sGDML -- ColabFit
Collection
Datasets from sGDML (www.sgdml.org) in ColabFit format • 11 items • Updated
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1000771807439639969679863 | 10007718074396399696798638079641382163648606005545399473816376734234635477824613095178919891730794186057731853615091745951508193830601234439435187388872681 | 2025-04-16T21:38:17 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,363.132234 | [
[
-0.06430398311054375,
1.342038915101639,
-1.3540278908729997
],
[
1.4279196265800678,
-0.48295512608407987,
-0.3101241472539143
],
[
1.6232233752032048,
-2.0200312513836725,
0.6810037704950737
],
[
-1.2420985021577762,
2.3216178019871965,
-0.620666152067... | [] | null | null | null | null | null | null | 3.397571 | 1.804622 | null | CO_5152035044283697199566543 | 5152035044283697199566543077928908281210760660377137989291766435998258083424812908387788024124024569404295228697549184660510477898295491559995608249801718 | 2392374347769329023184314560583129847565422276873754227199105644296003759808297627064391469363203163293886844359064917673477296664932891398933790566278946 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.454447595899,
-0.201456252696,
0.201194106581
],
[
0.923825569263,
-0.037103249836,
0.150682105702
],
[
0.062640554276,
-0.936926265495,
0.802544117046
],
[
-1.302408469479,
-0.917239265152,
0.608681113672
],
[
-1.842896478885,
0.1692027537... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_346"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_4902606463494431069524001 | 4902606463494431069524001980978229087562554962546790053236074390996819326385826816725196303958749555232095752348245979412552961108004829281174423596373722 | 2025-04-16T21:22:14 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,362.801525 | [
[
-1.1128979055477295,
3.416454729832358,
-2.353997403361422
],
[
0.0773200963347352,
-1.7349151448334381,
-0.2966707929872843
],
[
0.9039076907347254,
2.401746275722378,
0.47407718674205523
],
[
-3.215285133585556,
0.06249552110633757,
-0.1016306458294212... | [] | null | null | null | null | null | null | 4.401604 | 2.302702 | null | CO_1155938372870118512046927 | 11559383728701185120469275442561247710315994067120238919843906052453862690256986156760958114968729396806811635327715607301846288419800814526121889146107888 | 2893033171942945251661722362500270056176635209525177138512762547217209977397814704451810235866802151528701695829940471469702452553962168750003990615890295 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.529252029437,
-0.22837354586,
0.079773300397
],
[
0.973006002355,
-0.034884542493,
-0.00918770115
],
[
0.168686988358,
-1.064054560403,
-0.622933711831
],
[
-1.17701303506,
-0.808896555963,
-0.811856715119
],
[
-1.930511048173,
0.2386514622... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_422"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_1003675387305060503452825 | 10036753873050605034528254059190631333078146667252430529369052952606085209794696087641932599574103143869088392978896349902918576356866791375343409109592925 | 2025-04-16T20:25:58 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,363.339384 | [
[
0.8196211085013498,
-0.8643102105267061,
-0.6274939885662069
],
[
-2.2962386997580264,
0.14945239095233928,
-1.1926963745586514
],
[
1.7441525304928556,
0.42021687698129273,
0.02130929461519334
],
[
0.4068743607437356,
-1.1830436875171078,
-0.04269751273... | [] | null | null | null | null | null | null | 2.716317 | 1.531785 | null | CO_2136511811343572216778965 | 2136511811343572216778965112534463394144293529056099333455058053136518634245878520783549148244636362639532354461701318764050729051241269116987577523161905 | 6499405009052813010107361857508942898202206853659675490905366899792578193343139794567700392383608696029745873160474953134749127338858363455296910398863280 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.448643039797,
-0.149695963399,
0.215413255253
],
[
0.983221014295,
-0.122033962917,
0.096369253181
],
[
0.113428999159,
-1.198719981654,
-0.304320753792
],
[
-1.277171025041,
-1.060371979247,
-0.427456755935
],
[
-1.892281035745,
0.15856704... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_320"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_4992630593339935601615580 | 49926305933399356016155803271816674617188140875377312917634387113177081479978962422070499991621691301491618697673792648616230918660867890832601617986308 | 2025-04-16T17:13:54 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,362.513379 | [
[
-0.3723104453778115,
-3.6323696150551643,
2.7943047501646165
],
[
0.5271535777473512,
0.48634572812584737,
-1.0062990422212204
],
[
0.4876020707537778,
-2.9841124714715916,
-1.077375516172149
],
[
-1.0945932712219941,
-1.3949702837617917,
-0.815688737023... | [] | null | null | null | null | null | null | 4.597919 | 2.194723 | null | CO_1258271063013104342062123 | 1258271063013104342062123148176718284035654895294486644720455842615170987540835865238737876595877433083598615525172820643282974485843356454922659832187377 | 8932121969083322502892045488720899880938848742361606261354862438262807385124687750947989622221163189265901372452321141106036122932837934725061817665647912 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.461274071948,
-0.25980738684,
0.209153408124
],
[
0.942403045516,
-0.039832383012,
0.126646406688
],
[
0.229679033113,
1.132202637384,
0.637425415577
],
[
-1.149504990888,
1.175830638143,
0.457032412437
],
[
-1.914029004192,
0.09532861934,
... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_157"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_4989639889399012517989823 | 498963988939901251798982385743606825182408546296609536873659987068831272835943985350773541767204669062270039650667483684083279118883751831776353085210467 | 2025-04-16T20:38:42 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,362.795978 | [
[
-0.8021780692075537,
-0.6156322737088741,
-1.2171693449298076
],
[
0.2524575293913642,
-0.7200734705860883,
1.2128120581039952
],
[
-2.9942401835270367,
4.480259657433185,
0.8178128241443097
],
[
3.367839754044391,
-2.187849417771198,
-0.5315095533652517... | [] | null | null | null | null | null | null | 5.450415 | 2.33584 | null | CO_9773715552873139995185255 | 9773715552873139995185255581419110120822147996922366768362417135872257338266671616133450570672792081089082095839705444240321784338581429750934647335909350 | 11851613308534338003047530534041326771698880336862969186841290254811549941574373934096539870470466367459053334998025924563066738608411799300518302253982605 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.519864588035,
-0.354150426922,
0.256880367872
],
[
0.961946560923,
-0.149543423362,
-0.057091637591
],
[
0.063930545296,
-1.249522442504,
-0.125132638776
],
[
-1.407513480311,
-1.035021438771,
-0.006651636713
],
[
-1.861226488206,
0.2310855... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_359"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_4986358124820030684716871 | 4986358124820030684716871313396530773363803571641336909373183025020760001618500483363783124888619439328637063841301837104840565407366250194112546232383913 | 2025-04-16T21:14:40 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,362.474948 | [
[
1.0741909762484856,
0.6275523301264463,
0.7822702450643149
],
[
0.15677763601236938,
0.07356995465554626,
2.036361775065933
],
[
2.204515492860821,
1.8143437290967148,
0.344561566508624
],
[
1.3415968902775686,
-2.5304750714841404,
-0.4985364145581847
... | [] | null | null | null | null | null | null | 3.927132 | 2.042987 | null | CO_1124262661217437883436181 | 11242626612174378834361811872136021267156404868983122092852885241118198986932012136158222534831766592305362259138088488706439183043667403820685770291492358 | 11822702857768844899508681693125485688322392511128921292448635443703731533218004779635500538132017692047269195689969965551441560357454129605231926126571598 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.418516822901,
-0.30783386835,
0.187131021659
],
[
0.934089797068,
-0.05153986389,
0.001490018429
],
[
0.25034778517,
1.196825157835,
-0.173235984612
],
[
-1.127191238803,
1.34770516046,
-0.263292986179
],
[
-1.789832250334,
0.140618139454,
... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_245"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_1007236798486941490695716 | 10072367984869414906957160993561737881431750666550579993805753615678105405398709645781186102951170049215211861607375556145753288297670537906407514463389360 | 2025-04-16T21:51:00 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,362.908985 | [
[
-1.04735149363944,
0.4445036446188124,
1.1916848763800394
],
[
1.5348515679222852,
-0.675475896642454,
0.03616261981001213
],
[
-2.019165014194576,
0.6020983228554663,
0.5870756071763037
],
[
-1.2964545922096236,
-0.166627147517652,
-0.6283489048445486
... | [] | null | null | null | null | null | null | 3.57559 | 1.816337 | null | CO_1105633532174254892539986 | 11056335321742548925399861760496871619339458602380456540698309937817805510065865402097474712629664139422357990166004919428998138252028247871739314796221146 | 10121804757562821025106574098528545889961931345045498153452879486398479956648341435174918919477436666467575189582372736124835067962262900370402415637045843 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.479448405586,
-0.174097552754,
0.228932976313
],
[
0.955516379066,
-0.11293455169,
0.003464972389
],
[
