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_9882942225374949665172892 | 9882942225374949665172892839990457848855514605917973810348031292071931836822940287897672950011080813378419352048528497402994845983422725140947903248707753 | 2025-04-16T17:45:49 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.134881 | [
[
-0.12370141296000366,
-1.837815498352012,
-0.9412250421606586
],
[
-0.16245626203883945,
-1.316824320448395,
-0.7270149710767626
],
[
-2.1304210318430377,
1.054123665722092,
-0.35773585290394266
],
[
0.6106074633228263,
-0.5385692475170902,
0.85062854708... | [] | null | null | null | null | null | null | 2.403715 | 1.368434 | null | CO_1096816367655752170331006 | 10968163676557521703310061959826715964271127007295722634931995278538029773810860962061237620995681634774788727717602860776808958682577407307769786386218744 | 6285988445259006955306177911107929176815645061012344284604601719561151923802136797062584279599908559815134279337142706959552227050653396775124934931056539 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.012561963874,
0.578749668748,
0.027001147627
],
[
-1.334536290947,
-0.250448900611,
-0.006456555424
],
[
1.230560324853,
-0.286219291833,
0.042604332183
],
[
-0.079554299377,
1.287190124802,
-0.836503487463
],
[
0.09693337717,
1.0506290628... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_939"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3895552171258470553775659 | 38955521712584705537756595228118197333197653264241533059566664341167110862516110950482665273242714319855459405929302840432942965365900490831937442833338 | 2025-04-16T20:16:51 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.678565 | [
[
-0.9604703746764217,
2.5151010419471387,
0.005907928170123897
],
[
1.508706065613388,
1.427288786832531,
2.899762650124114
],
[
-1.0649294150508843,
-1.0806952468478006,
-1.16271960422825
],
[
1.5543987752395647,
-1.41317351694282,
0.2883644673993258
]... | [] | null | null | null | null | null | null | 3.685442 | 2.068824 | null | CO_3183033333386836952023581 | 3183033333386836952023581914322011661497061978292981798110093000952493107197800485035867723301174963596752165682738266185535912145800462464309909262358069 | 9561888312942393645323592977757062152821393177541915663135831660421350894469038090106793424888497259356188782461553905389383352316382433456688110445102029 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.014070373849,
0.564392463966,
-0.000054177957
],
[
-1.320811706839,
-0.249439295568,
0.021834860936
],
[
1.203481439506,
-0.232584587682,
0.003587981772
],
[
-0.225694146152,
1.337761346525,
-0.82583531243
],
[
0.279262079515,
1.22529691287... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_568"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3892919676210115504789134 | 3892919676210115504789134450613830549838066444632857028208758805019636612071193794876865715819350905136821642139316832100463720267111110051895703951367648 | 2025-04-17T18:37:27 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.037122 | [
[
-1.660544133066919,
0.04362214595739454,
-1.0009860841723972
],
[
3.505009849444311,
-0.6836470964838618,
1.7556996657677255
],
[
2.233489187658373,
0.5162121496377962,
-1.5687258445786838
],
[
-0.09003893878490118,
-0.4113796390433071,
0.598880466553648... | [] | null | null | null | null | null | null | 3.979315 | 1.825629 | null | CO_8460751974518981167993840 | 8460751974518981167993840191224231660763603721495117528976389693256251210090584931353584762495149398731957759097030191420781810040978231331579431146136194 | 9853432210487011004678277176043931488214150977313302794192398774909498552560255718439013584409434242454693493387613128246021244423612016619284990051252385 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.062906479092,
0.589552285117,
0.006669108925
],
[
-1.312119233152,
-0.217385156399,
-0.010993139905
],
[
1.093373358023,
-0.352792406688,
0.029858283695
],
[
0.129995975131,
1.238288049945,
-0.899695277533
],
[
0.241815019065,
1.21574854213... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_17"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3902662189876612468356808 | 3902662189876612468356808893529925012555955409682379017170689982301515182684628377884877225806170311169797842406372465982025392959463265235997228272607015 | 2025-04-16T21:51:46 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.087994 | [
[
-0.862318447085657,
1.5002218933391382,
-1.408794474938391
],
[
0.5183785872955159,
-1.9594050781998318,
2.597621449712298
],
[
0.42736831864025443,
-0.1504640072198187,
-0.8879342945009409
],
[
0.6417892847505153,
-0.7330495390380343,
1.1110224963459896... | [] | null | null | null | null | null | null | 3.294787 | 1.386066 | null | CO_1052302741380759936451772 | 10523027413807599364517727089852775686249708719919738374886745063642827898990656426184066928648802283650247908121418596634412831633392767783072710073395633 | 12333071626661423285010524180332670408695818330154048471038909393136900698698571506584278526764801628297399740293291283493844451373582099235062584167318157 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.01660683498,
0.537973415195,
-0.009525520497
],
[
-1.304561306107,
-0.221450092106,
-0.028481612653
],
[
1.157549303944,
-0.282360319466,
0.059673031769
],
[
-0.022303174254,
1.227822866922,
-0.91885824316
],
[
0.040801447998,
1.17714118686... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_881"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_9869928050188423102016058 | 9869928050188423102016058858126255219063129401153553625718418729573144119518842049038127251809368093808654963735958372380654942845419990420457144195230601 | 2025-04-16T20:22:40 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.079677 | [
[
0.8908785720088935,
-0.7901853336568091,
0.9615357028855407
],
[
-2.0575731466599203,
1.6704941542434715,
-0.8429118394844511
],
[
-2.0599948834356803,
-2.1590799906854334,
2.49293402194625
],
[
0.6805059425078119,
0.6625100088601902,
0.9670807261420163
... | [] | null | null | null | null | null | null | 3.888435 | 1.846945 | null | CO_1183765794348998551249297 | 11837657943489985512492978581233748568415158230051507509250397744773718265580698262823787629132399321138860578718640226430302078506770180319921663224439587 | 4543815462475013354455716918056739882996101350837170511624941710748222282916673527389063380149584954148355660093421524868886470764331147638102468118938539 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.031886896889,
-0.565032753424,
-0.008950664332
],
[
-1.250362551589,
0.268286544754,
0.003811160146
],
[
1.192370280698,
0.254622206149,
0.06651198044
],
[
-0.077995104529,
-1.340716284281,
0.752761842364
],
[
-0.083895397539,
-1.270044212... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_874"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_9869432928395425829842590 | 986943292839542582984259049303927518562920834850535397365912002693999105551212065525892008907244161239166786104319299172513404781485141529983134254369934 | 2025-04-16T15:14:02 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.485461 | [
[
1.218909660039795,
-0.691321455495251,
2.20625553284118
],
[
1.5596079954432271,
-0.991345689165928,
5.749313476087632
],
[
-1.672343879370371,
-0.11729590305240353,
-2.8766537196979125
],
[
-0.5239192528769725,
1.2251953081908336,
-2.397174766261162
]... | [] | null | null | null | null | null | null | 6.039019 | 2.99066 | null | CO_1094929042812078137747379 | 10949290428120781377473795991706011783736493141815461580805187983601629189466945057753481209554580381709725983271142322664494256417193184825747227746471322 | 7550939757573812683151021610219328241907737392470631918603118654311416242162289904293212851054297337227341055280742213419681517826664658226066426205707398 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.025701094566,
-0.586414238709,
-0.034378237407
],
[
-1.34025781096,
0.274980611264,
-0.02000447414
],
[
1.239934527178,
0.256649168681,
0.05816517997
],
[
0.070269154667,
-1.152234202406,
1.018307529118
],
[
0.05092063543,
-1.417390318682,... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_686"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3956039163597502510031971 | 395603916359750251003197167636181386682427144529618797982234262277325943134447624970822607743431287567329523027224252742598743937861695077989374522160030 | 2025-04-16T16:33:14 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.940064 | [
[
-1.0903377076388285,
-0.7824633434075835,
-1.1031284395991283
],
[
1.2053377994179577,
3.0755850524975488,
-1.4581691527307001
],
[
0.234241398674213,
-0.7302162537736163,
1.931587597706859
],
[
-0.05398252856729415,
0.10749054846409735,
0.06542537203783... | [] | null | null | null | null | null | null | 3.610861 | 1.55375 | null | CO_2416585564923366332879510 | 2416585564923366332879510313997245773421434882214651795155525378456609244161475020254358508487020223954832755354273948416858770840567333517460315257211281 | 9378819318134467838922326791721639052199239784178375826612305620379596409942337372757137569603619818223785219284960726000483819558005601982308485371611390 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0682956502,
0.590545228009,
-0.006024777506
],
[
-1.363319608487,
-0.258016642888,
0.015299679409
],
[
1.157494155264,
-0.29483431075,
0.053528971368
],
[
0.069290760814,
1.139071171902,
-0.949818519573
],
[
0.270636051912,
1.3339048433,
... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_64"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3938911072362656831841780 | 3938911072362656831841780965449439034141951580751996414982988998755322171397535834298820219140684275585732129664445415464760255946820767436828421665043646 | 2025-04-16T16:29:01 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.056 | [
[
1.699925680560443,
-1.95037332397838,
1.153357247386947
],
[
-1.4818983683894777,
-0.5292196605134702,
-0.3559697509437601
],
[
0.2544745821984638,
0.8936771294812148,
1.620760780188278
],
[
-0.47432454846815186,
0.4348210374620729,
0.46515478750135586
... | [] | null | null | null | null | null | null | 2.832655 | 1.717285 | null | CO_1051939354295206859351218 | 10519393542952068593512188927111525814260641898778164134608061935129799362661989828550438193284557435205736839007591393560601339185933088886190522576344764 | 5693527909035292613011142587095476454066311564773171782112968014769561525263162079367245182232235143740849991938330048322279322770982803758421308950740829 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.022091360012,
0.61092415377,
-0.025559028263
],
[
-1.230312998958,
-0.278765729647,
0.006497626561
],
[
1.13084157884,
-0.258959928796,
0.057308522912
],
[
0.103123491336,
1.249637520273,
-0.898072640474
],
[
0.074652294372,
1.037615642976... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_960"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_9919965813536506471565835 | 9919965813536506471565835357926256988806484631753526250504533811359970058865548719188107325924634618143168010884545845077876050317025884513248284281860294 | 2025-04-17T18:06:06 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.073463 | [
[
0.9732467489197743,
-0.026149873293313947,
0.4485346612684319
],
[
0.23340686793873666,
1.3303786732887268,
-2.9625155957427785
],
[
-0.3932898817750207,
0.9317701772232387,
0.316636307454678
],
[
-0.022973261820175495,
0.7151525061134918,
1.150724230177... | [] | null | null | null | null | null | null | 3.2559 | 1.615288 | null | CO_6998167659849555856549501 | 6998167659849555856549501079751150271804933790594926598723250215806506892902440656559887715070921181479144640762285066312351123436955925043913082198952754 | 9612645123142371479007306542032798186246277472533548405402219789172413190385401373200637972105014541367584142065855154872154205271916700147949838651743585 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.018105489838,
0.578029066593,
0.004801787518
],
[
-1.29285361323,
-0.271431934078,
0.014078844177
],
[
1.162336193483,
-0.30887425474,
0.026238873612
],
[
-0.02191994607,
0.985584771624,
-1.031325958455
],
[
-0.026585441298,
1.362999056742... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_540"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_9916890879975727360754533 | 9916890879975727360754533106531888135064380252640951949013017631670468506707085101584710405869399938871399910142117006235196905312272579332706430104672897 | 2025-04-16T15:42:27 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.872822 | [
[
0.45872138950147523,
2.2313944563651393,
0.4616442845970177
],
[
-2.9024684374231557,
1.3391517008340876,
-1.2605344954619893
],
[
2.871018906753441,
-2.6300208713135516,
0.747014412613478
],
[
-2.065882102371975,
0.48112789149342977,
-0.3627676468752858... | [] | null | null | null | null | null | null | 3.964567 | 1.81754 | null | CO_6124802808755270174041007 | 612480280875527017404100787605427430817913371131792365298264948222352310834212029027558151189999473059212642472635431377271622199004634740547087348474704 | 10849441979025712221986303358774855777383717950630171735995926431626425787212160503220861617470621830265163401108821793772252389088018605780854726099405312 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.035033766375,
0.559983500043,
-0.028229372024
],
[
-1.226226634378,
-0.226842444151,
-0.004151631498
],
[
1.118500430459,
-0.25155590072,
0.013418222937
],
[
0.430826128771,
1.204447590474,
-0.827077892611
],
[
0.045674742334,
1.20392004910... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_527"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3966129223845378685266701 | 3966129223845378685266701854318021252304608252306974942539735435011372864582542659804351492306798897114367390291874151004449154497172698768536962314048247 | 2025-04-16T21:17:22 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.580694 | [
[
-1.4332278456573393,
-2.064311694963312,
4.2816717605035395
],
[
-1.811128325785649,
2.3850779940459055,
-2.71947368225479
],
[
1.9806125001369876,
2.189585051823522,
3.0405187697625604
],
[
-0.21082557590233514,
2.626507475282998,
-1.7930942933142897
... | [] | null | null | null | null | null | null | 4.964699 | 3.036946 | null | CO_7336165985417861588406597 | 7336165985417861588406597018563191566277970288601206224001489769869639933847224588952663820504363082150742475019418363195499940336823921785531751418637387 | 6449267762655761054219097195765997982206012905405191541950189046979979191867099627862691523570922092762530072486276257729204556477112066259557169431804088 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.02664162907,
0.609653954824,
-0.039947224098
],
[
-1.217880572375,
-0.282760392313,
0.034097584248
],
[
1.122373256526,
-0.252387337562,
0.046069536638
],
[
0.078591679609,
1.001670304707,
-0.980042816628
],
[
-0.060800067481,
1.19352823263... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_137"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3979989307325485056011198 | 3979989307325485056011198064983761624044219688705207660509832780163580482975126255556503005269081995426388042896970657480708379210058608237365845105181545 | 2025-04-16T17:10:46 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.746473 | [
[
1.0566633423552905,
-0.6668358903127812,
1.3773585876969174
],
[
1.5109125651040924,
-1.7535838912207171,
-0.9444395571843346
],
[
-3.325282132644225,
1.7518881338516152,
-1.8186694005792743
],
[
0.09500396474755718,
-0.9476841699704592,
0.65414808273072... | [] | null | null | null | null | null | null | 4.175425 | 2.005018 | null | CO_4223762706287103335580950 | 4223762706287103335580950018539830871737973591263412324711322887636191159159429117115209434496056369147116926973517702915739586688105478149777638672361667 | 6263324581061126113081680342714585498753122209019791188441836591149556500910206158205759115672608671295964148000900283367864485572260821636435991035711535 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.047951684532,
0.624874692952,
-0.023476225364
],
[
-1.334298828703,
-0.290759927695,
0.021145741121
],
[
1.270015709155,
-0.271969846847,
0.063023248396
],
[
-0.017441751797,
1.289562175016,
-0.925959398402
],
[
0.012338995212,
1.319581613... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_383"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3186330184500562169058387 | 3186330184500562169058387228298589418835535896722999498075541796851158945902674732813498891989037241652963621983040641437629139746758666735225041591247587 | 2025-04-16T16:56:16 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.123532 | [
[
2.1026209409399303,
2.497274261115831,
0.23618594948148477
],
[
-0.8944991730111899,
-2.5838023732540014,
-1.2025177362028092
],
[
-0.2866157498902755,
0.7323962320842222,
-2.6655112873793207
],
[
-0.558295532718028,
-1.2299129487377132,
