property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
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PO_9179361264255997672459546 | 9179361264255997672459546441504834224397655301261943850177187907534012782719704012459732792830661884439222485983099317652403331384463855834550430346390978 | 2025-04-16T21:56:50 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -268.357563 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6899404232186976338915769 | 6899404232186976338915769537532409505862231684143186555177924540415631561819908067259291099415627671622155131023790781975301980079936026536035626807119963 | 698896727887618191823589172350933644028101620208627935818733021325415816959061947051847888021245597779061469775297983632152316406835647265968066897784076 | [
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"esp_FC(F)(OCCC)CCF"
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PO_2709878139711586404039806 | 2709878139711586404039806871230045601113179375704597207316061488760608426241479712134650661025594242732769962230124264657192556329491360492027549616328246 | 2025-04-16T18:14:35 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -646.863896 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1938544169761806036899077 | 1938544169761806036899077354126351148153499027108184881398028971932730681517964179503117060294092568069077452232608378650057792750400789001809970508544672 | 5874603608787175978728103380008515971300343361349133306514393736564265078833905579764640353438457487189483485550592221787654413434496841147438751006908419 | [
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false,
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false
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PO_9231015983493058028376854 | 9231015983493058028376854541783432617100235425282320839994316014593830620526412231482596898876055284593607057059922611868156158130168549101217991348800573 | 2025-04-16T16:46:19 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -531.416875 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1186340658130415399363760 | 11863406581304153993637603185916817993506746178231347801625403329011306134291121833096287077959388730022193185125882930999121572228699043454657393480753749 | 5025955894849912639113416057450587194847273520846932281123676175888209684338552751078868207122116888106358414001774371104750983784406509051695947771356258 | [
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[
2.24056,
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[
3.1253... | [
false,
false,
false
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"C",
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"H",
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PO_2764111522851351571259867 | 276411152285135157125986730585083195331052710505055946783352074870921532248609787812231201115473042150919751718115092354348967799387741652918642988251853 | 2025-04-16T16:07:26 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -191.936678 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5668233781143945639751159 | 5668233781143945639751159326155182482552818548966892416876996068877861576249334574388312155972214298045893870589502130300564676107176706716776090922981634 | 9658647858607172327651976208682543392395669900398279032236720067855963018034379084947655542007975469818422944088647670791230576682157461640073669239902196 | [
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[
3.641486,
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[
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false,
false,
false
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"C",
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] | [
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PO_9271066749354433743996586 | 9271066749354433743996586773531852519593165508521939430504093032746870922073656116752099606733376291142282095470604709130621685105137547310881719834142195 | 2025-04-16T18:52:40 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -847.878189 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1171078538954895888681339 | 11710785389548958886813398554240801395327705453722760658843818719221496598019742288700639696407399494021008946716490811786813983769625461542301722537185487 | 5392630742558756046762990045468938120042557370200960841503640345021699591221098218225440124153829397505308701652167003628507052333648201447117384911509366 | [
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[
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[
2.65491... | [
false,
false,
false
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"C",
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"H",
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"esp_FC(F)(OCCCC(F)(F)F)CC"
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PO_2739991561285989751426068 | 2739991561285989751426068116969488186681924066226353137699737120236171094766208169266401213965168209951040906204046691018038912580368522350252434648116112 | 2025-04-16T20:35:09 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -510.814644 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2207348157696026936404906 | 2207348157696026936404906036718107820437854512125243299124377181345411813293315235344211661940266332290218459334509494416157950331548388206209673898320236 | 13038815753853055626650186515222663825068558469698936426885606556038016070060044809350078829438324627096290801290404535639593858675741027689382107170197055 | [
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[
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[
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false,
false,
false
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"esp_FC(F)(OC(C)C)CC"
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PO_9312276897224912229280801 | 9312276897224912229280801670359372862423809137259668635000347153144474944885357418748250756755379711017022610666034737100011232356481117608597394776817954 | 2025-04-16T17:41:26 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -411.536748 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9468346545686655794972740 | 9468346545686655794972740146204677471653551771711565307601946742264554548939819715158365541781537164689319740718907031978096193564908024418528799972430394 | 5037200976372798230263006117810066070014281183191617337216363824339786706341094301542702168728340145694235407489427418872873741100769422855100510152890188 | [
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[
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[
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... | [
false,
false,
false
] | C6H13FO | C6FH13O | A13B6CD | [
"C",
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"H",
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"esp_FCCOCCCC"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_2782653028080827760067198 | 27826530280808277600671988437108920120108442679275279452271935641924101496554192242040463793627657929951177740378815539528498071420577091120779598666577 | 2025-04-17T18:16:17 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -1,042.922267 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9857931541020258297860898 | 9857931541020258297860898497466611409998470402754736031291334829366229790229815819541032256052689445823950256492711169896323249526859964648956103588179975 | 4583603928137033042800198760047826098790920133823047034279087608950148231028388294112173461098566014013228732986416733274548836079786716939986990402147320 | [
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[