0.338751368333,
0.507539459107,
-1.065700046217
],
[
-1.032835655537,
0.857121465191,
-1.032861045645
],
[
-1.89445267053,
0.171019453251... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_208"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_4979509644981480903877830 | 497950964498148090387783028769198623879742299712329442944099126702363517244268570039766622685590622736305888768658349251213803809237620511997307197454960 | 2025-04-16T18:40:35 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,363.007487 | [
[
-4.1340774847441955,
-0.11783118510218567,
-2.0414359942408957
],
[
0.0590895744986554,
0.6640068929903042,
-1.038646216275479
],
[
1.485109968087466,
0.8034106254047926,
0.5226146596869817
],
[
0.0202777593021752,
-1.833536971003427,
0.05725534270495033... | [] | null | null | null | null | null | null | 4.612152 | 1.691859 | null | CO_3281158212731213383119558 | 3281158212731213383119558413525225648564341982453439239857499821335331968401235698106122687480308116560696750119903138499016673804335589176327550295291771 | 7540706712231961550478356394176112634876306315357830676668644128463207860702462987264779472195330271375416808034009280281356150713172387728549429712574830 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.58978961089,
-0.22836110559,
0.309380506726
],
[
0.975090582791,
-0.074863102918,
0.056092502318
],
[
0.300009571043,
0.503443907145,
-1.103960517869
],
[
-1.090082453148,
0.831788912859,
-1.111927518008
],
[
-1.885945466998,
0.13536790074,... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_90"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_4448617039262128121659985 | 4448617039262128121659985861461965467086791300266795258538657809645383648594504204252227036253018974773829231947403318859716118218628256498159956480367604 | 2025-04-16T20:04:52 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,363.01808 | [
[
1.1333186098995747,
-2.71711364887243,
-0.8595670045591485
],
[
-1.3756520926157338,
1.6279621567945535,
2.509849133177988
],
[
-0.4395815163694928,
0.3934139482255015,
-0.49705679391260676
],
[
2.598908606138566,
-1.74636661418806,
-2.83841580464739
]... | [] | null | null | null | null | null | null | 4.226195 | 2.076475 | null | CO_5367277216150844196713502 | 536727721615084419671350229619939633418930954907773170702488736328101401085621159871997853369574362707814434435738657394268337975839818078310186770729688 | 9913161215907474496438506577941051896405156267231128709467462394338028336813666411941366177233467744364154089020673338945417349131814444944930764991345315 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.438860671342,
-0.140709332277,
0.285978757129
],
[
0.969321645768,
-0.175192332877,
0.048317752993
],
[
0.150359631516,
0.356953676384,
1.166663772455
],
[
-1.264578393107,
0.575574680188,
1.048736770402
],
[
-1.887927403954,
0.142620672654... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_41"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_4449197007285735185864731 | 4449197007285735185864731334851002751630211287122168111717423245585315974056831082680236534340480891362945409309955143248167379408328751337834594986145908 | 2025-04-16T17:42:29 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,363.044184 | [
[
1.2900720425216472,
-2.373391699811269,
0.7165478802084247
],
[
1.2234518334067586,
2.897217690221067,
-0.8743045732047471
],
[
-1.9337143471199836,
0.44144740538741545,
0.6505599274451792
],
[
-1.3363797455288389,
-2.1351486037265395,
0.0122009982946953... | [] | null | null | null | null | null | null | 3.264217 | 1.556785 | null | CO_5976769060446790866021805 | 5976769060446790866021805522899744185193012134390969848028393364386141674019032820897775922542108040860537489522024594165292434711104565116672726713247804 | 1723439499055619606697741530390481454416041437932913443168131765445114554315621402819871667335124350972826869947039318528322251722329305726125537131049170 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.420252109851,
-0.189247135601,
0.205346852189
],
[
0.921195083764,
-0.150751134931,
0.101844850388
],
[
0.35955007399,
1.110462887017,
0.424242855998
],
[
-1.044782950449,
1.289578890134,
0.331874854391
],
[
-1.868930964791,
0.126235869889,... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_315"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_4464180837551851813451149 | 4464180837551851813451149738454649035671760150547948714850412051632498591404072211248587810657339673680933936592780156111766450706200101834459646529929166 | 2025-04-16T20:22:20 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,362.806924 | [
[
0.07065288815587797,
-0.7873478146130832,
0.003124821738940678
],
[
-0.6702682801454328,
-0.2725516788278596,
0.4525952054827754
],
[
0.5414900256458991,
-1.6855508008974138,
-1.5861361456570824
],
[
-1.3315713492056478,
-0.7404013561519757,
-0.884067262... | [] | null | null | null | null | null | null | 3.939937 | 1.741644 | null | CO_5576128563216065334225155 | 5576128563216065334225155028066007602338385783757836037720752894106083001484775376045244225924483936996069492239484348616053398838772214307464523799982070 | 12011564661248224095889694731744320672129242493504084190540428918463473549445056936724969961686386785765096910321989873024375320634699667253181666793133895 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.468807876155,
-0.234388419075,
0.115778831628
],
[
0.95034384973,
-0.093267416619,
0.137826832011
],
[
0.20615983678,
0.581728595128,
1.144240849525
],
[
-1.162320187035,
0.778155598546,
0.93418384587
],
[
-1.90907320003,
0.156408587726,
... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_420"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_1014469259962774265066083 | 10144692599627742650660834259947108324720194830751265852430984739158395623315346522937319379113478330019529151118698589559565699193619724615872201109582958 | 2025-04-16T21:51:00 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,363.133481 | [
[
-0.028158306537040812,
0.4492420104838305,
-0.5687945263409152
],
[
1.5440178556987236,
1.4771747502224686,
1.9891092336664098
],
[
-1.5448250520954985,
-2.5839896291267475,
-0.7527630337434101
],
[
1.5107966168274254,
-1.7003294233637416,
-0.14981971150... | [] | null | null | null | null | null | null | 3.103247 | 1.433842 | null | CO_1078857865275928282929284 | 10788578652759282829292844621089744557140772872157758080930277124566244274389878839821522982621013144346833864458411657911143169486872267082141492614386324 | 6293067977250168451172251058912878414577940933520005593619322385129166445964074656746497852292986932724957707121787156658260583418824919189205853326300764 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.473372032747,
-0.141218735773,
0.156666220933
],
[
0.970690006598,
-0.090316734888,
0.005182218297
],
[
0.164675992571,
-1.180103753852,
0.005321218299
],
[
-1.255705032147,
-1.052739751636,
-0.185052785014
],
[
-1.925838043809,
0.155492269... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_360"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_1051589790734488320599913 | 10515897907344883205999139727841076070552229709247985849940241776071068205322730280533401800244943768569478847434165714739562568757984825475683594659734302 | 2025-04-16T16:31:02 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,362.893738 | [
[
0.37769651663158194,
-2.474907164479271,
-2.525492964617388
],
[
0.7593901029049936,
-1.4551461847077145,
1.232830597562528
],
[
0.1965024199403377,
1.4942830563035086,
0.5518914566807758
],
[
0.46046830535858824,
-2.7485979756798846,
-1.444724418489921
... | [] | null | null | null | null | null | null | 6.118707 | 2.169293 | null | CO_1215239054426247469698371 | 12152390544262474696983715624269991925788357073802329531754755999789194361610264620820070870101031234824676914337453058548703227412543655801316790345995835 | 12517869052313850115713650145682613749605192250424811620044157432459318451650742008322010462103763181044399949056137292848238622251655311457384519297199117 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.43132349853,
-0.136511563767,
0.169177096269
],
[
0.943444472638,
-0.075580562707,
-0.008932906831
],
[
0.162040459039,
-1.03192957935,
-0.692772918731
],
[
-1.208243564807,
-0.806895575433,
-0.783462920309
],
[
-1.83646857574,
0.1902384419... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_358"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_1015896034981377978685789 | 10158960349813779786857892358648724347021700585742298992493655970113659504761381980941751214101549050163407581078831353513291639356322496184481915013009336 | 2025-04-16T15:44:43 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,363.068315 | [
[
-2.3686020971434494,
0.06438558735824051,
3.454190693188716
],
[
2.123286823349905,
-0.5964071719563068,
-0.7867567801711929
],
[
-1.12891724205637,
0.832752071898903,
-1.8036467171715906
],
[
-1.0548391636869872,
2.142254945504637,
-0.6517997881951507
... | [] | null | null | null | null | null | null | 4.188777 | 1.583656 | null | CO_3044128555613326804028288 | 3044128555613326804028288421470724851050599826252700904144138573748052789993227289276046448107719878855626865239132822965906585267719069552758943045858078 | 2451571245319125781946627889640759905801027097495847562001328542295368796036919209209849683873392402056829724938012103841789397262061832837367527243939520 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.498492181996,
