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_4909100445902159946494882 | 4909100445902159946494882437150133309893804804286999920443602347813631973978240301874778257400405259823098257107645900951854191964738120103039249546766095 | 2025-04-16T18:44:19 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -923.133593 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2206051622675819909711108 | 2206051622675819909711108124970004756732256550666281486349120551990611370239305929566715784436825504465037100096546987909130314201303440343102151005486105 | 3920016639572613061828393615838204433768987184590704079205925666064808245037762407040882284947817789092198906532529391629629318620183157959814532460090612 | [
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PO_4915960666385280133367357 | 491596066638528013336735728843598705608683770078753646920245083569070662614374911195789834714482726281846330665314985220788288990225133149557496621711335 | 2025-04-16T17:49:49 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -189.801842 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7399313495065536157957584 | 7399313495065536157957584689116177440732581117118445686349941845021988158802270186725841635305434976246058501247278744586406846378953613651402673915187318 | 10616084565488295390121939178318295802522045111001353867120371893052052242185941858779666284524681214537189519059161955850804391982141087965779086760849100 | [
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"esp_FC(F)(F)COCCOCCF"
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PO_1002420889844787323382828 | 10024208898447873233828289273870877825008179947150028317449813695340599182672892320186250394251813180078274919024321999422939311148454270016790697110159666 | 2025-04-16T21:13:40 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -705.75275 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6387822767596580275947259 | 6387822767596580275947259880419097104533604779842534548995052800258665753843892670905900572754872240753893950944196686489057272305503213037468965344661165 | 5375636108944319047794886950235453060075490278828268750110724773097461161601835894995615091983707202397842950055756026574448208372087206058805213381862568 | [
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[
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PO_4914370094216115277997622 | 491437009421611527799762217963625783093777609137572953287183067222722812584093741604451453417890939654992091410759796098177450601441127841984548273483965 | 2025-04-17T17:35:57 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -669.99769 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7126855909860210274511665 | 7126855909860210274511665274499419675017363440795168526989686545401885197699707402572013086669849249269291222239784126495971457926553290788573069993856340 | 8867688160564263790347715255504829537957526808639969493300623050491606939032198510971953002070255285448040165667057980626140364180336401437583714008482939 | [
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[
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PO_4967835295424324345884217 | 4967835295424324345884217544858269894755715065629125329432947962146633294065571789763262240313629809094175447727362823603220495569764237414589281157399083 | 2025-04-16T17:26:50 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -1,178.04614 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4962448133171970063672377 | 4962448133171970063672377081708006806874109787027004878983734164220230860649011761447918449549624460688819854788357015318394285791150071211571005189547667 | 10715674268864059132435742477892928074404817754184405368792516967650657178070423602857819224857470458417187911225017597716659498698494431002989247944155691 | [
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PO_1008425876897584658523113 | 10084258768975846585231139674583084171123326425170330685132705417847876759313194489804302559707693954730938801690452876553026925196874255207196805349997233 | 2025-04-16T15:43:22 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -462.757289 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9968319619164204272228149 | 9968319619164204272228149884937256290273563171601853606490756318512800104582933520610277344945031584147343813804969607351480645658711796586580290810313520 | 1022505148877699685918419051245596954657378955011369613330165388990912072521371839353199575789552787057406220633794095049870235466369464715137473527634278 | [
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"esp_FC(F)(COCC(F)(F)C(F)(F)C)C(F)(F)C"
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PO_4990640067847310236336391 | 4990640067847310236336391283204505078351623411500788489116020371918902493546723307652905293418530247193925908209964367870806768128841501928040285474043401 | 2025-04-17T18:16:17 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -762.069602 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5732923187611102922232581 | 5732923187611102922232581962282235054775696391631487919529698663448196527488602091979694248978979776522639549829780188149472138194146702587591854640828643 | 2006320607784935191377724655989844384330412031636777421846275874509052465323285467147985310784796145740328678745544723642724640819436019681343975733811450 | [
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[
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[
1.16411... | [
false,
false,
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"tmp",
"esp_P(=O)(OC)(OC)OC"
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PO_4450208531047701834644291 | 4450208531047701834644291343214543199229260450771592995981096756295022509313411003735385060640268791809307405006844084513662936631655718966488917134146212 | 2025-04-16T16:52:33 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -784.5185 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8775096752067324996139248 | 8775096752067324996139248438681612317766548341682215030648045441910462647133981960762523082364437089206143103801479625479840185796258792896985330678061096 | 13068743924104806080089036886938049983834208754431769379922848904742273769515961573727192996229551390186915586868396749665933588346958328080208275568622822 | [
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[
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[
2.37... | [
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false
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"H",
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0.18181818181818182,
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"esp_FC(F)(OCC)C(F)(F)OCC"
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PO_1012247353761661938812491 | 10122473537616619388124917056255367460003128339463305457901094787418009844146751165404558481545716805205432245217452469113922022301110974672630227414537542 | 2025-04-16T17:56:28 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -829.142597 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2579098133600051697491813 | 2579098133600051697491813890364074708431834287246105241058614165422287229640024529479861826897479262970353535531469759983605855497729800711243909281693765 | 8572048956464178722895126399272782570320561218220365389082450496655921352580688444421016203850634119101385591244548546256205208754938272101144031549619062 | [
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[
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[
1.96794... | [
false,
false,
false
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"H",
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"hfme",
"esp_FC(F)(F)C(OC)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_4471090964118291976516832 | 4471090964118291976516832825466385254530278441332324665340079864421940452214007049324496386197685935698348051590422680921381385097109259287115576621563331 | 2025-04-16T17:55:33 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -188.621749 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3279448827436149870181864 | 3279448827436149870181864303677285814578376110370511648202122125778201057521783057941330271185556476908923941067136615668578044763535197830182555275889816 | 12747779054764543632534442413106970800855798598664991845542092714713247124522678670922183718520185225010789047660611282366782622955293673445988093297880054 | [