1.196442,
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[
1.9750... | [
false,
false,
false
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"C",
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"H",
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"esp_FC(F)(OC(F)(F)CF)C(F)(F)OC"
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PO_2799683939935513845075332 | 2799683939935513845075332744489458189082102709447716706017859149313093333503342255893819288863242682031635045918698410102481750492480602986446788808965372 | 2025-04-16T17:13:54 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -808.523134 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9604631910285448500597729 | 9604631910285448500597729641831201958957472245988112021823525777337412471597078318718018093555720593017402357146378557205568359482644941802203125202062291 | 7164691138691627431753322222013294808664837198001303277204815842679450230705416459468208498422291915187042897303449741737791315630329413890385556637530840 | [
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[
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[
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false,
false,
false
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"F",
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"esp_FC(F)(COCCC)C(F)(F)F"
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PO_2801920174028594502890723 | 2801920174028594502890723878450533450543158944235431777604222606817077883834086244521816424311571881497867559060378831914536460554624874420621790223567460 | 2025-04-16T20:52:54 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -115.742222 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3341543883239265569459699 | 3341543883239265569459699039634102736001595545133621644463170436694245064640011506337694738339566029318820851810792202193755648829884750586946508125838274 | 8794677918479139241171026231128727668617042916079422711466503067361624287859692838117096512275479600177763320936681895949434675324257789793732202479853809 | [
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[
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false,
false
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PO_2817697163696353329675974 | 2817697163696353329675974097582445465799430214522538580711243999800408477116107955852562816574103505571789540505754419228800989075910893757929353834374539 | 2025-04-16T21:14:40 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -847.868512 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9941417280032885229026309 | 9941417280032885229026309554025252261368496309933857829098446123769362760508170035672484443184684896184510811643787437838668115768933309349011823454676258 | 229352793988189993018482246119392421017977150697183684664574454816319278384947710079098355552257695718830003336243444799525725505667648146770082073423264 | [
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[
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false,
false,
false
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"esp_FC(F)(OCCCC)CC(F)(F)F"
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PO_2827366491770226758434735 | 2827366491770226758434735864240805865586233547111263816343191959638024573822952479489528155493462276394742366453435105336086890338987845736412933556238371 | 2025-04-16T16:08:14 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -381.315531 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1265675659715860128903373 | 12656756597158601289033737768454067950060326728622507137085113695738055951846035860983739277967453238889943984699755823283141060111212403129252696968065209 | 11848332037446392452014909337012565543572637622436441941005952869587680555245467663128056327884657496344348943213950476672626513579746052067570568911535393 | [
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[
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[
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false,
false,
false
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"dmi",
"esp_O=C1N(CCN1C)C"
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PO_2802724101334931127331245 | 2802724101334931127331245322989414390372233342970487798241370541899271361994819621190384935156428122506071048864055315455237498375968028332276725774758785 | 2025-04-16T20:46:51 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -450.853527 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1170611020479061643394088 | 1170611020479061643394088387800611535134504327485632698270082685992271858734742490156188293042698356770424308378925218385514281142420191217755173889297238 | 9901829249036376993401998436877790243845780340718670614789504716833248910292284990439598166874174576529858401180268023841484839828918868273130933229811133 | [
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[
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[
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false,
false,
false
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"H",
"O"
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"esp_FCCOCC(C)(C)C"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_2809427690787507330783350 | 2809427690787507330783350088338072264697375601291884753813990971610218974547347416609276496930177996557961133543431241148228890189851467776631539695014228 | 2025-04-16T15:43:17 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -197.785393 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1025136392961486346936857 | 10251363929614863469368571392200595521929711684210361343111214694595737378483035813564745398314545103982804799327181814299824713098079956100369485877910290 | 4829617891539187715040424982302835667759421314800961824695498391357384794743513295210587030940231496673822453274210337539053849604438446150367670290771269 | [
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[
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[
2.10... | [
false,
false,
false
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"H"
] | [
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PO_2814493005597027486518760 | 2814493005597027486518760795268798306687286611690321403838137655864458997155275803755698249781417041249161162428575069991117069848095710944623547349260128 | 2025-04-16T20:41:37 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -1,780.32301 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1040726245642603693357646 | 10407262456426036933576462453283697277556765408182976593283820422825275844882950077878167440307980872198308784466714748777020823113826796933767782843165652 | 12523905565826104437293324250589434279275490974880131774414037618353245508446219567694468940238523926902010724505631489173631009528291854389199367048893209 | [
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[
4.758528,
2.692161,
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[
0.38... | [
false,
false,
false
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"C",
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"H",
"O"
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6,
6,
6,
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1,
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1
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] | [
"esp_FC(F)(COCC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F"