-0.22124076457,
0.134030107916
],
[
0.940992154892,
-0.031975761277,
0.113967107567
],
[
0.411485145677,
0.863555254307,
-0.786386908101
],
[
-0.986308878648,
0.905487255037,
-0.910962910269
],
[
-1.888483894347,
0.22357924317... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_57"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_1052128558907878084070934 | 10521285589078780840709341436441428008821014626470701762670332370461026838975011224445943329631709825264933503751578870731416355823272776389826483566694687 | 2025-04-16T20:08:38 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,362.797044 | [
[
-0.5266429473426081,
1.7998160533150005,
-0.7846608371565386
],
[
0.5102002995004777,
-1.8981089053919613,
-1.4458178608457053
],
[
3.6536662491341962,
0.291375295803042,
2.28319331883657
],
[
-3.760030062297103,
-0.4690296108442891,
-0.07112707657838539... | [] | null | null | null | null | null | null | 4.318234 | 2.029096 | null | CO_4151527182750811939430846 | 4151527182750811939430846254938928975500871273649044131603744725494244024198400019428392384610031140010939815139399032736015474828067197539377696687048337 | 13349616398791534518499121822258540099442895168009919812534109372149371226871416678843197867866848842082357651718480156802949339592068315430132747530110213 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.416737713217,
-0.237468530881,
0.168290847787
],
[
0.912858687046,
-0.105278528581,
0.039956845554
],
[
0.324157676801,
1.059801491694,
0.506445853672
],
[
-0.990056346069,
1.220873494497,
0.512227853773
],
[
-1.782005359851,
0.244036477498... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_432"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_4563915579788486236307833 | 4563915579788486236307833055912557316432835033557275025275416801743545905884848982215442291225779313349936216245127231121888289650058486670866015496547482 | 2025-04-16T22:03:29 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,362.666074 | [
[
0.7985828778184937,
-0.1740605776665488,
0.10318064436524499
],
[
1.1182406161365896,
2.3693778648369848,
-2.0269482615352317
],
[
-3.2110923564939022,
-3.883845020132087,
2.7240993544302805
],
[
3.3090585866973905,
4.222612484590358,
-3.4810766511211777... | [] | null | null | null | null | null | null | 6.395172 | 2.374215 | null | CO_1174459707771104933833168 | 11744597077711049338331687150632692270268447904109195357157387603212178191049895183801120951405838582780020098211514647666047137263635248310879381225455960 | 1931165875196447598954127440106219123711723120715978690018038089735834766463292554685129602922519186335286474001542116615658406830384856128668457803511156 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.432062434617,
-0.197202858136,
0.055804718903
],
[
0.925769408404,
-0.085456856192,
0.065859719078
],
[
0.14174939476,
-0.802165868664,
0.8888277334
],
[
-1.332905630902,
-0.795959868556,
0.908903733749
],
[
-1.850697639913,
0.149580147898,... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_484"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_4571203649210684283058031 | 457120364921068428305803186184625600319284446788024300566466674655253674135890600379564903152733611034773312022549276914988472758260724448466831274441190 | 2025-04-16T21:14:40 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,362.782597 | [
[
1.1525194138627006,
-0.965013010994959,
-1.520931192786274
],
[
-1.8583608320549245,
0.08456749929027328,
4.550634017082731
],
[
-0.2485896918947741,
0.19460231274188491,
-1.8279977538864207
],
[
1.0333428589863118,
-0.9488955266440031,
-0.22962439580536... | [] | null | null | null | null | null | null | 4.91619 | 1.642486 | null | CO_5448883905480502881863884 | 5448883905480502881863884005881629675892990386186086994717820795638423722949556386163043688951232593597741164486681446883317656976137729554004704029815501 | 11305261922626679131982173583483787310711013356659719449413229071586411258641500128789999345024232721715275819997210506519734321522944806546947128694347305 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.429145053093,
-0.219712293155,
0.288132632891
],
[
1.007387028351,
0.033967711259,
-0.057630373126
],
[
0.240236015,
-0.422704296688,
-1.084986391004
],
[
-1.16995900954,
-0.400716296305,
-1.204715393088
],
[
-1.876837021841,
0.077865712024... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_437"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_1055535441977166587644177 | 1055535441977166587644177366001741852967155130161438644073720194395804556353322158571562746991188870264969656197350626671489507858755662061457099148006061 | 2025-04-16T17:26:50 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,362.678955 | [
[
-2.7947388329718317,
1.567784113650536,
5.248771727425124
],
[
1.4997855875523576,
-2.6166305980411475,
-0.01301541491706574
],
[
0.11185662767007737,
1.1434931126445744,
-0.3310447501053079
],
[
2.6486789358986087,
0.5799624453284955,
-0.780249044141136... | [] | null | null | null | null | null | null | 6.149644 | 2.101363 | null | CO_5997371900602672275368583 | 5997371900602672275368583540476962233391637699709025263574411981704133752153643848721986701534041214486907032150012652283607303459049972764071334989486888 | 2233681889192777976371534527653465527163234649409825830133293175076651191988415401562637154269421558489392731212262517028798541315110415266718604308062 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.556210602786,
-0.318978102363,
-0.056268040131
],
[
0.926610574428,
-0.108014098691,
0.148199963427
],
[
0.006503558416,
-1.07330411549,
0.805561974867
],
[
-1.384902465798,
-0.781477110411,
0.674596972588
],
[
-1.841622473746,
0.2221949070... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_155"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_4593290413774166396965025 | 4593290413774166396965025697499262892256837854165754926324522789107556258879432953097419562837114628815621247133098203978482187021137459595253933700865706 | 2025-04-16T21:51:46 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,363.300437 | [
[
1.148003075753108,
-0.17131125832470936,
-0.07624777852797462
],
[
-2.1213142823430218,
1.0352733472474624,
-1.1083197071581796
],
[
0.5932979574256516,
0.8858239960303872,
0.09413080378839606
],
[
0.769941618742026,
-0.2020736567702586,
0.24736521281261... | [] | null | null | null | null | null | null | 2.681689 | 1.39946 | null | CO_5624110009775829506780567 | 5624110009775829506780567094330204591039601802779497921565656102875616205270774223197750984606402613882325466992590680403791974451824738890013409226217661 | 11861375533538257314786727229773153687318108696628777766493796460671268158674494420798142364452278735053795891833665313554229880603643152258861412471825257 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.448498636182,
-0.313171826072,
0.128563250107
],
[
0.985524610723,
-0.08613882212,
0.076207249196
],
[
0.158523596331,
-0.146686823174,
1.241123269468
],
[
-1.249760428176,
-0.067888821803,
1.101987267047
],
[
-1.879088439128,
0.09405318101... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_372"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_4632783728413901338583278 | 4632783728413901338583278050848757673717809218261970731964216108757516018204240546804065848562808466003408845632236010873434304992380438371879402943767339 | 2025-04-16T18:45:21 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,362.910616 | [
[
-2.45690456343472,
-1.575584701146152,
2.5611581941603956
],
[
2.0633551152575538,
-1.1768984310648833,
-4.916731657266624
],
[
-4.2417575103133345,
-0.07414782429398786,
1.3540415550618485
],
[
0.5696830138289087,
-0.0038603224599175986,
-3.154709228855... | [] | null | null | null | null | null | null | 5.460474 | 2.583435 | null | CO_8807429809170287332255452 | 8807429809170287332255452884735494656424792788168751064489912510093792362019950053660934629525687965284828188731937890861026451533207529630054502144064201 | 2172006070481740165222399484893120937609636345149270150362836924096900953722876917651603628825267181475217499854950324517367195817323076488752619953670291 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.465202305553,
-0.232146300862,
0.14597954741
],
[
0.939223278997,
-0.079228298201,
0.100295546615
],
[
0.230222266659,
0.257345707656,
1.185738565504
],
[
-1.200744758244,
0.333579708983,
1.170354565236
],
[
-1.881860770096,
0.20180170669,
... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_367"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_1060017808189631030822462 | 10600178081896310308224627389651024632010579695266220376518603390948977408007161160439201692090129324892718645952078480802447888826280400021844594451713979 | 2025-04-16T21:28:46 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,362.934666 | [
[
-0.30995349468824496,
-2.043242520831079,
0.01756789819361467
],
[
0.23934542347268686,
-2.201487593830518,
-1.229489821166552
],
[
-0.9590637306986628,
2.6105554492313847,
0.42876272397468834
],
[
0.46637261922783096,
-2.4578425307807983,
-0.32394589165... | [] | null | null | null | null | null | null | 2.814008 | 1.853303 | null | CO_3666572153427688054149386 | 3666572153427688054149386242060703922625287332146630868423821945900618968355811604816149947912585270535955063700894201618439771383503827935200768790513486 | 7678652074784951969192673599494398641372598169789240368569119431649212701999935619713565304457446310486414026206242425655320030364666392128627441385561070 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.472111926493,