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[
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[
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] | [
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false,
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"C",
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0.6666666666666666
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8,
6
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"nmr_7"
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PO_4528254024159031542784374 | 4528254024159031542784374630201120003788867823444464182245922690807794117509982724899309868381912673575252042587884797506334020955822272730121277739020745 | 2025-04-16T21:27:46 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -232.463441 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9708739448735607722837795 | 9708739448735607722837795547980701139120266417676463777388090018165329612539680072956335998826656077072190003559706678903279304201893585691963842149487553 | 2842254266581383916376071885796790483835877768014247634282921529381897124582173053188871221934050000773714849925318051943464244853708959773200885902421446 | [
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[
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[
0.6650... | [
false,
false,
false
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"H",
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] | [
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"nmr_88"
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PO_1015305089222077872648490 | 10153050892220778726484903463130873560591644579169520505922590093963844431718244809242685631286609751510490285475765384486729529614309751961188745113317364 | 2025-04-16T21:51:46 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -983.022624 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2315432375207550617237143 | 2315432375207550617237143393655413646331324768337283595425451565494746260980613394050356850152970457227139913386608359427222958956100070069060921399278380 | 2468626292047290969181156647599114422855363573655280254617813293310614409150490665607200299457050568255890030344781037728420489497552910895270102410051501 | [
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[
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[
2.714... | [
false,
false,
false
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"C",
"F",
"H",
"O"
] | [
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1,
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"esp_FC(F)(F)OCCCCOC(F)(F)F"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1050645448950007150932940 | 10506454489500071509329408079433168341695427713767814180355883846073443913319306350204488453598996250606536268900780917428795149869009682837323789876594910 | 2025-04-16T18:21:55 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -209.239723 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7217613103139457665679317 | 7217613103139457665679317202702785523720775191595275678816490479359972648954737910913272799807227301451020552553729879693854459727131351278811806593670949 | 12796993624682244725535406456371854987360959980913349191069427353520203338032237565807215668540874488157046014558920989242940052519922532265425014153839197 | [
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[
4.743264,
-1.270645,
1.533718
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[
4.73871... | [
false,
false,
false
] | C2H5NO | C2H5NO | A5B2CD | [
"C",
"H",
"N",
"O"
] | [
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0.5555555555555556,
0.1111111111111111,
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0,
0
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"nmr_55"
] | null | data/MD/8568/MD_1102277722709979157008568.json | null | null | null | {"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"} |
PO_4546769633022323855922850 | 454676963302232385592285090947959834806168369573632096810076209982985847312264135901277818968430301292943393987955295972695021686628639502816253409843933 | 2025-04-16T18:30:26 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -1,106.286463 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7350007250522068153398872 | 7350007250522068153398872291341964686796651857039597253838225140996791791636659892864012993172773210367470241571879372965236584008663850293389816117852116 | 5533267270880366525107104883943638297490393057283498903048887644889305938114240446064696651771775458059771594524340911078715248083979308534442422654866503 | [
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[
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[
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[
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[
3.199128,
-0.898958,
3.658096
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[
3.172049... | [
false,
false,
false
] | C6H6F8O | C6F8H6O | A8B6C6D | [
"C",
"F",
"H",
"O"
] | [
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6,
6,
6,
1,
1,
1,
1,
1,
1
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0,
0,
0
] | [
"esp_FC(F)(OCCCC(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_4536720223420462425963451 | 4536720223420462425963451215899805236814432267974728843049777924329088806178878478733604246339462101273981380446248637928595629224561011126744541325532994 | 2025-04-16T18:52:56 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -1,855.567503 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5605182508708550584177363 | 5605182508708550584177363279343367514251839338735230506525582709973610866172434905549374952020845793081733212138947955201535788720177337925480103782098410 | 12786445813395836034645099271000268630693822793812102239292843529085006478179900836680506381201217232842929463999544808579296033676667080564648818772581976 | [
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[
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[
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[
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[
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[
2.841097,
2.288461,
0.165718
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[
4.4981... | [
false,
false,
false
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"F",
"H",
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6,
6,
6,
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1,
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1,
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PO_1054767557971482568710142 | 10547675579714825687101428145547417519700560014172612286888427476596599593699932732702090274869477372438932763889675207082632226940579731375474328702875114 | 2025-04-16T18:26:59 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -471.502484 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1214469103925995318621486 | 12144691039259953186214864795623135348778715613347205120103367784886921991322428708245729763440820531894730465664453166807293312160992273923278123025925911 | 13209348627862840392196632613252012034123218379785033704829996326566032072694634960042654815292037716062583667728470897832943905637415065926814761711068156 | [
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[
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PO_4614971919287076702966566 | 4614971919287076702966566504411757617957870482701827172530647846041317146835573382446307912330667389634863222321691470550736321627943805637099471051899490 | 2025-04-16T17:32:22 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -332.909935 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9618449318871658920105738 | 9618449318871658920105738347317446183455045868826631446393915268331306532457130678664606324028883947735472865505190350577368860502377679990096348376578354 | 10616148156909601914398580571755780178340636097150491927921394907842404409188529961128359401233603618264044022941090413591796204279452132268174777182441923 | [