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PO_9351036549034881356884120 | 9351036549034881356884120394410034490577374360568947519202983934004178784220024543399833574108076073896285099989583744742980705427004797804664257364769043 | 2025-04-16T16:25:53 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -151.200182 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4842037359244388122669428 | 4842037359244388122669428718266074840014390811428120837547273291240032782045404335687316411366356757561248181105444807778673020540385119874797911392978125 | 10864434081478252046055006855637347813412585169995513319073003335751891333650536119324173107723053909485086060600474170303077931392437061928721664350253223 | [
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[
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[
2.094715,... | [
false,
false,
false
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"H",
"N"
] | [
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0.6666666666666666,
0.2222222222222222
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0,
0
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"nmr_50"
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PO_9357998214280467484067310 | 9357998214280467484067310055901634013677407158704188646448424244862699393723608565350286438611486356453291079575393090234589319229474829348999190001175252 | 2025-04-16T21:12:08 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -264.515957 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5280807856089736807673550 | 5280807856089736807673550011991511047833118121788858070871330335271674533722302368795045771158259173534733394589260768523765729498017027186895411572832870 | 2617224142262750512953782680088295183820668785091532378619705928767342566473398777568131696740090393441059583761334306960473131848455657753016839311472364 | [
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[
2.78931,
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[
1.576... | [
false,
false,
false
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"C",
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0,
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PO_9360623691738762994501830 | 9360623691738762994501830063809191703198594218057172245754183284359780902866155236548535074077058264131757887104245780624890487269910285267013674263062176 | 2025-04-16T21:51:46 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -1,395.2654 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6989978279144731710190898 | 6989978279144731710190898299331009094237962505891736698598192510646639927473215113375323822559520590381015131246067706962024294926870121999088331932370818 | 520295317760308408767608257978923636035882622185713848958980418679587450037283408543038473238379057797903273293999474555380488924993833613659351197733124 | [
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[
1.847015,
0.731112,
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[
2.6854... | [
false,
false,
false
] | C7H7F9O3 | C7F9H7O3 | A9B7C7D3 | [
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"H",
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6,
1,
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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_2860939737138459046805897 | 286093973713845904680589757994443396131444829491160154647460618560581889765469710984528638261837795755057256979958985575805943816186235625954470785783807 | 2025-04-16T18:41:35 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -119.150095 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7328687663518988223419888 | 7328687663518988223419888674399681842465019698428105960035517905700764002205388854333158043814518984598304116821758913713336818719429768301976124085530920 | 1507940064336696099655064618614940250218526205899380665933759228461168594333977347323346792523164752653656449036490804675665110818000729709965764475851791 | [
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[
0.913553,
2.197714,
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[
-0.5260... | [
false,
false,
false
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] | null | data/MD/8568/MD_1102277722709979157008568.json | null | null | null | {"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"} |
PO_2846058853647758522910249 | 2846058853647758522910249196438776860878950918322479913408601368336362369516481615834028794387643942054524686170057684881405653528716737477282304835639714 | 2025-04-16T17:43:28 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -232.452683 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4038047870269061365657395 | 4038047870269061365657395339334164823765448106808627174285063147965988962140193413088061257163203007619960720339378141774149414143502371664381351184956330 | 8145872617398340725043093680908420995997955404949874526906509998538786961691179770137513672076831248657232593708101566085278124955688267901236823834322936 | [
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[
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[
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[
0.737438,
2.956873,
1.148417
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[
0.734782... | [
false,
false,
false
] | C4H8O | C4H8O | A8B4C | [
"C",
"H",
"O"
] | [
0.3076923076923077,
0.6153846153846154,
0.07692307692307693
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0,
0,
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"nmr_89"
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PO_2848645639043511745532691 | 2848645639043511745532691856288561362769483945413007400007574489166844153072311661463461668640180291855271763661074048803194770708095361265026801277422109 | 2025-04-16T16:08:56 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -245.060678 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7166872247640423340687142 | 7166872247640423340687142327949327909806230988952125343257679624634058939250003669568686295440931973590391523625532515308492004810345503930926093838196909 | 2054052997601673723793788894846347496461628837431198837169299267995336624748713825432024688594871193094671175253383229049976556534815061034590268345663379 | [
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[
2.783147,
0.068034,
2.12383
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[
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... | [
false,
false,
false
] | CH3NO2 | CH3NO2 | A3B2CD | [
"C",
"H",
"N",
"O"
] | [
0.14285714285714285,
0.42857142857142855,
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1,
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"nmr_33"
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PO_9394529309433160548137771 | 9394529309433160548137771646006255173444382545304141914526394036814687268451590032190140125236421254364095969142924159483204359899455811317961180143510608 | 2025-04-17T17:56:16 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -610.052405 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1213576411240259825105674 | 1213576411240259825105674196667611250554881494149331327852424003404787851195500590945484205433217972202112064792748761972072198681232028681635581175801125 | 13102143566039678022974370816217989111961914260203309433480757174966527405839246449405336370091408281871006164297594573024223706308428744898272930011831922 | [
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[
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[
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[
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[
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1.337401
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[
2.117327,
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2.519503
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[
2.44... | [