-0.019830562844,
0.123000818504
],
[
0.964793900262,
-0.130953564777,
0.086254817864
],
[
0.247961887788,
0.823026451824,
0.712125828756
],
[
-1.12415513609,
1.104601456724,
0.555522826031
],
[
-1.886077149349,
0.15392544018,
... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_142"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_1060119840360196797363908 | 10601198403601967973639086863117900080925986111575388223117194938138023220414484912664507654502567406891809641393397488015623277291023630204671916244057441 | 2025-04-17T18:06:06 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,363.072543 | [
[
0.7999391194265695,
-0.12007247189189893,
1.3248687233550782
],
[
-0.7299446834671031,
-1.4243581318893948,
-0.550969591406374
],
[
-1.8609054143613073,
-0.340493054326611,
-2.8114808675269924
],
[
0.6864197148956852,
0.595810928705331,
2.9721033000349
... | [] | null | null | null | null | null | null | 3.488426 | 1.802036 | null | CO_2715088197607376473703708 | 2715088197607376473703708312481749634371923960620109285110936126299277448077575793326950144789003450998445379756357476181232436566610109703389397773982403 | 9076525188929205214405392491483497531768544851905785444793137545095961288378444522739698810088734476688567475997185696956470957931662293656043033117912769 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.415853385427,
-0.173969268368,
0.210197822454
],
[
0.9489423599,
-0.078459266705,
0.054600819746
],
[
0.213893347108,
0.472618742884,
1.110618838123
],
[
-1.193325677381,
0.606191745209,
0.98059883586
],
[
-1.846185688742,
0.153234737327,
... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_497"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_1061109479282621251300425 | 10611094792826212513004250812278815940643186580530142651844646564990659991773737468872003535346746811988134733093885629306804276957945619177403862063854018 | 2025-04-16T21:21:56 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,363.07873 | [
[
-1.1625528060980848,
-1.0913757443665975,
1.2886254216547648
],
[
2.208966570367794,
-3.3085074879831553,
-2.473220230220136
],
[
-0.5701312564077751,
0.7393794726265857,
0.2808975870073299
],
[
0.3188872305643471,
-1.7514640916825874,
-0.575278532312574... | [] | null | null | null | null | null | null | 6.701186 | 1.999273 | null | CO_1070007473034981542172318 | 10700074730349815421723187697657942551352875445068627880222593407680591261243457847803040775423096539592216895371342397392205803642735131953223828060173085 | 12559133128569961872979613680951417412046819548102272398574499834459082707200382227662402076186752238712181349980933327314616329795345694951436590260578411 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.46924676905,
-0.128629767233,
0.102304625979
],
[
0.916391742027,
-0.11177976694,
0.222039628063
],
[
0.146104728622,
-1.127331784613,
-0.430648383295
],
[
-1.278112296163,
-1.019874782743,
-0.604879386327
],
[
-1.857928306253,
0.1912732383... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_190"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_4670566435479334252400336 | 4670566435479334252400336722756358062682384560362489179321670176387961531035296344120568408087892365845084566513065356290900708858511884500716996350264850 | 2025-04-16T16:56:18 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,363.292242 | [
[
-0.49842396218521234,
-2.393400712816706,
-1.23572085495698
],
[
0.9573374149793588,
-0.038049442574554705,
-0.9433179631174693
],
[
-0.42094750486577237,
1.0116416294796202,
1.586404158291941
],
[
1.4882850250833652,
-0.23897249929809658,
1.673304547171... | [] | null | null | null | null | null | null | 3.591137 | 1.579313 | null | CO_8993093296863363414680981 | 8993093296863363414680981829284261253593407020558045927141153217778432821761571387057576467859671091325034457594679200659168727942793168871447451544792011 | 3248615770889931600140362272970574557214265482479150127654569686039302069034334639420683007411144071985855620056436880415689430484156389940627708310937048 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.474030742667,
-0.168362521808,
0.196631329998
],
[
0.939117715956,
-0.090697520457,
0.046423327384
],
[
0.265180704227,
-0.425684526287,
-1.175164693874
],
[
-1.149033320383,
-0.286348523862,
-1.237738694963
],
[
-1.844419332484,
0.21384048... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_88"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_1020477676640124865038520 | 10204776766401248650385208411669047329562318050859813611524808431671167292565494320302652353086351587081803359885077790222346287931965087904649316298301308 | 2025-04-16T18:44:42 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,362.757632 | [
[
-0.8915179433955268,
0.3833575367774031,
-0.3290581776418077
],
[
1.2345078761285775,
-0.12364266995926096,
2.7840669655509367
],
[
-0.36267175803531365,
1.3614168426236615,
-1.2346815534757032
],
[
1.4496340020308993,
-1.8798422211740264,
-0.70883136048... | [] | null | null | null | null | null | null | 6.896506 | 2.016814 | null | CO_8340658473864600410849757 | 8340658473864600410849757739260017964530730744190484480247726776864114106563402696436568026149333477280390336729712439041293937482787522987765426572705572 | 5613732706509858734627482819629486089912684450652993985279040949336626205162029644797352914819052214911547760129066299768416434351408257240626440927188002 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.487439552564,
-0.022450231583,
0.177486328207
],
[
0.939527525627,
-0.180750234338,
0.046019325919
],
[
0.247799513589,
-0.517632240201,
-1.100179694027
],
[
-1.123064510267,
-0.174934234237,
-1.22730969624
],
[
-1.857235523043,
0.184090772... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_436"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_4686377797395189343277776 | 4686377797395189343277776818606211286686529790917971599066555485452827420451948950870973039918720157110546189573533243022540550602145770447767933639479380 | 2025-04-16T17:39:46 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,363.384856 | [
[
0.8851361935567555,
-0.6012712249877566,
0.01722118682171599
],
[
0.6138241135558641,
0.47750050557058793,
1.8026756877135623
],
[
-0.6530581201942347,
-0.34426464470830875,
-0.18395585354670435
],
[
2.223696712877426,
0.0835343090885257,
1.8038502116016... | [] | null | null | null | null | null | null | 3.242764 | 1.457354 | null | CO_8931063935869848636011627 | 8931063935869848636011627676528002741919354431604450115922745680499575322944617156328009311620190888868064424469575527985854013361558715910762869120182716 | 12420468634536828915670994521628030192099556764858055303204375982403458997709367617615709927202571291061219074871051338052950806706215529644645845952572954 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.386653422573,
-0.232462362629,
0.235626313328
],
[
0.934234397298,
-0.036042359211,
0.034184309823
],
[
0.204742384603,
0.541626650842,
1.096682328313
],
[
-1.208132639984,
0.616272652141,
1.005002326718
],
[
-1.845525651077,
0.075537642731... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_11"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_1063907454671296334869448 | 10639074546712963348694483511734892270724651495669463764710512583359944707209206164923556850846844873075048242562377409474710895376895310099480191770710623 | 2025-04-16T19:57:28 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,362.970592 | [
[
2.397001914302878,
0.08101615263805421,
-0.7861245872833063
],
[
-1.3395006160179241,
-0.6729184819081583,
-2.307767148263841
],
[
0.8742540055209528,
-0.7713824670770097,
-0.5272973311252096
],
[
0.6878804645474007,
1.5170774660374784,
1.953198269074216... | [] | null | null | null | null | null | null | 3.858793 | 1.937123 | null | CO_1248874873301875167884967 | 12488748733018751678849671575618513638726390715411567729988823877507426674671387265310375468082253270319836704925019956551793713468557748178855722370017696 | 10968204385644787247267022658332806481557879119537793149649841439325500322392336410602636039645444034079841596113176989210679026546354059106344723335899401 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.479263887006,
-0.208951766282,
0.266389662833
],
[
0.995993861193,
-0.053964763586,
0.144052660704
],
[
0.239922848036,
-0.704806774911,
-0.926035357918
],
[
-1.176619176615,
-0.736573775464,
-1.016436359491
],
[
-1.922105189589,
0.07707023... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_283"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_1064927124275625600689944 | 10649271242756256006899449104018677155209660563399657199478664438417580568660301244117033422321886694423791163748863612441667247610052372822048137324380400 | 2025-04-16T15:18:29 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,362.728495 | [
[
0.7092211182355277,
-1.133149301943842,
-2.4160179152812367
],
[
0.21677078480431977,
0.22042473959502545,
-4.109556615354013
],
[
-1.85311602090032,
-1.0919246176347164,
4.975206171066437
],
[
-0.38033318282881096,
-0.09750422096873732,
-1.4720773465206... | [] | null | null | null | null | null | null | 5.420241 | 2.289468 | null | CO_8992260083582994459358275 | 8992260083582994459358275838657564814912700404147462886637800235638675682603855825065591288184293839593588600766423323873366044013745284326731115531500135 | 7247384111698323022516725418722159178966757300975998740599283847058072892378702205379839590621643894166674987550689399459416930278302936823508175773287350 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.420184747404,
