567120977658902120341022252439256892610940032255861177387784334 | 7615252130367643895953232648821898536265628232614935180644000167635696443241281462330834674153026447501476874662188033782395212047218428502281924351667559 | [
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[
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[
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[
3.798695,
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3.861079
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[
2.203425... | [
false,
false,
false
] | C4H4F6O | C4F6H4O | A6B4C4D | [
"C",
"F",
"H",
"O"
] | [
0.26666666666666666,
0.4,
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9,
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6,
6,
6,
6,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
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0
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"esp_FC(F)(COC(F)(F)F)CF"
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PO_6347120919762615666413625 | 6347120919762615666413625949745662345351701170449112642768428838019353984259973111714718618405655170755548913187568976216224443392342820591877055750206665 | 2025-04-16T19:01:02 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -705.873425 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1069152648264588189090819 | 10691526482645881890908199197352879953250069966665786111514513504847848266993392495575479387040490625497480226886455543152438048066258406312315882784584908 | 10404516381476886785869049991795753603585457815798342764575069324050127038936047274365129093223115072756703469822967024000062382714684971556626925713292379 | [
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[
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[
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[
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[
2.874157,
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[
2.467811,... | [
false,
false,
false
] | C4H6F4O2 | C2F2H3O | A3B2C2D | [
"C",
"F",
"H",
"O"
] | [
0.25,
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8,
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6,
6,
6,
6,
1,
1,
1,
1,
1,
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] | 16 | 4 | 0 | [
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0
] | [
"esp_FC(F)(OCF)COCF"
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PO_6358116535722474823870807 | 6358116535722474823870807800448221291605699675476980099349063775451938406510008921795120862144157600772056735206944047180988078049988916459705217494301366 | 2025-04-16T19:03:49 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -530.962364 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1546158713878731763485189 | 1546158713878731763485189181089886147589759878919133785663937592670095877103043066973907431985230084056394736310757976065882635896397699948324576269357972 | 9330260308005373333688539535774065560997764033233644297218612949240556711331916259180490614198289100887452520237449491429475074727325642422861738987296872 | [
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[
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[
0.973993,
0.918022,
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[
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false,
false,
false
] | C2H3NS | C2H3NS | A3B2CD | [
"C",
"H",
"N",
"S"
] | [
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16,
7,
6,
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1,
1,
1
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0,
0
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"nmr_91"
] | null | data/MD/8568/MD_1102277722709979157008568.json | null | null | null | {"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"} |
PO_6360831601708524462276235 | 6360831601708524462276235893795182176884080321467052081678392250918559103896129641680596376785719986320942207051362570455771499315774973875197262035732558 | 2025-04-16T16:09:51 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -876.212163 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1244392408361140553576445 | 12443924083611405535764459085270504869332414624925015362640613396155081339144912211970647096124163366059228804788397547249754085828391691367349060780881588 | 12094186197350755534362792630730999769251584338154262052067075598175805450827455301315763816395111195874531066651008019483894481129234348517074723237607135 | [
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[
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[
3.117893,
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[
3.470... | [
false,
false,
false
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"C",
"H",
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] | [
0.2,
0.6,
0.2
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16,
16,
6,
6,
1,
1,
1,
1,
1,
1
] | 10 | 3 | 0 | [
0,
0,
0
] | [
"dmds",
"esp_S(SC)C"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1183907963765647389707782 | 11839079637656473897077823145662612137117521986350057175790417510205220949906960771815214658897826869647869005708622924243760607150919384591483673820798697 | 2025-04-16T15:45:50 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -471.502413 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1196658612417832944442505 | 1196658612417832944442505939783097438127737489646684051443644363911849024352058004013101033262113999411422991859300768546675658294482700490038712705497515 | 1118897679743064431773737239683013161621006228140150088864524683694759984311092012461417174105907118153424075953665410780717286822045380358315680908615982 | [
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[
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[
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[
2.54042,
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2.13601
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[
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... | [
false,
false,
false
] | C5H10F2O | C5F2H10O | A10B5C2D | [
"C",
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"H",
"O"
] | [
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0.5555555555555556,
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6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(OCC)CC"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_6374809026272523271599726 | 6374809026272523271599726989978767207492978301874546807885482223914702995153311506398825432686042111548482363743336086043867343836958731680946287129624702 | 2025-04-16T18:16:44 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -610.053002 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8404119171979403918905711 | 8404119171979403918905711500559266965657033447763287031107703650572258370079509473744840760478995540597005574260276174678126706598118224599199314463797922 | 3853801867640203872459392214689990543850107440619663781697467296947070575384806433602462104819434592698474964148184167958982916965600414420782727611953113 | [