false,
false,
false
] | C6H11F3O | C6F3H11O | A11B6C3D | [
"C",
"F",
"H",
"O"
] | [
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0.14285714285714285,
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(OCCF)CCC"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_9384301643125515419506505 | 9384301643125515419506505728872283439634619743528923339768967756516805100182945509211878245216223926651262865316225604429625333631902319935986590071748852 | 2025-04-17T17:35:57 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -630.666857 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5641301149528090146496488 | 564130114952809014649648817682538993563475048364426428302753322843622835037822743261660130386170802450297614517809296860475787657691317953762070981250853 | 13076019509798784334347562119826393029093969908984027726901013427836254957796727133172430612143278731475374340662738412681912638674885280140290980354410942 | [
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[
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[
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[
2.802146,
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[
2.30... | [
false,
false,
false
] | C4H6F4O | C4F4H6O | A6B4C4D | [
"C",
"F",
"H",
"O"
] | [
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9,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"esp_FCCCOC(F)(F)F"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_9375210110552162796923201 | 937521011055216279692320180126235553412125877659707808170175973637529926627086911809345810480001163564628466233177475130713759574057536872640980604909645 | 2025-04-16T17:07:04 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -191.889728 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1338864943277180059153813 | 1338864943277180059153813203703392294867677756838421090728162660151324517098419715423839627365290456250529135205541003207536019097300467113065330508614020 | 10306838374236144977356762447260715551906054309224218179915340178998433373107533293603479148495788677151849292062216627465376642467339018326887239333519322 | [
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[
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[
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0.477139,
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[
2.0... | [
false,
false,
false
] | C3H4O | C3H4O | A4B3C | [
"C",
"H",
"O"
] | [
0.375,
0.5,
0.125
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8,
6,
6,
6,
1,
1,
1,
1
] | 8 | 3 | 0 | [
0,
0,
0
] | [
"nmr_53"
] | null | data/MD/8568/MD_1102277722709979157008568.json | null | null | null | {"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"} |
PO_9403882406665128083480514 | 9403882406665128083480514482316840226744075302037385893360698874127527638471862173218940090138498394797524093357187777951132517913838392431943190774985453 | 2025-04-16T20:08:41 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -390.930252 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1038823261930272268097113 | 1038823261930272268097113106884799469725192210111304235611765508791519137894037595613464789926812102720919986146186913107261015843559534023326020597559409 | 8268129073103821512214261018999525695989524724067884029065167011215038346724789815663786942170449743987384285588582235138230479188582553465797425961344381 | [
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[
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[
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[
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[
-1.568364,
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[
2.1... | [
false,
false,
false
] | C8H18O | C8H18O | A18B8C | [
"C",
"H",
"O"
] | [
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0.6666666666666666,
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1,
1,
1,
1,
1,
1,
1,
1,
1
] | 27 | 3 | 0 | [
0,
0,
0
] | [
"dbe",
"esp_O(CCCC)CCCC"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_2876375003313629198831436 | 2876375003313629198831436596103485780173754785408102800163633359318112834388692041633814669247980885769031442004098233635529435679842786095322744319856378 | 2025-04-16T17:54:05 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -769.2129 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1128689681604099875413175 | 11286896816040998754131752945476503398583120570822083740722948870451442190158860863299281219825907626138676083580364792150067345388624610772450720123368601 | 3143676363841603518982910134113655621037404353755588464192083804298905045622899806400271110239943400667920303807625351902298478247872551474927634004967478 | [
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[
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[
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[
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[
2.856723,
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[
2.246909,... | [
false,
false,
false
] | C5H7F5O | C5F5H7O | A7B5C5D | [
"C",
"F",
"H",
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6,
6,
6,
1,
1,
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1,
1,
1,
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] | 18 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(OCCCF)C(F)F"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_9423384227652221886040113 | 9423384227652221886040113498441410792787699703613211751202789855833546904476045258891739655288529015614862222028894471040250635971399765560952633180108367 | 2025-04-16T21:52:07 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -962.362282 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4887308186993643158873538 | 4887308186993643158873538037418740861393527221767658010956913774081329387728324034182644458066929586290215694748990957068684737780060569570744612163534197 | 3986057957118660415014690576074475602238628082218910332794628502565921908903990168689373789657159152903692883716426655063863652068486895556203887577276261 | [
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[
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[
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[
0.167222,
1.142299,
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[
0.... | [
false,
false,
false
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"C",
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"H",
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] | [
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1,
1,
1,
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1,
1,
1,
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] | 28 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(COCCCOCC)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_2932191288862616291244262 | 2932191288862616291244262721403908456148330026531836951342127307848530667863470480844103889932785033022243178173495529604756883501844079720029432968205390 | 2025-04-16T21:09:01 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -1,265.439063 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6403677028259582876224509 | 6403677028259582876224509317492266570465308417198062985529775018773031701636073087016933604471443894106408312176773968005455062260677027943805709502596218 | 9594837550911603437601959703172952883707137158185004305810503158831438162556943704245111021926734817051773720075433698799342050488369321720043093374253480 | [
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[
3.070522,
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[
3.88242... | [
false,
false,
false
] | C5H2F10O | C5F10H2O | A10B5C2D | [