-0.151213723189,
0.070288160115
],
[
0.953880721887,
-0.052510721471,
0.104332160708
],
[
0.140836707738,
-0.28860272558,
1.142019178766
],
[
-1.280894317003,
-0.217082724335,
1.141460178757
],
[
-1.805994326141,
0.19493428283... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_256"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_1066097753211600768866730 | 10660977532116007688667309813502624563337899795899179590989184819267454888229006829201865053278957326564504962315109537947756291749683098141291798583743934 | 2025-04-16T21:30:02 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,363.187099 | [
[
-1.5419167469891801,
0.7237441498559692,
0.3808526907116995
],
[
1.7342758103945393,
-0.8820963157506293,
-0.8401438881014834
],
[
-1.4092376543407907,
0.03942118275737446,
-0.3331087018244556
],
[
0.11541843870327616,
2.1639984771414644,
1.5183290088508... | [] | null | null | null | null | null | null | 3.714553 | 1.631228 | null | CO_2534681457682544610894729 | 2534681457682544610894729530938050971111015073460996243700035191752008658695800148045819404263368627944435849491820270799483491279912644305470425107477416 | 4899501136964272813221347105391456796024485651689669551705767083576644920634254648148794619029333408670613073371197447524918700052989056517281911737538776 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.493810120711,
-0.124158790325,
0.069813018245
],
[
0.952332093885,
-0.096451789842,
0.022822017427
],
[
0.202386080834,
-0.809665802254,
-0.928074999121
],
[
-1.199885943569,
-0.623019799006,
-0.974506999929
],
[
-1.889771955574,
0.32763021... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_75"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_4734871078231148445976496 | 4734871078231148445976496747370459043818998522810355497699671296137765308973543758204842725732693714595835178559917736525969350812156351246622380677604661 | 2025-04-16T18:34:37 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,362.724556 | [
[
2.451273401790251,
3.55394446639814,
-1.2582989477508066
],
[
-4.7891989758226385,
0.40833396013371476,
0.4269895571338744
],
[
1.054204184096765,
0.1712354673593305,
0.843157742519931
],
[
-0.07832467788621765,
-0.06469982110165404,
1.5973361994145567
... | [] | null | null | null | null | null | null | 4.825503 | 2.119275 | null | CO_8830274669875102681176378 | 8830274669875102681176378181110184892140304463612271621963446341608728418202254345768337271255236782859921952126782061709645152171220425879679768062549032 | 3589474366463157886305696937027619798175190164232986053229499822081100350182775392850507240696524413985529295526801100706008041595319839996209051124652329 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.421799148832,
-0.28276599293,
0.108336506657
],
[
1.011503124289,
-0.042691988752,
0.134103507106
],
[
0.139405109112,
0.534053021284,
1.160996524976
],
[
-1.279479915579,
0.588235022227,
0.986456521939
],
[
-1.854414925585,
0.140269014432,... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_391"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_1023579531544087294911835 | 10235795315440872949118354211308939979293635182267221924441979653671976712669029452392258725495058133670171187242109584354923120523993471315702830272817134 | 2025-04-17T17:35:57 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,363.164936 | [
[
1.715477427029837,
2.5865492239832575,
1.9330431806873862
],
[
-1.8200181865548597,
-0.938769314646275,
0.20139712556693098
],
[
-0.45467476029924814,
-0.771310177616537,
-1.1655092621257264
],
[
-0.5995820536174746,
0.09282301849867891,
1.22060772980303... | [] | null | null | null | null | null | null | 4.802466 | 1.934491 | null | CO_3796850563945266246827316 | 3796850563945266246827316569405681335059129803661953140548553383222850661661576171985261182095770875894690482321109695300726030987852313145912688030621655 | 10728017382851935461128426037227269456256966840444102897385239695748219200729833868761420256919938117000181484887573509179593834191491745363600438525619865 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.411992966541,
-0.293593421392,
0.158081348301
],
[
0.96211894131,
-0.067528417457,
0.092409347158
],
[
0.356583930772,
1.213468604835,
0.075349346861
],
[
-1.050301093711,
1.350811607225,
-0.130347656719
],
[
-1.877558108107,
0.192434587066... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_302"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_1068584961458084469247448 | 10685849614580844692474487199760470542636536657085303948124516063259888988267110071736475610612425027631081411929343087609351793611663915259942122929955455 | 2025-04-16T17:15:37 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,362.610351 | [
[
0.13936012364988004,
-1.4208746336717915,
-0.6814450862206008
],
[
1.0993757791529537,
0.22093821667153737,
1.0971986566611238
],
[
-1.5939097746120916,
-0.6809934455802071,
0.9036618407827195
],
[
1.3569957970514728,
0.9852733943763716,
-0.3886058356136... | [] | null | null | null | null | null | null | 3.603055 | 1.94645 | null | CO_9153087069066967410408804 | 9153087069066967410408804981489949313894470481335236762426056595230177917096807270806004867871759046693895548121183302405243883063013471192157479820829244 | 3618409399066915389977478178155408137981486847705873947782555257819838624683912334040256657537736357490214151429811276802732745971974623478827908227028891 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.361464844846,
-0.318035651535,
0.162077042735
],
[
0.904849819497,
0.021650354376,
0.099370041644
],
[
0.334706809575,
0.046467354808,
-1.181500980646
],
[
-1.086353215155,
-0.12753864822,
-1.333661983294
],
[
-1.813087227802,
-0.1021896477... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_275"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_5019263669041011118939618 | 5019263669041011118939618543241033671649092359941303931985094010434082119909781497069136474749589079466917696874614836816355236228278708193732528485494795 | 2025-04-16T18:28:43 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,362.896157 | [
[
-1.9562118211789896,
-3.3256183497789156,
2.4156220324286597
],
[
0.2775742291324915,
1.0865070322714105,
2.4573461967874777
],
[
-0.49443033089280775,
-1.9295502601280898,
-0.07939280009467986
],
[
-0.3403364409770883,
-0.07751888915204384,
2.0057877900... | [] | null | null | null | null | null | null | 5.400562 | 2.301882 | null | CO_2943744206775852817067774 | 2943744206775852817067774360218925283542648811232156504061185581725228712407801139021571764254924888293573332951452061014332305875205268773433631114875948 | 3880806144913776829851142207509668541600347383362636717227151013171747780218967158221079935572660862050713879895448988106630291864029161412101589546152521 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.484985356316,
-0.176495295284,
0.097406264509
],
[
0.969976329952,
-0.070650293442,
0.0336742634
],
[
0.171077316049,
-0.45038130005,
1.140341282659
],
[
-1.26490270894,
-0.511054301106,
0.971087279714
],
[
-1.955154720952,
0.022472708179,
... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_209"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_5014796412985647609382611 | 5014796412985647609382611183116184463166485614498836869109461349300881377416394411879023201964235742888789371071230729997051424884816598911293455129734607 | 2025-04-16T16:07:38 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,362.62675 | [
[
-1.9098815161757083,
-1.3592195237470033,
-0.3712138901620914
],
[
1.4099087428697321,
-1.5233016226664917,
-1.4544015453564725
],
[
3.859003618924831,
2.6031319433275617,
1.95224434020182
],
[
-5.407019643756124,
-1.8337853272352043,
-1.3599420232828894... | [] | null | null | null | null | null | null | 5.869248 | 2.401058 | null | CO_2411125534942827451702865 | 2411125534942827451702865184484443336780092004055307887928069563087798441703328187011925890692294232405023843212223559105945675326680891396244740660091594 | 2380993308985559272167875800574830182185795871819879575210135503928314822282436637911267347750012802835979129019790601050454187517519609749871516325511669 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.485662330681,
-0.176017640325,
0.275107590823
],
[
0.933160303664,
-0.083163638709,
0.073311587311
],
[
0.144142289933,
-1.19799865811,
-0.497013422614
],
[
-1.180261733115,
-1.00724665479,
-0.51687242296
],
[
-1.900517745648,
0.20373736628... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_481"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_5030244436282302174482644 | 5030244436282302174482644006194293037424996560004636412550112116024538864765052091444398329496380965028447933097241270352104379092082842870247734358636875 | 2025-04-16T17:21:11 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,362.770938 | [
[
0.612047681953217,
1.7067150408960279,
-0.5048531466525288
],
[
-2.438051719409918,
-1.0407732729355519,
-0.580327657189098
],
[
0.5280646839838552,
-1.6007927280945902,
1.31961443929333
],
[
0.5761607463415888,
-4.319432226737658,
-3.1436934081930406