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PO_4637886643765997952316064 | 4637886643765997952316064506302995141362789312336922238278244823832242940372820259261024895226876308091528336332070061035729365312487537608925284194107428 | 2025-04-16T18:55:31 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -1,022.308634 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7367722064364810141179353 | 7367722064364810141179353664587599888869516654388243921315848719574151396959070101794272774694161738509852931605049086780459818489816262714917386300738245 | 13045362707749745840045028017928889446044630577671887827332919005983557737776231265880965336247633611643364377062548404696521276685281737512287083606503105 | [
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PO_4646882638603168584786067 | 4646882638603168584786067891827488571765653331563745413333773065047277493525893156464537365528442337351749725629584317865974523918287754722923052720598088 | 2025-04-16T21:23:51 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -195.312344 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3901565971424421425334906 | 3901565971424421425334906238826067682338743026403162356869147411278379544276921914280608753122821475889536409914744099532031743201254139242116389717086762 | 1775138090658996987222914759405679331325605652698523033584615245955014568233446884054975744459490370085599942585940248398803427912203864855875263104341422 | [
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[
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PO_4690896177278947369986837 | 469089617727894736998683757124047775132240197744433017073295651563255387937800245525123162252428252547763056481865671344340993077410598999502779335256470 | 2025-04-16T15:44:43 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -829.141114 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6049650241928628469126980 | 6049650241928628469126980882257026457323035148600761502163755214272060947738266916984210219486282481844410197437812019516488861817588433990711522458119118 | 11871947572225920284657190822000657781100635069572293740981147918484345532003439840760265300386165926602188485716200049919152026061241732858858506298296032 | [
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[
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[
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PO_4701449163214254699505795 | 4701449163214254699505795406339481171733391112602751866481071789126616216358910401481596635864629264805229447344981483090141775413717979563717205329168628 | 2025-04-16T21:37:17 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -332.919716 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1029032489517367934373411 | 10290324895173679343734119235909528104577835817072973180483151255365587331945775558043023765773122223196266662146704908245731014285702969207393547737029008 | 1812194573120908245763899332812829974677262451553849670128739340747572952621194427896378931922677481616863783038801598633002768526577314618706486089298964 | [
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[
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[
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false,
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[
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[
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PO_4779160974985055526743805 | 477916097498505552674380538417812770433138444521024161323604837746650693897361319752704301289427139731680642772178134594824643098278721702849632476405680 | 2025-04-16T18:57:04 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -685.268231 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1211292324985339449823024 | 12112923249853394498230244521202533505214966228580716521645606558394201425788822378386856968048332931240875610484921577405201049676430733695247686507744845 | 4850639320436627719810841003343509581340895889759780921606747125114892542871327614165454214949568509246610268603672820655935874403716268868523443355172399 | [
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PO_4520408653735917565441177 | 4520408653735917565441177668349190204286271459836505928647426617248900647372633269534776037789265738106174647634359955383247733540901022884058941425283689 | 2025-04-16T15:45:08 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -645.927969 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3928485725243416125503101 | 3928485725243416125503101400255774661373113997852655003946873199428527719785604143630886646740620144135854810957620936943382521687387704484263902770114273 | 270639160957529361388170326093756049907096995905370507736973009845480892184854457421645881901741150838290365510374935127869128528216050562135293569780791 | [
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[
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false,
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PO_5037829396002589515092501 | 5037829396002589515092501578395405792184796572815611868903954479351528466379131489732516578512143951801349479319463071541638985662730496317936703670381910 | 2025-04-17T18:06:06 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -610.027478 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2190358914318814948805675 | 2190358914318814948805675615109350115669881313803738782965029406785676452504460985815178193372716771946400150264729144070380647402657295022221560107188566 | 9235697554829590732382191441715455611388850150400326916841310401653193602030458827304837812605166374794835360095090490739720554315424832371937326881035410 | [
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PO_5035676921406448641410649 | 5035676921406448641410649234577149231999626119049724638989622422658805191016133640590954881785171844425600869497385084074119130099145578601780416625482811 | 2025-04-16T15:45:48 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -1,894.887336 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5479701775475755213091330 | 5479701775475755213091330758842246273004079351620495675408369457453819659634212795076524970084336951739753230884003561930483998208870226195810544511807921 | 11471502458670179117057507593437328548339139676823772199766225291167283728634310693204193199360850409610263823762457053227437365734423798010680550902402067 | [
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PO_1075756100761995186072256 | 10757561007619951860722569511827897057463582384804804938757870302869037948618030914264687880483801862479624569870402369844172266827246659623415356379836569 | 2025-04-16T21:28:46 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -312.306818 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5407783532549124320646146 | 5407783532549124320646146497203933164484937668352290399869505436398818866987845476972447895407141745542098578387841245537540804865270715891305086047557523 | 13218146973972273404001911481387248896402755650687878847802979727761960007625578948065893738572695002812493102738915951961284287328688387634777268389894380 | [
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PO_5066917592581659502936382 | 5066917592581659502936382444621657683463173499135454769995639477719880336718336055228906176281067818575405130470299766555964901241436479405046919385191015 | 2025-04-16T21:21:56 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -248.304 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1118104604728833000292866 | 11181046047288330002928665060235867846935506438839350891204577589939408986468475051341202657611720671835886652369892422218581305134670340656698816941445827 | 11596374145366248717448089409118452499407521136047667684523241734773431862077441266383905053934905605485933018804693115237088820129728117789578900029162038 | [
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[
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PO_1028921583085525723002597 | 10289215830855257230025975771533114353786809396582422807388322423183682451265847231546666983566735413524282643845388653881214448549906901188662138727796648 | 2025-04-16T15:23:03 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -868.463336 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2372157044818474469727410 | 2372157044818474469727410695841571920798289329626285239925754134654503737913068600193814141095730956268466168394772105879804078968118633658046804717606538 | 9280081685585086428466034897929044910981598146574236733305619211764802867393639513592369080866940352865720093434583283733286008940582558162744958230103570 | [