"C",
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"H",
"O"
] | [
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8,
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1,
1
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0,
0
] | [
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PO_2905564041895530339539444 | 2905564041895530339539444662401042346462464575574032143051170084127961739422244444346012213129700359940575384716941984489828400357252552867446670761794223 | 2025-04-16T18:09:42 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -510.815798 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4276333408328236698185095 | 4276333408328236698185095613840342141895590401051337146452150107921234153447516744121414379028815129510868007775431274167847928050602264578878991017631803 | 10424873031324823257111919152859350073046247479585927492005681518292803691537417735223508280001134614556474041339440331477368559717313181425985023596905651 | [
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[
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false
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[
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PO_3041266489973836240202611 | 3041266489973836240202611767591896236854503013241343160254643745247638755473189858030086360441727937103148688237023357235604635082531928562869151597953086 | 2025-04-16T22:03:29 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -462.686705 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1668238594246255928014736 | 1668238594246255928014736271530158650947708856015987335060884546439312327629448838017921076836957625522448224717572842433406329427483542143981813512832232 | 8120176279165305699183127428977329798340680313543772275474679386441473566925075742080567128279798358934222844009495486685643968993261709169409200089643307 | [
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PO_3139457327023091390286707 | 313945732702309139028670756609751944590788056928657644004385715382490461122313533576206490490835481062454639250910169741865627407887444565246986109263904 | 2025-04-16T21:09:01 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -769.196417 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1155112872974478636946030 | 1155112872974478636946030111296325256742313854079774355615609272072521943566313515802181827268014318286162062967963943587738839614688416586384629348787288 | 5944930171053990913051830670630276366403172295779130538370533219474962390796989137016747364565118401962065775293434448701613028848509920932880634063413245 | [
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[
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[
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false,
false,
false
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PO_9655927487170682100370384 | 9655927487170682100370384562766310572844439296261114639027244408185829895760384860968055054928067247957044886312278539377134156666134578211801144618070204 | 2025-04-16T21:22:14 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -510.817059 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3581373706644956662632199 | 3581373706644956662632199338863874235512594364784565890894216649265607934100153638670474886977623095646413290563443977912612674302544406002706987333405697 | 961506095385751422952346005439347398704006662771317415151285490662423885263734571983268746637190378529014738812361259299261358470558289943088185406358731 | [
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[
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[
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false,
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PO_9683509141293565287794547 | 9683509141293565287794547372404584216046276195674959753193940493277954831110632952248748306976338290256879978145395491148512812708078838211326990034406120 | 2025-04-16T21:27:46 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -748.603263 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3531241961712275056254718 | 3531241961712275056254718930912994988043551375939134571968904596401310768199659859525698808647514503377981206372688854574809489853599681758675233833838819 | 509737871547528787955391530134591900449202702881333467195723425596632550215936865627595959626290441284237485437075061407585495425784904998220850601353878 | [
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[
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[
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false,
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PO_9700626248772497054327859 | 9700626248772497054327859422460112575805949272634297842229169706892086297156254928763592728712718345416365158318275956579179430997769353659174710586185551 | 2025-04-16T15:43:44 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -233.695598 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8213268889417774884665131 | 8213268889417774884665131737603235087274924350946112374840426657752627000713082311128411881007021289630945145731854903639719284058117476791438266621803768 | 9182360812290178257331591896369976484766222066957497909963206910622787997634301023611345253977338480230094802287940293835467886609645797270101917105079541 | [
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[
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false,
false
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[
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[
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[
2.4653... | [
false,
false,
false
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[
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[
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false
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PO_3709998809400450444030942 | 3709998809400450444030942599894883229028850123643864581581908248146950649275706920927747764737933223061676815949063399980859944675317612071597901206322369 | 2025-04-16T20:40:51 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -709.30131 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8059986337735572708775194 | 805998633773557270877519450110648175574395341694705835029257267755974290636156815713901136064750574805231702150993178550911541501203454744496485810689299 | 9800092109460070682941864011169015189716852144943571702690375480191331095947880876399690875117548603304219134991520248581396193770946491306592421830625001 | [
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PO_3732304659760934238936335 | 3732304659760934238936335908723109455057833742047684736296264829620853715208537552904567572012206702053449952229158632679220255259928803908083410694411570 | 2025-04-16T16:08:23 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -907.758667 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2513615160691352257282241 | 2513615160691352257282241468996565972162970745226747264785532637593517388432976083585092338094320838940856987979329968225967219885277911412093473913467986 | 3849670656123247715250158029662548543749646259705083150276905264651383064658286173512096130663738834121623764597015856142338922329812901436185724868731742 | [
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PO_3741693852861053194707950 | 3741693852861053194707950715362739574400059611463121705653252968872724186294110003079894742601451264853310325735999966240446082682671684204119085927285006 | 2025-04-16T21:28:46 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -829.153154 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4054051479700020963832507 | 4054051479700020963832507861323108607599396577639209633446485548213017500067762269810068670095629495269992824098931054160883834716624833387225181167787732 | 11652603630983918901155427648946929766598484153396821877732507702257411600076883904615065441443033001399806273385599740265489238940539331685240156949625213 | [