... | [] | null | null | null | null | null | null | 5.610118 | 2.345068 | null | CO_5684173572273775746848394 | 5684173572273775746848394031143403649343072043953687455828172480484462272425031622254970354146328313999854101959380749941111513507651531847006431486254073 | 6684495312434530522836299562039631301080544926566829992767260737083978203933564216511509434867025976118417424341542033297257551015866870174765848336288598 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.412034318127,
-0.205230750963,
0.181089278362
],
[
0.971414293058,
-0.056100748367,
0.153126277875
],
[
0.225782280082,
-1.014486765045,
-0.588532735032
],
[
-1.173819744275,
-0.988467764593,
-0.613579735468
],
[
-1.804713755254,
0.09041425... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_92"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_1029103666002334574864429 | 1029103666002334574864429153947102433466202045172384536607355671681731801763446371177997519828235459218786231075122545926319892172800548638277646303828591 | 2025-04-16T20:21:52 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,363.005886 | [
[
-0.04079608636562374,
0.6690426315311324,
-0.5677787665822684
],
[
2.336830030023382,
-1.1154110214837285,
-0.9982966096858177
],
[
-0.04554317534020948,
0.8191684751024153,
2.326520362322963
],
[
2.2006083166072536,
-0.4284949201279294,
2.75542674990123... | [] | null | null | null | null | null | null | 5.448853 | 2.128697 | null | CO_1224950614475278853538646 | 12249506144752788535386468754005431029026104139806316898894480181039197404930740685906823525895887922189833940181880014947033644532300169304080883052988054 | 2887169629029263264385961468371462039546097858495266429125433734391836045252193303524633596066385159381782436770166027615836720171077082177854633232896784 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.409480793278,
-0.275758294854,
0.17517644793
],
[
0.911922767217,
-0.022954290455,
0.049446445742
],
[
0.159045754116,
-0.239696294227,
1.175012465329
],
[
-1.219721269878,
-0.053868290993,
1.111211464219
],
[
-1.780366279634,
0.19766771338... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_453"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_1078811594642378662784185 | 10788115946423786627841859958231002725431976306835546522623862084256537698794638190389253152018748316668439149321020213235488774025161229111519429766601916 | 2025-04-16T20:04:36 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,363.116373 | [
[
3.355307421626196,
-0.5944855816770208,
2.2341910988242537
],
[
-0.8791073691961535,
1.1611751880385586,
-1.5469106030830477
],
[
-0.8343504070711508,
1.2110074653862843,
0.0414511940978031
],
[
1.0819625845372478,
0.9944789111456998,
-1.701339831661099
... | [] | null | null | null | null | null | null | 4.074692 | 1.773413 | null | CO_6634091601807266131350214 | 6634091601807266131350214420866930536884728365260038881668155112628326721690364979305731048815008527558557943002718936108137119716920479573510286457286419 | 5660048524775632798734300541189872489857447373115298881564894246776750222635928223541960013413146527024200268972701736628026198918174635365905983556853498 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.394978877973,
-0.143169836632,
0.144322766198
],
[
0.955853852929,
-0.071467835384,
0.077330765032
],
[
0.369968842733,
0.8585281808,
-0.834699250839
],
[
-1.039528181796,
0.954815182475,
-0.856875251225
],
[
-1.843297195783,
0.167301168771... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_37"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_1080405285842841984128026 | 1080405285842841984128026455927667501201229453305367783622531026355983476903801277016698818358639902670879909737026952603543590625816878493975099585436593 | 2025-04-16T21:12:08 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,362.832795 | [
[
-2.4006371497961596,
-0.7959460467182017,
-1.583157738047122
],
[
2.2490854161745713,
0.07175795430142934,
0.879968495469675
],
[
5.026294869151339,
-1.7407538384377501,
1.6840441644139783
],
[
-4.17257748624851,
1.3752471739595895,
-1.0720497290869628
... | [] | null | null | null | null | null | null | 5.579415 | 2.136669 | null | CO_1209081678173022136323069 | 12090816781730221363230691113404156059474175558445200768291656599168926935917462140253041852554130626368032582707651168269940287665164071591787186539170567 | 7131658573024705880601930883724992567726728397973867215092092877407233518329893675768885933967698320247637898772585836680954597043046968138429604254837037 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.501771918111,
-0.159094846881,
0.164018697091
],
[
0.868548889689,
-0.130011846374,
0.080320695634
],
[
0.359216880825,
0.688883167876,
-0.97147032267
],
[
-0.942763141833,
0.865183170944,
-1.055176324126
],
[
-1.766265156163,
0.20743715949... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_357"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_5146511835455119241074994 | 5146511835455119241074994205204957743214471329177842627608530931650741946362196431364982482365277949437167520813252180846547860196413768964312029380872885 | 2025-04-16T17:16:57 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,363.180097 | [
[
-1.077013529556279,
2.2034934445351406,
1.0173479135871848
],
[
-0.26811105465351626,
0.24817470603299005,
-1.5895049034140245
],
[
2.3815803700753566,
-0.07807134809809022,
0.6554906970462522
],
[
-1.0274900123935786,
0.8136588676163095,
0.3359803680309... | [] | null | null | null | null | null | null | 3.030848 | 1.44346 | null | CO_1759007336666960254596897 | 1759007336666960254596897493900064203550684283037618950904548212342431052944358843877175927322031475377149764591826622850360934391175491044236682122114774 | 4127028667061122880360542654437783837144008622936837370779343359003207287401381572605015397597107808971869508050641792339510561987087680416712342289140669 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.48467652856,
-0.229887416338,
0.131098267938
],
[
0.960487502036,
-0.144226414848,
0.065035266789
],
[
0.332801491113,
1.071696606312,
0.438739273292
],
[
-1.030087532605,
1.220214608896,
0.39727127257
],
[
-1.86361154711,
0.218129591458,
... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_191"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_5175375700839469444883839 | 5175375700839469444883839179712467944428871205243747553756356226236063665368743262195307835474724052584196085232484640881054623165422355449695563595359771 | 2025-04-16T18:34:51 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,363.408009 | [
[
-1.0499931469593486,
2.2450730186678176,
-1.353131928636318
],
[
1.4057386217826413,
-0.5148527903907568,
-1.0158914135935408
],
[
-1.3758581709723503,
0.30210798942972683,
-0.30630799147461796
],
[
1.508584795577544,
-0.6224623158183924,
0.2845178802488... | [] | null | null | null | null | null | null | 2.823793 | 1.191779 | null | CO_1335568410078233111815461 | 13355684100782331118154614032303638871367401653585854261981521268810516552543602298443875611167300600041202372249665988355168581864655706304779750026143335 | 9998006045466502743988953859818700862694146184674660154280460651453815423852103931560573790326292000899277605859411168577097558370088292845125949048403652 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.455648157223,
-0.250375629076,
0.240252368591
],
[
0.925412130593,
-0.134059627051,
0.057053365403
],
[
0.374234121001,
1.07845339405,
0.468055372555
],
[
-1.055128903872,
1.197927396128,
0.483998372832
],
[
-1.864773917963,
0.164312378141,... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_26"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_5197368955031271116586893 | 519736895503127111658689302178520146701293967457349837807921866125355715201819168184190691755233088897699272362350317459504054933011335865986221753418310 | 2025-04-16T18:14:48 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,362.865864 | [
[
1.0718135291240587,
-0.11477754444285942,
1.519445811171012
],
[
-0.07017140016521145,
1.3857563612531942,
-1.5668174176639387
],
[
-1.3602894778748102,
-1.0732742895158052,
0.9286419753570366
],
[
3.285644186079444,
-0.367878898476909,
-0.52132147456126... | [] | null | null | null | null | null | null | 4.915452 | 2.202351 | null | CO_2351944642810533756798400 | 2351944642810533756798400370308399201673673716710686379495099633232099679515508642105021840938842877330002018995861018355549672405794708290409000747301029 | 2507218163638491211333539087627101387535445284391074883192338730210987725592152057782466663494576241942663342362926559600906241859890684101781898961716000 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.499871179277,
-0.186830309924,
0.140698637322
],
[
0.982846152877,
-0.091507308265,
0.152702637531
],
[
0.386699142503,
0.478657701657,
-0.996396382466
],
[
-1.055269882591,
0.645312704557,
-1.142055385001
],
[
-1.959289898323,
0.1495656959... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_64"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_5219062952984205826209948 | 5219062952984205826209948437185992946040167448026350493798836821882201869332381553165753711218284539549551580862926474809830620146340562655121673517374578 | 2025-04-16T18:57:59 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,362.767148 | [
[
-1.9535053862410459,
-1.6289868205474107,
1.6053999009633524
],
[
2.147437603212531,
-0.4730309812750224,
-1.874332330182039
],
[
1.7161462636993703,
1.7204519738957207,
3.354874215338567
],
[
-2.296014227079654,
-0.4427827824166987,
-1.8266605165204284