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[
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[
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[
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[
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[
2.538814,
0.683468,
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[
3.22... | [
false,
false,
false
] | C6H11F3O | C6F3H11O | A11B6C3D | [
"C",
"F",
"H",
"O"
] | [
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(F)CCOC(C)C"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_6376768383191337031801584 | 6376768383191337031801584708728259502148069585000982824439686557874877021871578493377498000667965004071766973741880510417012855487262696023076076985848454 | 2025-04-16T16:08:09 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -276.419791 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1260960339707960143733111 | 12609603397079601437331116649127176070211448882523016267956841597397861261809151125799810101995382924130560192859269079881853674609928446534760346982269047 | 7227912862544567961119754666334746531894769770173542039906962311310899231478516491917895627641929408198645742259263075852251478587299565559375641922885053 | [
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[
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[
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[
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[
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1.530545
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[
5.109735,
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1.78297
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[
6.61744... | [
false,
false,
false
] | C7H16 | C7H16 | A16B7 | [
"C",
"H"
] | [
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1,
1,
1,
1,
1,
1,
1,
1,
1,
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] | 23 | 2 | 0 | [
0,
0,
0
] | [
"bde_bond_30"
] | null | data/MD/8568/MD_1102277722709979157008568.json | null | null | null | {"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"} |
PO_1185575859835022092235103 | 11855758598350220922351032790755247405834093875518615412195054111826785653321363221256916234906241814638172700945701590118503754370944143087213714772341251 | 2025-04-16T16:06:08 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -287.842897 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1211601274357217954640162 | 12116012743572179546401624774824438144939875082656806087532401530873808963347896958348374567559878281420043586234071239239859960200658210555532232342386133 | 13007350076457886827435933794488091340034641694693709225462165179422382127025835822535133099827330892900801184779931862799612786147205895597807941655228430 | [
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[
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[
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[
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[
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[
2.978749,
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0.858251
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[
4.871... | [
false,
false,
false
] | C4H9NO | C4H9NO | A9B4CD | [
"C",
"H",
"N",
"O"
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0.26666666666666666,
0.6,
0.06666666666666667,
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7,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"dma",
"esp_O=C(N(C)C)C"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_6386740214585705682569709 | 6386740214585705682569709159492478195800176104789903315389833356748225161846623098672578346165129743829408813847117896081883685842055860501836637146915282 | 2025-04-16T15:41:29 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -982.986186 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9863654892836550210756255 | 9863654892836550210756255060987495931053913523832303140525433316613536926560713080220371283995926309434941252544783832554262517565952860978076485302826290 | 12639279557806014567514561795472102119892815390935958722036386012702671533577050059069841701937538649590903198379939692488386379547742519610013666367378515 | [
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[
2... | [
false,
false,
false
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"C",
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"H",
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1,
1,
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] | [
"esp_FC(F)(F)COCCOCC(F)(F)F"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_6397859560459937270262495 | 6397859560459937270262495239425403353835409849084710551569242058709731451566843821980349145244229324089401080811705379923241129071333534219386264451311597 | 2025-04-16T16:09:11 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -649.345455 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1334483569490337430530613 | 13344835694903374305306135857072048426862672474777677688038565374282151732527113135801891198257416240680999848446390625467877451086696790810977447750792525 | 6039919631816071921181778836577735030925263684609432435653346931849051258651562756564027922996273809650386176304387024975380669618119485868628077190279746 | [
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[
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[
2.8264... | [
false,
false,
false
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"C",
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"H",
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1,
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0,
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"esp_FC(F)CCCOCCCF"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_6409099565938110884784413 | 6409099565938110884784413003627940607738205160986914270444651907392841867899822967405671649010584679725485996994133051107425078440670065095976528280172259 | 2025-04-16T21:44:51 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -834.501014 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6650836245558899433222630 | 6650836245558899433222630625384452803912638149053556509453039940751167524418181432570155400024592049940634365128839186842200726856996292417860128663008024 | 2810782051885677450829612696506871839178488980465133225035580466983114416066606814303299472828480351478502826850933100603502181660653988309706980371434152 | [