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PO_3314533416019234992566912 | 3314533416019234992566912437065634954792877434664779466063995732136355762048736955344822253847771614343621976548645615012552321014863627104781053478227004 | 2025-04-16T17:52:48 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -411.537981 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3981045557517521979559828 | 3981045557517521979559828770490122366602807620637342002000285941658562850680232389404445694832292105118656622672978727812134170851382018573971550013602786 | 13129447434080371495935005991421685089573677798027565146696453389057459726020610412432554387623616811639955290107065035941615379063687252860240397238920792 | [
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[
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"esp_FCCOCC(C)C"
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PO_3360770796079693334615614 | 3360770796079693334615614010295551811902509925439718869530678187669220043887719487611640119808409544851444756052815626881647030990618955353649877723402624 | 2025-04-16T16:46:17 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -769.224374 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7993094228199886754763149 | 7993094228199886754763149303573331697382608054998762544622775895316897212822709649107533571306606868528225133379494412410257094873722953189010736070801698 | 8299774968818499729349380454838368552399054331896160542362182897769731269839294252970651246816145672574551009075579914085448981695132689528044397622277516 | [
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PO_3393847451072195273585791 | 3393847451072195273585791688967300043180379138179533466651864489232661728843253447076204465820287437715894177222273631886441851810050863154690449848904469 | 2025-04-16T18:49:01 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -233.691361 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1281431222830241346377642 | 12814312228302413463776422855989896395162814649662670726394996369227568775281396879316621856099590667442839269494144509929245887176915872422657002907274223 | 6693392984927685852398701169684721669942441517066013843898526419083609110210014986652860163258435909151552109697119009007031060650048350548646976936391291 | [
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[
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[
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false,
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[
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false,
false
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"esp_FC(F)CCOCCCC"
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PO_3423405304776154477974863 | 3423405304776154477974863734698637397050448838705301267482576111510274136028383289795697951347425243698987887420591587248948555425794527224682945724410873 | 2025-04-16T21:30:02 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -967.701936 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1158953853592766796216320 | 11589538535927667962163200669741174537380879402080692328350906584013071808255745318560896710126154194596677412473763262840237675722212428579530317488306152 | 7874625489704669952500122247225683916507247165614823279038093551419659576463116332011914004074733744238077510463762101101212559337966541289838848018152045 | [
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[
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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_3436903419569056198084133 | 3436903419569056198084133760540513182083803035480516254840585650296084414071354505918618466245215181580551947254690713136486532761549703875990039716384982 | 2025-04-16T17:07:04 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -729.898765 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9876222080474058884478370 | 9876222080474058884478370750654420709668859871440631311287124325610513071748872328998571656815668218710319910720364491271507812175323518766432416427479062 | 9167009306815861218009826375432299070074395648307084417534167141432011879213068256670875344657240709646956235209760404471765724773055479472344013567866323 | [
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0,
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PO_3475846359758287610886149 | 3475846359758287610886149853984612212039947639082668160303205498173815905819545148881377889763139295585307678489253843802792010754320820461377837368827964 | 2025-04-16T21:30:02 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -471.474543 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1962939780388676515642767 | 1962939780388676515642767383280273227049866810748789378430867901958593550895716907738554290238737689270377904471366595118519255449320646783156950709413534 | 13053379973746207183740376084367399544548735380527097199131572670312234310839117503210679144038750285727698797089768303144302087670863572085995759914524716 | [
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PO_3451003861465084654565931 | 3451003861465084654565931870744023145569192980657524621383589018232376469848728813992870821476885708233493292545751212724197896413519666460414320405665340 | 2025-04-16T21:17:32 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -784.475333 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9195354550928613470020009 | 9195354550928613470020009904790207090226947278283405602566178924898834311583306627690746979066537566461479183823664957648940806362649859151604825183712592 | 5035932320484539740390410298012201988437892004238153298858259951978788786060122248940346516792348455996897761931461473959412112740505160195387047314600517 | [
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[
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false,
false,
false
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"tfpg",
"esp_FC(F)(COCCOC)C(F)F"
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[
3... | [
false,
false,
false
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"esp_FC(F)(COCCCOCC(F)(F)C(F)(F)F)C(F)(F)F"
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PO_3568937934273026153518874 | 3568937934273026153518874165353516348504987039877797597950523717983388428128906870693575804926431969030714519357698176925378382319559281478529947256243629 | 2025-04-16T16:10:07 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -847.876741 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8925277994650248399683913 | 8925277994650248399683913032018809227716045349849004010493210347168036540180701284224572103130053852615012160191143751066313167267347732917428537733711840 | 6295297749311950682680742560821971232770081816393779724358378998120541240317339042912015588738586288992114302235839599671949657574574077580616971501516547 | [
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[
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false,
false
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"esp_FC(F)(OCCC(F)(F)F)C(C)C"