1.03504202351260... | [] | null | null | null | null | null | null | 3.273099 | 1.901991 | null | CO_8643840792080548712542758 | 8643840792080548712542758526243613594876706936079352971400434130681848244792381415952602800759970796592912767318136029746003756452683328838350450339988871 | 3278117426707324732369887130885879021785762542221458136802633060985666462592560303722855826385867843895061996230954154485400207507329794174690433500378413 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.027710725115,
0.506691570329,
0.029545994946
],
[
-1.312523561907,
-0.224759737086,
-0.009109369395
],
[
1.210409133472,
-0.269433233843,
0.050453400575
],
[
0.071006075113,
1.253685889611,
-0.841193993669
],
[
0.066366403999,
1.1732537472... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_522"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3188269178305530414133387 | 3188269178305530414133387867784897504974945833414545357062654953266806576351155656110125693730552542396461168447606729864493280208674899072017557712297905 | 2025-04-16T18:08:56 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.203236 | [
[
0.8160674360428676,
-1.9413192161174686,
2.3571851586634005
],
[
1.3582314930871473,
1.400051678763405,
2.3836525769678376
],
[
-0.10804255489028193,
-0.5514766500592247,
-1.188808480348979
],
[
-0.7340497076727488,
0.9661976546068413,
-2.180499073325338... | [] | null | null | null | null | null | null | 3.160856 | 1.702984 | null | CO_1080846623705270724422014 | 10808466237052707244220147559304159365318277686891507234393232941731716028717025503081488088587893370554870008297785499018810655557407412160206632895522885 | 4113871701417113572477708263199338221338881742417577298751891307291184540342213274065119264413479894522721401111238877410419928792831973741687233540305114 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0041657364,
-0.544808639411,
0.010276861604
],
[
-1.29851051663,
0.241586749529,
-0.030094168515
],
[
1.154541096088,
0.304783516934,
0.030559589879
],
[
0.090910305467,
-1.140698075875,
1.045583992252
],
[
0.048979032782,
-1.338993358191,... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_302"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3215163493123495035566747 | 3215163493123495035566747981460288115735392300122222614961368851511732365465894074636725958841960183377602202926918548539037718485835194252671242903955413 | 2025-04-16T16:32:15 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.204057 | [
[
0.7893238038358525,
-2.936404119321713,
-1.366840506583882
],
[
-0.8562161707211773,
2.5611696318753996,
-2.008292862891503
],
[
-0.807702370126349,
0.0954281546047488,
0.07296729472813578
],
[
-0.13119334057935497,
-0.32762814697815046,
1.27753177127264... | [] | null | null | null | null | null | null | 3.365403 | 1.703249 | null | CO_1114410549557314813991395 | 11144105495573148139913957887508104669895567123821617241899885903386422986583630235135415227367022604276764775742371747024227960508598722346306014107691549 | 439158990268910766994044856051518393189052486406474520375063730587224997653130628290282217822849976157799617924397901790787723014705765088802352178379132 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.005860965248,
-0.518968774469,
-0.034602681997
],
[
-1.273386808332,
0.226450128037,
0.02205683702
],
[
1.201081227856,
0.218486808908,
0.038341559076
],
[
0.054208853495,
-1.237148807809,
0.743095786051
],
[
0.012606581292,
-1.24047962807... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_329"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3200266842328667861948100 | 3200266842328667861948100194333377614696158628994073020084650994480706106565521872302330182785300453112098688511174643348880162962336486555741436379719120 | 2025-04-16T17:34:29 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.999955 | [
[
-1.6637850664952953,
0.42377670542656787,
0.10040480445994453
],
[
2.042590226676962,
0.646265814316984,
-1.2060304025283712
],
[
2.467368894168131,
0.6599386774179379,
1.4042839627011467
],
[
-0.4091040025719824,
-0.5376161654107806,
-1.5839827996267535... | [] | null | null | null | null | null | null | 2.914694 | 1.788333 | null | CO_1074890108101728573864672 | 1074890108101728573864672636566856652437809423630499489580301501770663765716938591272729541276913248641545512341439519104462666555904190103565479174421759 | 8496344332602065433341647125141007970462821225701731788338130572342370334515916476034984111212903698462426745424420963517802943645281073715952724838055077 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.038976042666,
-0.563413143683,
-0.034819686091
],
[
-1.28490574941,
0.236912522614,
0.025950943737
],
[
1.104665450988,
0.31188758265,
-0.037884255448
],
[
0.107195713919,
-1.107774501448,
0.949078568847
],
[
0.108108797831,
-1.036961574167... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_414"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3227575609085577569350321 | 3227575609085577569350321107283401394415486261979968321153980485849848160946653143019020561843072740332868663666621266266575928370637601288820957664008660 | 2025-04-16T17:32:22 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.098776 | [
[
-2.4924059262061737,
0.9440407477007877,
-0.7405117954126847
],
[
0.19585113488604763,
2.820620375746125,
-1.7120411784451317
],
[
1.146996768500702,
0.11970164284431845,
0.4301125593379984
],
[
-0.0243682471159353,
0.15360687754423888,
-0.02344243644982... | [] | null | null | null | null | null | null | 3.305351 | 1.745262 | null | CO_1142079479463200229212222 | 1142079479463200229212222877570980984618644907575203684650758716160537956235172560805149220594350647733258168626812136274844576927309842561600743052452712 | 9395214946339627761510277610690294432478681818982078120457108749220047677037850151727203848145549804892142438975924672005529120530673549833189265592087002 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.086166050202,
0.559257934999,
-0.014248611214
],
[
-1.340659228658,
-0.222031446727,
0.01745188427
],
[
1.190743081709,
-0.259731231473,
0.013254987376
],
[
0.085320884069,
1.131934800975,
-0.943036201437
],
[
0.234196802648,
1.279451890621... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_161"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3573261178957874615024080 | 3573261178957874615024080859303033079293702610323588307480962993607069863678735807285226039899306825629049498897320285462051277959340256463001328048021161 | 2025-04-16T16:34:13 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.949131 | [
[
1.6110489717271441,
0.7620394704915758,
-0.33842100313875584
],
[
1.0152944946460036,
-0.5117577064949344,
2.9298499140319736
],
[
-0.7888503845840947,
0.31423478659103615,
-0.2638533728189123
],
[
0.08554068250861026,
0.5531979471038234,
0.0147110483391... | [] | null | null | null | null | null | null | 3.346385 | 1.728718 | null | CO_1306438483024261895750780 | 13064384830242618957507805864164016787478929344122764922291847688648904737294917775056752520405587255616740580998066591267274889111153655025802309268157626 | 2425754324041774275124823728575404781890382491910223922116845465119466970937601090025148566177827741993677386128233019855710600044970212562608939139731569 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.012399089424,
-0.603954048579,
-0.012932936789
],
[
-1.285785773452,
0.263414950558,
-0.005376706868
],
[
1.203960227675,
0.250347238364,
0.027539375574
],
[
0.03437040696,
-1.265237893047,
0.860120133547
],
[
0.107790814552,
-1.3453838304... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_348"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3571802662821083336340081 | 3571802662821083336340081478472858237725181289994590020870315507274269028275036783541645787707192970197125512419484476971151923938333787206102491664738539 | 2025-04-16T18:12:42 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.011632 | [
[
-0.17066231906649368,
0.15304288751181672,
1.5790578817459833
],
[
-0.13339963451935027,
-1.2948172343146056,
-2.907395647194299
],
[
-0.14129617329096547,
0.5107279950847122,
-2.0070349901954674
],
[
0.1305816833377483,
-1.4213913314709834,
-0.440422098... | [] | null | null | null | null | null | null | 3.185482 | 1.787635 | null | CO_1226542480945736524266209 | 12265424809457365242662091856960835097741180533644812985910356237258318829699818976153876234079870069490792850038923750765200331481447663852877923670459853 | 4995157525979393671624566735665199380492340572364083054723313918516461383232481339036861145285183092299074526942212032341282005232322385533420609481338867 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.014393052993,
0.619818791993,
-0.052096793498
],
[
-1.216759343642,
-0.284586073135,
0.007519110309
],
[
1.143290748167,
-0.264574852885,
0.068663606011
],
[
0.039536570459,
1.501998010558,
-0.733610729989
],
[
-0.191554427597,
1.174037060... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_332"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3585789385286676653685757 | 358578938528667665368575723877265847790846496256555012799482573459338295243591362649398752663305738677542569292126115204098323739004288798389326298911994 | 2025-04-16T16:57:33 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.781281 | [
[
0.6676196397458625,
1.2786534100982032,
0.19399785373186035
],
[
-0.3785476770873407,
-1.368904415548495,
-2.621131630536719
],
[
-2.0830793379113235,
-0.5502762853125365,
-1.6794089090019624
],
[
0.3086909401123623,
-0.9139081804169004,
0.83925682929367... | [] | null | null | null | null | null | null | 2.981196 | 2.059296 | null | CO_4552642758355761628372494 | 4552642758355761628372494425969561152098514864530364307781580399371860222606100703340400203883890626357399190916743102294599913756000867708936000907727584 | 6180382082874410077076706646349735644943838731407048900133277706736734399335759753212353708658634656731855715333626364016816532224900692951401487323681383 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.019543757109,
0.597139507255,
-0.022460176795
],
[
-1.242349327609,
-0.274832429155,
0.01043725506
],
[
1.180949543323,
-0.236838645029,
0.032781023133
],
[
-0.025573013888,
1.332091305507,
-0.881474669318
],
[
-0.09993209672,
1.1560724570... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_574"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3617771298740625709322810 | 3617771298740625709322810147384086730518058135197492993124054923457680151652580200427951213326589020209873723912372111593976533910397318409354344820914355 | 2025-04-16T16:06:23 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.16499 | [
[
-1.1066012958913154,
1.1026101280727612,
3.6786281726866084
],
[
0.8152703206749943,
0.904023796720134,
1.936712459899993
],
[
-1.353000443398308,
-0.7368766465590615,
0.15925643875201298
],
[
0.842392998665025,
0.6854451307465036,
-2.177123360297692
]... | [] | null | null | null | null | null | null | 3.996576 | 1.740881 | null | CO_3816300746002166764685323 | 3816300746002166764685323699883350798277944769003306066316739861620571998110424556290806254953947804652627897104246474896748426618563917531924250361161806 | 5164677838946940763639390892407384704266781272908471699799599752668682216796560645628714028645278125165789074273994360606813618756509103785164928674832025 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.00978941509,
-0.588170833805,
-0.003192422277
],
[
-1.307554061194,
0.254644783125,
-0.031518725386
],
[
1.17271047455,
0.296445180336,
0.056389559101
],
[
-0.098098879674,
-1.165097182073,
1.021556252306
],
[
0.047400371726,
-1.22405321908... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_38"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3631132414443621309230510 | 3631132414443621309230510928167719768237745297214803586910654952226808939452283698583364672399747921878766701247005643494504976859872273216536170462099357 | 2025-04-16T15:18:29 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.688626 | [
[
4.073343903196177,
-2.579945075472767,
0.8311274940677781
],
[
-4.848387256593444,
-1.1105128796145551,
-2.739434624143902
],
[
-2.0212462728208185,
-0.45812911055286343,
0.1722249720747023
],
[
0.5682919004404842,
0.4318994938624265,
-1.0903252358496134... | [] | null | null | null | null | null | null | 5.678433 | 2.477086 | null | CO_5215903012870258987919930 | 5215903012870258987919930124505116686945281083121467806964225257509427463785235813906992835377667176255177571761226022419768925069864323423415096856860092 | 381859549006858180229556434569919634462603276650444719316701534261812897924511850312287231540242407690517732009763008875510921895299747860104029987693026 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.072908442552,
-0.50341403106,
-0.043084943739
],
[
-1.270773837383,
0.266775930597,
0.003038634752
],
[
1.251545229332,
0.210769793305,
0.078061403925
],
[
-0.126787473222,
-1.156870846733,
0.875908621043
],
[
0.084155969799,
-1.1744775358... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_343"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3642270010390230290908217 | 3642270010390230290908217552244550725254675942842548197515463118301226750491098436344295520722706299545295785608210324139684068124383862070253885187357975 | 2025-04-16T18:11:11 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.995492 | [
[
2.831169495016043,
-2.179960813102749,
-0.8178117342117119
],
[
-0.7667561706439778,
-1.1903295196163737,
-0.16021168427950305
],
[
-0.05026250268759255,
-1.1944231750179102,
-1.2601062613945757
],
[
-0.19613048857567497,
1.2979204076585584,
-1.562932793... | [] | null | null | null | null | null | null | 3.665592 | 1.886232 | null | CO_1307846416470274388910325 | 13078464164702743889103254217388880720901651773076149981425794143921138649464040261688856561393861024757578505877066006737815565303682166170501388496264370 | 11818837420789013720603369754388769747570362128112095874718871074692900681107717122351981819035920043357434595310619895479359578156392074125553207213881406 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.067024239227,
-0.552513342807,
0.01607399194
],
[
-1.284451240103,
0.288441460485,
-0.014138470543
],
[
1.196475355608,
0.276244067963,
0.041612519296
],
[
-0.007920920233,
-1.291359353083,
0.910045088704
],
[
-0.111140521793,
-1.130071484... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_119"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3669534753883436673057181 | 3669534753883436673057181714200676166883789134757812701795149539559232605349395982105132023802722675670294585054803511562462162527303486895148534165095408 | 2025-04-16T20:04:32 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.038675 | [
[
-0.8926174847491725,
-2.3599585772841345,
0.03556488194845803
],
[
2.5177255956064153,
-0.6965059582262975,
1.366684683730968
],
[
-0.2835202281714231,
-0.7294827666273807,
-2.506214000562834
],
[
0.5748823597363107,
1.3209527961398735,
-0.33695314497830... | [] | null | null | null | null | null | null | 3.152451 | 1.734334 | null | CO_2930309945845380474294279 | 2930309945845380474294279889635674602004223807577483388069385160504353663561167225786900250713221225512203997725861534360578273818003268311748527563265526 | 6303516767259168181265493550777478330161815562764394336504121194189949696094831848222964490895322517339235462654364299988533383786218493974804976424261634 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.019568433542,
0.595901350201,
-0.039781787847
],
[
-1.33566314785,
-0.259846641585,
0.01472408848
],
[
1.20155890269,
-0.255543733243,
0.074012752007
],
[
-0.044069463823,
0.989931731958,
-1.026428265345
],
[
0.070388053062,
1.273292272885,... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_573"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3663423659788752109954120 | 3663423659788752109954120159507985747857587647864589686031043313870184483967531042576944864369175505101556867672320813630923758349778334344412756352624676 | 2025-04-16T17:19:09 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.761048 | [
[
-1.0802063187951325,
-2.0463058023838427,
-1.3069371001518668
],
[
-1.9306367715195751,
3.374062619866309,
0.09992562464959412
],
[
-1.434402336708672,
1.5900595363157364,
-0.06995672197810121
],
[
0.04945571102014117,
-0.05146383352259702,
-0.1058342362... | [] | null | null | null | null | null | null | 3.888656 | 1.98879 | null | CO_5513284284959674630532730 | 5513284284959674630532730605191863761155489372410615502306535590892758954502497582305951575742281899081434866882742556341284521011942749394902209020895892 | 8235928785009233625510088196012769412805847983743507361680734252821801297349270450752680976603943315029278191664354987132085872999250814281765610871538534 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.028524681116,
-0.478597343975,
-0.01419226363
],
[
-1.369726229902,
0.19082559192,
0.025216016702
],
[
1.27385991282,
0.201624065202,
0.037537495884
],
[
0.064193293938,
-1.22625676684,
0.773659071016
],
[
-0.001952313407,
-0.999362274988,
... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_892"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3677605336067281887534771 | 3677605336067281887534771503630524226054119484439467868030676524249906126116241637988848540861342134400915058342251981748161007466219500056709832343557025 | 2025-04-16T21:21:56 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.820018 | [
[
-0.059692408630295464,
-4.690906914704764,
1.1605975860785342
],
[
0.5022237302287619,
1.6182492126143557,
-0.1750694855465707
],
[
1.6101477397869437,
1.4467549219186986,
-0.9126930982394805
],
[
-0.5543874639119082,
0.05006496331846672,
-0.555592206888... | [] | null | null | null | null | null | null | 4.832717 | 1.791963 | null | CO_1085166076491601309753260 | 10851660764916013097532606596392152837513047678529901518653512596657568535455549659170232931530528186560182080714488171696199878033453352757570513264705441 | 7624140099430726074684579480487637314556859697885550201661267197158618873369328862585359352881760106080896367055987065347091893846716009740664738719784540 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.020467400276,
-0.516804603958,
-0.021397186291
],
[
-1.295672119573,
0.215409145802,
-0.016433348515
],
[
1.141974705435,
0.272193637163,
0.052851257016
],
[
0.071463612372,
-0.980957780125,
0.993698432699
],
[
0.190438439729,
-1.5189569667... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_349"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3683114814045716510824647 | 3683114814045716510824647530646225909633138528305832879721676337819952228511123134078395224474453359319373867372320799894618290617270534991951599031424026 | 2025-04-16T17:41:29 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.75017 | [
[
-1.6050198354432956,
0.039710716397230096,
-1.0497596443355959
],
[
0.057734286337565624,
-2.986533897917172,
-1.0882070512205908
],
[
1.5064020580056243,
-1.0311241859091056,
-1.5903603803319049
],
[
0.8853156915346803,
-0.06839590350994677,
0.395102623... | [] | null | null | null | null | null | null | 3.179137 | 1.895001 | null | CO_9138137177393535710337808 | 913813717739353571033780830465114492153120215170324370773932388310519871165674134986059282773499859127716961610969962733495720692792003920088396562719935 | 7127527837640695436130260869880126356325655366021175920162855292709516954386251476445789882709124244646139814158121826715548312913348041658821261387228670 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.051882452065,
0.595569178465,
-0.012367181307
],
[
-1.240201700077,
-0.209819031393,
0.027700635399
],
[
1.107064668578,
-0.291131568855,
0.057914746163
],
[
-0.067109163704,
1.152881303063,
-0.965926053464
],
[
0.36080960627,
1.25469915592... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_520"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3693897342462614419987074 | 3693897342462614419987074699990318469752228094621291400659928286939487965157407085791583432634575930153205627095198047494172941185634922757242210132863008 | 2025-04-16T17:54:22 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.952998 | [
[
0.8430278060551328,
1.8431860090574463,
2.4452305279359496
],
[
2.923739189533438,
-1.2680816494177802,
2.0399535609422115
],
[
-0.5331998930343957,
0.36550461107795634,
-0.47390403282984506
],
[
-0.6888945439804115,
0.1440716679738542,
-1.36298723245776... | [] | null | null | null | null | null | null | 3.783873 | 1.870536 | null | CO_1095607285211936337875870 | 10956072852119363378758702050606197489887157037070073053228171154312291582771261748281126299654742796413133006555620251559244086379926509993153221893212463 | 11273803259301907626031031638106839594664650120109201641882139832441150070691488264055252114126251711751880746140089726052605030385819460790553704415017712 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.001985114139,
-0.646911376575,
-0.026345163302
],
[
-1.271935636387,
0.2861821918,
0.013338648813
],
[
1.102559751807,
0.330573493481,
-0.026397137606
],
[
0.133806904239,
-1.219475104461,
0.939945231693
],
[
0.043413304923,
-1.21905294947... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_318"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3709926111417803896425028 | 3709926111417803896425028056565268141630841447654535767691317685458972967158429765476612754478332715390076766611830955780587361675470364333320026480579140 | 2025-04-16T21:23:51 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.452679 | [
[
1.2403405721229483,
2.363065543038656,
-2.951976795118361
],
[
0.2512158275236977,
-2.1036034579076164,
-3.362106875991805
],
[
-2.0294942467765744,
-0.23306017583719527,
0.9480524448963437
],
[
0.08343179904913883,
0.9874526409778269,
-0.089200651610247... | [] | null | null | null | null | null | null | 3.979534 | 2.157331 | null | CO_8218091416329820049002170 | 8218091416329820049002170533897024687532975561677212557127576751802915275014098684116006048180558512869921301512500088205898516652537232109917399234934989 | 7823966322933407279647261784213707453343990164635848465552034185306058664904304588970800796380311100504159604847132038760251267752765295491361233876008634 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.006438153127,
-0.681819772082,
0.010243418133
],
[
-1.246996612366,
0.285996587019,
0.027399255532
],
[
1.179386563587,
0.295370496021,
0.013198669215
],
[
0.060621862131,
-1.53644981905,
0.707115615274
],
[
0.145871493811,
-1.009755234158,... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_957"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3723511037380070861736644 | 3723511037380070861736644158408756834582322004230973215212019130033363303626152076745797049426924435733068164395118256030005528862875897137434456691050096 | 2025-04-16T21:29:37 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.849703 | [
[
-1.4809452297567576,
0.016178156239510782,
2.194939514157434
],
[
-0.647731041428383,
0.3608380961309275,
0.31098550266513886
],
[
0.13875215439907726,
1.7061609122615606,
0.9329004594560529
],
[
0.6757628753383867,
-1.7544176203084623,
-0.44866082829293... | [] | null | null | null | null | null | null | 2.647871 | 1.446566 | null | CO_7701922910086764552818988 | 770192291008676455281898859317444427043800707527749114160972286270519668405899082052432107887715314541447411131659747384626002239959336819309225148393891 | 12897316309669027907970516866161190222792102281935289773815136481358109442419007800768801995342415811856130741927805751681917037197501404119952410700332242 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.049319997327,
0.595798208587,
-0.036264398581
],
[
-1.294771793436,
-0.258080527543,
0.012593070869
],
[
1.1679959528,
-0.279854581413,
0.056714502329
],
[
-0.042303064238,
1.471307095721,
-0.747870338088
],
[
0.156851656333,
1.220950647716... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_704"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3745265017461578295029524 | 3745265017461578295029524666958877338740921193131859046477638860433325577252034604938682245047803207263434902135431048861735659158548555519333198810069957 | 2025-04-16T18:27:25 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.068851 | [
[
1.9271745216439342,
0.1150626973859967,
-0.31392380892501337
],
[
0.6683638463615083,
2.0063954705553755,
-0.436237677524872
],
[
-1.5695735202819567,
1.485770147218076,
0.25197028598088156
],
[
0.10577202121529745,
-1.0575211362921322,
0.948902684844663... | [] | null | null | null | null | null | null | 2.175905 | 1.438196 | null | CO_1308694947690070008916959 | 13086949476900700089169594415832364850650032111318519950010077702781716594174990487691260014968511007091777087043803665700362729613898844323526703396048542 | 6787214437198692543805106237269359248667578086867781330139267807127873525780464559101974469064836953675927344804509619113096918830695987201551763009187024 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.033714891698,
0.583855584309,
-0.01196758906
],
[
-1.291993061322,
-0.293337783396,
0.014416111732
],
[
1.180176423239,
-0.32077575364,
-0.006543735359
],
[
-0.048975654091,
1.187532551146,
-0.97923126288
],
[
0.05098664743,
1.415969603796... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_910"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3739106506518510954263985 | 3739106506518510954263985392873972594863297339523931873969223294376624306576373142600059568291244703539346906712818453284499006758254741607082538092655937 | 2025-04-16T20:13:01 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.033622 | [
[
1.6770525681839317,
-1.2002435591415115,
1.9507897234637686
],
[
-4.7427524867246165,
2.2927679306277304,
-0.9012663031405052
],
[
0.8175553148423238,
-0.7078388217905638,
-1.436306625271026
],
[
-0.4364245436734885,
0.981316931790693,
-0.874574377214033... | [] | null | null | null | null | null | null | 5.344415 | 2.168229 | null | CO_8326409230947683857108451 | 8326409230947683857108451275316188199539682426113980276886918401259620941662980622574842044094048153459302034305005852923527238839306533308585225887725924 | 1736592690477454406411973181513473104979145543060509084015639546359175703822652431239979880845559042934202974353445530626674224761922041894358519033541506 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.01709301041,
-0.57401632136,
0.015661883116
],
[
-1.21851740403,
0.253261693692,
-0.002314993744
],
[
1.12570958024,
0.303146292524,
0.034365847305
],
[
0.079531484854,
-1.246002718595,
0.932776533276
],
[
-0.037759227488,
-1.274028202024,... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_615"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3754264543430622544403035 | 3754264543430622544403035199351212450726509980420973216499848206102938347522166193475249564594429461930212766584500246643084956764054037184915461237254529 | 2025-04-16T21:14:40 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.83142 | [
[
-0.15522300970790184,
-2.722570981987243,
0.9839861824514224
],
[
1.0458188724118567,
-3.2099403333682552,
-4.080871303728946
],
[
-2.4791309424717984,
3.1356564246905676,
0.09650482407418226
],
[
-0.506735912565519,
1.701411719681025,
-0.618376365382362... | [] | null | null | null | null | null | null | 5.296316 | 2.700531 | null | CO_1137768917565103655747712 | 11377689175651036557477129414016600084926871013377124727916738985383627640390899028910350638067972487197456928623734359369144933755658451011233066788336879 | 3978663021733082040554376268328351106773768487025109187533765175663412850099351765719258514414472767667214464125458175947114587482008993659542234357715075 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.030466433522,
-0.546183348264,
-0.009479948126
],
[
-1.331586010904,
0.240574964541,
0.027488108144
],
[
1.220260164687,
0.239231306749,
0.019121268103
],
[
0.160294816587,
-1.417558869246,
0.739578460074
],
[
0.089498454723,
-1.06036546455... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_477"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3764102402915378685719104 | 3764102402915378685719104726970090031710124290038952952128038705711544211665221951643882987987421082815392024715946360326251186731088650610431871168599561 | 2025-04-16T20:58:52 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.079166 | [
[
-0.9467140836818639,
-3.626262012666302,
-0.008729481627871098
],
[
-0.7246984300145537,
0.9661717963278147,
-0.46365612756730257
],
[
0.4608947028304026,
-1.9789288342882543,
2.261323122485553
],
[
0.8291638835711281,
1.9632069595102026,
-1.181599755356... | [] | null | null | null | null | null | null | 3.747815 | 1.8252 | null | CO_4868060543836672521359975 | 4868060543836672521359975605380367347171179173829977992960476311120724552696656971923901547045555045586694582974961379055325552018434432053518987118143631 | 8093379313264782105581226748019116961623900274391307889041522914530398747564932396526490406702680810405271093822617831435444448667468178741303641737176994 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.029371660105,
-0.541420335307,
-0.037373869578
],
[
-1.276861024463,
0.237367975179,
0.013087360914
],
[
1.174275492041,
0.246098830354,
0.056214356091
],
[
-0.04805630017,
-1.347997235049,
0.818185877678
],
[
0.078825825023,
-1.28103083642... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_595"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3282116218315724456485410 | 3282116218315724456485410751169502113229808489878282889113563546527745613660126701115621022611327778949237706576327173426965674331219984748815069964815135 | 2025-04-16T18:47:54 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.084408 | [
[
-1.5459867101536668,
1.0952341156364143,
0.2416685469879633
],
[
0.1625072643082731,
0.8685690693960443,
-0.48158072998055224
],
[
-1.1053666555640735,
-0.3233174557228528,
-0.20025125611559919
],
[
0.013374341807817337,
-1.3109412073875089,
0.6141378789... | [] | null | null | null | null | null | null | 1.909978 | 1.276135 | null | CO_7867804680776904197851195 | 7867804680776904197851195436253658918334611593317260318474377627964056911012267016626596282371955966512615200659532264601051782306739041199469151022708292 | 11091050600766528915937105895133878474807403267325484226815272516262037596521412767249330736846790984151585441967985946106445805982349016203133781992265075 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.026319021048,
0.521154959758,
-0.037234703749
],
[
-1.374606589389,
-0.237579064818,
0.005118588615
],
[
1.267657010664,
-0.214353948543,
0.043394417953
],
[
0.055456226593,
1.319011502725,
-0.845679679187
],
[
-0.110421604009,
1.1078381268... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_657"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3285628266125904038181885 | 3285628266125904038181885544650704704795582880908298862549814351137516010538337581124861542874718309329119959578192728656100954623217352115053213567976791 | 2025-04-16T21:37:22 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.178883 | [
[
0.4267709060626873,
-1.894322220445433,
0.856004201692365
],
[
-1.3007893662483272,
0.15165456205900252,
-0.10641551826156162
],
[
1.603285742867132,
3.4297141276843064,
-1.6283384481466692
],
[
-0.8573247262441691,
0.9995149680331691,
-1.501276353054548... | [] | null | null | null | null | null | null | 4.12128 | 1.749538 | null | CO_1001465633387767993631519 | 10014656333877679936315194750724101477177507035932875124442218468215001465609270131460867640793305683450116865405292163221328533194858105046285841203611607 | 11625958664425136507848623392768188904038163843719408327235984315792417494352149193797465516211411565576818897103188663416742527570657835264551375148670860 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.022348634757,
-0.508574344398,
-0.03808020575
],
[
-1.281163309487,
0.231073957226,
0.02548318722
],
[
1.172423825918,
0.228391610721,
0.056702435237
],
[
0.165516791719,
-1.234923631208,
0.856030175484
],
[
0.096704133155,
-1.10062903444,
... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_823"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3313584537402087767854078 | 3313584537402087767854078903728815748629609299546067597737565904146070410900663205770955108029253240726536927159710562309530159457048682844459769087376168 | 2025-04-16T17:44:41 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.845562 | [
[
2.2744661837755697,
2.1001706634484143,
1.3774582695127529
],
[
-3.4952420695253728,
-1.216856095414565,
1.8878849323983622
],
[
1.2318881934044124,
-1.4872139199743684,
-0.9257306811837211
],
[
-0.9327685781218623,
-0.20132149698663498,
-0.7025269855346... | [] | null | null | null | null | null | null | 4.154704 | 2.211628 | null | CO_1008320286937815168302283 | 10083202869378151683022839070713294397954244881610302354851643268837669867239265792431119616900175950550122827579373488294385104859070864369170362085353807 | 10608117461606051920245261261056937200999261560452092944041573068477956457156894134154464679483957440656893363944049681647027943553674474379376665598307595 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.013719004357,
0.539703645571,
-0.045977426041
],
[
-1.24502708112,
-0.257938468808,
-0.010407314954
],
[
1.158565656631,
-0.238339500259,
0.073455700273
],
[
0.191402514417,
1.253013890214,
-0.838625235901
],
[
0.017967408981,
1.2545098782... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_93"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3365724660372511233063632 | 3365724660372511233063632806531564408835462501082777098006900739583371974257297313269050554709334158675527442051087196245921253179869597687958355173368618 | 2025-04-16T21:13:40 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.887921 | [
[
0.48263215268426723,
1.5770402782171056,
3.6593198748502793
],
[
-0.5290207747872248,
-3.9716734253908847,
-1.8121710228618597
],
[
-1.361803183298494,
-0.910046170385639,
0.22130927865946243
],
[
0.36996068834898294,
-0.17753948562853705,