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[
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false
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] | 13 | 3 | 0 | [
0,
0,
0
] | [
"nmr_84"
] | null | data/MD/8568/MD_1102277722709979157008568.json | null | null | null | {"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"} |
PO_1080559370046571242177548 | 10805593700465712421775488614432256957828230098322475669359005156954866438062879405331531084202245821704627725205093740252107025270278970909600453301212164 | 2025-04-16T19:49:39 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -550.113542 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3254273457448851969137822 | 3254273457448851969137822936923808416604456481888779386439613091957320511271042647396298012213617958952903999074715727413778974510679183022681556858734939 | 8898268423707585242559578747339345672314340530524447384869723867469214222999078015403927917098703686971578559811219244560055824003199962952329722053123227 | [
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[
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[
0,
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] | [
[
3.349928,
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[
3.191144,
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[
2.463561,
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[
2.720796,
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[
3.217104,
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0.372637
],
[
1.221822,
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[
2.865... | [
false,
false,
false
] | C7H14F2O | C7F2H14O | A14B7C2D | [
"C",
"F",
"H",
"O"
] | [
0.2916666666666667,
0.08333333333333333,
0.5833333333333334,
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9,
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6,
6,
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6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(COCCC)CC"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_5144425990571059367850175 | 5144425990571059367850175000347493262575305199287540433936429154870035829654561110362837766871143639272327766853441381268649136523146418838076054134349953 | 2025-04-16T18:28:24 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -486.742632 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4047016957691464689517480 | 4047016957691464689517480987279798340759457262039228344504287279347681522007402203839295292383763146865218106906497877329537139986632334660679392628967901 | 5932546667842667954722691878772581888447611287252737486423686088636362520194336233399253696557857401632644398671386770922144769429286402056470755281455614 | [
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[
0,
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[
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] | [
[
1.453961,
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[
1.100913,
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[
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0.071434
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[
0.546407,
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[
1.223893,
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-2.282766
],
[
0.655101,
-2.719366,
-0.894953
],
[
... | [
false,
false,
false
] | C6H13FO2 | C6FH13O2 | A13B6C2D | [
"C",
"F",
"H",
"O"
] | [
0.2727272727272727,
0.045454545454545456,
0.5909090909090909,
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8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 22 | 4 | 0 | [
0,
0,
0
] | [
"esp_FCCOCCCOC"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1083171301323347264763588 | 1083171301323347264763588523769742526729580652488543993443273187317380397494577752094554809533003643456520018186431240398451522292232445123629810427064614 | 2025-04-16T18:07:48 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -230.297193 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6964029173471277956390457 | 6964029173471277956390457185011464686286273093632338167879846860362969180517971817609373406256226075682720856997870091093645380244019980421414412612835326 | 11968770238431659059295468026696545320935178708614734721706453121695830845683479303705312394281449832010324446967198426704816484327155539509685676461714801 | [
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[
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[
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] | [
[
0.96108,
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[
2.457443,
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[
0.521332,
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[
1.038423,
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[
0.834572,
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-0.448149
],
[
-0.570504,
-0.895214,
-0.836901
],
[
... | [
false,
false,
false
] | C2H6O2 | CH3O | A3BC | [
"C",
"H",
"O"
] | [
0.2,
0.6,
0.2
] | [
8,
8,
6,
6,
1,
1,
1,
1,
1,
1
] | 10 | 3 | 0 | [
0,
0,
0
] | [
"nmr_24"
] | null | data/MD/8568/MD_1102277722709979157008568.json | null | null | null | {"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"} |
PO_1084655205383170367982131 | 1084655205383170367982131256204472888624735044345323520881824749936740078314803167386164381075742863363803175771397000340938659389111094613596425027581405 | 2025-04-16T20:42:26 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -729.925954 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6463901546500844609885662 | 6463901546500844609885662822664423663696509638179934747107094989980436695317402135800123275838645042435792144437938967185636482093183623244853290101616393 | 6778141011120565772036867774762522686612717529005401602222321962139421025864794452888100410932136567668599529115670265991251588355411827377449739269067746 | [
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[
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[
0,
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0
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] | [
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1.039858,
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[
2.407257,
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[
2.731257,
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[
4.09651,
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1.355084
],
[
2.157995,
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1.897457
],
[
2.831581,
-1.266904,
0.030052
],
[
2.134... | [
false,
false,
false
] | C4H5F5O | C4F5H5O | A5B5C4D | [
"C",
"F",
"H",
"O"
] | [
0.26666666666666666,
0.3333333333333333,
0.3333333333333333,
0.06666666666666667
] | [
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(OCC(F)(F)F)C"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1084498226730928477390190 | 10844982267309284773901909434876012048027639063377933728915799595130640267781623581510709488861718387099676182670551940434872591866122307924645507833511092 | 2025-04-16T16:46:57 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -1,340.65582 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6103845284205414280932637 | 6103845284205414280932637917117651206573005006809563388112758410082826982762612934237989156599071951144008462714824762940420388634019674133895538060978085 | 9748208827128224516677241066070083607358490459112408775428277746844939428315558876939856684586972360195769041340029883490531591823225742462364843395471361 | [
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[
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[
3.400004,
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[
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[
1.894267,
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[
2.331848,
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],
[
0.774914,
-0.612626,
-2.221742
],
[
2.54315... | [
false,
false,
false
] | C5H2F10O2 | C5F10H2O2 | A10B5C2D2 | [
"C",
"F",
"H",
"O"
] | [
0.2631578947368421,
0.5263157894736842,
0.10526315789473684,
0.10526315789473684
] | [
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
8,
8,
6,
6,
6,
6,
6,
1,
1