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PO_4015553669806070518988323 | 4015553669806070518988323594169591763114022467366250678259899329539981214709288335109770149019887176283633964233257786688517048123473063346678613024057418 | 2025-04-16T16:28:49 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -959.733804 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7226773830303278080676123 | 7226773830303278080676123305344927036858255325314128331926113027545171632545179031650114862643235514868815644660411806279869427972021476888551916525247080 | 8213922148300195876481227583954304500258937343753125539244257887043011195877145183656212314192377700445788289979383489058139725567291662106579291162054794 | [
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[
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false,
false
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17,
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"nmr_14"
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PO_3552425540686401259244512 | 3552425540686401259244512075165903667429399131857346650091235308681221883797163541510100626410372317152911521865145491826042837371796354499162665360892207 | 2025-04-16T17:52:48 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -1,697.973224 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9093529519890199823267867 | 909352951989019982326786746406100196661838022594250759561189486092217566796260197965427293128213056356900112949330912965151205434210802749576588954630294 | 5702009223442444715319775605292502155824887947285207677552998955338818317325810667671046916711236755456090505656600449627601307414931209278878955437746127 | [
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false,
false,
false
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"esp_P(OCC(F)(F)F)(OCC(F)(F)F)OCC(F)(F)F"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_3559873845207412444124054 | 3559873845207412444124054344980092045553134949845964343614761468968215225303851610278873256975422836868650269157302992170640991166628702179566971036715002 | 2025-04-16T21:04:14 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -550.112595 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7217979272682539434146383 | 721797927268253943414638345625415504176769680893161596600190342277510732615977011033070434856479808599858110667705300484391243928142907828258594942390344 | 821082734744057456307524685040454663008566288026766532519818570057955561785684462646380569614299263925523703992892726534384613146695365030620570011524687 | [
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[
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false,
false
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"esp_FC(F)(COCCCC)C"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_4055770691752800989744427 | 4055770691752800989744427248060205612049578400051156395407559813217789465230982946405609758642464878504312276095748567151366394814941047200040397390313899 | 2025-04-16T18:10:42 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -570.742757 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1426214282821719080039626 | 1426214282821719080039626756110150880442973235333128895810446599988927499402674224989907275400996883309395981632678092013125078765043551515426275163615134 | 5737735544574827992713019563176319979063830751164329046047099141971905785195380599742507493408921469197300151377859255229106580580498833021466188596006348 | [
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false,
false,
false
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[
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[
2.5736... | [
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false,
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"esp_FC(OCC(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F"
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PO_4086779202838926609091228 | 4086779202838926609091228411800166955767478341854567061039403186355299856209017192134264799339010331934602538965785429571602781321785248546516009416848567 | 2025-04-16T20:48:50 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -782.267795 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1206992706147469787420835 | 12069927061474697874208350431172306335713550572676276750421722959435900021194410941999411613047501771736337553617185139990099482904463339936950956027839747 | 4565519572726064519789592343377435937920170500789412340824117177188439169789058552977413451133884008863508849565992347791006249706689848204153624147169154 | [
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"des",
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PO_4142683391677503100185307 | 4142683391677503100185307711459131000662296999705476697031777026379435045191477915362446217438969463538766431788301467945225128356348283115498169343675978 | 2025-04-16T15:09:28 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -630.660974 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1150713116624989480381858 | 11507131166249894803818582275526689778053021337356699258067330785394800954514132369574792129522450577787405267357246183551565718863879725230086631249701887 | 3958419420163432673962205115881142748727597729692141341729289830989903091466853754397023524653440356792758957518357554187329572185193401990094128442289015 | [
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[
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[
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false,
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"esp_FC(F)(OC[CH])C(F)F",
"esp_FC(F)(OCC)C(F)F"
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PO_4144442513783530292417945 | 4144442513783530292417945512722313284826754391686492334679050705615324725489970057864730140789800208545961225250733218525003229171540319263150009175047553 | 2025-04-16T17:07:03 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -510.798223 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3368284521354948051979298 | 33682845213549480519792985292197666348362981744433543232029382548435275793688084257275378017616653148234229556222785618165770165061035285866040140218039 | 1284532697946023227485390097457666978903128653774128849548467895413434827958271630699689357402573520625985242967274865293127459227362060983447721030216332 | [
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[
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[
2.85... | [
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false,
false
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"C",
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"H",
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"esp_FC(F)CCOC(C)C"
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PO_4221224195801486847655768 | 4221224195801486847655768069036552371876677410236938633255601547114550238077386961573747020403091118108237122381430138558443103078936267046753412297646299 | 2025-04-16T18:16:44 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -231.265026 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7139051415261231143330168 | 7139051415261231143330168712649662960226828941718896205065664563627556931800445046501587962112769268375856378885468713911223070572088288949387225699099303 | 11665184113581651506993631465209810080016181039492013506676372116610139381088308437093491294827397728841853673589022724109258424471828345928318227392933021 | [
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[
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[
3.690... | [
false,
false,
false
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"C",
"H",
"O"
] | [