-2.18550922794... | [] | null | null | null | null | null | null | 4.397501 | 2.20345 | null | CO_8340881826269912795430806 | 8340881826269912795430806624383353798639164937566292309455351175186693715812362415418534424379044635988588658478334038126669936412067604726838246799390947 | 7251990002354949764815981534922409379610861697152372874173624669819674543236234565200561365796711988593428755877023152968166327497603275063254882732319032 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.002496612022,
-0.557099380169,
-0.042701086099
],
[
-1.319293914922,
0.27199387435,
0.009786512712
],
[
1.226231702838,
0.240865993384,
0.056644868799
],
[
-0.056307748038,
-1.011343150364,
1.023212434437
],
[
0.117810305366,
-1.2411090241... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_517"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3383133265544611799876245 | 3383133265544611799876245393485605947231013339752224711490275952634938569105367650115187512274661741712981521703106202558468333362562776973354438161905105 | 2025-04-16T15:14:03 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.960626 | [
[
1.6370756276485419,
0.2140138575169142,
-0.5253691459055986
],
[
0.3991389504999011,
-3.51703628734604,
1.0906822671518048
],
[
-0.3596999207509121,
-0.31489518504427455,
0.029388992736698615
],
[
0.0644254808965692,
0.8483874739606966,
-1.84621878128390... | [] | null | null | null | null | null | null | 3.703842 | 1.639043 | null | CO_6454048341574304810173474 | 6454048341574304810173474317235653281226691317980551972575096278731476008053992329516939231796725844552711239289860371494423917648448664990967571372131222 | 2725866483224865036812827558174222284097985632438059479844265162739184409370572053470395839506795454888078494984322755987557947297117334536895099533897750 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.027465254938,
-0.607288710888,
0.000536875688
],
[
-1.27223478048,
0.311502312425,
-0.005650329008
],
[
1.144719550151,
0.309530398294,
0.004738056007
],
[
-0.028320403206,
-1.257528369058,
0.95995114419
],
[
-0.041774219343,
-1.2116035176... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_571"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3398529352934955117754428 | 339852935293495511775442839767592427018586564365764398082126240212118142716062252550122602689299062344088391620501263972290580576619357438672381858940643 | 2025-04-16T21:09:01 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.951041 | [
[
-0.6073668484980231,
-0.20388890754908184,
-3.265492966156925
],
[
1.237939703882826,
1.721462261123752,
-0.6258855181510379
],
[
-1.1344561300867042,
-0.6744429725774866,
-0.42511913140628865
],
[
0.3070540678822989,
-1.6561390683428354,
0.3621224797295... | [] | null | null | null | null | null | null | 3.327748 | 1.871957 | null | CO_1172039578355039923377851 | 11720395783550399233778510573562852603187782900816117811936663471951595750250890061600449014854093048302452787221689325337896525883355016106338508289357851 | 11735156222707691161095665021867199980537834267998392987263544204515754952526131253942883717964395717000639023798938955789428423781877069730509437953380955 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.008742793572,
0.536469920535,
-0.024171422197
],
[
-1.338477287529,
-0.273251420246,
0.010344753719
],
[
1.238122572843,
-0.218866884783,
0.044474040444
],
[
-0.016708946445,
1.269780014575,
-0.916634903545
],
[
-0.100178372569,
1.313480300... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_737"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3399690904401402666614433 | 339969090440140266661443336528346586212821273044444842203148036114295634802458213700818326347665353793501254837710552370815267201397496161982942125477677 | 2025-04-16T16:22:12 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.764872 | [
[
-1.27833050535231,
1.3572863092668155,
2.290928971219142
],
[
0.6801630839270072,
-2.439879338997056,
0.6007992053307518
],
[
1.1485033729695906,
-1.0383916624329195,
0.13091665904890476
],
[
0.8410147760294931,
1.5937094796816074,
-1.8773225499690063
... | [] | null | null | null | null | null | null | 2.953762 | 1.834623 | null | CO_3810110025696444983249727 | 3810110025696444983249727665036839336644478143720186994800452064915102182945630442925483220398352382655867626544249703944830866917232193696122721735763735 | 10646209497597595593454131909608177583203132145661891329311893235590783750599984443590092088482500701292184243552652475772091928469897291127818425626078459 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.05893227463,
-0.60547069488,
0.005080748792
],
[
-1.349318404133,
0.268391373543,
-0.003505645077
],
[
1.160843973897,
0.341688467181,
0.017776875919
],
[
-0.042814786439,
-1.349778968444,
0.929987112365
],
[
0.077775316381,
-1.139717407459... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_974"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3406042459858209450844487 | 3406042459858209450844487175155358972083031811229711919802065896770078991407400200748042984696579197611020178335394877105324434205657660009905032811124746 | 2025-04-17T17:35:57 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.67262 | [
[
2.236910625440975,
-0.15067605333014708,
-4.1786749821715645
],
[
1.4464288465531843,
-3.8284114165168153,
1.2430996381655117
],
[
-2.6152434712059023,
0.2044881084178022,
0.47468072673484796
],
[
-0.3697692743909673,
-0.4888490441234891,
1.2598169641894... | [] | null | null | null | null | null | null | 4.74213 | 2.174672 | null | CO_4455799531249052837147669 | 4455799531249052837147669768985903759350006676333402576457137144837099241749176824341130489007290950952862353139404893498409399306023652554501421784343715 | 4726869702498529970286998654393056377541005010397374192754232161267165532141007790653492850839810528956996001738794463160669394489311445036761377802496443 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.074615642129,
0.558587217481,
-0.019475688408
],
[
-1.336463168128,
-0.257525595058,
-0.007696818391
],
[
1.293936902814,
-0.199587217587,
0.040067590166
],
[
0.041567530236,
1.069544835942,
-1.034365081321
],
[
-0.113818353147,
1.35859519... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_192"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3442326862920818499871026 | 3442326862920818499871026817804193756849385122844812810070837523706267657347487067589788763775871233114265414237169839880590989557569267949559930776174339 | 2025-04-16T15:43:53 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.241746 | [
[
0.6189958078570393,
1.017437067866516,
0.9279930185242603
],
[
1.2354752999188674,
0.3545429669535106,
-0.15993510038567443
],
[
-0.5049418865416645,
-0.03791433167899536,
-1.3327128094915104
],
[
-0.03078122879176532,
0.05616185939320066,
0.191337909379... | [] | null | null | null | null | null | null | 2.364275 | 1.16661 | null | CO_1751107791178136918298162 | 175110779117813691829816213253462216974057845471128952725885384764346249437929013945186540084609333409733527088781533750024617636819018371821585421904195 | 5491254661929514659024680489599962345729932344125028563145806445320683882226395280496145266688993424130808560214071358503645422945005385180576975624154421 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.010585216768,
-0.615981645012,
-0.01454612597
],
[
-1.28892545036,
0.264747081072,
0.010109592231
],
[
1.164769595022,
0.279599732205,
0.056842915013
],
[
0.084646997255,
-1.198887483429,
0.896929985674
],
[
0.16591293606,
-1.37847920061,
... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_287"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3422919773568692875282910 | 342291977356869287528291020099488533160357721372348848618564021127381712404195477076852226050494340541995289372565109868525753384126832790607806545790412 | 2025-04-17T17:56:16 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.931767 | [
[
0.24109306153215132,
-3.1935296376128495,
-0.023712396472096126
],
[
-0.022154224469323528,
-0.5003541951523433,
-1.9648870590541825
],
[
1.7452776076678829,
1.3924775668322584,
-0.5153193606929183
],
[
0.3767950952249822,
1.957808108500945,
-0.797116503... | [] | null | null | null | null | null | null | 3.202705 | 1.955562 | null | CO_1230102723481133997797176 | 12301027234811339977971764820753257517341391748280735399762935750903795675920336515371686640326334933897238337968328453771464029088321563097951420660114116 | 612620052838307068372023777663361732273469580561516666856744793140324231286205677048970740811001230792612173552146142972266781450450478408567860200114826 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.030036836079,
-0.565394119973,
-0.021927279144
],
[
-1.271096992416,
0.253653337169,
0.002087663022
],
[
1.119374084636,
0.280184995487,
0.076808961203
],
[
0.003146151127,
-1.374739522569,
0.821303989822
],
[
0.344477390454,
-1.30905940919... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_988"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3428854204348298034772087 | 3428854204348298034772087350277503129920960010571642248825860185421340934629780838449130658280312111085108429839196356200418398077689693921269471542766429 | 2025-04-16T16:32:30 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.124328 | [
[
2.2950774726883147,
-0.8990626762209539,
-0.10222152328193754
],
[
-0.3526360165094889,
-0.9418862936493492,
0.355937392123553
],
[
-1.4942434972475607,
4.100882610680302,
1.0807674413951778
],
[
0.5147731199641027,
-0.3344393420404618,
-0.65796371538346... | [] | null | null | null | null | null | null | 4.49645 | 1.813326 | null | CO_7783379051694100258258030 | 7783379051694100258258030311837911021642606853522190327043575940917833606469894261847916216520315373391782089547602999827330493943780104282181883242838882 | 6064129794574045422456416415046847421138042764377329182287291547337198150678631863454717743125680557491479163214030521940532102355111422461527933466657236 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.057678395615,
0.538710820102,
-0.017649320449
],
[
-1.309324247149,
-0.275676343995,
0.01627153062
],
[
1.265107115259,
-0.201726517615,
0.024100802333
],
[
-0.121756043799,
1.2236098415,
-0.854435857398
],
[
0.032993230077,
1.199339372092... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_835"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3472998420941242030509121 | 3472998420941242030509121055453995805199172848382603681947054552960446496138691213732547492165116074635056892038430948219168231058902575871144165380508155 | 2025-04-16T16:20:59 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.138935 | [
[
0.42928766379193223,
1.5834399864559887,
-2.749450570571286
],
[
-0.5839942067910738,
-3.0737756666970397,
0.8344864701289915
],
[
0.5372235224485118,
-1.8820734897305702,
0.8354642234589729
],
[
0.21599338791589293,
-0.13956420816463383,
0.4873718334058... | [] | null | null | null | null | null | null | 3.238134 | 1.73612 | null | CO_7616452073908168342427497 | 7616452073908168342427497740694249045033662350579737502273429057553922521900536588504914317154353188309148876073638758721937224346887637693675595285612341 | 6288864930739510423021325296458844289791408312695644643940317160176283654551579565265617373156891665089809450397976609015142043212473098887454479188527512 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.003696740284,
-0.56149373642,
0.003694324326
],
[
-1.312471638773,
0.265119101652,
-0.00380667484
],
[
1.172574815842,
0.328059216201,
0.016805219074
],
[
-0.020870351,
-1.302735924905,
0.779492047869
],
[
0.177043640293,
-1.040436407477,
... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_495"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3482721081837323451166040 | 3482721081837323451166040621887647795628072669041866644636514965058856589980591131923214185466622383222633492704786894917991093069169280224127538915702958 | 2025-04-16T15:42:34 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.693152 | [
[
1.6248733359773846,
2.7935078879324458,
3.079491882860637
],
[
-4.336244903058753,
-1.4321520703334825,
-2.040610984048985
],
[
-0.6538485028514232,
-1.1788292863882126,
-0.9653279490065015
],
[
-0.8903137494960816,
-1.345941189741639,
0.0363096178571628... | [] | null | null | null | null | null | null | 5.001817 | 2.255424 | null | CO_6774388121756867575292479 | 6774388121756867575292479913396838368655140618600273454407113457875800788839262798907638134415834159854750154692146448387098887292413903366795179196659416 | 5706948669591257562895000886908103782247447046970958940107042267165748567428043122659402616586195336768611958860092454954730005851627991839699377348747821 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.004448541246,
0.578754459495,
-0.034578959723
],
[
-1.198998993082,
-0.245967834439,
0.004300836984
],
[
1.151031946058,
-0.255289885238,
0.036898073006
],
[
0.182158654262,
1.409279636134,
-0.774849528458
],
[
-0.11559592615,
1.21701430450... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_730"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3493256957063647138929064 | 3493256957063647138929064812935196063267699204208313104561415437553311810146642524515184862423574614327581485618817273540974754037362057289487015425639855 | 2025-04-16T16:49:28 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.990119 | [
[
1.5075313947051847,
1.192968400159982,
0.5731845725539113
],
[
-0.7719969531588489,
0.1325475805859955,
-1.3708147678567293
],
[
-0.9445651383893642,
1.6370089675539856,
0.6052505703517944
],
[
-0.2061051604208805,
-0.2768747480898226,
2.0725689443947797... | [] | null | null | null | null | null | null | 2.653301 | 1.647836 | null | CO_1031581610481544212024372 | 10315816104815442120243725970985881240601163668044721431265636755534589416627832885007645995839529270946381617513221243571731413997042708290622037044361919 | 9001798455101969106908085060379469977245200676868288471586821560424566013114666858223184942445780793025601895981702157144737767944191434425221576370769753 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.033382327153,
0.515719003987,
-0.024663058631
],
[
-1.325210762237,
-0.247771369618,
0.017365874875
],
[
1.221129219573,
-0.295188549759,
-0.017030526964
],
[
0.012796376364,
1.109621878165,
-1.017161546798
],
[
-0.002112386922,
1.11055957... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_285"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3502296087505033358729200 | 3502296087505033358729200142872130975043067355169019279137987635131178631331268479872961477949712657314192597067112310408580267958478290224565100728274406 | 2025-04-16T19:05:56 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.896992 | [
[
0.5708017413883968,
1.032429175966161,
-2.6895750059826504
],
[
0.9873956828766443,
-1.8409494374981754,
0.7666185030573125
],
[
-2.228493627138054,
1.518666492794554,
1.3017570630099706
],
[
0.506560582950417,
-1.4601168176311825,
2.6094863504514647
]... | [] | null | null | null | null | null | null | 3.032814 | 1.920201 | null | CO_1304762561236409302419471 | 13047625612364093024194719052199024716714881820813452241657615909989464827996759671941644674288514872160231867185562645961808555165788272922898448969688411 | 12519716254476762130364855471197589365284002426537410413503608895208971885885738391930828875160092202302607389027166944679216532730497058636436874834960146 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.043394968985,
0.613345881924,
0.019261926001
],
[
-1.261070811267,
-0.289854645866,
-0.024749751882
],
[
1.167159067708,
-0.282336807699,
0.053132999486
],
[
-0.066342374062,
1.283890308654,
-1.008266486609
],
[
-0.069493108869,
1.29398188... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_85"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3517200235875629716258732 | 3517200235875629716258732636078123861698812011824695097576642527936372415795142136533251886611239673953085120695480576596475250269226836501459595670981099 | 2025-04-16T21:21:56 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.006172 | [
[
-1.5904504680684115,
1.3247299034511746,
-2.616753338792344
],
[
-0.5366370862787415,
0.5511760218713183,
-1.734256842021074
],
[
3.2011556922078643,
-0.32317752193965255,
0.26596086881113956
],
[
0.4893945962574373,
0.5330636488864094,
1.788414499791537... | [] | null | null | null | null | null | null | 3.336441 | 2.106113 | null | CO_5576649226505946786514512 | 5576649226505946786514512771735997116165779113959109874634790118696361030330637015286266568251532705293089417546308884059980868333564461648664485589691002 | 11161264964001110157389908180645607993282881020868947900998609552088159436079030704013754766229324014870399533593621741102793463177927745342497926268627268 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.030268254325,
0.555767083177,
0.009455913902
],
[
-1.268608943275,
-0.254644309035,
0.012877151562
],
[
1.108294565705,
-0.303269390522,
0.021918437069
],
[
-0.061360506266,
0.967405680749,
-1.066503814124
],
[
-0.032595058617,