] | 19 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(OC(F)(F)C(F)F)C(F)(F)OC(F)F"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_5235940923328299859793406 | 5235940923328299859793406821107278501639629666556927517504499205230185024095382549574583786882815021468857193003872838085725659467288316579464850450691223 | 2025-04-16T19:49:39 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -666.440818 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4484476465336521564737616 | 4484476465336521564737616461849747738568638270534284308327076559950576663458236176703625067023517705432185302859216008542765744988249893111168768752968283 | 5796659777199684915127574993888183967621764395262939122425493802484531618199274382747792533588222281055394777221626967266583603970929526632454278405318895 | [
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0
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[
0,
0,
0
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[
0,
0,
0
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] | [
[
1.055001,
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[
3.157966,
-1.101805,
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[
3.508393,
0.379841,
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[
2.88236,
0.077889,
3.593837
],
[
2.377391,
0.939853,
-0.881586
],
[
2.526592,
-0.546906,
2.339027
],
[
2.312... | [
false,
false,
false
] | C3H4F4O2 | C3F4H4O2 | A4B4C3D2 | [
"C",
"F",
"H",
"O"
] | [
0.23076923076923078,
0.3076923076923077,
0.3076923076923077,
0.15384615384615385
] | [
9,
9,
9,
9,
8,
8,
6,
6,
6,
1,
1,
1,
1
] | 13 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(OCF)COF"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1088483864840472608253881 | 10884838648404726082538818942071585061260056301375215097916278190032644934376606003659396194352308330019426396099482357331810905816726267070542611813517469 | 2025-04-16T21:13:01 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -553.20011 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4175170791498501798908201 | 4175170791498501798908201765017129782219784034961459449741811555467458536227285712541472272764002162185238385187565647187851178899360804281321601899914000 | 7424569374651175544331887686766081190691616939896184440842957411881261711558543551027329090628805894329658546494218703632447328093046459394540809170150597 | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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] | [
[
0.850562,
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[
0.4288,
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],
[
0.444066,
0.533921,
1.487777
],
[
2.675586,
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0.008131
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[
0.862815,
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2.204813
],
[
0.840093,
1.541052,
1.655651
],
[
-0.6457... | [
false,
false,
false
] | C2H6OS | C2H6OS | A6B2CD | [
"C",
"H",
"O",
"S"
] | [
0.2,
0.6,
0.1,
0.1
] | [
16,
8,
6,
6,
1,
1,
1,
1,
1,
1
] | 10 | 4 | 0 | [
0,
0,
0
] | [
"dmso",
"esp_S(=O)(C)C"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_5269618406562928366586522 | 5269618406562928366586522393506443537201624477004024572476823162190588768720385437722869200416075416974087684304632389707219192253048498206782683902254724 | 2025-04-16T17:17:08 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -264.928374 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5225310151380037330589955 | 5225310151380037330589955075661887648779893784085268209510757952065894938519453077610053738473578539316263176343667545225882721548051677414762331953014010 | 9357325578922221459778734456225871102449193859086752562062999356276294512692939208153540265840480808145223532218749378801098763472322670848785342542634367 | [
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0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | [
[
0.912409,
0.081989,
0.326415
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[
0.321281,
0.851607,
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[
2.943173,
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0.838687
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[
2.243575,
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0.077297
],
[
2.534358,
0.439178,
-0.864498
],
[
-0.373286,
0.251926,
-1.007591
]
] | [
false,
false,
false
] | CH2O3 | CH2O3 | A3B2C | [
"C",
"H",
"O"
] | [
0.16666666666666666,
0.3333333333333333,
0.5
] | [
8,
8,
8,
6,
1,
1
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"bde_bond_21"
] | null | data/MD/8568/MD_1102277722709979157008568.json | null | null | null | {"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"} |
PO_5322976200611316300539131 | 5322976200611316300539131825285112238966555227464810047082000051309971768565744153961601856620000727629099573263221151467582509808953763628548882953025783 | 2025-04-16T17:32:02 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -450.853136 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9273725504058216008645939 | 9273725504058216008645939716998191803904283028312630934560345345061588986735930981134075639347579666667079994692354641605385212812827330286988059169808734 | 8458347330923288619665028601741210251771764923526982612100510150192375484023254418627223763911837412866475184712720628402058848273396590964613816683513469 | [
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0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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] | [
[
0.275701,
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[
4.030883,
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2.621537
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[
2.29213,
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[
2.675334,
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2.997437
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[
2.480533,
0.879812,
1.139375
],
[
4.566581,
-2.366703,
3.004779
],
[
4.067065,
... | [
false,
false,
false
] | C7H15FO | C7FH15O | A15B7CD | [
"C",
"F",
"H",
"O"
] | [
0.2916666666666667,
0.041666666666666664,
0.625,
0.041666666666666664
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8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 4 | 0 | [
0,
0,
0
] | [
"esp_FCCCCOCCC"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_5323605000247049290879668 | 5323605000247049290879668915669938344624589755366656570764783660220123121961419174656412884652639400034256128038035783072807669142256133030797210254662212 | 2025-04-16T21:21:56 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -471.490271 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1131912470596789000189664 | 1131912470596789000189664267179295973764053924954724433036527979974240282093826901216892772577557777037309115181293411217308931292221094058526739352101103 | 10443107430196602987785038174723140921538267358937161696204379926282612015209958540500385211837909425923608792148286732337564528431767393473775456311677176 | [
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PO_5350220854465184847541169 | 5350220854465184847541169667954028250102181785312268312693527061583970614356467313142844671949904504318299206841165003533112906794949181749600996409476779 | 2025-04-16T21:37:22 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -667.730943 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9498978808855242965947870 | 9498978808855242965947870363521606369754135039207550744177257351317115353181183080403306442741061934541200782011781634295053127049842033218139565100437394 | 9257825003408498525181357151593946831297627351993258807112446321949443410152455179674537994737549938226643057560158095422319300946993924031874440100017376 | [
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[
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PO_1094398559661569113451334 | 10943985596615691134513341173688973675404377335963664039310401622291451933802706640180857829728324965441946169823188187749264821153587028369387941562462183 | 2025-04-16T19:49:49 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -155.044043 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3182439482624838948661945 | 3182439482624838948661945999445008410028844481906672093307747394851855378443203313923822084572537299624206469400827684174809197231729531099548099519914103 | 3849177446560650287421497281674472439280051893610838060243565573829426758729993364243710336123877038403760161803597582160539231716744137244022976277983285 | [