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PO_4230162069369834605043803 | 4230162069369834605043803254807646017750674381994845186811608931714242422485301497658612947904059436017626458189261339759810775448027648854974479661470325 | 2025-04-16T17:09:36 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -947.094913 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3069024450362657671774271 | 3069024450362657671774271198460893214800578832816191253076134673774827818325379230155880368859291684395332009425404659869597999601907597562686118666281048 | 7991318514783391014268372283557070032991987654409276606608634166824564867638181313551038366019611314121933178899668256129384549970628447290327081714279744 | [
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[
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2.527089,
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[
3.09... | [
false,
false,
false
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"C",
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"H",
"O"
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0.25,
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1,
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"esp_FC(F)(OCC(F)(F)C(F)F)CCC"
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PO_4237290041324355802858619 | 42372900413243558028586196618130317778143038905215777812247729578998024373020653043363550209427931930723044963148767208833986510153766330009769950957185 | 2025-04-16T18:07:55 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -611.514652 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2947143498437073104319493 | 2947143498437073104319493611652529863234878619579867197270534296508634230776422680813518491833448304545008363770883906367784180633089426136067916745507135 | 1405711464070879504160839919364338341944382677885269327106253537235681616992128377486177925187938318954656014307619628317190209373345884004745550548220000 | [
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[
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[
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[
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false,
false,
false
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"O"
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1,
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8,
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1
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0,
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] | [
"esp_O.O.O.O.O.O.O.O"
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PO_4259265776481464101660002 | 4259265776481464101660002569281731732902310830741648810753948749331517292587509626622582880903753686547518628831618776479426842824452750378284304467839990 | 2025-04-16T18:41:35 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -907.770309 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1319349983883475326955207 | 13193499838834753269552078816340349195222477818810150472006222426822827399785408693398864836749971978052359512077315433891715442363107281512587649720140638 | 3118324564078450392680911215348502551235198756847093692845574995375668093403645066831934419013858891320051972097508194959980902879316866364008922005217177 | [
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[
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[
2.78... | [
false,
false,
false
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"C",
"F",
"H",
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1,
1,
1,
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1,
1,
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0,
0
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"esp_FC(F)(OC(C)C)C(F)(F)C(F)F"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_4274193565850386526940189 | 4274193565850386526940189023493256049940912761755350540371959983311019821836669848680157412410301115025399601543579739000244301886887085254482932028214122 | 2025-04-16T15:09:29 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -40.517142 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8772135094001388762522624 | 8772135094001388762522624308645963976367122520641039258203966661611323722819074892350251539423603512826357900594048092938556864523075227313677720322129801 | 13127172508012688820278354839123387800661922160396887825465560719343646198297051744023682929329269173325969247617028753869363946584025624341422421017574215 | [
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[
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[
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] | [
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false,
false
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0.2,
0.8
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6,
1,
1,
1,
1
] | 5 | 2 | 0 | [
0,
0,
0
] | [
"bde_bond_1"
] | null | data/MD/8568/MD_1102277722709979157008568.json | null | null | null | {"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"} |
PO_4311192710353551601046844 | 4311192710353551601046844590640549380850896618568211996135637535035152220531002814512197103759131572217506658410512179622678369863012146799419869132052700 | 2025-04-16T16:49:28 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -1,205.515223 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8874675184742207004063685 | 8874675184742207004063685451678901086204226055913432136092308176517184235869339171845687110787561633879465436650927858687512411039830630919754191264206498 | 12848272363272536744197515429747638991726569402038534349120111977936254584733932554146096834606193678179702465958910243385710680038777363022923129010166674 | [
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[
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[
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[
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... | [
false,
false,
false
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1
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] | [
"esp_FC(F)(OCC(F)(F)C(F)F)CC(F)(F)F"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_4353806434145088192779190 | 4353806434145088192779190900897025891472359958740577108284091187684674234714706375030146357095397801890818133633460299073925101315434437413930158987276755 | 2025-04-16T16:06:20 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -649.369509 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8166740369447446264113672 | 8166740369447446264113672638787343786442719923494318870423622665870215780715800192694363850223734589388857671448422965322430806463851005350993891801257711 | 3421584179581101228666949519836671435348293697617269277321310729236436120735209374691225004092224129664618798809468732680884420278541598794937735843667210 | [
[
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[
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[
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[
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[
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[
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[
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[
2.638118,
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[
2.002... | [
false,
false,
false
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"C",
"F",
"H",
"O"
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0.2916666666666667,
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0.5416666666666666,
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1,
1,
1,
1,
1,
1,
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1,
1
] | 24 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(OCCCF)CCC"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
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