1.3526814428... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_515"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3526785775425744218238294 | 3526785775425744218238294019193687600275115357304971315745255225396246287865593264927876874523665522238394894867571291108156806427458005390464685831146669 | 2025-04-16T18:04:10 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.900851 | [
[
1.599795604899167,
-1.9983451027727088,
-1.49513618855586
],
[
0.05158467164502765,
1.9876025294540114,
1.5239135497447907
],
[
-1.8216354870173415,
2.018733939570556,
-1.4400583727637446
],
[
-0.2062997449985606,
-0.4883017191146735,
-0.6058718627828547... | [] | null | null | null | null | null | null | 3.076916 | 2.071048 | null | CO_1333877651438439928628443 | 13338776514384399286284430242597615756605409065331618248372089673839241310126221866011667870255256151240096528046033305463033204121195883370050075020731731 | 4161776769238187247944956919057068221585819046720831538285994828782992311947458607109533087314979729021371749288449326426799066664404772448266725550365161 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.038673747322,
-0.594409126275,
-0.030365998014
],
[
-1.205944780728,
0.276405998838,
0.014727820185
],
[
1.161719273232,
0.225824328774,
0.02456516656
],
[
0.035758958719,
-1.165336192848,
0.899586871134
],
[
-0.113211532507,
-1.2729018533... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_478"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3520940896083349502955540 | 3520940896083349502955540756907749396338735252800386011948836415126679776782856983579246895644724320269598642600258002818554336118391852537411351796336857 | 2025-04-16T21:38:17 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.216029 | [
[
-1.3993892093867881,
-0.41435395778721124,
0.17770483575677354
],
[
0.017567288478832842,
2.1909846722877497,
0.7187076186602575
],
[
-1.300513316786334,
-0.7954690968247193,
-2.550915729670983
],
[
0.23660797077871962,
-0.6170367914187329,
-0.4540125054... | [] | null | null | null | null | null | null | 2.971746 | 1.49954 | null | CO_1277951471796056372079773 | 12779514717960563720797732475157296796598620123173348985715285071600051153024850604217938956767940444313581003487647960271440826545174631756917686795432361 | 2058130200304325948944724850202700156927866263314439922906644011855148692690102113158226378572692402840880751110890634413676023912439001753606586258182739 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0467948753,
0.582723832623,
-0.033905031581
],
[
-1.314444916224,
-0.261663611727,
0.013649952287
],
[
1.199026851087,
-0.270921590912,
0.065222356404
],
[
0.025893828899,
1.220026571417,
-0.924556283421
],
[
0.073030464785,
1.387731929723,... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_498"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_3551332688754732892191903 | 3551332688754732892191903239021343969607318342875997858796032429299859638405375467556362634608719891592427758398314010995767863593091344092044237830810230 | 2025-04-16T16:45:12 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.77172 | [
[
1.7141267730094425,
-1.6899482748907868,
-1.8757099018898482
],
[
-3.8179381865682642,
-1.0258922317971366,
-1.9086394027955316
],
[
1.287522455518024,
-0.16873584644399794,
0.10479113837573262
],
[
-0.20223566834387968,
0.8186962908507096,
-1.5286111182... | [] | null | null | null | null | null | null | 4.38999 | 2.088764 | null | CO_6375047425602194903646836 | 6375047425602194903646836834279725286983750398801677911279759106884804816345920934923420468816177249975046834090392268017406258975666939430274136873788866 | 11829022186338582202826852041904555884923271551882955521712600949357712548456256571445008556641576073533924652873687268404658550549834489208431904898963281 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.044682785563,
-0.580955964729,
-0.014749385109
],
[
-1.172013963981,
0.303276291733,
0.037909139108
],
[
1.128077437572,
0.214076637879,
0.044053235916
],
[
0.051866869807,
-1.312515652824,
0.855075692821
],
[
-0.226219670777,
-1.104010585... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_111"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4014436315101214078295288 | 4014436315101214078295288458812596002624567328845872770327933420550490531522804603766576889929396073086786050611301693823450726119931551631028589808637901 | 2025-04-17T18:16:17 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.884448 | [
[
-0.4887964745299407,
-1.1185039049078636,
-2.26874708476331
],
[
-1.261060797772136,
0.44031669257723627,
1.4481640491031864
],
[
-0.09331055579523909,
0.5558494176282879,
0.31459441810966526
],
[
0.4853489934726219,
0.07970402390771515,
2.21494538943132... | [] | null | null | null | null | null | null | 2.576274 | 1.553797 | null | CO_8150965767423315849021949 | 8150965767423315849021949768608910772756271281265041698945896702285122546438428824143697830320262127861811718831023152507306248055902610221985623319353181 | 812793076668218347538625124488750799803935317834615373315214691283885275400108271541997480371722729463627045741268658664892430748033099589359910926963408 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.035182059559,
0.618608373563,
-0.024360406834
],
[
-1.295441811753,
-0.252576590121,
0.021880036848
],
[
1.184097831691,
-0.27117727278,
0.057118713924
],
[
-0.036524623595,
1.007895281385,
-1.129365888898
],
[
0.181753515814,
1.48262751009... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_873"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4014544118985788485449288 | 401454411898578848544928856287203965410123741118032332754574737604441176754660195745957968777419692029753558334661677573568060912662508799053883958092810 | 2025-04-16T18:54:58 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.238108 | [
[
1.2922697724483372,
0.6228684551374188,
0.21569189641502484
],
[
-0.4052092328966914,
-0.06920043411959619,
-1.9834082158707707
],
[
-1.4924101904834337,
0.3225871700288968,
0.506729931039888
],
[
-0.6167413019985147,
-0.9594762954814261,
-0.309398019131... | [] | null | null | null | null | null | null | 2.02556 | 1.195131 | null | CO_4307417910367215188332186 | 4307417910367215188332186005446743150640503797519287110778985139188246699016386446635853723666420097859330192513820572647516147774678847963215084222184325 | 10271805167532475242107774921491438132269808920612302447138602401623632914392860374718958989741379670268847534529236432503433417256742354170185364959194019 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.01412053768,
0.525857476594,
0.00049955102
],
[
-1.329800836375,
-0.252969559557,
-0.007761138029
],
[
1.214674268139,
-0.273693562998,
0.04945316652
],
[
0.133640174573,
1.345646420346,
-0.73390518192
],
[
-0.053294424626,
1.148755362378,... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_204"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4002238335494829414045101 | 4002238335494829414045101669999482430223061813501460133373070825268430202464619416365126992387586876589548107919226338946240428032704799438404719745707883 | 2025-04-16T15:18:29 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.380315 | [
[
-0.13679259839011557,
-1.63954450747916,
1.022595758567437
],
[
-0.7959340268322539,
1.8911999360243812,
0.6333849740650727
],
[
0.08627705250350858,
-1.1270262890587146,
-0.04671907055982037
],
[
-0.5601255146994585,
0.8038292809119362,
-0.9756061473045... | [] | null | null | null | null | null | null | 2.1474 | 1.161559 | null | CO_8425612300833578556253301 | 8425612300833578556253301391899350497034998428083400325481083100097697610116438217002366095061615053633070947626281516828099749291411937059919914365846448 | 12922207852960407095733077261339724397785034879233562485296000090837487834755931804960952277354539169181761409759745445478938297570647174202788257021168387 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.028526306484,
0.568628716881,
-0.03128244871
],
[
-1.289360716931,
-0.250759508799,
0.003589893107
],
[
1.188190471254,
-0.244273600232,
0.032600402408
],
[
0.152011211784,
1.16583859444,
-0.8930536029
],
[
0.093785975968,
1.176620200515,
... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_378"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4056934145478763984266054 | 4056934145478763984266054776208688783574655980333940997277702864287748870133547417745325409933228639664262366066553040609007241501207673858578031137161935 | 2025-04-16T18:11:11 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.965523 | [
[
-1.2247012619255395,
-2.1512633186413583,
-2.696801434030057
],
[
0.9523760550136234,
0.9288224721572351,
-0.374448235433373
],
[
-1.3886493030884914,
1.69618090123669,
0.7289442391888956
],
[
0.6736847833749209,
-0.48966359019139566,
1.1225503710055973
... | [] | null | null | null | null | null | null | 3.660678 | 1.782864 | null | CO_5756914442376596373087159 | 5756914442376596373087159203935151337026037804677562263110197102027181888774887703397679294526831409827354929265604055974976576912463503179246663848200530 | 5348752613802709378338459623077540370176284855390586079804190770292225093685384957778913410544131627036622552683070068322675248262310781756525519542392090 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.047538496452,
0.546739703706,
-0.01994255178
],
[
-1.37301588717,
-0.247537506097,
0.018689872146
],
[
1.257994704153,
-0.252047012739,
0.054355200365
],
[
-0.075661561906,
1.062084684495,
-1.031728000793
],
[
0.127453948697,
1.307211247334... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_142"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4047921861638043240657044 | 4047921861638043240657044353309134254584663198986695993850288049693690472239808960642756040087014543294704773957572941598338248353915013642619324801061359 | 2025-04-16T20:58:52 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.135248 | [
[
-0.2787398072995816,
-0.9074510824203538,
0.1611212924110627
],
[
0.8107164115445593,
-0.9266407004166992,
-0.9932976911863673
],
[
0.806630741788026,
-1.6783306979022092,
-0.9355605631102633
],
[
0.5673561257037907,
0.878911060356371,
0.2649457515011889... | [] | null | null | null | null | null | null | 2.08392 | 1.477161 | null | CO_5860071835592974587381145 | 586007183559297458738114596968825865716747982156267012166880195899128976043243261191960060724230308072227523672448904247701969424617390902376820925679667 | 7935229206622684839165819207153932423255508279406448970626198498032904453735653656131805153991998667487161540925206545415025557787630129737294510201078491 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.011238557164,
-0.56713652243,
-0.00498529734
],
[
-1.290110187873,
0.253747298193,
-0.012000316025
],
[
1.146784618469,
0.323897695544,
0.024080071445
],
[
-0.077608080028,
-1.224241141878,
0.885358150581
],
[
0.051517220564,
-1.41189360331... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_683"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4062872221279636358544593 | 4062872221279636358544593990125264618656818847074593979649566018063389242783944409242356579121875759093489243676863036038792023261176312807157640614990580 | 2025-04-16T21:17:28 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.877325 | [
[
-0.8198391373705844,
2.1276318166503922,
-0.021467392195011994
],
[
0.8202931474967323,
-0.8152914410102415,
-3.5173115402990347
],
[
-0.7990813370519422,
-0.1329709019914925,
1.4051671883993104
],
[
0.8730243707131347,
-1.2659242919625733,
2.10994831494... | [] | null | null | null | null | null | null | 3.702575 | 1.897453 | null | CO_7305975699952314295995339 | 7305975699952314295995339357090611635786326901184553852269518189204880672987991537339903200288182254389641388254442904656414672900282938512484069946026328 | 8413553745113749505789838416133137748679915042894401306516018067407861137789313984238555102726393179859408058612549978048316229331459433614920090939973259 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.039969865104,
-0.519693659097,
-0.028926166813
],
[
-1.368897100643,
0.232475375294,
0.017570506382
],
[
1.244577112313,
0.242487141761,
0.060350244408
],
[
-0.122735512834,
-1.093659394766,
0.810366153592
],
[
0.2778300432,
-1.186916551187... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_208"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4088035875174484529268176 | 408803587517448452926817666794621033760907331689941282655479590935011490683970511335709821121741088349442438928645741905627427648617036435392253246536365 | 2025-04-17T18:26:41 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.653601 | [
[
0.6613523575506016,
-0.9563825158048259,
1.303487383730628
],
[
-1.1274828120422746,
-1.978743489214895,
-2.8883464614416416
],
[
1.8997570839387208,
1.9251252427509837,
-1.0599363879430403
],
[
-1.089720032900243,
2.7453960109143742,
-0.9739708835087815... | [] | null | null | null | null | null | null | 3.678205 | 2.476953 | null | CO_1047015102019376434504310 | 10470151020193764345043107188060656306898288701518534668161929335088073543609332768655263394971840234245535258788111622598113359157329998201522010504814805 | 11973564680896125524578319216130242040831233956026969378371524256332563434016188888999867500816283408055093651732083754965577910704662792214939127846651689 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.007862467106,
-0.565010406323,
-0.042501393826
],
[
-1.283082067608,
0.260939294377,
0.040730629428
],
[
1.155389256835,
0.250067632606,
0.064466062992
],
[
0.232308347649,
-1.493278154914,
0.717661669964
],
[
0.011256461929,
-1.13535052667... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_301"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4136373835884536856823335 | 4136373835884536856823335623355768277563678288198452681565425694061191176551847273452807852306014737873824706406272391632571154218347463346758796039685188 | 2025-04-17T18:37:27 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.986554 | [
[
-1.9523993807801328,
-1.2737153369721266,
0.1311829448522944
],
[
1.321506976264791,
0.023433217500562997,
-0.06516193311175988
],
[
-1.3573514225923624,
0.8408700323597308,
0.2640411176967762
],
[
0.48488685895476813,
0.4227684278164334,
-1.713511847511... | [] | null | null | null | null | null | null | 2.334828 | 1.560509 | null | CO_8194885776921107544689113 | 8194885776921107544689113675361984416702142318579728662219826825680916490839988184504101596112547586943895803973386685059334244912096520617824115787242001 | 8174288169209830405478054465044982725281491689620364966714134067039297107239217502613815558375158505922240098626040017743490589754025060696135938855576873 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.035833946729,
-0.548481269958,
-0.024842998041
],
[
-1.320217736105,
0.225279672964,
0.000260117167
],
[
1.154434525776,
0.317248143421,
0.008667039895
],
[
-0.011986607795,
-1.209815221635,
0.91342906382
],
[
0.046566150618,
-1.06918477799... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_692"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4132471019695335275400681 | 4132471019695335275400681448290810315962613504135933283407518460372258252445494158648829615680684697786233510418439741040701397065523599157158767759445437 | 2025-04-16T21:28:46 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.10713 | [
[
2.2143285780056994,
0.5256001078198259,
0.5167261857094365
],
[
0.5304025277561621,
-1.7730284948702624,
1.3487223319302128
],
[
-1.8861366157132209,
0.07447946448246029,
-0.7546630623700963
],
[
-0.5522184260377508,
-0.12384612065837464,
0.2985568071667... | [] | null | null | null | null | null | null | 2.333776 | 1.385459 | null | CO_1321452052061872636847246 | 13214520520618726368472461548523753609394108324658698897179857192880799689982123394027477307939640536821973769540622175980293176899916505371781698057885217 | 3520039191659781862315822164992521491564784787775666939911975735291154708460921101766118650447473951191954794100767796499718794340570700264955672234820240 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.037706223457,
0.488460936905,
0.010611883013
],
[
-1.362930177606,
-0.232146727137,
-0.017175913324
],
[
1.269702380361,
-0.243239500952,
0.048440969937
],
[
0.098275216022,
1.22683293145,
-0.792256593482
],
[
0.058494594534,
0.99647504625... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_798"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4190466681085777071315111 | 419046668108577707131511175844355032321450932499530020261023238539886445888959857867429463124758731104688226415429460559142135342085115740184718935196524 | 2025-04-16T21:56:50 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.10788 | [
[
-0.35224510531187636,
0.8404441158765726,
-0.2705925686070029
],
[
-0.4385175123694075,
-0.27315735839795,
-1.4267885740459585
],
[
-1.335765854156544,
1.7048575614714025,
-1.4664797117382609
],
[
0.6157566524422632,
-1.3464044290945982,