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[
2.651353,
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] | [
false,
false,
false
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"C",
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0.3333333333333333,
0.6666666666666666
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16,
16,
6
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0,
0,
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"nmr_8"
] | null | data/MD/8568/MD_1102277722709979157008568.json | null | null | null | {"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"} |
PO_6403692780595184831543037 | 6403692780595184831543037134417880175942130715951218741790736778441444917122268204625580482774279261627701597206952703396433914762844985596492228035203821 | 2025-04-16T18:59:53 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -1,304.770359 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7105229796014737858266436 | 7105229796014737858266436749383196987602296785219463752196025037223560552721974069622903421264704223289056317591611627216439484085372070099904517399519149 | 5637987832758201696079344424369005614404297549250366787755031277645494413991241141790813920388353735035031107128637085733772988851684627511952704856173606 | [
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[
4.435041,
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[
4.1198... | [
false,
false,
false
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"C",
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"H",
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"esp_FC(F)(COC(F)(F)CC(F)(F)F)C(F)(F)F"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1188548897646392516658476 | 1188548897646392516658476603667242788555986908899591526162030270278819367726609172037529989686164960934443598001045347945003031237755236074213296934673716 | 2025-04-16T16:30:02 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -379.358184 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4374485668282529770510143 | 4374485668282529770510143798725006463336257869272432748353553741951710996984781552369161440618956031718954151639845416277533474858468982867620849197954671 | 5375049349628011654154266686484335217052739663933284336259181991934004387757904612549756755360442368715130453670192375128337471414489078944422542662180082 | [
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[
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[
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false,
false,
false
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"C",
"H",
"O"
] | [
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0.2222222222222222,
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0,
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"nmr_45"
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PO_1188563536661751953331967 | 11885635366617519533319674534149631593897848783709894495432200914361209885686415353057589421756678961546862112031556373354178583990903487875165862975411433 | 2025-04-16T21:44:51 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -570.729886 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4290565028795584543847569 | 4290565028795584543847569736216057281406350450738179205711687573029098055322285702702157556295937586378721250262853747026906556308042762295940794250273456 | 6373265712168277741141613419282527674136478623877637521378726905634095473358032380516318554525354877388520090417432373132712148892461631412775864902334173 | [
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[
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[
2.625482,
... | [
false,
false,
false
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"C",
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"H",
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1,
1,
1,
1,
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1,
1,
1,
1
] | 18 | 4 | 0 | [
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0,
0
] | [
"esp_FC(F)(OC(C)C)CF"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_6437728346701066129729954 | 6437728346701066129729954565758843676779176698647748831384787947593864741253114653821814398968856279823071253721947456878914808237112685376042424393434844 | 2025-04-16T17:08:25 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -1,602.477816 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6240418493284615438493144 | 6240418493284615438493144215457819853443386765631211966657355049690738776004860231155345642742494846818965821325130780323844423861937325334421490564572751 | 1477633701138090301826976463433906806702874058820648509925345845111907810607065559579439568523281363825496753386065170099918657525234584290271386424561357 | [
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[
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[
3.574... | [
false,
false,
false
] | C6HF13O | C6F13HO | A13B6CD | [
"C",
"F",
"H",
"O"
] | [
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8,
6,
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6,
6,
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1
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"esp_FC(OC(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_6414564741073176593724676 | 6414564741073176593724676200236057209266509426822386813071275819538496423430819967318955308624124507178560492552837234792805104913010745351328313389114367 | 2025-04-16T18:03:12 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -372.248258 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5426586279959741028925873 | 5426586279959741028925873212513889510746380466119483516587569132115547541836188089305945578531562692678163823865398487999564728167055953616320474865510992 | 3888387068279630025696372229757311232664479920725496946168149338539371659203475880797818325893342655741823166057013698953565958280240154642358646548245505 | [
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[
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1.547691
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[
2.771348,
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[
3.1947... | [
false,
false,
false
] | C5H11FO | C5FH11O | A11B5CD | [
"C",
"F",
"H",
"O"
] | [
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1,
1,
1,
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1,
1,
1
] | 18 | 4 | 0 | [
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0,