... | [] | null | null | null | null | null | null | 7.043933 | 2.408799 | null | CO_3262320245970968812714838 | 3262320245970968812714838464085506188203224489688792961969650759927884665804734404193659797063655493961148200440852164998550512511340771488094514017712113 | 1477338580760155533143613116865037680317866864421190662504500934922298109048742896889003559522602365595829355758535039890212139045968154410424635824477064 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.565272366416,
-0.240256465682,
0.120431081408
],
[
0.921674337813,
-0.079923462892,
0.173945082339
],
[
0.28073632666,
-0.550591471083,
-1.045656938885
],
[
-1.080756697034,
-0.457058469455,
-1.175052941137
],
[
-1.933427711872,
0.151863541... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_81"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_1033626845678625237810667 | 10336268456786252378106676258710661742553939024108611889887193173906268733378819877485468152241568368262355218930538559001783096915850364403573270610991009 | 2025-04-16T17:49:42 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,362.948118 | [
[
-0.2939809662381743,
1.508574919174352,
-1.1370446996279726
],
[
3.925986124626021,
-4.2050220291592595,
-3.194327606016131
],
[
0.4322160130727757,
2.0091742064646203,
1.9615808258144043
],
[
0.018323796071057854,
-0.522905788091974,
-0.5458489527663818... | [] | null | null | null | null | null | null | 6.580221 | 1.826825 | null | CO_3090187689678203310177459 | 3090187689678203310177459308897449366971222388551481222816491424680379033413374839983589585785010094576215940165718751993086909082807985467036916736783694 | 12729376942420611345762314611770478673060932438295247666960788153540874287882423988607821376697121588067240299934332168185305121537604147540007380451716102 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.410055160009,
-0.319926059781,
0.27622992316
],
[
0.918202134048,
0.149780948393,
-0.017319081948
],
[
0.242712122293,
-0.627899065141,
-1.091121100635
],
[
-1.125892901524,
-0.602473064698,
-1.088383100587
],
[
-1.804643913336,
0.006457945... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_52"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_5244239573220423708298393 | 5244239573220423708298393044591804137509088617185139947735104100836353045528774189618994007058304257453595428963191664297554154378224251349260621594957325 | 2025-04-17T17:35:57 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,363.04825 | [
[
-1.3643837380578978,
0.6313094145377385,
1.4044337940592388
],
[
0.3883786931913095,
0.644712271932768,
-1.6144862923615244
],
[
1.6400406325301782,
-0.8775858616842488,
1.5420137636859141
],
[
-1.039606932637831,
-0.16454814213825217,
1.4266626365187813... | [] | null | null | null | null | null | null | 3.455703 | 1.953079 | null | CO_1234991761633201520985943 | 12349917616332015209859433083495641033097343339502609170309673197171612419286424452523345760631880750405476525041020365261855606153506234040732136218457212 | 1659075247658217265204055804570086840303638583423490124759475789220718960158385153905334164251453082100882713238481720829779172147505225506367086642289388 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.49002746206,
-0.210916069719,
0.119244156833
],
[
0.949679435255,
-0.065343067185,
0.130420157027
],
[
0.348685424796,
0.449778941779,
-1.094817864295
],
[
-1.021419599047,
0.47512394222,
-1.203312866183
],
[
-1.886193614096,
0.118652936016... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_482"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_5251380082148610740932156 | 5251380082148610740932156352485966613483990680127463359506478130932533519366567565591302536653248654689807800898244485159457412348244917366260749804696740 | 2025-04-16T17:15:37 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,362.957501 | [
[
0.4156090563708984,
-0.9981760624176633,
1.521026312558313
],
[
3.2285240498511287,
0.6934000031646261,
-0.2547158896853929
],
[
1.3000339499248348,
2.7116139504206576,
0.08469706787070928
],
[
-0.653753663810267,
0.33923405680574537,
-1.067993731859835
... | [] | null | null | null | null | null | null | 4.986175 | 1.905389 | null | CO_4977824641397583787457737 | 497782464139758378745773721502541232692138775355796945312399298669438280330528497987256531544943144913478837799626682215355774294404391561122369449776721 | 1772183790749242052731169932853463974718329965203756748510242451601261445062056951048100209303684734356114957631004777691536668400344841253959754152659456 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.398373626158,
-0.318338469465,
0.149742256352
],
[
0.926560600545,
-0.028290464417,
0.112337255701
],
[
0.290647589479,
1.167889556399,
0.034259254343
],
[
-1.073895434268,
1.299632558692,
-0.066120747404
],
[
-1.844730447682,
0.17679553915... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_93"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_1033752365299387849914162 | 10337523652993878499141626315573810415226836665794881605110468852197648842004200939138487398669353679227294688359716575529128077421343225868163417314207630 | 2025-04-16T17:19:09 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,362.623322 | [
[
2.0360874951386,
-0.43209381132694014,
3.1685492418349384
],
[
-2.7924555085443536,
-0.7519449754305668,
-0.07960381012668138
],
[
1.6690579384048165,
-0.1471329455100191,
-0.3789445711980189
],
[
-0.6356696142226451,
1.0962595052915787,
-4.3955727691015... | [] | null | null | null | null | null | null | 4.574595 | 2.320172 | null | CO_8649028882309817978311044 | 8649028882309817978311044997738911820232833614592897947020105833834365188801976298453740060383672980489788955381189525809578504139170406352530815776616906 | 9602965362857924762270967562066211076279336693767742278379800827277451083592322679883456475378789279881691213620219816543186111781753009223365846290985937 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.395755732609,
-0.11518529727,
0.085861139867
],
[
0.971927707831,
-0.061583296337,
0.084686139846
],
[
0.294472696042,
-0.406400302339,
-1.10229088081
],
[
-1.102830328275,
-0.336855301128,
-1.145425881561
],
[
-1.872524341669,
0.2775397095... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_474"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_1033442923891766300166129 | 10334429238917663001661290484824844694229829000199104610282157882422730381435625149992549971595268937836423833785247817277743795385423237556622260084682163 | 2025-04-16T18:07:18 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,362.842937 | [
[
-0.834312003621305,
0.4640492927825982,
3.44604468949619
],
[
-0.4191355462384609,
0.03660916150813701,
1.22326649398604
],
[
1.8243176956974487,
-0.2513438846383619,
0.19842534691587152
],
[
0.35648403891782704,
1.0304443395839533,
0.2084983515989963
... | [] | null | null | null | null | null | null | 5.408519 | 2.002343 | null | CO_8492127197256051113050118 | 8492127197256051113050118408756301365642342391683598495776253134574376656411471326318570959154262385084052208864493331610169573805026576190319961636999546 | 1808469366279509341992140201013081663983525315572568992112390550415753703962040402811994334129652685495023972316151679075839386235539183112535368703548655 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.437795410329,
-0.306703139567,
0.157616833183
],
[
0.946314384373,
-0.077934135586,
0.018593830764
],
[
0.190338371217,
0.591541876065,
1.071606849089
],
[
-1.201818653009,
0.65217987712,
1.037306848492
],
[
-1.833446664001,
0.138752868185,... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_77"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_5246929198406970970075833 | 5246929198406970970075833774325215303933612604572209655326829883683955336122396925186793921291536509377096756654265636698990932377725035735746422854938181 | 2025-04-16T20:09:34 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,363.175591 | [
[
0.44881384234685334,
-0.9653082623874426,
0.42805871619154706
],
[
1.1795418465196283,
0.9962431882780431,
-1.061114747253139
],
[
-1.2231486658454176,
-0.4952883819735819,
-1.731423882605894
],
[
1.1167903209480063,
-0.4274380569594461,
0.71421466507833... | [] | null | null | null | null | null | null | 3.378169 | 1.566336 | null | CO_2939805254830170164413336 | 2939805254830170164413336665755569952267579082691064641005280808165744279449525071342595598681483131514593937727260127438838618004663353863925324256689104 | 12514701598829791445061203322629379002270801899057120791196412374405088366804852272349880133698897974637703800301775709317925385749721582693578856378444977 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.423205969803,
-0.054054298768,
0.107837822962
],
[
0.92959894381,
-0.166297300721,
0.132582823393
],
[
0.284751932589,
-0.546359307335,
-1.031261196861
],
[
-1.107613091642,
-0.391173304634,
-1.187209199575
],
[
-1.848921104542,
0.145536704... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_216"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_5261133160703234218008150 | 5261133160703234218008150488414503059949303661071260693786377724365313771914789648512535763239168360909311727379729883088420176354044424630920223709532787 | 2025-04-16T17:44:43 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,363.191651 | [
[
-1.4801021300747457,
-0.5581012773297928,
-1.3804483594944355
],
[
0.547585721304451,
1.2360224221004996,
0.22565543959074405
],
[
1.8588477292152228,
-0.7464429789732581,
1.6344844913956338
],
[
-2.3676611185309007,
1.458754534939177,