1.79598268672350... | [] | null | null | null | null | null | null | 2.615602 | 1.324787 | null | CO_5937044071775807925985905 | 5937044071775807925985905049114594205191122473474171818253288543255794961758344182504057866345496852032199517983243324251249405770407360264100032836273915 | 10389596460644739471207496544374406617988500328839190467889836267802019577900611607957018162520406817000263393822627868398941549271669933762131461435845609 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.009894885719,
0.603058885941,
0.017098203438
],
[
-1.267573277418,
-0.276049719851,
0.013392744906
],
[
1.168917234937,
-0.291093442219,
0.053626496824
],
[
-0.07087024273,
1.291207553359,
-0.939787414642
],
[
0.054419312248,
1.28594345180... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_21"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4187353862146534783852402 | 4187353862146534783852402089542348932708828929874181458243455405986930395790202606693843126445235356788536624839332995086346808193175959893529549368799596 | 2025-04-16T16:32:07 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.840391 | [
[
-0.8478402363109497,
2.4957114488058143,
-0.7653140885422604
],
[
1.114279873831021,
1.3193660012010089,
1.167188538696072
],
[
0.23963726405949676,
-3.691930402167341,
0.7586999960537744
],
[
-0.3293167768764781,
-0.052813998486487046,
-0.12814183240582... | [] | null | null | null | null | null | null | 3.776692 | 1.86949 | null | CO_1135256529611721233400373 | 11352565296117212334003730056748141175665814566772407243279052963967114683566157042413793837319933649717980213548790162687232054811252617507261704161913757 | 8325006557050808911313493488041850079756335943274290218147565767300453065722384924940957640753147838925328408663836051949464824820000469956471851412702062 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.028885150234,
-0.588902455441,
-0.021893729996
],
[
-1.372678404399,
0.226842181997,
0.011000959822
],
[
1.202140748863,
0.354309022614,
-0.005580964141
],
[
0.12447355757,
-1.238584769295,
0.844019501292
],
[
0.086313592324,
-1.13328090462... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_640"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4202440460422709851779269 | 4202440460422709851779269891766744240755344046889675815750041926222890578778236398289330630159183937854871316176835252479863623896712143830543185113033391 | 2025-04-16T18:26:37 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.212151 | [
[
0.13644167194397194,
0.054605290685934345,
0.2663621911520985
],
[
3.050607532528226,
-0.15099568981975442,
2.1540109303707426
],
[
1.4824714129305738,
-1.4765788753697198,
-0.8186670615400425
],
[
-0.9971108418143132,
0.6789786904702816,
-0.238627218713... | [] | null | null | null | null | null | null | 3.737482 | 1.471228 | null | CO_3566197505903363136142234 | 3566197505903363136142234668287432197267280845426848707453198548610646648991892299338446849140938047456138906885543355069896790890070916191621027183158993 | 2835297623509400085604922426723068567793652544227854184766595866401585603400394043758246921275497918758269990186763246271857697950923481973632911495674773 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.019540202943,
-0.623164246184,
-0.003832653737
],
[
-1.261351061299,
0.265061542464,
-0.008718654677
],
[
1.069454472265,
0.355836317549,
0.003145598931
],
[
0.204127406242,
-1.274498277449,
0.887427567148
],
[
0.061674505263,
-1.3624146081... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_766"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4209210969614214601102557 | 4209210969614214601102557402541921982818825179997338239226674619421977111471377265163347867139390922392955435672560556630198123480302825341863739457757579 | 2025-04-16T18:29:58 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.069343 | [
[
-0.1772668380307562,
3.9630777572738363,
0.7393675922581808
],
[
-0.1869969559212141,
0.5758318960928422,
-1.9603904369060128
],
[
-0.7134944004952737,
-0.4138106410172263,
-2.024738872258518
],
[
-0.2890449019078113,
-1.5443295500687029,
0.5370045338630... | [] | null | null | null | null | null | null | 4.035353 | 1.853511 | null | CO_6090569040117375532567560 | 6090569040117375532567560094141347961313244113770430261454514618507023999251084340168069162398750988308243371807642495402088509624909964890683973013717925 | 10855759356898679729884330020091394921316377654736067601905691301750583946929165854177758023743189006536825438385987101721965809953277688885822613064908746 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0038607141,
0.559941751135,
-0.021170151643
],
[
-1.251319262299,
-0.269707356267,
0.019948124069
],
[
1.1540139081,
-0.255748292623,
0.066354169157
],
[
0.075457035123,
1.293374056484,
-0.904535223491
],
[
-0.019192521392,
1.369348122249,
... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_829"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4213181928119854455346688 | 4213181928119854455346688051943997994233026205350272574660080167793652177528067916971691718366716850505849685192676895427881032913959803458034313496445853 | 2025-04-16T21:09:01 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.308842 | [
[
0.3465053433146886,
2.076039483102711,
-0.6837228059483587
],
[
-0.5995791642425575,
-0.03394214646830316,
-1.2079354875996802
],
[
-0.38952603248438056,
1.0339745318823061,
1.1878057063590504
],
[
-0.26578926480259957,
-1.0508734157078354,
-0.3107275313... | [] | null | null | null | null | null | null | 2.213026 | 1.311696 | null | CO_1009655418583071832049769 | 10096554185830718320497690840546056637974974727073246492467151097587209960309004367032552795529630060948886587577522401773459860671301740707816265071454412 | 8938381382547052191898389269325352143092175056369761806020695111767144440032967662732761643460110073072959116832919031654625166214547317794159860689470279 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.01172821982,
0.5480166032,
-0.03823649131
],
[
-1.269050240614,
-0.261749054374,
0.007743401808
],
[
1.187055974673,
-0.22776151438,
0.060116619493
],
[
0.067855804923,
1.262541120271,
-0.888537176314
],
[
-0.096235963085,
1.357921375061,
... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_453"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4267986121460489300107463 | 4267986121460489300107463697209322486885756908905930350196273449487967851610240261337564131877875179155567458810224071897881593843953217151295561837945082 | 2025-04-16T17:17:43 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.909303 | [
[
-0.9432306877770937,
2.263247811955672,
-2.0530445510991666
],
[
0.7992717951991511,
-3.5291661018375518,
-1.477336237230672
],
[
-1.958730095923875,
0.07871222118685052,
-0.21637572764894636
],
[
0.3777935783438981,
-2.0139570644484057,
1.66294102903960... | [] | null | null | null | null | null | null | 3.9085 | 2.003129 | null | CO_1202983370330359696821708 | 12029833703303596968217089995208117346574762423090445858933044508657985163699435517634535274978536760188191576001800778320602188231129148615499204126415067 | 13280759266443221822593317721858702450985702035083975604344331255772475309112299733099341142768039120292721754217656896001738772074968707729842872043113824 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.013392164399,
0.549656934092,
-0.013655715767
],
[
-1.295405785368,
-0.234062008087,
0.0003071452
],
[
1.222679983306,
-0.226046303112,
0.020787440942
],
[
-0.012804398055,
1.361118465687,
-0.900566491885
],
[
-0.134883393736,
1.12534934136... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_267"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4247169925117767239010260 | 4247169925117767239010260117759490026127916089388243336409105473220533268136664116229809991488319636248848292983835039311586868112164771141384415511448288 | 2025-04-16T17:06:25 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.089339 | [
[
0.3515732371291302,
0.8414040736540467,
1.4383885713102473
],
[
-1.2951913571581082,
-1.2273622340314878,
-4.0876231100529985
],
[
-0.17141417730723996,
0.0198811214104732,
-0.1470105035267877
],
[
0.21681028753940323,
-0.20384690326191168,
-0.9690421680... | [] | null | null | null | null | null | null | 4.460112 | 1.770417 | null | CO_4717985336997139683410248 | 4717985336997139683410248680680774719935134052489217250942336002842180273681553758607780426994169205126092693925910753431614709712490496093247926381501218 | 9290632511011882625231761829708927884050644425119241455547972161139872476355903537996449154123537584190043369423551564812607501054111061942200218710229745 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.001150675275,
0.572773298416,
-0.012064786796
],
[
-1.251535822943,
-0.244646881842,
0.017625503664
],
[
1.113427083586,
-0.315764292931,
-0.007947905837
],
[
-0.00217699528,
1.310665447019,
-0.7946287145
],
[
-0.007597947131,
1.24062401799... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_758"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4244657045421593891368775 | 4244657045421593891368775124074118280027483572500359640203495349324638945607085612743869639990886902730883428300227083230693758351319973091593702846860438 | 2025-04-16T20:38:45 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.03251 | [
[
-1.2929275912402003,
-1.1356314587572032,
0.16278984000524224
],
[
-0.46076205068100873,
0.7112332090999649,
-1.8154393202282342
],
[
1.159480623531568,
-0.659880100604963,
1.4046333886270954
],
[
-0.7952110330496572,
-0.263972813196546,
-0.0346079457664... | [] | null | null | null | null | null | null | 2.003491 | 1.312915 | null | CO_1159011790587225992849590 | 1159011790587225992849590478621116351737253614773156383941275731994468150831831423806876272482518680562905245164972320436065994017863349639686272724774357 | 1610084423343928890390622187646555793794984927253591002474410782863523357535993741777057413968240074112730104001109065210147120126876173750504318580724617 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.068083515542,
0.581275318471,
-0.034803238734
],
[
-1.334306243482,
-0.23826230214,
0.006415535352
],
[
1.160951945152,
-0.282214100287,
0.060363956819
],
[
0.247257382697,
1.303529285117,
-0.839932161915
],
[
0.090328116175,
1.126734335098... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_984"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4240237896383067914915267 | 4240237896383067914915267528197864351056418282295265350294210365668531026212415622566773273530324892477517770092939163023452070493892832765175387513632000 | 2025-04-16T17:29:12 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.087488 | [
[
-0.1688276608064707,
1.883963415437201,
1.3935641644008798
],
[
0.7201413708195163,
-0.02131626103701974,
-1.8296875917035273
],
[
-2.5750468689065187,
0.8887744881584316,
-0.7695655709161262
],
[
0.02284150895513474,
-0.7693754930377209,
0.0071815871605... | [] | null | null | null | null | null | null | 2.830727 | 1.549908 | null | CO_4512212860697235416010758 | 4512212860697235416010758891669005936423448190442172562551865228279573510798137930246896959617249838498385896208440330930107164865641914073516611564768555 | 2606452907652870220531452796924091655714767573740333334066482459830027737403058366025978011932804401406705216399668489886376601337102465525789922357921866 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.011069548333,
-0.579112130324,
-0.02106190622
],
[
-1.319714398081,
0.241818018654,
0.038799367273
],
[
1.239652922029,
0.241545039781,
0.019737468462
],
[
0.054427763579,
-1.1530619911,
0.884224907461
],
[
-0.022420618258,
-1.145412289379,... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_871"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4279262753915987943319788 | 4279262753915987943319788878618004828127045928535680999599743032122439039638718718070782787978582543489148322802003566272467085654835696326277443328365629 | 2025-04-16T20:16:51 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.923693 | [
[
-0.0005569396431636413,
0.9115372454985983,
-2.088941777709772
],
[
-2.9548023002884856,
-3.0296827017043246,
3.24291684885956
],
[
3.14957196609609,
-0.6901548987012442,
0.5928980879171224
],
[
0.37212328220845664,
-0.811059789140957,
0.8476612427544722... | [] | null | null | null | null | null | null | 5.331636 | 2.131781 | null | CO_3809847688605868247605138 | 3809847688605868247605138712632487248811624732758237167407245964429344815535611658906434345416341846015772785866087956182318634179989546519849272823250608 | 11880340376960742906432185282692203494608900818455571383150251241598313240092821374532072327392262212183639681063713905007024001079991204300978241771770832 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.011804742973,
-0.592637015862,
-0.006345767728
],
[
-1.173668563079,
0.280215785716,
-0.005004006083
],
[
1.047581554173,
0.331791972233,
0.007957525485
],
[
-0.062395786299,
-1.230526026391,
0.834459735567
],
[
0.082347586034,
-1.165407238... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_865"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4288607417066015328289575 | 428860741706601532828957556027491013351374972034405647226423407637186896870319615896762490512500463087227911661740050920952315019804315999391099105728412 | 2025-04-16T17:43:54 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.091955 | [
[
-0.23129191045583236,
-0.7595003282902131,
1.6564156111265396
],
[
-1.2855725501148016,
1.4768549762194336,
1.9811587871147038
],
[
-1.206726566804762,
0.708447961035982,
-0.4707372723743789
],
[
0.2834316717876836,
-0.05533846950606259,
-0.4376467224890... | [] | null | null | null | null | null | null | 2.78546 | 1.490155 | null | CO_9599454533573920290439309 | 9599454533573920290439309483961727051331451360257550084146310167652849212259715927585602423064510669682879023245142906896905858709956585437354567771518500 | 5192874021060356545925409397947074147814444523523158789358769674837911794700054039691868278580496484587179108996261351104583167222072660602686712887040879 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.021496944769,
0.584286707952,
-0.03364941586
],
[
-1.327373276371,
-0.252941178301,
-0.000007147861
],
[
1.224161368624,
-0.263729919696,
0.061171877131
],
[
0.013627346101,
1.221438795389,
-0.903321783035
],
[
0.087459631689,
1.3019089703,... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_160"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4295087376955364733406709 | 4295087376955364733406709674205630766656265326852447056243483941949915871851779292850301336641759469782469189507534406520055327995443422309061922210797699 | 2025-04-16T16:10:10 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.727386 | [
[
1.1741332697758007,
2.0153063301279426,
3.4785895228070114
],
[
-2.8899188164432665,
0.35991718271044476,
-0.7934833742106673
],
[
1.5693593210279575,
0.285591053917325,
-0.8214011942817274
],
[
-0.6443025840891377,
-0.5923091388899834,
-1.06626547409743... | [] | null | null | null | null | null | null | 4.188154 | 2.370256 | null | CO_3729096860292707671801658 | 3729096860292707671801658665692765671746642201747342021629239874548469744537286644407608910518137743855861238425352497105507242761498306280421978668135371 | 8240026746182251601837697266911041192348237388805055619430400351083419655257543751794161011656005795894817120808787797857638709011558697462143170735319505 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.005554542693,
0.523086870949,
-0.021890539745
],
[
-1.280396024112,
-0.245924828207,
-0.00473239524
],
[
1.143612009381,
-0.312126489019,
0.018792153741
],
[
0.171266493859,
1.382263228094,
-0.667047325271
],
[
-0.009291376671,
1.1335833841... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_968"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4270414915773969970469886 | 4270414915773969970469886300894997941571682620390259138234500533692937927688155439750623877154852834481819721820482077389364772021977593342963621491614600 | 2025-04-17T18:26:41 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.001448 | [
[
1.381382885150839,
-0.4695388552206523,
0.3180556762031513
],
[
-0.036965895018706424,
-1.2555964788623664,
0.746363212554436
],
[
-0.876443598825612,
0.08614342912706552,
-2.6832686897079507
],
[
-0.39643089186554803,
1.0703426083608034,
-0.549864921819... | [] | null | null | null | null | null | null | 2.845503 | 1.801427 | null | CO_8426328476926578776258104 | 8426328476926578776258104748875321092373534257746505252162714123115939114283841899486602083282553382876802954540729984298857975319660808929823590188260981 | 5473915745838946334962688113849007971581595510765485704121052692677853293605913078606483273498792815694377861736758267325354983180781375952711689305948796 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.042089650029,
-0.573100568172,
-0.030407075925
],
[
-1.294404039241,
0.298247336902,
0.011136854965
],
[
1.210863374063,
0.235096180658,
0.068414099747
],
[
0.077248637144,
-1.302281522492,
0.818143932446
],
[
-0.136639218668,