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"esp_FC(OCC)(C)C"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1191902043211819509493110 | 11919020432118195094931101753478112149164595129631699887612092105534093298257062861786510012031500248950261668396897908710868985516908098494865342544544427 | 2025-04-16T20:05:02 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -847.837803 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5155827517075746911746692 | 5155827517075746911746692552782328317937656180886158834226330486411818067430170590292614904754027165829422928426084667498068015640931644957949471949262417 | 246941933779927702960269731315921913877273676102797145569557834775162910136083236582767596447848008146435113226955925778329670553344865952487506433003291 | [
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[
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[
0.... | [
false,
false,
false
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"H",
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1,
1,
1,
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1,
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] | 24 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(COCC(C)C)C(F)(F)F"
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PO_6462833126602656478956140 | 6462833126602656478956140378166797784363303590268740274337300354168717073400471417004300209317439956955153981265234780550505981750575834488596528551183715 | 2025-04-16T21:43:16 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -630.665651 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1281979630495355749481910 | 12819796304953557494819102112345954516136554362198983474148215306454285584598315812565298097833992391035848427861561501470399057509434782405688309832927045 | 11016858661550795664905400836894216377070304722823076609837633072271906712195400274016559848178977457380849059696705479052566853573346023971984947961790436 | [
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[
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false,
false
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PO_6499312278857860953143600 | 6499312278857860953143600963973837759718980677674176043994982238153031462410917971943774783550120573203863825343956660495561034874148078025304823475594756 | 2025-04-16T18:22:48 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -308.871351 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9069078594540324689349065 | 9069078594540324689349065224462391512497124152043045768638429163281088188486789866897072858386384821534324073161844925475008042084502975995684719821841473 | 1293629812011784775907941053040199019710709487194753864449727750763745667800077654197829197196839992869270415007523067162427141860072761172017418093483942 | [
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"esp_O(CCOC)C"
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PO_1197394103382743048589818 | 11973941033827430485898180903791588759735960284959595379747750566836904597117294863030632157214323900845971858510726650432026405804344072008689845632541920 | 2025-04-16T16:08:05 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -272.985634 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3383936542386884087144744 | 3383936542386884087144744621079405491212595488239206818421183334585921066622588098541303010719307063969643628021241171624726427299309623271564619534991987 | 5468195036049765882451006784823097495048997409106938355280619321804030974076990325485147991180418584514983065358227922631814140793468251798883883347739331 | [
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false
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PO_1197666992998395595025951 | 11976669929983955950259510260068375166154594409413541851047978671619193606217807230178703969467710909497702814861044769001540468318250939931755256639315436 | 2025-04-16T18:36:58 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -829.151555 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1493361623691603063196157 | 1493361623691603063196157987585263092783282482668639547996307448932630141778130549083921032180839664700919089502771969395800200741875157455551592617296455 | 291032610503923565280593281051912444908858708030542921986096444894694891836141654560498953535859980103783583422158782395045586052132027780341512881625030 | [
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[
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PO_1199283103591054261140304 | 11992831035910542611403047707496452036967236308549885595352347223217104363704477596458170074975016184667057892786909578974058945762523173545869830027549463 | 2025-04-16T15:43:08 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -267.211038 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9421403178648116303781099 | 9421403178648116303781099166372692572362798376673443502761580631074794572606677739248648984933538149976219742199665815054557718354774342021937273634261180 | 585060054044521728640002635450904283805775452830100779108069128380965563407644578975706842065077230899150898906947778540452187512525422255414625577544574 | [
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[
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[
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false,
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PO_1202183257811033025269710 | 12021832578110330252697107203713398379493112632141059548111008871547843583658109046293975606324753426682010889619356967900365681522909814336109043242522842 | 2025-04-17T17:35:57 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -510.787604 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8493673021310988605085567 | 8493673021310988605085567459629029772367919302082903772268144541252210197706476844282689956857405675529689438688528279972863110528110269832193499943072587 | 4546672456405928970698091743008711941569263315186049827253888246568192334233870269966050684461898996509422070199723792710465239031988617769359884013694277 | [
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[
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[
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false,
false
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"esp_FC(F)COCCCC"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_6552808155527790020287210 | 6552808155527790020287210750475086284823061217115536684887470568411873929394019723492847312275371270554651759397498382540706693223567617903724003812398107 | 2025-04-16T17:26:05 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -1,304.739441 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4084642179608013872816614 | 4084642179608013872816614986537578425532290366328816705606170871704136276985253454577871872478932570195225261169310250817909639694189582508340585262863576 | 8830326433530056776521650110905644378124520038342538395743584083656401610500329391884334006000390670885699539876743228901204319894245742780967256323459387 | [