-2.439952037503402... | [] | null | null | null | null | null | null | 3.699615 | 1.514163 | null | CO_2211799928856234891889505 | 2211799928856234891889505053711654503325522818992191983947258970121658674700745315359868003397475423170881602722137121127837984205235093422071914700302425 | 10455348899597484792255345271163169901816591269106415261106846620738802581189196365737213933464695854640170016634817693082315183554450020683915957991708856 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.494367082692,
-0.18426798766,
0.14931047274
],
[
0.936925055589,
-0.158181987206,
0.067879471323
],
[
0.348082045342,
0.20242801907,
-1.178762550371
],
[
-1.011155978312,
0.234262019623,
-1.257222551736
],
[
-1.879920993431,
0.140995018,
... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_74"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_1089876896095791928965889 | 10898768960957919289658893909913703808643811400388912059373837929848699012788759225985039400926132667475937931234441767660998707126418662896389530175486812 | 2025-04-16T17:35:02 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,362.711014 | [
[
0.01149806425711237,
-0.10481181888387796,
-0.3392480016740907
],
[
1.3666889881169675,
-3.4660017560350735,
1.8013529774897188
],
[
-1.1881777827911242,
-0.4976745368426336,
-0.9213053173508848
],
[
0.6430623434814542,
0.9985531919541534,
-0.63620905672... | [] | null | null | null | null | null | null | 4.138343 | 1.646955 | null | CO_1220690264793803825765019 | 12206902647938038257650195528559845262361166905250629054014781011485717072893709473310266137992793816995274112632333463559991048228803539570107286042740977 | 2991526071849514185445395763066444988462169272222158490133900589896245919875949336974880016744998685038792806446675299997905218337619133555617971903355160 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.360813826823,
-0.272900709548,
0.216300920975
],
[
0.911730801606,
0.014996295462,
0.018711917537
],
[
0.156154788457,
-1.128807724443,
0.257665921695
],
[
-1.234826235749,
-1.177780725295,
0.145788919748
],
[
-1.807308245711,
0.09384529683... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_241"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_1089579137600870999662467 | 10895791376008709996624678271917033001592682522753703426668904520378966311666964956522263195727370338834103063389563902905507346658417678604075886305676685 | 2025-04-16T18:03:25 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,363.172538 | [
[
-0.895536682501358,
2.1188257855236508,
-0.892447708446157
],
[
0.8331097572634348,
-2.45001140708311,
0.7628321690372233
],
[
1.2965489748768029,
3.4548217864317037,
-1.0435187225284177
],
[
-3.3283542073479975,
-0.022549258346065408,
0.5544301185615064... | [] | null | null | null | null | null | null | 3.83481 | 1.958332 | null | CO_3770614703725418288549435 | 3770614703725418288549435852276222030756108610081917667452879677892927889059305881960658912345394648298495494106327913365828483470971044464644743667277107 | 9837402837950082873958992435638391790838600763764436574356268510772687793999789778897909869482602749471830104373394519484621213473887959145320191291715867 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.471559275898,
-0.034644271597,
0.228445865892
],
[
0.95000924942,
-0.001177271014,
0.021796862297
],
[
0.30468723819,
0.851459743824,
-0.819603152346
],
[
-1.065699785658,
1.005409746503,
-0.797836151967
],
[
-1.90820980032,
0.089354730561,... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_6"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_5262975661009790450322039 | 5262975661009790450322039179017733352060442479688820953289067612101546173708059961389888177062866365091826834693084609624123297086844469948002452579968102 | 2025-04-16T16:08:14 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,362.797412 | [
[
-3.2834893323346415,
3.2470795422690477,
0.4724088117591249
],
[
1.9113452389642704,
-2.7490580319773086,
-0.6955970457297239
],
[
-3.156235991476431,
1.269880901157257,
0.011889772785906754
],
[
1.3052137794605632,
-0.3638473350623995,
-0.17911243867995... | [] | null | null | null | null | null | null | 4.641982 | 2.083529 | null | CO_6506538248242875434876882 | 6506538248242875434876882728968156004228104748717256354477127721827624369808085470152270215449610332888696965799926212647116345864201991120009609183927938 | 5609058839812497702821082549447027884100555046119624939915437885482666075932432039068221690753924064540369242198506819204613366332386909194719923591129323 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.531095055423,
-0.278208923022,
0.173839670761
],
[
0.928440027533,
-0.065890919327,
0.079121669113
],
[
0.301869016629,
0.845927096541,
0.853888682595
],
[
-1.125091008203,
1.009921099394,
0.737693680574
],
[
-1.840358020651,
0.180120084954... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_491"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_5271867426834053782180283 | 52718674268340537821802834283306926178973440807438363520064852849906177826785479071696140131875966216078083184432950728792104325496177067328393376583041 | 2025-04-16T19:57:46 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,362.889456 | [
[
2.9707134507833026,
-2.2925769489942636,
-1.231020037605013
],
[
-1.3479182027097234,
1.7232293311763665,
0.7507152278782034
],
[
-0.9818135148086683,
-1.4679326735361535,
2.731549832954949
],
[
-2.8959699484514028,
-0.7186532326150801,
1.069175876437610... | [] | null | null | null | null | null | null | 3.949235 | 2.381105 | null | CO_1377283669261062260787511 | 1377283669261062260787511449370911160818093423870092076915418326076191577521524650411239404069599056084021255094384335535944806947348547562267652600754593 | 407925384965163447340945262876878091496607314254993978370001450989338324656743906508818649853502076169536434191392753853794929020541014369686720625486885 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.405763411819,
-0.238803865303,
0.13530169548
],
[
0.942140386349,
-0.22655386509,
0.050285694001
],
[
0.407302377041,
0.486243147315,
-1.060606325331
],
[
-0.920120646059,
0.727826151519,
-1.108314326162
],
[
-1.841252662088,
0.247365143158... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_223"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
PO_5286963413023202138618752 | 5286963413023202138618752323301634244085503605841436249142462693664819181588973148940412215818610453914409360525353689322087209235341569113241485354626794 | 2025-04-16T16:08:23 | DS_ega58h2u9rwr_0 | 1 | Psi4 | CCSD(T) | -7,363.204105 | [
[
-2.0416746187258004,
0.8871304995572864,
3.3177159766560123
],
[
1.9569184993227386,
-0.7734573906304291,
0.6843573447350493
],
[
-0.8923015540304754,
0.46821559597082746,
-1.8488713028919375
],
[
1.7426152732746214,
-0.8267336175201362,
0.76136282058269... | [] | null | null | null | null | null | null | 3.995332 | 1.790571 | null | CO_7154130383990937973007199 | 7154130383990937973007199436585177462998933374014282477234546010756402677462777476125414206793252442511348785390957547745728233042670988872603918025935017 | 3090130857874855658558067392741181513989437862644865827537192964188075416104408770428987481322417564044930737739352628413817199256522779640562486853804799 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.479271734659,
-0.133673974996,
0.122675256304
],
[
0.926132707631,
-0.079240974049,
0.086001255666
],
[
0.102833693304,
-1.183224993261,
0.376385260719
],
[
-1.283247330817,
-1.098228991781,
0.068938255368
],
[
-1.84595734061,
0.11202602928... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"toluene_ccsd_t-test_19"
] | null | data/MD/1306/MD_8584834214026679999611306.json | null | null | null | {"basis-set": "cc-pVDZ", "hash": "8584834214026679999611306251351025871473163746375813526395504048045799603660302272327022668477276341533449818623637007099940588851874949712216220493015150", "id": "MD_8584834214026679999611306"} |
End of preview. Expand
in Data Studio
Cite this dataset
Chmiela, S., Sauceda, H. E., Müller, K., and Tkatchenko, A. sGDML Toluene ccsdt NC2018 test. ColabFit, 2023. https://doi.org/10.60732/52a54ab9
Cite this dataset
Chmiela, S., Sauceda, H. E., Müller, K., and Tkatchenko, A. sGDML Toluene ccsdt NC2018 test. ColabFit, 2023. https://doi.org/10.60732/52a54ab9This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_ega58h2u9rwr_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
sGDML Toluene ccsdt NC2018 test
Description
The test set of a train/test pair from the toluene dataset from sGDML. To create the coupled cluster datasets, the data used for training the models were created by running ab initio MD in the NVT ensemble using the Nosé-Hoover thermostat at 500 K during a 200 ps simulation with a resolution of 0.5 fs. Energies and forces were recalculated using all-electron coupled cluster with single, double and perturbative triple excitations (CCSD(T)). The Dunning correlation-consistent basis set cc-pVDZ was used for malonaldehyde. All calculations were performed with the Psi4 software suite.
Dataset authors
Stefan Chmiela, Huziel E. Sauceda, Klaus-Robert Müller, Alexandre Tkatchenko
Publication
https://doi.org/10.1038/s41467-018-06169-2
Original data link
License
MIT
Number of unique molecular configurations
501
Number of atoms
7515
Elements included
C, H
Properties included
energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 8
Size of downloaded dataset files:
597 kB
Size of the auto-converted Parquet files:
597 kB
Number of rows:
502