-1.262045185... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_156"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4307685339530236675605599 | 4307685339530236675605599540151880366462808726928665717688177741651392452945663691084282994500473926422553449450341553026122006027752124494558991620418260 | 2025-04-16T21:23:51 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.763537 | [
[
-0.4143907616414629,
4.180832611981444,
-2.499593140317315
],
[
1.6312402229069645,
-1.8860514920263087,
-0.12762824340699067
],
[
-1.2364376523620697,
-2.76691899943712,
0.32018930796789724
],
[
-0.21842763759099257,
-1.3569937592217571,
2.2218974843651... | [] | null | null | null | null | null | null | 4.888665 | 2.137181 | null | CO_1187802985269266845433286 | 11878029852692668454332868426779097475620497807511320076425904228355200902473949858550410160039882714971504676684190573841969239329585487844242822762229778 | 10137962168816182372562701512669246587636960681482197122905397332834636368651036865543733710757544074285714316970705839364305688293981238509545199125501931 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.028663453767,
-0.653130212786,
0.004668806554
],
[
-1.372500329069,
0.282233980258,
0.013953591793
],
[
1.243795158621,
0.282854990837,
0.020020899907
],
[
0.255581308371,
-1.223624542678,
0.820571304963
],
[
-0.007714078723,
-1.3466159209,... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_375"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4303408227147364502480884 | 430340822714736450248088423933522436163134175651881121243185697308727244576295992076664780823241605787427465499035400073577073428086932459833025235901921 | 2025-04-16T16:09:58 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.789955 | [
[
-0.5745672916111648,
0.20041745927928786,
-0.35839926781381354
],
[
-3.6952478415692562,
3.181570224658194,
0.6212339929893697
],
[
2.0071600678012333,
1.4105035622709372,
0.2163607841124866
],
[
0.8463339761394733,
0.07046706327575122,
-1.99438221873156... | [] | null | null | null | null | null | null | 4.915605 | 2.092513 | null | CO_6556916525716505604946940 | 6556916525716505604946940532435179086183307441676079161221427094766568207884648169686329012501982000389597972638074089711367261546446879117165762239228836 | 10340915114868281373713969954228434982372120213520390693083648303796612656447145098771469890262656517281090128400206557685015010470577036178644108001786057 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.006669062781,
-0.537356684707,
-0.057265549489
],
[
-1.250019981414,
0.236676706429,
0.005506079426
],
[
1.165708479128,
0.217322985908,
0.074249510815
],
[
-0.098881240514,
-1.160817101537,
0.901033933701
],
[
-0.021015795199,
-0.979022991... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_658"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4323271885829200246253404 | 4323271885829200246253404023930214385463982319453428979454690104138599446077832810432542943246549574086147169030056446542324958450966153674776125865540586 | 2025-04-16T17:45:08 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.996129 | [
[
1.629204613136094,
2.0332891445016927,
3.7605889275393025
],
[
-0.9978059680596917,
-1.864302166480251,
-5.457036571929701
],
[
-1.0791271724396352,
-0.3274686139349169,
-0.8991627742769408
],
[
0.44582859647589795,
-0.367385682687846,
-0.427794764416471... | [] | null | null | null | null | null | null | 5.852392 | 2.24792 | null | CO_2557903362344775128956656 | 2557903362344775128956656307692449008762418514466968254155562171113666893311841420730996303819511105953506069926660774832441754219853139169343534074883107 | 5601542994850370766204774561702786871146468543806638509690461184639798266239226345009886787488981565226981258125275136746484923379678260610865959907925668 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.020665021084,
0.538727517178,
-0.018440444676
],
[
-1.256793818586,
-0.231271250474,
0.041552010686
],
[
1.138402819382,
-0.304260571678,
-0.019809740046
],
[
-0.081186215981,
1.308911601951,
-0.783732514093
],
[
0.084277703155,
1.12181425... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_321"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4311149912696803995586288 | 4311149912696803995586288781234301103725813676962490143073271764860093091169664695283628322984275955282492507133530468698048728063001744623076576090043860 | 2025-04-16T20:58:52 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.988001 | [
[
-2.268811730460941,
0.23443816722817906,
-0.9593852056852121
],
[
1.9585158041720738,
-0.06007079665101523,
-0.5374733590564703
],
[
2.0788708310517197,
-0.16549427066961148,
-0.6528479590866815
],
[
-0.4301413261595697,
-0.048870030249244883,
-0.0589307... | [] | null | null | null | null | null | null | 2.96962 | 1.64307 | null | CO_1326778617400920127765667 | 13267786174009201277656677576732682906354437050673401768041088722016863133126477559476457150187065840765417622324951444411713066446472051775663853733717422 | 5180217403207969936061807178024272940554792764491826094140044528664929730874161341482788477161568888111101990515816929578912191928516206044067200423801071 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.059318688354,
-0.595516043251,
0.003004786567
],
[
-1.303479818054,
0.24157499227,
-0.002838521413
],
[
1.090920144459,
0.33751037608,
0.028514269978
],
[
0.185929351402,
-1.319430892974,
0.807696312868
],
[
-0.056431599003,
-1.068299869859... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_601"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4316664957739217231820878 | 4316664957739217231820878770924191797929630670522976447225469423734650693593032592283411535500197302079115157326035418682840294764820066487436398873043782 | 2025-04-16T21:52:07 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.99548 | [
[
1.4168670165036898,
-2.367019783672542,
2.1692568319294563
],
[
-0.24094795814864767,
-0.7545615819855982,
-0.12351771743109503
],
[
-1.088185396453508,
2.9078513788076377,
-1.6131468685012662
],
[
-0.12323242846478093,
0.31283590097062003,
-1.2655600047... | [] | null | null | null | null | null | null | 3.509412 | 1.815885 | null | CO_2935680180414315723560667 | 2935680180414315723560667271944703132384012379598663992629395035573229424542646751884139193335157321818607146818503823505826031160439148170139255461921274 | 4321040197271887689851155530699252630565871425110510869083551746598655506265401566078306775756347894116588704857392336385100043993211126326831803272711354 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.054220917359,
0.60526219985,
0.026720486159
],
[
-1.279403403118,
-0.287768238476,
-0.014414210663
],
[
1.193264584905,
-0.308803400556,
0.039514699987
],
[
0.023029138879,
1.315591714852,
-0.749284871019
],
[
-0.094629766663,
1.2021398640... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_122"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4348938281349823589180880 | 4348938281349823589180880712203303168014291197625188151828308676656533640482319029128780098195345500398665718637321954201135270939107816311262303347349812 | 2025-04-16T21:37:22 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.117581 | [
[
0.7517259328880236,
1.0159803608319558,
3.4072221165978602
],
[
-0.9885964381696888,
-0.46434503590372567,
-1.359545897366618
],
[
1.6831136984354262,
-0.4212635037245239,
-1.6006636147061986
],
[
-1.0303265720807884,
-0.06628364901883467,
-2.38907781554... | [] | null | null | null | null | null | null | 3.634071 | 1.889975 | null | CO_8081637467631824154678471 | 8081637467631824154678471460860748710573953875591027648438551716550001764544101440439838342028351928196547937132549125103331643247234962225385107185319053 | 5056427104998015062865848775982214714059981631759786766453365453984584882668085494368804786600176400859674290813531474482780238370681216212659405518770943 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.012357242671,
-0.575017910638,
-0.001691530164
],
[
-1.281525676287,
0.23691584373,
-0.013144077494
],
[
1.12883715095,
0.322386421186,
0.023095169983
],
[
0.147851506523,
-1.05496320308,
1.072029278635
],
[
0.099964130463,
-1.245168476797,... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_304"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4355550309581031186639423 | 4355550309581031186639423215632380442398406074740237956220457368429855002108511798298968382097222972886341041158459013180367139989742780045123736305376701 | 2025-04-16T20:35:19 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.89598 | [
[
1.1592098567227858,
-0.771598004928556,
-0.3585448182701272
],
[
-1.3611238947351956,
0.6034284609625029,
-2.5273366739431053
],
[
1.7596533565534467,
1.2259469917134855,
-0.5700533209832543
],
[
-1.1252612816560417,
0.2721885156911632,
-0.07322227524255... | [] | null | null | null | null | null | null | 2.933294 | 1.749641 | null | CO_4072873236987902597049378 | 4072873236987902597049378611800730030113522620649407586486834990707118612312313704412335661863281900933175114111511504482457625995427578435743348526122212 | 3290855422043016857578137226541767111078910268323173026942173028226875644966248724472212456242922924926530124995505758668289781320488595362984811796236252 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.005698850643,
-0.616828368566,
-0.004516262859
],
[
-1.237608979418,
0.250050041379,
0.004748374222
],
[
1.093597896542,
0.304486635815,
0.053958937065
],
[
0.251383607497,
-1.266306560776,
0.853797323856
],
[
0.026025655676,
-1.32287614162... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_754"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4339545085881467420133775 | 4339545085881467420133775505624610982946588781419613081278668493585478813710163093325504862717871800304795614530884650511503470037042638277569852303339637 | 2025-04-16T18:47:29 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.162962 | [
[
0.24688051643236217,
0.22305925002783056,
-1.7330922996239921
],
[
-0.026331842196256047,
-0.12232750175059018,
-2.1872087674480456
],
[
-0.26964848962173316,
1.9634345658091188,
-0.17345751064595064
],
[
0.09473733978553191,
-0.17763365868538994,
-0.861... | [] | null | null | null | null | null | null | 2.587257 | 1.687873 | null | CO_1712081936450781242129598 | 1712081936450781242129598852190720212780276194234250270423978516925507607831129997789579338645483359226469084950060505200895716156493307285866808793142301 | 6359141104025131332173558886460790897282468048746267563569792599431460771115269411506391501843536402900661374849065592369487946846371091554494495072621083 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.013708613645,
-0.594575139275,
-0.008244021766
],
[
-1.269136144545,
0.248287801444,
0.007816575852
],
[
1.175660652832,
0.244173999184,
0.019485983392
],
[
0.045426530384,
-1.188989431061,
0.920870234951
],
[
0.12805446075,
-1.183035626539... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_436"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4361675846298508587708392 | 4361675846298508587708392720705223086200641331376387502644989720088974605157296348711661193277323884623758881131820422200056303115840549056507414682803992 | 2025-04-16T21:51:46 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.021378 | [
[
0.7602311689710668,
0.43007495383597183,
2.90845896614527
],
[
-1.4443130514511135,
2.105209317674636,
-2.4270518802640213
],
[
-0.32432814855377784,
-0.4043930681169927,
-0.956375552774593
],
[
0.8917518490528068,
-1.1197190127790788,
-0.836515342975400... | [] | null | null | null | null | null | null | 3.522574 | 1.54018 | null | CO_1289503587356735702081227 | 12895035873567357020812275083295609450238087484593768602888916485909273203677934949549340628891119829956026444380902425113922810948987900191163113554743756 | 2776177740905930155308066324802695929571594562816697176433720642780862349153228837445380564104632998648653892868878114078287142261591196732436144155244037 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.013408076493,
-0.544875372098,
-0.039937425482
],
[
-1.247730778709,
0.257337589876,
0.005879056759
],
[
1.182006049607,
0.234651228662,
0.055014721657
],
[
-0.145846030914,
-0.879562149615,
1.012794998386
],
[
0.006021511318,
-1.376557797... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_570"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4389974005322757819625349 | 4389974005322757819625349466289360947401847669771867520516110332980661445128124381243787941465758501294974587067616195783572570873355015159474336284566861 | 2025-04-16T20:16:40 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.74464 | [
[
-1.994495692999856,
0.10358034193063571,
0.22441359794860216
],
[
-2.4510993089737276,
-0.6715051082516458,
0.16735291669725866
],
[
-0.9377894624893717,
1.0528265122857843,
0.11404308879305719
],
[
0.911688972753656,
-0.5166582306453948,
-0.229351789266... | [] | null | null | null | null | null | null | 2.998137 | 1.865727 | null | CO_5173582537049034921914383 | 51735825370490349219143837025794408312989981800643883024897148255703530409697989156530978150214506273272335672014835882362538217198634740042859274205233 | 6560207168889517827597706043023719110296499927808427799258036409815796779018081065798129495649632762270335820278477532511260929503630771107630673748033550 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.045985476625,
0.592130256655,
0.022545554141
],
[
-1.285311788624,
-0.254228590059,
-0.001037466223
],
[
1.149572144027,
-0.329181344217,
0.040386236185
],
[
-0.096916860756,
1.205563160873,
-0.880637484501
],
[
0.089241052023,
1.4255865417... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_416"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4388298366167194905266662 | 4388298366167194905266662804703895124573847016784781169443038264867612809383872445841915640304339383054436333496193741064004298707501725231468928073153739 | 2025-04-16T19:57:46 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.123698 | [
[
0.6990436307401237,
1.7826392597421556,
-0.5342248356681366
],
[
-0.9885168643518836,
0.7586705200822734,
-0.060264692633827936
],
[
0.9822079118893552,
-0.8628325088511362,
-1.10715361578234
],
[
0.7894884139815443,
-0.4965724629501268,
0.45204854548192... | [] | null | null | null | null | null | null | 2.804923 | 1.574971 | null | CO_1646882271331951495752571 | 1646882271331951495752571889197032293879874677209136604968108443685979050254390590431347991776186648435968090075678245390601710364389760069573634408995658 | 2440905931254015147425749822036412772058620686942376959556791661044485972173382017336169553377160885226040775880252936318980353732504255841173732168038527 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.029585749755,
-0.604649881536,
0.016816650889
],
[
-1.240511261659,
0.288125657946,
-0.021313039969
],
[
1.139485384628,
0.289221474953,
0.046653033156
],
[
-0.143413155324,
-1.192104522978,
0.90503797381
],
[
0.029098388491,
-1.1872374479... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_182"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4385617940223140394435158 | 4385617940223140394435158876842694907206370975280802860955368754519885738118462135243177219414366121137054484821170339573990508320947093549692849083672609 | 2025-04-16T21:09:02 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.275234 | [
[
-1.3467205403895763,
0.3466904314496612,
-0.7989641577321106
],
[
1.4570661573543677,
-0.9740512281417465,
0.5977635708106891
],
[
-1.842774321822042,
0.925302729748576,
0.3307285402487518
],
[
0.9287323998370147,
0.01261230366827258,
-0.1666747689404137... | [] | null | null | null | null | null | null | 2.088393 | 1.285385 | null | CO_8833678307265928600417136 | 8833678307265928600417136260195846294495800604918977567316667793791874982693088276127435431508393230238602397655369385607737912468675165346611077214789518 | 12753999981362113675458728871030636906054267619394732933568180310676910520954535908773370629818731569259647592820534569454910011210748524511268982796503200 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.01334302622,
-0.555224507139,
-0.003764506719
],
[
-1.325022097065,
0.259363991903,
-0.011751159441
],
[
1.244212862541,
0.215543442618,
0.000787885345
],
[
-0.139110336202,
-1.196014117072,
0.872785051707
],
[
-0.044490251577,
-1.162587451... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_656"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4405038675950385775837503 | 4405038675950385775837503818871584729425649729225706169003487514159022804486510678063840272731323344703266628215225192905065444891967851062163869165307141 | 2025-04-16T17:06:25 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.213689 | [
[
1.1842421970659065,
-2.302030985922045,
-0.9434930629782744
],
[
-2.019385216711114,
0.8009001216585807,
2.051630028208647
],
[
0.47431298624079893,
-0.45371963676608346,
-0.19050960169167036
],
[
0.30508703496633094,
1.3607017552462768,