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[
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[
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false,
false,
false
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"esp_FC(F)(COCC(F)(F)C(F)(F)F)C(F)(F)F"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_6560109545041227347376279 | 6560109545041227347376279666126481861449476151926204870396524571562263129740250784081514159934449803927553432238202921716965108503686628826572154774536306 | 2025-04-16T20:29:58 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -805.13774 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5559158242542262766593308 | 5559158242542262766593308192324550795056545309350072480781608731330158760318657918720983809362320046599640320735178299699073399835225686014938316258671571 | 590161969466437896515737806091174300700530201094782593510794352962315946737896755837519105745233604141372623412571796388895396482211811908001703620602128 | [
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[
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false,
false
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] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_6564984575235133429941808 | 6564984575235133429941808105030005772324206962601601827244550023623071358150483101174361369242024900805593141039613605338379192709466247292173653316460746 | 2025-04-16T18:55:31 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -471.474288 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5310230758701056331677365 | 5310230758701056331677365173189332958846264003557100161850351591829759416992419473675039601368257518685576890399224084739603938532651763935117718569679994 | 9164841122958970809098479802084198387300409099558090545924656003687636077443271295413676306856851918486154253525350127211972327485079312864149455318650019 | [
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[
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[
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... | [
false,
false,
false
] | C5H10F2O | C5F2H10O | A10B5C2D | [
"C",
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"H",
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"esp_FC(F)COCCC"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_6563250007750405908641052 | 6563250007750405908641052592721847291622312100077438252028969137727095136967323910400836445473271331336403577657496086104689693264854985317047550973521524 | 2025-04-16T21:51:00 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -646.883365 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1186559834860547946362111 | 11865598348605479463621113316988561681447097225308546426699676205002051299970152537249276663863666454712916586560614727101067683572458919542312108791513931 | 2747643210211066023897572915412318897999803623499979933506898768762966536105040707764702869295663193504496391108312808099436476816590371046091174622650317 | [
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[
2.622076,
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[
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false,
false,
false
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1,
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] | [
"esp_FC(F)(F)CCOCC#CC"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1206747110861389215733297 | 12067471108613892157332979733694026109842489262666119934668684345590187508281406933164922575260553627035794996166690735726822235135503013924157170241366451 | 2025-04-16T21:13:40 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -982.990343 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4635479962812261065268240 | 4635479962812261065268240437363067804843053066568424079701844263464723948532360664270025970530080968353199854160209932898404969899948744525105849537552827 | 5694119465384013017428491243311269169248730702981928038292699876620060877922192424881190349417569198613826186611802439843642955150572157898192516715132035 | [
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[
1.139466,
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[
2.3609... | [
false,
false,
false
] | C6H8F6O2 | C3F3H4O | A4B3C3D | [
"C",
"F",
"H",
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] | [
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1,
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] | 22 | 4 | 0 | [
0,
0,
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] | [
"esp_FC(F)(OCCOCC(F)(F)F)CF"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_6803264953076611097255996 | 6803264953076611097255996140427587159702832567001779461111165067007550752876844648179665309407907266729389409274173202369380245413370884401781533576866391 | 2025-04-16T16:29:51 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -79.832356 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3581273629808122419329773 | 3581273629808122419329773982027894854268160755258007859119770476918150792236734916162753570268968790261458225580307483953947549077734919495037272652710274 | 11883243420556916928201559858654506869373335408015758740162180043076500624378783216143863718297506181301513361388377299041128360827858550319944300470068692 | [
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[
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[
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false,
false,
false
] | C2H6 | CH3 | A3B | [
"C",
"H"
] | [
0.25,
0.75
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6,
6,
1,
1,
1,
1,
1,
1
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0,
0,
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"nmr_20"
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PO_6806014846125519650799522 | 6806014846125519650799522118336259026959201198857242698973497028441890941757163600530310054041840614829270465543904957157480763303229469422214622053961218 | 2025-04-16T18:23:00 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -237.102713 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1328990697363720963358691 | 13289906973637209633586919559234495765771471175550103564262912758436574792941757819700066011333282191916941329690125617782635634086643364191289065745799240 | 3380947095470107718436066584037303021525495377013930062405250619582557397879130754726807195414072729678801884598698833400252101725400349595541236594860174 | [
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[
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2.41447,
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[
0.635041... | [
false,
false,
false
] | C6H14 | C3H7 | A7B3 | [
"C",
"H"
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0.3,
0.7
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1,
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1,
1,
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0,
0,
0
] | [
"bde_bond_28"
] | null | data/MD/8568/MD_1102277722709979157008568.json | null | null | null | {"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"} |
PO_6574734613995393373993698 | 6574734613995393373993698795869856012488828685300489837747023349082696454401968117492800330637206629484727411624277163643497445921917594761279694389444127 | 2025-04-16T18:49:16 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -610.04452 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7793248217966893302014872 | 7793248217966893302014872875315788120418936981475168944702668493045977624400829725226092571113978212666534661056747954147936956144731451314968473946503307 | 9791175384745920475017550774706056219502884301961114035701683270803385705383231843859649757731090146569200024048104608847028977756595337010162948983798269 | [
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[
2.611467,
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[
2.456... | [
false,
false,
false
] | C6H11F3O | C6F3H11O | A11B6C3D | [
"C",
"F",
"H",
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] | [
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1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(OCCCC)CF"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_6585215231759494886978061 | 6585215231759494886978061909301550272272716001983216053125718938124788656385084350194064250616648303400857467334325071508150591885625596753910339464041515 | 2025-04-16T21:44:51 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -808.562256 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1193066493511007768172216 | 11930664935110077681722166892071531670468703508759112571913604562597401828683676511043491473835725885023540627562984237457201147476216992029228862100727475 | 12449828738111495311658021382222878208935525527883692733258291576731350180731225872435714237956497480936693652769630070002018354245384167574061590713767897 | [
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[
2.64818,
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1.043173
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[
1.9985... | [
false,
false,
false
] | C6H9F5O | C6F5H9O | A9B6C5D | [
"C",
"F",
"H",
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] | [
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1,
1,
1,
1,
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1,
1,
1,
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] | 21 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(OCCC(F)(F)F)CC"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_6603428818430887073624382 | 6603428818430887073624382669307305803288491861919493447362224578532719121037163816723840421403256218118292247256210084307565079531093691661681655020117638 | 2025-04-16T20:27:55 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -868.471458 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7920377332495542541418109 | 7920377332495542541418109058355116240501583288364909812055936583803827608498131196938878507315526157469834301655532574153497388850192863285857779361579762 | 9479469467432587655296506110578177537937545736754702539505185174275385720269166625911003147615443332367797326294798681309289253113808085585357748776246333 | [
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[
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[
1.736367,
2.17245,
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[
2.3198... | [
false,
false,
false
] | C5H6F6O | C5F6H6O | A6B6C5D | [
"C",
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"H",
"O"
] | [
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6,
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1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
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] | [
"esp_FC(F)(COC(F)(F)C)C(F)F"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_6616230708389558530089792 | 6616230708389558530089792317377895558702134351085481849377033850092122675899168593871038916679109529677860097363495597374592877109671206217932129655337271 | 2025-04-16T16:56:16 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -808.514429 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1117661466739482483459644 | 11176614667394824834596441592816805174431860679077945343552613377990484955277962595596789830093945000001422316631471294187268225316149357632688255830296689 | 8313469219972995598189923321124091806887265928364919010567913448981712081924844421758234335440430876823215201021053222951217673361236531573996307112922436 | [
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[
2.362595,
1.561495,
1.716163
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[
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... | [
false,
false,
false
] | C6H9F5O | C6F5H9O | A9B6C5D | [
"C",
"F",
"H",
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] | [
"esp_FC(F)(COCCCF)C(F)F"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1212692611668059591704376 | 12126926116680595917043762249333230507094648756667025768553697979254844478323662700870853803174696903015548675268904033626776755297616631657187260776727431 | 2025-04-17T18:06:06 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -271.583189 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2935746205971730290912746 | 2935746205971730290912746234130643887336538559226759562457117699214204676586792549124807383784994837986659645231171629196983925779653170569625180989565681 | 7173687925223922361552601873543457882610677904575736209120857867773185249757273421993539201797855674585853318486310086426272470691787104850528853442861951 | [
[
0,
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0
],
[
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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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],
[
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],
[
0.763305,
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],
[
... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"nmr_42"
] | null | data/MD/8568/MD_1102277722709979157008568.json | null | null | null | {"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"} |
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