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[
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[
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[
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false,
false,
false
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"esp_FC(F)(F)CCOCC(C)C"
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PO_5359071885630119271918790 | 5359071885630119271918790138295729869887894504817282818499638119311242990768916528049150499530221849795983322593412017007874557988650013242036459743240326 | 2025-04-16T18:06:19 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -1,066.945503 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6253665809968708426944089 | 6253665809968708426944089735152786179632984129563465032443918798656631506095462061692544229079533549643621119589837833753645759584546505031010847566348548 | 2886623316153209603370960851835599386644219226141185732043988690673495440733790774073762651685414091697538214918460512582810033963428748026667450349276785 | [
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[
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"esp_FC(F)(COCC(F)(F)F)C(F)(F)F"
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PO_5359277569942661207826301 | 5359277569942661207826301541793952326195391839446872277404346442976741063783552640302532348801441052673466732888199279432255601868920051856203253552148300 | 2025-04-16T16:08:40 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -531.397228 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4995487819029716546605019 | 4995487819029716546605019065925232268074628257454666595121127334100043795881979081115995812998399345616118215289432677083430123502055481303977796962211111 | 1819738453122539666732108928376522760956120140786622251817547768325480627134862701801804810105477391106936951159606176126233438809185311258873774136324400 | [
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[
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[
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false
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"esp_FC(F)(COC)CF"
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PO_1094914699437135012430974 | 10949146994371350124309748747923755601763257998992342398585608729562018131773882587674811263984667625508223854345147352449256202544988770572929541478355722 | 2025-04-16T17:56:02 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -610.048462 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6872763935723106659145465 | 6872763935723106659145465010310485431628697793203784883442477910338089996425656167306346858473194734580133663975414702829989888827449369703920529063149594 | 7951896142393662133266491739749262099882020575195659006581691897232353669565908148150075450133180144517313342409497984952281323045299712067969723077403002 | [
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[
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[
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false,
false,
false
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"esp_FC(F)(F)CCCOCC"
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PO_1038259522161481809031235 | 10382595221614818090312354187568965525875136338324797184794803813925347326930751324616159867740679244834718273880839358804730360889716330132213870480440987 | 2025-04-16T16:55:24 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -1,145.61635 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8530468031266730676874762 | 8530468031266730676874762968363727957840444473440364308546708004446583051661662940975931383417246293066868464912766287319650885706145136989990550928187360 | 6535515758082037243041563203029705504825454076034593622163881021093431442060746515004532112181326911389221474189130128158036753345541912570080146711211356 | [
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[
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[
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false,
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"esp_FC(F)(OCCCC(F)(F)F)CC(F)(F)F"
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PO_1038678736659669756595479 | 10386787366596697565954795098614047404157553790123928741925057814960608111311758289996559538608820182726658595884166520722365564032613225731535213496342649 | 2025-04-16T20:09:39 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -907.781764 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1062704634454935662672616 | 10627046344549356626726166428862779340086412548454999240164774812712372412610658128769343155651406926845951646927581039933893103400600004212542771339166558 | 6058859007030230703294670178869082730092891677653707222185626683816947083153510431647132484692549053645169808181451149472778149235343288590958309551151086 | [
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[
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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_1096967482433652139123037 | 10969674824336521391230373497645677764993875414725708868236240393776634228808795447700301416242363823672629384564436304837921248171824932956171674813564379 | 2025-04-16T15:44:12 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -411.545183 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3605480032212723797448434 | 3605480032212723797448434969297451767123221100474700653680941940881564517908785884553358764905326001261507176293356619935610748081571285691164382333537629 | 10292404867847437432613507752747443203077628911740466743989588787198926516035942077661448145309473021070496027812562310949414378227402096738264506172870562 | [
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[
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[
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... | [
false,
false,
false
] | C6H13FO | C6FH13O | A13B6CD | [
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"esp_FCCCOC(C)C"
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PO_1038163478321993381222449 | 10381634783219933812224493189262409560606183859711211139381868683980831249075503878690273112695212178882860760726774904684031536593300292429803435938869529 | 2025-04-16T18:27:25 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -231.247161 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1056981496327237409489885 | 10569814963272374094898859076481789848801111209695946687960876086767938150955799695416788303521236498968289031102479310590461897300918647006748538127271547 | 12057481116344083889631327970672105901113954837065367452687760162209881250209039445850770667045424898311461636004341173704692927724300739264635836931274822 | [
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[
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[
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false,
false,
false
] | C4H6O | C4H6O | A6B4C | [
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] | [
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"nmr_68"
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PO_5377811947288733586919163 | 5377811947288733586919163616389652710166388605551945565112003983704771091912205655072430372062038473660110676773277946742226056012136598885966070445827725 | 2025-04-16T18:26:51 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -729.911322 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1251654450991029275579679 | 12516544509910292755796793830541738770513439649923922368439982556996874510491721345010402610534863277057705621531215095004755433228260748492762449140567326 | 5552035794707287314493581744372332509051732908629849827979931711544526865629177572155540979680727050318408696005788879541215867650528452529967470093989010 | [
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[
2.777839,
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[
2.182705... | [
false,
false,
false
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"C",
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"H",
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] | [
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6,
6,
1,
1,
1,
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1
] | 15 | 4 | 0 | [
0,
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"esp_FC(F)(OCC)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_5393164544575623385500654 | 5393164544575623385500654498079309291397849528909586585725021075488800990829060738421473456732737932938845141773684036462733166277695685722343721886500231 | 2025-04-16T21:44:51 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -942.170117 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5798883712399896297314654 | 5798883712399896297314654895594284092590958581787303515950910092250336803445275314476125420794843956246148956629239463531963693667218100376788567585845832 | 8626150164975915441818291020793330800038017755919460454470390418167212216033358768866406487863043673146857606593939573043179192600933432649452784762985178 | [
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[
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[
0.5885... | [
false,
false,
false
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"C",
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"H",
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"O",
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9,
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9,
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1,
1
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0,
0,
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] | [
"esp_S(=O)(=O)(N)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_1098362702413926203429592 | 10983627024139262034295923560288169249600309191217360304654860695739479465028016449328377843872315056127100330280812015006685881941336348779396528902519997 | 2025-04-16T21:29:37 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -1,106.268894 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1084553769399475752850232 | 10845537693994757528502328119187122602586147086633251933253865883829675973313802531135868047742320334993143728825830408443728157337515500592827759224253519 | 7076439568632017230817215218737295253190279595525951648293495816467328602958152859521645517443459118338588477717342155206383976979161405774180718522043894 | [
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[
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[
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false,
false,
false
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"C",
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"H",
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] | [
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6,
6,
1,
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1,
1,
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] | 21 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(COCCC(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_1040025660678165843377075 | 1040025660678165843377075181284011788697014287421897131931291602175481110727228109242953816480907615359224004559344220064646056246863241513579205256605179 | 2025-04-16T20:58:52 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -769.240408 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1263845422199607611173259 | 12638454221996076111732594336755972332657802662544197599462283914059559559195147907684121734086569871487743202081155907456965745126241739782068108138223784 | 879557637277884564157603874488993455149010225472677591812522689073552120490014761164862659665586596732152063735832692984760226620092921222719904543429836 | [
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[
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[
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[
2.3290... | [
false,
false,
false
] | C5H7F5O | C5F5H7O | A7B5C5D | [
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"F",
"H",
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] | [
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1,
1,
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1,
1,
1,
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] | 18 | 4 | 0 | [
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0,
0
] | [
"esp_FC(F)(OCC(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_1101783790584290195682934 | 1101783790584290195682934275128066802348121417155943831326253785603999479045522292503690189595358569690849171180928538883848381292838553733555430068223649 | 2025-04-16T20:28:32 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -213.829995 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1068047460495409705558924 | 10680474604954097055589249259870137168078436943295487332588960868833460078639934263821274966289626014010904508158829725668744829267044300787530409886318931 | 8478477321566534148679161229874686745056148939959135883585295550772879564171693700628420526523567172259905908844779649984071092968096721842791774134119343 | [
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[
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[
0.... | [
false,
false,
false
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"C",
"H",
"N"
] | [
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0.6875,
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0,
0,
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"nmr_96"
] | null | data/MD/8568/MD_1102277722709979157008568.json | null | null | null | {"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"} |
PO_1102310900611176758924107 | 11023109006111767589241070019990027855624135566070492076225124045951900480922963121141750723193149434798929115658449955214659532642707255143209722809112327 | 2025-04-16T15:45:48 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -585.999144 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1221102726709099156629291 | 12211027267090991566292917307135786406789696693033228726942141714378438854602326525441567488110895387654275706769246359333179496740223528715417353405296310 | 12773341115418120723957386393969757413629144126197474318548571091245351811483675720435817229123275414422065456124739354190171822185744869439797500148907172 | [
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[
2.743853,
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[
2.810... | [
false,
false,
false
] | C6H12F2O2 | C3FH6O | A6B3CD | [
"C",
"F",
"H",
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] | [
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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)(COCC)COC"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1043863930377914287537302 | 1043863930377914287537302682912402840746231239750091090736251422565081515307348384837927313394571283956582971194320503532834955805999726398239140925143961 | 2025-04-16T16:31:33 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -709.276857 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1261109476605961253186331 | 12611094766059612531863312629741323990860219566397608023488220197383303830968502978046565313504438831781493850075725233528957126898198358675079585138771502 | 4050684226014973210495129629514157037706093708348731071218686214953856875704175240647887849790936307831798969875668982768189344998107346088420207060240843 | [
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[
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1.278309
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[
0.6786... | [
false,
false,
false
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PO_1042647128496844669927622 | 10426471284968446699276226719599312752959988378035894464449568626576421915371698059660010220269162982244122934030535906511124966596440625217844879620618649 | 2025-04-17T17:56:16 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -709.296625 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8185584221175028739324242 | 8185584221175028739324242524288271967136147952217527277779905493783721401435546851773656172471594459595520197368763916562709556455235490680335277123841145 | 4306539851225617176082148724897431342926608890460409009707821664248149158605043698345718536599793250581272138164293889773722844244886630364299064110401528 | [
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PO_1104610263192286488921135 | 11046102631922864889211356278369792182070366901930759689426876839498815996875933832609546218254792689812339080659780041974114781967678609539179665305201865 | 2025-04-16T16:29:45 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -458.639344 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2243082707379194542883265 | 2243082707379194542883265550194071447834819607164930986612799587854399616644689554294435961852324432740342573194277303555930164965900481743230985540013355 | 13299208195991239563336447399651900008755427311534708485311499141748988864530557996577739574453701282355628482774615147469950558850522981647923272334928113 | [
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PO_1107040325694812690325473 | 11070403256948126903254737005390670568585939033636601836254495602545952864382791448030598068475569085416562192362046092783838622678502448332616115604707066 | 2025-04-16T17:18:25 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -213.834094 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1311888100358868487094588 | 1311888100358868487094588134679434335592126521131613881789089676347846317293328114496697686985369095468949914499889249593891342589041894505840459597202080 | 4165773143130412282855936193774856699645909736696667318116545602289983277359875357102877526347616056064854397033624340259165917086692315463924144757685700 | [
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PO_1109439096761904630434026 | 11094390967619046304340260798061130768431583288621928415637891770575732817390183766196534354275411186648553790334974457040537349259812936234755751159536754 | 2025-04-16T18:26:42 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -669.974667 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5086083952561569333549847 | 5086083952561569333549847020294850444734840195985128451780619589488059692071092642446617491583634210202794746665770365695390627929754712144927388153573938 | 10499834728436445288597976994867976014926290208715117894875527560540226037424151927031222984383358982814392789314537822995998425864109034523264428233415559 | [
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[
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false
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[
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PO_1114148153996295199978036 | 11141481539962951999780366190889802479559460509873805377728434038583778921014460218901783550433714670205217886073401990462722728575802074526998531998256143 | 2025-04-16T20:38:41 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -78.591623 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5195233034982670554482688 | 5195233034982670554482688921708639170367870249490164682649516642584683128854442952110824800956895910188166247117267468498155860829034146584019093892292908 | 6053112395523168487701818272846562434292517849062312140979843027003298939281797405685051612152141018865872842711009165354924356245280340959479993197506751 | [
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[
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[
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1,
1,
1,
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1,
1
] | 21 | 4 | 0 | [
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"esp_FC(F)(COCC(F)(F)C(F)F)C(F)F"
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[
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[
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... | [
false,
false,
false
] | C5H8F4O | C5F4H8O | A8B5C4D | [
"C",
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1,
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1,
1,
1
] | 18 | 4 | 0 | [
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"esp_FC(F)(OCCC)C(F)F"
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[
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[
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false,
false,
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9,
8,
8,
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6,
6,
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1,
1
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0,
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] | [
"esp_FC(F)(OC(F)(F)F)COC(F)(F)F"
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[
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[
2.5... | [
false,
false,
false
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"H",
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8,
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6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(CO[CH2])C",
"esp_FC(F)(COC)C"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1117651059136862298995950 | 11176510591368622989959505954838547735797690120855980584731947902931260263224368166448742414502904853150060510098119298967799750828801186861661532358159743 | 2025-04-16T16:49:48 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -570.731165 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1238565560853740826667550 | 12385655608537408266675509133591231027297095035496445514748602870144559118636403856641851033400709085800676029245152517377346055005918778016839587647060548 | 4161294089247865128904002211958175726886411010840974519067806659669742962177262202723348637934843975666331561180658944511422424566243659784275546209082959 | [
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[
3.072562,
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[
0.8371... | [
false,
false,
false
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"C",
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"H",
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1,
1,
1,
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1,
1,
1,
1
] | 18 | 4 | 0 | [
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0,
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] | [
"esp_FC(F)(F)CCCOC"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1118118410744109631003488 | 11181184107441096310034882415998882125239854995235765528587127079780086878449414265690267440664728052867276866833827446073626404966754342973985717352622160 | 2025-04-16T17:04:26 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -409.052148 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1239579452197912567189039 | 12395794521979125671890393480734496574685320221372545963074019786355913178569915965299138413213192300681624025676313381397834384559412537127240336323335224 | 4527388569419167082115611828019568651941030087661892344002264304316634319604194017531426899017948879557147836561012386708316400473658879330075620579941189 | [
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[
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[
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false,
false
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1,
1,
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1,
1,
1,
1
] | 17 | 4 | 0 | [
0,
0,
0
] | [
"esp_FCC#CCOCC"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
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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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1,
1,
1,
1
] | 5 | 2 | 0 | [
0,
0,
0
] | [
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[
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[
4.831... | [
false,
false,
false
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6,
6,
6,
6,
6,
6,
1,
1,
1
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0,
0
] | [
"esp_FC(F)(OCC(F)(F)C(F)(F)F)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_1119908467812852997136858 | 11199084678128529971368585155914914318712900296939669838406700808479014735966160819088874563029667377354853139084255882069377509727274100774278524237004314 | 2025-04-16T21:21:56 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -1,066.941463 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6694821766214457603775260 | 6694821766214457603775260028238393903069961251992119687145097675019930960990985679236825459098398496535968129310838378612102531326931820147175191194523866 | 9011268100950538986529072515752163733998041566432122325929375149217682562958666740417851618769385301257545706236136386349298920954718820884727395314099944 | [
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[
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[
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] | [
"esp_FC(F)(COC(F)(F)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"} |
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