-0.6581802990256... | [] | null | null | null | null | null | null | 2.988067 | 1.437394 | null | CO_2103916397362509308161816 | 2103916397362509308161816374165491126900402854957598935697448143650987540058174738306038887606091107519786451005777924694626940787530531635429975775673983 | 8691163306462992716165659051402073446934080421825256372121116231777309134068628002250026886725404261372645704122484795042194893092519682763167246688688571 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.024393445272,
0.561497635398,
-0.048379483619
],
[
-1.261323104655,
-0.271420029178,
0.00021667267
],
[
1.181990124759,
-0.227963098038,
0.068674548603
],
[
-0.024315910967,
1.053943784181,
-0.98200816531
],
[
0.017185707389,
1.14469477391... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_145"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4426807204941911309564191 | 4426807204941911309564191891397613267375812324299308587886493074344100448822304000497527282783192878131648868582409034684993969870893141166948086268326607 | 2025-04-16T17:18:29 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.290945 | [
[
1.1189969748072885,
-0.07704866333610379,
0.10957320365324827
],
[
-1.0077017906533077,
0.810184117431272,
1.2034748265479063
],
[
-0.36534823323814475,
0.7379421905963992,
-0.4796901105402778
],
[
-0.03151769642324187,
-1.0248438717989552,
0.77769929464... | [] | null | null | null | null | null | null | 2.616708 | 1.17363 | null | CO_5154248803640251845779189 | 5154248803640251845779189314715991572622302313809585770096325528713154714228978288612852597999076391808538227240038826856318459527369573003537437366187495 | 3472301013114173463428601240455647245489548943382789980749521777953834252296713609037470906691208196131011240276425694746431328450249729815692065828223117 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.022417370539,
0.580647209244,
0.008693709104
],
[
-1.238788649794,
-0.273006619107,
-0.019849747379
],
[
1.155421213529,
-0.270620601102,
0.051984128705
],
[
0.021817122862,
1.37769758755,
-0.791174257052
],
[
0.005830958889,
1.04665124400... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_916"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4429901467053209730677180 | 4429901467053209730677180794188298282865802894742648327323766947863090727973602980561353633720090404918174444410171365058173753596822985828704205310065568 | 2025-04-16T20:19:21 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.906416 | [
[
-1.234146615003966,
-0.3801266251279486,
2.1336413690905363
],
[
-1.6606908243296432,
-0.8748079033733505,
-1.0561717626984641
],
[
0.01908151887902645,
0.44765124029706826,
-2.888881324938751
],
[
-0.7175564062265761,
0.36457499772376456,
-0.05440031038... | [] | null | null | null | null | null | null | 2.923421 | 1.911681 | null | CO_1247996068072196173247536 | 12479960680721961732475367891552144880747054724366479846720583809176625438571302089621052195542326605730100825873144599185338616127489553753567638437664948 | 9280248578040883879803204888629762966206959751809403070792359770545119854308739094847450021627435757764902061125923095464669489975724683948982164115859769 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.032076689103,
-0.580315026077,
-0.055633328184
],
[
-1.283857162316,
0.266662722127,
0.018688217515
],
[
1.173511692409,
0.267609494678,
0.061454171533
],
[
0.166326438578,
-1.153029612334,
0.880098438922
],
[
-0.064486876061,
-1.4565901501... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_382"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4413495584345017228406946 | 4413495584345017228406946242512207812860852845331054879955836215723668479105340322898621113875219183359374304138167875761325666285602228507775998494780538 | 2025-04-16T21:37:17 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.109135 | [
[
-3.236000124063796,
0.203958152443833,
-0.23519785695089643
],
[
3.537698856021668,
-0.873096811921389,
1.4973697796298469
],
[
0.43124971724197686,
-0.347718282625947,
-0.4678157082196703
],
[
1.3228615297362722,
-0.011739201342453518,
-0.07399131752246... | [] | null | null | null | null | null | null | 3.939509 | 1.574786 | null | CO_1317158880549814030781659 | 13171588805498140307816596493841753153037561280349037821961853249583905037267195157584576501750374062507501856362477788085520737231144848115997149998268348 | 8160165665415393024666517339743256849521506170202352542048120996099367652342103575845602262835158126721293445996257390252787348536026508900168721473857239 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.073055002521,
0.601256932473,
-0.018447657838
],
[
-1.301862920346,
-0.248965467006,
0.026955983039
],
[
1.150049982376,
-0.267256526964,
0.031567206697
],
[
-0.152785600358,
1.148517774719,
-0.951633895251
],
[
0.1627394125,
1.369223992249... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_812"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4414838599084946860447360 | 4414838599084946860447360662685165848082241655678800431181146668584511653286115143862089705275561593778117939931205236542677293298000014322881155665688003 | 2025-04-16T19:57:22 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.853532 | [
[
-1.9622983174670026,
-0.9152984945728007,
0.7793573334638688
],
[
1.0678606811990097,
2.0067114739362224,
0.5485317404828584
],
[
-1.3450169566771928,
-0.283403043712815,
-2.0175963191774384
],
[
0.744314822668286,
1.5885789185950678,
-0.3584126131935434... | [] | null | null | null | null | null | null | 3.195101 | 2.005295 | null | CO_6130882399605688590738459 | 6130882399605688590738459593011966042958772270455774369036455906042040699198822435429061733894494544400478572859209889501599978695308782521748551174591500 | 10448212305287860127347522432419177037498560686497266729664053859593758507625534161022440591907746745520690862559066702024793108303613878662695945021020350 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.040751103083,
-0.575059672616,
-0.035912165684
],
[
-1.320434866725,
0.25151722755,
0.006228804217
],
[
1.197768553178,
0.270246932082,
0.073003213323
],
[
-0.063523000397,
-1.3833242245,
0.763718593398
],
[
0.06196207879,
-1.239840002792,
... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_129"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4418205086748764676460785 | 4418205086748764676460785553536453245799956326140522802174439355449644152220358336894710266994423431570922701617306329479597444963371227207883683756247444 | 2025-04-16T18:52:57 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.098306 | [
[
0.024503057547733055,
-1.0083844656645327,
-0.0034510576396253674
],
[
-3.4328498910929715,
1.7337596765237495,
-0.9394765507574232
],
[
-0.1974512340944744,
-1.4316546581753675,
2.959187442010186
],
[
1.0109958589397265,
-0.1034651513138902,
-1.83363329... | [] | null | null | null | null | null | null | 3.958914 | 2.012032 | null | CO_8236167102643940520780118 | 8236167102643940520780118205788562422284112375324199663529457734931487424779367808947491242465594310755212399564401571852759295957329440668856716340534353 | 1400724153935498071053988181970991141004341038908475999736968753810856599710090804152462293330127846721715688759392524753735603880869818752194683074276103 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.006140083423,
-0.53831778436,
-0.03944991753
],
[
-1.245889773444,
0.248267999156,
0.00163446237
],
[
1.173608114319,
0.224333608929,
0.065071018652
],
[
-0.129968757853,
-1.094984841877,
0.954462025317
],
[
-0.010617522878,
-1.14541263879... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_331"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4818429272742815392914260 | 4818429272742815392914260519482797976984494118429877009495315982850704356548044969911460363507241136878259669538256423920766197171509629499346527059091837 | 2025-04-17T18:48:22 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.158954 | [
[
1.3682136264230735,
-0.6191581569449292,
0.7390979970883805
],
[
0.7864826357017861,
-2.5272838833825615,
-1.2228845225484408
],
[
-1.3924064205934463,
0.1321549890113607,
-3.091607673655104
],
[
-0.8438423983719402,
1.086868427928948,
-0.594158478609303... | [] | null | null | null | null | null | null | 3.393273 | 1.822545 | null | CO_8395247809910007998336948 | 8395247809910007998336948656959663474533653790959416760176899169513446061426154096820361978001628534950217755083352338919051796569281692642262277515763688 | 8539272768467274142602513093634138205138588834707221621976549414777366248591962742421039842211564503879862762249206341297483980613355454991844683926596746 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.007288407458,
-0.606216328652,
-0.023413078012
],
[
-1.303645957951,
0.280605853356,
0.02021392931
],
[
1.187273045708,
0.27699520793,
0.061501520723
],
[
0.176924398462,
-1.299459991477,
0.85204014677
],
[
0.097084326401,
-1.355781044988,... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_617"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4832906091677581246778162 | 4832906091677581246778162337994117786033459555578186356979602035093639206778397257037336480863188592115166736655984797220892853813102913126791729370589836 | 2025-04-16T22:04:30 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.094 | [
[
-0.5632002089927983,
2.2941895090463285,
0.9530558368985896
],
[
2.2688434006862805,
1.988758063591277,
1.372911097306736
],
[
-2.1461158304540495,
-0.9978433577334561,
1.0481015335786446
],
[
-0.5662980174632913,
0.37703649911517106,
0.05478039419526492... | [] | null | null | null | null | null | null | 3.314769 | 2.039226 | null | CO_1061320524431076873087581 | 10613205244310768730875817340327903501038387555901704375609397870029635053067316938191029704288761498742813823669144749262626916874552415102576181065895344 | 9072547271122709966193959422381855900506284388201569439116036928742477444974983218172542971288191939043123138430329168876583863732166697903206810527953021 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.016735463938,
-0.63518478969,
0.012504547511
],
[
-1.277605320528,
0.265091601106,
-0.019952391143
],
[
1.1356173274,
0.333978134927,
0.042201716958
],
[
0.153895360709,
-1.277307684325,
0.888294484264
],
[
-0.036914058604,
-1.310081268762,... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_90"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4836551840269207703673463 | 4836551840269207703673463971350082210564365743746713772691705663918989621629924558490086597680903816582827141591576294136537717479659823125394245337092006 | 2025-04-16T20:46:51 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.979377 | [
[
1.9276713068724116,
2.5070301139548987,
1.0337133848466047
],
[
-3.0062813908124255,
1.573293648937013,
-4.335276723252995
],
[
0.6976170111904156,
-0.20201434161910586,
-1.939260276341226
],
[
-0.9595044250958074,
-1.04957895498581,
1.4506219062770636
... | [] | null | null | null | null | null | null | 5.505234 | 2.547867 | null | CO_1239569360956167915215151 | 12395693609561679152151511995237163844864807200035222340031339783720753819489586375201116846694944084594002596038199482238155734878153590310618574771620596 | 3498504938830391969142224973545551164359256793596017833464763155795343158425002780791934179861110721119931341967931524481824290871651755716458185428712066 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.012492239748,
0.532004199392,
0.001729824444
],
[
-1.268345490757,
-0.237111554844,
-0.0048347814
],
[
1.160906602708,
-0.279709113559,
0.058698849638
],
[
0.154915352653,
1.27221329181,
-0.871278283662
],
[
0.077831831661,
1.107360055301,... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_994"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4841640042248042861012935 | 4841640042248042861012935329039155713806596181893132811035448365116793700089223203876604209684011090592517570391973616951700522586512337750900589411190745 | 2025-04-16T16:10:10 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.082376 | [
[
0.496253314643454,
-0.11611968023637141,
-3.619776964912244
],
[
1.0446425570980227,
1.4391729219791702,
2.91350206026676
],
[
-0.08951521613612984,
0.44332483469015105,
-0.08353158877906179
],
[
-0.4857000381104494,
0.17169096161300143,
1.24306373359556... | [] | null | null | null | null | null | null | 3.65548 | 1.730877 | null | CO_2953166729408813557427071 | 2953166729408813557427071283526616026970096748537040312739789882677300857076806095112286749336460695752778007149822386693245879901461632760503551681412917 | 1705079459669102918605850078973599720020286067471332812794264264291588599422582466308934503185280328328306224519015183952855068947105258126783773619685853 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.00818548741,
-0.561345255749,
-0.014268729791
],
[
-1.308415642775,
0.240678422339,
-0.006598150758
],
[
1.184040348546,
0.263512195127,
0.073015375297
],
[
0.166153329363,
-1.403637324319,
0.625200618492
],
[
0.099478355884,
-1.09756447228... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_741"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4880565589460703201550997 | 4880565589460703201550997630947288124727303205044976270772185731829145240727207640155248382870408526902011016817912909904778625072622230922710817271660866 | 2025-04-16T21:26:02 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.202296 | [
[
-0.8177890259972442,
-0.6220652606073797,
2.529980677838116
],
[
-0.2687367026526639,
0.9382023933065846,
1.4252258696500728
],
[
0.806202723548874,
-2.9683960417832203,
-0.5880312792214981
],
[
-0.16170238426239192,
1.093660157339239,
-2.174077653792918... | [] | null | null | null | null | null | null | 3.131632 | 1.786374 | null | CO_2891817477541759498225707 | 2891817477541759498225707285416539108138586765025111849116931179713676595778483689168527257645595473422925881298731869420471274425447553386655829419525400 | 132858018187415065048891304695985233141359463514568080065333060590869276367239080543467647169860447747471160410791015785495962584411452359943162338341778 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.028506112711,
0.534097782001,
-0.03474654057
],
[
-1.305815446852,
-0.233818429454,
-0.005594129488
],
[
1.191088189447,
-0.222706551812,
0.02136003334
],
[
0.094696682445,
1.22740120555,
-0.795211771801
],
[
0.122970378829,
1.158909430684,... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_424"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4897181790825527067553555 | 4897181790825527067553555077102807773804459503893537219759943483674528166955208958854233168769711620998283044897652682183345559875566050617900689140343276 | 2025-04-16T21:29:37 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.230412 | [
[
-2.489285882287861,
0.9707868465163142,
-0.5424853636333999
],
[
-0.21487975015162303,
1.8968132894749692,
-1.3537307085371586
],
[
-0.44060462800893224,
-1.4014995419787775,
0.26647332214233593
],
[
0.06783736057127686,
0.5696865054673971,
0.71985361524... | [] | null | null | null | null | null | null | 2.726401 | 1.65461 | null | CO_3818249168976126400605626 | 3818249168976126400605626949726062146174193954844614481053803576522335219381210169053919785540746454390538851874416456340575171772969824258067895806245338 | 3206098636510616479017998026188766279197048144063298720981823693869882190675103053980265939874168541775295752707052515998511962699232468514360883410103476 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.048246623624,
0.591531763519,
-0.022933275992
],
[
-1.249111121077,
-0.260710565145,
0.024633339033
],
[
1.077213380976,
-0.327975426439,
-0.009143474972
],
[
0.044372223678,
1.059534343205,
-1.0257407265
],
[
-0.018481144913,
1.37615319754... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_849"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_4903897714656506787987098 | 4903897714656506787987098948471851371176689040887717901063700557865816641139405098234536452678594966021106816525795531711933223941084328797375754315480038 | 2025-04-16T19:56:48 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.449793 | [
[
-1.0012782590874285,
0.50791081471827,
-1.0878517876545335
],
[
-0.08216945562522002,
-0.2101082090703612,
0.4755186285019216
],
[
-0.2459657232842133,
-0.7089322950303498,
0.10409129474163713
],
[
0.39222997496581535,
-0.13838177257842277,
0.06875483101... | [] | null | null | null | null | null | null | 1.563315 | 0.840457 | null | CO_1035197410323055565884902 | 10351974103230555658849020051400168827078798064317327081572533698128944706429256789609732223379763328190373676914345694558511961871129392749917590229956604 | 8305909779180964894937956099521640660948112990084375925464328436545554100002675591303133611427293119595840546450399593502269188237315624978377360616679444 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.013983453263,
-0.553089517682,
-0.001942611313
],
[
-1.30778995718,
0.248566756579,
-0.002576973562
],
[
1.164290622646,
0.310343027807,
0.007704062351
],
[
-0.039812907225,
-1.220725761051,
0.851320689279
],
[
-0.054242255108,
-1.103924308... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_623"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |